#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:01:25 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300823 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/84/7718496.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7718496
loop_
_publ_author_name
'Jin, Chao-Yi'
'Zhang, Qiuxue'
'Tang, Jinkui'
'Cheng, Peng'
'Li, Licun'
_publ_section_title
;
 Unusual zig-zag-shaped Ln-radical coordination networks derived from a
 nitronyl nitroxide with two imidazole groups:
 single-crystal-to-single-crystal transformations and magnetic properties.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7718
_journal_page_last               7725
_journal_paper_doi               10.1039/d4dt03488k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'C332 H204 F216 Gd12 N48 O88, 4[C6H14], 3.5[C6H14]'
_chemical_formula_sum            'C377 H309 F216 Gd12 N48 O88'
_chemical_formula_weight         12910.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-03-12
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-27 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.1262(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.9697(4)
_cell_length_b                   22.8066(2)
_cell_length_c                   40.7239(4)
_cell_measurement_reflns_used    40352
_cell_measurement_temperature    113.00
_cell_measurement_theta_max      77.4680
_cell_measurement_theta_min      3.6990
_cell_volume                     25873.6(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      113.00
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -138.00 -19.00   0.50    9.00    --  -49.00 -55.00  89.05  238
  2  ω   -138.00 -19.00   0.50    9.00    --  -49.00 -51.00-121.68  238
  3  ω    -82.00  40.00   0.50    9.00    --  -49.00  68.00  -0.35  244
  4  ω    -79.00  40.00   0.50    9.00    --  -49.00  57.00 -60.00  238
  5  ω   -144.00 -21.00   0.50   18.00    -- -110.00  72.00-120.00  246
  6  ω   -144.00 -60.00   0.50   18.00    -- -110.00  72.00-150.00  168
  7  ω   -110.00 -84.00   0.50   18.00    -- -110.00 -50.00 -77.28   52
  8  ω    -85.00 -39.00   0.50   18.00    -- -110.00  72.00 150.00   92
  9  ω   -144.00-102.00   0.50   18.00    -- -110.00  72.00 150.00   84
 10  ω   -189.00 -80.00   0.50   18.00    -- -110.00 -72.00  30.00  218
 11  ω    -46.00 -21.00   0.50   18.00    -- -110.00  72.00-150.00   50
 12  ω   -198.00-119.00   0.50   18.00    -- -110.00 -57.00 -90.00  158
 13  ω   -126.00 -76.00   0.50   18.00    -- -110.00 -36.00  68.71  100
 14  ω   -198.00-153.00   0.50   18.00    -- -110.00 -36.00  68.71   90
 15  ω   -193.00-139.00   0.50   18.00    -- -110.00 -50.00 -77.28  108
 16  ω   -193.00 -88.00   0.50   18.00    -- -110.00 -49.00 140.53  210
 17  ω   -114.00 -22.00   0.50   18.00    -- -110.00  72.00 120.00  184
 18  ω   -187.00-147.00   0.50   18.00    -- -110.00 -72.00  90.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0464307000
_diffrn_orient_matrix_UB_12      -0.0208736000
_diffrn_orient_matrix_UB_13      -0.0140876000
_diffrn_orient_matrix_UB_21      0.0177162000
_diffrn_orient_matrix_UB_22      0.0638952000
_diffrn_orient_matrix_UB_23      -0.0008529000
_diffrn_orient_matrix_UB_31      0.0242678000
_diffrn_orient_matrix_UB_32      -0.0067240000
_diffrn_orient_matrix_UB_33      0.0352538000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1051
_diffrn_reflns_av_unetI/netI     0.1094
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            154615
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        49.754
_diffrn_reflns_theta_max         49.754
_diffrn_reflns_theta_min         3.412
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear bluish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       plate
_exptl_crystal_F_000             12646
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.018
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.514(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7798
_refine_ls_number_reflns         50547
_refine_ls_number_restraints     9341
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0817
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1427P)²+59.3733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2250
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_full    0.923
_reflns_Friedel_fraction_max     0.923
_reflns_number_gt                41809
_reflns_number_total             50547
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03488k2.cif
_cod_data_source_block           Gd
_cod_depositor_comments
'Adding full bibliography for 7718494--7718497.cif.'
_cod_database_code               7718496
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.403
_shelx_estimated_absorpt_t_min   0.215
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.486(4)
 0.514(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 F105-C111 = F18-C111 = F15-C111 = F81-C125 = F73-C125 = F84-C125 = F97-C351 =
 F39-C351 = F129-C351 = F142-C269 = F268-C352 = F153-C269 = F269-C352 = F144-
 C269 = F267-C352 = F177-C210 = F237-C338 = F88-C210 = F234-C338 = F126-C210 =
 F236-C338 = F215-C310 = F201-C310 = F124-C310 = F235-C342 = F239-C342 = F238-
 C342
 1.39 with sigma of 0.01
 C315-C155 = C384-C333 = C334-C336 = C288-C335 = C288-C252 = C322-C194 = C327-
 C330 = C331-C329 = C325-C294 = C10-C78 = C73-C181 = C3-C35 = C289-C166 = C173-
 C152 = C313-C312 = C376-C312 = C271-C146 = C371-C146 = C305-C266 = C305-C348 =
 C248-C115 = C150-C144 = C55-C147 = C253-C164 = C373-C187 = C187-C161 = C381-
 C190 = C309-C237 = C380-C160 = C193-C127 = C58-C154 = C60-C36 = C205-C195 =
 C349-C262 = C262-C258 = C186-C138 = C350-C186 = C59-C40 = C378-C40 = C377-C117
 = C117-C12 = C353-C170 = C290-C170 = C65-C64 = C311-C215 = C198-C153 = C379-
 C198 = C268-C139 = C81-C375 = C81-C278 = C298-C352 = C298-C269 = C351-C293 =
 C111-C203 = C276-C125 = C342-C340 = C310-C301 = C338-C339 = C297-C210 = C50-
 C319
 1.5 with sigma of 0.01
 F190-C252 = F171-C252 = F189-C252 = F233-C335 = F231-C335 = F232-C335 = F176-
 C325 = F202-C325 = F220-C331 = F133-C325 = F218-C331 = F219-C331 = F118-C322 =
 F217-C330 = F216-C330 = F116-C322 = F221-C330 = F213-C322 = F227-C333 = F210-
 C324 = F224-C333 = F225-C333 = F214-C324 = F209-C324 = F229-C334 = F58-C334 =
 F228-C334 = F51-C334 = F230-C334 = F148-C334 = F226-C332 = F212-C155 = F222-
 C332 = F163-C155 = F168-C155 = F223-C332
 1.39 with sigma of 0.01
 H11F-H19A = H27D-H30B
 2.01 with sigma of 0.01
 C293-C292 = C298-C292 = C341-C340 = C306-C301 = C306-C297 = C341-C339 = C276-
 C148 = C203-C148 = C329-C328 = C294-C264 = C327-C328 = C264-C194 = C315-C314 =
 C314-C384 = C288-C337 = C337-C336 = C61-C181 = C10-C61 = C7-C3 = C7-C166 =
 C312-C223 = C223-C173 = C295-C198 = C295-C215 = C86-C139 = C86-C81 = C65-C159 =
  C170-C159 = C205-C167 = C60-C167 = C282-C186 = C282-C262 = C40-C221 = C221-
 C117 = C55-C15 = C164-C15 = C144-C124 = C248-C124 = C238-C146 = C305-C238 =
 C154-C142 = C142-C127 = C160-C141 = C237-C141 = C220-C190 = C220-C187
 1.41 with sigma of 0.01
 H12A-H14B
 2.01 with sigma of 0.01
 F249-F251
 2.2 with sigma of 0.02
 F243-C346 = F179-C254 = F242-C346 = F1A-C254 = F244-C346 = F192-C254 = F240-
 C347 = F245-C347 = F241-C347 = F162-C326 = F193-C326 = F166-C326 = F122-C260 =
 F158-C260 = F285-C360 = F286-C360 = F287-C360 = F143-C260 = F145-C156 = F283-
 C359 = F68-C156 = F284-C359 = F160-C156 = F282-C359 = F164-C261 = F278-C355 =
 F276-C355 = F187-C261 = F137-C261 = F277-C355 = F280-C358 = F204-C321 = F281-
 C358 = F198-C321 = F279-C358 = F188-C321
 1.39 with sigma of 0.01
 F94-C240 = F181-C240 = F136-C240 = F98-C239 = F352-C383 = F139-C239 = F351-
 C383 = F43-C239 = F350-C383 = F288-C361 = F151-C216 = F49-C216 = F289-C361 =
 F56-C216 = F290-C361 = F41-C208 = F72-C208 = F71-C208 = F178-C1A = F110-C1A =
 F31-C1A = F349-C382 = F347-C382 = F121-C219 = F348-C382 = F170-C219 = F102-C219
 1.39 with sigma of 0.01
 F109-C363 = F130-C151 = F296-C151 = F295-C363 = F157-C363 = F294-C151 = F50-
 C79 = F293-C362 = F85-C79 = F291-C362 = F292-C362 = F87-C79 = F8-C42 = F10-C42
 = F206-C42 = F55-C113 = F12-C113 = F23-C113 = F298-C364 = F205-C323 = F194-
 C323 = F297-C364 = F299-C364 = F114-C323 = F96-C183 = F302-C365 = F300-C365 =
 F59-C183 = F301-C365 = F90-C183
 1.39 with sigma of 0.01
 F275-C354 = F64-C244 = F274-C354 = F26-C244 = F152-C244 = F273-C354 = F38-
 C140 = F24-C140 = F5-C140 = F83-C74 = F103-C74 = F119-C74 = F1-C16 = F9-C16 =
 F33-C16 = F11-C1 = F6-C1 = F3-C1 = F63-C171 = F13-C171 = F17-C171
 1.39 with sigma of 0.01
 F186-C197 = F305-C369 = F303-C369 = F147-C197 = F308-C369 = F131-C197 = F47-
 C57 = F19-C57 = F21-C57 = F28-C103 = F2-C103 = F14-C103 = F307-C368 = F146-
 C191 = F150-C191 = F304-C368 = F306-C368 = F169-C191 = F182-C317 = F316-C372 =
 F175-C317 = F314-C372 = F315-C372 = F95-C317 = F312-C85 = F92-C85 = F311-C85 =
 F195-C85 = F313-C85 = F52-C85
 1.39 with sigma of 0.01
 F101-C64 = F20-C64 = F93-C64 = F208-C311 = F207-C311 = F211-C311 = F89-C153 =
 F337-C379 = F120-C153 = F335-C379 = F30-C153 = F336-C379 = F325-C375 = F184-
 C278 = F323-C375 = F165-C278 = F324-C375 = F180-C278 = F123-C290 = F272-C353 =
 F183-C290 = F271-C353 = F104-C290 = F270-C353 = F320-C374 = F61-C268 = F172-
 C268 = F321-C374 = F82-C268 = F322-C374
 1.39 with sigma of 0.01
 F125-C138 = F259-C350 = F174-C138 = F260-C350 = F258-C350 = F155-C138 = F256-
 C349 = F191-C258 = F255-C349 = F128-C258 = F156-C258 = F257-C349 = F40-C12 =
 F329-C377 = F331-C377 = F53-C12 = F330-C377 = F141-C12 = F332-C378 = F62-C59 =
 F80-C59 = F333-C378 = F203-C59 = F334-C378 = F262-C36 = F67-C36 = F263-C36 =
 F86-C36 = F261-C36 = F77-C36
 1.39 with sigma of 0.01
 F135-C58 = F75-C58 = F7-C58 = F70-C193 = F16-C193 = F57-C193 = F107-C299 =
 F342-C380 = F140-C299 = F343-C380 = F197-C299 = F341-C380 = F199-C309 = F338-
 C309 = F106-C309 = F340-C309 = F161-C309 = F339-C309 = F200-C161 = F319-C373 =
 F317-C161 = F99-C373 = F159-C161 = F318-C373 = F346-C381 = F173-C286 = F344-
 C381 = F167-C286 = F345-C381 = F112-C286
 1.39 with sigma of 0.01
 F69-C150 = F251-C150 = F37-C150 = F250-C150 = F65-C150 = F249-C150 = F74-C115
 = F248-C115 = F115-C115 = F246-C115 = F100-C115 = F247-C115 = F254-C348 = F252-
 C348 = F149-C266 = F196-C266 = F253-C348 = F108-C266 = F35-C253 = F32-C253 =
 F34-C253 = F44-C147 = F48-C147 = F46-C147 = F127-C271 = F309-C371 = F138-C271 =
  F310-C371 = F113-C371 = F113-C271
 1.39 with sigma of 0.01
 F25-C35 = F54-C35 = F22-C35 = F79-C152 = F36-C152 = F66-C152 = F91-C289 = F78-
 C289 = F76-C289 = F42-C78 = F29-C78 = F4-C78 = F27-C73 = F45-C73 = F60-C73 =
 F327-C376 = F117-C313 = F326-C376 = F154-C313 = F111-C313 = F328-C376
 1.39 with sigma of 0.01
 O87-C384 = O75-C315
 1.26 with sigma of 0.001
 C169-C119 = C63-C169 = C255-C184 = C172-C184 = C366-C367 = C316-C128 = C157-
 C128 = C217-C206 = C107-C206 = C13-C14 = C13-C41 = C72-C168 = C43-C168 = C307-
 C116 = C8-C116 = C281-C200 = C200-C121 = C9-C2 = C9-C53 = C11-C56 = C56-C249 =
 C285-C263 = C285-C265 = C280-C158 = C158-C114 = C102-C256 = C256-C149 = C300-
 C274 = C277-C274 = C345-C344 = C251-C196 = C343-C344 = C196-C188
 1.41 with sigma of 0.01
 C57-C119 = C103-C63 = C255-C191 = C366-C369 = C172-C197 = C317-C316 = C372-
 C316 = C85-C157 = C217-C183 = C365-C217 = C107-C364 = C107-C323 = C42-C14 =
 C41-C113 = C363-C43 = C43-C151 = C362-C72 = C79-C72 = C307-C171 = C8-C1 = C74-
 C2 = C53-C16 = C140-C121 = C354-C281 = C281-C244 = C249-C208 = C11-C1A = C382-
 C263 = C263-C219 = C265-C216 = C361-C265 = C358-C357 = C321-C300 = C355-C277 =
 C277-C261 = C343-C346 = C254-C188 = C347-C345 = C326-C251 = C360-C149 = C260-
 C149 = C102-C359 = C102-C156 = C280-C240 = C383-C114 = C239-C114 = C384-C324
 1.5 with sigma of 0.01
 F124-C310 \\sim F235-C342
 with sigma of 0.02
 F126-C210 \\sim F236-C338
 with sigma of 0.02
 C310-F201 \\sim C310-F124 \\sim C310-F215
 with sigma of 0.02
 C335-F231 \\sim C335-F232 \\sim C335-F233
 with sigma of 0.02
 C252-F171 \\sim C252-F189 \\sim C252-F190
 with sigma of 0.02
 F124-C301 \\sim F235-C340
 with sigma of 0.04
 F126-C297 \\sim F236-C339
 with sigma of 0.04
 F88-C210 \\sim F234-C338
 with sigma of 0.02
 C210-C297 \\sim C338-C339
 with sigma of 0.02
 C210-F177 \\sim C210-F126
 with sigma of 0.02
 C301-C310 \\sim C340-C342
 with sigma of 0.02
 F124-F201 \\sim F235-F238
 with sigma of 0.04
 C301-C306 \\sim C340-C341
 with sigma of 0.02
 F88-F126 \\sim F234-F236
 with sigma of 0.04
 C210-F177 \\sim C338-F237
 with sigma of 0.02
 C297-C301 \\sim C339-C340
 with sigma of 0.04
 C297-C306 \\sim C339-C341
 with sigma of 0.02
 F201-C310 \\sim F238-C342
 with sigma of 0.02
 F126-F177 \\sim F236-F237
 with sigma of 0.04
 F124-F215 \\sim F235-F239
 with sigma of 0.04
 C210-C306 \\sim C338-C341
 with sigma of 0.04
 F88-C297 \\sim F234-C339
 with sigma of 0.04
 F201-C301 \\sim F238-C340
 with sigma of 0.04
 F130-C151 \\sim F295-C363
 with sigma of 0.04
 F177-C297 \\sim F126-C297
 with sigma of 0.04
 C338-F236 \\sim C338-F237
 with sigma of 0.02
 C301-F215 \\sim C340-F239
 with sigma of 0.04
 C310-F215 \\sim C342-F239
 with sigma of 0.02
 F177-C297 \\sim F237-C339
 with sigma of 0.04
 F236-C339 \\sim F237-C339
 with sigma of 0.04
 C161-C187 \\sim C373-C187
 with sigma of 0.02
 C306-C310 \\sim C341-C342
 with sigma of 0.04
 C43-C151 \\sim C43-C363
 with sigma of 0.02
 C43-F130 \\sim C43-F295
 with sigma of 0.04
 F99-C161 \\sim F317-C373
 with sigma of 0.04
 F109-C151 \\sim F294-C363
 with sigma of 0.02
 F109-F130 \\sim F294-F295
 with sigma of 0.04
 F116-C322 \\sim F216-C330
 with sigma of 0.02
 F130-F157 \\sim F295-F296
 with sigma of 0.04
 C151-F157 \\sim C363-F296
 with sigma of 0.04
 F118-C322 \\sim F217-C330
 with sigma of 0.02
 F133-C325 \\sim F218-C331
 with sigma of 0.02
 C194-C264 \\sim C327-C328
 with sigma of 0.02
 C194-C322 \\sim C327-C330
 with sigma of 0.02
 F176-C325 \\sim F219-C331
 with sigma of 0.02
 C264-C294 \\sim C328-C329
 with sigma of 0.02
 C294-C325 \\sim C329-C331
 with sigma of 0.02
 F202-C325 \\sim F220-C331
 with sigma of 0.02
 C322-F213 \\sim C330-F221
 with sigma of 0.02
 F116-F118 \\sim F216-F217
 with sigma of 0.04
 F116-C194 \\sim F216-C327
 with sigma of 0.04
 F116-F213 \\sim F216-F221
 with sigma of 0.04
 F118-C194 \\sim F217-C327
 with sigma of 0.04
 F118-F213 \\sim F217-F221
 with sigma of 0.04
 F133-F176 \\sim F218-F219
 with sigma of 0.04
 F133-C294 \\sim F218-C329
 with sigma of 0.04
 F133-F202 \\sim F218-F220
 with sigma of 0.04
 C194-C294 \\sim C327-C329
 with sigma of 0.04
 C194-F213 \\sim C327-F221
 with sigma of 0.04
 F176-C294 \\sim F219-C329
 with sigma of 0.04
 F176-F202 \\sim F219-F220
 with sigma of 0.04
 C264-C322 \\sim C328-C330
 with sigma of 0.04
 C264-C325 \\sim C328-C331
 with sigma of 0.04
 C294-F202 \\sim C329-F220
 with sigma of 0.04
 C155-F163 \\sim C332-F222
 with sigma of 0.02
 C155-F168 \\sim C332-F223
 with sigma of 0.02
 C155-F212 \\sim C332-F226
 with sigma of 0.02
 F209-C324 \\sim F224-C333
 with sigma of 0.02
 F210-C324 \\sim F225-C333
 with sigma of 0.02
 C324-F214 \\sim C333-F227
 with sigma of 0.02
 F163-F168 \\sim F222-F223
 with sigma of 0.04
 F163-F212 \\sim F222-F226
 with sigma of 0.04
 F168-F212 \\sim F223-F226
 with sigma of 0.04
 F209-F210 \\sim F224-F225
 with sigma of 0.04
 F209-F214 \\sim F224-F227
 with sigma of 0.04
 F210-F214 \\sim F225-F227
 with sigma of 0.04
 F51-F58 \\sim F228-F229
 with sigma of 0.04
 F51-F148 \\sim F228-F230
 with sigma of 0.04
 F58-F148 \\sim F229-F230
 with sigma of 0.04
 F171-F189 \\sim F231-F232
 with sigma of 0.04
 F171-F190 \\sim F231-F233
 with sigma of 0.04
 F189-F190 \\sim F232-F233
 with sigma of 0.04
 F88-F177 \\sim F234-F237
 with sigma of 0.04
 F201-F215 \\sim F238-F239
 with sigma of 0.04
 C188-C196 \\sim C343-C344
 with sigma of 0.02
 C188-C254 \\sim C343-C346
 with sigma of 0.02
 C196-C251 \\sim C344-C345
 with sigma of 0.02
 F162-C326 \\sim F240-C347
 with sigma of 0.02
 F166-C326 \\sim F241-C347
 with sigma of 0.02
 F1A-C254 \\sim F242-C346
 with sigma of 0.02
 C251-C326 \\sim C345-C347
 with sigma of 0.02
 C254-F179 \\sim C346-F243
 with sigma of 0.02
 C254-F192 \\sim C346-F244
 with sigma of 0.02
 F193-C326 \\sim F245-C347
 with sigma of 0.02
 C188-F1A \\sim C343-F242
 with sigma of 0.04
 C188-C251 \\sim C343-C345
 with sigma of 0.04
 C188-F179 \\sim C343-F243
 with sigma of 0.04
 C188-F192 \\sim C343-F244
 with sigma of 0.04
 C196-C254 \\sim C344-C346
 with sigma of 0.04
 C196-C326 \\sim C344-C347
 with sigma of 0.04
 F162-F166 \\sim F240-F241
 with sigma of 0.04
 F162-C251 \\sim F240-C345
 with sigma of 0.04
 F162-F193 \\sim F240-F245
 with sigma of 0.04
 F166-C251 \\sim F241-C345
 with sigma of 0.04
 F166-F193 \\sim F241-F245
 with sigma of 0.04
 F1A-F179 \\sim F242-F243
 with sigma of 0.04
 F1A-F192 \\sim F242-F244
 with sigma of 0.04
 C251-F193 \\sim C345-F245
 with sigma of 0.04
 F179-F192 \\sim F243-F244
 with sigma of 0.04
 F231-F232 \\sim F231-F233 \\sim F232-F233
 with sigma of 0.04
 F171-F189 \\sim F171-F190 \\sim F189-F190
 with sigma of 0.04
 F74-C115 \\sim F248-C115
 with sigma of 0.02
 F100-C115 \\sim F247-C115
 with sigma of 0.02
 C115-F115 \\sim C115-F246
 with sigma of 0.02
 F37-C150 \\sim F250-C150
 with sigma of 0.02
 F65-C150 \\sim F249-C150
 with sigma of 0.02
 F69-C150 \\sim F251-C150
 with sigma of 0.02
 F149-C266 \\sim F253-C348
 with sigma of 0.02
 C266-C305 \\sim C348-C305
 with sigma of 0.02
 F108-F149 \\sim F252-F253
 with sigma of 0.04
 F108-C266 \\sim F252-C348
 with sigma of 0.04
 F108-F196 \\sim F252-F254
 with sigma of 0.04
 F108-C305 \\sim F252-C305
 with sigma of 0.04
 F149-F196 \\sim F253-F254
 with sigma of 0.04
 F149-C305 \\sim F253-C305
 with sigma of 0.04
 C266-F196 \\sim C348-F254
 with sigma of 0.04
 F196-C305 \\sim F254-C305
 with sigma of 0.04
 F128-C258 \\sim F256-C349
 with sigma of 0.02
 F156-C258 \\sim F255-C349
 with sigma of 0.02
 C258-C262 \\sim C349-C262
 with sigma of 0.02
 C258-F191 \\sim C349-F257
 with sigma of 0.02
 F128-F156 \\sim F256-F255
 with sigma of 0.04
 F128-C262 \\sim F256-C262
 with sigma of 0.04
 F128-F191 \\sim F256-F257
 with sigma of 0.04
 F156-C262 \\sim F255-C262
 with sigma of 0.04
 F156-F191 \\sim F255-F257
 with sigma of 0.04
 C262-F191 \\sim C262-F257
 with sigma of 0.04
 F125-C138 \\sim F260-C350
 with sigma of 0.02
 C138-C186 \\sim C350-C186
 with sigma of 0.02
 C138-F155 \\sim C350-F259
 with sigma of 0.02
 C138-F174 \\sim C350-F258
 with sigma of 0.02
 F125-C186 \\sim F260-C186
 with sigma of 0.04
 F125-F155 \\sim F260-F259
 with sigma of 0.04
 F125-F174 \\sim F260-F258
 with sigma of 0.04
 C186-F155 \\sim C186-F259
 with sigma of 0.04
 C186-F174 \\sim C186-F258
 with sigma of 0.04
 F155-F174 \\sim F259-F258
 with sigma of 0.04
 F67-C36 \\sim F263-C36
 with sigma of 0.02
 C36-F77 \\sim C36-F262
 with sigma of 0.02
 C36-F86 \\sim C36-F261
 with sigma of 0.02
 F132-C195 \\sim F266-C195
 with sigma of 0.02
 F134-C195 \\sim F264-C195
 with sigma of 0.02
 C195-F185 \\sim C195-F265
 with sigma of 0.02
 F39-C351 \\sim F129-C351 \\sim F97-C351
 with sigma of 0.02
 F142-C269 \\sim F268-C352
 with sigma of 0.02
 F144-C269 \\sim F267-C352
 with sigma of 0.02
 F153-C269 \\sim F269-C352
 with sigma of 0.02
 C269-C298 \\sim C352-C298
 with sigma of 0.02
 F142-F144 \\sim F268-F267
 with sigma of 0.04
 F142-F153 \\sim F268-F269
 with sigma of 0.04
 F142-C298 \\sim F268-C298
 with sigma of 0.04
 F144-F153 \\sim F267-F269
 with sigma of 0.04
 F144-C298 \\sim F267-C298
 with sigma of 0.04
 F153-C298 \\sim F269-C298
 with sigma of 0.04
 F104-C290 \\sim F272-C353
 with sigma of 0.02
 F123-C290 \\sim F271-C353
 with sigma of 0.02
 C170-C290 \\sim C170-C353
 with sigma of 0.02
 F183-C290 \\sim F270-C353
 with sigma of 0.02
 F104-F123 \\sim F272-F271
 with sigma of 0.04
 F104-C170 \\sim F272-C170
 with sigma of 0.04
 F104-F183 \\sim F272-F270
 with sigma of 0.04
 F123-C170 \\sim F271-C170
 with sigma of 0.04
 F123-F183 \\sim F271-F270
 with sigma of 0.04
 C170-F183 \\sim C170-F270
 with sigma of 0.04
 F26-C244 \\sim F274-C354
 with sigma of 0.02
 F64-C244 \\sim F275-C354
 with sigma of 0.02
 F152-C244 \\sim F273-C354
 with sigma of 0.02
 C244-C281 \\sim C354-C281
 with sigma of 0.02
 F26-F64 \\sim F274-F275
 with sigma of 0.04
 F26-F152 \\sim F274-F273
 with sigma of 0.04
 F26-C281 \\sim F274-C281
 with sigma of 0.04
 F64-F152 \\sim F275-F273
 with sigma of 0.04
 F64-C281 \\sim F275-C281
 with sigma of 0.04
 F152-C281 \\sim F273-C281
 with sigma of 0.04
 F137-C261 \\sim F276-C355
 with sigma of 0.02
 F164-C261 \\sim F277-C355
 with sigma of 0.02
 C261-F187 \\sim C355-F278
 with sigma of 0.02
 C261-C277 \\sim C355-C277
 with sigma of 0.02
 F188-C321 \\sim F279-C358
 with sigma of 0.02
 F198-C321 \\sim F280-C358
 with sigma of 0.02
 C300-C321 \\sim C357-C358
 with sigma of 0.02
 F204-C321 \\sim F281-C358
 with sigma of 0.02
 F137-F164 \\sim F276-F277
 with sigma of 0.04
 F137-F187 \\sim F276-F278
 with sigma of 0.04
 F137-C277 \\sim F276-C277
 with sigma of 0.04
 F164-F187 \\sim F277-F278
 with sigma of 0.04
 F164-C277 \\sim F277-C277
 with sigma of 0.04
 F187-C277 \\sim F278-C277
 with sigma of 0.04
 F188-F198 \\sim F279-F280
 with sigma of 0.04
 F188-C300 \\sim F279-C357
 with sigma of 0.04
 F188-F204 \\sim F279-F281
 with sigma of 0.04
 C277-C300 \\sim C277-C357
 with sigma of 0.04
 F198-C300 \\sim F280-C357
 with sigma of 0.04
 F198-F204 \\sim F280-F281
 with sigma of 0.04
 C300-F204 \\sim C357-F281
 with sigma of 0.04
 F68-C156 \\sim F284-C359
 with sigma of 0.02
 C102-C156 \\sim C102-C359
 with sigma of 0.02
 C156-F145 \\sim C359-F283
 with sigma of 0.02
 C156-F160 \\sim C359-F282
 with sigma of 0.02
 F68-C102 \\sim F284-C102
 with sigma of 0.04
 F68-F145 \\sim F284-F283
 with sigma of 0.04
 F68-F160 \\sim F284-F282
 with sigma of 0.04
 C102-F145 \\sim C102-F283
 with sigma of 0.04
 C102-F160 \\sim C102-F282
 with sigma of 0.04
 F145-F160 \\sim F283-F282
 with sigma of 0.04
 F122-C260 \\sim F285-C360
 with sigma of 0.02
 C149-C260 \\sim C149-C360
 with sigma of 0.02
 F143-C260 \\sim F287-C360
 with sigma of 0.02
 F158-C260 \\sim F286-C360
 with sigma of 0.02
 F122-C149 \\sim F285-C149
 with sigma of 0.04
 F122-F143 \\sim F285-F287
 with sigma of 0.04
 F122-F158 \\sim F285-F286
 with sigma of 0.04
 C149-F143 \\sim C149-F287
 with sigma of 0.04
 C149-F158 \\sim C149-F286
 with sigma of 0.04
 F143-F158 \\sim F287-F286
 with sigma of 0.04
 F49-C216 \\sim F288-C361
 with sigma of 0.02
 F56-C216 \\sim F289-C361
 with sigma of 0.02
 F151-C216 \\sim F290-C361
 with sigma of 0.02
 C216-C265 \\sim C361-C265
 with sigma of 0.02
 F49-F56 \\sim F288-F289
 with sigma of 0.04
 F49-F151 \\sim F288-F290
 with sigma of 0.04
 F49-C265 \\sim F288-C265
 with sigma of 0.04
 F56-F151 \\sim F289-F290
 with sigma of 0.04
 F56-C265 \\sim F289-C265
 with sigma of 0.04
 F151-C265 \\sim F290-C265
 with sigma of 0.04
 F50-C79 \\sim F292-C362
 with sigma of 0.02
 F85-C79 \\sim F291-C362
 with sigma of 0.02
 F87-C79 \\sim F293-C362
 with sigma of 0.02
 C72-C79 \\sim C72-C362
 with sigma of 0.02
 F50-F85 \\sim F292-F291
 with sigma of 0.04
 F50-F87 \\sim F292-F293
 with sigma of 0.04
 F50-C72 \\sim F292-C72
 with sigma of 0.04
 F85-F87 \\sim F291-F293
 with sigma of 0.04
 F85-C72 \\sim F291-C72
 with sigma of 0.04
 F87-C72 \\sim F293-C72
 with sigma of 0.04
 C43-F109 \\sim C43-F294
 with sigma of 0.04
 C43-F157 \\sim C43-F296
 with sigma of 0.04
 F109-F157 \\sim F294-F296
 with sigma of 0.04
 C107-C323 \\sim C107-C364
 with sigma of 0.02
 F114-C323 \\sim F297-C364
 with sigma of 0.02
 F194-C323 \\sim F298-C364
 with sigma of 0.02
 F205-C323 \\sim F299-C364
 with sigma of 0.02
 C107-F114 \\sim C107-F297
 with sigma of 0.04
 C107-F194 \\sim C107-F298
 with sigma of 0.04
 C107-F205 \\sim C107-F299
 with sigma of 0.04
 F114-F194 \\sim F297-F298
 with sigma of 0.04
 F114-F205 \\sim F297-F299
 with sigma of 0.04
 F194-F205 \\sim F298-F299
 with sigma of 0.04
 F59-C183 \\sim F302-C365
 with sigma of 0.02
 F90-C183 \\sim F300-C365
 with sigma of 0.02
 F96-C183 \\sim F301-C365
 with sigma of 0.02
 C183-C217 \\sim C365-C217
 with sigma of 0.02
 F59-F90 \\sim F302-F300
 with sigma of 0.04
 F59-F96 \\sim F302-F301
 with sigma of 0.04
 F59-C217 \\sim F302-C217
 with sigma of 0.04
 F90-F96 \\sim F300-F301
 with sigma of 0.04
 F90-C217 \\sim F300-C217
 with sigma of 0.04
 F96-C217 \\sim F301-C217
 with sigma of 0.04
 F131-C197 \\sim F303-C369
 with sigma of 0.02
 F146-C191 \\sim F304-C368
 with sigma of 0.02
 F147-C197 \\sim F305-C369
 with sigma of 0.02
 C172-C184 \\sim C366-C367
 with sigma of 0.02
 C172-C197 \\sim C366-C369
 with sigma of 0.02
 F150-C191 \\sim F306-C368
 with sigma of 0.02
 C191-F169 \\sim C368-F307
 with sigma of 0.02
 C197-F186 \\sim C369-F308
 with sigma of 0.02
 F131-F147 \\sim F303-F305
 with sigma of 0.04
 F131-C172 \\sim F303-C366
 with sigma of 0.04
 F131-F186 \\sim F303-F308
 with sigma of 0.04
 F146-F150 \\sim F304-F306
 with sigma of 0.04
 F146-F169 \\sim F304-F307
 with sigma of 0.04
 F147-C172 \\sim F305-C366
 with sigma of 0.04
 F147-F186 \\sim F305-F308
 with sigma of 0.04
 C172-F186 \\sim C366-F308
 with sigma of 0.04
 F150-F169 \\sim F306-F307
 with sigma of 0.04
 C184-C191 \\sim C367-C368
 with sigma of 0.04
 C184-C197 \\sim C367-C369
 with sigma of 0.04
 F113-C271 \\sim F113-C371
 with sigma of 0.02
 F127-C271 \\sim F309-C371
 with sigma of 0.02
 F138-C271 \\sim F310-C371
 with sigma of 0.02
 C146-C271 \\sim C146-C371
 with sigma of 0.02
 F113-F127 \\sim F113-F309
 with sigma of 0.04
 F113-F138 \\sim F113-F310
 with sigma of 0.04
 F127-F138 \\sim F309-F310
 with sigma of 0.04
 F127-C146 \\sim F309-C146
 with sigma of 0.04
 F138-C146 \\sim F310-C146
 with sigma of 0.04
 F52-C85 \\sim F311-C85
 with sigma of 0.02
 F92-C85 \\sim F313-C85
 with sigma of 0.02
 C85-F195 \\sim C85-F312
 with sigma of 0.02
 F95-C317 \\sim F315-C372
 with sigma of 0.02
 F175-C317 \\sim F314-C372
 with sigma of 0.02
 F182-C317 \\sim F316-C372
 with sigma of 0.02
 C316-C317 \\sim C316-C372
 with sigma of 0.02
 F95-F175 \\sim F315-F314
 with sigma of 0.04
 F95-F182 \\sim F315-F316
 with sigma of 0.04
 F95-C316 \\sim F315-C316
 with sigma of 0.04
 F175-F182 \\sim F314-F316
 with sigma of 0.04
 F175-C316 \\sim F314-C316
 with sigma of 0.04
 F182-C316 \\sim F316-C316
 with sigma of 0.04
 F99-C187 \\sim F317-C187
 with sigma of 0.04
 F159-F200 \\sim F159-F317
 with sigma of 0.04
 F99-F318 \\sim F99-F319
 with sigma of 0.04
 C373-F99 \\sim C373-F319
 with sigma of 0.02
 F61-C268 \\sim F321-C374
 with sigma of 0.02
 F82-C268 \\sim F320-C374
 with sigma of 0.02
 C139-C268 \\sim C139-C374
 with sigma of 0.02
 F172-C268 \\sim F322-C374
 with sigma of 0.02
 F61-F82 \\sim F321-F320
 with sigma of 0.04
 F61-C139 \\sim F321-C139
 with sigma of 0.04
 F61-F172 \\sim F321-F322
 with sigma of 0.04
 F82-C139 \\sim F320-C139
 with sigma of 0.04
 F82-F172 \\sim F320-F322
 with sigma of 0.04
 C139-F172 \\sim C139-F322
 with sigma of 0.04
 C81-C278 \\sim C81-C375
 with sigma of 0.02
 F165-C278 \\sim F325-C375
 with sigma of 0.02
 F180-C278 \\sim F323-C375
 with sigma of 0.02
 F184-C278 \\sim F324-C375
 with sigma of 0.02
 C81-F165 \\sim C81-F325
 with sigma of 0.04
 C81-F180 \\sim C81-F323
 with sigma of 0.04
 C81-F184 \\sim C81-F324
 with sigma of 0.04
 F165-F180 \\sim F325-F323
 with sigma of 0.04
 F165-F184 \\sim F325-F324
 with sigma of 0.04
 F180-F184 \\sim F323-F324
 with sigma of 0.04
 F111-C313 \\sim F326-C376
 with sigma of 0.02
 F117-C313 \\sim F328-C376
 with sigma of 0.02
 F154-C313 \\sim F327-C376
 with sigma of 0.02
 C312-C313 \\sim C312-C376
 with sigma of 0.02
 F111-F117 \\sim F326-F328
 with sigma of 0.04
 F111-F154 \\sim F326-F327
 with sigma of 0.04
 F111-C312 \\sim F326-C312
 with sigma of 0.04
 F117-F154 \\sim F328-F327
 with sigma of 0.04
 F117-C312 \\sim F328-C312
 with sigma of 0.04
 F154-C312 \\sim F327-C312
 with sigma of 0.04
 C12-F40 \\sim C377-F330
 with sigma of 0.02
 C12-F53 \\sim C377-F329
 with sigma of 0.02
 C12-C117 \\sim C377-C117
 with sigma of 0.02
 C12-F141 \\sim C377-F331
 with sigma of 0.02
 F40-F53 \\sim F330-F329
 with sigma of 0.04
 F40-C117 \\sim F330-C117
 with sigma of 0.04
 F40-F141 \\sim F330-F331
 with sigma of 0.04
 F53-C117 \\sim F329-C117
 with sigma of 0.04
 F53-F141 \\sim F329-F331
 with sigma of 0.04
 C117-F141 \\sim C117-F331
 with sigma of 0.04
 F62-C59 \\sim F333-C378
 with sigma of 0.02
 C40-C59 \\sim C40-C378
 with sigma of 0.02
 F80-C59 \\sim F334-C378
 with sigma of 0.02
 C59-F203 \\sim C378-F332
 with sigma of 0.02
 F62-C40 \\sim F333-C40
 with sigma of 0.04
 F62-F80 \\sim F333-F334
 with sigma of 0.04
 F62-F203 \\sim F333-F332
 with sigma of 0.04
 C40-F80 \\sim C40-F334
 with sigma of 0.04
 C40-F203 \\sim C40-F332
 with sigma of 0.04
 F80-F203 \\sim F334-F332
 with sigma of 0.04
 F30-C153 \\sim F337-C379
 with sigma of 0.02
 F89-C153 \\sim F335-C379
 with sigma of 0.02
 F120-C153 \\sim F336-C379
 with sigma of 0.02
 C153-C198 \\sim C379-C198
 with sigma of 0.02
 F30-F89 \\sim F337-F335
 with sigma of 0.04
 F30-F120 \\sim F337-F336
 with sigma of 0.04
 F30-C198 \\sim F337-C198
 with sigma of 0.04
 F89-F120 \\sim F335-F336
 with sigma of 0.04
 F89-C198 \\sim F335-C198
 with sigma of 0.04
 F120-C198 \\sim F336-C198
 with sigma of 0.04
 F106-C309 \\sim F339-C309
 with sigma of 0.02
 F161-C309 \\sim F338-C309
 with sigma of 0.02
 F199-C309 \\sim F340-C309
 with sigma of 0.02
 F107-C299 \\sim F343-C380
 with sigma of 0.02
 F140-C299 \\sim F341-C380
 with sigma of 0.02
 C160-C299 \\sim C160-C380
 with sigma of 0.02
 F197-C299 \\sim F342-C380
 with sigma of 0.02
 F107-F140 \\sim F343-F341
 with sigma of 0.04
 F107-C160 \\sim F343-C160
 with sigma of 0.04
 F107-F197 \\sim F343-F342
 with sigma of 0.04
 F140-C160 \\sim F341-C160
 with sigma of 0.04
 F140-F197 \\sim F341-F342
 with sigma of 0.04
 C160-F197 \\sim C160-F342
 with sigma of 0.04
 F112-C286 \\sim F344-C381
 with sigma of 0.02
 C190-C286 \\sim C190-C381
 with sigma of 0.02
 F167-C286 \\sim F346-C381
 with sigma of 0.02
 F173-C286 \\sim F345-C381
 with sigma of 0.02
 F112-C190 \\sim F344-C190
 with sigma of 0.04
 F112-F167 \\sim F344-F346
 with sigma of 0.04
 F112-F173 \\sim F344-F345
 with sigma of 0.04
 C190-F167 \\sim C190-F346
 with sigma of 0.04
 C190-F173 \\sim C190-F345
 with sigma of 0.04
 F167-F173 \\sim F346-F345
 with sigma of 0.04
 F102-C219 \\sim F348-C382
 with sigma of 0.02
 F121-C219 \\sim F347-C382
 with sigma of 0.02
 F170-C219 \\sim F349-C382
 with sigma of 0.02
 C219-C263 \\sim C382-C263
 with sigma of 0.02
 F102-F121 \\sim F348-F347
 with sigma of 0.04
 F102-F170 \\sim F348-F349
 with sigma of 0.04
 F102-C263 \\sim F348-C263
 with sigma of 0.04
 F121-F170 \\sim F347-F349
 with sigma of 0.04
 F121-C263 \\sim F347-C263
 with sigma of 0.04
 F170-C263 \\sim F349-C263
 with sigma of 0.04
 F43-C239 \\sim F352-C383
 with sigma of 0.02
 F98-C239 \\sim F351-C383
 with sigma of 0.02
 C114-C239 \\sim C114-C383
 with sigma of 0.02
 F139-C239 \\sim F350-C383
 with sigma of 0.02
 F43-F98 \\sim F352-F351
 with sigma of 0.04
 F43-C114 \\sim F352-C114
 with sigma of 0.04
 F43-F139 \\sim F352-F350
 with sigma of 0.04
 F98-C114 \\sim F351-C114
 with sigma of 0.04
 F98-F139 \\sim F351-F350
 with sigma of 0.04
 C114-F139 \\sim C114-F350
 with sigma of 0.04
 F317-F159 \\sim F200-F159 \\sim F317-F200
 with sigma of 0.01
 F313-F311 \\sim F313-F312 \\sim F312-F311
 with sigma of 0.01
 F201-F124 \\sim F215-F124 \\sim F215-F201 \\sim F239-F235 \\sim F238-F235
\\sim F239-F238 \\sim F83-
 F103 \\sim F83-F119 \\sim F103-F119 \\sim F31-F178 \\sim F31-F110 \\sim
F110-F178
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.8A
Uanis(F26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F100) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Gd3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(F216)=Sof(F217)=Sof(F218)=Sof(C327)=Sof(F219)=Sof(C328)=Sof(H328)=
 Sof(C329)=Sof(F220)=Sof(C330)=Sof(F221)=Sof(C331)=1-FVAR(1)
 Sof(F116)=Sof(F118)=Sof(F133)=Sof(C194)=Sof(F176)=Sof(C264)=Sof(H264)=
 Sof(C294)=Sof(F202)=Sof(C322)=Sof(F213)=Sof(C325)=FVAR(1)
 Sof(C332)=Sof(F222)=Sof(F223)=Sof(F224)=Sof(F225)=Sof(C333)=Sof(F226)=
 Sof(F227)=1-FVAR(2)
 Sof(C155)=Sof(F163)=Sof(F168)=Sof(F209)=Sof(F210)=Sof(C324)=Sof(F212)=
 Sof(F214)=FVAR(2)
 Sof(F228)=Sof(F229)=Sof(F230)=Sof(F231)=Sof(C335)=Sof(F232)=Sof(F233)=1-FVAR(3)
 Sof(F51)=Sof(F58)=Sof(F148)=Sof(F171)=Sof(C252)=Sof(F189)=Sof(F190)=FVAR(3)
 Sof(F234)=Sof(F235)=Sof(F236)=Sof(C338)=Sof(F237)=Sof(C339)=Sof(F238)=
 Sof(C340)=Sof(C341)=Sof(H341)=Sof(C342)=Sof(F239)=1-FVAR(4)
 Sof(F88)=Sof(F124)=Sof(F126)=Sof(C210)=Sof(F177)=Sof(C297)=Sof(F201)=
 Sof(C301)=Sof(C306)=Sof(H306)=Sof(C310)=Sof(F215)=FVAR(4)
 Sof(C343)=Sof(C344)=Sof(H344)=Sof(F240)=Sof(F241)=Sof(F242)=Sof(C345)=
 Sof(C346)=Sof(F243)=Sof(F244)=Sof(F245)=Sof(C347)=1-FVAR(5)
 Sof(C188)=Sof(C196)=Sof(H196)=Sof(F162)=Sof(F166)=Sof(F1A)=Sof(C251)=
 Sof(C254)=Sof(F179)=Sof(F192)=Sof(F193)=Sof(C326)=FVAR(5)
 Sof(F246)=Sof(F247)=Sof(F248)=1-FVAR(6)
 Sof(F74)=Sof(F100)=Sof(F115)=FVAR(6)
 Sof(F249)=Sof(F250)=Sof(F251)=1-FVAR(7)
 Sof(F37)=Sof(F65)=Sof(F69)=FVAR(7)
 Sof(F252)=Sof(C348)=Sof(F253)=Sof(F254)=1-FVAR(8)
 Sof(F108)=Sof(F149)=Sof(C266)=Sof(F196)=FVAR(8)
 Sof(F255)=Sof(F256)=Sof(C349)=Sof(F257)=1-FVAR(9)
 Sof(F128)=Sof(F156)=Sof(C258)=Sof(F191)=FVAR(9)
 Sof(F258)=Sof(C350)=Sof(F259)=Sof(F260)=1-FVAR(10)
 Sof(F125)=Sof(C138)=Sof(F155)=Sof(F174)=FVAR(10)
 Sof(F261)=Sof(F262)=Sof(F263)=1-FVAR(11)
 Sof(F67)=Sof(F77)=Sof(F86)=FVAR(11)
 Sof(F264)=Sof(F265)=Sof(F266)=1-FVAR(12)
 Sof(F132)=Sof(F134)=Sof(F185)=FVAR(12)
 Sof(F267)=Sof(F268)=Sof(C352)=Sof(F269)=1-FVAR(13)
 Sof(F142)=Sof(F144)=Sof(F153)=Sof(C269)=FVAR(13)
 Sof(F270)=Sof(C353)=Sof(F271)=Sof(F272)=1-FVAR(14)
 Sof(F104)=Sof(F123)=Sof(F183)=Sof(C290)=FVAR(14)
 Sof(C354)=Sof(F273)=Sof(F274)=Sof(F275)=1-FVAR(15)
 Sof(F26)=Sof(F64)=Sof(F152)=Sof(C244)=FVAR(15)
 Sof(H27J)=Sof(F276)=Sof(F277)=Sof(C355)=Sof(F278)=Sof(F279)=Sof(F280)=
 Sof(C357)=Sof(F281)=Sof(C358)=1-FVAR(16)
 Sof(F137)=Sof(F164)=Sof(C261)=Sof(F187)=Sof(F188)=Sof(H274)=Sof(F198)=
 Sof(C300)=Sof(F204)=Sof(C321)=FVAR(16)
 Sof(F282)=Sof(F283)=Sof(F284)=Sof(C359)=1-FVAR(17)
 Sof(F68)=Sof(C156)=Sof(F145)=Sof(F160)=FVAR(17)
 Sof(F285)=Sof(F286)=Sof(C360)=Sof(F287)=1-FVAR(18)
 Sof(F122)=Sof(F143)=Sof(F158)=Sof(C260)=FVAR(18)
 Sof(C361)=Sof(F288)=Sof(F289)=Sof(F290)=1-FVAR(19)
 Sof(F49)=Sof(F56)=Sof(F151)=Sof(C216)=FVAR(19)
 Sof(F291)=Sof(F292)=Sof(C362)=Sof(F293)=1-FVAR(20)
 Sof(F50)=Sof(F85)=Sof(F87)=Sof(C79)=FVAR(20)
 Sof(F130)=Sof(C151)=Sof(F294)=Sof(F296)=1-FVAR(21)
 Sof(F109)=Sof(F157)=Sof(C363)=Sof(F295)=FVAR(21)
 Sof(F297)=Sof(F298)=Sof(F299)=Sof(C364)=1-FVAR(22)
 Sof(F114)=Sof(F194)=Sof(F205)=Sof(C323)=FVAR(22)
 Sof(F300)=Sof(C365)=Sof(F301)=Sof(F302)=1-FVAR(23)
 Sof(F59)=Sof(F90)=Sof(F96)=Sof(C183)=FVAR(23)
 Sof(F303)=Sof(F304)=Sof(F305)=Sof(C366)=Sof(F306)=Sof(C367)=Sof(H367)=
 Sof(C368)=Sof(C369)=Sof(F307)=Sof(F308)=1-FVAR(24)
 Sof(F131)=Sof(F146)=Sof(F147)=Sof(C172)=Sof(F150)=Sof(C184)=Sof(H184)=
 Sof(C191)=Sof(C197)=Sof(F169)=Sof(F186)=FVAR(24)
 Sof(C371)=Sof(F309)=Sof(F310)=1-FVAR(25)
 Sof(F127)=Sof(F138)=Sof(C271)=FVAR(25)
 Sof(F311)=Sof(F312)=Sof(F313)=1-FVAR(26)
 Sof(F52)=Sof(F92)=Sof(F195)=FVAR(26)
 Sof(F314)=Sof(F315)=Sof(C372)=Sof(F316)=1-FVAR(27)
 Sof(F95)=Sof(F175)=Sof(F182)=Sof(C317)=FVAR(27)
 Sof(C161)=Sof(F159)=Sof(F200)=Sof(F317)=1-FVAR(28)
 Sof(F99)=Sof(F318)=Sof(F319)=Sof(C373)=FVAR(28)
 Sof(F320)=Sof(F321)=Sof(C374)=Sof(F322)=1-FVAR(29)
 Sof(F61)=Sof(F82)=Sof(F172)=Sof(C268)=FVAR(29)
 Sof(F323)=Sof(F324)=Sof(C375)=Sof(F325)=1-FVAR(30)
 Sof(F165)=Sof(F180)=Sof(F184)=Sof(C278)=FVAR(30)
 Sof(F326)=Sof(C376)=Sof(F327)=Sof(F328)=1-FVAR(31)
 Sof(F111)=Sof(F117)=Sof(F154)=Sof(C313)=FVAR(31)
 Sof(F329)=Sof(C377)=Sof(F330)=Sof(F331)=1-FVAR(32)
 Sof(C12)=Sof(F40)=Sof(F53)=Sof(F141)=FVAR(32)
 Sof(F332)=Sof(F333)=Sof(F334)=Sof(C378)=1-FVAR(33)
 Sof(F62)=Sof(F80)=Sof(C59)=Sof(F203)=FVAR(33)
 Sof(F335)=Sof(C379)=Sof(F336)=Sof(F337)=1-FVAR(34)
 Sof(F30)=Sof(F89)=Sof(F120)=Sof(C153)=FVAR(34)
 Sof(F338)=Sof(F339)=Sof(F340)=1-FVAR(35)
 Sof(F106)=Sof(F161)=Sof(F199)=FVAR(35)
 Sof(F341)=Sof(C380)=Sof(F342)=Sof(F343)=1-FVAR(36)
 Sof(F107)=Sof(F140)=Sof(F197)=Sof(C299)=FVAR(36)
 Sof(F344)=Sof(F345)=Sof(F346)=Sof(C381)=1-FVAR(37)
 Sof(F112)=Sof(F167)=Sof(F173)=Sof(C286)=FVAR(37)
 Sof(F347)=Sof(F348)=Sof(F349)=Sof(C382)=1-FVAR(38)
 Sof(F102)=Sof(F121)=Sof(F170)=Sof(C219)=FVAR(38)
 Sof(F350)=Sof(F351)=Sof(C383)=Sof(F352)=1-FVAR(39)
 Sof(F43)=Sof(F98)=Sof(F139)=Sof(C239)=FVAR(39)
6.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C13(H13), C15(H15), C20(H20), C21(H21), C22(H22), C24(H24),
 C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
  C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C51(H51), C56(H56),
 C61(H61), C62(H62), C66(H66), C68(H68), C70(H70), C75(H75), C76(H76), C77(H77),
  C82(H82), C83(H83), C84(H84), C86(H86), C87(H87), C89(H89), C91(H91),
 C93(H93), C94(H94), C95(H95), C96(H96), C98(H98), C100(H100), C104(H104),
 C105(H105), C106(H106), C108(H108), C109(H109), C110(H110), C116(H116),
 C120(H120), C124(H124), C128(H128), C129(H129), C131(H131), C133(H133),
 C135(H135), C136(H136), C137(H137), C141(H141), C142(H142), C148(H148),
 C158(H158), C159(H159), C167(H167), C168(H168), C169(H169), C174(H174),
 C176(H176), C178(H178), C184(H184), C192(H192), C196(H196), C200(H200),
 C206(H206), C211(H211), C212(H212), C213(H213), C220(H220), C221(H221),
 C223(H223), C225(H225), C226(H226), C227(H227), C228(H228), C229(H229),
 C230(H230), C231(H231), C233(H233), C235(H235), C238(H238), C241(H241),
 C242(H242), C243(H243), C245(H245), C246(H246), C247(H247), C256(H256),
 C264(H264), C274(H274), C274(H27J), C282(H282), C285(H285), C292(H292),
 C295(H295), C306(H306), C314(H314), C328(H328), C337(H337), C341(H341),
 C344(H344), C367(H367)
6.b Fitted pentagon refined as free rotating group:
 N21(C20,C21,N30,C22), C29(N3,C30,N6,C31), N1A(C32,C33,N8,C34), N29(C44,C45,N7,
 C46), N35(C75,N19,C76,C77), N36(C82,C83,N38,C84), N37(C93,C94,N10,C95),
 C104(N41,C105,C106,N1), C108(N11,C109,C110,N39), N42(C135,C136,N14,C137),
 C211(N18,C212,C213,N40), C225(N24,C226,C227,N5), C228(C229,N22,C230,N27),
 C241(C242,N47,C243,N23), N45(C245,N16,C246,C247)
6.c Fitted hexagon refined as free rotating group:
 C23(C24,C25,C26,C27,C28), C47(C48,C49,C50,C51,C52), C66(C67,C68,C69,C70,C71),
 C87(C88,C89,C90,C91,C92), C96(C97,C98,C99,C100,C101), C129(C130,C131,C132,C133,
 C134), C174(C175,C176,C177,C178,C179), C231(C232,C233,C234,C235,C236)
6.d Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C112(H11A,H11B,H11C), C118(H11D,H11E,H11F), C122(H12A,
 H12B,H12C), C123(H12D,H12E,H12F), C145(H14A,H14B,H14C), C162(H16A,H16B,H16C),
 C180(H18A,H18B,H18C), C189(H18D,H18E,H18F), C199(H19A,H19B,H19C), C201(H20A,
 H20B,H20C), C204(H20D,H20E,H20F), C207(H20G,H20H,H20I), C214(H21A,H21B,H21C),
 C222(H22A,H22B,H22C), C250(H25A,H25B,H25C), C257(H25D,H25E,H25F), C267(H26A,
 H26B,H26C), C270(H27A,H27B,H27C), C272(H27D,H27E,H27F), C273(H27G,H27H,H27I),
 C275(H27K,H27L,H27M), C279(H27N,H27O,H27P), C283(H28A,H28B,H28C), C284(H28D,
 H28E,H28F), C287(H28G,H28H,H28I), C291(H29A,H29B,H29C), C296(H29D,H29E,H29F),
 C302(H30A,H30B,H30C), C303(H30D,H30E,H30F), C304(H30G,H30H,H30I), C308(H30J,
 H30K,H30L)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 740 electrons were 
found in a volume of 6276Å³ in 6 voids per unit cell. 
This is consistent with the presence of 
4[C6H14], 3.5[C6H14] per formula unit 
which account for 750 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 755.845
_oxdiff_exptl_absorpt_empirical_full_min 0.295
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 1.37528(6) 0.37655(8) 1.16473(4) 0.0553(4) Uani 1 1 d . . . . .
Gd2 Gd 1.12544(6) 0.85398(8) 0.32920(4) 0.0496(4) Uani 1 1 d . . . . .
Gd3 Gd 1.37401(6) 0.68587(8) 0.57887(4) 0.0486(4) Uani 1 1 d . U . . .
Gd4 Gd 1.50525(6) 0.77936(9) 0.38260(4) 0.0596(4) Uani 1 1 d . . . . .
Gd5 Gd 1.12312(7) 0.16645(8) 0.91411(4) 0.0582(5) Uani 1 1 d . . . . .
Gd6 Gd 1.00062(6) 0.23370(8) 1.11803(4) 0.0584(4) Uani 1 1 d . . . . .
Gd7 Gd 1.75760(6) 0.79471(9) 0.63540(4) 0.0578(4) Uani 1 1 d . . . . .
Gd8 Gd 0.74912(7) 0.27414(10) 0.86941(4) 0.0762(6) Uani 1 1 d . . . . .
Gd9 Gd 1.26032(7) 0.01749(9) 0.74270(5) 0.0732(5) Uani 1 1 d . . . . .
Gd10 Gd 1.49150(8) 0.54618(10) 0.99001(5) 0.0864(6) Uani 1 1 d . . . . .
Gd11 Gd 1.20643(8) 0.51433(9) 0.73221(5) 0.0825(6) Uani 1 1 d . . . . .
Gd12 Gd 0.96087(8) 1.00875(9) 0.48956(5) 0.0818(6) Uani 1 1 d . . . . .
O1 O 1.0039(8) 0.1643(10) 1.1633(5) 0.090(6) Uani 1 1 d . U . . .
F1 F 1.3910(6) 0.6601(7) 0.7025(4) 0.082(5) Uani 1 1 d D U . . .
F2 F 1.6359(6) 0.6387(9) 0.6599(4) 0.086(5) Uani 1 1 d D U . . .
O2 O 1.0518(6) 0.8025(7) 0.3123(4) 0.059(4) Uani 1 1 d . U . . .
F3 F 1.4322(7) 0.8382(10) 0.5138(5) 0.122(7) Uani 1 1 d D U . . .
F4 F 1.3975(6) 0.4219(9) 1.2851(4) 0.094(5) Uani 1 1 d D U . . .
O3 O 1.4391(7) 0.7149(8) 0.3741(4) 0.065(5) Uani 1 1 d . U . . .
F5 F 1.2411(6) 0.5221(9) 0.5717(5) 0.106(6) Uani 1 1 d D U . . .
O4 O 1.3640(7) 0.7811(8) 0.5991(4) 0.064(4) Uani 1 1 d . U . . .
O5 O 1.3500(6) 0.6762(7) 0.6327(4) 0.053(4) Uani 1 1 d . U . . .
O6 O 1.3814(7) 0.4160(9) 1.2192(4) 0.068(5) Uani 1 1 d . U . . .
O7 O 1.1362(7) 0.1551(7) 0.8575(4) 0.065(4) Uani 1 1 d . U . . .
O8 O 1.5173(8) 0.7108(10) 0.3404(5) 0.091(6) Uani 1 1 d . U . . .
O9 O 1.4241(8) 0.4609(9) 1.1639(5) 0.078(5) Uani 1 1 d . U . . .
F6 F 1.5042(7) 0.8115(7) 0.5218(5) 0.096(6) Uani 1 1 d D U . . .
O10 O 1.2004(7) 0.8475(8) 0.3644(4) 0.062(4) Uani 1 1 d . U . . .
O11 O 1.3033(7) 0.3451(8) 1.1294(4) 0.068(5) Uani 1 1 d . U . . .
O12 O 1.3301(6) 0.3102(8) 1.1948(4) 0.060(4) Uani 1 1 d . U . . .
F7 F 0.8564(8) 0.1058(11) 0.8389(5) 0.124(7) Uani 1 1 d D U . . .
O13 O 1.4430(6) 0.7039(7) 0.6147(4) 0.054(4) Uani 1 1 d . U . . .
F8 F 1.6188(7) 0.9012(9) 0.4580(4) 0.105(6) Uani 1 1 d D U . . .
F9 F 1.3218(8) 0.6261(9) 0.6870(4) 0.111(6) Uani 1 1 d D U . . .
O14 O 1.5490(6) 0.8351(8) 0.4242(5) 0.065(4) Uani 1 1 d . U . . .
O15 O 1.4285(6) 0.6038(7) 0.5762(4) 0.053(4) Uani 1 1 d . U . . .
O16 O 1.4247(6) 0.7478(7) 0.5514(4) 0.056(4) Uani 1 1 d . U . . .
O17 O 1.0797(8) 0.0787(8) 0.9202(5) 0.075(5) Uani 1 1 d . U . . .
O18 O 1.2755(8) 0.0159(8) 0.6867(5) 0.086(5) Uani 1 1 d . U . . .
F10 F 1.5946(6) 0.8301(9) 0.4885(4) 0.092(5) Uani 1 1 d D U . . .
F11 F 1.4803(8) 0.8821(7) 0.5511(4) 0.110(6) Uani 1 1 d D U . . .
O19 O 0.9502(7) 0.2895(9) 1.0799(5) 0.074(5) Uani 1 1 d . U . . .
O20 O 1.5806(8) 0.7358(9) 0.3980(5) 0.080(5) Uani 1 1 d . U . . .
N2 N 1.3899(9) 0.8607(10) 0.3086(5) 0.068(5) Uani 1 1 d . U . . .
O21 O 1.4539(7) 0.3510(8) 1.1873(4) 0.071(5) Uani 1 1 d . U . . .
O22 O 1.0473(6) 0.3011(8) 1.0922(4) 0.061(4) Uani 1 1 d . U . . .
F12 F 1.3755(6) 0.8628(8) 0.4457(4) 0.091(5) Uani 1 1 d D U . . .
F13 F 1.5445(7) 0.7121(10) 0.6447(4) 0.109(6) Uani 1 1 d D U . . .
O23 O 1.1795(7) 0.7947(8) 0.3014(4) 0.065(4) Uani 1 1 d . U . . .
O24 O 1.7035(7) 0.7247(8) 0.6579(4) 0.065(4) Uani 1 1 d . U . . .
O25 O 1.0754(7) 0.1849(8) 1.1242(4) 0.072(5) Uani 1 1 d . U . . .
O26 O 1.3929(8) 0.2733(8) 1.1479(4) 0.073(5) Uani 1 1 d . U . . .
O27 O 1.0471(7) 0.1755(8) 0.8827(4) 0.066(5) Uani 1 1 d . U . . .
C1 C 1.4668(7) 0.8288(8) 0.5390(5) 0.078(6) Uani 1 1 d D U . . .
F14 F 1.6276(6) 0.7067(8) 0.6982(4) 0.079(4) Uani 1 1 d D U . . .
C2 C 1.3626(11) 0.7995(9) 0.6273(7) 0.075(5) Uani 1 1 d D U . . .
F15 F 1.3148(8) 0.7070(8) 0.7919(5) 0.110(6) Uani 1 1 d D U . . .
F16 F 0.6430(8) 0.2201(10) 0.7672(5) 0.123(7) Uani 1 1 d D U . . .
O28 O 0.8205(8) 0.3299(9) 0.8780(5) 0.086(6) Uani 1 1 d . U . . .
O29 O 1.3904(7) 0.3737(7) 1.1089(4) 0.061(4) Uani 1 1 d . U . . .
F17 F 1.4874(7) 0.7229(8) 0.6754(4) 0.096(5) Uani 1 1 d D U . . .
F18 F 1.2437(8) 0.6808(8) 0.8065(5) 0.114(6) Uani 1 1 d D U . . .
O30 O 1.0731(8) 0.2218(9) 0.9432(4) 0.073(5) Uani 1 1 d . U . . .
O31 O 1.1818(10) 0.5197(11) 0.7851(7) 0.121(7) Uani 1 1 d . U . . .
O32 O 1.5600(8) 0.8301(9) 0.3548(5) 0.077(5) Uani 1 1 d . U . . .
O33 O 1.3039(9) 0.1030(9) 0.7358(6) 0.095(6) Uani 1 1 d . U . . .
O34 O 1.1213(8) 0.2622(8) 0.8925(5) 0.080(5) Uani 1 1 d . U . . .
F19 F 1.8435(7) 0.7275(7) 0.7442(4) 0.095(6) Uani 1 1 d D U . . .
C3 C 1.2813(11) 0.2990(12) 1.1292(5) 0.075(5) Uani 1 1 d D U . . .
F20 F 1.2658(10) -0.0123(12) 0.6250(5) 0.147(8) Uani 1 1 d D U . . .
F21 F 1.8238(7) 0.6367(9) 0.7439(5) 0.109(6) Uani 1 1 d D U . . .
F22 F 1.2358(9) 0.2315(9) 1.0928(4) 0.127(7) Uani 1 1 d D U . . .
N4 N 1.0443(10) 0.0493(10) 0.9023(6) 0.076(5) Uani 1 1 d . U . . .
C4 C 1.0573(13) -0.0011(12) 0.8805(8) 0.081(5) Uani 1 1 d . U . . .
C5 C 1.0109(13) -0.0079(14) 0.8632(9) 0.087(6) Uani 1 1 d . U . . .
N32 N 0.9773(11) 0.0150(12) 0.8870(7) 0.091(5) Uani 1 1 d . U . . .
C6 C 0.9969(12) 0.0541(12) 0.9071(7) 0.072(5) Uani 1 1 d . U . . .
O35 O 1.0429(9) 1.0225(9) 0.4838(5) 0.091(6) Uani 1 1 d . U . . .
F23 F 1.3831(7) 0.9251(9) 0.4095(4) 0.101(6) Uani 1 1 d D U . . .
F24 F 1.3065(8) 0.4886(9) 0.5997(5) 0.111(6) Uani 1 1 d D U . . .
F25 F 1.2672(8) 0.3101(7) 1.0707(4) 0.101(6) Uani 1 1 d D U . . .
F26 F 1.346(3) 0.645(3) 0.4589(12) 0.096(11) Uani 0.35(5) 1 d D U P A 1
O36 O 1.4530(6) 0.8431(9) 0.4070(4) 0.065(4) Uani 1 1 d . U . . .
F27 F 1.4407(8) 0.5729(10) 1.1420(5) 0.116(6) Uani 1 1 d D U . . .
F28 F 1.6591(6) 0.6177(9) 0.7096(5) 0.102(6) Uani 1 1 d D U . . .
O37 O 1.0652(7) 0.9237(8) 0.3258(4) 0.071(5) Uani 1 1 d . U . . .
F29 F 1.4187(9) 0.5149(12) 1.2824(5) 0.146(8) Uani 1 1 d D U . . .
C7 C 1.2735(11) 0.2619(12) 1.1558(5) 0.078(6) Uani 1 1 d D U . . .
H7 H 1.250030 0.231709 1.153530 0.094 Uiso 1 1 calc R U . . .
F30 F 1.280(3) -0.103(3) 0.8490(15) 0.104(11) Uani 0.39(8) 1 d D U P B 1
O38 O 1.1110(6) 0.8773(8) 0.2732(4) 0.059(4) Uani 1 1 d . U . . .
N12 N 1.2105(10) 0.4859(11) 1.1242(6) 0.071(5) Uani 1 1 d . U . . .
O39 O 0.7961(8) 0.2020(11) 0.8430(5) 0.086(5) Uani 1 1 d . U . . .
C8 C 1.4541(9) 0.7826(10) 0.5624(5) 0.059(5) Uani 1 1 d D U . . .
F31 F 1.2554(8) 0.8386(11) 0.4210(5) 0.141(8) Uani 1 1 d D U . . .
F32 F 0.8981(7) 0.2885(7) 1.0151(5) 0.100(6) Uani 1 1 d D U . . .
O40 O 1.2991(7) 0.7174(8) 0.5558(4) 0.064(4) Uani 1 1 d . U . . .
O41 O 0.9407(7) 0.2719(9) 1.1476(4) 0.071(5) Uani 1 1 d . U . . .
O42 O 1.1081(7) 0.8600(8) 0.3843(4) 0.066(4) Uani 1 1 d . U . . .
C9 C 1.3555(10) 0.7688(9) 0.6565(6) 0.067(5) Uani 1 1 d D U . . .
H9 H 1.352216 0.789841 0.676361 0.081 Uiso 1 1 calc R U . . .
F33 F 1.3311(8) 0.7138(8) 0.7129(4) 0.101(6) Uani 1 1 d D U . . .
O43 O 1.6818(7) 0.8403(9) 0.6256(5) 0.072(5) Uani 1 1 d . U . . .
O44 O 1.1285(6) 0.7546(7) 0.3541(4) 0.059(4) Uani 1 1 d . U . . .
O1A O 1.8013(7) 0.7293(10) 0.6762(5) 0.078(5) Uani 1 1 d . U . . .
F34 F 0.8750(7) 0.3501(9) 1.0501(5) 0.110(6) Uani 1 1 d D U . . .
F35 F 0.9178(7) 0.3818(8) 1.0127(5) 0.105(6) Uani 1 1 d D U . . .
N13 N 1.4545(9) 0.8257(10) 0.3367(5) 0.064(5) Uani 1 1 d . U . . .
O45 O 1.1809(8) -0.0018(8) 0.7540(6) 0.086(5) Uani 1 1 d . U . . .
C10 C 1.3988(11) 0.4598(13) 1.2308(5) 0.080(5) Uani 1 1 d D U . . .
O46 O 0.9300(7) 0.1797(8) 1.1038(4) 0.067(5) Uani 1 1 d . U . . .
F36 F 1.4424(10) 0.1728(10) 1.1474(6) 0.137(8) Uani 1 1 d D U . . .
F37 F 0.860(3) 0.147(4) 1.0496(9) 0.107(11) Uani 0.41(7) 1 d D U P C 1
F38 F 1.2868(7) 0.4566(7) 0.5502(5) 0.101(6) Uani 1 1 d D U . . .
F39 F 1.0846(9) 0.6997(11) 0.7582(7) 0.150(8) Uani 1 1 d D U . . .
O47 O 1.1802(8) 0.0873(9) 0.9126(5) 0.085(6) Uani 1 1 d . U . . .
C11 C 1.2361(10) 0.8135(11) 0.3630(5) 0.071(5) Uani 1 1 d D U . . .
C12 C 1.1189(10) 0.1551(11) 0.8010(5) 0.078(6) Uani 0.69(4) 1 d D U P D 1
F40 F 1.1527(11) 0.1117(13) 0.7988(7) 0.085(7) Uani 0.69(4) 1 d D U P D 1
O48 O 1.1381(8) 0.1257(10) 0.9698(5) 0.088(6) Uani 1 1 d . U . . .
O49 O 1.2923(9) 0.5142(9) 0.7338(6) 0.096(6) Uani 1 1 d . U . . .
C13 C 1.4932(7) 0.8881(11) 0.4537(6) 0.058(5) Uani 1 1 d D U . . .
H13 H 1.488536 0.912401 0.472106 0.070 Uiso 1 1 calc R U . . .
F41 F 1.2665(8) 0.7346(10) 0.2708(6) 0.131(7) Uani 1 1 d D U . . .
N17 N 1.4798(10) 0.3026(11) 1.1932(6) 0.078(5) Uani 1 1 d . U . . .
F42 F 1.3459(9) 0.4849(11) 1.2704(6) 0.135(8) Uani 1 1 d D U . . .
F43 F 1.1482(17) 0.9056(17) 0.4477(10) 0.078(9) Uani 0.56(6) 1 d D U P E 1
F44 F 1.0836(8) 0.4068(9) 1.0356(5) 0.121(7) Uani 1 1 d D U . . .
F45 F 1.5078(7) 0.5248(10) 1.1626(5) 0.109(6) Uani 1 1 d D U . . .
O51 O 1.2155(10) 0.4372(11) 0.6918(6) 0.111(6) Uani 1 1 d . U . . .
O52 O 1.2370(9) 0.6041(10) 0.7517(6) 0.098(6) Uani 1 1 d . U . . .
F46 F 1.1120(7) 0.3903(8) 1.0862(4) 0.100(6) Uani 1 1 d D U . . .
O53 O 1.2751(9) -0.0540(10) 0.7852(6) 0.099(6) Uani 1 1 d . U . . .
O54 O 1.3175(7) 0.4499(8) 1.1651(4) 0.065(4) Uani 1 1 d . U . . .
C14 C 1.5390(7) 0.8658(12) 0.4483(6) 0.066(5) Uani 1 1 d D U . . .
F47 F 1.8731(6) 0.6682(9) 0.7087(4) 0.095(5) Uani 1 1 d D U . . .
F48 F 1.1203(7) 0.3221(11) 1.0505(5) 0.119(7) Uani 1 1 d D U . . .
F49 F 0.9631(11) 0.9604(17) 0.3231(9) 0.101(9) Uani 0.66(4) 1 d D U P F 1
F50 F 1.5555(17) 0.637(2) 0.2938(12) 0.108(9) Uani 0.48(4) 1 d D U P G 1
F51 F 1.3044(14) 0.5383(18) 1.0171(8) 0.127(9) Uani 0.67(3) 1 d D U P H 1
F52 F 1.5961(12) 0.9281(15) 0.5861(9) 0.114(9) Uani 0.72(4) 1 d D U P I 1
C15 C 1.0011(8) 0.3480(12) 1.0488(6) 0.066(5) Uani 1 1 d D U . . .
H15 H 1.002243 0.373225 1.030322 0.079 Uiso 1 1 calc R U . . .
C16 C 1.3468(7) 0.6784(8) 0.6891(5) 0.079(6) Uani 1 1 d D U . . .
F53 F 1.1211(13) 0.1915(10) 0.7742(5) 0.083(7) Uani 0.69(4) 1 d D U P D 1
F54 F 1.2057(8) 0.3141(12) 1.0976(5) 0.129(7) Uani 1 1 d D U . . .
F55 F 1.4057(8) 0.9440(10) 0.4614(6) 0.129(7) Uani 1 1 d D U . . .
F56 F 1.0167(13) 1.0257(14) 0.3378(8) 0.088(8) Uani 0.66(4) 1 d D U P F 1
F57 F 0.6273(8) 0.1511(10) 0.8004(5) 0.120(7) Uani 1 1 d D U . . .
N20 N 1.0129(9) 0.6603(10) 0.3225(6) 0.071(5) Uani 1 1 d . U . . .
C17 C 1.0374(12) 0.6471(13) 0.2915(8) 0.077(5) Uani 1 1 d . U . . .
C18 C 1.0390(11) 0.7150(13) 0.2765(8) 0.074(5) Uani 1 1 d . U . . .
N9 N 1.0386(9) 0.7462(10) 0.3097(6) 0.067(4) Uani 1 1 d . U . . .
C19 C 1.0209(11) 0.7159(12) 0.3346(7) 0.067(5) Uani 1 1 d . U . . .
N21 N 1.5409(8) 0.1369(6) 1.0339(5) 0.086(6) Uani 1 1 d G U . . .
C20 C 1.5716(8) 0.1770(8) 1.0193(4) 0.087(6) Uani 1 1 d G U . . .
H20 H 1.588849 0.169462 1.000685 0.104 Uiso 1 1 calc R U . . .
C21 C 1.5719(8) 0.2302(7) 1.0374(5) 0.088(6) Uani 1 1 d G U . . .
H21 H 1.589459 0.264570 1.033021 0.106 Uiso 1 1 calc R U . . .
N30 N 1.5415(8) 0.2230(7) 1.0632(4) 0.085(5) Uani 1 1 d G U . . .
C22 C 1.5223(7) 0.1654(8) 1.0610(5) 0.082(6) Uani 1 1 d G U . . .
H22 H 1.500809 0.148744 1.075264 0.099 Uiso 1 1 calc R U . . .
F58 F 1.3262(17) 0.6126(11) 0.9857(9) 0.121(10) Uani 0.67(3) 1 d D U P H 1
F59 F 1.7050(16) 0.719(2) 0.4016(13) 0.122(9) Uani 0.44(4) 1 d D U P J 1
F60 F 1.4781(9) 0.5916(9) 1.1912(5) 0.128(7) Uani 1 1 d D U . . .
O55 O 1.3242(7) 0.5996(8) 0.5773(5) 0.073(5) Uani 1 1 d . U . . .
C23 C 1.6013(4) 0.6790(7) 0.5537(4) 0.052(4) Uani 1 1 d G U . . .
C24 C 1.5760(5) 0.6947(6) 0.5241(3) 0.050(5) Uani 1 1 d G U . . .
H24 H 1.590723 0.718879 0.508834 0.060 Uiso 1 1 calc R U . . .
C25 C 1.5292(5) 0.6751(7) 0.5167(3) 0.053(4) Uani 1 1 d G U . . .
C26 C 1.5077(5) 0.6398(7) 0.5390(4) 0.050(5) Uani 1 1 d G U . . .
H26 H 1.475741 0.626391 0.533957 0.061 Uiso 1 1 calc R U . . .
C27 C 1.5330(6) 0.6240(6) 0.5686(3) 0.056(5) Uani 1 1 d G U . . .
C28 C 1.5798(5) 0.6436(7) 0.5760(3) 0.052(5) Uani 1 1 d G U . . .
H28 H 1.597076 0.632845 0.596199 0.063 Uiso 1 1 calc R U . . .
F61 F 1.1774(17) 0.1573(18) 0.6653(9) 0.102(9) Uani 0.55(4) 1 d D U P K 1
C29 C 1.0724(6) 0.3345(8) 1.2103(3) 0.064(5) Uani 1 1 d G U . . .
H29 H 1.074504 0.348988 1.232245 0.077 Uiso 1 1 calc R U . . .
N3 N 1.1077(5) 0.3412(7) 1.1876(4) 0.059(4) Uani 1 1 d G U . . .
C30 C 1.0905(6) 0.3132(8) 1.1577(3) 0.057(5) Uani 1 1 d G U . . .
H30 H 1.106866 0.310865 1.138247 0.069 Uiso 1 1 calc R U . . .
N6 N 1.0446(6) 0.2892(7) 1.1619(3) 0.060(5) Uani 1 1 d G U . . .
C31 C 1.0334(5) 0.3024(8) 1.1944(4) 0.066(5) Uani 1 1 d G U . . .
H31 H 1.004857 0.291633 1.203914 0.079 Uiso 1 1 calc R U . . .
F62 F 1.1355(16) 0.3779(17) 0.8810(9) 0.091(9) Uani 0.51(4) 1 d D U P L 1
F63 F 1.5204(8) 0.8027(7) 0.6575(5) 0.105(6) Uani 1 1 d D U . . .
F64 F 1.404(2) 0.576(3) 0.4662(15) 0.097(9) Uani 0.35(5) 1 d D U P A 1
O56 O 1.0072(11) 0.9262(11) 0.5127(6) 0.111(7) Uani 1 1 d . U . . .
O57 O 0.9550(10) 1.0751(10) 0.4470(6) 0.102(6) Uani 1 1 d . U . . .
F65 F 0.8052(14) 0.142(4) 1.0910(17) 0.107(11) Uani 0.41(7) 1 d D U P C 1
O58 O 1.5789(9) 0.5447(9) 0.6176(5) 0.090(6) Uani 1 1 d . U . . .
F66 F 1.3632(9) 0.1584(10) 1.1383(7) 0.145(8) Uani 1 1 d D U . . .
N1A N 1.4923(6) 0.7248(8) 0.4337(3) 0.063(5) Uani 1 1 d G U . . .
C32 C 1.4471(5) 0.7195(9) 0.4469(4) 0.068(5) Uani 1 1 d G U . . .
H32 H 1.416762 0.728604 0.435699 0.081 Uiso 1 1 calc R U . . .
C33 C 1.4554(5) 0.6983(9) 0.4797(4) 0.061(5) Uani 1 1 d G U . . .
H33 H 1.431475 0.690682 0.494290 0.074 Uiso 1 1 calc R U . . .
N8 N 1.5056(5) 0.6904(8) 0.4868(3) 0.056(4) Uani 1 1 d G U . . .
C34 C 1.5284(4) 0.7068(8) 0.4584(4) 0.060(5) Uani 1 1 d G U . . .
H34 H 1.561933 0.705866 0.456227 0.072 Uiso 1 1 calc R U . . .
F67 F 1.0198(19) 0.3540(11) 0.9483(9) 0.107(10) Uani 0.58(3) 1 d D U P M 1
F68 F 1.1207(15) 1.0950(12) 0.4962(13) 0.110(10) Uani 0.54(5) 1 d D U P N 1
F69 F 0.863(3) 0.1008(13) 1.087(2) 0.104(12) Uani 0.41(7) 1 d D U P C 1
F70 F 0.6684(8) 0.1338(10) 0.7581(5) 0.119(7) Uani 1 1 d D U . . .
N25 N 1.2789(10) 0.7672(12) 0.5504(6) 0.078(5) Uani 1 1 d . U . . .
C35 C 1.2494(9) 0.2887(9) 1.0983(5) 0.095(6) Uani 1 1 d D U . . .
F71 F 1.2431(10) 0.6674(8) 0.3020(5) 0.135(8) Uani 1 1 d D U . . .
F72 F 1.1958(7) 0.7028(11) 0.2632(5) 0.131(8) Uani 1 1 d D U . . .
F73 F 1.3753(9) 0.4606(8) 0.7543(7) 0.140(8) Uani 1 1 d D U . . .
O59 O 1.1675(7) 0.9387(8) 0.3227(5) 0.070(5) Uani 1 1 d . U . . .
F74 F 0.860(2) 0.3540(19) 1.1535(12) 0.119(10) Uani 0.46(4) 1 d D U P O 1
F75 F 0.8686(8) 0.1717(12) 0.8031(5) 0.130(7) Uani 1 1 d D U . . .
C36 C 1.0284(9) 0.2987(9) 0.9614(5) 0.096(6) Uani 1 1 d D U . . .
F76 F 1.2479(8) 0.2418(12) 1.2267(6) 0.138(8) Uani 1 1 d D U . . .
F77 F 1.0666(12) 0.3099(19) 0.9844(9) 0.106(9) Uani 0.58(3) 1 d D U P M 1
N26 N 1.5340(10) 0.5520(11) 0.6149(6) 0.074(5) Uani 1 1 d . U . . .
C37 C 1.5141(11) 0.5886(11) 0.5930(7) 0.062(5) Uani 1 1 d . U . . .
N15 N 1.4640(9) 0.5838(9) 0.5953(5) 0.063(4) Uani 1 1 d . U . . .
C38 C 1.4554(12) 0.5349(12) 0.6218(7) 0.071(5) Uani 1 1 d . U . . .
C39 C 1.5027(13) 0.5267(14) 0.6383(8) 0.085(6) Uani 1 1 d . U . . .
F78 F 1.3234(8) 0.2216(11) 1.2364(5) 0.121(7) Uani 1 1 d D U . . .
F79 F 1.4106(10) 0.1600(8) 1.0969(5) 0.127(7) Uani 1 1 d D U . . .
C40 C 1.1167(11) 0.2811(8) 0.8624(6) 0.082(5) Uani 1 1 d D U . . .
F80 F 1.1240(19) 0.3688(15) 0.8279(8) 0.094(8) Uani 0.51(4) 1 d D U P L 1
F81 F 1.3873(9) 0.5234(12) 0.7170(5) 0.136(8) Uani 1 1 d D U . . .
O60 O 1.1678(9) 0.4902(11) 1.1202(5) 0.099(7) Uani 1 1 d . U . . .
F82 F 1.1630(17) 0.1970(16) 0.7135(10) 0.096(9) Uani 0.55(4) 1 d D U P K 1
C41 C 1.4545(7) 0.8728(12) 0.4304(6) 0.066(5) Uani 1 1 d D U . . .
O61 O 1.3391(8) -0.0161(10) 0.7484(7) 0.102(6) Uani 1 1 d . U . . .
C42 C 1.5799(7) 0.8808(9) 0.4730(5) 0.084(6) Uani 1 1 d D U . . .
F83 F 1.4042(8) 0.8899(10) 0.6152(6) 0.157(9) Uani 1 1 d D U . . .
C43 C 1.4230(10) 0.6838(14) 0.3528(7) 0.093(5) Uani 1 1 d D U . . .
F84 F 1.4092(8) 0.5480(12) 0.7679(7) 0.147(8) Uani 1 1 d D U . . .
O62 O 1.3705(8) 0.6452(8) 0.5230(4) 0.076(5) Uani 1 1 d . U . . .
F85 F 1.508(2) 0.704(2) 0.2665(11) 0.125(11) Uani 0.48(4) 1 d D U P G 1
O63 O 1.2101(9) 0.0886(8) 0.7191(5) 0.083(5) Uani 1 1 d . U . . .
N29 N 1.7155(5) 0.7355(8) 0.5900(3) 0.062(5) Uani 1 1 d G U . . .
C44 C 1.7268(5) 0.7301(9) 0.5569(4) 0.072(6) Uani 1 1 d G U . . .
H44 H 1.756556 0.739969 0.548725 0.086 Uiso 1 1 calc R U . . .
C45 C 1.6858(6) 0.7073(9) 0.5380(3) 0.070(6) Uani 1 1 d G U . . .
H45 H 1.683356 0.699259 0.515023 0.084 Uiso 1 1 calc R U . . .
N7 N 1.6492(5) 0.6987(8) 0.5595(4) 0.060(4) Uani 1 1 d G U . . .
C46 C 1.6675(6) 0.7161(8) 0.5917(3) 0.060(5) Uani 1 1 d G U . . .
H46 H 1.650669 0.714973 0.610902 0.072 Uiso 1 1 calc R U . . .
C47 C 1.3193(6) 0.8596(7) 0.2724(4) 0.066(5) Uani 1 1 d G U . . .
H47 H 1.334985 0.834628 0.258073 0.080 Uiso 1 1 calc R U . . .
C48 C 1.2717(6) 0.8758(8) 0.2643(3) 0.062(5) Uani 1 1 d G U . . .
C49 C 1.2487(5) 0.9124(8) 0.2852(4) 0.073(6) Uani 1 1 d G U . . .
H49 H 1.216244 0.923412 0.279683 0.088 Uiso 1 1 calc R U . . .
C50 C 1.2732(6) 0.9328(7) 0.3141(4) 0.069(5) Uani 1 1 d DG U . . .
C51 C 1.3208(6) 0.9166(7) 0.3222(3) 0.064(5) Uani 1 1 d G U . . .
H51 H 1.337502 0.930605 0.341971 0.077 Uiso 1 1 calc R U . . .
C52 C 1.3438(5) 0.8801(8) 0.3013(4) 0.062(5) Uani 1 1 d G U . . .
F86 F 0.9951(15) 0.2822(16) 0.9827(9) 0.100(9) Uani 0.58(3) 1 d D U P M 1
F87 F 1.4783(18) 0.621(2) 0.2677(10) 0.109(10) Uani 0.48(4) 1 d D U P G 1
C53 C 1.3533(10) 0.7075(9) 0.6564(6) 0.062(5) Uani 1 1 d D U . . .
C54 C 1.2376(11) 0.4604(12) 1.1501(6) 0.062(5) Uani 1 1 d . U . . .
O65 O 1.1986(7) 0.2047(9) 0.9309(5) 0.073(5) Uani 1 1 d . U . . .
O66 O 0.6939(8) 0.2209(12) 0.8998(6) 0.099(6) Uani 1 1 d . U . . .
O67 O 0.9443(9) 0.9990(8) 0.5442(5) 0.094(5) Uani 1 1 d . U . . .
F88 F 1.1073(18) 0.3161(19) 0.7486(11) 0.102(10) Uani 0.52(3) 1 d D U P P 1
N31 N 1.2403(11) 0.3457(13) 0.9286(7) 0.095(6) Uani 1 1 d . U . . .
C55 C 1.0430(8) 0.3344(12) 1.0689(6) 0.065(5) Uani 1 1 d D U . . .
C56 C 1.2442(10) 0.7672(11) 0.3413(5) 0.068(5) Uani 1 1 d D U . . .
H56 H 1.268991 0.739285 0.346242 0.081 Uiso 1 1 calc R U . . .
F89 F 1.253(3) -0.168(3) 0.8095(18) 0.110(11) Uani 0.39(8) 1 d D U P B 1
O68 O 1.8321(7) 0.8341(9) 0.6522(5) 0.079(5) Uani 1 1 d . U . . .
C57 C 1.8317(8) 0.6822(8) 0.7226(5) 0.085(6) Uani 1 1 d D U . . .
C58 C 0.8334(9) 0.1350(11) 0.8130(5) 0.099(7) Uani 1 1 d D U . . .
F90 F 1.648(2) 0.6503(19) 0.3998(16) 0.129(12) Uani 0.44(4) 1 d D U P J 1
O69 O 0.6983(8) 0.2168(11) 0.8290(5) 0.092(6) Uani 1 1 d . U . . .
F91 F 1.2806(10) 0.1727(8) 1.2009(5) 0.129(7) Uani 1 1 d D U . . .
O70 O 0.9306(10) 0.0069(13) 0.8846(6) 0.116(8) Uani 1 1 d . U . . .
F92 F 1.5973(12) 0.8869(19) 0.6372(6) 0.115(9) Uani 0.72(4) 1 d D U P I 1
F93 F 1.2644(13) 0.0823(13) 0.6112(6) 0.179(10) Uani 1 1 d D U . . .
O71 O 0.6760(8) 0.3177(11) 0.8583(6) 0.097(6) Uani 1 1 d . U . . .
F94 F 1.1781(9) 0.6525(8) 0.3626(5) 0.118(7) Uani 1 1 d D U . . .
C59 C 1.1097(14) 0.3455(9) 0.8568(8) 0.090(6) Uani 0.51(4) 1 d D U P L 1
C60 C 1.0384(12) 0.2531(12) 0.9365(6) 0.083(6) Uani 1 1 d D U . . .
C61 C 1.4238(11) 0.5017(13) 1.2146(6) 0.079(6) Uani 1 1 d D U . . .
H61 H 1.433288 0.536317 1.226386 0.095 Uiso 1 1 calc R U . . .
C62 C 1.4643(12) 0.8344(13) 0.3046(6) 0.070(6) Uani 1 1 d . U . . .
H62 H 1.494374 0.827323 0.296233 0.084 Uiso 1 1 calc R U . . .
F95 F 1.7178(13) 0.937(2) 0.5227(9) 0.123(9) Uani 0.60(4) 1 d D U P Q 1
C63 C 1.7061(7) 0.6860(13) 0.6820(6) 0.070(5) Uani 1 1 d D U . . .
C64 C 1.2873(9) 0.0411(13) 0.6318(6) 0.127(7) Uani 1 1 d D U . . .
C65 C 1.2885(14) 0.0558(13) 0.6678(7) 0.105(6) Uani 1 1 d D U . . .
F96 F 1.664(2) 0.717(3) 0.4414(12) 0.113(10) Uani 0.44(4) 1 d D U P J 1
F97 F 1.0626(10) 0.6504(11) 0.7134(7) 0.146(8) Uani 1 1 d D U . . .
C66 C 1.0091(8) 0.6962(5) 0.3904(4) 0.078(6) Uani 1 1 d G U . . .
H66 H 1.014284 0.655754 0.386541 0.094 Uiso 1 1 calc R U . . .
C67 C 1.0087(7) 0.7360(7) 0.3645(3) 0.070(5) Uani 1 1 d G U . . .
C68 C 1.0011(7) 0.7952(6) 0.3701(4) 0.074(6) Uani 1 1 d G U . . .
H68 H 1.000834 0.822400 0.352393 0.088 Uiso 1 1 calc R U . . .
C69 C 0.9939(8) 0.8147(5) 0.4016(5) 0.076(5) Uani 1 1 d G U . . .
C70 C 0.9942(7) 0.7750(7) 0.4275(4) 0.076(6) Uani 1 1 d G U . . .
H70 H 0.989277 0.788325 0.449040 0.092 Uiso 1 1 calc R U . . .
C71 C 1.0018(8) 0.7157(7) 0.4219(4) 0.079(5) Uani 1 1 d G U . . .
F98 F 1.1319(18) 0.8217(17) 0.4667(10) 0.081(9) Uani 0.56(6) 1 d D U P E 1
C72 C 1.4905(10) 0.6764(15) 0.3192(7) 0.098(6) Uani 1 1 d D U . . .
N34 N 1.5310(12) 0.2340(13) 1.1894(7) 0.100(6) Uani 1 1 d . U . . .
C73 C 1.4638(8) 0.5466(9) 1.1696(6) 0.101(7) Uani 1 1 d D U . . .
C74 C 1.3686(9) 0.8637(9) 0.6305(5) 0.101(7) Uani 1 1 d D U . . .
N35 N 0.8641(6) 0.1719(7) 0.9404(4) 0.067(4) Uani 1 1 d G U . . .
C75 C 0.8440(7) 0.1919(8) 0.9091(3) 0.067(5) Uani 1 1 d G U . . .
H75 H 0.858980 0.190252 0.889128 0.081 Uiso 1 1 calc R U . . .
N19 N 0.7976(6) 0.2147(8) 0.9131(3) 0.072(5) Uani 1 1 d G U . . .
C76 C 0.7890(6) 0.2088(8) 0.9467(4) 0.070(6) Uani 1 1 d G U . . .
H76 H 0.760746 0.220492 0.956288 0.084 Uiso 1 1 calc R U . . .
C77 C 0.8301(7) 0.1824(9) 0.9637(3) 0.074(6) Uani 1 1 d G U . . .
H77 H 0.834159 0.173340 0.986504 0.088 Uiso 1 1 calc R U . . .
C78 C 1.3929(9) 0.4717(9) 1.2660(5) 0.092(6) Uani 1 1 d D U . . .
O72 O 0.9940(8) 0.6181(8) 0.3372(5) 0.088(6) Uani 1 1 d . U . . .
C79 C 1.5087(16) 0.656(2) 0.2876(8) 0.110(7) Uani 0.48(4) 1 d D U P G 1
F99 F 0.9170(16) 0.3201(19) 0.9097(12) 0.165(12) Uani 0.59(3) 1 d D U P R 1
F100 F 0.9054(16) 0.317(3) 1.1987(9) 0.100(10) Uani 0.46(4) 1 d D U P O 1
F101 F 1.3327(10) 0.0332(13) 0.6217(6) 0.159(9) Uani 1 1 d D U . . .
F102 F 1.0864(15) 0.8536(14) 0.2108(8) 0.090(8) Uani 0.67(4) 1 d D U P S 1
C80 C 0.9920(11) 0.7326(15) 0.2575(8) 0.089(9) Uani 1 1 d . U . . .
H80A H 0.989620 0.714394 0.235672 0.133 Uiso 1 1 calc R U . . .
H80B H 0.990814 0.775382 0.255162 0.133 Uiso 1 1 calc R U . . .
H80C H 0.965123 0.719511 0.269597 0.133 Uiso 1 1 calc R U . . .
C81 C 1.1393(10) 0.0119(11) 0.7412(7) 0.091(5) Uani 1 1 d D U . . .
N36 N 1.2142(7) 0.5590(6) 0.6800(4) 0.076(5) Uani 1 1 d G U . . .
C82 C 1.2426(7) 0.5431(6) 0.6542(5) 0.080(6) Uani 1 1 d G U . . .
H82 H 1.254460 0.505014 0.650201 0.095 Uiso 1 1 calc R U . . .
C83 C 1.2500(7) 0.5942(7) 0.6354(4) 0.077(6) Uani 1 1 d G U . . .
H83 H 1.267733 0.596249 0.616559 0.092 Uiso 1 1 calc R U . . .
N38 N 1.2263(7) 0.6417(5) 0.6496(4) 0.069(4) Uani 1 1 d G U . . .
C84 C 1.2042(7) 0.6199(6) 0.6772(4) 0.070(5) Uani 1 1 d G U . . .
H84 H 1.185863 0.642241 0.691278 0.084 Uiso 1 1 calc R U . . .
C85 C 1.6129(9) 0.8827(11) 0.6062(6) 0.110(7) Uani 1 1 d D U . . .
F103 F 1.3719(10) 0.8867(9) 0.6612(4) 0.145(8) Uani 1 1 d D U . . .
C86 C 1.1261(10) 0.0579(10) 0.7192(7) 0.085(6) Uani 1 1 d D U . . .
H86 H 1.094212 0.063146 0.709559 0.102 Uiso 1 1 calc R U . . .
O74 O 1.2587(9) 0.3874(10) 0.9163(6) 0.105(7) Uani 1 1 d . U . . .
O75 O 1.5019(10) 0.6127(11) 1.0325(6) 0.126(7) Uani 1 1 d D U . . .
O88 O 0.7439(10) 0.3286(11) 0.9162(6) 0.108(6) Uani 1 1 d . U . . .
F104 F 1.2930(11) 0.2234(10) 0.7290(8) 0.114(8) Uani 0.76(2) 1 d D U P T 1
C87 C 1.2522(8) 0.2491(7) 0.8140(4) 0.080(6) Uani 1 1 d G U . . .
H87 H 1.256740 0.238744 0.791899 0.096 Uiso 1 1 calc R U . . .
C88 C 1.2488(8) 0.3078(6) 0.8227(4) 0.084(5) Uani 1 1 d G U . . .
C89 C 1.2422(8) 0.3229(6) 0.8551(5) 0.083(6) Uani 1 1 d G U . . .
H89 H 1.239871 0.363008 0.861070 0.100 Uiso 1 1 calc R U . . .
C90 C 1.2390(8) 0.2794(8) 0.8787(3) 0.081(5) Uani 1 1 d G U . . .
C91 C 1.2424(8) 0.2207(7) 0.8699(4) 0.079(6) Uani 1 1 d G U . . .
H91 H 1.240201 0.190989 0.886077 0.095 Uiso 1 1 calc R U . . .
C92 C 1.2490(8) 0.2056(5) 0.8376(4) 0.078(5) Uani 1 1 d G U . . .
N37 N 1.2362(7) 0.8212(9) 0.1816(3) 0.075(5) Uani 1 1 d G U . . .
C93 C 1.1909(5) 0.8268(10) 0.1944(4) 0.075(6) Uani 1 1 d G U . . .
H93 H 1.160655 0.817214 0.183184 0.090 Uiso 1 1 calc R U . . .
C94 C 1.1987(6) 0.8492(9) 0.2270(4) 0.073(6) Uani 1 1 d G U . . .
H94 H 1.174563 0.857215 0.241379 0.087 Uiso 1 1 calc R U . . .
N10 N 1.2488(6) 0.8574(8) 0.2343(3) 0.066(4) Uani 1 1 d G U . . .
C95 C 1.2720(5) 0.8401(9) 0.2062(4) 0.072(6) Uani 1 1 d G U . . .
H95 H 1.305610 0.841083 0.204242 0.087 Uiso 1 1 calc R U . . .
F105 F 1.2516(9) 0.7227(7) 0.7596(4) 0.111(6) Uani 1 1 d D U . . .
C96 C 1.1710(6) 0.3991(8) 1.1690(3) 0.064(5) Uani 1 1 d G U . . .
H96 H 1.152787 0.406359 1.148572 0.077 Uiso 1 1 calc R U . . .
C97 C 1.1518(5) 0.3650(7) 1.1929(4) 0.058(5) Uani 1 1 d G U . . .
C98 C 1.1784(6) 0.3544(7) 1.2228(3) 0.057(5) Uani 1 1 d G U . . .
H98 H 1.165296 0.331056 1.239080 0.069 Uiso 1 1 calc R U . . .
C99 C 1.2242(6) 0.3780(8) 1.2288(3) 0.060(5) Uani 1 1 d G U . . .
C100 C 1.2433(5) 0.4122(7) 1.2049(4) 0.058(5) Uani 1 1 d G U . . .
H100 H 1.274594 0.428310 1.209067 0.070 Uiso 1 1 calc R U . . .
C101 C 1.2167(6) 0.4227(7) 1.1750(3) 0.062(5) Uani 1 1 d G U . . .
F106 F 0.603(2) 0.142(2) 0.9117(13) 0.137(12) Uani 0.49(3) 1 d D U P U 1
C102 C 1.0813(12) 1.0004(12) 0.4975(8) 0.100(6) Uani 1 1 d D U . . .
F107 F 0.6013(10) 0.3408(15) 0.8102(7) 0.115(8) Uani 0.74(3) 1 d D U P V 1
F108 F 0.9870(10) 0.0754(13) 1.2105(7) 0.114(8) Uani 0.78(3) 1 d D U P W 1
C103 C 1.6577(7) 0.6640(8) 0.6879(4) 0.076(6) Uani 1 1 d D U . . .
C104 C 1.2253(5) 0.3540(9) 1.2876(4) 0.066(5) Uani 1 1 d G U . . .
H104 H 1.191615 0.353876 1.289256 0.079 Uiso 1 1 calc R U . . .
N41 N 1.2612(6) 0.3407(8) 1.3135(3) 0.068(5) Uani 1 1 d G U . . .
C105 C 1.3066(5) 0.3460(9) 1.3008(4) 0.076(6) Uani 1 1 d G U . . .
H105 H 1.336949 0.339572 1.312695 0.092 Uiso 1 1 calc R U . . .
C106 C 1.2989(6) 0.3626(9) 1.2671(4) 0.070(6) Uani 1 1 d G U . . .
H106 H 1.323032 0.369166 1.252554 0.084 Uiso 1 1 calc R U . . .
N1 N 1.2486(6) 0.3675(8) 1.2590(3) 0.064(4) Uani 1 1 d G U . . .
F109 F 1.372(2) 0.601(2) 0.3633(18) 0.109(9) Uani 0.34(2) 1 d D U P X 1
C107 C 1.6026(11) 0.8313(12) 0.3520(7) 0.087(5) Uani 1 1 d D U . . .
C108 C 0.9815(5) 0.1695(9) 1.0405(4) 0.067(5) Uani 1 1 d G U . . .
H108 H 0.948057 0.167243 1.042737 0.080 Uiso 1 1 calc R U . . .
N11 N 1.0177(6) 0.1846(8) 1.0659(3) 0.069(5) Uani 1 1 d G U . . .
C109 C 1.0627(5) 0.1828(9) 1.0523(4) 0.073(6) Uani 1 1 d G U . . .
H109 H 1.093029 0.190961 1.063784 0.088 Uiso 1 1 calc R U . . .
C110 C 1.0544(6) 0.1666(9) 1.0186(4) 0.065(5) Uani 1 1 d G U . . .
H110 H 1.078214 0.162102 1.003575 0.078 Uiso 1 1 calc R U . . .
N39 N 1.0042(6) 0.1584(8) 1.0113(3) 0.067(4) Uani 1 1 d G U . . .
C111 C 1.2722(8) 0.6808(9) 0.7806(5) 0.105(7) Uani 1 1 d D U . . .
C112 C 1.2531(14) 1.0953(13) 0.3880(9) 0.097(9) Uani 1 1 d . U . . .
H11A H 1.228343 1.117872 0.397939 0.145 Uiso 1 1 calc R U . . .
H11B H 1.260381 1.114153 0.367353 0.145 Uiso 1 1 calc R U . . .
H11C H 1.282280 1.093983 0.403226 0.145 Uiso 1 1 calc R U . . .
F110 F 1.2859(10) 0.7588(10) 0.4082(6) 0.166(10) Uani 1 1 d D U . . .
F111 F 1.4225(13) 0.3819(18) 1.0408(8) 0.115(8) Uani 0.62(2) 1 d D U P Y 1
O76 O 1.7634(7) 0.8608(9) 0.5917(5) 0.078(5) Uani 1 1 d . U . . .
C113 C 1.4089(7) 0.9023(9) 0.4372(5) 0.085(6) Uani 1 1 d D U . . .
O77 O 0.9093(10) 0.9210(10) 0.4925(6) 0.110(6) Uani 1 1 d . U . . .
C114 C 1.1156(10) 0.8278(9) 0.4086(5) 0.069(5) Uani 1 1 d D U . . .
C115 C 0.8744(9) 0.3044(11) 1.1712(6) 0.103(6) Uani 1 1 d D U . . .
C116 C 1.4798(9) 0.7879(9) 0.5933(5) 0.051(5) Uani 1 1 d D U . . .
H116 H 1.500661 0.820190 0.598134 0.061 Uiso 1 1 calc R U . . .
F112 F 0.7315(16) 0.3397(16) 0.9801(10) 0.140(10) Uani 0.69(4) 1 d D U P Z 1
O78 O 1.5026(10) 0.5381(11) 0.9342(6) 0.114(6) Uani 1 1 d . U . . .
F113 F 1.1770(9) 0.1176(13) 1.1622(6) 0.145(7) Uani 1 1 d D U . . .
C117 C 1.1246(10) 0.1868(9) 0.8335(5) 0.072(5) Uani 1 1 d D U . . .
F114 F 1.6281(13) 0.8460(12) 0.3010(7) 0.110(8) Uani 0.69(2) 1 d D U P A 1
F115 F 0.8398(19) 0.280(2) 1.1892(14) 0.114(10) Uani 0.46(4) 1 d D U P O 1
F116 F 1.478(2) 0.483(3) 0.8652(15) 0.131(10) Uani 0.40(3) 1 d D U P B 1
C118 C 1.5097(14) 0.5709(14) 0.6698(8) 0.096(9) Uani 1 1 d . U . . .
H11D H 1.523267 0.608101 0.662874 0.144 Uiso 1 1 calc R U . . .
H11E H 1.531492 0.553077 0.687107 0.144 Uiso 1 1 calc R U . . .
H11F H 1.478505 0.578240 0.678209 0.144 Uiso 1 1 calc DR U . . .
C119 C 1.7907(8) 0.6971(13) 0.6977(7) 0.075(5) Uani 1 1 d D U . . .
C120 C 1.4100(11) 0.8420(13) 0.3370(7) 0.069(6) Uani 1 1 d . U . . .
H120 H 1.393249 0.840368 0.356236 0.083 Uiso 1 1 calc R U . . .
F117 F 1.3445(13) 0.3929(15) 1.0479(7) 0.106(8) Uani 0.62(2) 1 d D U P Y 1
C121 C 1.3155(11) 0.5566(11) 0.5562(6) 0.075(5) Uani 1 1 d D U . . .
F118 F 1.558(2) 0.499(3) 0.8649(16) 0.130(10) Uani 0.40(3) 1 d D U P B 1
O79 O 1.8150(7) 0.7422(10) 0.6067(5) 0.081(5) Uani 1 1 d . U . . .
O80 O 1.5668(11) 0.2047(13) 1.1818(6) 0.129(9) Uani 1 1 d . U . . .
C122 C 1.5239(13) 0.1745(13) 1.2412(7) 0.088(9) Uani 1 1 d . U . . .
H12A H 1.493397 0.155550 1.233749 0.132 Uiso 1 1 calc DR U . . .
H12B H 1.527741 0.175202 1.265373 0.132 Uiso 1 1 calc R U . . .
H12C H 1.550450 0.152639 1.232954 0.132 Uiso 1 1 calc R U . . .
O81 O 1.1401(10) 0.4479(11) 0.7312(7) 0.112(6) Uani 1 1 d . U . . .
C123 C 1.1673(13) 1.0663(13) 0.3357(7) 0.082(8) Uani 1 1 d . U . . .
H12D H 1.141818 1.050506 0.320065 0.124 Uiso 1 1 calc R U . . .
H12E H 1.193628 1.080813 0.323581 0.124 Uiso 1 1 calc R U . . .
H12F H 1.154453 1.098544 0.348150 0.124 Uiso 1 1 calc R U . . .
F119 F 1.3290(8) 0.8931(9) 0.6167(6) 0.148(8) Uani 1 1 d D U . . .
F120 F 1.328(2) -0.164(3) 0.834(2) 0.111(10) Uani 0.39(8) 1 d D U P B 1
C124 C 0.8670(11) 0.2319(12) 1.1277(7) 0.082(6) Uani 1 1 d D U . . .
H124 H 0.833432 0.237646 1.128107 0.099 Uiso 1 1 calc R U . . .
O82 O 1.2174(9) 0.8920(11) 0.5700(5) 0.094(6) Uani 1 1 d . U . . .
C125 C 1.3732(10) 0.5201(9) 0.7485(6) 0.107(7) Uani 1 1 d D U . . .
F121 F 1.1164(13) 0.9425(17) 0.2096(7) 0.101(8) Uani 0.67(4) 1 d D U P S 1
C126 C 1.2683(12) 0.8612(15) 0.5279(8) 0.084(6) Uani 1 1 d . U . . .
F122 F 1.1072(15) 0.8438(16) 0.5470(9) 0.116(8) Uani 0.72(6) 1 d D U P C 1
C127 C 0.7058(9) 0.1843(16) 0.8070(7) 0.090(6) Uani 1 1 d D U . . .
O83 O 1.3125(9) 1.0171(12) 0.3610(6) 0.110(7) Uani 1 1 d . U . . .
C128 C 1.6840(10) 0.8948(14) 0.5748(7) 0.089(6) Uani 1 1 d D U . . .
H128 H 1.664521 0.913881 0.557734 0.107 Uiso 1 1 calc R U . . .
F123 F 1.3461(12) 0.2218(11) 0.6933(7) 0.112(8) Uani 0.76(2) 1 d D U P T 1
F124 F 1.2595(18) 0.322(2) 0.6793(13) 0.155(12) Uani 0.52(3) 1 d D U P P 1
C129 C 1.5070(8) 0.3526(7) 1.1277(4) 0.083(6) Uani 1 1 d G U . . .
H129 H 1.499981 0.382811 1.142586 0.100 Uiso 1 1 calc R U . . .
C130 C 1.5133(8) 0.2953(8) 1.1389(3) 0.081(5) Uani 1 1 d G U . . .
C131 C 1.5235(8) 0.2511(6) 1.1171(4) 0.080(6) Uani 1 1 d G U . . .
H131 H 1.527786 0.211901 1.124749 0.096 Uiso 1 1 calc R U . . .
C132 C 1.5275(8) 0.2641(7) 1.0841(4) 0.085(5) Uani 1 1 d G U . . .
C133 C 1.5212(8) 0.3214(8) 1.0729(3) 0.082(6) Uani 1 1 d G U . . .
H133 H 1.523906 0.330376 1.050379 0.099 Uiso 1 1 calc R U . . .
C134 C 1.5110(8) 0.3657(6) 1.0947(4) 0.082(5) Uani 1 1 d G U . . .
N42 N 1.2355(7) 0.9178(6) 0.7191(4) 0.083(5) Uani 1 1 d G U . . .
C135 C 1.2078(8) 0.8762(8) 0.7351(4) 0.084(6) Uani 1 1 d G U . . .
H135 H 1.196235 0.880773 0.756209 0.101 Uiso 1 1 calc R U . . .
C136 C 1.2004(7) 0.8268(7) 0.7141(5) 0.079(6) Uani 1 1 d G U . . .
H136 H 1.182966 0.792370 0.718694 0.094 Uiso 1 1 calc R U . . .
N14 N 1.2235(7) 0.8377(6) 0.6851(4) 0.070(5) Uani 1 1 d G U . . .
C137 C 1.2452(7) 0.8939(7) 0.6881(4) 0.070(6) Uani 1 1 d G U . . .
H137 H 1.263102 0.912374 0.672259 0.084 Uiso 1 1 calc R U . . .
F125 F 1.2811(14) 0.043(2) 0.9150(11) 0.127(11) Uani 0.62(4) 1 d D U P D 1
C138 C 1.2389(14) 0.0161(17) 0.9224(10) 0.110(7) Uani 0.62(4) 1 d D U P D 1
F126 F 1.0670(17) 0.3924(19) 0.7555(11) 0.118(9) Uani 0.52(3) 1 d D U P P 1
C139 C 1.1638(10) 0.0954(10) 0.7127(7) 0.087(5) Uani 1 1 d D U . . .
C140 C 1.2879(7) 0.5068(8) 0.5691(5) 0.084(6) Uani 1 1 d D U . . .
F127 F 1.1741(12) 0.2032(18) 1.1507(14) 0.140(11) Uani 0.55(3) 1 d D U P E 1
F128 F 1.1029(15) 0.047(2) 1.0190(9) 0.120(10) Uani 0.58(3) 1 d D U P F 1
O84 O 1.1432(8) 0.5791(9) 0.7287(6) 0.096(6) Uani 1 1 d . U . . .
C141 C 0.6220(14) 0.2663(17) 0.8866(9) 0.117(7) Uani 1 1 d D U . . .
H141 H 0.589001 0.261570 0.889846 0.141 Uiso 1 1 calc R U . . .
F129 F 1.1318(8) 0.6977(9) 0.7189(6) 0.132(7) Uani 1 1 d D U . . .
C142 C 0.7481(9) 0.1578(14) 0.7983(6) 0.077(6) Uani 1 1 d D U . . .
H142 H 0.748479 0.134131 0.779132 0.093 Uiso 1 1 calc R U . . .
F130 F 1.3724(12) 0.6194(17) 0.3859(8) 0.119(8) Uani 0.66(2) 1 d D U P X 2
C143 C 1.2564(12) 0.7972(14) 0.5724(7) 0.078(5) Uani 1 1 d . U . . .
F131 F 1.8575(12) 0.6944(17) 0.5570(9) 0.087(8) Uani 0.56(4) 1 d D U P G 1
F132 F 0.9937(12) 0.2187(18) 0.8252(6) 0.104(8) Uani 0.67(3) 1 d D U P H 1
F133 F 1.585(3) 0.368(3) 0.9971(16) 0.139(11) Uani 0.40(3) 1 d D U P B 1
F134 F 0.9356(12) 0.2416(16) 0.8588(9) 0.103(9) Uani 0.67(3) 1 d D U P H 1
F135 F 0.8327(9) 0.0998(13) 0.7859(6) 0.157(9) Uani 1 1 d D U . . .
F136 F 1.1125(9) 0.6382(9) 0.3825(7) 0.140(8) Uani 1 1 d D U . . .
C144 C 0.8838(10) 0.1891(12) 1.1067(6) 0.078(5) Uani 1 1 d D U . . .
F137 F 0.8187(14) 1.127(2) 0.5137(9) 0.103(9) Uani 0.56(3) 1 d D U P I 1
C145 C 1.4314(13) 0.2405(16) 1.2219(8) 0.100(10) Uani 1 1 d . U . . .
H14A H 1.416864 0.237624 1.242926 0.151 Uiso 1 1 calc R U . . .
H14B H 1.436519 0.201008 1.213424 0.151 Uiso 1 1 calc DR U . . .
H14C H 1.409877 0.262317 1.206025 0.151 Uiso 1 1 calc R U . . .
F138 F 1.1625(14) 0.135(2) 1.1096(8) 0.125(9) Uani 0.55(3) 1 d D U P E 1
C146 C 1.0979(11) 0.1577(17) 1.1452(8) 0.103(6) Uani 1 1 d D U . . .
C147 C 1.0876(8) 0.3633(9) 1.0593(5) 0.084(6) Uani 1 1 d D U . . .
C148 C 1.3207(12) 0.5956(12) 0.7673(8) 0.094(6) Uani 1 1 d D U . . .
H148 H 1.347807 0.612955 0.779195 0.113 Uiso 1 1 calc R U . . .
F139 F 1.0713(14) 0.8749(19) 0.4466(10) 0.084(9) Uani 0.56(6) 1 d D U P E 1
C149 C 1.0525(13) 0.9134(13) 0.5195(8) 0.112(6) Uani 1 1 d D U . . .
F140 F 0.6033(12) 0.4040(16) 0.8525(10) 0.149(9) Uani 0.74(3) 1 d D U P V 1
C150 C 0.8497(9) 0.1592(10) 1.0818(6) 0.100(6) Uani 1 1 d D U . . .
C151 C 1.3778(10) 0.6514(14) 0.3575(7) 0.106(6) Uani 0.66(2) 1 d D U P X 2
C152 C 1.4017(10) 0.1861(10) 1.1264(6) 0.111(7) Uani 1 1 d D U . . .
C153 C 1.290(2) -0.1308(19) 0.8202(11) 0.111(7) Uani 0.39(8) 1 d D U P B 1
F141 F 1.0727(10) 0.1333(14) 0.7960(7) 0.096(8) Uani 0.69(4) 1 d D U P D 1
C154 C 0.7896(8) 0.1681(14) 0.8192(6) 0.083(5) Uani 1 1 d D U . . .
C155 C 1.524(2) 0.684(2) 1.0693(14) 0.158(8) Uani 0.53(3) 1 d D U P J 1
N43 N 1.2452(10) 0.8528(12) 0.5581(6) 0.082(5) Uani 1 1 d . U . . .
C156 C 1.1248(12) 1.0352(12) 0.4906(8) 0.109(6) Uani 0.54(5) 1 d D U P N 1
F142 F 1.1165(19) 0.5857(19) 0.8462(12) 0.127(10) Uani 0.50(5) 1 d D U P K 1
F143 F 1.0475(16) 0.8106(14) 0.5153(9) 0.119(9) Uani 0.72(6) 1 d D U P C 1
F144 F 1.1941(16) 0.561(3) 0.8524(10) 0.136(10) Uani 0.50(5) 1 d D U P K 1
C157 C 1.6648(9) 0.8731(15) 0.6030(7) 0.085(6) Uani 1 1 d D U . . .
C158 C 1.1315(10) 0.7702(9) 0.4116(6) 0.061(5) Uani 1 1 d D U . . .
H158 H 1.140706 0.753791 0.432673 0.073 Uiso 1 1 calc R U . . .
C159 C 1.3108(13) 0.1087(12) 0.6780(7) 0.099(6) Uani 1 1 d D U . . .
H159 H 1.323190 0.133048 0.661873 0.118 Uiso 1 1 calc R U . . .
C160 C 0.6351(13) 0.3082(15) 0.8630(9) 0.111(6) Uani 1 1 d D U . . .
N44 N 1.2126(11) 0.2604(13) 0.9352(7) 0.090(5) Uani 1 1 d . U . . .
C161 C 0.8861(13) 0.383(2) 0.8903(12) 0.128(7) Uani 0.41(3) 1 d D U P R 2
C162 C 1.3351(10) 0.4987(12) 1.1017(7) 0.072(7) Uani 1 1 d . U . . .
H16A H 1.364446 0.504182 1.116463 0.108 Uiso 1 1 calc R U . . .
H16B H 1.335723 0.524948 1.082716 0.108 Uiso 1 1 calc R U . . .
H16C H 1.333193 0.457956 1.094123 0.108 Uiso 1 1 calc R U . . .
C163 C 1.2908(11) 0.5131(13) 1.1206(7) 0.073(5) Uani 1 1 d . U . . .
C164 C 0.9578(8) 0.3236(13) 1.0565(7) 0.073(5) Uani 1 1 d D U . . .
C165 C 1.5239(15) 0.2430(16) 1.2269(8) 0.098(6) Uani 1 1 d . U . . .
F145 F 1.1366(18) 1.037(2) 0.4582(9) 0.113(9) Uani 0.54(5) 1 d D U P N 1
F146 F 1.8968(14) 0.9108(18) 0.6772(11) 0.094(9) Uani 0.56(4) 1 d D U P G 1
F147 F 1.8780(17) 0.6434(16) 0.6005(10) 0.100(8) Uani 0.56(4) 1 d D U P G 1
C166 C 1.3015(11) 0.2708(12) 1.1856(5) 0.070(5) Uani 1 1 d D U . . .
C167 C 1.0068(11) 0.2509(12) 0.9072(5) 0.078(6) Uani 1 1 d D U . . .
H167 H 0.980661 0.277577 0.904662 0.093 Uiso 1 1 calc R U . . .
C168 C 1.4435(10) 0.6611(15) 0.3252(7) 0.093(6) Uani 1 1 d D U . . .
H168 H 1.425504 0.635321 0.310547 0.112 Uiso 1 1 calc R U . . .
F148 F 1.2903(13) 0.5360(14) 0.9656(9) 0.116(9) Uani 0.67(3) 1 d D U P H 1
C169 C 1.7461(8) 0.6731(12) 0.7039(6) 0.065(5) Uani 1 1 d D U . . .
H169 H 1.743298 0.648671 0.722519 0.078 Uiso 1 1 calc R U . . .
F149 F 1.0605(10) 0.0840(14) 1.2309(7) 0.118(9) Uani 0.78(3) 1 d D U P W 1
C170 C 1.3156(13) 0.1271(11) 0.7110(7) 0.102(6) Uani 1 1 d D U . . .
C171 C 1.5059(7) 0.7477(8) 0.6484(5) 0.076(6) Uani 1 1 d D U . . .
C172 C 1.8569(18) 0.747(3) 0.6053(15) 0.085(5) Uani 0.56(4) 1 d D U P G 1
C173 C 1.3958(14) 0.2511(10) 1.1223(6) 0.088(5) Uani 1 1 d D U . . .
C174 C 0.9349(6) 0.1647(7) 0.9751(3) 0.060(5) Uani 1 1 d G U . . .
H174 H 0.920847 0.189314 0.990478 0.072 Uiso 1 1 calc R U . . .
C175 C 0.9815(6) 0.1444(7) 0.9820(3) 0.062(5) Uani 1 1 d G U . . .
C176 C 1.0020(5) 0.1084(7) 0.9595(4) 0.060(5) Uani 1 1 d G U . . .
H176 H 1.033943 0.094525 0.964225 0.072 Uiso 1 1 calc R U . . .
C177 C 0.9759(6) 0.0927(7) 0.9302(4) 0.064(5) Uani 1 1 d G U . . .
C178 C 0.9292(6) 0.1131(7) 0.9234(3) 0.062(5) Uani 1 1 d G U . . .
H178 H 0.911296 0.102357 0.903343 0.075 Uiso 1 1 calc R U . . .
C179 C 0.9087(5) 0.1491(7) 0.9458(4) 0.062(5) Uani 1 1 d G U . . .
F150 F 1.9545(12) 0.8498(19) 0.6685(10) 0.092(8) Uani 0.56(4) 1 d D U P G 1
C180 C 1.2679(16) 0.264(2) 0.9850(9) 0.123(12) Uani 1 1 d . U . . .
H18A H 1.293207 0.288514 0.976798 0.184 Uiso 1 1 calc R U . . .
H18B H 1.272723 0.223283 0.979200 0.184 Uiso 1 1 calc R U . . .
H18C H 1.269010 0.268148 1.009080 0.184 Uiso 1 1 calc R U . . .
F151 F 0.9861(14) 1.0334(14) 0.2901(7) 0.092(8) Uani 0.66(4) 1 d D U P F 1
F152 F 1.327(3) 0.556(3) 0.4564(11) 0.100(10) Uani 0.35(5) 1 d D U P A 1
C181 C 1.4359(12) 0.4967(13) 1.1823(6) 0.088(6) Uani 1 1 d D U . . .
C182 C 1.2791(12) 0.7955(15) 0.5182(8) 0.081(5) Uani 1 1 d . U . . .
O85 O 1.5458(10) 0.4694(12) 0.9858(7) 0.117(6) Uani 1 1 d . U . . .
C183 C 1.6576(14) 0.7087(19) 0.4076(12) 0.113(7) Uani 0.44(4) 1 d D U P J 1
C184 C 1.886(2) 0.771(2) 0.6318(12) 0.083(6) Uani 0.56(4) 1 d D U P G 1
H184 H 1.916055 0.752291 0.637665 0.100 Uiso 0.56(4) 1 calc R U P G 1
F153 F 1.135(3) 0.4910(16) 0.8403(12) 0.140(10) Uani 0.50(5) 1 d D U P K 1
C185 C 1.2312(13) 0.2891(14) 0.9123(9) 0.086(5) Uani 1 1 d . U . . .
C186 C 1.1987(12) 0.0531(14) 0.9333(6) 0.101(6) Uani 1 1 d D U . . .
F154 F 1.3704(14) 0.3117(15) 1.0290(7) 0.109(8) Uani 0.62(2) 1 d D U P Y 1
C187 C 0.8384(12) 0.3613(16) 0.8992(9) 0.112(6) Uani 1 1 d D U . . .
F155 F 1.2243(18) -0.0117(17) 0.8929(10) 0.111(9) Uani 0.62(4) 1 d D U P D 1
F156 F 1.1516(15) 0.107(2) 1.0361(8) 0.109(9) Uani 0.58(3) 1 d D U P F 1
C188 C 0.929(2) 0.960(2) 0.5648(9) 0.108(5) Uani 0.62(3) 1 d D U P L 1
C189 C 1.2395(13) 0.4576(14) 1.0718(7) 0.088(9) Uani 1 1 d . U . . .
H18D H 1.206418 0.451840 1.062319 0.132 Uiso 1 1 calc R U . . .
H18E H 1.251355 0.421516 1.082709 0.132 Uiso 1 1 calc R U . . .
H18F H 1.259845 0.467562 1.054152 0.132 Uiso 1 1 calc R U . . .
C190 C 0.7736(13) 0.3592(17) 0.9362(9) 0.124(6) Uani 1 1 d D U . . .
C191 C 1.9074(12) 0.8514(18) 0.6764(9) 0.088(6) Uani 0.56(4) 1 d D U P G 1
F157 F 1.348(2) 0.682(3) 0.3810(16) 0.109(10) Uani 0.34(2) 1 d D U P X 1
F158 F 1.0299(19) 0.8453(16) 0.5620(8) 0.130(9) Uani 0.72(6) 1 d D U P C 1
F159 F 0.920(2) 0.399(3) 0.9156(14) 0.140(12) Uani 0.41(3) 1 d D U P R 2
C192 C 1.4277(11) 0.8528(13) 0.2881(7) 0.068(6) Uani 1 1 d . U . . .
H192 H 1.425515 0.860408 0.265085 0.081 Uiso 1 1 calc R U . . .
C193 C 0.6633(8) 0.1724(10) 0.7833(5) 0.097(7) Uani 1 1 d D U . . .
C1A C 1.2686(8) 0.8097(11) 0.3937(5) 0.108(7) Uani 1 1 d D U . . .
C194 C 1.527(3) 0.501(4) 0.9186(12) 0.122(6) Uani 0.40(3) 1 d D U P B 1
C195 C 0.9760(11) 0.2074(16) 0.8525(7) 0.091(6) Uani 1 1 d D U . . .
F160 F 1.1661(12) 1.0202(18) 0.5102(12) 0.115(9) Uani 0.54(5) 1 d D U P N 1
C196 C 0.903(3) 0.910(3) 0.5544(11) 0.108(6) Uani 0.62(3) 1 d D U P L 1
H196 H 0.889115 0.886065 0.570153 0.129 Uiso 0.62(3) 1 calc R U P L 1
O86 O 0.8842(8) 1.0473(9) 0.4912(5) 0.086(5) Uani 1 1 d . U . . .
C197 C 1.8811(13) 0.6993(15) 0.5880(9) 0.090(5) Uani 0.56(4) 1 d D U P G 1
C198 C 1.3076(11) -0.0829(14) 0.7989(9) 0.107(6) Uani 1 1 d D U . . .
C199 C 1.4159(11) 0.5575(11) 0.6419(7) 0.077(8) Uani 1 1 d . U . . .
H19A H 1.421373 0.599073 0.646953 0.115 Uiso 1 1 calc DR U . . .
H19B H 1.416077 0.535165 0.662445 0.115 Uiso 1 1 calc R U . . .
H19C H 1.384703 0.552783 0.629114 0.115 Uiso 1 1 calc R U . . .
C200 C 1.3318(11) 0.5493(12) 0.5248(6) 0.078(6) Uani 1 1 d D U . . .
H200 H 1.327298 0.513175 0.513364 0.094 Uiso 1 1 calc R U . . .
C201 C 1.2424(13) 0.9937(16) 0.4115(8) 0.096(9) Uani 1 1 d . U . . .
H20A H 1.274854 1.000544 0.421878 0.145 Uiso 1 1 calc R U . . .
H20B H 1.238630 0.952088 0.405733 0.145 Uiso 1 1 calc R U . . .
H20C H 1.218827 1.004543 0.426829 0.145 Uiso 1 1 calc R U . . .
C202 C 1.4797(14) 0.2725(15) 1.2274(7) 0.088(6) Uani 1 1 d . U . . .
C203 C 1.2747(12) 0.6208(11) 0.7660(8) 0.093(6) Uani 1 1 d D U . . .
C204 C 1.1461(10) 1.0007(14) 0.3815(7) 0.077(8) Uani 1 1 d . U . . .
H20D H 1.145440 1.029185 0.399441 0.116 Uiso 1 1 calc R U . . .
H20E H 1.151235 0.961298 0.390680 0.116 Uiso 1 1 calc R U . . .
H20F H 1.115424 1.001862 0.367791 0.116 Uiso 1 1 calc R U . . .
C205 C 1.0132(11) 0.2102(12) 0.8815(5) 0.076(5) Uani 1 1 d D U . . .
C206 C 1.6352(11) 0.7962(13) 0.3712(7) 0.090(6) Uani 1 1 d D U . . .
H206 H 1.668469 0.803097 0.369895 0.108 Uiso 1 1 calc R U . . .
F161 F 0.611(2) 0.211(3) 0.9519(12) 0.138(12) Uani 0.49(3) 1 d D U P U 1
C207 C 1.2973(13) 0.5681(12) 1.1379(8) 0.081(8) Uani 1 1 d . U . . .
H20G H 1.327791 0.567519 1.151699 0.122 Uiso 1 1 calc R U . . .
H20H H 1.270834 0.574089 1.151762 0.122 Uiso 1 1 calc R U . . .
H20I H 1.297614 0.600207 1.121865 0.122 Uiso 1 1 calc R U . . .
F162 F 0.9114(14) 0.7972(14) 0.5012(10) 0.110(8) Uani 0.62(3) 1 d D U P L 1
C208 C 1.2290(8) 0.7195(9) 0.2881(5) 0.085(6) Uani 1 1 d D U . . .
F163 F 1.494(2) 0.727(2) 1.0551(13) 0.158(11) Uani 0.53(3) 1 d D U P J 1
C209 C 1.2413(11) 0.5115(14) 1.0989(7) 0.076(5) Uani 1 1 d . U . . .
C210 C 1.0897(14) 0.3646(18) 0.7311(9) 0.112(6) Uani 0.52(3) 1 d D U P P 1
F164 F 0.7904(16) 1.0425(16) 0.4898(11) 0.119(10) Uani 0.56(3) 1 d D U P I 1
F165 F 1.1138(15) -0.0554(19) 0.7817(10) 0.109(9) Uani 0.50(3) 1 d D U P M 1
F166 F 0.8375(16) 0.8388(17) 0.4866(10) 0.117(9) Uani 0.62(3) 1 d D U P L 1
F167 F 0.7175(16) 0.4259(16) 0.9541(10) 0.141(10) Uani 0.69(4) 1 d D U P Z 1
F168 F 1.492(2) 0.664(3) 1.0905(12) 0.153(11) Uani 0.53(3) 1 d D U P J 1
F169 F 1.907(2) 0.822(2) 0.7062(12) 0.094(9) Uani 0.56(4) 1 d D U P G 1
C211 C 0.9640(9) 0.8903(7) 0.4357(5) 0.101(6) Uani 1 1 d G U . . .
H211 H 0.948720 0.866181 0.450684 0.121 Uiso 1 1 calc R U . . .
N18 N 0.9859(9) 0.8708(6) 0.4076(5) 0.093(5) Uani 1 1 d G U . . .
C212 C 1.0044(9) 0.9206(8) 0.3921(5) 0.092(6) Uani 1 1 d G U . . .
H212 H 1.020912 0.920342 0.372652 0.110 Uiso 1 1 calc R U . . .
C213 C 0.9940(9) 0.9709(6) 0.4107(5) 0.090(6) Uani 1 1 d G U . . .
H213 H 1.002256 1.010229 0.405908 0.108 Uiso 1 1 calc R U . . .
N40 N 0.9690(9) 0.9522(7) 0.4377(5) 0.094(6) Uani 1 1 d G U . . .
C214 C 1.4379(11) 0.4814(13) 0.5998(8) 0.077(8) Uani 1 1 d . U . . .
H21A H 1.406186 0.489939 0.588631 0.116 Uiso 1 1 calc R U . . .
H21B H 1.436011 0.446453 0.613590 0.116 Uiso 1 1 calc R U . . .
H21C H 1.460717 0.474319 0.583246 0.116 Uiso 1 1 calc R U . . .
C215 C 1.3673(11) -0.0401(17) 0.7679(10) 0.109(6) Uani 1 1 d D U . . .
C216 C 1.0019(11) 0.9892(14) 0.3119(7) 0.090(7) Uani 0.66(4) 1 d D U P F 1
C217 C 1.6220(12) 0.7517(13) 0.3922(7) 0.098(6) Uani 1 1 d D U . . .
F170 F 1.0340(12) 0.9261(17) 0.2020(7) 0.110(9) Uani 0.67(4) 1 d D U P S 1
F171 F 1.4285(15) 0.3343(16) 0.9668(8) 0.137(9) Uani 0.67(3) 1 d D U P H 1
C218 C 1.5080(12) 0.2795(14) 1.1752(7) 0.081(5) Uani 1 1 d . U . . .
F172 F 1.1055(13) 0.1542(18) 0.6803(11) 0.102(8) Uani 0.55(4) 1 d D U P K 1
C219 C 1.0775(12) 0.9111(15) 0.2190(6) 0.089(6) Uani 0.67(4) 1 d D U P S 1
C220 C 0.8209(13) 0.3729(17) 0.9299(9) 0.118(7) Uani 1 1 d D U . . .
H220 H 0.841651 0.390585 0.946776 0.142 Uiso 1 1 calc R U . . .
C221 C 1.1131(12) 0.2469(9) 0.8332(6) 0.076(6) Uani 1 1 d D U . . .
H221 H 1.102651 0.265086 0.812810 0.092 Uiso 1 1 calc R U . . .
C222 C 1.2241(13) 0.5689(14) 1.0864(9) 0.092(9) Uani 1 1 d . U . . .
H22A H 1.248450 0.586806 1.073708 0.138 Uiso 1 1 calc R U . . .
H22B H 1.218243 0.594338 1.105013 0.138 Uiso 1 1 calc R U . . .
H22C H 1.194249 0.563782 1.072203 0.138 Uiso 1 1 calc R U . . .
C223 C 1.3888(13) 0.2754(10) 1.0907(6) 0.084(6) Uani 1 1 d D U . . .
H223 H 1.384366 0.250731 1.071891 0.101 Uiso 1 1 calc R U . . .
C224 C 1.2214(14) 0.3487(17) 0.9627(9) 0.099(6) Uani 1 1 d . U . . .
F173 F 0.7891(14) 0.407(2) 0.9882(9) 0.137(9) Uani 0.69(4) 1 d D U P Z 1
C225 C 1.5129(8) 0.4372(8) 1.0496(5) 0.098(6) Uani 1 1 d G U . . .
H225 H 1.530244 0.414937 1.034945 0.118 Uiso 1 1 calc R U . . .
N24 N 1.4935(8) 0.4941(8) 1.0436(4) 0.094(6) Uani 1 1 d G U . . .
C226 C 1.4704(8) 0.5114(8) 1.0717(5) 0.089(6) Uani 1 1 d G U . . .
H226 H 1.454324 0.547579 1.074374 0.107 Uiso 1 1 calc R U . . .
C227 C 1.4754(9) 0.4652(9) 1.0951(4) 0.089(6) Uani 1 1 d G U . . .
H227 H 1.463352 0.464945 1.116167 0.106 Uiso 1 1 calc R U . . .
N5 N 1.5017(8) 0.4193(7) 1.0814(5) 0.090(5) Uani 1 1 d G U . . .
C228 C 1.2396(8) 0.0961(8) 0.8464(3) 0.077(6) Uani 1 1 d G U . . .
H228 H 1.230029 0.095039 0.868184 0.092 Uiso 1 1 calc R U . . .
C229 C 1.2432(8) 0.0471(6) 0.8253(4) 0.075(6) Uani 1 1 d G U . . .
H229 H 1.236558 0.007459 0.830444 0.090 Uiso 1 1 calc R U . . .
N22 N 1.2586(7) 0.0676(7) 0.7950(4) 0.071(5) Uani 1 1 d G U . . .
C230 C 1.2644(7) 0.1294(6) 0.7975(4) 0.074(5) Uani 1 1 d G U . . .
H230 H 1.274467 0.154515 0.780770 0.089 Uiso 1 1 calc R U . . .
N27 N 1.2527(7) 0.1470(6) 0.8292(4) 0.072(5) Uani 1 1 d G U . . .
C231 C 1.2373(7) 0.7179(6) 0.6102(3) 0.063(5) Uani 1 1 d G U . . .
H231 H 1.240400 0.690051 0.593183 0.076 Uiso 1 1 calc R U . . .
C232 C 1.2419(7) 0.7774(7) 0.6038(3) 0.067(5) Uani 1 1 d G U . . .
C233 C 1.2373(7) 0.8182(5) 0.6287(4) 0.067(5) Uani 1 1 d G U . . .
H233 H 1.240453 0.858870 0.624275 0.081 Uiso 1 1 calc R U . . .
C234 C 1.2283(7) 0.7995(6) 0.6600(4) 0.071(5) Uani 1 1 d G U . . .
C235 C 1.2237(7) 0.7400(7) 0.6664(3) 0.065(5) Uani 1 1 d G U . . .
H235 H 1.217488 0.727199 0.687832 0.078 Uiso 1 1 calc R U . . .
C236 C 1.2282(7) 0.6992(5) 0.6415(4) 0.066(5) Uani 1 1 d G U . . .
C237 C 0.6560(14) 0.2319(18) 0.9050(10) 0.119(7) Uani 1 1 d D U . . .
C238 C 1.0821(11) 0.1321(16) 1.1738(8) 0.099(6) Uani 1 1 d D U . . .
H238 H 1.103998 0.113298 1.189576 0.119 Uiso 1 1 calc R U . . .
F174 F 1.2565(16) -0.0309(18) 0.9414(9) 0.109(9) Uani 0.62(4) 1 d D U P D 1
C239 C 1.1174(14) 0.8591(15) 0.4409(6) 0.077(6) Uani 0.56(6) 1 d D U P E 1
F175 F 1.7807(18) 0.8813(19) 0.5273(10) 0.123(9) Uani 0.60(4) 1 d D U P Q 1
F176 F 1.621(2) 0.373(3) 0.9497(14) 0.135(11) Uani 0.40(3) 1 d D U P B 1
F177 F 1.0509(17) 0.352(2) 0.7089(10) 0.119(9) Uani 0.52(3) 1 d D U P P 1
C240 C 1.1512(9) 0.6754(10) 0.3863(6) 0.094(6) Uani 1 1 d D U . . .
F1A F 0.9439(18) 1.0275(13) 0.6072(9) 0.118(8) Uani 0.62(3) 1 d D U P L 1
C241 C 1.2879(7) 0.3455(8) 0.7751(5) 0.093(6) Uani 1 1 d G U . . .
H241 H 1.311993 0.316443 0.774044 0.112 Uiso 1 1 calc R U . . .
C242 C 1.2783(8) 0.3923(9) 0.7525(5) 0.092(6) Uani 1 1 d G U . . .
H242 H 1.294956 0.400028 0.733586 0.110 Uiso 1 1 calc R U . . .
N47 N 1.2396(8) 0.4255(7) 0.7630(5) 0.088(6) Uani 1 1 d G U . . .
C243 C 1.2252(7) 0.3993(8) 0.7922(5) 0.085(6) Uani 1 1 d G U . . .
H243 H 1.199977 0.412504 0.804496 0.102 Uiso 1 1 calc R U . . .
N23 N 1.2550(8) 0.3498(7) 0.7996(4) 0.087(5) Uani 1 1 d G U . . .
C244 C 1.3590(19) 0.592(2) 0.4741(6) 0.094(7) Uani 0.35(5) 1 d D U P A 1
N45 N 1.0143(7) 0.5987(7) 0.4839(4) 0.081(5) Uani 1 1 d G U . . .
C245 C 1.0232(7) 0.6224(8) 0.4528(4) 0.085(6) Uani 1 1 d G U . . .
H245 H 1.041690 0.604451 0.437107 0.103 Uiso 1 1 calc R U . . .
N16 N 0.9998(7) 0.6776(7) 0.4494(4) 0.082(5) Uani 1 1 d G U . . .
C246 C 0.9764(7) 0.6880(7) 0.4783(5) 0.077(6) Uani 1 1 d G U . . .
H246 H 0.957949 0.721632 0.482672 0.092 Uiso 1 1 calc R U . . .
C247 C 0.9853(8) 0.6392(8) 0.4997(4) 0.075(6) Uani 1 1 d G U . . .
H247 H 0.973872 0.634528 0.520826 0.090 Uiso 1 1 calc R U . . .
C248 C 0.8987(11) 0.2662(13) 1.1482(7) 0.080(5) Uani 1 1 d D U . . .
C249 C 1.2139(10) 0.7642(11) 0.3121(6) 0.071(5) Uani 1 1 d D U . . .
C250 C 1.0732(13) -0.0524(12) 0.9046(8) 0.089(9) Uani 1 1 d . U . . .
H25A H 1.080361 -0.036801 0.926879 0.134 Uiso 1 1 calc R U . . .
H25B H 1.101915 -0.071200 0.897286 0.134 Uiso 1 1 calc R U . . .
H25C H 1.047228 -0.081241 0.904568 0.134 Uiso 1 1 calc R U . . .
C251 C 0.897(3) 0.895(2) 0.5208(11) 0.110(6) Uani 0.62(3) 1 d D U P L 1
C252 C 1.4059(13) 0.3787(15) 0.9478(8) 0.137(7) Uani 0.67(3) 1 d D U P H 1
F178 F 1.3100(9) 0.8373(14) 0.3877(6) 0.193(11) Uani 1 1 d D U . . .
C253 C 0.9143(8) 0.3359(8) 1.0339(5) 0.088(6) Uani 1 1 d D U . . .
C254 C 0.9286(12) 0.9705(14) 0.6011(9) 0.115(6) Uani 0.62(3) 1 d D U P L 1
C255 C 1.8753(11) 0.8209(14) 0.6503(7) 0.081(5) Uani 1 1 d D U . . .
C256 C 1.0927(13) 0.9490(13) 0.5159(8) 0.108(7) Uani 1 1 d D U . . .
H256 H 1.124261 0.939489 0.524838 0.130 Uiso 1 1 calc R U . . .
C257 C 1.0808(11) 0.7327(14) 0.2586(8) 0.086(9) Uani 1 1 d . U . . .
H25D H 1.108787 0.738783 0.274485 0.129 Uiso 1 1 calc R U . . .
H25E H 1.073254 0.769179 0.246543 0.129 Uiso 1 1 calc R U . . .
H25F H 1.087824 0.701756 0.243055 0.129 Uiso 1 1 calc R U . . .
C258 C 1.1489(16) 0.0625(16) 1.0129(8) 0.113(7) Uani 0.58(3) 1 d D U P F 1
F179 F 0.8845(13) 0.958(2) 0.6127(11) 0.127(9) Uani 0.62(3) 1 d D U P L 1
F180 F 1.0617(13) 0.0058(16) 0.7600(12) 0.099(8) Uani 0.50(3) 1 d D U P M 1
C259 C 1.2232(14) 0.2833(17) 0.9709(9) 0.097(6) Uani 1 1 d . U . . .
F181 F 1.1795(10) 0.6616(9) 0.4145(5) 0.135(8) Uani 1 1 d D U . . .
F182 F 1.7901(15) 0.9583(19) 0.5580(9) 0.126(10) Uani 0.60(4) 1 d D U P Q 1
C260 C 1.0595(15) 0.8560(13) 0.5371(8) 0.120(7) Uani 0.72(6) 1 d D U P C 1
F183 F 1.3682(12) 0.1917(12) 0.7428(7) 0.119(8) Uani 0.76(2) 1 d D U P T 1
F184 F 1.0855(17) -0.0723(18) 0.7319(12) 0.115(9) Uani 0.50(3) 1 d D U P M 1
F185 F 0.9587(11) 0.1554(13) 0.8512(6) 0.101(8) Uani 0.67(3) 1 d D U P H 1
C261 C 0.8112(11) 1.0965(16) 0.4842(10) 0.107(7) Uani 0.56(3) 1 d D U P I 1
F186 F 1.9279(13) 0.715(2) 0.5838(11) 0.107(9) Uani 0.56(4) 1 d D U P G 1
F187 F 0.7875(18) 1.1442(18) 0.4692(11) 0.118(10) Uani 0.56(3) 1 d D U P I 1
C262 C 1.1640(12) 0.0894(14) 0.9820(6) 0.103(6) Uani 1 1 d D U . . .
C263 C 1.0806(10) 0.9123(12) 0.2559(5) 0.079(5) Uani 1 1 d D U . . .
C264 C 1.557(6) 0.455(4) 0.9314(19) 0.122(6) Uani 0.40(3) 1 d D U P B 1
H264 H 1.562753 0.422956 0.917584 0.147 Uiso 0.40(3) 1 calc R U P B 1
C265 C 1.0438(10) 0.9540(12) 0.3031(6) 0.081(5) Uani 1 1 d D U . . .
C266 C 1.0250(10) 0.1137(12) 1.2118(6) 0.110(7) Uani 0.78(3) 1 d D U P W 1
C267 C 1.0003(14) 0.0258(15) 0.8316(9) 0.103(10) Uani 1 1 d . U . . .
H26A H 1.011096 0.066479 0.834795 0.154 Uiso 1 1 calc R U . . .
H26B H 0.965703 0.025252 0.825156 0.154 Uiso 1 1 calc R U . . .
H26C H 1.017313 0.007702 0.814137 0.154 Uiso 1 1 calc R U . . .
C268 C 1.1526(13) 0.1498(13) 0.6928(8) 0.096(6) Uani 0.55(4) 1 d D U P K 1
F188 F 0.9662(17) 1.1960(19) 0.4231(11) 0.130(10) Uani 0.56(3) 1 d D U P I 1
C269 C 1.1504(15) 0.5476(16) 0.8351(8) 0.131(7) Uani 0.50(5) 1 d D U P K 1
C270 C 1.3160(13) 0.8903(17) 0.5384(9) 0.100(10) Uani 1 1 d . U . . .
H27A H 1.311027 0.922326 0.553786 0.150 Uiso 1 1 calc R U . . .
H27B H 1.329853 0.906063 0.518949 0.150 Uiso 1 1 calc R U . . .
H27C H 1.338062 0.861411 0.549243 0.150 Uiso 1 1 calc R U . . .
F189 F 1.3586(12) 0.3617(18) 0.9403(11) 0.150(10) Uani 0.67(3) 1 d D U P H 1
F190 F 1.4260(16) 0.3765(18) 0.9179(9) 0.144(9) Uani 0.67(3) 1 d D U P H 1
C271 C 1.1501(11) 0.1530(17) 1.1400(8) 0.125(7) Uani 0.55(3) 1 d D U P E 1
C272 C 1.5739(14) 0.2718(15) 1.2460(9) 0.103(10) Uani 1 1 d . U . . .
H27D H 1.565515 0.296571 1.264306 0.154 Uiso 1 1 calc DR U . . .
H27E H 1.590241 0.295516 1.230358 0.154 Uiso 1 1 calc R U . . .
H27F H 1.595213 0.240162 1.254573 0.154 Uiso 1 1 calc R U . . .
C273 C 1.1817(13) 0.2606(15) 0.9895(7) 0.090(9) Uani 1 1 d . U . . .
H27G H 1.187894 0.269713 1.012965 0.135 Uiso 1 1 calc R U . . .
H27H H 1.178779 0.218032 0.986566 0.135 Uiso 1 1 calc R U . . .
H27I H 1.151729 0.279480 0.980707 0.135 Uiso 1 1 calc R U . . .
F191 F 1.1756(17) 0.018(2) 1.0292(9) 0.130(9) Uani 0.58(3) 1 d D U P F 1
C274 C 0.8785(14) 1.1223(15) 0.4491(8) 0.108(6) Uani 1 1 d D U . . .
H274 H 0.860020 1.155016 0.440966 0.129 Uiso 0.56(3) 1 calc R U P I 1
H27J H 0.860143 1.155374 0.441362 0.129 Uiso 0.44(3) 1 calc R U P I 2
C275 C 1.0849(12) 0.6204(18) 0.2992(10) 0.106(10) Uani 1 1 d . U . . .
H27K H 1.099736 0.636540 0.319973 0.159 Uiso 1 1 calc R U . . .
H27L H 1.105217 0.629010 0.281420 0.159 Uiso 1 1 calc R U . . .
H27M H 1.081384 0.577848 0.301347 0.159 Uiso 1 1 calc R U . . .
C276 C 1.3238(11) 0.5430(12) 0.7497(8) 0.097(6) Uani 1 1 d D U . . .
C277 C 0.8610(11) 1.0880(14) 0.4740(7) 0.100(6) Uani 1 1 d D U . . .
C278 C 1.1007(11) -0.0267(14) 0.7524(10) 0.102(6) Uani 0.50(3) 1 d D U P M 1
F192 F 0.9666(14) 0.9432(18) 0.6191(10) 0.135(9) Uani 0.62(3) 1 d D U P L 1
F193 F 0.8556(16) 0.8108(15) 0.5356(10) 0.116(9) Uani 0.62(3) 1 d D U P L 1
C279 C 1.0999(12) 0.0149(13) 0.8624(7) 0.084(8) Uani 1 1 d . U . . .
H27N H 1.088982 0.027791 0.840014 0.126 Uiso 1 1 calc R U . . .
H27O H 1.120779 -0.019464 0.861222 0.126 Uiso 1 1 calc R U . . .
H27P H 1.117809 0.046619 0.874098 0.126 Uiso 1 1 calc R U . . .
C280 C 1.1338(11) 0.7369(9) 0.3829(6) 0.069(5) Uani 1 1 d D U . . .
F194 F 1.5851(11) 0.9166(13) 0.3174(8) 0.115(8) Uani 0.69(2) 1 d D U P A 1
F195 F 1.5879(10) 0.8332(14) 0.5948(9) 0.120(9) Uani 0.72(4) 1 d D U P I 1
F196 F 1.0069(12) 0.1543(14) 1.2325(6) 0.126(9) Uani 0.78(3) 1 d D U P W 1
C281 C 1.3549(12) 0.5967(12) 0.5105(6) 0.089(5) Uani 1 1 d D U . . .
C282 C 1.1956(13) 0.0510(16) 0.9677(6) 0.104(7) Uani 1 1 d D U . . .
H282 H 1.214622 0.024042 0.980955 0.125 Uiso 1 1 calc R U . . .
C283 C 1.0099(13) 0.6054(13) 0.2678(8) 0.093(9) Uani 1 1 d . U . . .
H28A H 1.010432 0.565968 0.277378 0.139 Uiso 1 1 calc R U . . .
H28B H 1.024931 0.604523 0.246968 0.139 Uiso 1 1 calc R U . . .
H28C H 0.976617 0.618778 0.263706 0.139 Uiso 1 1 calc R U . . .
C284 C 1.3225(10) 0.7824(16) 0.5018(8) 0.086(9) Uani 1 1 d . U . . .
H28D H 1.350733 0.797010 0.515307 0.129 Uiso 1 1 calc R U . . .
H28E H 1.320430 0.801567 0.480160 0.129 Uiso 1 1 calc R U . . .
H28F H 1.325282 0.739927 0.498940 0.129 Uiso 1 1 calc R U . . .
C285 C 1.0503(11) 0.9534(13) 0.2694(6) 0.083(6) Uani 1 1 d D U . . .
H285 H 1.033922 0.981479 0.255311 0.099 Uiso 1 1 calc R U . . .
F197 F 0.5525(11) 0.3287(19) 0.8483(10) 0.148(9) Uani 0.74(3) 1 d D U P V 1
C286 C 0.7532(13) 0.3866(16) 0.9655(9) 0.136(7) Uani 0.69(4) 1 d D U P Z 1
C287 C 1.1699(13) 0.3795(16) 0.9549(9) 0.104(10) Uani 1 1 d . U . . .
H28G H 1.147247 0.351248 0.944131 0.156 Uiso 1 1 calc R U . . .
H28H H 1.173175 0.413079 0.940187 0.156 Uiso 1 1 calc R U . . .
H28I H 1.158072 0.393050 0.975478 0.156 Uiso 1 1 calc R U . . .
F198 F 0.8980(16) 1.1633(18) 0.3841(10) 0.129(9) Uani 0.56(3) 1 d D U P I 1
C288 C 1.4094(15) 0.4376(15) 0.9644(11) 0.129(7) Uani 1 1 d D U . . .
C289 C 1.2883(8) 0.2292(9) 1.2116(5) 0.095(6) Uani 1 1 d D U . . .
C290 C 1.3299(11) 0.1892(10) 0.7187(7) 0.111(6) Uani 0.76(2) 1 d D U P T 1
C291 C 1.2437(14) 0.8965(17) 0.5044(8) 0.103(10) Uani 1 1 d . U . . .
H29A H 1.212095 0.879361 0.497932 0.155 Uiso 1 1 calc R U . . .
H29B H 1.261940 0.899338 0.484976 0.155 Uiso 1 1 calc R U . . .
H29C H 1.239622 0.935710 0.513544 0.155 Uiso 1 1 calc R U . . .
C292 C 1.1288(13) 0.6012(15) 0.7831(8) 0.114(7) Uani 1 1 d D U . . .
H292 H 1.111840 0.627869 0.795797 0.137 Uiso 1 1 calc R U . . .
C293 C 1.1265(13) 0.6077(14) 0.7487(8) 0.109(6) Uani 1 1 d D U . . .
C294 C 1.577(3) 0.456(3) 0.9644(16) 0.125(6) Uani 0.40(3) 1 d D U P B 1
C295 C 1.3567(11) -0.0755(15) 0.7947(9) 0.107(7) Uani 1 1 d D U . . .
H295 H 1.381178 -0.093329 0.809050 0.129 Uiso 1 1 calc R U . . .
C296 C 1.5189(14) 0.4717(15) 0.6508(9) 0.102(10) Uani 1 1 d . U . . .
H29D H 1.528390 0.447286 0.632669 0.152 Uiso 1 1 calc R U . . .
H29E H 1.493020 0.452315 0.661335 0.152 Uiso 1 1 calc R U . . .
H29F H 1.546524 0.477501 0.667009 0.152 Uiso 1 1 calc R U . . .
C297 C 1.129(2) 0.398(3) 0.7175(15) 0.113(6) Uani 0.52(3) 1 d D U P P 1
F199 F 0.6686(15) 0.159(3) 0.9420(14) 0.141(11) Uani 0.49(3) 1 d D U P U 1
C298 C 1.1559(15) 0.5556(15) 0.7991(8) 0.124(6) Uani 1 1 d D U . . .
C299 C 0.5990(12) 0.3454(16) 0.8440(8) 0.128(7) Uani 0.74(3) 1 d D U P V 1
F200 F 0.915(2) 0.349(3) 0.8723(14) 0.141(10) Uani 0.41(3) 1 d D U P R 2
F201 F 1.2498(17) 0.3851(17) 0.6414(11) 0.125(10) Uani 0.52(3) 1 d D U P P 1
C300 C 0.9222(18) 1.111(3) 0.4354(17) 0.113(6) Uani 0.56(3) 1 d D U P I 1
C301 C 1.187(2) 0.396(2) 0.6778(19) 0.120(6) Uani 0.52(3) 1 d D U P P 1
C302 C 1.4823(13) 0.3284(15) 1.2557(8) 0.099(10) Uani 1 1 d . U . . .
H30A H 1.453502 0.352863 1.251934 0.149 Uiso 1 1 calc R U . . .
H30B H 1.510858 0.352381 1.253270 0.149 Uiso 1 1 calc DR U . . .
H30C H 1.484006 0.311963 1.277976 0.149 Uiso 1 1 calc R U . . .
F202 F 1.648(2) 0.425(3) 0.9970(15) 0.144(13) Uani 0.40(3) 1 d D U P B 1
N46 N 1.2816(9) 0.4693(9) 1.1460(5) 0.061(4) Uani 1 1 d . U . . .
F203 F 1.0628(14) 0.3593(17) 0.8616(13) 0.096(8) Uani 0.51(4) 1 d D U P L 1
F204 F 0.9655(17) 1.130(2) 0.3907(11) 0.133(9) Uani 0.56(3) 1 d D U P I 1
C303 C 1.2544(14) 0.3871(16) 0.9839(9) 0.109(10) Uani 1 1 d . U . . .
H30D H 1.240061 0.395613 1.004496 0.163 Uiso 1 1 calc R U . . .
H30E H 1.259580 0.423829 0.972283 0.163 Uiso 1 1 calc R U . . .
H30F H 1.285159 0.367047 0.988916 0.163 Uiso 1 1 calc R U . . .
F205 F 1.6596(12) 0.9075(15) 0.3438(8) 0.120(8) Uani 0.69(2) 1 d D U P A 1
C304 C 1.2311(11) 0.7706(16) 0.4980(8) 0.082(8) Uani 1 1 d . U . . .
H30G H 1.233678 0.727972 0.495595 0.123 Uiso 1 1 calc R U . . .
H30H H 1.227149 0.788785 0.476104 0.123 Uiso 1 1 calc R U . . .
H30I H 1.203165 0.779848 0.509988 0.123 Uiso 1 1 calc R U . . .
C305 C 1.0330(11) 0.1354(16) 1.1781(7) 0.098(6) Uani 1 1 d D U . . .
C306 C 1.149(3) 0.368(3) 0.692(2) 0.116(6) Uani 0.52(3) 1 d D U P P 1
H306 H 1.136701 0.330716 0.684108 0.139 Uiso 0.52(3) 1 calc R U P P 1
F206 F 1.5713(8) 0.9221(11) 0.4962(5) 0.130(7) Uani 1 1 d D U . . .
C307 C 1.4740(9) 0.7444(10) 0.6170(5) 0.057(5) Uani 1 1 d D U . . .
C308 C 0.9968(13) -0.0768(14) 0.8579(9) 0.097(9) Uani 1 1 d . U . . .
H30J H 1.023654 -0.097692 0.849297 0.145 Uiso 1 1 calc R U . . .
H30K H 0.968293 -0.080133 0.842241 0.145 Uiso 1 1 calc R U . . .
H30L H 0.990124 -0.094053 0.879083 0.145 Uiso 1 1 calc R U . . .
C309 C 0.6310(13) 0.1881(14) 0.9248(7) 0.132(8) Uani 1 1 d D U . . .
C310 C 1.2231(14) 0.3565(17) 0.6636(10) 0.129(7) Uani 0.52(3) 1 d D U P P 1
F207 F 1.4495(10) -0.0712(14) 0.7815(8) 0.176(10) Uani 1 1 d D U . . .
C311 C 1.4183(10) -0.0397(13) 0.7602(8) 0.131(7) Uani 1 1 d D U . . .
F208 F 1.4275(8) -0.0643(12) 0.7305(7) 0.142(8) Uani 1 1 d D U . . .
C312 C 1.3885(11) 0.3369(10) 1.0872(5) 0.082(5) Uani 1 1 d D U . . .
C313 C 1.3829(12) 0.3551(14) 1.0519(5) 0.098(6) Uani 0.62(2) 1 d D U P Y 1
F209 F 1.674(2) 0.641(3) 1.0259(13) 0.170(12) Uani 0.53(3) 1 d D U P J 2
F210 F 1.651(2) 0.652(3) 0.9731(14) 0.167(11) Uani 0.53(3) 1 d D U P J 2
C314 C 1.5812(15) 0.656(2) 1.0295(11) 0.157(8) Uani 1 1 d D U . . .
H314 H 1.598657 0.691022 1.035324 0.188 Uiso 1 1 calc R U . . .
C315 C 1.5383(11) 0.6414(18) 1.0436(10) 0.151(7) Uani 1 1 d D U . . .
O87 O 1.5690(12) 0.5821(15) 0.9885(8) 0.158(9) Uani 1 1 d D U . . .
C316 C 1.7336(11) 0.8869(16) 0.5729(8) 0.099(6) Uani 1 1 d D U . . .
C317 C 1.7549(11) 0.9193(15) 0.5456(7) 0.115(7) Uani 0.60(4) 1 d D U P Q 1
C318 C 1.2344(13) 1.0305(13) 0.3805(8) 0.082(5) Uani 1 1 d . U . . .
N28 N 1.2689(10) 1.0092(11) 0.3580(6) 0.077(5) Uani 1 1 d . U . . .
C319 C 1.2453(11) 0.9683(11) 0.3374(6) 0.067(5) Uani 1 1 d D U . . .
N33 N 1.2022(9) 0.9693(9) 0.3396(5) 0.062(4) Uani 1 1 d . U . . .
C320 C 1.1867(11) 1.0160(12) 0.3604(6) 0.064(5) Uani 1 1 d . U . . .
C321 C 0.9327(14) 1.156(2) 0.4101(10) 0.121(6) Uani 0.56(3) 1 d D U P I 1
C322 C 1.518(2) 0.509(2) 0.8822(11) 0.126(6) Uani 0.40(3) 1 d D U P B 1
C323 C 1.6202(11) 0.8770(12) 0.3295(6) 0.104(6) Uani 0.69(2) 1 d D U P A 1
F211 F 1.4381(9) 0.0152(12) 0.7601(8) 0.168(9) Uani 1 1 d D U . . .
C324 C 1.6483(15) 0.614(2) 0.9994(14) 0.168(9) Uani 0.53(3) 1 d D U P J 2
F212 F 1.555(2) 0.727(2) 1.0839(14) 0.168(11) Uani 0.53(3) 1 d D U P J 1
F213 F 1.507(3) 0.567(2) 0.8739(17) 0.135(11) Uani 0.40(3) 1 d D U P B 1
C325 C 1.609(2) 0.405(2) 0.9767(13) 0.130(7) Uani 0.40(3) 1 d D U P B 1
C326 C 0.8769(14) 0.8366(14) 0.5097(9) 0.111(6) Uani 0.62(3) 1 d D U P L 1
F214 F 1.666(2) 0.560(2) 0.9902(15) 0.176(11) Uani 0.53(3) 1 d D U P J 2
F215 F 1.200(2) 0.315(2) 0.6428(12) 0.149(10) Uani 0.52(3) 1 d D U P P 1
F216 F 1.5075(18) 0.4680(14) 0.8612(10) 0.125(9) Uani 0.60(3) 1 d D U P B 2
F217 F 1.5661(14) 0.534(2) 0.8714(10) 0.129(9) Uani 0.60(3) 1 d D U P B 2
F218 F 1.5567(18) 0.3432(19) 0.9878(11) 0.146(11) Uani 0.60(3) 1 d D U P B 2
C327 C 1.528(3) 0.503(3) 0.9185(9) 0.122(6) Uani 0.60(3) 1 d D U P B 2
F219 F 1.5991(19) 0.351(2) 0.9432(11) 0.151(12) Uani 0.60(3) 1 d D U P B 2
C328 C 1.550(4) 0.450(3) 0.9292(13) 0.122(6) Uani 0.60(3) 1 d D U P B 2
H328 H 1.554148 0.420477 0.913208 0.146 Uiso 0.60(3) 1 calc R U P B 2
C329 C 1.565(2) 0.438(2) 0.9624(12) 0.125(6) Uani 0.60(3) 1 d D U P B 2
F220 F 1.6257(17) 0.387(2) 0.9944(10) 0.140(10) Uani 0.60(3) 1 d D U P B 2
C330 C 1.5239(14) 0.5128(16) 0.8821(9) 0.127(6) Uani 0.60(3) 1 d D U P B 2
F221 F 1.4909(16) 0.5550(18) 0.8705(12) 0.135(9) Uani 0.60(3) 1 d D U P B 2
C331 C 1.5865(17) 0.3794(19) 0.9713(10) 0.131(7) Uani 0.60(3) 1 d D U P B 2
C332 C 1.534(2) 0.682(3) 1.0725(13) 0.157(8) Uani 0.47(3) 1 d D U P J 2
F222 F 1.517(2) 0.655(3) 1.0999(14) 0.152(12) Uani 0.47(3) 1 d D U P J 2
F223 F 1.578(2) 0.694(3) 1.0892(16) 0.168(12) Uani 0.47(3) 1 d D U P J 2
F224 F 1.644(3) 0.687(3) 0.9822(17) 0.173(14) Uani 0.47(3) 1 d D U P J 1
F225 F 1.680(2) 0.619(3) 1.0122(16) 0.169(11) Uani 0.47(3) 1 d D U P J 1
C333 C 1.6410(19) 0.628(3) 0.9892(14) 0.168(9) Uani 0.47(3) 1 d D U P J 1
F226 F 1.500(3) 0.726(3) 1.0732(16) 0.164(10) Uani 0.47(3) 1 d D U P J 2
F227 F 1.647(2) 0.591(3) 0.9627(15) 0.170(11) Uani 0.47(3) 1 d D U P J 1
F228 F 1.323(3) 0.564(3) 1.0227(8) 0.127(13) Uani 0.33(3) 1 d D U P H 2
F229 F 1.328(3) 0.6064(18) 0.9737(17) 0.117(13) Uani 0.33(3) 1 d D U P H 2
O64A O 1.4522(11) 0.4536(12) 0.9727(7) 0.125(7) Uani 1 1 d . U . . .
O73A O 1.4087(11) 0.5511(12) 0.9977(7) 0.122(7) Uani 1 1 d . U . . .
F230 F 1.2783(14) 0.536(3) 0.9829(19) 0.124(11) Uani 0.33(3) 1 d D U P H 2
C334 C 1.3261(11) 0.5527(11) 0.9895(6) 0.125(7) Uani 1 1 d D U . . .
F231 F 1.449(2) 0.344(3) 0.952(2) 0.143(11) Uani 0.33(3) 1 d D U P H 2
C335 C 1.408(2) 0.3783(18) 0.9486(15) 0.138(8) Uani 0.33(3) 1 d D U P H 2
C336 C 1.3728(12) 0.5242(14) 0.9847(10) 0.115(7) Uani 1 1 d D U . . .
F232 F 1.371(3) 0.347(4) 0.961(2) 0.147(11) Uani 0.33(3) 1 d D U P H 2
F233 F 1.396(3) 0.388(3) 0.9153(16) 0.145(11) Uani 0.33(3) 1 d D U P H 2
C337 C 1.3678(14) 0.4713(15) 0.9674(10) 0.117(7) Uani 1 1 d D U . . .
H337 H 1.337294 0.458374 0.958072 0.140 Uiso 1 1 calc R U . . .
F234 F 1.104(2) 0.329(3) 0.7588(12) 0.111(9) Uani 0.48(3) 1 d D U P P 2
F235 F 1.230(2) 0.390(2) 0.6274(12) 0.137(11) Uani 0.48(3) 1 d D U P P 2
F236 F 1.0565(16) 0.395(2) 0.7403(14) 0.116(9) Uani 0.48(3) 1 d D U P P 2
C338 C 1.0932(15) 0.361(2) 0.7303(9) 0.113(6) Uani 0.48(3) 1 d D U P P 2
F237 F 1.0695(19) 0.329(2) 0.7049(10) 0.113(10) Uani 0.48(3) 1 d D U P P 2
C339 C 1.136(2) 0.396(3) 0.7226(18) 0.113(6) Uani 0.48(3) 1 d D U P P 2
F238 F 1.1704(19) 0.336(2) 0.6353(13) 0.148(12) Uani 0.48(3) 1 d D U P P 2
C340 C 1.197(3) 0.394(3) 0.6846(15) 0.120(6) Uani 0.48(3) 1 d D U P P 2
C341 C 1.158(3) 0.366(4) 0.698(2) 0.115(6) Uani 0.48(3) 1 d D U P P 2
H341 H 1.146977 0.328513 0.690074 0.138 Uiso 0.48(3) 1 calc R U P P 2
C342 C 1.2080(16) 0.3648(18) 0.6530(10) 0.129(7) Uani 0.48(3) 1 d D U P P 2
F239 F 1.239(2) 0.318(2) 0.6604(14) 0.148(10) Uani 0.48(3) 1 d D U P P 2
C343 C 0.922(4) 0.962(3) 0.5584(13) 0.108(6) Uani 0.38(3) 1 d D U P L 2
C344 C 0.906(6) 0.906(4) 0.5483(17) 0.108(6) Uani 0.38(3) 1 d D U P L 2
H344 H 0.896751 0.878637 0.564200 0.129 Uiso 0.38(3) 1 calc R U P L 2
F240 F 0.837(3) 0.857(3) 0.4777(17) 0.121(11) Uani 0.38(3) 1 d D U P L 2
F241 F 0.858(3) 0.798(2) 0.5212(15) 0.115(9) Uani 0.38(3) 1 d D U P L 2
F242 F 0.911(3) 1.0270(19) 0.6025(14) 0.113(10) Uani 0.38(3) 1 d D U P L 2
C345 C 0.903(4) 0.891(4) 0.5148(17) 0.110(6) Uani 0.38(3) 1 d D U P L 2
C346 C 0.9235(19) 0.9697(18) 0.5951(12) 0.115(6) Uani 0.38(3) 1 d D U P L 2
F243 F 0.892(2) 0.932(3) 0.6093(17) 0.124(11) Uani 0.38(3) 1 d D U P L 2
F244 F 0.9706(19) 0.971(3) 0.6088(16) 0.127(10) Uani 0.38(3) 1 d D U P L 2
F245 F 0.904(2) 0.806(2) 0.4831(17) 0.114(10) Uani 0.38(3) 1 d D U P L 2
C347 C 0.874(2) 0.840(2) 0.5005(13) 0.112(6) Uani 0.38(3) 1 d D U P L 2
F246 F 0.8900(19) 0.304(2) 1.2043(7) 0.114(10) Uani 0.54(4) 1 d D U P O 2
F247 F 0.8812(19) 0.3640(12) 1.1684(14) 0.122(10) Uani 0.54(4) 1 d D U P O 2
F248 F 0.8248(9) 0.3002(19) 1.1693(12) 0.107(9) Uani 0.54(4) 1 d D U P O 2
F249 F 0.8025(10) 0.170(2) 1.0881(12) 0.104(10) Uani 0.59(7) 1 d D U P C 2
F250 F 0.8579(18) 0.175(3) 1.0499(7) 0.106(10) Uani 0.59(7) 1 d D U P C 2
F251 F 0.852(2) 0.0982(10) 1.0806(15) 0.104(9) Uani 0.59(7) 1 d D U P C 2
F252 F 1.034(3) 0.062(4) 1.2200(19) 0.115(10) Uani 0.22(3) 1 d D U P W 2
C348 C 1.005(2) 0.098(3) 1.1993(15) 0.108(7) Uani 0.22(3) 1 d D U P W 2
F253 F 0.976(3) 0.125(4) 1.2209(19) 0.113(10) Uani 0.22(3) 1 d D U P W 2
F254 F 0.976(3) 0.054(3) 1.184(2) 0.121(13) Uani 0.22(3) 1 d D U P W 2
F255 F 1.129(2) 0.055(3) 1.0278(11) 0.115(9) Uani 0.42(3) 1 d D U P F 2
F256 F 1.203(2) 0.051(3) 1.0355(10) 0.122(11) Uani 0.42(3) 1 d D U P F 2
C349 C 1.1689(19) 0.086(2) 1.0188(7) 0.113(7) Uani 0.42(3) 1 d D U P F 2
F257 F 1.169(2) 0.138(2) 1.0362(12) 0.113(12) Uani 0.42(3) 1 d D U P F 2
F258 F 1.196(3) -0.023(3) 0.8895(13) 0.109(12) Uani 0.38(4) 1 d D U P D 2
C350 C 1.219(2) -0.0005(17) 0.9184(11) 0.108(8) Uani 0.38(4) 1 d D U P D 2
F259 F 1.264(2) 0.011(3) 0.9077(16) 0.113(10) Uani 0.38(4) 1 d D U P D 2
F260 F 1.228(3) -0.048(2) 0.9393(14) 0.112(11) Uani 0.38(4) 1 d D U P D 2
F261 F 1.047(2) 0.284(2) 0.9931(7) 0.102(10) Uani 0.42(3) 1 d D U P M 2
F262 F 1.050(2) 0.3520(16) 0.9567(14) 0.108(10) Uani 0.42(3) 1 d D U P M 2
F263 F 0.9798(11) 0.302(3) 0.9654(15) 0.107(11) Uani 0.42(3) 1 d D U P M 2
F264 F 0.985(2) 0.264(2) 0.8400(13) 0.100(10) Uani 0.33(3) 1 d D U P H 2
F265 F 0.9318(19) 0.212(4) 0.8585(19) 0.102(11) Uani 0.33(3) 1 d D U P H 2
F266 F 0.992(2) 0.180(3) 0.8285(12) 0.096(10) Uani 0.33(3) 1 d D U P H 2
C351 C 1.1017(9) 0.6620(10) 0.7354(7) 0.124(7) Uani 1 1 d D U . . .
F267 F 1.1836(19) 0.594(2) 0.8513(10) 0.136(11) Uani 0.50(5) 1 d D U P K 2
F268 F 1.1061(16) 0.567(3) 0.8442(12) 0.134(11) Uani 0.50(5) 1 d D U P K 2
C352 C 1.1520(15) 0.5540(15) 0.8356(8) 0.131(7) Uani 0.50(5) 1 d D U P K 2
F269 F 1.165(2) 0.4983(18) 0.8465(11) 0.131(10) Uani 0.50(5) 1 d D U P K 2
F270 F 1.292(3) 0.227(3) 0.697(2) 0.115(10) Uani 0.24(2) 1 d D U P T 2
C353 C 1.327(2) 0.1914(13) 0.7134(15) 0.110(7) Uani 0.24(2) 1 d D U P T 2
F271 F 1.331(4) 0.212(3) 0.7455(16) 0.113(10) Uani 0.24(2) 1 d D U P T 2
F272 F 1.370(3) 0.209(3) 0.703(2) 0.113(10) Uani 0.24(2) 1 d D U P T 2
C354 C 1.3740(12) 0.5825(13) 0.4783(7) 0.093(6) Uani 0.65(5) 1 d D U P A 2
F273 F 1.3530(16) 0.5348(14) 0.4617(7) 0.101(8) Uani 0.65(5) 1 d D U P A 2
F274 F 1.3618(15) 0.6270(16) 0.4560(6) 0.095(8) Uani 0.65(5) 1 d D U P A 2
F275 F 1.4228(13) 0.5727(16) 0.4800(10) 0.103(9) Uani 0.65(5) 1 d D U P A 2
F276 F 0.7844(19) 1.121(2) 0.4683(13) 0.108(10) Uani 0.44(3) 1 d D U P I 2
F277 F 0.836(2) 1.156(2) 0.5135(12) 0.112(12) Uani 0.44(3) 1 d D U P I 2
C355 C 0.8209(12) 1.110(2) 0.4929(11) 0.106(7) Uani 0.44(3) 1 d D U P I 2
F278 F 0.7940(19) 1.064(2) 0.5042(13) 0.113(10) Uani 0.44(3) 1 d D U P I 2
F279 F 0.902(2) 1.194(2) 0.4006(13) 0.131(10) Uani 0.44(3) 1 d D U P I 2
F280 F 0.943(2) 1.108(2) 0.3769(13) 0.135(10) Uani 0.44(3) 1 d D U P I 2
C357 C 0.923(3) 1.111(3) 0.4344(18) 0.113(6) Uani 0.44(3) 1 d D U P I 2
F281 F 0.969(2) 1.174(2) 0.4059(14) 0.128(10) Uani 0.44(3) 1 d D U P I 2
C358 C 0.9265(19) 1.1415(19) 0.4022(13) 0.121(6) Uani 0.44(3) 1 d D U P I 2
F282 F 1.1660(14) 1.007(2) 0.4909(17) 0.121(9) Uani 0.46(5) 1 d D U P N 2
F283 F 1.118(2) 1.059(2) 0.4556(9) 0.111(10) Uani 0.46(5) 1 d D U P N 2
F284 F 1.131(2) 1.085(2) 0.5076(13) 0.113(9) Uani 0.46(5) 1 d D U P N 2
C359 C 1.1222(12) 1.0366(14) 0.4874(9) 0.108(6) Uani 0.46(5) 1 d D U P N 2
F285 F 1.042(4) 0.810(3) 0.526(2) 0.121(10) Uani 0.28(6) 1 d D U P C 2
F286 F 1.119(2) 0.844(4) 0.536(2) 0.116(12) Uani 0.28(6) 1 d D U P C 2
C360 C 1.070(2) 0.858(2) 0.5359(14) 0.119(7) Uani 0.28(6) 1 d D U P C 2
F287 F 1.064(4) 0.860(3) 0.5693(15) 0.126(10) Uani 0.28(6) 1 d D U P C 2
C361 C 1.020(2) 1.0064(17) 0.3161(11) 0.089(7) Uani 0.34(4) 1 d D U P F 2
F288 F 1.012(3) 1.055(2) 0.2956(14) 0.099(11) Uani 0.34(4) 1 d D U P F 2
F289 F 0.9746(19) 0.989(3) 0.3238(17) 0.088(9) Uani 0.34(4) 1 d D U P F 2
F290 F 1.036(3) 1.025(3) 0.3474(12) 0.093(12) Uani 0.34(4) 1 d D U P F 2
F291 F 1.5008(16) 0.603(2) 0.2802(11) 0.116(9) Uani 0.52(4) 1 d D U P G 2
F292 F 1.5340(18) 0.694(2) 0.2738(10) 0.113(9) Uani 0.52(4) 1 d D U P G 2
C362 C 1.5231(14) 0.6510(17) 0.2957(10) 0.111(7) Uani 0.52(4) 1 d D U P G 2
F293 F 1.5621(16) 0.621(2) 0.3107(13) 0.122(11) Uani 0.52(4) 1 d D U P G 2
F294 F 1.3413(11) 0.6883(15) 0.3644(9) 0.108(8) Uani 0.66(2) 1 d D U P X 2
C363 C 1.3736(11) 0.660(2) 0.3559(15) 0.104(6) Uani 0.34(2) 1 d D U P X 1
F295 F 1.3373(18) 0.687(3) 0.3358(15) 0.113(9) Uani 0.34(2) 1 d D U P X 1
F296 F 1.3555(10) 0.6194(13) 0.3317(7) 0.103(7) Uani 0.66(2) 1 d D U P X 2
F297 F 1.627(3) 0.923(2) 0.3377(16) 0.112(10) Uani 0.31(2) 1 d D U P A 2
F298 F 1.668(2) 0.854(3) 0.3202(15) 0.107(9) Uani 0.31(2) 1 d D U P A 2
F299 F 1.591(2) 0.864(3) 0.2958(12) 0.116(10) Uani 0.31(2) 1 d D U P A 2
C364 C 1.6209(18) 0.8671(19) 0.3248(10) 0.104(7) Uani 0.31(2) 1 d D U P A 2
F300 F 1.7060(14) 0.751(2) 0.4150(11) 0.128(10) Uani 0.56(4) 1 d D U P J 2
C365 C 1.6608(14) 0.7264(17) 0.4155(9) 0.109(7) Uani 0.56(4) 1 d D U P J 2
F301 F 1.6639(19) 0.6657(18) 0.4142(11) 0.124(9) Uani 0.56(4) 1 d D U P J 2
F302 F 1.6507(16) 0.728(2) 0.4482(9) 0.109(9) Uani 0.56(4) 1 d D U P J 2
F303 F 1.905(2) 0.654(2) 0.6069(12) 0.099(10) Uani 0.44(4) 1 d D U P G 2
F304 F 1.9548(17) 0.820(3) 0.6742(13) 0.098(10) Uani 0.44(4) 1 d D U P G 2
F305 F 1.9222(19) 0.716(3) 0.5687(12) 0.099(10) Uani 0.44(4) 1 d D U P G 2
C366 C 1.864(2) 0.739(3) 0.6101(18) 0.084(5) Uani 0.44(4) 1 d D U P G 2
F306 F 1.899(2) 0.840(3) 0.7067(15) 0.088(10) Uani 0.44(4) 1 d D U P G 2
C367 C 1.897(3) 0.780(3) 0.6248(16) 0.083(6) Uani 0.44(4) 1 d D U P G 2
H367 H 1.929236 0.782744 0.619645 0.100 Uiso 0.44(4) 1 calc R U P G 2
C368 C 1.9122(18) 0.850(2) 0.6752(12) 0.088(6) Uani 0.44(4) 1 d D U P G 2
C369 C 1.8855(16) 0.6984(19) 0.5870(10) 0.090(6) Uani 0.44(4) 1 d D U P G 2
F307 F 1.916(2) 0.911(2) 0.6731(15) 0.097(9) Uani 0.44(4) 1 d D U P G 2
F308 F 1.8497(16) 0.671(2) 0.5670(12) 0.094(9) Uani 0.44(4) 1 d D U P G 2
C371 C 1.1453(11) 0.135(2) 1.1358(8) 0.126(7) Uani 0.45(3) 1 d D U P E 2
F309 F 1.1732(15) 0.181(3) 1.1256(15) 0.132(10) Uani 0.45(3) 1 d D U P E 2
F310 F 1.1474(17) 0.090(3) 1.1132(11) 0.133(12) Uani 0.45(3) 1 d D U P E 2
F311 F 1.588(3) 0.835(3) 0.618(2) 0.121(11) Uani 0.28(4) 1 d D U P I 2
F312 F 1.608(3) 0.923(3) 0.6314(15) 0.116(13) Uani 0.28(4) 1 d D U P I 2
F313 F 1.579(3) 0.904(3) 0.5823(17) 0.114(12) Uani 0.28(4) 1 d D U P I 2
F314 F 1.752(3) 0.871(2) 0.5195(11) 0.120(10) Uani 0.40(4) 1 d D U P Q 2
F315 F 1.728(2) 0.961(2) 0.5316(14) 0.114(11) Uani 0.40(4) 1 d D U P Q 2
C372 C 1.7552(14) 0.9135(18) 0.5440(9) 0.115(7) Uani 0.40(4) 1 d D U P Q 2
F316 F 1.8036(15) 0.925(3) 0.5513(14) 0.126(10) Uani 0.40(4) 1 d D U P Q 2
F317 F 0.887(2) 0.434(2) 0.8717(14) 0.143(13) Uani 0.41(3) 1 d D U P R 2
F318 F 0.9002(17) 0.4202(17) 0.9183(12) 0.135(10) Uani 0.59(3) 1 d D U P R 1
F319 F 0.8990(17) 0.387(2) 0.8672(10) 0.138(10) Uani 0.59(3) 1 d D U P R 1
C373 C 0.8917(13) 0.3702(17) 0.8992(9) 0.130(7) Uani 0.59(3) 1 d D U P R 1
F320 F 1.151(2) 0.144(2) 0.6616(11) 0.107(9) Uani 0.45(4) 1 d D U P K 2
F321 F 1.1025(14) 0.175(2) 0.6983(14) 0.100(10) Uani 0.45(4) 1 d D U P K 2
C374 C 1.1471(15) 0.1510(15) 0.6950(11) 0.096(6) Uani 0.45(4) 1 d D U P K 2
F322 F 1.1780(18) 0.196(2) 0.7048(13) 0.092(10) Uani 0.45(4) 1 d D U P K 2
F323 F 1.1073(16) -0.0817(13) 0.7480(12) 0.097(8) Uani 0.50(3) 1 d D U P M 2
F324 F 1.0973(16) -0.023(2) 0.7880(9) 0.115(9) Uani 0.50(3) 1 d D U P M 2
C375 C 1.0999(12) -0.0231(13) 0.7543(10) 0.102(6) Uani 0.50(3) 1 d D U P M 2
F325 F 1.0545(13) -0.0123(19) 0.7396(12) 0.113(9) Uani 0.50(3) 1 d D U P M 2
F326 F 1.3414(19) 0.341(3) 1.0347(11) 0.113(9) Uani 0.38(2) 1 d D U P Y 2
C376 C 1.3834(16) 0.3590(19) 1.0524(7) 0.098(6) Uani 0.38(2) 1 d D U P Y 2
F327 F 1.383(2) 0.4190(18) 1.0475(11) 0.112(9) Uani 0.38(2) 1 d D U P Y 2
F328 F 1.4218(18) 0.341(3) 1.0355(11) 0.107(9) Uani 0.38(2) 1 d D U P Y 2
F329 F 1.138(2) 0.099(2) 0.8037(16) 0.076(10) Uani 0.31(4) 1 d D U P D 2
C377 C 1.1225(19) 0.1566(19) 0.8006(8) 0.079(6) Uani 0.31(4) 1 d D U P D 2
F330 F 1.078(2) 0.156(3) 0.7832(14) 0.090(9) Uani 0.31(4) 1 d D U P D 2
F331 F 1.155(3) 0.184(2) 0.7815(13) 0.084(9) Uani 0.31(4) 1 d D U P D 2
F332 F 1.1478(15) 0.377(2) 0.8697(12) 0.095(9) Uani 0.49(4) 1 d D U P L 2
F333 F 1.094(2) 0.3672(17) 0.8300(9) 0.101(9) Uani 0.49(4) 1 d D U P L 2
F334 F 1.0697(15) 0.3649(16) 0.8795(12) 0.086(9) Uani 0.49(4) 1 d D U P L 2
C378 C 1.1062(14) 0.3456(10) 0.8614(9) 0.090(6) Uani 0.49(4) 1 d D U P L 2
F335 F 1.3353(15) -0.146(2) 0.8464(12) 0.118(10) Uani 0.61(8) 1 d D U P B 2
C379 C 1.2970(13) -0.1238(18) 0.8262(10) 0.111(7) Uani 0.61(8) 1 d D U P B 2
F336 F 1.261(2) -0.1047(19) 0.8447(10) 0.104(9) Uani 0.61(8) 1 d D U P B 2
F337 F 1.271(2) -0.1708(17) 0.8117(12) 0.103(9) Uani 0.61(8) 1 d D U P B 2
F338 F 0.634(2) 0.1282(15) 0.9210(14) 0.141(11) Uani 0.51(3) 1 d D U P U 2
F339 F 0.649(2) 0.192(3) 0.9574(9) 0.137(11) Uani 0.51(3) 1 d D U P U 2
F340 F 0.5909(17) 0.211(3) 0.9376(14) 0.141(13) Uani 0.51(3) 1 d D U P U 2
F341 F 0.577(3) 0.300(4) 0.8179(18) 0.134(10) Uani 0.26(3) 1 d D U P V 2
C380 C 0.5970(19) 0.339(3) 0.8415(14) 0.127(7) Uani 0.26(3) 1 d D U P V 2
F342 F 0.612(3) 0.390(3) 0.827(2) 0.135(10) Uani 0.26(3) 1 d D U P V 2
F343 F 0.562(3) 0.359(4) 0.861(2) 0.137(11) Uani 0.26(3) 1 d D U P V 2
F344 F 0.752(4) 0.437(3) 0.9672(19) 0.138(11) Uani 0.31(4) 1 d D U P Z 2
F345 F 0.712(2) 0.355(4) 0.974(2) 0.138(12) Uani 0.31(4) 1 d D U P Z 2
F346 F 0.794(3) 0.368(4) 0.9945(15) 0.137(11) Uani 0.31(4) 1 d D U P Z 2
C381 C 0.758(2) 0.376(3) 0.9693(10) 0.134(7) Uani 0.31(4) 1 d D U P Z 2
F347 F 1.094(3) 0.872(3) 0.2058(14) 0.088(10) Uani 0.33(4) 1 d D U P S 2
F348 F 1.059(2) 0.958(3) 0.2058(13) 0.104(10) Uani 0.33(4) 1 d D U P S 2
F349 F 1.138(2) 0.957(3) 0.2214(14) 0.093(12) Uani 0.33(4) 1 d D U P S 2
C382 C 1.0954(18) 0.926(2) 0.2222(8) 0.089(7) Uani 0.33(4) 1 d D U P S 2
F350 F 1.1601(17) 0.892(2) 0.4427(13) 0.072(9) Uani 0.44(6) 1 d D U P E 2
F351 F 1.0827(19) 0.900(3) 0.4401(11) 0.088(10) Uani 0.44(6) 1 d D U P E 2
C383 C 1.1186(16) 0.8584(18) 0.4411(6) 0.077(6) Uani 0.44(6) 1 d D U P E 2
F352 F 1.116(2) 0.832(2) 0.4714(10) 0.074(9) Uani 0.44(6) 1 d D U P E 2
C384 C 1.5963(14) 0.6158(18) 1.0061(11) 0.163(8) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Gd1 O11 129.6(6) . . ?
O6 Gd1 O26 127.4(7) . . ?
O9 Gd1 O6 73.3(7) . . ?
O9 Gd1 O11 132.0(7) . . ?
O9 Gd1 O12 149.3(6) . . ?
O9 Gd1 O21 71.9(7) . . ?
O9 Gd1 O26 129.2(7) . . ?
O11 Gd1 O26 74.9(7) . . ?
O12 Gd1 O6 76.0(6) . . ?
O12 Gd1 O11 70.9(6) . . ?
O12 Gd1 O26 70.8(6) . . ?
O21 Gd1 O6 75.3(6) . . ?
O21 Gd1 O11 146.1(6) . . ?
O21 Gd1 O12 99.2(6) . . ?
O21 Gd1 O26 71.3(7) . . ?
O29 Gd1 O6 154.9(6) . . ?
O29 Gd1 O9 81.6(6) . . ?
O29 Gd1 O11 68.7(6) . . ?
O29 Gd1 O12 129.0(6) . . ?
O29 Gd1 O21 97.3(6) . . ?
O29 Gd1 O26 69.7(6) . . ?
O54 Gd1 O6 73.5(7) . . ?
O54 Gd1 O9 79.5(7) . . ?
O54 Gd1 O11 71.5(6) . . ?
O54 Gd1 O12 93.0(6) . . ?
O54 Gd1 O21 142.4(6) . . ?
O54 Gd1 O26 145.9(7) . . ?
O54 Gd1 O29 102.2(6) . . ?
O2 Gd2 O10 143.6(6) . . ?
O2 Gd2 O44 70.8(6) . . ?
O10 Gd2 O44 73.0(6) . . ?
O23 Gd2 O2 98.6(6) . . ?
O23 Gd2 O10 72.4(6) . . ?
O23 Gd2 O44 71.1(6) . . ?
O37 Gd2 O2 73.7(7) . . ?
O37 Gd2 O10 131.4(6) . . ?
O37 Gd2 O23 148.2(6) . . ?
O37 Gd2 O38 74.0(6) . . ?
O37 Gd2 O42 78.7(6) . . ?
O37 Gd2 O44 130.6(7) . . ?
O38 Gd2 O2 76.4(6) . . ?
O38 Gd2 O10 130.6(6) . . ?
O38 Gd2 O23 74.2(6) . . ?
O38 Gd2 O44 127.0(6) . . ?
O42 Gd2 O2 93.3(6) . . ?
O42 Gd2 O10 71.4(6) . . ?
O42 Gd2 O23 133.0(6) . . ?
O42 Gd2 O38 152.6(6) . . ?
O42 Gd2 O44 70.4(6) . . ?
O59 Gd2 O2 144.1(7) . . ?
O59 Gd2 O10 72.3(7) . . ?
O59 Gd2 O23 93.9(6) . . ?
O59 Gd2 O37 78.0(7) . . ?
O59 Gd2 O38 75.0(7) . . ?
O59 Gd2 O42 102.4(6) . . ?
O59 Gd2 O44 145.0(7) . . ?
O4 Gd3 O5 73.0(6) . . ?
O4 Gd3 O15 145.6(6) . . ?
O4 Gd3 O16 73.0(6) . . ?
O4 Gd3 O55 132.7(6) . . ?
O4 Gd3 O62 132.8(6) . . ?
O5 Gd3 O15 101.6(6) . . ?
O5 Gd3 O55 74.7(6) . . ?
O5 Gd3 O62 146.7(6) . . ?
O13 Gd3 O4 74.8(6) . . ?
O13 Gd3 O5 74.0(6) . . ?
O13 Gd3 O15 71.2(6) . . ?
O13 Gd3 O16 72.2(6) . . ?
O13 Gd3 O55 126.9(7) . . ?
O13 Gd3 O62 127.3(6) . . ?
O15 Gd3 O62 68.9(6) . . ?
O16 Gd3 O5 136.9(6) . . ?
O16 Gd3 O15 92.0(6) . . ?
O16 Gd3 O55 148.2(6) . . ?
O16 Gd3 O62 76.3(6) . . ?
O40 Gd3 O4 74.1(7) . . ?
O40 Gd3 O5 94.8(6) . . ?
O40 Gd3 O13 148.8(6) . . ?
O40 Gd3 O15 140.0(6) . . ?
O40 Gd3 O16 100.4(6) . . ?
O40 Gd3 O55 75.2(7) . . ?
O40 Gd3 O62 77.4(7) . . ?
O55 Gd3 O15 74.5(6) . . ?
O55 Gd3 O62 72.0(6) . . ?
O3 Gd4 O8 69.2(7) . . ?
O3 Gd4 O14 141.8(6) . . ?
O3 Gd4 N13 76.5(7) . . ?
O3 Gd4 N1A 68.9(6) . . ?
O8 Gd4 N13 81.0(7) . . ?
O8 Gd4 N1A 108.6(7) . . ?
O14 Gd4 O8 140.8(7) . . ?
O14 Gd4 N13 122.3(7) . . ?
O14 Gd4 N1A 77.0(6) . . ?
O20 Gd4 O3 116.5(7) . . ?
O20 Gd4 O8 74.5(7) . . ?
O20 Gd4 O14 69.2(7) . . ?
O20 Gd4 N13 144.7(7) . . ?
O20 Gd4 N1A 76.2(6) . . ?
O32 Gd4 O3 142.1(6) . . ?
O32 Gd4 O8 80.2(8) . . ?
O32 Gd4 O14 75.9(6) . . ?
O32 Gd4 O20 73.9(7) . . ?
O32 Gd4 O36 111.4(7) . . ?
O32 Gd4 N13 77.1(8) . . ?
O32 Gd4 N1A 145.1(6) . . ?
O36 Gd4 O3 86.4(6) . . ?
O36 Gd4 O8 148.3(7) . . ?
O36 Gd4 O14 70.5(6) . . ?
O36 Gd4 O20 136.3(6) . . ?
O36 Gd4 N13 73.6(6) . . ?
O36 Gd4 N1A 79.2(6) . . ?
N13 Gd4 N1A 136.8(7) . . ?
O7 Gd5 O27 72.4(6) . . ?
O7 Gd5 O47 74.7(7) . . ?
O7 Gd5 O48 145.8(7) . . ?
O17 Gd5 O7 97.7(6) . . ?
O17 Gd5 O27 71.9(7) . . ?
O17 Gd5 O47 73.5(8) . . ?
O17 Gd5 O48 68.2(7) . . ?
O27 Gd5 O47 127.6(7) . . ?
O27 Gd5 O48 126.7(7) . . ?
O30 Gd5 O7 135.5(7) . . ?
O30 Gd5 O17 93.9(7) . . ?
O30 Gd5 O27 70.9(6) . . ?
O30 Gd5 O34 71.9(7) . . ?
O30 Gd5 O47 149.4(7) . . ?
O30 Gd5 O48 78.0(7) . . ?
O30 Gd5 O65 102.8(7) . . ?
O34 Gd5 O7 74.8(6) . . ?
O34 Gd5 O17 146.2(8) . . ?
O34 Gd5 O27 74.4(7) . . ?
O34 Gd5 O47 132.6(7) . . ?
O34 Gd5 O48 133.9(7) . . ?
O47 Gd5 O48 71.4(7) . . ?
O65 Gd5 O7 96.4(6) . . ?
O65 Gd5 O17 138.2(7) . . ?
O65 Gd5 O27 149.8(7) . . ?
O65 Gd5 O34 75.6(8) . . ?
O65 Gd5 O47 72.7(8) . . ?
O65 Gd5 O48 78.2(7) . . ?
O1 Gd6 N6 78.4(7) . . ?
O1 Gd6 N11 111.0(7) . . ?
O19 Gd6 O1 145.8(8) . . ?
O19 Gd6 N6 115.7(6) . . ?
O19 Gd6 N11 80.2(6) . . ?
O22 Gd6 O1 142.2(7) . . ?
O22 Gd6 O19 71.0(7) . . ?
O22 Gd6 O25 80.4(6) . . ?
O22 Gd6 O46 136.5(6) . . ?
O22 Gd6 N6 73.8(5) . . ?
O22 Gd6 N11 75.7(6) . . ?
O25 Gd6 O1 68.8(7) . . ?
O25 Gd6 O19 142.3(6) . . ?
O25 Gd6 N6 77.4(6) . . ?
O25 Gd6 N11 69.1(6) . . ?
O41 Gd6 O1 80.2(7) . . ?
O41 Gd6 O19 73.9(7) . . ?
O41 Gd6 O22 116.6(7) . . ?
O41 Gd6 O25 142.7(7) . . ?
O41 Gd6 O46 72.2(7) . . ?
O41 Gd6 N6 76.4(6) . . ?
O41 Gd6 N11 144.7(6) . . ?
O46 Gd6 O1 79.6(7) . . ?
O46 Gd6 O19 71.5(7) . . ?
O46 Gd6 O25 119.6(7) . . ?
O46 Gd6 N6 144.2(6) . . ?
O46 Gd6 N11 77.0(6) . . ?
N6 Gd6 N11 137.7(6) . . ?
O24 Gd7 O1A 68.8(7) . . ?
O24 Gd7 N29 69.9(6) . . ?
O43 Gd7 O24 76.9(6) . . ?
O43 Gd7 O1A 139.5(7) . . ?
O43 Gd7 N29 75.9(6) . . ?
O43 Gd7 N41 72(8) . 2_857 ?
O43 Gd7 O79 140.3(7) . . ?
O1A Gd7 N29 110.1(7) . . ?
O68 Gd7 O24 135.7(6) . . ?
O68 Gd7 O43 130.4(7) . . ?
O68 Gd7 O1A 70.0(7) . . ?
O68 Gd7 N29 141.4(6) . . ?
O68 Gd7 N41 81(8) . 2_857 ?
O68 Gd7 O76 81.6(7) . . ?
O68 Gd7 O79 73.4(8) . . ?
N41 Gd7 O24 77(9) 2_857 . ?
N41 Gd7 O1A 79(9) 2_857 . ?
N41 Gd7 N29 138(8) 2_857 . ?
O76 Gd7 O24 142.5(6) . . ?
O76 Gd7 O43 73.2(7) . . ?
O76 Gd7 O1A 146.3(7) . . ?
O76 Gd7 N29 81.2(6) . . ?
O76 Gd7 N41 114(10) . 2_857 ?
O76 Gd7 O79 81.7(7) . . ?
O79 Gd7 O24 108.8(7) . . ?
O79 Gd7 O1A 73.3(7) . . ?
O79 Gd7 N29 70.2(6) . . ?
O79 Gd7 N41 147(8) . 2_857 ?
O28 Gd8 O39 87.0(7) . . ?
O28 Gd8 O66 140.3(8) . . ?
O28 Gd8 O69 144.7(7) . . ?
O28 Gd8 N19 78.0(7) . . ?
O28 Gd8 N37 71.4(7) . 2_746 ?
O39 Gd8 O69 69.1(8) . . ?
O39 Gd8 N19 70.7(6) . . ?
O66 Gd8 O39 106.7(8) . . ?
O66 Gd8 O69 73.5(8) . . ?
O66 Gd8 N19 72.2(7) . . ?
O66 Gd8 N37 147.2(7) . 2_746 ?
O69 Gd8 N19 115.3(7) . . ?
O71 Gd8 O28 121.6(9) . . ?
O71 Gd8 O39 136.1(8) . . ?
O71 Gd8 O66 73.5(9) . . ?
O71 Gd8 O69 69.1(9) . . ?
O71 Gd8 N19 141.9(7) . . ?
O71 Gd8 O88 78.8(9) . . ?
O71 Gd8 N37 81.5(8) . 2_746 ?
O88 Gd8 O28 72.6(9) . . ?
O88 Gd8 O39 144.9(8) . . ?
O88 Gd8 O66 75.6(9) . . ?
O88 Gd8 O69 140.4(9) . . ?
O88 Gd8 N19 77.1(8) . . ?
O88 Gd8 N37 120.3(8) . 2_746 ?
N37 Gd8 O39 77.2(7) 2_746 . ?
N37 Gd8 O69 78.0(7) 2_746 . ?
N37 Gd8 N19 136.3(6) 2_746 . ?
O18 Gd9 O53 131.0(7) . . ?
O18 Gd9 N42 71.7(6) . 1_545 ?
O18 Gd9 N22 151.4(6) . . ?
O33 Gd9 O18 75.8(8) . . ?
O33 Gd9 O45 134.0(7) . . ?
O33 Gd9 O53 126.9(9) . . ?
O33 Gd9 N42 146.2(7) . 1_545 ?
O33 Gd9 N22 76.3(7) . . ?
O45 Gd9 O18 116.2(8) . . ?
O45 Gd9 O53 80.5(8) . . ?
O45 Gd9 N42 71.1(6) . 1_545 ?
O45 Gd9 N22 79.8(7) . . ?
O53 Gd9 N42 71.8(8) . 1_545 ?
O53 Gd9 N22 72.6(7) . . ?
O61 Gd9 O18 80.8(9) . . ?
O61 Gd9 O33 77.7(8) . . ?
O61 Gd9 O45 145.3(7) . . ?
O61 Gd9 O53 66.5(8) . . ?
O61 Gd9 N42 88.1(8) . 1_545 ?
O61 Gd9 N22 99.3(8) . . ?
O63 Gd9 O18 76.3(7) . . ?
O63 Gd9 O33 70.5(8) . . ?
O63 Gd9 O45 70.2(8) . . ?
O63 Gd9 O53 147.6(8) . . ?
O63 Gd9 O61 144.4(8) . . ?
O63 Gd9 N42 109.7(7) . 1_545 ?
O63 Gd9 N22 88.5(7) . . ?
N22 Gd9 N42 136.8(6) . 1_545 ?
N21 Gd10 N24 137.7(6) 2_857 . ?
N21 Gd10 O64A 118.4(9) 2_857 . ?
O75 Gd10 N21 76.0(8) . 2_857 ?
O75 Gd10 O78 140.2(9) . . ?
O75 Gd10 O85 120.8(10) . . ?
O75 Gd10 N24 70.3(8) . . ?
O75 Gd10 O87 74.4(10) . . ?
O75 Gd10 O64A 143.8(9) . . ?
O75 Gd10 O73A 85.9(10) . . ?
O78 Gd10 N21 75.7(8) . 2_857 ?
O78 Gd10 O85 74.0(9) . . ?
O78 Gd10 N24 145.7(8) . . ?
O78 Gd10 O64A 75.3(10) . . ?
O78 Gd10 O73A 110.5(10) . . ?
O85 Gd10 N21 146.3(8) . 2_857 ?
O85 Gd10 N24 75.1(8) . . ?
O85 Gd10 O64A 67.1(10) . . ?
O85 Gd10 O73A 134.1(10) . . ?
O87 Gd10 N21 90.3(10) . 2_857 ?
O87 Gd10 O78 78.3(11) . . ?
O87 Gd10 O85 69.4(11) . . ?
O87 Gd10 N24 104.1(10) . . ?
O87 Gd10 O64A 133.7(11) . . ?
O87 Gd10 O73A 155.9(11) . . ?
O64A Gd10 N24 79.4(9) . . ?
O73A Gd10 N21 71.2(8) . 2_857 ?
O73A Gd10 N24 81.5(8) . . ?
O73A Gd10 O64A 70.2(9) . . ?
O31 Gd11 O49 110.7(9) . . ?
O31 Gd11 O51 136.2(9) . . ?
O31 Gd11 O52 76.6(9) . . ?
O31 Gd11 N36 149.6(7) . . ?
O31 Gd11 O81 75.9(9) . . ?
O31 Gd11 N47 72.9(8) . . ?
O49 Gd11 O51 81.5(8) . . ?
O49 Gd11 N47 70.2(7) . . ?
O51 Gd11 N47 72.5(8) . . ?
O52 Gd11 O49 69.9(8) . . ?
O52 Gd11 O51 143.8(8) . . ?
O52 Gd11 N36 82.4(7) . . ?
O52 Gd11 O81 145.3(9) . . ?
O52 Gd11 N47 115.4(8) . . ?
N36 Gd11 O49 81.6(7) . . ?
N36 Gd11 O51 71.6(7) . . ?
N36 Gd11 O81 112.8(8) . . ?
N36 Gd11 N47 136.9(6) . . ?
O81 Gd11 O49 140.6(8) . . ?
O81 Gd11 O51 70.0(9) . . ?
O81 Gd11 N47 75.5(9) . . ?
O84 Gd11 O31 74.6(9) . . ?
O84 Gd11 O49 140.0(7) . . ?
O84 Gd11 O51 123.2(10) . . ?
O84 Gd11 O52 73.4(9) . . ?
O84 Gd11 N36 78.5(7) . . ?
O84 Gd11 O81 79.3(8) . . ?
O84 Gd11 N47 142.7(7) . . ?
O35 Gd12 O56 69.5(8) . . ?
O35 Gd12 O77 133.7(8) . . ?
O35 Gd12 N40 79.7(7) . . ?
O35 Gd12 N45 71.5(7) . 2_756 ?
O56 Gd12 O77 69.3(10) . . ?
O56 Gd12 N40 80.9(7) . . ?
O57 Gd12 O35 80.8(8) . . ?
O57 Gd12 O56 143.5(8) . . ?
O57 Gd12 O67 141.2(7) . . ?
O57 Gd12 O77 124.5(9) . . ?
O57 Gd12 O86 76.6(8) . . ?
O57 Gd12 N40 73.0(7) . . ?
O57 Gd12 N45 76.9(8) . 2_756 ?
O67 Gd12 O35 112.8(8) . . ?
O67 Gd12 O56 72.5(7) . . ?
O67 Gd12 O77 73.2(8) . . ?
O67 Gd12 N40 143.1(7) . . ?
O67 Gd12 N45 74.0(7) . 2_756 ?
O77 Gd12 N40 73.8(7) . . ?
O86 Gd12 O35 149.8(7) . . ?
O86 Gd12 O56 138.1(8) . . ?
O86 Gd12 O67 75.2(8) . . ?
O86 Gd12 O77 76.2(9) . . ?
O86 Gd12 N40 111.9(8) . . ?
O86 Gd12 N45 84.0(7) . 2_756 ?
N45 Gd12 O56 111.5(8) 2_756 . ?
N45 Gd12 O77 145.0(7) 2_756 . ?
N45 Gd12 N40 141.1(6) 2_756 . ?
C305 O1 Gd6 137.3(19) . . ?
N9 O2 Gd2 135.4(15) . . ?
C43 O3 Gd4 136.4(17) . . ?
C2 O4 Gd3 131.2(15) . . ?
C53 O5 Gd3 133.4(14) . . ?
C10 O6 Gd1 132.8(16) . . ?
C117 O7 Gd5 130.6(15) . . ?
C72 O8 Gd4 137.9(17) . . ?
C181 O9 Gd1 135.0(18) . . ?
C11 O10 Gd2 130.4(14) . . ?
C3 O11 Gd1 129.6(15) . . ?
C166 O12 Gd1 131.6(14) . . ?
C307 O13 Gd3 133.9(14) . . ?
C14 O14 Gd4 136.1(15) . . ?
N15 O15 Gd3 134.6(14) . . ?
C8 O16 Gd3 130.0(14) . . ?
N4 O17 Gd5 136.1(16) . . ?
C65 O18 Gd9 131.6(16) . . ?
C164 O19 Gd6 134.0(17) . . ?
C217 O20 Gd4 130.2(18) . . ?
C52 N2 C192 131(2) . . ?
C120 N2 C52 128(2) . . ?
C120 N2 C192 101(2) . . ?
N17 O21 Gd1 137.9(18) . . ?
C55 O22 Gd6 138.3(15) . . ?
C249 O23 Gd2 131.0(15) . . ?
C63 O24 Gd7 136.6(15) . . ?
C146 O25 Gd6 136.7(18) . . ?
C173 O26 Gd1 132.9(16) . . ?
C205 O27 Gd5 136.2(16) . . ?
F3 C1 F6 100.7(18) . . ?
F3 C1 C8 113.5(16) . . ?
F6 C1 C8 111.2(18) . . ?
F11 C1 F3 106.8(19) . . ?
F11 C1 F6 104.2(18) . . ?
F11 C1 C8 118.6(18) . . ?
O4 C2 C9 130(2) . . ?
O4 C2 C74 114(2) . . ?
C9 C2 C74 116(2) . . ?
C187 O28 Gd8 136(2) . . ?
C312 O29 Gd1 136.1(15) . . ?
C60 O30 Gd5 136.1(16) . . ?
C298 O31 Gd11 133(2) . . ?
C107 O32 Gd4 140.0(18) . . ?
C170 O33 Gd9 131(2) . . ?
C40 O34 Gd5 131.3(14) . . ?
O11 C3 C7 129(2) . . ?
O11 C3 C35 113.8(18) . . ?
C7 C3 C35 115(2) . . ?
O17 N4 C4 119(3) . . ?
O17 N4 C6 124(2) . . ?
C6 N4 C4 116(2) . . ?
N4 C4 C250 106(2) . . ?
C5 C4 N4 97(3) . . ?
C5 C4 C250 115(3) . . ?
C5 C4 C279 121(3) . . ?
C279 C4 N4 110(2) . . ?
C279 C4 C250 107(3) . . ?
C4 C5 N32 104(3) . . ?
C4 C5 C267 118(3) . . ?
C4 C5 C308 112(3) . . ?
N32 C5 C267 107(3) . . ?
N32 C5 C308 105(2) . . ?
C267 C5 C308 111(3) . . ?
C6 N32 C5 113(3) . . ?
C6 N32 O70 120(3) . . ?
O70 N32 C5 125(3) . . ?
N4 C6 C177 127(2) . . ?
N32 C6 N4 102(3) . . ?
N32 C6 C177 131(3) . . ?
C102 O35 Gd12 134.3(18) . . ?
C41 O36 Gd4 136.7(16) . . ?
C265 O37 Gd2 135.7(16) . . ?
C3 C7 H7 121.1 . . ?
C166 C7 C3 118(2) . . ?
C166 C7 H7 121.1 . . ?
C263 O38 Gd2 134.6(14) . . ?
O60 N12 C54 128(2) . . ?
O60 N12 C209 120(2) . . ?
C54 N12 C209 112(2) . . ?
C154 O39 Gd8 136.5(18) . . ?
O16 C8 C1 115.3(18) . . ?
O16 C8 C116 132.2(19) . . ?
C116 C8 C1 112.6(19) . . ?
N25 O40 Gd3 135.3(17) . . ?
C248 O41 Gd6 137.2(17) . . ?
C114 O42 Gd2 134.3(15) . . ?
C2 C9 H9 119.9 . . ?
C53 C9 C2 120(2) . . ?
C53 C9 H9 119.9 . . ?
C157 O43 Gd7 131.7(17) . . ?
C280 O44 Gd2 133.0(14) . . ?
C119 O1A Gd7 136.0(18) . . ?
C62 N13 Gd4 129(2) . . ?
C120 N13 Gd4 126.9(18) . . ?
C120 N13 C62 104(2) . . ?
C81 O45 Gd9 135.9(17) . . ?
O6 C10 C61 126(2) . . ?
O6 C10 C78 118(2) . . ?
C61 C10 C78 116(2) . . ?
C144 O46 Gd6 134.1(15) . . ?
C186 O47 Gd5 134.2(17) . . ?
O10 C11 C56 131(2) . . ?
O10 C11 C1A 115.0(19) . . ?
C56 C11 C1A 112(2) . . ?
F40 C12 C117 113(2) . . ?
F40 C12 F141 112(3) . . ?
F53 C12 F40 108(2) . . ?
F53 C12 C117 114(2) . . ?
F53 C12 F141 102(2) . . ?
F141 C12 C117 109(2) . . ?
C262 O48 Gd5 134.5(19) . . ?
C276 O49 Gd11 132.9(17) . . ?
C14 C13 H13 121.5 . . ?
C14 C13 C41 117.0(19) . . ?
C41 C13 H13 121.5 . . ?
O21 N17 C202 119(2) . . ?
C218 N17 O21 128(2) . . ?
C218 N17 C202 113(2) . . ?
C301 O51 Gd11 135(2) . . ?
C340 O51 Gd11 137(3) . . ?
C203 O52 Gd11 135(2) . . ?
C198 O53 Gd9 141(2) . . ?
N46 O54 Gd1 138.2(14) . . ?
O14 C14 C13 126(2) . . ?
O14 C14 C42 116(2) . . ?
C13 C14 C42 118(2) . . ?
C55 C15 H15 120.7 . . ?
C164 C15 H15 120.7 . . ?
C164 C15 C55 119(2) . . ?
F1 C16 F9 101.1(17) . . ?
F1 C16 C53 108.1(18) . . ?
F9 C16 C53 115.2(17) . . ?
F33 C16 F1 103.3(17) . . ?
F33 C16 F9 111.1(19) . . ?
F33 C16 C53 116.0(18) . . ?
C19 N20 C17 114(2) . . ?
O72 N20 C17 119(2) . . ?
O72 N20 C19 126(2) . . ?
N20 C17 C18 99(2) . . ?
N20 C17 C283 114(3) . . ?
C275 C17 N20 112(3) . . ?
C275 C17 C18 114(3) . . ?
C275 C17 C283 106(3) . . ?
C283 C17 C18 112(3) . . ?
N9 C18 C17 96(2) . . ?
C80 C18 C17 112(3) . . ?
C80 C18 N9 104(2) . . ?
C257 C18 C17 119(3) . . ?
C257 C18 N9 112(2) . . ?
C257 C18 C80 111(3) . . ?
O2 N9 C18 119(2) . . ?
O2 N9 C19 123(2) . . ?
C19 N9 C18 117(2) . . ?
N9 C19 N20 105(2) . . ?
N9 C19 C67 129(2) . . ?
C67 C19 N20 126(2) . . ?
C20 N21 Gd10 126.7(10) . 2_847 ?
C22 N21 Gd10 123.5(10) . 2_847 ?
C22 N21 C20 108.0 . . ?
N21 C20 H20 126.0 . . ?
N21 C20 C21 108.0 . . ?
C21 C20 H20 126.0 . . ?
C20 C21 H21 126.0 . . ?
N30 C21 C20 108.0 . . ?
N30 C21 H21 126.0 . . ?
C21 N30 C22 108.0 . . ?
C132 N30 C21 127.9(16) . . ?
C132 N30 C22 123.6(16) . . ?
N21 C22 N30 108.0 . . ?
N21 C22 H22 126.0 . . ?
N30 C22 H22 126.0 . . ?
C121 O55 Gd3 134.5(14) . . ?
C24 C23 C28 120.0 . . ?
C24 C23 N7 117.7(12) . . ?
C28 C23 N7 122.3(12) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
N8 C25 C24 118.5(12) . . ?
N8 C25 C26 121.5(12) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C37 124.2(16) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 C37 115.8(16) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
N3 C29 H29 126.0 . . ?
C31 C29 H29 126.0 . . ?
C31 C29 N3 108.0 . . ?
C30 N3 C29 108.0 . . ?
C97 N3 C29 128.2(13) . . ?
C97 N3 C30 123.6(13) . . ?
N3 C30 H30 126.0 . . ?
N3 C30 N6 108.0 . . ?
N6 C30 H30 126.0 . . ?
C30 N6 Gd6 121.0(8) . . ?
C31 N6 Gd6 131.0(8) . . ?
C31 N6 C30 108.0 . . ?
C29 C31 H31 126.0 . . ?
N6 C31 C29 108.0 . . ?
N6 C31 H31 126.0 . . ?
C149 O56 Gd12 137(2) . . ?
C300 O57 Gd12 134(2) . . ?
C357 O57 Gd12 136(3) . . ?
C32 N1A Gd4 124.1(8) . . ?
C34 N1A Gd4 126.2(8) . . ?
C34 N1A C32 108.0 . . ?
N1A C32 H32 126.0 . . ?
C33 C32 N1A 108.0 . . ?
C33 C32 H32 126.0 . . ?
C32 C33 H33 126.0 . . ?
N8 C33 C32 108.0 . . ?
N8 C33 H33 126.0 . . ?
C25 N8 C33 126.8(13) . . ?
C25 N8 C34 124.9(13) . . ?
C33 N8 C34 108.0 . . ?
N1A C34 N8 108.0 . . ?
N1A C34 H34 126.0 . . ?
N8 C34 H34 126.0 . . ?
O40 N25 C143 125(2) . . ?
O40 N25 C182 121(3) . . ?
C143 N25 C182 115(3) . . ?
F22 C35 C3 115(2) . . ?
F25 C35 C3 113.8(18) . . ?
F25 C35 F22 108.9(18) . . ?
F54 C35 C3 115(2) . . ?
F54 C35 F22 100(2) . . ?
F54 C35 F25 103(2) . . ?
N33 O59 Gd2 137.6(15) . . ?
F67 C36 C60 114(2) . . ?
F77 C36 F67 101(3) . . ?
F77 C36 F86 99(3) . . ?
F77 C36 C60 114(2) . . ?
F86 C36 F67 113(3) . . ?
F86 C36 C60 114(2) . . ?
F261 C36 C60 113(3) . . ?
F262 C36 C60 114(3) . . ?
F262 C36 F261 102(4) . . ?
F262 C36 F263 115(4) . . ?
F263 C36 C60 111(3) . . ?
F263 C36 F261 101(4) . . ?
O58 N26 C37 120(3) . . ?
O58 N26 C39 123(3) . . ?
C37 N26 C39 117(3) . . ?
N26 C37 C27 133(3) . . ?
N26 C37 N15 106(2) . . ?
N15 C37 C27 121(2) . . ?
O15 N15 C37 130(2) . . ?
O15 N15 C38 120(2) . . ?
C37 N15 C38 108(2) . . ?
C39 C38 N15 103(2) . . ?
C39 C38 C199 118(3) . . ?
C39 C38 C214 113(3) . . ?
C199 C38 N15 107(2) . . ?
C199 C38 C214 112(3) . . ?
C214 C38 N15 102(2) . . ?
N26 C39 C118 103(3) . . ?
C38 C39 N26 103(3) . . ?
C38 C39 C118 109(3) . . ?
C296 C39 N26 113(3) . . ?
C296 C39 C38 122(3) . . ?
C296 C39 C118 105(3) . . ?
O34 C40 C59 118(2) . . ?
O34 C40 C221 127.2(19) . . ?
O34 C40 C378 111(2) . . ?
C221 C40 C59 114(2) . . ?
C221 C40 C378 121(2) . . ?
O36 C41 C13 131(2) . . ?
O36 C41 C113 116.4(19) . . ?
C13 C41 C113 112(2) . . ?
C215 O61 Gd9 141(2) . . ?
F8 C42 C14 111.6(18) . . ?
F10 C42 F8 106.0(17) . . ?
F10 C42 C14 107.4(18) . . ?
F10 C42 F206 109(2) . . ?
F206 C42 F8 105.5(19) . . ?
F206 C42 C14 117(2) . . ?
O3 C43 C151 118(2) . . ?
O3 C43 C168 131(3) . . ?
O3 C43 C363 117(3) . . ?
C168 C43 C151 109(2) . . ?
C168 C43 C363 112(3) . . ?
C281 O62 Gd3 132.9(15) . . ?
C139 O63 Gd9 136.5(16) . . ?
C44 N29 Gd7 128.4(9) . . ?
C44 N29 C46 108.0 . . ?
C46 N29 Gd7 121.3(8) . . ?
N29 C44 H44 126.0 . . ?
N29 C44 C45 108.0 . . ?
C45 C44 H44 126.0 . . ?
C44 C45 H45 126.0 . . ?
N7 C45 C44 108.0 . . ?
N7 C45 H45 126.0 . . ?
C23 N7 C45 131.8(12) . . ?
C23 N7 C46 120.2(12) . . ?
C45 N7 C46 108.0 . . ?
N29 C46 H46 126.0 . . ?
N7 C46 N29 108.0 . . ?
N7 C46 H46 126.0 . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C52 120.0 . . ?
C52 C47 H47 120.0 . . ?
C47 C48 N10 118.9(14) . . ?
C49 C48 C47 120.0 . . ?
C49 C48 N10 121.0(14) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 C319 117.8(17) . . ?
C51 C50 C319 122.0(17) . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C52 C51 H51 120.0 . . ?
N2 C52 C47 117.3(15) . . ?
N2 C52 C51 122.6(15) . . ?
C51 C52 C47 120.0 . . ?
O5 C53 C9 127(2) . . ?
O5 C53 C16 116.2(18) . . ?
C9 C53 C16 116(2) . . ?
N12 C54 C101 123(2) . . ?
N46 C54 N12 108(2) . . ?
N46 C54 C101 129(2) . . ?
N44 O65 Gd5 129.9(18) . . ?
C237 O66 Gd8 130(2) . . ?
C188 O67 Gd12 141(2) . . ?
C343 O67 Gd12 132(3) . . ?
O74 N31 C185 125(3) . . ?
O74 N31 C224 122(3) . . ?
C185 N31 C224 113(3) . . ?
O22 C55 C15 128(2) . . ?
O22 C55 C147 117.1(19) . . ?
C15 C55 C147 115(2) . . ?
C11 C56 H56 121.6 . . ?
C249 C56 C11 117(2) . . ?
C249 C56 H56 121.6 . . ?
C255 O68 Gd7 137(2) . . ?
F19 C57 F21 101.7(17) . . ?
F19 C57 C119 112.7(19) . . ?
F21 C57 C119 116.0(19) . . ?
F47 C57 F19 106.0(18) . . ?
F47 C57 F21 105.9(19) . . ?
F47 C57 C119 113.3(18) . . ?
F7 C58 F75 103(2) . . ?
F7 C58 F135 108(2) . . ?
F7 C58 C154 117(2) . . ?
F75 C58 C154 111(2) . . ?
F135 C58 F75 95(2) . . ?
F135 C58 C154 119(2) . . ?
C127 O69 Gd8 135(2) . . ?
C160 O71 Gd8 138(2) . . ?
F62 C59 C40 111(3) . . ?
F80 C59 F62 103(3) . . ?
F80 C59 C40 118(3) . . ?
F203 C59 F62 103(3) . . ?
F203 C59 C40 108(3) . . ?
F203 C59 F80 113(3) . . ?
O30 C60 C36 117(2) . . ?
O30 C60 C167 126(2) . . ?
C167 C60 C36 117(2) . . ?
C10 C61 H61 117.7 . . ?
C10 C61 C181 125(2) . . ?
C181 C61 H61 117.7 . . ?
N13 C62 H62 125.1 . . ?
C192 C62 N13 110(3) . . ?
C192 C62 H62 125.1 . . ?
O24 C63 C103 110.9(18) . . ?
O24 C63 C169 127(2) . . ?
C169 C63 C103 121(2) . . ?
F20 C64 F93 108(3) . . ?
F20 C64 C65 111(2) . . ?
F20 C64 F101 103(3) . . ?
F93 C64 C65 114(3) . . ?
F93 C64 F101 107(3) . . ?
F101 C64 C65 112(2) . . ?
O18 C65 C64 117(2) . . ?
O18 C65 C159 125(3) . . ?
C159 C65 C64 117(3) . . ?
C67 C66 H66 120.0 . . ?
C67 C66 C71 120.0 . . ?
C71 C66 H66 120.0 . . ?
C19 C67 C66 118.0(17) . . ?
C19 C67 C68 121.7(16) . . ?
C68 C67 C66 120.0 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 C70 120.0 . . ?
N18 C69 C68 121.2(15) . . ?
N18 C69 C70 118.7(15) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C66 C71 N16 123.3(13) . . ?
C70 C71 C66 120.0 . . ?
C70 C71 N16 116.6(13) . . ?
O8 C72 C79 121(3) . . ?
O8 C72 C168 121(2) . . ?
O8 C72 C362 107(3) . . ?
C168 C72 C79 118(3) . . ?
C168 C72 C362 130(3) . . ?
O80 N34 C165 119(3) . . ?
O80 N34 C218 132(3) . . ?
C218 N34 C165 103(3) . . ?
F27 C73 F60 106(2) . . ?
F27 C73 C181 113(2) . . ?
F45 C73 F27 111(2) . . ?
F45 C73 F60 100.7(19) . . ?
F45 C73 C181 107(2) . . ?
F60 C73 C181 118(2) . . ?
F83 C74 C2 119(2) . . ?
F83 C74 F119 101.2(16) . . ?
F103 C74 C2 118(2) . . ?
F103 C74 F83 105.1(17) . . ?
F103 C74 F119 100.1(16) . . ?
F119 C74 C2 112(2) . . ?
C75 N35 C77 108.0 . . ?
C179 N35 C75 123.7(13) . . ?
C179 N35 C77 128.3(13) . . ?
N35 C75 H75 126.0 . . ?
N35 C75 N19 108.0 . . ?
N19 C75 H75 126.0 . . ?
C75 N19 Gd8 123.7(9) . . ?
C76 N19 Gd8 127.0(9) . . ?
C76 N19 C75 108.0 . . ?
N19 C76 H76 126.0 . . ?
C77 C76 N19 108.0 . . ?
C77 C76 H76 126.0 . . ?
N35 C77 H77 126.0 . . ?
C76 C77 N35 108.0 . . ?
C76 C77 H77 126.0 . . ?
F4 C78 C10 112.4(19) . . ?
F29 C78 F4 108(2) . . ?
F29 C78 C10 121(2) . . ?
F29 C78 F42 104(2) . . ?
F42 C78 F4 99(2) . . ?
F42 C78 C10 111(2) . . ?
F50 C79 F85 109(4) . . ?
F50 C79 C72 109(3) . . ?
F85 C79 C72 108(3) . . ?
F87 C79 F50 116(4) . . ?
F87 C79 F85 97(3) . . ?
F87 C79 C72 116(3) . . ?
C18 C80 H80A 109.5 . . ?
C18 C80 H80B 109.5 . . ?
C18 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O45 C81 C86 129(2) . . ?
O45 C81 C278 113(2) . . ?
O45 C81 C375 113(2) . . ?
C86 C81 C278 118(3) . . ?
C86 C81 C375 118(2) . . ?
C82 N36 Gd11 130.8(9) . . ?
C84 N36 Gd11 117.3(9) . . ?
C84 N36 C82 108.0 . . ?
N36 C82 H82 126.0 . . ?
C83 C82 N36 108.0 . . ?
C83 C82 H82 126.0 . . ?
C82 C83 H83 126.0 . . ?
C82 C83 N38 108.0 . . ?
N38 C83 H83 126.0 . . ?
C84 N38 C83 108.0 . . ?
C236 N38 C83 127.6(13) . . ?
C236 N38 C84 124.0(13) . . ?
N36 C84 H84 126.0 . . ?
N38 C84 N36 108.0 . . ?
N38 C84 H84 126.0 . . ?
F52 C85 F92 112(3) . . ?
F52 C85 C157 110(2) . . ?
F52 C85 F195 106(3) . . ?
F92 C85 C157 119(2) . . ?
F92 C85 F195 100(3) . . ?
F195 C85 C157 109(2) . . ?
F311 C85 C157 116(4) . . ?
F312 C85 C157 109(4) . . ?
F312 C85 F311 100(3) . . ?
F313 C85 C157 127(5) . . ?
F313 C85 F311 101(3) . . ?
F313 C85 F312 101(3) . . ?
C81 C86 H86 122.7 . . ?
C139 C86 C81 115(2) . . ?
C139 C86 H86 122.7 . . ?
C315 O75 Gd10 131(2) . . ?
C190 O88 Gd8 136(2) . . ?
C88 C87 H87 120.0 . . ?
C88 C87 C92 120.0 . . ?
C92 C87 H87 120.0 . . ?
C87 C88 C89 120.0 . . ?
N23 C88 C87 119.0(13) . . ?
N23 C88 C89 120.9(13) . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C90 C91 120.0 . . ?
C89 C90 C185 125.4(18) . . ?
C91 C90 C185 114.6(18) . . ?
C90 C91 H91 120.0 . . ?
C92 C91 C90 120.0 . . ?
C92 C91 H91 120.0 . . ?
C91 C92 C87 120.0 . . ?
N27 C92 C87 120.5(13) . . ?
N27 C92 C91 119.5(13) . . ?
C93 N37 Gd8 125.8(9) . 2_756 ?
C95 N37 Gd8 125.6(9) . 2_756 ?
C95 N37 C93 108.0 . . ?
N37 C93 H93 126.0 . . ?
N37 C93 C94 108.0 . . ?
C94 C93 H93 126.0 . . ?
C93 C94 H94 126.0 . . ?
N10 C94 C93 108.0 . . ?
N10 C94 H94 126.0 . . ?
C48 N10 C94 126.3(14) . . ?
C48 N10 C95 125.6(14) . . ?
C94 N10 C95 108.0 . . ?
N37 C95 N10 108.0 . . ?
N37 C95 H95 126.0 . . ?
N10 C95 H95 126.0 . . ?
C97 C96 H96 120.0 . . ?
C97 C96 C101 120.0 . . ?
C101 C96 H96 120.0 . . ?
N3 C97 C96 121.2(12) . . ?
N3 C97 C98 118.8(12) . . ?
C98 C97 C96 120.0 . . ?
C97 C98 H98 120.0 . . ?
C97 C98 C99 120.0 . . ?
C99 C98 H98 120.0 . . ?
C100 C99 C98 120.0 . . ?
N1 C99 C98 117.9(13) . . ?
N1 C99 C100 122.1(13) . . ?
C99 C100 H100 120.0 . . ?
C99 C100 C101 120.0 . . ?
C101 C100 H100 120.0 . . ?
C96 C101 C54 120.9(15) . . ?
C100 C101 C54 119.1(16) . . ?
C100 C101 C96 120.0 . . ?
O35 C102 C156 112(3) . . ?
O35 C102 C256 135(3) . . ?
O35 C102 C359 107(3) . . ?
C256 C102 C156 113(3) . . ?
C256 C102 C359 117(3) . . ?
F2 C103 F14 108.2(17) . . ?
F2 C103 F28 101.3(16) . . ?
F2 C103 C63 110.5(17) . . ?
F14 C103 F28 109.4(17) . . ?
F14 C103 C63 113.7(18) . . ?
F28 C103 C63 112.8(18) . . ?
N41 C104 H104 126.0 . . ?
N1 C104 H104 126.0 . . ?
N1 C104 N41 108.0 . . ?
C104 N41 Gd7 122.3(9) . 2_847 ?
C104 N41 C105 108.0 . . ?
C105 N41 Gd7 128.1(9) . 2_847 ?
N41 C105 H105 126.0 . . ?
C106 C105 N41 108.0 . . ?
C106 C105 H105 126.0 . . ?
C105 C106 H106 126.0 . . ?
N1 C106 C105 108.0 . . ?
N1 C106 H106 126.0 . . ?
C99 N1 C104 123.1(14) . . ?
C99 N1 C106 128.7(14) . . ?
C104 N1 C106 108.0 . . ?
O32 C107 C206 122(2) . . ?
O32 C107 C323 117(2) . . ?
O32 C107 C364 119(3) . . ?
C206 C107 C323 120(3) . . ?
C206 C107 C364 118(3) . . ?
N11 C108 H108 126.0 . . ?
N39 C108 H108 126.0 . . ?
N39 C108 N11 108.0 . . ?
C108 N11 Gd6 123.5(9) . . ?
C109 N11 Gd6 126.1(9) . . ?
C109 N11 C108 108.0 . . ?
N11 C109 H109 126.0 . . ?
C110 C109 N11 108.0 . . ?
C110 C109 H109 126.0 . . ?
C109 C110 H110 126.0 . . ?
C109 C110 N39 108.0 . . ?
N39 C110 H110 126.0 . . ?
C108 N39 C110 108.0 . . ?
C175 N39 C108 125.3(14) . . ?
C175 N39 C110 126.7(14) . . ?
F15 C111 F18 107(2) . . ?
F15 C111 F105 102(2) . . ?
F15 C111 C203 117(2) . . ?
F18 C111 C203 111(2) . . ?
F105 C111 F18 103.7(19) . . ?
F105 C111 C203 115(2) . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C318 C112 H11A 109.5 . . ?
C318 C112 H11B 109.5 . . ?
C318 C112 H11C 109.5 . . ?
C316 O76 Gd7 133.7(17) . . ?
F12 C113 F23 97.9(17) . . ?
F12 C113 F55 100.6(18) . . ?
F12 C113 C41 111.4(18) . . ?
F23 C113 C41 114.2(18) . . ?
F55 C113 F23 105.1(19) . . ?
F55 C113 C41 124(2) . . ?
C251 O77 Gd12 126(2) . . ?
C345 O77 Gd12 130(3) . . ?
O42 C114 C158 131.5(19) . . ?
O42 C114 C239 114(2) . . ?
O42 C114 C383 115(2) . . ?
C158 C114 C239 113(2) . . ?
C158 C114 C383 112(2) . . ?
F74 C115 F100 112(4) . . ?
F74 C115 C248 106(3) . . ?
F100 C115 C248 110(3) . . ?
F115 C115 F74 115(4) . . ?
F115 C115 F100 94(3) . . ?
F115 C115 C248 119(3) . . ?
F246 C115 C248 119(3) . . ?
F246 C115 F247 94(3) . . ?
F246 C115 F248 106(3) . . ?
F247 C115 C248 117(3) . . ?
F247 C115 F248 102(3) . . ?
F248 C115 C248 116(3) . . ?
C8 C116 H116 120.7 . . ?
C8 C116 C307 118.5(18) . . ?
C307 C116 H116 120.7 . . ?
C194 O78 Gd10 131(3) . . ?
C327 O78 Gd10 132(2) . . ?
O7 C117 C12 114.5(18) . . ?
O7 C117 C221 128(2) . . ?
O7 C117 C377 115(2) . . ?
C221 C117 C12 117(2) . . ?
C221 C117 C377 117(2) . . ?
C39 C118 H11D 109.5 . . ?
C39 C118 H11E 109.5 . . ?
C39 C118 H11F 109.5 . . ?
H11D C118 H11E 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
O1A C119 C57 114(2) . . ?
O1A C119 C169 131(2) . . ?
C169 C119 C57 115(2) . . ?
N2 C120 H120 122.5 . . ?
N13 C120 N2 115(3) . . ?
N13 C120 H120 122.5 . . ?
O55 C121 C140 114.0(17) . . ?
O55 C121 C200 129(2) . . ?
C200 C121 C140 117(2) . . ?
C172 O79 Gd7 133(2) . . ?
C366 O79 Gd7 133(2) . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C165 C122 H12A 109.5 . . ?
C165 C122 H12B 109.5 . . ?
C165 C122 H12C 109.5 . . ?
C297 O81 Gd11 136(3) . . ?
C339 O81 Gd11 132(3) . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C320 C123 H12D 109.5 . . ?
C320 C123 H12E 109.5 . . ?
C320 C123 H12F 109.5 . . ?
C144 C124 H124 119.3 . . ?
C248 C124 H124 119.3 . . ?
C248 C124 C144 121(2) . . ?
F73 C125 C276 111(2) . . ?
F81 C125 F73 102(2) . . ?
F81 C125 F84 105(2) . . ?
F81 C125 C276 111(2) . . ?
F84 C125 F73 110(2) . . ?
F84 C125 C276 117(2) . . ?
N43 C126 C182 101(2) . . ?
N43 C126 C270 105(3) . . ?
C270 C126 C182 108(3) . . ?
C291 C126 N43 116(3) . . ?
C291 C126 C182 118(3) . . ?
C291 C126 C270 108(3) . . ?
O69 C127 C142 132(3) . . ?
O69 C127 C193 114(2) . . ?
C142 C127 C193 114(2) . . ?
C157 C128 H128 121.6 . . ?
C157 C128 C316 117(2) . . ?
C316 C128 H128 121.6 . . ?
C130 C129 H129 120.0 . . ?
C130 C129 C134 120.0 . . ?
C134 C129 H129 120.0 . . ?
C129 C130 C218 120.9(16) . . ?
C131 C130 C129 120.0 . . ?
C131 C130 C218 119.1(16) . . ?
C130 C131 H131 120.0 . . ?
C132 C131 C130 120.0 . . ?
C132 C131 H131 120.0 . . ?
N30 C132 C131 120.9(14) . . ?
N30 C132 C133 118.8(14) . . ?
C131 C132 C133 120.0 . . ?
C132 C133 H133 120.0 . . ?
C134 C133 C132 120.0 . . ?
C134 C133 H133 120.0 . . ?
C133 C134 C129 120.0 . . ?
N5 C134 C129 123.4(15) . . ?
N5 C134 C133 116.4(15) . . ?
C135 N42 Gd9 124.3(9) . 1_565 ?
C137 N42 Gd9 127.7(9) . 1_565 ?
C137 N42 C135 108.0 . . ?
N42 C135 H135 126.0 . . ?
C136 C135 N42 108.0 . . ?
C136 C135 H135 126.0 . . ?
C135 C136 H136 126.0 . . ?
C135 C136 N14 108.0 . . ?
N14 C136 H136 126.0 . . ?
C136 N14 C137 108.0 . . ?
C234 N14 C136 126.6(13) . . ?
C234 N14 C137 125.1(14) . . ?
N42 C137 N14 108.0 . . ?
N42 C137 H137 126.0 . . ?
N14 C137 H137 126.0 . . ?
F125 C138 C186 119(3) . . ?
F125 C138 F174 101(3) . . ?
F155 C138 F125 102(3) . . ?
F155 C138 C186 110(3) . . ?
F155 C138 F174 101(3) . . ?
F174 C138 C186 120(3) . . ?
O63 C139 C86 130(2) . . ?
O63 C139 C268 111(2) . . ?
O63 C139 C374 117(2) . . ?
C86 C139 C268 119(3) . . ?
C86 C139 C374 113(3) . . ?
F5 C140 F24 107(2) . . ?
F5 C140 F38 106.3(17) . . ?
F5 C140 C121 111.2(19) . . ?
F24 C140 F38 104.0(18) . . ?
F24 C140 C121 112.6(19) . . ?
F38 C140 C121 114.9(18) . . ?
C293 O84 Gd11 132(2) . . ?
C160 C141 H141 118.9 . . ?
C237 C141 H141 118.9 . . ?
C237 C141 C160 122(3) . . ?
C127 C142 H142 121.7 . . ?
C154 C142 C127 117(2) . . ?
C154 C142 H142 121.7 . . ?
N25 C143 N43 106(3) . . ?
N25 C143 C232 128(3) . . ?
N43 C143 C232 125(3) . . ?
O46 C144 C124 123(2) . . ?
O46 C144 C150 116(2) . . ?
C124 C144 C150 120(2) . . ?
H14A C145 H14B 109.5 . . ?
H14A C145 H14C 109.5 . . ?
H14B C145 H14C 109.5 . . ?
C202 C145 H14A 109.5 . . ?
C202 C145 H14B 109.5 . . ?
C202 C145 H14C 109.5 . . ?
O25 C146 C238 129(3) . . ?
O25 C146 C271 113(2) . . ?
O25 C146 C371 115(2) . . ?
C238 C146 C271 118(3) . . ?
C238 C146 C371 115(3) . . ?
F44 C147 F46 103.7(18) . . ?
F44 C147 F48 109(2) . . ?
F44 C147 C55 119(2) . . ?
F46 C147 C55 110.7(18) . . ?
F48 C147 F46 102.5(19) . . ?
F48 C147 C55 110.8(19) . . ?
C203 C148 H148 122.3 . . ?
C276 C148 H148 122.3 . . ?
C276 C148 C203 115(2) . . ?
O56 C149 C256 128(3) . . ?
O56 C149 C260 112(3) . . ?
O56 C149 C360 124(3) . . ?
C256 C149 C260 119(3) . . ?
C256 C149 C360 107(3) . . ?
F37 C150 C144 124(4) . . ?
F65 C150 F37 117(5) . . ?
F65 C150 F69 86(5) . . ?
F65 C150 C144 119(4) . . ?
F69 C150 F37 82(5) . . ?
F69 C150 C144 101(4) . . ?
F249 C150 C144 111(3) . . ?
F249 C150 F250 111(4) . . ?
F249 C150 F251 103(2) . . ?
F250 C150 C144 111(3) . . ?
F250 C150 F251 103(4) . . ?
F251 C150 C144 117(3) . . ?
F130 C151 C43 122(3) . . ?
F294 C151 C43 112(3) . . ?
F294 C151 F130 91(3) . . ?
F294 C151 F296 101(2) . . ?
F296 C151 C43 120(3) . . ?
F296 C151 F130 106(3) . . ?
F36 C152 C173 111(2) . . ?
F66 C152 F36 108(2) . . ?
F66 C152 F79 109(2) . . ?
F66 C152 C173 114(2) . . ?
F79 C152 F36 104(2) . . ?
F79 C152 C173 111(2) . . ?
F30 C153 C198 105(4) . . ?
F89 C153 F30 110(4) . . ?
F89 C153 F120 109(4) . . ?
F89 C153 C198 122(4) . . ?
F120 C153 F30 96(4) . . ?
F120 C153 C198 112(4) . . ?
O39 C154 C58 113(2) . . ?
O39 C154 C142 129(3) . . ?
C142 C154 C58 118(2) . . ?
F163 C155 C315 111(5) . . ?
F168 C155 F163 94(4) . . ?
F168 C155 C315 116(4) . . ?
F168 C155 F212 112(4) . . ?
F212 C155 F163 91(4) . . ?
F212 C155 C315 124(4) . . ?
O82 N43 C126 123(2) . . ?
O82 N43 C143 125(3) . . ?
C143 N43 C126 111(3) . . ?
F68 C156 C102 114(3) . . ?
F68 C156 F145 99(3) . . ?
F68 C156 F160 103(3) . . ?
F145 C156 C102 117(3) . . ?
F160 C156 C102 114(3) . . ?
F160 C156 F145 107(3) . . ?
O43 C157 C85 110(2) . . ?
O43 C157 C128 132(2) . . ?
C128 C157 C85 118(2) . . ?
C114 C158 H158 120.7 . . ?
C114 C158 C280 118.5(19) . . ?
C280 C158 H158 120.7 . . ?
C65 C159 H159 118.5 . . ?
C65 C159 C170 123(3) . . ?
C170 C159 H159 118.5 . . ?
O71 C160 C141 123(3) . . ?
O71 C160 C299 115(3) . . ?
O71 C160 C380 118(3) . . ?
C141 C160 C299 122(3) . . ?
C141 C160 C380 120(4) . . ?
O65 N44 C259 118(3) . . ?
C185 N44 O65 121(3) . . ?
C185 N44 C259 117(3) . . ?
F159 C161 C187 118(5) . . ?
F159 C161 F200 98(3) . . ?
F159 C161 F317 98(3) . . ?
F200 C161 C187 121(5) . . ?
F317 C161 C187 118(4) . . ?
F317 C161 F200 98(3) . . ?
H16A C162 H16B 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C163 C162 H16A 109.5 . . ?
C163 C162 H16B 109.5 . . ?
C163 C162 H16C 109.5 . . ?
C162 C163 C209 115(2) . . ?
C207 C163 C162 111(3) . . ?
C207 C163 C209 111(3) . . ?
C207 C163 N46 106(2) . . ?
N46 C163 C162 114(2) . . ?
N46 C163 C209 100(2) . . ?
O19 C164 C15 129(2) . . ?
O19 C164 C253 114(2) . . ?
C15 C164 C253 118(2) . . ?
N34 C165 C122 103(3) . . ?
N34 C165 C272 109(3) . . ?
C122 C165 C272 103(3) . . ?
C202 C165 N34 105(3) . . ?
C202 C165 C122 115(3) . . ?
C202 C165 C272 120(3) . . ?
O12 C166 C7 132(2) . . ?
O12 C166 C289 116(2) . . ?
C7 C166 C289 112(2) . . ?
C60 C167 H167 118.9 . . ?
C60 C167 C205 122(2) . . ?
C205 C167 H167 118.9 . . ?
C43 C168 H168 119.9 . . ?
C72 C168 C43 120(2) . . ?
C72 C168 H168 119.9 . . ?
C63 C169 C119 119(2) . . ?
C63 C169 H169 120.7 . . ?
C119 C169 H169 120.7 . . ?
O33 C170 C159 130(3) . . ?
O33 C170 C290 110(2) . . ?
O33 C170 C353 117(3) . . ?
C159 C170 C290 119(3) . . ?
C159 C170 C353 111(3) . . ?
F13 C171 F17 101.5(17) . . ?
F13 C171 C307 106.9(17) . . ?
F17 C171 C307 115.1(17) . . ?
F63 C171 F13 111(2) . . ?
F63 C171 F17 106.7(17) . . ?
F63 C171 C307 114.9(18) . . ?
O79 C172 C184 121(4) . . ?
O79 C172 C197 117(4) . . ?
C184 C172 C197 113(3) . . ?
O26 C173 C152 110(2) . . ?
O26 C173 C223 129(2) . . ?
C223 C173 C152 120(2) . . ?
C175 C174 H174 120.0 . . ?
C175 C174 C179 120.0 . . ?
C179 C174 H174 120.0 . . ?
N39 C175 C174 117.5(14) . . ?
N39 C175 C176 122.5(14) . . ?
C174 C175 C176 120.0 . . ?
C175 C176 H176 120.0 . . ?
C177 C176 C175 120.0 . . ?
C177 C176 H176 120.0 . . ?
C176 C177 C6 120.0(17) . . ?
C178 C177 C6 120.0(17) . . ?
C178 C177 C176 120.0 . . ?
C177 C178 H178 120.0 . . ?
C177 C178 C179 120.0 . . ?
C179 C178 H178 120.0 . . ?
N35 C179 C174 116.6(13) . . ?
N35 C179 C178 123.4(13) . . ?
C178 C179 C174 120.0 . . ?
H18A C180 H18B 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
C259 C180 H18A 109.5 . . ?
C259 C180 H18B 109.5 . . ?
C259 C180 H18C 109.5 . . ?
O9 C181 C61 127(2) . . ?
O9 C181 C73 116(2) . . ?
C61 C181 C73 116(2) . . ?
N25 C182 C126 100(3) . . ?
N25 C182 C304 103(2) . . ?
C126 C182 C304 107(3) . . ?
C284 C182 N25 113(3) . . ?
C284 C182 C126 119(3) . . ?
C284 C182 C304 112(3) . . ?
C294 O85 Gd10 134(3) . . ?
C329 O85 Gd10 139(3) . . ?
F59 C183 F90 107(4) . . ?
F59 C183 C217 115(4) . . ?
F90 C183 C217 115(3) . . ?
F96 C183 F59 96(3) . . ?
F96 C183 F90 111(4) . . ?
F96 C183 C217 111(3) . . ?
C172 C184 H184 117.2 . . ?
C172 C184 C255 126(4) . . ?
C255 C184 H184 117.2 . . ?
C90 C185 N31 122(3) . . ?
N44 C185 N31 101(3) . . ?
N44 C185 C90 136(3) . . ?
O47 C186 C138 116(2) . . ?
O47 C186 C282 130(2) . . ?
O47 C186 C350 113(3) . . ?
C282 C186 C138 113(3) . . ?
C282 C186 C350 116(3) . . ?
O28 C187 C161 110(3) . . ?
O28 C187 C220 126(3) . . ?
O28 C187 C373 116(3) . . ?
C220 C187 C161 123(3) . . ?
C220 C187 C373 114(3) . . ?
O67 C188 C196 123(3) . . ?
O67 C188 C254 124(3) . . ?
C196 C188 C254 112(3) . . ?
H18D C189 H18E 109.5 . . ?
H18D C189 H18F 109.5 . . ?
H18E C189 H18F 109.5 . . ?
C209 C189 H18D 109.5 . . ?
C209 C189 H18E 109.5 . . ?
C209 C189 H18F 109.5 . . ?
O88 C190 C220 124(3) . . ?
O88 C190 C286 117(3) . . ?
O88 C190 C381 118(3) . . ?
C220 C190 C286 119(3) . . ?
C220 C190 C381 117(3) . . ?
F146 C191 F169 116(3) . . ?
F146 C191 C255 111(3) . . ?
F150 C191 F146 104(3) . . ?
F150 C191 F169 105(3) . . ?
F150 C191 C255 110(3) . . ?
F169 C191 C255 110(4) . . ?
N2 C192 H192 124.9 . . ?
C62 C192 N2 110(3) . . ?
C62 C192 H192 124.9 . . ?
F16 C193 F70 102(2) . . ?
F16 C193 C127 116(2) . . ?
F57 C193 F16 104(2) . . ?
F57 C193 F70 107(2) . . ?
F57 C193 C127 109(2) . . ?
F70 C193 C127 118(2) . . ?
F31 C1A C11 117.9(19) . . ?
F110 C1A F31 99.7(16) . . ?
F110 C1A C11 125(2) . . ?
F178 C1A F31 102.7(17) . . ?
F178 C1A C11 107(2) . . ?
F178 C1A F110 101.3(17) . . ?
O78 C194 C264 129(5) . . ?
O78 C194 C322 111(4) . . ?
C264 C194 C322 120(4) . . ?
F132 C195 F134 115(3) . . ?
F132 C195 C205 112(3) . . ?
F134 C195 C205 110(3) . . ?
F185 C195 F132 109(3) . . ?
F185 C195 F134 102(3) . . ?
F185 C195 C205 108(3) . . ?
F264 C195 C205 96(3) . . ?
F265 C195 C205 117(4) . . ?
F265 C195 F264 102(5) . . ?
F266 C195 C205 111(4) . . ?
F266 C195 F264 94(5) . . ?
F266 C195 F265 127(5) . . ?
C188 C196 H196 119.8 . . ?
C251 C196 C188 120(3) . . ?
C251 C196 H196 119.8 . . ?
C277 O86 Gd12 132.2(19) . . ?
F131 C197 F147 103(3) . . ?
F131 C197 C172 107(3) . . ?
F131 C197 F186 107(3) . . ?
F147 C197 C172 117(4) . . ?
F147 C197 F186 112(3) . . ?
F186 C197 C172 111(3) . . ?
O53 C198 C153 113(3) . . ?
O53 C198 C295 125(3) . . ?
O53 C198 C379 119(3) . . ?
C295 C198 C153 122(3) . . ?
C295 C198 C379 115(3) . . ?
C38 C199 H19A 109.5 . . ?
C38 C199 H19B 109.5 . . ?
C38 C199 H19C 109.5 . . ?
H19A C199 H19B 109.5 . . ?
H19A C199 H19C 109.5 . . ?
H19B C199 H19C 109.5 . . ?
C121 C200 H200 120.5 . . ?
C121 C200 C281 119(2) . . ?
C281 C200 H200 120.5 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C318 C201 H20A 109.5 . . ?
C318 C201 H20B 109.5 . . ?
C318 C201 H20C 109.5 . . ?
N17 C202 C302 106(2) . . ?
C145 C202 N17 99(3) . . ?
C145 C202 C302 116(3) . . ?
C165 C202 N17 97(3) . . ?
C165 C202 C145 122(3) . . ?
C165 C202 C302 112(3) . . ?
O52 C203 C111 114(3) . . ?
O52 C203 C148 130(2) . . ?
C148 C203 C111 116(2) . . ?
H20D C204 H20E 109.5 . . ?
H20D C204 H20F 109.5 . . ?
H20E C204 H20F 109.5 . . ?
C320 C204 H20D 109.5 . . ?
C320 C204 H20E 109.5 . . ?
C320 C204 H20F 109.5 . . ?
O27 C205 C167 122(2) . . ?
O27 C205 C195 119(2) . . ?
C167 C205 C195 119(3) . . ?
C107 C206 H206 117.9 . . ?
C217 C206 C107 124(3) . . ?
C217 C206 H206 117.9 . . ?
C163 C207 H20G 109.5 . . ?
C163 C207 H20H 109.5 . . ?
C163 C207 H20I 109.5 . . ?
H20G C207 H20H 109.5 . . ?
H20G C207 H20I 109.5 . . ?
H20H C207 H20I 109.5 . . ?
F41 C208 F72 101(2) . . ?
F41 C208 C249 116(2) . . ?
F71 C208 F41 103(2) . . ?
F71 C208 F72 103(2) . . ?
F71 C208 C249 114.4(19) . . ?
F72 C208 C249 117.6(19) . . ?
N12 C209 C163 99(2) . . ?
N12 C209 C189 101(2) . . ?
C163 C209 C189 111(2) . . ?
C222 C209 N12 113(3) . . ?
C222 C209 C163 115(3) . . ?
C222 C209 C189 116(3) . . ?
F88 C210 C297 111(3) . . ?
F126 C210 F88 99(3) . . ?
F126 C210 C297 116(3) . . ?
F177 C210 F88 113(3) . . ?
F177 C210 F126 101(3) . . ?
F177 C210 C297 116(3) . . ?
N18 C211 H211 126.0 . . ?
N18 C211 N40 108.0 . . ?
N40 C211 H211 126.0 . . ?
C69 N18 C211 122.8(15) . . ?
C69 N18 C212 128.2(16) . . ?
C211 N18 C212 108.0 . . ?
N18 C212 H212 126.0 . . ?
C213 C212 N18 108.0 . . ?
C213 C212 H212 126.0 . . ?
C212 C213 H213 126.0 . . ?
C212 C213 N40 108.0 . . ?
N40 C213 H213 126.0 . . ?
C211 N40 Gd12 122.9(10) . . ?
C211 N40 C213 108.0 . . ?
C213 N40 Gd12 125.9(10) . . ?
C38 C214 H21A 109.5 . . ?
C38 C214 H21B 109.5 . . ?
C38 C214 H21C 109.5 . . ?
H21A C214 H21B 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
O61 C215 C295 127(3) . . ?
O61 C215 C311 116(3) . . ?
C295 C215 C311 116(3) . . ?
F49 C216 F151 110(2) . . ?
F49 C216 C265 119(2) . . ?
F56 C216 F49 103(3) . . ?
F56 C216 F151 96(2) . . ?
F56 C216 C265 109(2) . . ?
F151 C216 C265 117(2) . . ?
O20 C217 C183 109(3) . . ?
O20 C217 C206 128(3) . . ?
O20 C217 C365 114(3) . . ?
C206 C217 C183 122(3) . . ?
C206 C217 C365 117(3) . . ?
N17 C218 N34 113(3) . . ?
N17 C218 C130 126(3) . . ?
N34 C218 C130 121(3) . . ?
F102 C219 F121 105(3) . . ?
F102 C219 F170 106(3) . . ?
F102 C219 C263 105(2) . . ?
F121 C219 F170 114(3) . . ?
F121 C219 C263 107(2) . . ?
F170 C219 C263 118(2) . . ?
C187 C220 H220 119.0 . . ?
C190 C220 C187 122(3) . . ?
C190 C220 H220 119.0 . . ?
C40 C221 H221 119.1 . . ?
C117 C221 C40 122(2) . . ?
C117 C221 H221 119.1 . . ?
C209 C222 H22A 109.5 . . ?
C209 C222 H22B 109.5 . . ?
C209 C222 H22C 109.5 . . ?
H22A C222 H22B 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C173 C223 H223 120.5 . . ?
C173 C223 C312 119(2) . . ?
C312 C223 H223 120.5 . . ?
N31 C224 C259 98(3) . . ?
N31 C224 C287 102(3) . . ?
C259 C224 C287 119(3) . . ?
C303 C224 N31 108(3) . . ?
C303 C224 C259 116(3) . . ?
C303 C224 C287 111(3) . . ?
N24 C225 H225 126.0 . . ?
N24 C225 N5 108.0 . . ?
N5 C225 H225 126.0 . . ?
C225 N24 Gd10 124.6(10) . . ?
C225 N24 C226 108.0 . . ?
C226 N24 Gd10 126.9(10) . . ?
N24 C226 H226 126.0 . . ?
C227 C226 N24 108.0 . . ?
C227 C226 H226 126.0 . . ?
C226 C227 H227 126.0 . . ?
C226 C227 N5 108.0 . . ?
N5 C227 H227 126.0 . . ?
C134 N5 C225 125.1(16) . . ?
C134 N5 C227 126.7(16) . . ?
C225 N5 C227 108.0 . . ?
C229 C228 H228 126.0 . . ?
N27 C228 H228 126.0 . . ?
N27 C228 C229 108.0 . . ?
C228 C229 H229 126.0 . . ?
C228 C229 N22 108.0 . . ?
N22 C229 H229 126.0 . . ?
C229 N22 Gd9 129.7(9) . . ?
C230 N22 Gd9 121.2(9) . . ?
C230 N22 C229 108.0 . . ?
N22 C230 H230 126.0 . . ?
N22 C230 N27 108.0 . . ?
N27 C230 H230 126.0 . . ?
C92 N27 C228 129.7(14) . . ?
C92 N27 C230 121.7(14) . . ?
C230 N27 C228 108.0 . . ?
C232 C231 H231 120.0 . . ?
C232 C231 C236 120.0 . . ?
C236 C231 H231 120.0 . . ?
C231 C232 C143 120.6(17) . . ?
C231 C232 C233 120.0 . . ?
C233 C232 C143 119.1(17) . . ?
C232 C233 H233 120.0 . . ?
C232 C233 C234 120.0 . . ?
C234 C233 H233 120.0 . . ?
N14 C234 C233 122.1(13) . . ?
N14 C234 C235 117.9(13) . . ?
C233 C234 C235 120.0 . . ?
C234 C235 H235 120.0 . . ?
C236 C235 C234 120.0 . . ?
C236 C235 H235 120.0 . . ?
N38 C236 C231 122.3(13) . . ?
N38 C236 C235 117.6(13) . . ?
C235 C236 C231 120.0 . . ?
O66 C237 C141 129(3) . . ?
O66 C237 C309 116(3) . . ?
C141 C237 C309 110(3) . . ?
C146 C238 H238 121.1 . . ?
C305 C238 C146 118(3) . . ?
C305 C238 H238 121.1 . . ?
F43 C239 F98 101(3) . . ?
F43 C239 C114 121(3) . . ?
F43 C239 F139 110(3) . . ?
F98 C239 C114 111(3) . . ?
F139 C239 F98 104(3) . . ?
F139 C239 C114 108(3) . . ?
F94 C240 C280 119(2) . . ?
F136 C240 F94 99(2) . . ?
F136 C240 C280 109(2) . . ?
F181 C240 F94 101(2) . . ?
F181 C240 F136 110(2) . . ?
F181 C240 C280 117(2) . . ?
C242 C241 H241 126.0 . . ?
N23 C241 H241 126.0 . . ?
N23 C241 C242 108.0 . . ?
C241 C242 H242 126.0 . . ?
N47 C242 C241 108.0 . . ?
N47 C242 H242 126.0 . . ?
C242 N47 Gd11 122.4(10) . . ?
C242 N47 C243 108.0 . . ?
C243 N47 Gd11 129.6(10) . . ?
N47 C243 H243 126.0 . . ?
N47 C243 N23 108.0 . . ?
N23 C243 H243 126.0 . . ?
C88 N23 C241 124.5(15) . . ?
C88 N23 C243 126.7(16) . . ?
C241 N23 C243 108.0 . . ?
F26 C244 F152 99(3) . . ?
F26 C244 C281 110(3) . . ?
F64 C244 F26 110(4) . . ?
F64 C244 F152 106(4) . . ?
F64 C244 C281 114(3) . . ?
F152 C244 C281 117(3) . . ?
C245 N45 Gd12 131.4(9) . 2_746 ?
C247 N45 Gd12 120.6(9) . 2_746 ?
C247 N45 C245 108.0 . . ?
N45 C245 H245 126.0 . . ?
N16 C245 N45 108.0 . . ?
N16 C245 H245 126.0 . . ?
C245 N16 C71 124.8(13) . . ?
C245 N16 C246 108.0 . . ?
C246 N16 C71 127.2(13) . . ?
N16 C246 H246 126.0 . . ?
N16 C246 C247 108.0 . . ?
C247 C246 H246 126.0 . . ?
N45 C247 C246 108.0 . . ?
N45 C247 H247 126.0 . . ?
C246 C247 H247 126.0 . . ?
O41 C248 C115 117(2) . . ?
O41 C248 C124 129(2) . . ?
C124 C248 C115 114(2) . . ?
O23 C249 C56 132(2) . . ?
O23 C249 C208 114(2) . . ?
C56 C249 C208 114(2) . . ?
C4 C250 H25A 109.5 . . ?
C4 C250 H25B 109.5 . . ?
C4 C250 H25C 109.5 . . ?
H25A C250 H25B 109.5 . . ?
H25A C250 H25C 109.5 . . ?
H25B C250 H25C 109.5 . . ?
O77 C251 C196 134(3) . . ?
O77 C251 C326 104(3) . . ?
C196 C251 C326 121(3) . . ?
F171 C252 C288 113(3) . . ?
F189 C252 F171 107(3) . . ?
F189 C252 F190 104(3) . . ?
F189 C252 C288 112(3) . . ?
F190 C252 F171 105(3) . . ?
F190 C252 C288 114(3) . . ?
F32 C253 C164 114.1(19) . . ?
F34 C253 F32 102.5(18) . . ?
F34 C253 C164 113.1(18) . . ?
F35 C253 F32 106.8(18) . . ?
F35 C253 F34 103(2) . . ?
F35 C253 C164 116(2) . . ?
F1A C254 C188 107(3) . . ?
F1A C254 F179 113(3) . . ?
F179 C254 C188 113(3) . . ?
F192 C254 C188 112(3) . . ?
F192 C254 F1A 97(3) . . ?
F192 C254 F179 113(3) . . ?
O68 C255 C184 119(3) . . ?
O68 C255 C191 111(3) . . ?
O68 C255 C367 128(4) . . ?
O68 C255 C368 117(3) . . ?
C184 C255 C191 127(3) . . ?
C368 C255 C367 115(4) . . ?
C102 C256 H256 123.5 . . ?
C149 C256 C102 113(3) . . ?
C149 C256 H256 123.5 . . ?
C18 C257 H25D 109.5 . . ?
C18 C257 H25E 109.5 . . ?
C18 C257 H25F 109.5 . . ?
H25D C257 H25E 109.5 . . ?
H25D C257 H25F 109.5 . . ?
H25E C257 H25F 109.5 . . ?
F128 C258 F156 94(3) . . ?
F128 C258 C262 126(3) . . ?
F128 C258 F191 101(3) . . ?
F156 C258 C262 106(3) . . ?
F191 C258 F156 103(3) . . ?
F191 C258 C262 121(3) . . ?
C180 C259 N44 112(3) . . ?
C180 C259 C224 114(4) . . ?
C180 C259 C273 112(3) . . ?
C224 C259 N44 97(3) . . ?
C273 C259 N44 105(3) . . ?
C273 C259 C224 115(3) . . ?
F122 C260 C149 113(3) . . ?
F143 C260 F122 102(3) . . ?
F143 C260 C149 109(3) . . ?
F143 C260 F158 102(3) . . ?
F158 C260 F122 112(3) . . ?
F158 C260 C149 116(3) . . ?
F137 C261 F164 109(3) . . ?
F137 C261 C277 103(3) . . ?
F164 C261 C277 110(3) . . ?
F187 C261 F137 91(3) . . ?
F187 C261 F164 125(4) . . ?
F187 C261 C277 114(4) . . ?
O48 C262 C258 116(3) . . ?
O48 C262 C282 130(3) . . ?
O48 C262 C349 117(3) . . ?
C282 C262 C258 109(3) . . ?
C282 C262 C349 112(3) . . ?
O38 C263 C219 120(2) . . ?
O38 C263 C285 125(2) . . ?
O38 C263 C382 113(2) . . ?
C285 C263 C219 115(2) . . ?
C285 C263 C382 117(3) . . ?
C194 C264 H264 119.2 . . ?
C194 C264 C294 122(4) . . ?
C294 C264 H264 119.2 . . ?
O37 C265 C216 117(2) . . ?
O37 C265 C285 128(2) . . ?
O37 C265 C361 112(3) . . ?
C285 C265 C216 114(2) . . ?
C285 C265 C361 117(3) . . ?
F108 C266 F149 103(2) . . ?
F108 C266 F196 97(3) . . ?
F108 C266 C305 111(2) . . ?
F149 C266 C305 121(3) . . ?
F196 C266 F149 106(2) . . ?
F196 C266 C305 116(2) . . ?
C5 C267 H26A 109.5 . . ?
C5 C267 H26B 109.5 . . ?
C5 C267 H26C 109.5 . . ?
H26A C267 H26B 109.5 . . ?
H26A C267 H26C 109.5 . . ?
H26B C267 H26C 109.5 . . ?
F61 C268 F82 108(3) . . ?
F61 C268 C139 116(3) . . ?
F82 C268 C139 107(3) . . ?
F172 C268 F61 103(3) . . ?
F172 C268 F82 108(3) . . ?
F172 C268 C139 114(3) . . ?
F142 C269 C298 112(3) . . ?
F144 C269 F142 107(3) . . ?
F144 C269 C298 108(3) . . ?
F153 C269 F142 107(3) . . ?
F153 C269 F144 114(4) . . ?
F153 C269 C298 109(3) . . ?
C126 C270 H27A 109.5 . . ?
C126 C270 H27B 109.5 . . ?
C126 C270 H27C 109.5 . . ?
H27A C270 H27B 109.5 . . ?
H27A C270 H27C 109.5 . . ?
H27B C270 H27C 109.5 . . ?
F113 C271 C146 115(3) . . ?
F127 C271 F113 93(3) . . ?
F127 C271 C146 110(3) . . ?
F138 C271 F113 104(3) . . ?
F138 C271 F127 112(4) . . ?
F138 C271 C146 118(3) . . ?
C165 C272 H27D 109.5 . . ?
C165 C272 H27E 109.5 . . ?
C165 C272 H27F 109.5 . . ?
H27D C272 H27E 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C259 C273 H27G 109.5 . . ?
C259 C273 H27H 109.5 . . ?
C259 C273 H27I 109.5 . . ?
H27G C273 H27H 109.5 . . ?
H27G C273 H27I 109.5 . . ?
H27H C273 H27I 109.5 . . ?
C277 C274 H274 118.3 . . ?
C277 C274 H27J 117.9 . . ?
C277 C274 C300 123(3) . . ?
C277 C274 C357 124(4) . . ?
C300 C274 H274 118.3 . . ?
C357 C274 H27J 117.9 . . ?
C17 C275 H27K 109.5 . . ?
C17 C275 H27L 109.5 . . ?
C17 C275 H27M 109.5 . . ?
H27K C275 H27L 109.5 . . ?
H27K C275 H27M 109.5 . . ?
H27L C275 H27M 109.5 . . ?
O49 C276 C125 115(2) . . ?
O49 C276 C148 130(3) . . ?
C148 C276 C125 115(3) . . ?
O86 C277 C261 112(3) . . ?
O86 C277 C274 127(3) . . ?
O86 C277 C355 109(3) . . ?
C274 C277 C261 121(3) . . ?
C274 C277 C355 121(3) . . ?
F165 C278 C81 114(3) . . ?
F180 C278 C81 111(3) . . ?
F180 C278 F165 102(3) . . ?
F184 C278 C81 117(3) . . ?
F184 C278 F165 102(3) . . ?
F184 C278 F180 110(3) . . ?
C4 C279 H27N 109.5 . . ?
C4 C279 H27O 109.5 . . ?
C4 C279 H27P 109.5 . . ?
H27N C279 H27O 109.5 . . ?
H27N C279 H27P 109.5 . . ?
H27O C279 H27P 109.5 . . ?
O44 C280 C158 127(2) . . ?
O44 C280 C240 114.1(19) . . ?
C158 C280 C240 118(2) . . ?
O62 C281 C200 131(2) . . ?
O62 C281 C244 113(3) . . ?
O62 C281 C354 114(2) . . ?
C200 C281 C244 116(3) . . ?
C200 C281 C354 114(2) . . ?
C186 C282 H282 120.5 . . ?
C262 C282 C186 119(2) . . ?
C262 C282 H282 120.5 . . ?
C17 C283 H28A 109.5 . . ?
C17 C283 H28B 109.5 . . ?
C17 C283 H28C 109.5 . . ?
H28A C283 H28B 109.5 . . ?
H28A C283 H28C 109.5 . . ?
H28B C283 H28C 109.5 . . ?
C182 C284 H28D 109.5 . . ?
C182 C284 H28E 109.5 . . ?
C182 C284 H28F 109.5 . . ?
H28D C284 H28E 109.5 . . ?
H28D C284 H28F 109.5 . . ?
H28E C284 H28F 109.5 . . ?
C263 C285 H285 119.2 . . ?
C265 C285 C263 122(2) . . ?
C265 C285 H285 119.2 . . ?
F112 C286 C190 103(3) . . ?
F167 C286 F112 108(3) . . ?
F167 C286 C190 108(3) . . ?
F173 C286 F112 107(3) . . ?
F173 C286 C190 111(3) . . ?
F173 C286 F167 117(3) . . ?
C224 C287 H28G 109.5 . . ?
C224 C287 H28H 109.5 . . ?
C224 C287 H28I 109.5 . . ?
H28G C287 H28H 109.5 . . ?
H28G C287 H28I 109.5 . . ?
H28H C287 H28I 109.5 . . ?
O64A C288 C252 113(3) . . ?
O64A C288 C335 111(4) . . ?
O64A C288 C337 126(3) . . ?
C337 C288 C252 120(3) . . ?
C337 C288 C335 122(4) . . ?
F76 C289 F91 103(2) . . ?
F76 C289 C166 117(2) . . ?
F78 C289 F76 105(2) . . ?
F78 C289 F91 102(2) . . ?
F78 C289 C166 113.7(19) . . ?
F91 C289 C166 114(2) . . ?
F104 C290 C170 114(2) . . ?
F123 C290 F104 103(2) . . ?
F123 C290 C170 117(3) . . ?
F123 C290 F183 103(3) . . ?
F183 C290 F104 108(3) . . ?
F183 C290 C170 111(2) . . ?
C126 C291 H29A 109.5 . . ?
C126 C291 H29B 109.5 . . ?
C126 C291 H29C 109.5 . . ?
H29A C291 H29B 109.5 . . ?
H29A C291 H29C 109.5 . . ?
H29B C291 H29C 109.5 . . ?
C293 C292 H292 119.6 . . ?
C293 C292 C298 121(3) . . ?
C298 C292 H292 119.6 . . ?
O84 C293 C292 130(3) . . ?
O84 C293 C351 114(3) . . ?
C292 C293 C351 115(3) . . ?
O85 C294 C264 113(8) . . ?
O85 C294 C325 111(5) . . ?
C264 C294 C325 119(4) . . ?
C198 C295 H295 122.1 . . ?
C215 C295 C198 116(3) . . ?
C215 C295 H295 122.1 . . ?
C39 C296 H29D 109.5 . . ?
C39 C296 H29E 109.5 . . ?
C39 C296 H29F 109.5 . . ?
H29D C296 H29E 109.5 . . ?
H29D C296 H29F 109.5 . . ?
H29E C296 H29F 109.5 . . ?
O81 C297 C210 116(3) . . ?
O81 C297 C306 132(4) . . ?
C306 C297 C210 112(3) . . ?
O31 C298 C269 118(3) . . ?
O31 C298 C292 125(3) . . ?
O31 C298 C352 122(3) . . ?
C292 C298 C269 116(3) . . ?
C292 C298 C352 113(3) . . ?
F107 C299 C160 113(3) . . ?
F140 C299 F107 108(3) . . ?
F140 C299 C160 112(3) . . ?
F197 C299 F107 103(3) . . ?
F197 C299 F140 107(3) . . ?
F197 C299 C160 112(3) . . ?
O57 C300 C274 126(4) . . ?
O57 C300 C321 121(3) . . ?
C274 C300 C321 112(4) . . ?
O51 C301 C306 127(5) . . ?
O51 C301 C310 101(4) . . ?
C306 C301 C310 117(4) . . ?
C202 C302 H30A 109.5 . . ?
C202 C302 H30B 109.5 . . ?
C202 C302 H30C 109.5 . . ?
H30A C302 H30B 109.5 . . ?
H30A C302 H30C 109.5 . . ?
H30B C302 H30C 109.5 . . ?
O54 N46 C163 119(2) . . ?
C54 N46 O54 125(2) . . ?
C54 N46 C163 116(2) . . ?
C224 C303 H30D 109.5 . . ?
C224 C303 H30E 109.5 . . ?
C224 C303 H30F 109.5 . . ?
H30D C303 H30E 109.5 . . ?
H30D C303 H30F 109.5 . . ?
H30E C303 H30F 109.5 . . ?
C182 C304 H30G 109.5 . . ?
C182 C304 H30H 109.5 . . ?
C182 C304 H30I 109.5 . . ?
H30G C304 H30H 109.5 . . ?
H30G C304 H30I 109.5 . . ?
H30H C304 H30I 109.5 . . ?
O1 C305 C238 128(3) . . ?
O1 C305 C266 120(3) . . ?
O1 C305 C348 104(3) . . ?
C238 C305 C266 109(2) . . ?
C238 C305 C348 128(3) . . ?
C297 C306 C301 116(4) . . ?
C297 C306 H306 122.1 . . ?
C301 C306 H306 122.1 . . ?
O13 C307 C116 125.9(19) . . ?
O13 C307 C171 116.9(17) . . ?
C116 C307 C171 117.1(19) . . ?
C5 C308 H30J 109.5 . . ?
C5 C308 H30K 109.5 . . ?
C5 C308 H30L 109.5 . . ?
H30J C308 H30K 109.5 . . ?
H30J C308 H30L 109.5 . . ?
H30K C308 H30L 109.5 . . ?
F106 C309 C237 125(4) . . ?
F106 C309 F199 102(4) . . ?
F161 C309 F106 110(4) . . ?
F161 C309 C237 115(4) . . ?
F161 C309 F199 97(4) . . ?
F199 C309 C237 103(3) . . ?
F338 C309 C237 125(3) . . ?
F338 C309 F339 98(4) . . ?
F338 C309 F340 119(4) . . ?
F339 C309 C237 109(3) . . ?
F339 C309 F340 81(3) . . ?
F340 C309 C237 112(4) . . ?
F124 C310 C301 130(4) . . ?
F201 C310 F124 98.5(18) . . ?
F201 C310 C301 113(3) . . ?
F215 C310 F124 100.4(18) . . ?
F215 C310 F201 99.7(18) . . ?
F215 C310 C301 111(4) . . ?
F207 C311 C215 115(3) . . ?
F207 C311 F208 101(3) . . ?
F208 C311 C215 116(3) . . ?
F211 C311 C215 114(3) . . ?
F211 C311 F207 104(3) . . ?
F211 C311 F208 105(3) . . ?
O29 C312 C223 128(2) . . ?
O29 C312 C313 120(2) . . ?
O29 C312 C376 117(2) . . ?
C223 C312 C313 112(2) . . ?
C223 C312 C376 115(2) . . ?
F111 C313 F154 105(3) . . ?
F111 C313 C312 115(2) . . ?
F117 C313 F111 109(3) . . ?
F117 C313 F154 103(3) . . ?
F117 C313 C312 108(2) . . ?
F154 C313 C312 117(3) . . ?
C315 C314 H314 122.3 . . ?
C384 C314 H314 122.3 . . ?
C384 C314 C315 115(4) . . ?
O75 C315 C155 110(3) . . ?
O75 C315 C314 132(4) . . ?
O75 C315 C332 119(4) . . ?
C314 C315 C155 114(3) . . ?
C314 C315 C332 107(3) . . ?
C384 O87 Gd10 136(3) . . ?
O76 C316 C128 130(3) . . ?
O76 C316 C317 114(2) . . ?
O76 C316 C372 113(3) . . ?
C128 C316 C317 116(3) . . ?
C128 C316 C372 117(3) . . ?
F95 C317 C316 109(3) . . ?
F175 C317 F95 102(3) . . ?
F175 C317 F182 102(3) . . ?
F175 C317 C316 110(3) . . ?
F182 C317 F95 122(3) . . ?
F182 C317 C316 111(3) . . ?
C201 C318 C112 110(3) . . ?
C201 C318 C320 112(3) . . ?
N28 C318 C112 102(3) . . ?
N28 C318 C201 106(3) . . ?
N28 C318 C320 101(2) . . ?
C320 C318 C112 124(3) . . ?
O83 N28 C318 126(3) . . ?
O83 N28 C319 125(2) . . ?
C319 N28 C318 107(2) . . ?
N28 C319 C50 120(2) . . ?
N33 C319 C50 129(3) . . ?
N33 C319 N28 111(2) . . ?
O59 N33 C320 116(2) . . ?
C319 N33 O59 129(2) . . ?
C319 N33 C320 114(2) . . ?
C204 C320 C123 107(2) . . ?
C204 C320 C318 114(2) . . ?
C318 C320 C123 114(2) . . ?
N33 C320 C123 105(2) . . ?
N33 C320 C204 116(2) . . ?
N33 C320 C318 100(2) . . ?
F188 C321 C300 111(4) . . ?
F188 C321 F204 92(3) . . ?
F198 C321 F188 128(4) . . ?
F198 C321 C300 116(4) . . ?
F198 C321 F204 94(3) . . ?
F204 C321 C300 106(3) . . ?
F116 C322 C194 121(4) . . ?
F116 C322 F213 99(4) . . ?
F118 C322 F116 108(4) . . ?
F118 C322 C194 114(4) . . ?
F118 C322 F213 101(4) . . ?
F213 C322 C194 111(4) . . ?
F114 C323 C107 104(2) . . ?
F114 C323 F194 101(2) . . ?
F194 C323 C107 114(2) . . ?
F205 C323 C107 113(2) . . ?
F205 C323 F114 115(3) . . ?
F205 C323 F194 109(3) . . ?
F209 C324 F210 105(4) . . ?
F209 C324 F214 116(4) . . ?
F209 C324 C384 107(5) . . ?
F210 C324 F214 107(4) . . ?
F210 C324 C384 104(5) . . ?
F214 C324 C384 116(5) . . ?
F133 C325 F176 108(4) . . ?
F133 C325 C294 112(4) . . ?
F133 C325 F202 103(4) . . ?
F176 C325 C294 108(4) . . ?
F202 C325 F176 114(5) . . ?
F202 C325 C294 111(4) . . ?
F162 C326 F166 113(3) . . ?
F162 C326 C251 114(4) . . ?
F162 C326 F193 106(3) . . ?
F166 C326 C251 115(4) . . ?
F166 C326 F193 99(3) . . ?
F193 C326 C251 109(3) . . ?
O78 C327 C328 129(5) . . ?
O78 C327 C330 114(3) . . ?
C328 C327 C330 115(3) . . ?
C327 C328 H328 118.5 . . ?
C327 C328 C329 123(4) . . ?
C329 C328 H328 118.5 . . ?
O85 C329 C328 118(4) . . ?
O85 C329 C331 119(4) . . ?
C328 C329 C331 119(4) . . ?
F216 C330 F217 108(3) . . ?
F216 C330 C327 119(3) . . ?
F216 C330 F221 97(3) . . ?
F217 C330 C327 112(3) . . ?
F217 C330 F221 102(3) . . ?
F221 C330 C327 115(3) . . ?
F218 C331 F219 109(3) . . ?
F218 C331 C329 114(4) . . ?
F218 C331 F220 103(4) . . ?
F219 C331 C329 110(3) . . ?
F220 C331 F219 112(4) . . ?
F220 C331 C329 109(3) . . ?
F222 C332 C315 115(5) . . ?
F222 C332 F226 91(4) . . ?
F223 C332 C315 112(4) . . ?
F223 C332 F222 92(4) . . ?
F223 C332 F226 115(5) . . ?
F226 C332 C315 124(5) . . ?
F224 C333 F225 103(4) . . ?
F224 C333 F227 115(4) . . ?
F224 C333 C384 110(5) . . ?
F225 C333 F227 106(4) . . ?
F225 C333 C384 107(5) . . ?
F227 C333 C384 114(5) . . ?
C288 O64A Gd10 135(2) . . ?
C336 O73A Gd10 132(2) . . ?
F51 C334 F58 110(3) . . ?
F51 C334 F148 100(3) . . ?
F51 C334 C336 118(3) . . ?
F58 C334 F148 102(3) . . ?
F58 C334 C336 114(3) . . ?
F148 C334 C336 112(3) . . ?
F228 C334 C336 111(4) . . ?
F229 C334 F228 107(4) . . ?
F229 C334 F230 103(4) . . ?
F229 C334 C336 105(4) . . ?
F230 C334 F228 95(4) . . ?
F230 C334 C336 134(4) . . ?
F231 C335 C288 118(5) . . ?
F232 C335 C288 107(5) . . ?
F232 C335 F231 109(3) . . ?
F233 C335 C288 106(5) . . ?
F233 C335 F231 108(3) . . ?
F233 C335 F232 109(3) . . ?
O73A C336 C334 114(3) . . ?
O73A C336 C337 133(3) . . ?
C337 C336 C334 113(3) . . ?
C288 C337 H337 121.0 . . ?
C336 C337 C288 118(3) . . ?
C336 C337 H337 121.0 . . ?
F234 C338 C339 110(3) . . ?
F236 C338 F234 99(3) . . ?
F236 C338 F237 101(3) . . ?
F236 C338 C339 113(3) . . ?
F237 C338 F234 114(3) . . ?
F237 C338 C339 117(3) . . ?
O81 C339 C338 120(4) . . ?
O81 C339 C341 129(4) . . ?
C341 C339 C338 108(3) . . ?
O51 C340 C341 130(4) . . ?
O51 C340 C342 119(4) . . ?
C341 C340 C342 111(3) . . ?
C339 C341 C340 117(4) . . ?
C339 C341 H341 121.3 . . ?
C340 C341 H341 121.3 . . ?
F235 C342 F238 100.0(18) . . ?
F235 C342 C340 127(4) . . ?
F235 C342 F239 99.8(18) . . ?
F238 C342 C340 117(3) . . ?
F238 C342 F239 100.3(18) . . ?
F239 C342 C340 109(4) . . ?
O67 C343 C344 130(5) . . ?
O67 C343 C346 115(4) . . ?
C344 C343 C346 112(3) . . ?
C343 C344 H344 120.0 . . ?
C345 C344 C343 120(4) . . ?
C345 C344 H344 120.0 . . ?
O77 C345 C344 128(5) . . ?
O77 C345 C347 105(5) . . ?
C344 C345 C347 124(4) . . ?
F242 C346 C343 109(3) . . ?
F243 C346 C343 112(4) . . ?
F243 C346 F242 108(4) . . ?
F244 C346 C343 110(4) . . ?
F244 C346 F242 97(4) . . ?
F244 C346 F243 117(4) . . ?
F240 C347 F241 110(4) . . ?
F240 C347 C345 113(5) . . ?
F240 C347 F245 105(4) . . ?
F241 C347 C345 120(4) . . ?
F241 C347 F245 100(4) . . ?
F245 C347 C345 108(4) . . ?
F252 C348 C305 111(4) . . ?
F252 C348 F253 103(4) . . ?
F252 C348 F254 98(4) . . ?
F253 C348 C305 118(4) . . ?
F253 C348 F254 105(4) . . ?
F254 C348 C305 119(4) . . ?
F255 C349 C262 107(3) . . ?
F255 C349 F256 97(4) . . ?
F256 C349 C262 122(3) . . ?
F257 C349 C262 117(3) . . ?
F257 C349 F255 106(4) . . ?
F257 C349 F256 106(3) . . ?
F258 C350 C186 119(4) . . ?
F259 C350 C186 111(3) . . ?
F259 C350 F258 99(4) . . ?
F259 C350 F260 103(4) . . ?
F260 C350 C186 116(3) . . ?
F260 C350 F258 106(3) . . ?
F39 C351 F129 103(2) . . ?
F39 C351 C293 117(2) . . ?
F97 C351 F39 105(2) . . ?
F97 C351 F129 106(2) . . ?
F97 C351 C293 113(3) . . ?
F129 C351 C293 112(2) . . ?
F267 C352 C298 110(3) . . ?
F268 C352 C298 113(3) . . ?
F268 C352 F267 108(4) . . ?
F269 C352 C298 107(3) . . ?
F269 C352 F267 109(4) . . ?
F269 C352 F268 110(3) . . ?
F270 C353 C170 114(4) . . ?
F270 C353 F271 104(4) . . ?
F271 C353 C170 113(4) . . ?
F272 C353 C170 117(4) . . ?
F272 C353 F270 106(4) . . ?
F272 C353 F271 102(4) . . ?
F273 C354 C281 115(2) . . ?
F274 C354 C281 109(2) . . ?
F274 C354 F273 101(2) . . ?
F275 C354 C281 115(2) . . ?
F275 C354 F273 106(3) . . ?
F275 C354 F274 110(3) . . ?
F276 C355 C277 103(4) . . ?
F276 C355 F278 89(3) . . ?
F277 C355 C277 112(3) . . ?
F277 C355 F276 118(4) . . ?
F277 C355 F278 121(4) . . ?
F278 C355 C277 112(4) . . ?
O57 C357 C274 123(4) . . ?
O57 C357 C358 122(5) . . ?
C274 C357 C358 114(5) . . ?
F279 C358 C357 112(4) . . ?
F279 C358 F281 87(4) . . ?
F280 C358 F279 129(4) . . ?
F280 C358 C357 117(4) . . ?
F280 C358 F281 93(4) . . ?
F281 C358 C357 107(4) . . ?
F282 C359 C102 113(3) . . ?
F282 C359 F283 106(3) . . ?
F283 C359 C102 117(3) . . ?
F284 C359 C102 112(3) . . ?
F284 C359 F282 102(3) . . ?
F284 C359 F283 105(3) . . ?
F285 C360 C149 112(4) . . ?
F285 C360 F286 110(5) . . ?
F286 C360 C149 119(4) . . ?
F287 C360 C149 110(4) . . ?
F287 C360 F285 101(4) . . ?
F287 C360 F286 102(4) . . ?
F288 C361 C265 118(3) . . ?
F289 C361 C265 107(3) . . ?
F289 C361 F288 106(4) . . ?
F290 C361 C265 117(4) . . ?
F290 C361 F288 109(3) . . ?
F290 C361 F289 96(4) . . ?
F291 C362 C72 109(3) . . ?
F291 C362 F292 113(4) . . ?
F291 C362 F293 97(3) . . ?
F292 C362 C72 108(3) . . ?
F293 C362 C72 114(3) . . ?
F293 C362 F292 115(4) . . ?
F109 C363 C43 114(3) . . ?
F157 C363 C43 118(4) . . ?
F157 C363 F109 99(4) . . ?
F295 C363 C43 115(3) . . ?
F295 C363 F109 121(5) . . ?
F295 C363 F157 83(4) . . ?
F297 C364 C107 105(3) . . ?
F297 C364 F299 115(4) . . ?
F298 C364 C107 112(3) . . ?
F298 C364 F297 99(4) . . ?
F298 C364 F299 113(4) . . ?
F299 C364 C107 112(3) . . ?
F300 C365 C217 116(3) . . ?
F300 C365 F301 111(4) . . ?
F301 C365 C217 114(3) . . ?
F302 C365 C217 114(3) . . ?
F302 C365 F300 106(3) . . ?
F302 C365 F301 95(3) . . ?
O79 C366 C367 129(5) . . ?
O79 C366 C369 115(4) . . ?
C367 C366 C369 113(4) . . ?
C255 C367 H367 123.2 . . ?
C366 C367 C255 114(5) . . ?
C366 C367 H367 123.2 . . ?
F304 C368 C255 107(4) . . ?
F304 C368 F306 104(4) . . ?
F304 C368 F307 115(4) . . ?
F306 C368 C255 108(5) . . ?
F307 C368 C255 117(4) . . ?
F307 C368 F306 105(3) . . ?
F303 C369 C366 105(4) . . ?
F305 C369 F303 105(3) . . ?
F305 C369 C366 122(4) . . ?
F308 C369 F303 104(3) . . ?
F308 C369 F305 110(3) . . ?
F308 C369 C366 110(4) . . ?
F113 C371 C146 115(3) . . ?
F309 C371 F113 96(3) . . ?
F309 C371 C146 111(3) . . ?
F309 C371 F310 107(4) . . ?
F310 C371 F113 104(3) . . ?
F310 C371 C146 121(3) . . ?
F314 C372 C316 106(3) . . ?
F314 C372 F315 107(4) . . ?
F315 C372 C316 111(3) . . ?
F316 C372 C316 111(3) . . ?
F316 C372 F314 106(4) . . ?
F316 C372 F315 115(4) . . ?
F99 C373 C187 111(3) . . ?
F318 C373 F99 116(3) . . ?
F318 C373 C187 103(3) . . ?
F318 C373 F319 105(4) . . ?
F319 C373 F99 114(3) . . ?
F319 C373 C187 106(3) . . ?
F320 C374 C139 109(3) . . ?
F320 C374 F322 105(4) . . ?
F321 C374 C139 122(3) . . ?
F321 C374 F320 107(3) . . ?
F321 C374 F322 103(3) . . ?
F322 C374 C139 109(3) . . ?
F323 C375 C81 109(3) . . ?
F323 C375 F324 102(3) . . ?
F324 C375 C81 117(3) . . ?
F325 C375 C81 115(3) . . ?
F325 C375 F323 104(3) . . ?
F325 C375 F324 108(3) . . ?
F326 C376 C312 113(3) . . ?
F326 C376 F328 108(4) . . ?
F327 C376 C312 118(3) . . ?
F327 C376 F326 103(3) . . ?
F327 C376 F328 102(3) . . ?
F328 C376 C312 111(3) . . ?
F329 C377 C117 112(4) . . ?
F330 C377 C117 115(3) . . ?
F330 C377 F329 108(4) . . ?
F331 C377 C117 109(3) . . ?
F331 C377 F329 105(4) . . ?
F331 C377 F330 108(4) . . ?
F332 C378 C40 110(3) . . ?
F333 C378 C40 114(3) . . ?
F333 C378 F332 100(3) . . ?
F334 C378 C40 117(3) . . ?
F334 C378 F332 110(3) . . ?
F334 C378 F333 104(3) . . ?
F335 C379 C198 118(3) . . ?
F335 C379 F337 108(3) . . ?
F336 C379 C198 114(3) . . ?
F336 C379 F335 111(3) . . ?
F336 C379 F337 96(3) . . ?
F337 C379 C198 107(3) . . ?
F341 C380 C160 109(4) . . ?
F341 C380 F342 110(5) . . ?
F341 C380 F343 110(5) . . ?
F342 C380 C160 115(4) . . ?
F342 C380 F343 102(4) . . ?
F343 C380 C160 110(4) . . ?
F344 C381 C190 104(4) . . ?
F345 C381 C190 111(4) . . ?
F345 C381 F344 104(4) . . ?
F346 C381 C190 112(4) . . ?
F346 C381 F344 105(4) . . ?
F346 C381 F345 118(4) . . ?
F347 C382 C263 105(3) . . ?
F347 C382 F349 115(4) . . ?
F348 C382 C263 107(3) . . ?
F348 C382 F347 104(4) . . ?
F348 C382 F349 109(3) . . ?
F349 C382 C263 116(3) . . ?
F350 C383 C114 106(3) . . ?
F351 C383 C114 108(3) . . ?
F351 C383 F350 103(3) . . ?
F352 C383 C114 126(4) . . ?
F352 C383 F350 108(4) . . ?
F352 C383 F351 104(3) . . ?
C314 C384 C324 119(3) . . ?
C314 C384 C333 120(3) . . ?
O87 C384 C314 125(4) . . ?
O87 C384 C324 115(4) . . ?
O87 C384 C333 110(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O6 2.384(17) . ?
Gd1 O9 2.36(2) . ?
Gd1 O11 2.474(19) . ?
Gd1 O12 2.381(17) . ?
Gd1 O21 2.38(2) . ?
Gd1 O26 2.512(18) . ?
Gd1 O29 2.352(16) . ?
Gd1 O54 2.326(17) . ?
Gd2 O2 2.417(17) . ?
Gd2 O10 2.437(19) . ?
Gd2 O23 2.388(19) . ?
Gd2 O37 2.312(18) . ?
Gd2 O38 2.341(15) . ?
Gd2 O42 2.342(17) . ?
Gd2 O44 2.480(16) . ?
Gd2 O59 2.290(18) . ?
Gd3 O4 2.350(17) . ?
Gd3 O5 2.360(16) . ?
Gd3 O13 2.349(18) . ?
Gd3 O15 2.422(15) . ?
Gd3 O16 2.352(17) . ?
Gd3 O40 2.33(2) . ?
Gd3 O55 2.408(16) . ?
Gd3 O62 2.451(17) . ?
Gd4 O3 2.364(18) . ?
Gd4 O8 2.37(2) . ?
Gd4 O14 2.368(18) . ?
Gd4 O20 2.36(2) . ?
Gd4 O32 2.297(19) . ?
Gd4 O36 2.345(19) . ?
Gd4 N13 2.48(2) . ?
Gd4 N1A 2.479(11) . ?
Gd5 O7 2.380(18) . ?
Gd5 O17 2.36(2) . ?
Gd5 O27 2.39(2) . ?
Gd5 O30 2.29(2) . ?
Gd5 O34 2.352(18) . ?
Gd5 O47 2.415(19) . ?
Gd5 O48 2.45(2) . ?
Gd5 O65 2.329(19) . ?
Gd6 O1 2.43(2) . ?
Gd6 O19 2.37(2) . ?
Gd6 O22 2.328(19) . ?
Gd6 O25 2.363(19) . ?
Gd6 O41 2.320(18) . ?
Gd6 O46 2.354(19) . ?
Gd6 N6 2.433(11) . ?
Gd6 N11 2.485(12) . ?
Gd7 O24 2.434(18) . ?
Gd7 O43 2.364(19) . ?
Gd7 O1A 2.475(18) . ?
Gd7 N29 2.496(12) . ?
Gd7 O68 2.32(2) . ?
Gd7 N41 2.43(8) 2_857 ?
Gd7 O76 2.349(18) . ?
Gd7 O79 2.39(2) . ?
Gd8 O28 2.37(2) . ?
Gd8 O39 2.42(2) . ?
Gd8 O66 2.40(2) . ?
Gd8 O69 2.45(2) . ?
Gd8 O71 2.28(2) . ?
Gd8 N19 2.531(12) . ?
Gd8 O88 2.29(2) . ?
Gd8 N37 2.404(11) 2_746 ?
Gd9 O18 2.357(19) . ?
Gd9 O33 2.33(2) . ?
Gd9 O45 2.35(2) . ?
Gd9 O53 2.39(2) . ?
Gd9 O61 2.33(2) . ?
Gd9 O63 2.30(2) . ?
Gd9 N42 2.543(12) 1_545 ?
Gd9 N22 2.422(13) . ?
Gd10 N21 2.427(14) 2_857 ?
Gd10 O75 2.30(2) . ?
Gd10 O78 2.33(2) . ?
Gd10 O85 2.33(3) . ?
Gd10 N24 2.481(14) . ?
Gd10 O87 2.32(3) . ?
Gd10 O64A 2.45(3) . ?
Gd10 O73A 2.37(3) . ?
Gd11 O31 2.32(2) . ?
Gd11 O49 2.40(2) . ?
Gd11 O51 2.44(2) . ?
Gd11 O52 2.33(2) . ?
Gd11 N36 2.384(13) . ?
Gd11 O81 2.39(2) . ?
Gd11 O84 2.30(2) . ?
Gd11 N47 2.515(15) . ?
Gd12 O35 2.35(2) . ?
Gd12 O56 2.43(3) . ?
Gd12 O57 2.30(2) . ?
Gd12 O67 2.33(2) . ?
Gd12 O77 2.48(2) . ?
Gd12 O86 2.32(2) . ?
Gd12 N40 2.503(14) . ?
Gd12 N45 2.392(13) 2_756 ?
O1 C305 1.17(3) . ?
F1 C16 1.371(15) . ?
F2 C103 1.372(14) . ?
O2 N9 1.34(3) . ?
F3 C1 1.365(14) . ?
F4 C78 1.377(15) . ?
O3 C43 1.18(3) . ?
F5 C140 1.367(15) . ?
O4 C2 1.23(3) . ?
O5 C53 1.20(3) . ?
O6 C10 1.19(3) . ?
O7 C117 1.23(3) . ?
O8 C72 1.34(3) . ?
O9 C181 1.14(3) . ?
F6 C1 1.367(15) . ?
O10 C11 1.27(3) . ?
O11 C3 1.22(3) . ?
O12 C166 1.24(3) . ?
F7 C58 1.358(15) . ?
O13 C307 1.27(3) . ?
F8 C42 1.375(14) . ?
F9 C16 1.382(15) . ?
O14 C14 1.26(3) . ?
O15 N15 1.29(3) . ?
O16 C8 1.20(3) . ?
O17 N4 1.35(3) . ?
O18 C65 1.27(3) . ?
F10 C42 1.364(15) . ?
F11 C1 1.353(14) . ?
O19 C164 1.26(3) . ?
O20 C217 1.26(3) . ?
N2 C52 1.37(3) . ?
N2 C120 1.31(3) . ?
N2 C192 1.41(3) . ?
O21 N17 1.33(3) . ?
O22 C55 1.21(3) . ?
F12 C113 1.366(15) . ?
F13 C171 1.371(15) . ?
O23 C249 1.24(3) . ?
O24 C63 1.32(3) . ?
O25 C146 1.19(3) . ?
O26 C173 1.17(3) . ?
O27 C205 1.23(3) . ?
C1 C8 1.485(15) . ?
F14 C103 1.375(14) . ?
C2 C9 1.409(15) . ?
C2 C74 1.478(15) . ?
F15 C111 1.375(15) . ?
F16 C193 1.367(15) . ?
O28 C187 1.20(4) . ?
O29 C312 1.22(3) . ?
F17 C171 1.377(14) . ?
F18 C111 1.378(15) . ?
O30 C60 1.22(3) . ?
O31 C298 1.26(4) . ?
O32 C107 1.21(3) . ?
O33 C170 1.22(3) . ?
O34 C40 1.30(3) . ?
F19 C57 1.377(15) . ?
C3 C7 1.405(15) . ?
C3 C35 1.496(15) . ?
F20 C64 1.376(15) . ?
F21 C57 1.386(15) . ?
F22 C35 1.372(15) . ?
N4 C4 1.52(4) . ?
N4 C6 1.36(4) . ?
C4 C5 1.43(5) . ?
C4 C250 1.57(5) . ?
C4 C279 1.50(4) . ?
C5 N32 1.50(4) . ?
C5 C267 1.51(5) . ?
C5 C308 1.63(4) . ?
N32 C6 1.30(4) . ?
N32 O70 1.31(3) . ?
C6 C177 1.45(3) . ?
O35 C102 1.27(4) . ?
F23 C113 1.383(15) . ?
F24 C140 1.372(15) . ?
F25 C35 1.359(15) . ?
F26 C244 1.387(14) . ?
O36 C41 1.16(3) . ?
F27 C73 1.382(15) . ?
F28 C103 1.375(14) . ?
O37 C265 1.26(3) . ?
F29 C78 1.360(15) . ?
C7 H7 0.9500 . ?
C7 C166 1.401(15) . ?
F30 C153 1.388(15) . ?
O38 C263 1.32(3) . ?
N12 O60 1.19(3) . ?
N12 C54 1.37(4) . ?
N12 C209 1.52(4) . ?
O39 C154 1.24(3) . ?
C8 C116 1.397(15) . ?
F31 C1A 1.371(15) . ?
F32 C253 1.376(15) . ?
O40 N25 1.28(3) . ?
O41 C248 1.18(3) . ?
O42 C114 1.24(3) . ?
C9 H9 0.9500 . ?
C9 C53 1.401(15) . ?
F33 C16 1.366(14) . ?
O43 C157 1.24(3) . ?
O44 C280 1.24(3) . ?
O1A C119 1.20(3) . ?
F34 C253 1.371(15) . ?
F35 C253 1.364(15) . ?
N13 C62 1.37(3) . ?
N13 C120 1.30(4) . ?
O45 C81 1.27(3) . ?
C10 C61 1.384(15) . ?
C10 C78 1.483(15) . ?
O46 C144 1.33(3) . ?
F36 C152 1.396(15) . ?
F37 C150 1.394(14) . ?
F38 C140 1.379(14) . ?
F39 C351 1.384(13) . ?
O47 C186 1.23(3) . ?
C11 C56 1.408(15) . ?
C11 C1A 1.481(15) . ?
C12 F40 1.377(14) . ?
C12 F53 1.376(14) . ?
C12 C117 1.505(14) . ?
C12 F141 1.382(14) . ?
O48 C262 1.18(3) . ?
O49 C276 1.23(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.414(15) . ?
C13 C41 1.419(15) . ?
F41 C208 1.362(15) . ?
N17 C202 1.55(4) . ?
N17 C218 1.24(4) . ?
F42 C78 1.376(15) . ?
F43 C239 1.379(14) . ?
F44 C147 1.380(14) . ?
F45 C73 1.379(15) . ?
O51 C301 1.33(7) . ?
O51 C340 1.14(6) . ?
O52 C203 1.22(4) . ?
F46 C147 1.384(15) . ?
O53 C198 1.22(3) . ?
O54 N46 1.29(3) . ?
C14 C42 1.493(15) . ?
F47 C57 1.371(15) . ?
F48 C147 1.380(15) . ?
F49 C216 1.382(14) . ?
F50 C79 1.385(14) . ?
F51 C334 1.364(15) . ?
F52 C85 1.374(14) . ?
C15 H15 0.9500 . ?
C15 C55 1.403(15) . ?
C15 C164 1.394(15) . ?
C16 C53 1.510(15) . ?
F54 C35 1.352(15) . ?
F55 C113 1.379(15) . ?
F56 C216 1.379(14) . ?
F57 C193 1.363(15) . ?
N20 C17 1.52(4) . ?
N20 C19 1.37(4) . ?
N20 O72 1.28(3) . ?
C17 C18 1.67(5) . ?
C17 C275 1.47(5) . ?
C17 C283 1.51(4) . ?
C18 N9 1.53(4) . ?
C18 C80 1.52(4) . ?
C18 C257 1.49(4) . ?
N9 C19 1.36(4) . ?
C19 C67 1.37(3) . ?
N21 C20 1.4200 . ?
N21 C22 1.4200 . ?
C20 H20 0.9500 . ?
C20 C21 1.4200 . ?
C21 H21 0.9500 . ?
C21 N30 1.4200 . ?
N30 C22 1.4200 . ?
N30 C132 1.348(18) . ?
C22 H22 0.9500 . ?
F58 C334 1.376(15) . ?
F59 C183 1.388(14) . ?
F60 C73 1.389(15) . ?
O55 C121 1.31(3) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C23 N7 1.413(17) . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C25 N8 1.379(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C27 C37 1.42(3) . ?
C28 H28 0.9500 . ?
F61 C268 1.379(14) . ?
C29 H29 0.9500 . ?
C29 N3 1.4200 . ?
C29 C31 1.4200 . ?
N3 C30 1.4200 . ?
N3 C97 1.348(17) . ?
C30 H30 0.9500 . ?
C30 N6 1.4200 . ?
N6 C31 1.4200 . ?
C31 H31 0.9500 . ?
F62 C59 1.384(14) . ?
F63 C171 1.358(14) . ?
F64 C244 1.384(14) . ?
O56 C149 1.31(4) . ?
O57 C300 1.28(5) . ?
O57 C357 1.29(8) . ?
F65 C150 1.387(14) . ?
O58 N26 1.26(3) . ?
F66 C152 1.374(15) . ?
N1A C32 1.4200 . ?
N1A C34 1.4200 . ?
C32 H32 0.9500 . ?
C32 C33 1.4200 . ?
C33 H33 0.9500 . ?
C33 N8 1.4200 . ?
N8 C34 1.4200 . ?
C34 H34 0.9500 . ?
F67 C36 1.382(14) . ?
F68 C156 1.388(14) . ?
F69 C150 1.391(15) . ?
F70 C193 1.372(15) . ?
N25 C143 1.33(4) . ?
N25 C182 1.46(4) . ?
F71 C208 1.360(15) . ?
F72 C208 1.366(15) . ?
F73 C125 1.380(15) . ?
O59 N33 1.34(3) . ?
F74 C115 1.382(14) . ?
F75 C58 1.378(15) . ?
C36 F77 1.379(14) . ?
C36 F86 1.380(14) . ?
C36 C60 1.496(15) . ?
C36 F261 1.388(14) . ?
C36 F262 1.380(15) . ?
C36 F263 1.384(14) . ?
F76 C289 1.366(15) . ?
N26 C37 1.31(4) . ?
N26 C39 1.47(4) . ?
C37 N15 1.42(4) . ?
N15 C38 1.59(3) . ?
C38 C39 1.44(4) . ?
C38 C199 1.52(4) . ?
C38 C214 1.57(4) . ?
C39 C118 1.63(4) . ?
C39 C296 1.41(4) . ?
F78 C289 1.354(15) . ?
F79 C152 1.384(15) . ?
C40 C59 1.497(14) . ?
C40 C221 1.417(15) . ?
C40 C378 1.500(14) . ?
F80 C59 1.384(14) . ?
F81 C125 1.375(15) . ?
F82 C268 1.383(14) . ?
C41 C113 1.490(15) . ?
O61 C215 1.20(4) . ?
C42 F206 1.372(15) . ?
F83 C74 1.359(15) . ?
C43 C151 1.492(14) . ?
C43 C168 1.405(15) . ?
C43 C363 1.499(15) . ?
F84 C125 1.379(15) . ?
O62 C281 1.28(3) . ?
F85 C79 1.386(14) . ?
O63 C139 1.31(3) . ?
N29 C44 1.4200 . ?
N29 C46 1.4200 . ?
C44 H44 0.9500 . ?
C44 C45 1.4200 . ?
C45 H45 0.9500 . ?
C45 N7 1.4200 . ?
N7 C46 1.4200 . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C48 N10 1.393(17) . ?
C49 H49 0.9500 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C50 C319 1.514(14) . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
F87 C79 1.382(14) . ?
C54 C101 1.49(3) . ?
C54 N46 1.27(3) . ?
O65 N44 1.34(3) . ?
O66 C237 1.13(4) . ?
O67 C188 1.31(5) . ?
O67 C343 1.22(7) . ?
F88 C210 1.383(14) . ?
N31 O74 1.21(3) . ?
N31 C185 1.46(4) . ?
N31 C224 1.53(5) . ?
C55 C147 1.493(15) . ?
C56 H56 0.9500 . ?
C56 C249 1.398(15) . ?
F89 C153 1.386(14) . ?
O68 C255 1.25(3) . ?
C57 C119 1.500(15) . ?
C58 F135 1.363(15) . ?
C58 C154 1.480(15) . ?
F90 C183 1.390(14) . ?
O69 C127 1.20(4) . ?
F91 C289 1.372(15) . ?
F92 C85 1.375(14) . ?
F93 C64 1.378(15) . ?
O71 C160 1.20(4) . ?
F94 C240 1.377(15) . ?
C59 F203 1.379(14) . ?
C60 C167 1.420(15) . ?
C61 H61 0.9500 . ?
C61 C181 1.392(15) . ?
C62 H62 0.9500 . ?
C62 C192 1.24(4) . ?
F95 C317 1.389(14) . ?
C63 C103 1.481(15) . ?
C63 C169 1.399(15) . ?
C64 C65 1.500(15) . ?
C64 F101 1.379(15) . ?
C65 C159 1.402(15) . ?
F96 C183 1.387(14) . ?
F97 C351 1.377(13) . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C66 C71 1.3900 . ?
C67 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C69 N18 1.323(17) . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 N16 1.423(18) . ?
F98 C239 1.384(14) . ?
C72 C79 1.497(14) . ?
C72 C168 1.400(15) . ?
C72 C362 1.499(14) . ?
N34 O80 1.26(3) . ?
N34 C165 1.57(4) . ?
N34 C218 1.33(4) . ?
C73 C181 1.501(15) . ?
C74 F103 1.353(15) . ?
C74 F119 1.372(15) . ?
N35 C75 1.4200 . ?
N35 C77 1.4200 . ?
N35 C179 1.352(19) . ?
C75 H75 0.9500 . ?
C75 N19 1.4200 . ?
N19 C76 1.4200 . ?
C76 H76 0.9500 . ?
C76 C77 1.4200 . ?
C77 H77 0.9500 . ?
F99 C373 1.393(14) . ?
F100 C115 1.386(14) . ?
F102 C219 1.381(14) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C86 1.406(15) . ?
C81 C278 1.496(14) . ?
C81 C375 1.498(14) . ?
N36 C82 1.4200 . ?
N36 C84 1.4200 . ?
C82 H82 0.9500 . ?
C82 C83 1.4200 . ?
C83 H83 0.9500 . ?
C83 N38 1.4200 . ?
N38 C84 1.4200 . ?
N38 C236 1.355(16) . ?
C84 H84 0.9500 . ?
C85 C157 1.486(15) . ?
C85 F195 1.387(14) . ?
C85 F311 1.387(15) . ?
C85 F312 1.386(15) . ?
C85 F313 1.380(15) . ?
C86 H86 0.9500 . ?
C86 C139 1.402(15) . ?
O75 C315 1.2602(17) . ?
O88 C190 1.31(4) . ?
F104 C290 1.388(14) . ?
C87 H87 0.9500 . ?
C87 C88 1.3900 . ?
C87 C92 1.3900 . ?
C88 C89 1.3900 . ?
C88 N23 1.366(19) . ?
C89 H89 0.9500 . ?
C89 C90 1.3900 . ?
C90 C91 1.3900 . ?
C90 C185 1.42(4) . ?
C91 H91 0.9500 . ?
C91 C92 1.3900 . ?
C92 N27 1.386(17) . ?
N37 C93 1.4200 . ?
N37 C95 1.4200 . ?
C93 H93 0.9500 . ?
C93 C94 1.4200 . ?
C94 H94 0.9500 . ?
C94 N10 1.4200 . ?
N10 C95 1.4200 . ?
C95 H95 0.9500 . ?
F105 C111 1.376(15) . ?
C96 H96 0.9500 . ?
C96 C97 1.3900 . ?
C96 C101 1.3900 . ?
C97 C98 1.3900 . ?
C98 H98 0.9500 . ?
C98 C99 1.3900 . ?
C99 C100 1.3900 . ?
C99 N1 1.373(16) . ?
C100 H100 0.9500 . ?
C100 C101 1.3900 . ?
F106 C309 1.383(14) . ?
C102 C156 1.500(14) . ?
C102 C256 1.412(15) . ?
C102 C359 1.499(14) . ?
F107 C299 1.386(14) . ?
F108 C266 1.373(15) . ?
C104 H104 0.9500 . ?
C104 N41 1.4200 . ?
C104 N1 1.4200 . ?
N41 C105 1.4200 . ?
C105 H105 0.9500 . ?
C105 C106 1.4200 . ?
C106 H106 0.9500 . ?
C106 N1 1.4200 . ?
F109 C363 1.392(16) . ?
C107 C206 1.398(15) . ?
C107 C323 1.502(14) . ?
C107 C364 1.502(14) . ?
C108 H108 0.9500 . ?
C108 N11 1.4200 . ?
C108 N39 1.4200 . ?
N11 C109 1.4200 . ?
C109 H109 0.9500 . ?
C109 C110 1.4200 . ?
C110 H110 0.9500 . ?
C110 N39 1.4200 . ?
N39 C175 1.341(16) . ?
C111 C203 1.497(15) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C112 C318 1.59(4) . ?
F110 C1A 1.371(15) . ?
F111 C313 1.377(14) . ?
O76 C316 1.23(3) . ?
O77 C251 1.37(5) . ?
O77 C345 1.17(8) . ?
C114 C158 1.389(15) . ?
C114 C239 1.492(14) . ?
C114 C383 1.492(14) . ?
C115 F115 1.376(14) . ?
C115 C248 1.489(15) . ?
C115 F246 1.379(14) . ?
C115 F247 1.380(14) . ?
C115 F248 1.384(14) . ?
C116 H116 0.9500 . ?
C116 C307 1.404(15) . ?
F112 C286 1.390(15) . ?
O78 C194 1.29(7) . ?
O78 C327 1.27(5) . ?
F113 C271 1.384(14) . ?
F113 C371 1.389(14) . ?
C117 C221 1.408(15) . ?
C117 C377 1.502(14) . ?
F114 C323 1.391(14) . ?
F116 C322 1.386(15) . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C119 C169 1.405(15) . ?
C120 H120 0.9500 . ?
F117 C313 1.375(14) . ?
C121 C140 1.494(15) . ?
C121 C200 1.404(15) . ?
F118 C322 1.384(14) . ?
O79 C172 1.18(6) . ?
O79 C366 1.36(6) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C122 C165 1.67(5) . ?
O81 C297 1.29(6) . ?
O81 C339 1.24(6) . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 C320 1.59(4) . ?
F120 C153 1.388(14) . ?
C124 H124 0.9500 . ?
C124 C144 1.407(15) . ?
C124 C248 1.400(15) . ?
O82 N43 1.30(3) . ?
C125 C276 1.481(15) . ?
F121 C219 1.384(14) . ?
C126 N43 1.45(4) . ?
C126 C182 1.58(5) . ?
C126 C270 1.52(5) . ?
C126 C291 1.39(4) . ?
F122 C260 1.387(14) . ?
C127 C142 1.400(15) . ?
C127 C193 1.488(15) . ?
O83 N28 1.23(3) . ?
C128 H128 0.9500 . ?
C128 C157 1.403(15) . ?
C128 C316 1.407(15) . ?
F123 C290 1.383(14) . ?
F124 C310 1.390(13) . ?
C129 H129 0.9500 . ?
C129 C130 1.3900 . ?
C129 C134 1.3900 . ?
C130 C131 1.3900 . ?
C130 C218 1.54(3) . ?
C131 H131 0.9500 . ?
C131 C132 1.3900 . ?
C132 C133 1.3900 . ?
C133 H133 0.9500 . ?
C133 C134 1.3900 . ?
C134 N5 1.352(19) . ?
N42 C135 1.4200 . ?
N42 C137 1.4200 . ?
C135 H135 0.9500 . ?
C135 C136 1.4200 . ?
C136 H136 0.9500 . ?
C136 N14 1.4200 . ?
N14 C137 1.4200 . ?
N14 C234 1.358(16) . ?
C137 H137 0.9500 . ?
F125 C138 1.387(14) . ?
C138 C186 1.504(14) . ?
C138 F155 1.386(14) . ?
C138 F174 1.387(14) . ?
F126 C210 1.380(14) . ?
C139 C268 1.502(15) . ?
C139 C374 1.51(3) . ?
F127 C271 1.379(14) . ?
F128 C258 1.380(14) . ?
O84 C293 1.17(4) . ?
C141 H141 0.9500 . ?
C141 C160 1.424(16) . ?
C141 C237 1.400(16) . ?
F129 C351 1.385(13) . ?
C142 H142 0.9500 . ?
C142 C154 1.398(15) . ?
F130 C151 1.386(15) . ?
C143 N43 1.42(4) . ?
C143 C232 1.45(3) . ?
F131 C197 1.376(14) . ?
F132 C195 1.28(4) . ?
F133 C325 1.389(15) . ?
F134 C195 1.41(4) . ?
F136 C240 1.373(15) . ?
C144 C150 1.494(15) . ?
F137 C261 1.388(14) . ?
C145 H14A 0.9800 . ?
C145 H14B 0.9800 . ?
C145 H14C 0.9800 . ?
C145 C202 1.54(5) . ?
F138 C271 1.377(14) . ?
C146 C238 1.405(15) . ?
C146 C271 1.497(14) . ?
C146 C371 1.502(14) . ?
C148 H148 0.9500 . ?
C148 C203 1.406(15) . ?
C148 C276 1.405(15) . ?
F139 C239 1.380(14) . ?
C149 C256 1.405(16) . ?
C149 C260 1.496(14) . ?
C149 C360 1.498(14) . ?
F140 C299 1.385(14) . ?
C150 F249 1.389(14) . ?
C150 F250 1.389(14) . ?
C150 F251 1.393(14) . ?
C151 F294 1.373(16) . ?
C151 F296 1.383(15) . ?
C152 C173 1.499(15) . ?
C153 C198 1.499(14) . ?
C155 F163 1.396(15) . ?
C155 F168 1.391(15) . ?
C155 C315 1.504(16) . ?
C155 F212 1.391(15) . ?
C156 F145 1.390(14) . ?
C156 F160 1.388(14) . ?
F142 C269 1.392(14) . ?
F143 C260 1.385(14) . ?
F144 C269 1.391(14) . ?
C158 H158 0.9500 . ?
C158 C280 1.402(15) . ?
C159 H159 0.9500 . ?
C159 C170 1.403(15) . ?
C160 C299 1.48(3) . ?
C160 C380 1.495(16) . ?
N44 C185 1.29(4) . ?
N44 C259 1.55(4) . ?
C161 C187 1.498(15) . ?
C161 F159 1.384(16) . ?
C161 F200 1.386(16) . ?
C161 F317 1.384(16) . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C162 C163 1.55(4) . ?
C163 C207 1.44(4) . ?
C163 C209 1.57(4) . ?
C163 N46 1.48(4) . ?
C164 C253 1.486(15) . ?
C165 C202 1.41(5) . ?
C165 C272 1.67(5) . ?
F146 C191 1.388(14) . ?
F147 C197 1.379(14) . ?
C166 C289 1.493(15) . ?
C167 H167 0.9500 . ?
C167 C205 1.423(15) . ?
C168 H168 0.9500 . ?
F148 C334 1.385(16) . ?
C169 H169 0.9500 . ?
F149 C266 1.382(14) . ?
C170 C290 1.499(14) . ?
C170 C353 1.501(14) . ?
C171 C307 1.495(15) . ?
C172 C184 1.407(15) . ?
C172 C197 1.493(14) . ?
C173 C223 1.397(15) . ?
C174 H174 0.9500 . ?
C174 C175 1.3900 . ?
C174 C179 1.3900 . ?
C175 C176 1.3900 . ?
C176 H176 0.9500 . ?
C176 C177 1.3900 . ?
C177 C178 1.3900 . ?
C178 H178 0.9500 . ?
C178 C179 1.3900 . ?
F150 C191 1.385(14) . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
C180 C259 1.40(5) . ?
F151 C216 1.387(14) . ?
F152 C244 1.387(14) . ?
C182 C284 1.47(4) . ?
C182 C304 1.62(4) . ?
O85 C294 1.33(8) . ?
O85 C329 1.34(6) . ?
C183 C217 1.494(14) . ?
C184 H184 0.9500 . ?
C184 C255 1.412(16) . ?
F153 C269 1.386(14) . ?
C186 C282 1.409(15) . ?
C186 C350 1.500(14) . ?
F154 C313 1.384(14) . ?
C187 C220 1.407(15) . ?
C187 C373 1.503(15) . ?
F156 C258 1.388(14) . ?
C188 C196 1.405(15) . ?
C188 C254 1.500(14) . ?
C189 H18D 0.9800 . ?
C189 H18E 0.9800 . ?
C189 H18F 0.9800 . ?
C189 C209 1.65(4) . ?
C190 C220 1.406(16) . ?
C190 C286 1.50(3) . ?
C190 C381 1.503(16) . ?
C191 F169 1.389(14) . ?
C191 C255 1.498(15) . ?
F157 C363 1.386(16) . ?
F158 C260 1.386(14) . ?
C192 H192 0.9500 . ?
C1A F178 1.359(15) . ?
C194 C264 1.407(15) . ?
C194 C322 1.494(14) . ?
C195 C205 1.505(15) . ?
C195 F185 1.28(4) . ?
C195 F264 1.41(5) . ?
C195 F265 1.29(5) . ?
C195 F266 1.27(4) . ?
C196 H196 0.9500 . ?
C196 C251 1.404(14) . ?
O86 C277 1.30(4) . ?
C197 F186 1.381(14) . ?
C198 C295 1.411(15) . ?
C198 C379 1.500(14) . ?
C199 H19A 0.9800 . ?
C199 H19B 0.9800 . ?
C199 H19C 0.9800 . ?
C200 H200 0.9500 . ?
C200 C281 1.412(15) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C201 C318 1.51(4) . ?
C202 C302 1.71(4) . ?
C204 H20D 0.9800 . ?
C204 H20E 0.9800 . ?
C204 H20F 0.9800 . ?
C204 C320 1.52(4) . ?
C206 H206 0.9500 . ?
C206 C217 1.398(15) . ?
F161 C309 1.379(14) . ?
C207 H20G 0.9800 . ?
C207 H20H 0.9800 . ?
C207 H20I 0.9800 . ?
F162 C326 1.385(14) . ?
C208 C249 1.497(15) . ?
C209 C222 1.47(4) . ?
C210 F177 1.379(14) . ?
C210 C297 1.492(14) . ?
F164 C261 1.390(14) . ?
F165 C278 1.383(14) . ?
F166 C326 1.385(14) . ?
F167 C286 1.389(14) . ?
C211 H211 0.9500 . ?
C211 N18 1.4200 . ?
C211 N40 1.4200 . ?
N18 C212 1.4200 . ?
C212 H212 0.9500 . ?
C212 C213 1.4200 . ?
C213 H213 0.9500 . ?
C213 N40 1.4200 . ?
C214 H21A 0.9800 . ?
C214 H21B 0.9800 . ?
C214 H21C 0.9800 . ?
C215 C295 1.410(15) . ?
C215 C311 1.487(15) . ?
C216 C265 1.490(14) . ?
C217 C365 1.494(14) . ?
F170 C219 1.387(14) . ?
F171 C252 1.392(14) . ?
F172 C268 1.372(14) . ?
C219 C263 1.496(14) . ?
C220 H220 0.9500 . ?
C221 H221 0.9500 . ?
C222 H22A 0.9800 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C223 H223 0.9500 . ?
C223 C312 1.410(15) . ?
C224 C259 1.53(5) . ?
C224 C287 1.61(5) . ?
C224 C303 1.49(5) . ?
F173 C286 1.387(14) . ?
C225 H225 0.9500 . ?
C225 N24 1.4200 . ?
C225 N5 1.4200 . ?
N24 C226 1.4200 . ?
C226 H226 0.9500 . ?
C226 C227 1.4200 . ?
C227 H227 0.9500 . ?
C227 N5 1.4200 . ?
C228 H228 0.9500 . ?
C228 C229 1.4200 . ?
C228 N27 1.4200 . ?
C229 H229 0.9500 . ?
C229 N22 1.4200 . ?
N22 C230 1.4200 . ?
C230 H230 0.9500 . ?
C230 N27 1.4200 . ?
C231 H231 0.9500 . ?
C231 C232 1.3900 . ?
C231 C236 1.3900 . ?
C232 C233 1.3900 . ?
C233 H233 0.9500 . ?
C233 C234 1.3900 . ?
C234 C235 1.3900 . ?
C235 H235 0.9500 . ?
C235 C236 1.3900 . ?
C237 C309 1.496(16) . ?
C238 H238 0.9500 . ?
C238 C305 1.405(15) . ?
F175 C317 1.387(14) . ?
F176 C325 1.391(14) . ?
C240 F181 1.373(15) . ?
C240 C280 1.486(15) . ?
F1A C254 1.385(14) . ?
C241 H241 0.9500 . ?
C241 C242 1.4200 . ?
C241 N23 1.4200 . ?
C242 H242 0.9500 . ?
C242 N47 1.4200 . ?
N47 C243 1.4200 . ?
C243 H243 0.9500 . ?
C243 N23 1.4200 . ?
C244 C281 1.499(14) . ?
N45 C245 1.4200 . ?
N45 C247 1.4200 . ?
C245 H245 0.9500 . ?
C245 N16 1.4200 . ?
N16 C246 1.4200 . ?
C246 H246 0.9500 . ?
C246 C247 1.4200 . ?
C247 H247 0.9500 . ?
C250 H25A 0.9800 . ?
C250 H25B 0.9800 . ?
C250 H25C 0.9800 . ?
C251 C326 1.496(14) . ?
C252 F189 1.387(14) . ?
C252 F190 1.390(14) . ?
C252 C288 1.503(16) . ?
C254 F179 1.387(14) . ?
C254 F192 1.385(14) . ?
C255 C367 1.55(7) . ?
C255 C368 1.54(6) . ?
C256 H256 0.9500 . ?
C257 H25D 0.9800 . ?
C257 H25E 0.9800 . ?
C257 H25F 0.9800 . ?
C258 C262 1.497(14) . ?
C258 F191 1.387(14) . ?
F180 C278 1.378(14) . ?
C259 C273 1.53(5) . ?
F182 C317 1.387(14) . ?
F183 C290 1.386(14) . ?
F184 C278 1.377(14) . ?
C261 F187 1.387(14) . ?
C261 C277 1.500(14) . ?
C262 C282 1.409(15) . ?
C262 C349 1.497(14) . ?
C263 C285 1.408(15) . ?
C263 C382 1.499(14) . ?
C264 H264 0.9500 . ?
C264 C294 1.412(15) . ?
C265 C285 1.402(15) . ?
C265 C361 1.494(14) . ?
C266 F196 1.379(15) . ?
C266 C305 1.496(14) . ?
C267 H26A 0.9800 . ?
C267 H26B 0.9800 . ?
C267 H26C 0.9800 . ?
F188 C321 1.384(14) . ?
C269 C298 1.497(14) . ?
C270 H27A 0.9800 . ?
C270 H27B 0.9800 . ?
C270 H27C 0.9800 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C273 H27G 0.9800 . ?
C273 H27H 0.9800 . ?
C273 H27I 0.9800 . ?
C274 H274 0.9500 . ?
C274 H27J 0.9500 . ?
C274 C277 1.405(15) . ?
C274 C300 1.413(16) . ?
C274 C357 1.44(7) . ?
C275 H27K 0.9800 . ?
C275 H27L 0.9800 . ?
C275 H27M 0.9800 . ?
C277 C355 1.502(14) . ?
F193 C326 1.389(14) . ?
C279 H27N 0.9800 . ?
C279 H27O 0.9800 . ?
C279 H27P 0.9800 . ?
F194 C323 1.392(14) . ?
C281 C354 1.495(14) . ?
C282 H282 0.9500 . ?
C283 H28A 0.9800 . ?
C283 H28B 0.9800 . ?
C283 H28C 0.9800 . ?
C284 H28D 0.9800 . ?
C284 H28E 0.9800 . ?
C284 H28F 0.9800 . ?
C285 H285 0.9500 . ?
F197 C299 1.382(14) . ?
C287 H28G 0.9800 . ?
C287 H28H 0.9800 . ?
C287 H28I 0.9800 . ?
F198 C321 1.384(14) . ?
C288 O64A 1.27(4) . ?
C288 C335 1.498(16) . ?
C288 C337 1.408(16) . ?
C291 H29A 0.9800 . ?
C291 H29B 0.9800 . ?
C291 H29C 0.9800 . ?
C292 H292 0.9500 . ?
C292 C293 1.407(15) . ?
C292 C298 1.412(16) . ?
C293 C351 1.496(15) . ?
C294 C325 1.500(14) . ?
C295 H295 0.9500 . ?
C296 H29D 0.9800 . ?
C296 H29E 0.9800 . ?
C296 H29F 0.9800 . ?
C297 C306 1.408(15) . ?
F199 C309 1.385(14) . ?
C298 C352 1.498(14) . ?
F201 C310 1.388(13) . ?
C300 C321 1.501(14) . ?
C301 C306 1.412(15) . ?
C301 C310 1.497(14) . ?
C302 H30A 0.9800 . ?
C302 H30B 0.9800 . ?
C302 H30C 0.9800 . ?
F202 C325 1.390(15) . ?
F204 C321 1.391(15) . ?
C303 H30D 0.9800 . ?
C303 H30E 0.9800 . ?
C303 H30F 0.9800 . ?
F205 C323 1.387(14) . ?
C304 H30G 0.9800 . ?
C304 H30H 0.9800 . ?
C304 H30I 0.9800 . ?
C305 C348 1.498(14) . ?
C306 H306 0.9500 . ?
C308 H30J 0.9800 . ?
C308 H30K 0.9800 . ?
C308 H30L 0.9800 . ?
C309 F338 1.378(14) . ?
C309 F339 1.382(14) . ?
C309 F340 1.385(14) . ?
C310 F215 1.388(13) . ?
F207 C311 1.376(15) . ?
C311 F208 1.377(15) . ?
C311 F211 1.370(15) . ?
C312 C313 1.490(14) . ?
C312 C376 1.498(14) . ?
F209 C324 1.385(15) . ?
F210 C324 1.390(15) . ?
C314 H314 0.9500 . ?
C314 C315 1.418(16) . ?
C314 C384 1.417(16) . ?
C315 C332 1.50(6) . ?
O87 C384 1.2602(17) . ?
C316 C317 1.501(14) . ?
C316 C372 1.500(14) . ?
C318 N28 1.47(4) . ?
C318 C320 1.54(4) . ?
N28 C319 1.38(4) . ?
C319 N33 1.22(3) . ?
N33 C320 1.45(4) . ?
C322 F213 1.391(15) . ?
C324 F214 1.394(14) . ?
C324 C384 1.505(16) . ?
F216 C330 1.381(14) . ?
F217 C330 1.382(14) . ?
F218 C331 1.387(14) . ?
C327 C328 1.409(15) . ?
C327 C330 1.495(14) . ?
F219 C331 1.390(14) . ?
C328 H328 0.9500 . ?
C328 C329 1.410(15) . ?
C329 C331 1.502(14) . ?
F220 C331 1.389(14) . ?
C330 F221 1.386(14) . ?
C332 F222 1.388(15) . ?
C332 F223 1.388(15) . ?
C332 F226 1.392(15) . ?
F224 C333 1.390(15) . ?
F225 C333 1.390(15) . ?
C333 F227 1.397(15) . ?
C333 C384 1.507(16) . ?
F228 C334 1.391(16) . ?
F229 C334 1.386(16) . ?
O73A C336 1.25(4) . ?
F230 C334 1.390(16) . ?
C334 C336 1.489(15) . ?
F231 C335 1.388(14) . ?
C335 F232 1.386(14) . ?
C335 F233 1.385(14) . ?
C336 C337 1.397(16) . ?
C337 H337 0.9500 . ?
F234 C338 1.381(14) . ?
F235 C342 1.382(13) . ?
F236 C338 1.377(14) . ?
C338 F237 1.380(14) . ?
C338 C339 1.494(14) . ?
C339 C341 1.406(15) . ?
F238 C342 1.387(13) . ?
C340 C341 1.411(15) . ?
C340 C342 1.500(14) . ?
C341 H341 0.9500 . ?
C342 F239 1.388(13) . ?
C343 C344 1.408(15) . ?
C343 C346 1.499(14) . ?
C344 H344 0.9500 . ?
C344 C345 1.405(15) . ?
F240 C347 1.386(14) . ?
F241 C347 1.386(14) . ?
F242 C346 1.388(14) . ?
C345 C347 1.495(14) . ?
C346 F243 1.387(14) . ?
C346 F244 1.386(14) . ?
F245 C347 1.389(14) . ?
F252 C348 1.385(15) . ?
C348 F253 1.385(15) . ?
C348 F254 1.386(15) . ?
F255 C349 1.383(15) . ?
F256 C349 1.383(14) . ?
C349 F257 1.382(14) . ?
F258 C350 1.386(14) . ?
C350 F259 1.386(14) . ?
C350 F260 1.386(14) . ?
F267 C352 1.392(14) . ?
F268 C352 1.391(14) . ?
C352 F269 1.388(14) . ?
F270 C353 1.389(15) . ?
C353 F271 1.389(15) . ?
C353 F272 1.388(15) . ?
C354 F273 1.384(14) . ?
C354 F274 1.384(14) . ?
C354 F275 1.379(14) . ?
F276 C355 1.386(15) . ?
F277 C355 1.385(14) . ?
C355 F278 1.388(14) . ?
F279 C358 1.386(14) . ?
F280 C358 1.384(14) . ?
C357 C358 1.500(14) . ?
F281 C358 1.390(15) . ?
F282 C359 1.388(14) . ?
F283 C359 1.389(14) . ?
F284 C359 1.387(14) . ?
F285 C360 1.389(15) . ?
F286 C360 1.389(14) . ?
C360 F287 1.388(15) . ?
C361 F288 1.384(14) . ?
C361 F289 1.383(14) . ?
C361 F290 1.383(14) . ?
F291 C362 1.381(14) . ?
F292 C362 1.387(14) . ?
C362 F293 1.384(14) . ?
C363 F295 1.386(15) . ?
F297 C364 1.389(15) . ?
F298 C364 1.389(15) . ?
F299 C364 1.391(14) . ?
F300 C365 1.387(14) . ?
C365 F301 1.388(14) . ?
C365 F302 1.386(14) . ?
F303 C369 1.383(14) . ?
F304 C368 1.388(15) . ?
F305 C369 1.381(14) . ?
C366 C367 1.406(15) . ?
C366 C369 1.495(14) . ?
F306 C368 1.390(15) . ?
C367 H367 0.9500 . ?
C368 F307 1.388(15) . ?
C369 F308 1.379(14) . ?
C371 F309 1.382(15) . ?
C371 F310 1.384(14) . ?
F314 C372 1.386(14) . ?
F315 C372 1.387(14) . ?
C372 F316 1.385(14) . ?
F318 C373 1.389(16) . ?
F319 C373 1.390(14) . ?
F320 C374 1.380(14) . ?
F321 C374 1.379(14) . ?
C374 F322 1.386(15) . ?
F323 C375 1.381(14) . ?
F324 C375 1.383(14) . ?
C375 F325 1.378(14) . ?
F326 C376 1.387(15) . ?
C376 F327 1.384(14) . ?
C376 F328 1.388(14) . ?
F329 C377 1.383(14) . ?
C377 F330 1.383(14) . ?
C377 F331 1.383(14) . ?
F332 C378 1.386(14) . ?
F333 C378 1.385(14) . ?
F334 C378 1.383(14) . ?
F335 C379 1.387(14) . ?
C379 F336 1.386(14) . ?
C379 F337 1.391(14) . ?
F341 C380 1.386(15) . ?
C380 F342 1.387(15) . ?
C380 F343 1.387(15) . ?
F344 C381 1.394(15) . ?
F345 C381 1.393(15) . ?
F346 C381 1.391(14) . ?
F347 C382 1.386(14) . ?
F348 C382 1.385(15) . ?
F349 C382 1.390(14) . ?
F350 C383 1.382(14) . ?
F351 C383 1.381(14) . ?
C383 F352 1.381(14) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O6 C10 C61 -3(5) . . . . ?
Gd1 O6 C10 C78 176.2(17) . . . . ?
Gd1 O9 C181 C61 1(6) . . . . ?
Gd1 O9 C181 C73 -173.7(17) . . . . ?
Gd1 O11 C3 C7 33(5) . . . . ?
Gd1 O11 C3 C35 -162.3(16) . . . . ?
Gd1 O12 C166 C7 -23(5) . . . . ?
Gd1 O12 C166 C289 166.6(16) . . . . ?
Gd1 O21 N17 C202 -92(3) . . . . ?
Gd1 O21 N17 C218 94(4) . . . . ?
Gd1 O26 C173 C152 -173.6(18) . . . . ?
Gd1 O26 C173 C223 -2(6) . . . . ?
Gd1 O29 C312 C223 -20(5) . . . . ?
Gd1 O29 C312 C313 157(2) . . . . ?
Gd1 O29 C312 C376 157(2) . . . . ?
Gd1 O54 N46 C54 105(3) . . . . ?
Gd1 O54 N46 C163 -86(3) . . . . ?
Gd2 O2 N9 C18 -95(3) . . . . ?
Gd2 O2 N9 C19 90(3) . . . . ?
Gd2 O10 C11 C56 -2(5) . . . . ?
Gd2 O10 C11 C1A -162.3(16) . . . . ?
Gd2 O23 C249 C56 -25(5) . . . . ?
Gd2 O23 C249 C208 161.7(15) . . . . ?
Gd2 O37 C265 C216 173(2) . . . . ?
Gd2 O37 C265 C285 2(5) . . . . ?
Gd2 O37 C265 C361 -160(3) . . . . ?
Gd2 O38 C263 C219 -173(2) . . . . ?
Gd2 O38 C263 C285 9(5) . . . . ?
Gd2 O38 C263 C382 162(3) . . . . ?
Gd2 O42 C114 C158 -11(5) . . . . ?
Gd2 O42 C114 C239 155(2) . . . . ?
Gd2 O42 C114 C383 154(2) . . . . ?
Gd2 O44 C280 C158 12(5) . . . . ?
Gd2 O44 C280 C240 -158.5(16) . . . . ?
Gd2 O59 N33 C319 95(3) . . . . ?
Gd2 O59 N33 C320 -94(3) . . . . ?
Gd3 O4 C2 C9 -16(5) . . . . ?
Gd3 O4 C2 C74 164.6(16) . . . . ?
Gd3 O5 C53 C9 28(5) . . . . ?
Gd3 O5 C53 C16 -162.3(15) . . . . ?
Gd3 O13 C307 C116 -12(4) . . . . ?
Gd3 O13 C307 C171 165.0(14) . . . . ?
Gd3 O15 N15 C37 -103(3) . . . . ?
Gd3 O15 N15 C38 92(2) . . . . ?
Gd3 O16 C8 C1 -158.7(15) . . . . ?
Gd3 O16 C8 C116 22(4) . . . . ?
Gd3 O40 N25 C143 -84(4) . . . . ?
Gd3 O40 N25 C182 96(3) . . . . ?
Gd3 O55 C121 C140 169.8(17) . . . . ?
Gd3 O55 C121 C200 -4(6) . . . . ?
Gd3 O62 C281 C200 3(6) . . . . ?
Gd3 O62 C281 C244 178(3) . . . . ?
Gd3 O62 C281 C354 -161(2) . . . . ?
Gd4 O3 C43 C151 -178(2) . . . . ?
Gd4 O3 C43 C168 17(6) . . . . ?
Gd4 O3 C43 C363 -167(2) . . . . ?
Gd4 O8 C72 C79 156(3) . . . . ?
Gd4 O8 C72 C168 -20(5) . . . . ?
Gd4 O8 C72 C362 171(2) . . . . ?
Gd4 O14 C14 C13 -17(4) . . . . ?
Gd4 O14 C14 C42 165.0(15) . . . . ?
Gd4 O20 C217 C183 180(2) . . . . ?
Gd4 O20 C217 C206 -9(5) . . . . ?
Gd4 O20 C217 C365 159(2) . . . . ?
Gd4 O32 C107 C206 -6(5) . . . . ?
Gd4 O32 C107 C323 -179.0(19) . . . . ?
Gd4 O32 C107 C364 168(3) . . . . ?
Gd4 O36 C41 C13 8(5) . . . . ?
Gd4 O36 C41 C113 -174.7(15) . . . . ?
Gd4 N13 C62 C192 172(2) . . . . ?
Gd4 N13 C120 N2 -174.3(18) . . . . ?
Gd4 N1A C32 C33 -165.9(13) . . . . ?
Gd4 N1A C34 N8 165.6(13) . . . . ?
Gd5 O7 C117 C12 -154.1(18) . . . . ?
Gd5 O7 C117 C221 21(5) . . . . ?
Gd5 O7 C117 C377 -159(2) . . . . ?
Gd5 O17 N4 C4 97(3) . . . . ?
Gd5 O17 N4 C6 -96(3) . . . . ?
Gd5 O27 C205 C167 -17(5) . . . . ?
Gd5 O27 C205 C195 166.3(19) . . . . ?
Gd5 O30 C60 C36 -156.5(17) . . . . ?
Gd5 O30 C60 C167 23(5) . . . . ?
Gd5 O34 C40 C59 171(2) . . . . ?
Gd5 O34 C40 C221 -3(5) . . . . ?
Gd5 O34 C40 C378 167(2) . . . . ?
Gd5 O47 C186 C138 -171(3) . . . . ?
Gd5 O47 C186 C282 -6(7) . . . . ?
Gd5 O47 C186 C350 161(3) . . . . ?
Gd5 O48 C262 C258 -158(2) . . . . ?
Gd5 O48 C262 C282 -5(7) . . . . ?
Gd5 O48 C262 C349 168(3) . . . . ?
Gd5 O65 N44 C185 -95(4) . . . . ?
Gd5 O65 N44 C259 106(3) . . . . ?
Gd6 O1 C305 C238 1(7) . . . . ?
Gd6 O1 C305 C266 159(2) . . . . ?
Gd6 O1 C305 C348 -172(3) . . . . ?
Gd6 O19 C164 C15 -12(5) . . . . ?
Gd6 O19 C164 C253 164.2(15) . . . . ?
Gd6 O22 C55 C15 7(5) . . . . ?
Gd6 O22 C55 C147 -171.1(15) . . . . ?
Gd6 O25 C146 C238 17(7) . . . . ?
Gd6 O25 C146 C271 -161(2) . . . . ?
Gd6 O25 C146 C371 180(2) . . . . ?
Gd6 O41 C248 C115 -176.5(18) . . . . ?
Gd6 O41 C248 C124 -3(6) . . . . ?
Gd6 O46 C144 C124 -17(4) . . . . ?
Gd6 O46 C144 C150 152.6(17) . . . . ?
Gd6 N6 C31 C29 177.8(14) . . . . ?
Gd6 N11 C109 C110 -162.8(14) . . . . ?
Gd7 O24 C63 C103 168.7(15) . . . . ?
Gd7 O24 C63 C169 0(4) . . . . ?
Gd7 O43 C157 C85 172.0(17) . . . . ?
Gd7 O43 C157 C128 1(6) . . . . ?
Gd7 O1A C119 C57 -161.0(17) . . . . ?
Gd7 O1A C119 C169 16(5) . . . . ?
Gd7 N29 C44 C45 -162.4(13) . . . . ?
Gd7 N29 C46 N7 163.9(12) . . . . ?
Gd7 O68 C255 C184 5(5) . . . . ?
Gd7 O68 C255 C191 -159(2) . . . . ?
Gd7 O68 C255 C367 23(6) . . . . ?
Gd7 O68 C255 C368 -160(3) . . . . ?
Gd7 N41 C105 C106 165.7(14) 2_847 . . . ?
Gd7 O76 C316 C128 13(6) . . . . ?
Gd7 O76 C316 C317 -173(2) . . . . ?
Gd7 O76 C316 C372 -167(2) . . . . ?
Gd7 O79 C172 C184 28(9) . . . . ?
Gd7 O79 C172 C197 171(2) . . . . ?
Gd7 O79 C366 C367 -22(12) . . . . ?
Gd7 O79 C366 C369 178(3) . . . . ?
Gd8 O28 C187 C161 178(3) . . . . ?
Gd8 O28 C187 C220 4(6) . . . . ?
Gd8 O28 C187 C373 159(2) . . . . ?
Gd8 O39 C154 C58 176.8(17) . . . . ?
Gd8 O39 C154 C142 -3(5) . . . . ?
Gd8 O66 C237 C141 27(8) . . . . ?
Gd8 O66 C237 C309 179(2) . . . . ?
Gd8 O69 C127 C142 12(6) . . . . ?
Gd8 O69 C127 C193 -164.0(18) . . . . ?
Gd8 O71 C160 C141 16(7) . . . . ?
Gd8 O71 C160 C299 -167(2) . . . . ?
Gd8 O71 C160 C380 -160(3) . . . . ?
Gd8 N19 C76 C77 -167.5(14) . . . . ?
Gd8 O88 C190 C220 10(6) . . . . ?
Gd8 O88 C190 C286 -178(2) . . . . ?
Gd8 O88 C190 C381 -165(3) . . . . ?
Gd8 N37 C93 C94 171.3(15) 2_756 . . . ?
Gd8 N37 C95 N10 -171.3(15) 2_756 . . . ?
Gd9 O18 C65 C64 -170.7(19) . . . . ?
Gd9 O18 C65 C159 20(6) . . . . ?
Gd9 O33 C170 C159 -7(6) . . . . ?
Gd9 O33 C170 C290 162.8(18) . . . . ?
Gd9 O33 C170 C353 157(3) . . . . ?
Gd9 O45 C81 C86 -19(5) . . . . ?
Gd9 O45 C81 C278 163(2) . . . . ?
Gd9 O45 C81 C375 168(2) . . . . ?
Gd9 O53 C198 C153 -168(3) . . . . ?
Gd9 O53 C198 C295 9(7) . . . . ?
Gd9 O53 C198 C379 179(3) . . . . ?
Gd9 O61 C215 C295 22(8) . . . . ?
Gd9 O61 C215 C311 -167(2) . . . . ?
Gd9 O63 C139 C86 1(5) . . . . ?
Gd9 O63 C139 C268 -173(2) . . . . ?
Gd9 O63 C139 C374 -177(2) . . . . ?
Gd9 N42 C135 C136 178.7(14) 1_565 . . . ?
Gd9 N42 C137 N14 -178.7(15) 1_565 . . . ?
Gd9 N22 C230 N27 169.0(13) . . . . ?
Gd10 N21 C20 C21 165.3(16) 2_847 . . . ?
Gd10 N21 C22 N30 -165.8(16) 2_847 . . . ?
Gd10 O75 C315 C155 174(3) . . . . ?
Gd10 O75 C315 C314 20(8) . . . . ?
Gd10 O75 C315 C332 -179(3) . . . . ?
Gd10 O78 C194 C264 -2(17) . . . . ?
Gd10 O78 C194 C322 172(3) . . . . ?
Gd10 O78 C327 C328 15(13) . . . . ?
Gd10 O78 C327 C330 179(3) . . . . ?
Gd10 O85 C294 C264 -52(10) . . . . ?
Gd10 O85 C294 C325 171(3) . . . . ?
Gd10 O85 C329 C328 -3(11) . . . . ?
Gd10 O85 C329 C331 -160(3) . . . . ?
Gd10 N24 C226 C227 172.0(18) . . . . ?
Gd10 O87 C384 C314 -19(9) . . . . ?
Gd10 O87 C384 C324 165(3) . . . . ?
Gd10 O87 C384 C333 -173(4) . . . . ?
Gd10 O73A C336 C334 -162.9(19) . . . . ?
Gd10 O73A C336 C337 20(7) . . . . ?
Gd11 O31 C298 C269 -176(3) . . . . ?
Gd11 O31 C298 C292 9(7) . . . . ?
Gd11 O31 C298 C352 -170(3) . . . . ?
Gd11 O49 C276 C125 167.4(17) . . . . ?
Gd11 O49 C276 C148 -16(6) . . . . ?
Gd11 O51 C301 C306 -29(10) . . . . ?
Gd11 O51 C301 C310 -164(3) . . . . ?
Gd11 O51 C340 C341 1(16) . . . . ?
Gd11 O51 C340 C342 168(3) . . . . ?
Gd11 O52 C203 C111 -165.4(18) . . . . ?
Gd11 O52 C203 C148 23(6) . . . . ?
Gd11 N36 C82 C83 -156.3(15) . . . . ?
Gd11 N36 C84 N38 160.0(14) . . . . ?
Gd11 O81 C297 C210 164(3) . . . . ?
Gd11 O81 C297 C306 -15(14) . . . . ?
Gd11 O81 C339 C338 168(3) . . . . ?
Gd11 O81 C339 C341 -33(14) . . . . ?
Gd11 O84 C293 C292 -22(6) . . . . ?
Gd11 O84 C293 C351 153.7(19) . . . . ?
Gd11 N47 C243 N23 179.8(17) . . . . ?
Gd12 O35 C102 C156 -165.8(19) . . . . ?
Gd12 O35 C102 C256 19(6) . . . . ?
Gd12 O35 C102 C359 -169(2) . . . . ?
Gd12 O56 C149 C256 3(6) . . . . ?
Gd12 O56 C149 C260 174(2) . . . . ?
Gd12 O56 C149 C360 177(3) . . . . ?
Gd12 O57 C300 C274 6(11) . . . . ?
Gd12 O57 C300 C321 170(3) . . . . ?
Gd12 O57 C357 C274 8(13) . . . . ?
Gd12 O57 C357 C358 -169(3) . . . . ?
Gd12 O67 C188 C196 -21(10) . . . . ?
Gd12 O67 C188 C254 173(3) . . . . ?
Gd12 O67 C343 C344 15(17) . . . . ?
Gd12 O67 C343 C346 175(3) . . . . ?
Gd12 O77 C251 C196 8(12) . . . . ?
Gd12 O77 C251 C326 -166(3) . . . . ?
Gd12 O77 C345 C344 29(17) . . . . ?
Gd12 O77 C345 C347 -171(3) . . . . ?
Gd12 O86 C277 C261 179(2) . . . . ?
Gd12 O86 C277 C274 -2(5) . . . . ?
Gd12 O86 C277 C355 -160(2) . . . . ?
Gd12 N45 C245 N16 -179.9(17) 2_746 . . . ?
Gd12 N45 C247 C246 179.9(15) 2_746 . . . ?
O1 C305 C348 F252 -177(5) . . . . ?
O1 C305 C348 F253 -58(5) . . . . ?
O1 C305 C348 F254 71(6) . . . . ?
F1 C16 C53 O5 90(3) . . . . ?
F1 C16 C53 C9 -99(3) . . . . ?
O2 N9 C19 N20 -179(2) . . . . ?
O2 N9 C19 C67 7(5) . . . . ?
F3 C1 C8 O16 23(3) . . . . ?
F3 C1 C8 C116 -158(2) . . . . ?
O3 C43 C151 F130 -50(5) . . . . ?
O3 C43 C151 F294 56(4) . . . . ?
O3 C43 C151 F296 173(3) . . . . ?
O3 C43 C168 C72 -2(6) . . . . ?
O3 C43 C363 F109 -109(5) . . . . ?
O3 C43 C363 F157 7(5) . . . . ?
O3 C43 C363 F295 104(5) . . . . ?
O4 C2 C9 C53 6(5) . . . . ?
O4 C2 C74 F83 -46(4) . . . . ?
O4 C2 C74 F103 -174(2) . . . . ?
O4 C2 C74 F119 71(3) . . . . ?
O6 C10 C61 C181 -6(6) . . . . ?
O6 C10 C78 F4 40(4) . . . . ?
O6 C10 C78 F29 168(3) . . . . ?
O6 C10 C78 F42 -69(4) . . . . ?
O7 C117 C221 C40 4(5) . . . . ?
O7 C117 C377 F329 -5(5) . . . . ?
O7 C117 C377 F330 118(4) . . . . ?
O7 C117 C377 F331 -120(4) . . . . ?
O8 C72 C79 F50 46(5) . . . . ?
O8 C72 C79 F85 -73(4) . . . . ?
O8 C72 C79 F87 180(3) . . . . ?
O8 C72 C168 C43 3(5) . . . . ?
O8 C72 C362 F291 163(3) . . . . ?
O8 C72 C362 F292 -75(4) . . . . ?
O8 C72 C362 F293 56(4) . . . . ?
F6 C1 C8 O16 -90(3) . . . . ?
F6 C1 C8 C116 89(3) . . . . ?
O10 C11 C56 C249 16(5) . . . . ?
O10 C11 C1A F31 5(3) . . . . ?
O10 C11 C1A F110 133(3) . . . . ?
O10 C11 C1A F178 -109(3) . . . . ?
O11 C3 C7 C166 -14(6) . . . . ?
O11 C3 C35 F22 161(3) . . . . ?
O11 C3 C35 F25 34(4) . . . . ?
O11 C3 C35 F54 -84(3) . . . . ?
O12 C166 C289 F76 94(3) . . . . ?
O12 C166 C289 F78 -30(4) . . . . ?
O12 C166 C289 F91 -146(3) . . . . ?
F7 C58 C154 O39 52(4) . . . . ?
F7 C58 C154 C142 -128(3) . . . . ?
F9 C16 C53 O5 -22(3) . . . . ?
F9 C16 C53 C9 149(2) . . . . ?
O14 C14 C42 F8 48(3) . . . . ?
O14 C14 C42 F10 -68(3) . . . . ?
O14 C14 C42 F206 169(2) . . . . ?
O15 N15 C38 C39 -178(2) . . . . ?
O15 N15 C38 C199 -53(3) . . . . ?
O15 N15 C38 C214 65(3) . . . . ?
O16 C8 C116 C307 4(5) . . . . ?
O17 N4 C4 C5 -169(2) . . . . ?
O17 N4 C4 C250 73(3) . . . . ?
O17 N4 C4 C279 -43(4) . . . . ?
O17 N4 C6 N32 -174(3) . . . . ?
O17 N4 C6 C177 4(5) . . . . ?
O18 C65 C159 C170 -9(6) . . . . ?
F11 C1 C8 O16 150(2) . . . . ?
F11 C1 C8 C116 -31(3) . . . . ?
O19 C164 C253 F32 -69(3) . . . . ?
O19 C164 C253 F34 47(3) . . . . ?
O19 C164 C253 F35 166(2) . . . . ?
O20 C217 C365 F300 -167(3) . . . . ?
O20 C217 C365 F301 63(4) . . . . ?
O20 C217 C365 F302 -44(4) . . . . ?
O21 N17 C202 C145 79(3) . . . . ?
O21 N17 C202 C165 -157(3) . . . . ?
O21 N17 C202 C302 -41(4) . . . . ?
O21 N17 C218 N34 175(3) . . . . ?
O21 N17 C218 C130 -12(6) . . . . ?
O22 C55 C147 F44 -172(2) . . . . ?
O22 C55 C147 F46 -52(3) . . . . ?
O22 C55 C147 F48 61(3) . . . . ?
F13 C171 C307 O13 88(3) . . . . ?
F13 C171 C307 C116 -95(3) . . . . ?
O24 C63 C103 F2 59(3) . . . . ?
O24 C63 C103 F14 -63(3) . . . . ?
O24 C63 C103 F28 171(2) . . . . ?
O24 C63 C169 C119 -9(4) . . . . ?
O25 C146 C238 C305 4(7) . . . . ?
O25 C146 C271 F113 -175(3) . . . . ?
O25 C146 C271 F127 81(4) . . . . ?
O25 C146 C271 F138 -50(5) . . . . ?
O25 C146 C371 F113 164(4) . . . . ?
O25 C146 C371 F309 56(5) . . . . ?
O25 C146 C371 F310 -71(5) . . . . ?
O26 C173 C223 C312 16(6) . . . . ?
C1 C8 C116 C307 -175(2) . . . . ?
C2 C9 C53 O5 -11(5) . . . . ?
C2 C9 C53 C16 179(3) . . . . ?
F15 C111 C203 O52 -169(3) . . . . ?
F15 C111 C203 C148 4(4) . . . . ?
O28 C187 C220 C190 -15(7) . . . . ?
O28 C187 C373 F99 -72(4) . . . . ?
O28 C187 C373 F318 162(4) . . . . ?
O28 C187 C373 F319 52(4) . . . . ?
O29 C312 C313 F111 70(4) . . . . ?
O29 C312 C313 F117 -51(4) . . . . ?
O29 C312 C313 F154 -166(3) . . . . ?
O29 C312 C376 F326 -118(4) . . . . ?
O29 C312 C376 F327 2(5) . . . . ?
O29 C312 C376 F328 120(4) . . . . ?
F17 C171 C307 O13 -24(3) . . . . ?
F17 C171 C307 C116 153(2) . . . . ?
F18 C111 C203 O52 68(4) . . . . ?
F18 C111 C203 C148 -119(3) . . . . ?
O30 C60 C167 C205 0(5) . . . . ?
O31 C298 C352 F267 97(5) . . . . ?
O31 C298 C352 F268 -143(4) . . . . ?
O31 C298 C352 F269 -21(6) . . . . ?
O32 C107 C206 C217 8(5) . . . . ?
O32 C107 C323 F114 -103(3) . . . . ?
O32 C107 C323 F194 7(4) . . . . ?
O32 C107 C323 F205 132(3) . . . . ?
O32 C107 C364 F297 87(5) . . . . ?
O32 C107 C364 F298 -167(4) . . . . ?
O32 C107 C364 F299 -39(5) . . . . ?
O33 C170 C290 F104 -63(4) . . . . ?
O33 C170 C290 F123 177(3) . . . . ?
O33 C170 C290 F183 60(4) . . . . ?
O33 C170 C353 F270 -107(5) . . . . ?
O33 C170 C353 F271 11(6) . . . . ?
O33 C170 C353 F272 129(5) . . . . ?
O34 C40 C59 F62 35(4) . . . . ?
O34 C40 C59 F80 154(3) . . . . ?
O34 C40 C59 F203 -77(4) . . . . ?
O34 C40 C221 C117 -14(5) . . . . ?
O34 C40 C378 F332 78(4) . . . . ?
O34 C40 C378 F333 -171(4) . . . . ?
O34 C40 C378 F334 -50(4) . . . . ?
F19 C57 C119 O1A 75(3) . . . . ?
F19 C57 C119 C169 -102(3) . . . . ?
C3 C7 C166 O12 8(6) . . . . ?
C3 C7 C166 C289 179(3) . . . . ?
F20 C64 C65 O18 8(4) . . . . ?
F20 C64 C65 C159 178(3) . . . . ?
F21 C57 C119 O1A -168(2) . . . . ?
F21 C57 C119 C169 14(3) . . . . ?
N4 C4 C5 N32 -26(3) . . . . ?
N4 C4 C5 C267 91(3) . . . . ?
N4 C4 C5 C308 -139(2) . . . . ?
N4 C6 C177 C176 -30(4) . . . . ?
N4 C6 C177 C178 151(3) . . . . ?
C4 N4 C6 N32 -7(4) . . . . ?
C4 N4 C6 C177 171(3) . . . . ?
C4 C5 N32 C6 27(4) . . . . ?
C4 C5 N32 O70 -166(3) . . . . ?
C5 N32 C6 N4 -12(4) . . . . ?
C5 N32 C6 C177 170(3) . . . . ?
N32 C6 C177 C176 147(3) . . . . ?
N32 C6 C177 C178 -31(4) . . . . ?
C6 N4 C4 C5 23(3) . . . . ?
C6 N4 C4 C250 -95(3) . . . . ?
C6 N4 C4 C279 149(3) . . . . ?
C6 C177 C178 C179 178.6(19) . . . . ?
O35 C102 C156 F68 49(4) . . . . ?
O35 C102 C156 F145 -66(4) . . . . ?
O35 C102 C156 F160 168(3) . . . . ?
O35 C102 C256 C149 1(6) . . . . ?
O35 C102 C359 F282 -159(4) . . . . ?
O35 C102 C359 F283 -36(5) . . . . ?
O35 C102 C359 F284 86(5) . . . . ?
F26 C244 C281 O62 -42(5) . . . . ?
F26 C244 C281 C200 134(4) . . . . ?
O36 C41 C113 F12 68(3) . . . . ?
O36 C41 C113 F23 -42(3) . . . . ?
O36 C41 C113 F55 -172(2) . . . . ?
F27 C73 C181 O9 54(4) . . . . ?
F27 C73 C181 C61 -121(3) . . . . ?
O37 C265 C285 C263 6(6) . . . . ?
O37 C265 C361 F288 154(4) . . . . ?
O37 C265 C361 F289 -86(4) . . . . ?
O37 C265 C361 F290 21(5) . . . . ?
C7 C3 C35 F22 -33(4) . . . . ?
C7 C3 C35 F25 -159(3) . . . . ?
C7 C3 C35 F54 82(3) . . . . ?
C7 C166 C289 F76 -78(3) . . . . ?
C7 C166 C289 F78 158(3) . . . . ?
C7 C166 C289 F91 42(4) . . . . ?
F30 C153 C198 O53 -80(6) . . . . ?
F30 C153 C198 C295 103(6) . . . . ?
O38 C263 C285 C265 -11(5) . . . . ?
O38 C263 C382 F347 64(4) . . . . ?
O38 C263 C382 F348 174(4) . . . . ?
O38 C263 C382 F349 -64(5) . . . . ?
N12 C54 C101 C96 17(3) . . . . ?
N12 C54 C101 C100 -162(2) . . . . ?
N12 C54 N46 O54 -178(2) . . . . ?
N12 C54 N46 C163 13(3) . . . . ?
C8 C116 C307 O13 -10(4) . . . . ?
C8 C116 C307 C171 173(2) . . . . ?
O40 N25 C143 N43 172(3) . . . . ?
O40 N25 C143 C232 -13(5) . . . . ?
O40 N25 C182 C126 -160(3) . . . . ?
O40 N25 C182 C284 -32(4) . . . . ?
O40 N25 C182 C304 89(3) . . . . ?
O42 C114 C158 C280 -11(5) . . . . ?
O42 C114 C239 F43 -55(4) . . . . ?
O42 C114 C239 F98 -172(3) . . . . ?
O42 C114 C239 F139 74(4) . . . . ?
O42 C114 C383 F350 -68(4) . . . . ?
O42 C114 C383 F351 42(5) . . . . ?
O42 C114 C383 F352 165(4) . . . . ?
C9 C2 C74 F83 135(3) . . . . ?
C9 C2 C74 F103 7(4) . . . . ?
C9 C2 C74 F119 -108(3) . . . . ?
F33 C16 C53 O5 -154(2) . . . . ?
F33 C16 C53 C9 17(3) . . . . ?
O1A C119 C169 C63 2(5) . . . . ?
N13 C62 C192 N2 3(4) . . . . ?
O45 C81 C86 C139 -5(5) . . . . ?
O45 C81 C278 F165 21(4) . . . . ?
O45 C81 C278 F180 136(4) . . . . ?
O45 C81 C278 F184 -98(4) . . . . ?
O45 C81 C375 F323 -60(4) . . . . ?
O45 C81 C375 F324 56(4) . . . . ?
O45 C81 C375 F325 -176(3) . . . . ?
C10 C61 C181 O9 7(6) . . . . ?
C10 C61 C181 C73 -179(3) . . . . ?
O46 C144 C150 F37 -31(5) . . . . ?
O46 C144 C150 F65 149(5) . . . . ?
O46 C144 C150 F69 57(5) . . . . ?
O46 C144 C150 F249 178(3) . . . . ?
O46 C144 C150 F250 -58(4) . . . . ?
O46 C144 C150 F251 60(4) . . . . ?
F36 C152 C173 O26 -58(4) . . . . ?
F36 C152 C173 C223 129(3) . . . . ?
O47 C186 C282 C262 6(7) . . . . ?
O47 C186 C350 F258 -33(5) . . . . ?
O47 C186 C350 F259 81(5) . . . . ?
O47 C186 C350 F260 -162(4) . . . . ?
C11 C56 C249 O23 -1(5) . . . . ?
C11 C56 C249 C208 171(2) . . . . ?
C12 C117 C221 C40 180(3) . . . . ?
F40 C12 C117 O7 -38(4) . . . . ?
F40 C12 C117 C221 146(3) . . . . ?
O48 C262 C282 C186 -1(7) . . . . ?
O48 C262 C349 F255 80(5) . . . . ?
O48 C262 C349 F256 -170(4) . . . . ?
O48 C262 C349 F257 -38(6) . . . . ?
C13 C14 C42 F8 -131(2) . . . . ?
C13 C14 C42 F10 113(2) . . . . ?
C13 C14 C42 F206 -9(3) . . . . ?
C13 C41 C113 F12 -114(2) . . . . ?
C13 C41 C113 F23 136(2) . . . . ?
C13 C41 C113 F55 6(3) . . . . ?
F41 C208 C249 O23 97(3) . . . . ?
F41 C208 C249 C56 -77(3) . . . . ?
F45 C73 C181 O9 -68(4) . . . . ?
F45 C73 C181 C61 117(3) . . . . ?
O51 C301 C306 C297 21(13) . . . . ?
O51 C301 C310 F124 66(5) . . . . ?
O51 C301 C310 F201 -59(5) . . . . ?
O51 C301 C310 F215 -170(4) . . . . ?
O51 C340 C341 C339 3(17) . . . . ?
O51 C340 C342 F235 -15(10) . . . . ?
O51 C340 C342 F238 -144(7) . . . . ?
O51 C340 C342 F239 104(8) . . . . ?
O53 C198 C295 C215 -13(6) . . . . ?
O53 C198 C379 F335 -165(3) . . . . ?
O53 C198 C379 F336 -32(6) . . . . ?
O53 C198 C379 F337 72(5) . . . . ?
C14 C13 C41 O36 2(5) . . . . ?
C14 C13 C41 C113 -176(2) . . . . ?
F47 C57 C119 O1A -45(3) . . . . ?
F47 C57 C119 C169 137(2) . . . . ?
F49 C216 C265 O37 -61(4) . . . . ?
F49 C216 C265 C285 112(4) . . . . ?
F51 C334 C336 O73A -88(4) . . . . ?
F51 C334 C336 C337 89(4) . . . . ?
F52 C85 C157 O43 167(3) . . . . ?
F52 C85 C157 C128 -20(4) . . . . ?
C15 C55 C147 F44 10(3) . . . . ?
C15 C55 C147 F46 130(2) . . . . ?
C15 C55 C147 F48 -117(2) . . . . ?
C15 C164 C253 F32 108(3) . . . . ?
C15 C164 C253 F34 -136(2) . . . . ?
C15 C164 C253 F35 -17(3) . . . . ?
F53 C12 C117 O7 -161(3) . . . . ?
F53 C12 C117 C221 23(4) . . . . ?
F56 C216 C265 O37 56(4) . . . . ?
F56 C216 C265 C285 -131(3) . . . . ?
N20 C17 C18 N9 26(3) . . . . ?
N20 C17 C18 C80 -82(3) . . . . ?
N20 C17 C18 C257 145(3) . . . . ?
N20 C19 C67 C66 31(4) . . . . ?
N20 C19 C67 C68 -156(3) . . . . ?
C17 N20 C19 N9 15(4) . . . . ?
C17 N20 C19 C67 -170(3) . . . . ?
C17 C18 N9 O2 163(2) . . . . ?
C17 C18 N9 C19 -22(3) . . . . ?
C18 N9 C19 N20 7(4) . . . . ?
C18 N9 C19 C67 -168(3) . . . . ?
N9 C19 C67 C66 -156(3) . . . . ?
N9 C19 C67 C68 18(4) . . . . ?
C19 N20 C17 C18 -28(3) . . . . ?
C19 N20 C17 C275 93(3) . . . . ?
C19 N20 C17 C283 -147(3) . . . . ?
C19 C67 C68 C69 -173(2) . . . . ?
N21 C20 C21 N30 0.0 . . . . ?
C20 N21 C22 N30 0.0 . . . . ?
C20 C21 N30 C22 0.0 . . . . ?
C20 C21 N30 C132 -173(2) . . . . ?
C21 N30 C22 N21 0.0 . . . . ?
C21 N30 C132 C131 -141.4(16) . . . . ?
C21 N30 C132 C133 33(3) . . . . ?
N30 C132 C133 C134 -174(2) . . . . ?
C22 N21 C20 C21 0.0 . . . . ?
C22 N30 C132 C131 47(3) . . . . ?
C22 N30 C132 C133 -138.7(16) . . . . ?
F58 C334 C336 O73A 42(5) . . . . ?
F58 C334 C336 C337 -140(4) . . . . ?
F59 C183 C217 O20 177(4) . . . . ?
F59 C183 C217 C206 5(5) . . . . ?
F60 C73 C181 O9 179(3) . . . . ?
F60 C73 C181 C61 4(4) . . . . ?
O55 C121 C140 F5 72(3) . . . . ?
O55 C121 C140 F24 -48(3) . . . . ?
O55 C121 C140 F38 -167(2) . . . . ?
O55 C121 C200 C281 -11(6) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 N8 -178.5(16) . . . . ?
C23 N7 C46 N29 -178.0(17) . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C24 C23 N7 C45 -35(2) . . . . ?
C24 C23 N7 C46 142.6(11) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C24 C25 N8 C33 -150.5(13) . . . . ?
C24 C25 N8 C34 22.8(19) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C25 C26 C27 C37 179.4(18) . . . . ?
C25 N8 C34 N1A -174.4(18) . . . . ?
C26 C25 N8 C33 31(2) . . . . ?
C26 C25 N8 C34 -155.7(12) . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C26 C27 C37 N26 150(2) . . . . ?
C26 C27 C37 N15 -23(3) . . . . ?
C27 C37 N15 O15 6(4) . . . . ?
C27 C37 N15 C38 173(2) . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C28 C23 N7 C45 143.3(14) . . . . ?
C28 C23 N7 C46 -39.2(18) . . . . ?
C28 C27 C37 N26 -31(3) . . . . ?
C28 C27 C37 N15 156.0(19) . . . . ?
C29 N3 C30 N6 0.0 . . . . ?
C29 N3 C97 C96 -141.9(13) . . . . ?
C29 N3 C97 C98 39(2) . . . . ?
N3 C29 C31 N6 0.0 . . . . ?
N3 C30 N6 Gd6 -178.1(12) . . . . ?
N3 C30 N6 C31 0.0 . . . . ?
N3 C97 C98 C99 179.5(17) . . . . ?
C30 N3 C97 C96 44.0(19) . . . . ?
C30 N3 C97 C98 -135.5(13) . . . . ?
C30 N6 C31 C29 0.0 . . . . ?
C31 C29 N3 C30 0.0 . . . . ?
C31 C29 N3 C97 -174.9(19) . . . . ?
F63 C171 C307 O13 -148(2) . . . . ?
F63 C171 C307 C116 29(3) . . . . ?
F64 C244 C281 O62 82(5) . . . . ?
F64 C244 C281 C200 -102(4) . . . . ?
O56 C149 C256 C102 -12(5) . . . . ?
O56 C149 C260 F122 -175(3) . . . . ?
O56 C149 C260 F143 72(4) . . . . ?
O56 C149 C260 F158 -43(5) . . . . ?
O56 C149 C360 F285 37(6) . . . . ?
O56 C149 C360 F286 168(6) . . . . ?
O56 C149 C360 F287 -75(7) . . . . ?
O57 C300 C321 F188 -65(8) . . . . ?
O57 C300 C321 F198 137(6) . . . . ?
O57 C300 C321 F204 34(8) . . . . ?
O57 C357 C358 F279 -153(8) . . . . ?
O57 C357 C358 F280 43(10) . . . . ?
O57 C357 C358 F281 -59(8) . . . . ?
O58 N26 C37 C27 3(4) . . . . ?
O58 N26 C37 N15 177(2) . . . . ?
O58 N26 C39 C38 -168(3) . . . . ?
O58 N26 C39 C118 79(3) . . . . ?
O58 N26 C39 C296 -34(4) . . . . ?
F66 C152 C173 O26 64(4) . . . . ?
F66 C152 C173 C223 -109(4) . . . . ?
N1A C32 C33 N8 0.0 . . . . ?
C32 N1A C34 N8 0.0 . . . . ?
C32 C33 N8 C25 174.2(19) . . . . ?
C32 C33 N8 C34 0.0 . . . . ?
C33 N8 C34 N1A 0.0 . . . . ?
N8 C25 C26 C27 178.4(16) . . . . ?
C34 N1A C32 C33 0.0 . . . . ?
F67 C36 C60 O30 132(4) . . . . ?
F67 C36 C60 C167 -47(4) . . . . ?
N25 C143 N43 O82 170(3) . . . . ?
N25 C143 N43 C126 -9(4) . . . . ?
N25 C143 C232 C231 -20(4) . . . . ?
N25 C143 C232 C233 154(3) . . . . ?
C35 C3 C7 C166 -178(3) . . . . ?
F71 C208 C249 O23 -142(3) . . . . ?
F71 C208 C249 C56 43(3) . . . . ?
F72 C208 C249 O23 -22(4) . . . . ?
F72 C208 C249 C56 164(3) . . . . ?
F73 C125 C276 O49 -48(4) . . . . ?
F73 C125 C276 C148 136(3) . . . . ?
O59 N33 C320 C123 -73(3) . . . . ?
O59 N33 C320 C204 45(3) . . . . ?
O59 N33 C320 C318 168(2) . . . . ?
F74 C115 C248 O41 91(4) . . . . ?
F74 C115 C248 C124 -84(4) . . . . ?
F75 C58 C154 O39 -66(3) . . . . ?
F75 C58 C154 C142 114(3) . . . . ?
C36 C60 C167 C205 179(3) . . . . ?
F77 C36 C60 O30 17(4) . . . . ?
F77 C36 C60 C167 -163(3) . . . . ?
N26 C37 N15 O15 -169(2) . . . . ?
N26 C37 N15 C38 -2(3) . . . . ?
C37 C27 C28 C23 -179.5(17) . . . . ?
C37 N26 C39 C38 20(3) . . . . ?
C37 N26 C39 C118 -93(3) . . . . ?
C37 N26 C39 C296 154(3) . . . . ?
C37 N15 C38 C39 14(3) . . . . ?
C37 N15 C38 C199 139(2) . . . . ?
C37 N15 C38 C214 -103(2) . . . . ?
N15 C38 C39 N26 -18(3) . . . . ?
N15 C38 C39 C118 91(3) . . . . ?
N15 C38 C39 C296 -147(3) . . . . ?
C39 N26 C37 C27 175(3) . . . . ?
C39 N26 C37 N15 -11(3) . . . . ?
F79 C152 C173 O26 -173(3) . . . . ?
F79 C152 C173 C223 14(4) . . . . ?
F81 C125 C276 O49 65(4) . . . . ?
F81 C125 C276 C148 -112(3) . . . . ?
O60 N12 C54 C101 12(5) . . . . ?
O60 N12 C54 N46 -175(3) . . . . ?
O60 N12 C209 C163 162(3) . . . . ?
O60 N12 C209 C189 -84(3) . . . . ?
O60 N12 C209 C222 41(4) . . . . ?
C41 C13 C14 O14 3(4) . . . . ?
C41 C13 C14 C42 -179(2) . . . . ?
O61 C215 C295 C198 0(7) . . . . ?
O61 C215 C311 F207 -175(4) . . . . ?
O61 C215 C311 F208 -58(5) . . . . ?
O61 C215 C311 F211 64(5) . . . . ?
F84 C125 C276 O49 -175(3) . . . . ?
F84 C125 C276 C148 8(4) . . . . ?
O62 C281 C354 F273 -171(3) . . . . ?
O62 C281 C354 F274 -59(4) . . . . ?
O62 C281 C354 F275 65(4) . . . . ?
O63 C139 C268 F61 49(4) . . . . ?
O63 C139 C268 F82 -71(4) . . . . ?
O63 C139 C268 F172 169(3) . . . . ?
O63 C139 C374 F320 81(4) . . . . ?
O63 C139 C374 F321 -153(4) . . . . ?
O63 C139 C374 F322 -34(5) . . . . ?
N29 C44 C45 N7 0.0 . . . . ?
C44 N29 C46 N7 0.0 . . . . ?
C44 C45 N7 C23 178(2) . . . . ?
C44 C45 N7 C46 0.0 . . . . ?
C45 N7 C46 N29 0.0 . . . . ?
N7 C23 C24 C25 178.2(15) . . . . ?
N7 C23 C28 C27 -178.1(16) . . . . ?
C46 N29 C44 C45 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C47 C48 N10 C94 154.0(14) . . . . ?
C47 C48 N10 C95 -22(2) . . . . ?
C48 C47 C52 N2 177.4(18) . . . . ?
C48 C47 C52 C51 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C48 C49 C50 C319 -174.9(18) . . . . ?
C48 N10 C95 N37 176(2) . . . . ?
C49 C48 N10 C94 -30(2) . . . . ?
C49 C48 N10 C95 154.6(13) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C49 C50 C319 N28 -153(2) . . . . ?
C49 C50 C319 N33 22(4) . . . . ?
C50 C51 C52 N2 -177.3(19) . . . . ?
C50 C51 C52 C47 0.0 . . . . ?
C50 C319 N33 O59 2(5) . . . . ?
C50 C319 N33 C320 -169(2) . . . . ?
C51 C50 C319 N28 33(3) . . . . ?
C51 C50 C319 N33 -153(3) . . . . ?
C52 N2 C120 N13 179(2) . . . . ?
C52 N2 C192 C62 180(3) . . . . ?
C52 C47 C48 C49 0.0 . . . . ?
C52 C47 C48 N10 176.4(17) . . . . ?
F86 C36 C60 O30 -96(4) . . . . ?
F86 C36 C60 C167 85(4) . . . . ?
C54 N12 C209 C163 -17(3) . . . . ?
C54 N12 C209 C189 97(3) . . . . ?
C54 N12 C209 C222 -138(3) . . . . ?
O65 N44 C185 N31 -180(3) . . . . ?
O65 N44 C185 C90 7(7) . . . . ?
O65 N44 C259 C180 78(4) . . . . ?
O65 N44 C259 C224 -163(3) . . . . ?
O65 N44 C259 C273 -45(4) . . . . ?
O66 C237 C309 F106 -91(6) . . . . ?
O66 C237 C309 F161 128(5) . . . . ?
O66 C237 C309 F199 24(6) . . . . ?
O66 C237 C309 F338 -41(7) . . . . ?
O66 C237 C309 F339 75(5) . . . . ?
O66 C237 C309 F340 163(5) . . . . ?
O67 C188 C196 C251 8(13) . . . . ?
O67 C188 C254 F1A 3(7) . . . . ?
O67 C188 C254 F179 129(6) . . . . ?
O67 C188 C254 F192 -101(6) . . . . ?
O67 C343 C344 C345 -18(23) . . . . ?
O67 C343 C346 F242 51(8) . . . . ?
O67 C343 C346 F243 172(7) . . . . ?
O67 C343 C346 F244 -55(8) . . . . ?
F88 C210 C297 O81 -108(6) . . . . ?
F88 C210 C297 C306 71(7) . . . . ?
N31 C224 C259 N44 -32(3) . . . . ?
N31 C224 C259 C180 86(4) . . . . ?
N31 C224 C259 C273 -142(3) . . . . ?
C55 C15 C164 O19 0(5) . . . . ?
C55 C15 C164 C253 -177(2) . . . . ?
C56 C11 C1A F31 -159(2) . . . . ?
C56 C11 C1A F110 -32(4) . . . . ?
C56 C11 C1A F178 86(3) . . . . ?
F89 C153 C198 O53 46(5) . . . . ?
F89 C153 C198 C295 -131(6) . . . . ?
O68 C255 C367 C366 -23(9) . . . . ?
O68 C255 C368 F304 166(4) . . . . ?
O68 C255 C368 F306 54(5) . . . . ?
O68 C255 C368 F307 -64(5) . . . . ?
C57 C119 C169 C63 179(2) . . . . ?
F90 C183 C217 O20 51(4) . . . . ?
F90 C183 C217 C206 -120(5) . . . . ?
O69 C127 C142 C154 3(6) . . . . ?
O69 C127 C193 F16 60(4) . . . . ?
O69 C127 C193 F57 -56(4) . . . . ?
O69 C127 C193 F70 -178(3) . . . . ?
O70 N32 C6 N4 -180(3) . . . . ?
O70 N32 C6 C177 2(5) . . . . ?
F92 C85 C157 O43 36(4) . . . . ?
F92 C85 C157 C128 -151(3) . . . . ?
F93 C64 C65 O18 131(4) . . . . ?
F93 C64 C65 C159 -59(4) . . . . ?
O71 C160 C299 F107 58(5) . . . . ?
O71 C160 C299 F140 -64(5) . . . . ?
O71 C160 C299 F197 175(4) . . . . ?
O71 C160 C380 F341 103(6) . . . . ?
O71 C160 C380 F342 -22(6) . . . . ?
O71 C160 C380 F343 -137(5) . . . . ?
F94 C240 C280 O44 27(4) . . . . ?
F94 C240 C280 C158 -145(3) . . . . ?
C59 C40 C221 C117 172(3) . . . . ?
C60 C167 C205 O27 -2(5) . . . . ?
C60 C167 C205 C195 175(3) . . . . ?
C61 C10 C78 F4 -141(3) . . . . ?
C61 C10 C78 F29 -13(4) . . . . ?
C61 C10 C78 F42 110(3) . . . . ?
C62 N13 C120 N2 -1(3) . . . . ?
C64 C65 C159 C170 -178(3) . . . . ?
C65 C159 C170 O33 2(7) . . . . ?
C65 C159 C170 C290 -167(3) . . . . ?
C65 C159 C170 C353 -163(4) . . . . ?
F96 C183 C217 O20 -76(5) . . . . ?
F96 C183 C217 C206 112(4) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C66 C71 N16 C245 27(2) . . . . ?
C66 C71 N16 C246 -155.2(15) . . . . ?
C67 C66 C71 C70 0.0 . . . . ?
C67 C66 C71 N16 177(2) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C67 C68 C69 N18 -179(2) . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C68 C69 N18 C211 159.8(15) . . . . ?
C68 C69 N18 C212 -33(3) . . . . ?
C69 C70 C71 C66 0.0 . . . . ?
C69 C70 C71 N16 -178(2) . . . . ?
C69 N18 C212 C213 -169(3) . . . . ?
C70 C69 N18 C211 -19(3) . . . . ?
C70 C69 N18 C212 147.8(18) . . . . ?
C70 C71 N16 C245 -155.1(14) . . . . ?
C70 C71 N16 C246 22(3) . . . . ?
C71 C66 C67 C19 173(2) . . . . ?
C71 C66 C67 C68 0.0 . . . . ?
C71 N16 C246 C247 -178(2) . . . . ?
N34 C165 C202 N17 -26(3) . . . . ?
N34 C165 C202 C145 79(4) . . . . ?
N34 C165 C202 C302 -137(3) . . . . ?
C74 C2 C9 C53 -175(3) . . . . ?
N35 C75 N19 Gd8 168.1(13) . . . . ?
N35 C75 N19 C76 0.0 . . . . ?
C75 N35 C77 C76 0.0 . . . . ?
C75 N35 C179 C174 140.6(13) . . . . ?
C75 N35 C179 C178 -37(2) . . . . ?
C75 N19 C76 C77 0.0 . . . . ?
N19 C76 C77 N35 0.0 . . . . ?
C77 N35 C75 N19 0.0 . . . . ?
C77 N35 C179 C174 -37(2) . . . . ?
C77 N35 C179 C178 145.0(14) . . . . ?
C78 C10 C61 C181 175(3) . . . . ?
O72 N20 C17 C18 163(3) . . . . ?
O72 N20 C17 C275 -77(3) . . . . ?
O72 N20 C17 C283 44(4) . . . . ?
O72 N20 C19 N9 -176(3) . . . . ?
O72 N20 C19 C67 -2(5) . . . . ?
C79 C72 C168 C43 -173(3) . . . . ?
F100 C115 C248 O41 -31(5) . . . . ?
F100 C115 C248 C124 155(4) . . . . ?
F101 C64 C65 O18 -107(4) . . . . ?
F101 C64 C65 C159 64(4) . . . . ?
F102 C219 C263 O38 33(4) . . . . ?
F102 C219 C263 C285 -148(3) . . . . ?
C80 C18 N9 O2 -82(3) . . . . ?
C80 C18 N9 C19 93(3) . . . . ?
C81 C86 C139 O63 14(5) . . . . ?
C81 C86 C139 C268 -173(3) . . . . ?
C81 C86 C139 C374 -168(3) . . . . ?
N36 C82 C83 N38 0.0 . . . . ?
C82 N36 C84 N38 0.0 . . . . ?
C82 C83 N38 C84 0.0 . . . . ?
C82 C83 N38 C236 173(2) . . . . ?
C83 N38 C84 N36 0.0 . . . . ?
C83 N38 C236 C231 27(3) . . . . ?
C83 N38 C236 C235 -148.9(15) . . . . ?
C84 N36 C82 C83 0.0 . . . . ?
C84 N38 C236 C231 -161.2(13) . . . . ?
C84 N38 C236 C235 23(2) . . . . ?
C86 C81 C278 F165 -158(3) . . . . ?
C86 C81 C278 F180 -43(4) . . . . ?
C86 C81 C278 F184 84(4) . . . . ?
C86 C81 C375 F323 126(4) . . . . ?
C86 C81 C375 F324 -119(4) . . . . ?
C86 C81 C375 F325 9(5) . . . . ?
C86 C139 C268 F61 -126(4) . . . . ?
C86 C139 C268 F82 114(4) . . . . ?
C86 C139 C268 F172 -5(5) . . . . ?
C86 C139 C374 F320 -98(4) . . . . ?
C86 C139 C374 F321 28(5) . . . . ?
C86 C139 C374 F322 148(4) . . . . ?
O74 N31 C185 C90 -6(6) . . . . ?
O74 N31 C185 N44 179(3) . . . . ?
O74 N31 C224 C259 -157(3) . . . . ?
O74 N31 C224 C287 81(4) . . . . ?
O74 N31 C224 C303 -36(5) . . . . ?
O75 C315 C332 F222 55(6) . . . . ?
O75 C315 C332 F223 159(5) . . . . ?
O75 C315 C332 F226 -55(8) . . . . ?
O88 C190 C220 C187 9(7) . . . . ?
O88 C190 C286 F112 53(5) . . . . ?
O88 C190 C286 F167 -62(4) . . . . ?
O88 C190 C286 F173 167(4) . . . . ?
O88 C190 C381 F344 -111(6) . . . . ?
O88 C190 C381 F345 1(6) . . . . ?
O88 C190 C381 F346 136(5) . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C87 C88 N23 C241 -36(3) . . . . ?
C87 C88 N23 C243 132.4(16) . . . . ?
C87 C92 N27 C228 -163.4(15) . . . . ?
C87 C92 N27 C230 6(2) . . . . ?
C88 C87 C92 C91 0.0 . . . . ?
C88 C87 C92 N27 -180(2) . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C88 C89 C90 C185 -179(3) . . . . ?
C89 C88 N23 C241 140.1(16) . . . . ?
C89 C88 N23 C243 -52(3) . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C89 C90 C185 N31 -19(4) . . . . ?
C89 C90 C185 N44 153(4) . . . . ?
C90 C91 C92 C87 0.0 . . . . ?
C90 C91 C92 N27 180(2) . . . . ?
C91 C90 C185 N31 162(3) . . . . ?
C91 C90 C185 N44 -26(5) . . . . ?
C91 C92 N27 C228 17(3) . . . . ?
C91 C92 N27 C230 -173.3(12) . . . . ?
C92 C87 C88 C89 0.0 . . . . ?
C92 C87 C88 N23 176(2) . . . . ?
N37 C93 C94 N10 0.0 . . . . ?
C93 N37 C95 N10 0.0 . . . . ?
C93 C94 N10 C48 -176(2) . . . . ?
C93 C94 N10 C95 0.0 . . . . ?
C94 N10 C95 N37 0.0 . . . . ?
N10 C48 C49 C50 -176.3(18) . . . . ?
C95 N37 C93 C94 0.0 . . . . ?
F105 C111 C203 O52 -49(4) . . . . ?
F105 C111 C203 C148 124(3) . . . . ?
C96 C97 C98 C99 0.0 . . . . ?
C97 N3 C30 N6 175.2(18) . . . . ?
C97 C96 C101 C54 -178.8(19) . . . . ?
C97 C96 C101 C100 0.0 . . . . ?
C97 C98 C99 C100 0.0 . . . . ?
C97 C98 C99 N1 178.5(17) . . . . ?
C98 C99 C100 C101 0.0 . . . . ?
C98 C99 N1 C104 -24(2) . . . . ?
C98 C99 N1 C106 149.6(14) . . . . ?
C99 C100 C101 C54 178.9(18) . . . . ?
C99 C100 C101 C96 0.0 . . . . ?
C100 C99 N1 C104 154.4(12) . . . . ?
C100 C99 N1 C106 -32(2) . . . . ?
C101 C54 N46 O54 -6(4) . . . . ?
C101 C54 N46 C163 -175(2) . . . . ?
C101 C96 C97 N3 -179.5(18) . . . . ?
C101 C96 C97 C98 0.0 . . . . ?
F108 C266 C305 O1 65(4) . . . . ?
F108 C266 C305 C238 -134(3) . . . . ?
C103 C63 C169 C119 -177(2) . . . . ?
C104 N41 C105 C106 0.0 . . . . ?
N41 C104 N1 C99 174.9(19) . . . . ?
N41 C104 N1 C106 0.0 . . . . ?
N41 C105 C106 N1 0.0 . . . . ?
C105 C106 N1 C99 -174(2) . . . . ?
C105 C106 N1 C104 0.0 . . . . ?
N1 C99 C100 C101 -178.4(18) . . . . ?
N1 C104 N41 Gd7 -166.7(13) . . . 2_847 ?
N1 C104 N41 C105 0.0 . . . . ?
C107 C206 C217 O20 -1(6) . . . . ?
C107 C206 C217 C183 169(3) . . . . ?
C107 C206 C217 C365 -169(3) . . . . ?
C108 N11 C109 C110 0.0 . . . . ?
C108 N39 C175 C174 28(2) . . . . ?
C108 N39 C175 C176 -148.6(13) . . . . ?
N11 C108 N39 C110 0.0 . . . . ?
N11 C108 N39 C175 -178(2) . . . . ?
N11 C109 C110 N39 0.0 . . . . ?
C109 C110 N39 C108 0.0 . . . . ?
C109 C110 N39 C175 178(2) . . . . ?
C110 N39 C175 C174 -149.8(14) . . . . ?
C110 N39 C175 C176 34(2) . . . . ?
N39 C108 N11 Gd6 163.3(13) . . . . ?
N39 C108 N11 C109 0.0 . . . . ?
N39 C175 C176 C177 176.5(18) . . . . ?
C112 C318 N28 O83 42(4) . . . . ?
C112 C318 N28 C319 -151(3) . . . . ?
C112 C318 C320 C123 24(4) . . . . ?
C112 C318 C320 C204 -100(3) . . . . ?
C112 C318 C320 N33 136(3) . . . . ?
O76 C316 C317 F95 168(4) . . . . ?
O76 C316 C317 F175 57(5) . . . . ?
O76 C316 C317 F182 -55(5) . . . . ?
O76 C316 C372 F314 90(5) . . . . ?
O76 C316 C372 F315 -155(4) . . . . ?
O76 C316 C372 F316 -25(5) . . . . ?
O77 C251 C326 F162 73(6) . . . . ?
O77 C251 C326 F166 -59(6) . . . . ?
O77 C251 C326 F193 -170(5) . . . . ?
O77 C345 C347 F240 -44(8) . . . . ?
O77 C345 C347 F241 -175(7) . . . . ?
O77 C345 C347 F245 72(8) . . . . ?
C114 C158 C280 O44 9(5) . . . . ?
C114 C158 C280 C240 180(3) . . . . ?
O78 C194 C264 C294 -24(24) . . . . ?
O78 C194 C322 F116 -83(9) . . . . ?
O78 C194 C322 F118 145(7) . . . . ?
O78 C194 C322 F213 32(8) . . . . ?
O78 C327 C328 C329 -29(18) . . . . ?
O78 C327 C330 F216 -120(6) . . . . ?
O78 C327 C330 F217 112(6) . . . . ?
O78 C327 C330 F221 -5(8) . . . . ?
F115 C115 C248 O41 -138(4) . . . . ?
F115 C115 C248 C124 48(5) . . . . ?
C120 N2 C52 C47 -135(2) . . . . ?
C120 N2 C52 C51 42(3) . . . . ?
C120 N2 C192 C62 -3(3) . . . . ?
C120 N13 C62 C192 -1(3) . . . . ?
C121 C200 C281 O62 11(6) . . . . ?
C121 C200 C281 C244 -164(4) . . . . ?
C121 C200 C281 C354 176(3) . . . . ?
O79 C172 C184 C255 -43(10) . . . . ?
O79 C172 C197 F131 55(7) . . . . ?
O79 C172 C197 F147 -59(7) . . . . ?
O79 C172 C197 F186 171(5) . . . . ?
O79 C366 C367 C255 23(12) . . . . ?
O79 C366 C369 F303 -112(7) . . . . ?
O79 C366 C369 F305 130(6) . . . . ?
O79 C366 C369 F308 -1(8) . . . . ?
O80 N34 C165 C122 -55(4) . . . . ?
O80 N34 C165 C202 -175(3) . . . . ?
O80 N34 C165 C272 54(4) . . . . ?
O80 N34 C218 N17 -168(4) . . . . ?
O80 N34 C218 C130 18(6) . . . . ?
C122 C165 C202 N17 -138(3) . . . . ?
C122 C165 C202 C145 -33(4) . . . . ?
C122 C165 C202 C302 111(3) . . . . ?
O81 C297 C306 C301 0(15) . . . . ?
O81 C339 C341 C340 14(17) . . . . ?
F120 C153 C198 O53 178(5) . . . . ?
F120 C153 C198 C295 1(7) . . . . ?
C124 C144 C150 F37 139(5) . . . . ?
C124 C144 C150 F65 -42(5) . . . . ?
C124 C144 C150 F69 -133(5) . . . . ?
C124 C144 C150 F249 -13(4) . . . . ?
C124 C144 C150 F250 112(4) . . . . ?
C124 C144 C150 F251 -131(4) . . . . ?
F121 C219 C263 O38 -78(3) . . . . ?
F121 C219 C263 C285 100(3) . . . . ?
C127 C142 C154 O39 -8(5) . . . . ?
C127 C142 C154 C58 173(3) . . . . ?
O83 N28 C319 C50 -5(4) . . . . ?
O83 N28 C319 N33 179(3) . . . . ?
C128 C316 C317 F95 -17(5) . . . . ?
C128 C316 C317 F175 -128(4) . . . . ?
C128 C316 C317 F182 119(4) . . . . ?
C128 C316 C372 F314 -90(5) . . . . ?
C128 C316 C372 F315 25(6) . . . . ?
C128 C316 C372 F316 155(5) . . . . ?
C129 C130 C131 C132 0.0 . . . . ?
C129 C130 C218 N17 34(5) . . . . ?
C129 C130 C218 N34 -153(3) . . . . ?
C129 C134 N5 C225 168.9(15) . . . . ?
C129 C134 N5 C227 -18(3) . . . . ?
C130 C129 C134 C133 0.0 . . . . ?
C130 C129 C134 N5 175(2) . . . . ?
C130 C131 C132 N30 174(2) . . . . ?
C130 C131 C132 C133 0.0 . . . . ?
C131 C130 C218 N17 -145(3) . . . . ?
C131 C130 C218 N34 28(4) . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 N30 C22 N21 173(2) . . . . ?
C132 C133 C134 C129 0.0 . . . . ?
C132 C133 C134 N5 -175(2) . . . . ?
C133 C134 N5 C225 -16(3) . . . . ?
C133 C134 N5 C227 157.2(17) . . . . ?
C134 C129 C130 C131 0.0 . . . . ?
C134 C129 C130 C218 -179(2) . . . . ?
N42 C135 C136 N14 0.0 . . . . ?
C135 N42 C137 N14 0.0 . . . . ?
C135 C136 N14 C137 0.0 . . . . ?
C135 C136 N14 C234 174(2) . . . . ?
C136 N14 C137 N42 0.0 . . . . ?
C136 N14 C234 C233 159.2(14) . . . . ?
C136 N14 C234 C235 -21(2) . . . . ?
N14 C234 C235 C236 179.9(19) . . . . ?
C137 N42 C135 C136 0.0 . . . . ?
C137 N14 C234 C233 -27(2) . . . . ?
C137 N14 C234 C235 152.6(14) . . . . ?
F125 C138 C186 O47 66(5) . . . . ?
F125 C138 C186 C282 -102(4) . . . . ?
C138 C186 C282 C262 172(4) . . . . ?
F126 C210 C297 O81 4(7) . . . . ?
F126 C210 C297 C306 -177(7) . . . . ?
C140 C121 C200 C281 175(3) . . . . ?
F128 C258 C262 O48 41(5) . . . . ?
F128 C258 C262 C282 -117(4) . . . . ?
O84 C293 C351 F39 -175(3) . . . . ?
O84 C293 C351 F97 63(4) . . . . ?
O84 C293 C351 F129 -57(4) . . . . ?
C141 C160 C299 F107 -125(4) . . . . ?
C141 C160 C299 F140 112(4) . . . . ?
C141 C160 C299 F197 -9(5) . . . . ?
C141 C160 C380 F341 -73(6) . . . . ?
C141 C160 C380 F342 162(6) . . . . ?
C141 C160 C380 F343 47(6) . . . . ?
C141 C237 C309 F106 67(6) . . . . ?
C141 C237 C309 F161 -75(6) . . . . ?
C141 C237 C309 F199 -179(4) . . . . ?
C141 C237 C309 F338 117(5) . . . . ?
C141 C237 C309 F339 -128(5) . . . . ?
C141 C237 C309 F340 -39(5) . . . . ?
C142 C127 C193 F16 -116(3) . . . . ?
C142 C127 C193 F57 127(3) . . . . ?
C142 C127 C193 F70 6(4) . . . . ?
C143 N25 C182 C126 20(4) . . . . ?
C143 N25 C182 C284 148(3) . . . . ?
C143 N25 C182 C304 -90(3) . . . . ?
C143 C232 C233 C234 -173(2) . . . . ?
F132 C195 C205 O27 -63(4) . . . . ?
F132 C195 C205 C167 120(4) . . . . ?
F134 C195 C205 O27 168(3) . . . . ?
F134 C195 C205 C167 -9(4) . . . . ?
F135 C58 C154 O39 -174(3) . . . . ?
F135 C58 C154 C142 5(4) . . . . ?
F136 C240 C280 O44 -86(3) . . . . ?
F136 C240 C280 C158 103(3) . . . . ?
C144 C124 C248 O41 13(6) . . . . ?
C144 C124 C248 C115 -174(3) . . . . ?
F137 C261 C277 O86 75(4) . . . . ?
F137 C261 C277 C274 -104(4) . . . . ?
C146 C238 C305 O1 -12(6) . . . . ?
C146 C238 C305 C266 -172(3) . . . . ?
C146 C238 C305 C348 159(4) . . . . ?
C151 C43 C168 C72 -168(3) . . . . ?
C152 C173 C223 C312 -173(3) . . . . ?
C153 C198 C295 C215 164(4) . . . . ?
F141 C12 C117 O7 86(3) . . . . ?
F141 C12 C117 C221 -89(3) . . . . ?
N43 C126 C182 N25 -23(3) . . . . ?
N43 C126 C182 C284 -146(3) . . . . ?
N43 C126 C182 C304 85(3) . . . . ?
N43 C143 C232 C231 155(3) . . . . ?
N43 C143 C232 C233 -32(4) . . . . ?
C156 C102 C256 C149 -174(3) . . . . ?
F142 C269 C298 O31 -173(4) . . . . ?
F142 C269 C298 C292 3(6) . . . . ?
F144 C269 C298 O31 70(5) . . . . ?
F144 C269 C298 C292 -114(5) . . . . ?
C157 C128 C316 O76 4(6) . . . . ?
C157 C128 C316 C317 -170(3) . . . . ?
C157 C128 C316 C372 -176(3) . . . . ?
C158 C114 C239 F43 114(4) . . . . ?
C158 C114 C239 F98 -4(5) . . . . ?
C158 C114 C239 F139 -118(4) . . . . ?
C158 C114 C383 F350 100(4) . . . . ?
C158 C114 C383 F351 -150(4) . . . . ?
C158 C114 C383 F352 -27(5) . . . . ?
C159 C170 C290 F104 108(4) . . . . ?
C159 C170 C290 F123 -11(5) . . . . ?
C159 C170 C290 F183 -129(3) . . . . ?
C159 C170 C353 F270 60(5) . . . . ?
C159 C170 C353 F271 178(5) . . . . ?
C159 C170 C353 F272 -64(6) . . . . ?
C160 C141 C237 O66 -20(8) . . . . ?
C160 C141 C237 C309 -174(4) . . . . ?
C161 C187 C220 C190 171(4) . . . . ?
C162 C163 C209 N12 143(2) . . . . ?
C162 C163 C209 C189 38(3) . . . . ?
C162 C163 C209 C222 -97(3) . . . . ?
C162 C163 N46 O54 44(3) . . . . ?
C162 C163 N46 C54 -146(3) . . . . ?
C164 C15 C55 O22 3(4) . . . . ?
C164 C15 C55 C147 -179(2) . . . . ?
C165 N34 C218 N17 -18(4) . . . . ?
C165 N34 C218 C130 169(3) . . . . ?
F146 C191 C255 O68 -49(4) . . . . ?
F146 C191 C255 C184 149(4) . . . . ?
C168 C43 C151 F130 118(4) . . . . ?
C168 C43 C151 F294 -136(3) . . . . ?
C168 C43 C151 F296 -19(4) . . . . ?
C168 C43 C363 F109 68(6) . . . . ?
C168 C43 C363 F157 -176(5) . . . . ?
C168 C43 C363 F295 -80(5) . . . . ?
C168 C72 C79 F50 -138(4) . . . . ?
C168 C72 C79 F85 103(4) . . . . ?
C168 C72 C79 F87 -4(5) . . . . ?
C168 C72 C362 F291 -4(5) . . . . ?
C168 C72 C362 F292 119(4) . . . . ?
C168 C72 C362 F293 -111(5) . . . . ?
F148 C334 C336 O73A 157(3) . . . . ?
F148 C334 C336 C337 -25(4) . . . . ?
C169 C63 C103 F2 -131(3) . . . . ?
C169 C63 C103 F14 107(3) . . . . ?
C169 C63 C103 F28 -19(3) . . . . ?
F149 C266 C305 O1 -174(3) . . . . ?
F149 C266 C305 C238 -13(4) . . . . ?
C172 C184 C255 O68 26(8) . . . . ?
C172 C184 C255 C191 -173(6) . . . . ?
C173 C223 C312 O29 -5(6) . . . . ?
C173 C223 C312 C313 177(3) . . . . ?
C173 C223 C312 C376 177(3) . . . . ?
C174 C175 C176 C177 0.0 . . . . ?
C175 C174 C179 N35 -178.0(17) . . . . ?
C175 C174 C179 C178 0.0 . . . . ?
C175 C176 C177 C6 -178.6(19) . . . . ?
C175 C176 C177 C178 0.0 . . . . ?
C176 C177 C178 C179 0.0 . . . . ?
C177 C178 C179 N35 177.9(18) . . . . ?
C177 C178 C179 C174 0.0 . . . . ?
C179 N35 C75 N19 -178.1(19) . . . . ?
C179 N35 C77 C76 178(2) . . . . ?
C179 C174 C175 N39 -176.7(17) . . . . ?
C179 C174 C175 C176 0.0 . . . . ?
F150 C191 C255 O68 -163(3) . . . . ?
F150 C191 C255 C184 35(6) . . . . ?
F151 C216 C265 O37 164(3) . . . . ?
F151 C216 C265 C285 -24(4) . . . . ?
F152 C244 C281 O62 -154(4) . . . . ?
F152 C244 C281 C200 22(6) . . . . ?
C182 N25 C143 N43 -8(4) . . . . ?
C182 N25 C143 C232 167(3) . . . . ?
C182 C126 N43 O82 -159(3) . . . . ?
C182 C126 N43 C143 21(4) . . . . ?
O85 C294 C325 F133 29(7) . . . . ?
O85 C294 C325 F176 148(6) . . . . ?
O85 C294 C325 F202 -86(7) . . . . ?
O85 C329 C331 F218 50(7) . . . . ?
O85 C329 C331 F219 173(5) . . . . ?
O85 C329 C331 F220 -64(6) . . . . ?
C184 C172 C197 F131 -159(5) . . . . ?
C184 C172 C197 F147 87(6) . . . . ?
C184 C172 C197 F186 -43(7) . . . . ?
F153 C269 C298 O31 -54(6) . . . . ?
F153 C269 C298 C292 122(5) . . . . ?
C185 N31 C224 C259 26(4) . . . . ?
C185 N31 C224 C287 -96(3) . . . . ?
C185 N31 C224 C303 147(3) . . . . ?
C185 C90 C91 C92 179(2) . . . . ?
C185 N44 C259 C180 -82(4) . . . . ?
C185 N44 C259 C224 37(4) . . . . ?
C185 N44 C259 C273 156(3) . . . . ?
F155 C138 C186 O47 -52(4) . . . . ?
F155 C138 C186 C282 141(4) . . . . ?
F156 C258 C262 O48 -66(4) . . . . ?
F156 C258 C262 C282 136(3) . . . . ?
C188 C196 C251 O77 -4(15) . . . . ?
C188 C196 C251 C326 169(8) . . . . ?
F159 C161 C187 O28 -154(4) . . . . ?
F159 C161 C187 C220 21(5) . . . . ?
C192 N2 C52 C47 42(3) . . . . ?
C192 N2 C52 C51 -141(2) . . . . ?
C192 N2 C120 N13 2(3) . . . . ?
C193 C127 C142 C154 179(3) . . . . ?
C1A C11 C56 C249 177(3) . . . . ?
C194 C264 C294 O85 47(18) . . . . ?
C194 C264 C294 C325 -180(11) . . . . ?
C196 C188 C254 F1A -165(6) . . . . ?
C196 C188 C254 F179 -39(7) . . . . ?
C196 C188 C254 F192 91(7) . . . . ?
C196 C251 C326 F162 -102(8) . . . . ?
C196 C251 C326 F166 126(7) . . . . ?
C196 C251 C326 F193 15(9) . . . . ?
O86 C277 C355 F276 -143(4) . . . . ?
O86 C277 C355 F277 89(4) . . . . ?
O86 C277 C355 F278 -49(4) . . . . ?
C197 C172 C184 C255 173(5) . . . . ?
C199 C38 C39 N26 -136(2) . . . . ?
C199 C38 C39 C118 -26(4) . . . . ?
C199 C38 C39 C296 96(4) . . . . ?
C200 C121 C140 F5 -113(3) . . . . ?
C200 C121 C140 F24 126(3) . . . . ?
C200 C121 C140 F38 8(4) . . . . ?
C200 C281 C354 F273 21(4) . . . . ?
C200 C281 C354 F274 134(3) . . . . ?
C200 C281 C354 F275 -102(4) . . . . ?
C201 C318 N28 O83 -72(4) . . . . ?
C201 C318 N28 C319 95(3) . . . . ?
C201 C318 C320 C123 159(3) . . . . ?
C201 C318 C320 C204 36(4) . . . . ?
C201 C318 C320 N33 -89(3) . . . . ?
C202 N17 C218 N34 1(5) . . . . ?
C202 N17 C218 C130 174(3) . . . . ?
C203 C148 C276 O49 -2(6) . . . . ?
C203 C148 C276 C125 174(3) . . . . ?
C206 C107 C323 F114 84(4) . . . . ?
C206 C107 C323 F194 -167(3) . . . . ?
C206 C107 C323 F205 -42(4) . . . . ?
C206 C107 C364 F297 -99(5) . . . . ?
C206 C107 C364 F298 7(5) . . . . ?
C206 C107 C364 F299 135(4) . . . . ?
C206 C217 C365 F300 3(5) . . . . ?
C206 C217 C365 F301 -128(3) . . . . ?
C206 C217 C365 F302 125(4) . . . . ?
C207 C163 C209 N12 -90(3) . . . . ?
C207 C163 C209 C189 165(3) . . . . ?
C207 C163 C209 C222 30(4) . . . . ?
C207 C163 N46 O54 -78(3) . . . . ?
C207 C163 N46 C54 93(3) . . . . ?
F163 C155 C315 O75 -67(6) . . . . ?
F163 C155 C315 C314 92(5) . . . . ?
C209 N12 C54 C101 -168(2) . . . . ?
C209 N12 C54 N46 4(3) . . . . ?
C209 C163 N46 O54 167(2) . . . . ?
C209 C163 N46 C54 -23(3) . . . . ?
C210 C297 C306 C301 -179(7) . . . . ?
F164 C261 C277 O86 -41(4) . . . . ?
F164 C261 C277 C274 140(4) . . . . ?
F168 C155 C315 O75 40(7) . . . . ?
F168 C155 C315 C314 -162(5) . . . . ?
F169 C191 C255 O68 81(4) . . . . ?
F169 C191 C255 C184 -81(5) . . . . ?
C211 N18 C212 C213 0.0 . . . . ?
N18 C69 C70 C71 179(2) . . . . ?
N18 C211 N40 Gd12 -160.9(18) . . . . ?
N18 C211 N40 C213 0.0 . . . . ?
N18 C212 C213 N40 0.0 . . . . ?
C212 C213 N40 Gd12 160.1(18) . . . . ?
C212 C213 N40 C211 0.0 . . . . ?
N40 C211 N18 C69 169(3) . . . . ?
N40 C211 N18 C212 0.0 . . . . ?
C214 C38 C39 N26 91(3) . . . . ?
C214 C38 C39 C118 -160(2) . . . . ?
C214 C38 C39 C296 -37(4) . . . . ?
C216 C265 C285 C263 -165(3) . . . . ?
F170 C219 C263 O38 152(3) . . . . ?
F170 C219 C263 C285 -30(4) . . . . ?
F171 C252 C288 O64A 57(5) . . . . ?
F171 C252 C288 C337 -128(4) . . . . ?
C218 N17 C202 C145 -106(3) . . . . ?
C218 N17 C202 C165 18(4) . . . . ?
C218 N17 C202 C302 134(3) . . . . ?
C218 N34 C165 C122 150(3) . . . . ?
C218 N34 C165 C202 30(4) . . . . ?
C218 N34 C165 C272 -101(3) . . . . ?
C218 C130 C131 C132 179(2) . . . . ?
C219 C263 C285 C265 170(3) . . . . ?
C220 C187 C373 F99 86(4) . . . . ?
C220 C187 C373 F318 -39(5) . . . . ?
C220 C187 C373 F319 -150(4) . . . . ?
C220 C190 C286 F112 -134(4) . . . . ?
C220 C190 C286 F167 111(4) . . . . ?
C220 C190 C286 F173 -19(5) . . . . ?
C220 C190 C381 F344 75(6) . . . . ?
C220 C190 C381 F345 -174(5) . . . . ?
C220 C190 C381 F346 -39(6) . . . . ?
C221 C40 C59 F62 -150(4) . . . . ?
C221 C40 C59 F80 -31(5) . . . . ?
C221 C40 C59 F203 98(4) . . . . ?
C221 C40 C378 F332 -112(4) . . . . ?
C221 C40 C378 F333 -1(5) . . . . ?
C221 C40 C378 F334 120(4) . . . . ?
C221 C117 C377 F329 175(4) . . . . ?
C221 C117 C377 F330 -62(5) . . . . ?
C221 C117 C377 F331 60(5) . . . . ?
C223 C312 C313 F111 -112(4) . . . . ?
C223 C312 C313 F117 126(3) . . . . ?
C223 C312 C313 F154 11(4) . . . . ?
C223 C312 C376 F326 60(5) . . . . ?
C223 C312 C376 F327 -180(4) . . . . ?
C223 C312 C376 F328 -62(5) . . . . ?
C224 N31 C185 C90 170(3) . . . . ?
C224 N31 C185 N44 -4(4) . . . . ?
C225 N24 C226 C227 0.0 . . . . ?
N24 C225 N5 C134 175(3) . . . . ?
N24 C225 N5 C227 0.0 . . . . ?
N24 C226 C227 N5 0.0 . . . . ?
C226 C227 N5 C134 -174(3) . . . . ?
C226 C227 N5 C225 0.0 . . . . ?
N5 C225 N24 Gd10 -172.2(17) . . . . ?
N5 C225 N24 C226 0.0 . . . . ?
C228 C229 N22 Gd9 -167.8(15) . . . . ?
C228 C229 N22 C230 0.0 . . . . ?
C229 C228 N27 C92 171(2) . . . . ?
C229 C228 N27 C230 0.0 . . . . ?
C229 N22 C230 N27 0.0 . . . . ?
N22 C230 N27 C92 -172(2) . . . . ?
N22 C230 N27 C228 0.0 . . . . ?
N27 C228 C229 N22 0.0 . . . . ?
C231 C232 C233 C234 0.0 . . . . ?
C232 C143 N43 O82 -5(5) . . . . ?
C232 C143 N43 C126 175(3) . . . . ?
C232 C231 C236 N38 -176(2) . . . . ?
C232 C231 C236 C235 0.0 . . . . ?
C232 C233 C234 N14 -180(2) . . . . ?
C232 C233 C234 C235 0.0 . . . . ?
C233 C234 C235 C236 0.0 . . . . ?
C234 N14 C137 N42 -174(2) . . . . ?
C234 C235 C236 N38 176.2(19) . . . . ?
C234 C235 C236 C231 0.0 . . . . ?
C236 N38 C84 N36 -173(2) . . . . ?
C236 C231 C232 C143 173(2) . . . . ?
C236 C231 C232 C233 0.0 . . . . ?
C237 C141 C160 O71 -2(7) . . . . ?
C237 C141 C160 C299 -179(4) . . . . ?
C237 C141 C160 C380 174(4) . . . . ?
C238 C146 C271 F113 7(5) . . . . ?
C238 C146 C271 F127 -97(4) . . . . ?
C238 C146 C271 F138 132(4) . . . . ?
C238 C146 C371 F113 -31(5) . . . . ?
C238 C146 C371 F309 -139(4) . . . . ?
C238 C146 C371 F310 95(5) . . . . ?
C238 C305 C348 F252 10(6) . . . . ?
C238 C305 C348 F253 129(6) . . . . ?
C238 C305 C348 F254 -102(6) . . . . ?
F174 C138 C186 O47 -168(4) . . . . ?
F174 C138 C186 C282 24(5) . . . . ?
C239 C114 C158 C280 -177(3) . . . . ?
F177 C210 C297 O81 121(6) . . . . ?
F177 C210 C297 C306 -60(8) . . . . ?
C241 C242 N47 Gd11 -179.8(15) . . . . ?
C241 C242 N47 C243 0.0 . . . . ?
C242 C241 N23 C88 170(2) . . . . ?
C242 C241 N23 C243 0.0 . . . . ?
C242 N47 C243 N23 0.0 . . . . ?
N47 C243 N23 C88 -170(2) . . . . ?
N47 C243 N23 C241 0.0 . . . . ?
N23 C88 C89 C90 -176(2) . . . . ?
N23 C241 C242 N47 0.0 . . . . ?
N45 C245 N16 C71 178(2) . . . . ?
N45 C245 N16 C246 0.0 . . . . ?
C245 N45 C247 C246 0.0 . . . . ?
C245 N16 C246 C247 0.0 . . . . ?
N16 C246 C247 N45 0.0 . . . . ?
C247 N45 C245 N16 0.0 . . . . ?
C248 C124 C144 O46 -2(5) . . . . ?
C248 C124 C144 C150 -171(3) . . . . ?
C250 C4 C5 N32 85(3) . . . . ?
C250 C4 C5 C267 -158(3) . . . . ?
C250 C4 C5 C308 -28(4) . . . . ?
C252 C288 O64A Gd10 166(2) . . . . ?
C252 C288 C337 C336 177(4) . . . . ?
C254 C188 C196 C251 176(7) . . . . ?
C256 C102 C156 F68 -134(4) . . . . ?
C256 C102 C156 F145 110(4) . . . . ?
C256 C102 C156 F160 -16(4) . . . . ?
C256 C102 C359 F282 14(5) . . . . ?
C256 C102 C359 F283 138(4) . . . . ?
C256 C102 C359 F284 -101(4) . . . . ?
C256 C149 C260 F122 -2(5) . . . . ?
C256 C149 C260 F143 -115(4) . . . . ?
C256 C149 C260 F158 129(4) . . . . ?
C256 C149 C360 F285 -148(5) . . . . ?
C256 C149 C360 F286 -17(6) . . . . ?
C256 C149 C360 F287 100(6) . . . . ?
C257 C18 N9 O2 39(4) . . . . ?
C257 C18 N9 C19 -147(3) . . . . ?
C258 C262 C282 C186 153(4) . . . . ?
C259 N44 C185 N31 -21(4) . . . . ?
C259 N44 C185 C90 166(4) . . . . ?
F181 C240 C280 O44 149(3) . . . . ?
F181 C240 C280 C158 -23(4) . . . . ?
C260 C149 C256 C102 177(3) . . . . ?
F185 C195 C205 O27 57(4) . . . . ?
F185 C195 C205 C167 -120(3) . . . . ?
F187 C261 C277 O86 173(3) . . . . ?
F187 C261 C277 C274 -6(5) . . . . ?
C264 C194 C322 F116 92(11) . . . . ?
C264 C194 C322 F118 -40(13) . . . . ?
C264 C194 C322 F213 -154(12) . . . . ?
C264 C294 C325 F133 -105(11) . . . . ?
C264 C294 C325 F176 15(12) . . . . ?
C264 C294 C325 F202 140(11) . . . . ?
C267 C5 N32 C6 -98(3) . . . . ?
C267 C5 N32 O70 69(4) . . . . ?
C270 C126 N43 O82 89(3) . . . . ?
C270 C126 N43 C143 -91(3) . . . . ?
C270 C126 C182 N25 88(3) . . . . ?
C270 C126 C182 C284 -36(4) . . . . ?
C270 C126 C182 C304 -165(2) . . . . ?
F189 C252 C288 O64A 178(4) . . . . ?
F189 C252 C288 C337 -7(6) . . . . ?
F190 C252 C288 O64A -64(5) . . . . ?
F190 C252 C288 C337 112(5) . . . . ?
C271 C146 C238 C305 -178(4) . . . . ?
C272 C165 C202 N17 98(3) . . . . ?
C272 C165 C202 C145 -157(3) . . . . ?
C272 C165 C202 C302 -13(4) . . . . ?
F191 C258 C262 O48 178(4) . . . . ?
F191 C258 C262 C282 20(5) . . . . ?
C274 C277 C355 F276 58(5) . . . . ?
C274 C277 C355 F277 -70(5) . . . . ?
C274 C277 C355 F278 152(4) . . . . ?
C274 C300 C321 F188 101(6) . . . . ?
C274 C300 C321 F198 -56(7) . . . . ?
C274 C300 C321 F204 -160(5) . . . . ?
C274 C357 C358 F279 30(8) . . . . ?
C274 C357 C358 F280 -134(7) . . . . ?
C274 C357 C358 F281 124(7) . . . . ?
C275 C17 C18 N9 -93(3) . . . . ?
C275 C17 C18 C80 159(3) . . . . ?
C275 C17 C18 C257 27(4) . . . . ?
C276 C148 C203 O52 -1(6) . . . . ?
C276 C148 C203 C111 -172(3) . . . . ?
C277 C274 C300 O57 -13(11) . . . . ?
C277 C274 C300 C321 -178(4) . . . . ?
C277 C274 C357 O57 -15(12) . . . . ?
C277 C274 C357 C358 163(5) . . . . ?
C278 C81 C86 C139 174(3) . . . . ?
C279 C4 C5 N32 -145(3) . . . . ?
C279 C4 C5 C267 -27(4) . . . . ?
C279 C4 C5 C308 102(3) . . . . ?
F195 C85 C157 O43 -77(3) . . . . ?
F195 C85 C157 C128 96(4) . . . . ?
F196 C266 C305 O1 -44(5) . . . . ?
F196 C266 C305 C238 117(3) . . . . ?
C282 C186 C350 F258 135(5) . . . . ?
C282 C186 C350 F259 -111(4) . . . . ?
C282 C186 C350 F260 6(6) . . . . ?
C282 C262 C349 F255 -105(4) . . . . ?
C282 C262 C349 F256 4(5) . . . . ?
C282 C262 C349 F257 136(5) . . . . ?
C283 C17 C18 N9 147(3) . . . . ?
C283 C17 C18 C80 39(3) . . . . ?
C283 C17 C18 C257 -94(3) . . . . ?
C285 C263 C382 F347 -140(4) . . . . ?
C285 C263 C382 F348 -30(5) . . . . ?
C285 C263 C382 F349 91(5) . . . . ?
C285 C265 C361 F288 -10(5) . . . . ?
C285 C265 C361 F289 110(4) . . . . ?
C285 C265 C361 F290 -144(5) . . . . ?
C286 C190 C220 C187 -164(4) . . . . ?
C287 C224 C259 N44 77(3) . . . . ?
C287 C224 C259 C180 -165(3) . . . . ?
C287 C224 C259 C273 -33(4) . . . . ?
C291 C126 N43 O82 -30(5) . . . . ?
C291 C126 N43 C143 149(3) . . . . ?
C291 C126 C182 N25 -150(3) . . . . ?
C291 C126 C182 C284 87(4) . . . . ?
C291 C126 C182 C304 -42(4) . . . . ?
C292 C293 C351 F39 1(4) . . . . ?
C292 C293 C351 F97 -121(3) . . . . ?
C292 C293 C351 F129 119(3) . . . . ?
C292 C298 C352 F267 -82(5) . . . . ?
C292 C298 C352 F268 38(5) . . . . ?
C292 C298 C352 F269 160(4) . . . . ?
C293 C292 C298 O31 4(7) . . . . ?
C293 C292 C298 C269 -172(4) . . . . ?
C293 C292 C298 C352 -177(4) . . . . ?
C295 C198 C379 F335 6(5) . . . . ?
C295 C198 C379 F336 139(5) . . . . ?
C295 C198 C379 F337 -117(4) . . . . ?
C295 C215 C311 F207 -4(5) . . . . ?
C295 C215 C311 F208 113(4) . . . . ?
C295 C215 C311 F211 -124(4) . . . . ?
C298 C292 C293 O84 3(7) . . . . ?
C298 C292 C293 C351 -173(3) . . . . ?
F200 C161 C187 O28 -33(5) . . . . ?
F200 C161 C187 C220 142(4) . . . . ?
C300 C274 C277 O86 11(7) . . . . ?
C300 C274 C277 C261 -171(5) . . . . ?
N46 C54 C101 C96 -154(2) . . . . ?
N46 C54 C101 C100 27(4) . . . . ?
N46 C163 C209 N12 21(2) . . . . ?
N46 C163 C209 C189 -84(2) . . . . ?
N46 C163 C209 C222 141(3) . . . . ?
C303 C224 C259 N44 -147(3) . . . . ?
C303 C224 C259 C180 -29(5) . . . . ?
C303 C224 C259 C273 103(4) . . . . ?
C306 C301 C310 F124 -76(8) . . . . ?
C306 C301 C310 F201 160(7) . . . . ?
C306 C301 C310 F215 49(8) . . . . ?
C308 C5 N32 C6 145(3) . . . . ?
C308 C5 N32 O70 -48(5) . . . . ?
C310 C301 C306 C297 151(8) . . . . ?
C311 C215 C295 C198 -171(3) . . . . ?
F209 C324 C384 C314 19(7) . . . . ?
F209 C324 C384 O87 -165(5) . . . . ?
F210 C324 C384 C314 -92(6) . . . . ?
F210 C324 C384 O87 84(6) . . . . ?
C314 C315 C332 F222 -140(5) . . . . ?
C314 C315 C332 F223 -36(7) . . . . ?
C314 C315 C332 F226 110(7) . . . . ?
C315 C314 C384 O87 27(8) . . . . ?
C315 C314 C384 C324 -157(5) . . . . ?
C315 C314 C384 C333 179(5) . . . . ?
C316 C128 C157 O43 -11(6) . . . . ?
C316 C128 C157 C85 178(3) . . . . ?
C318 N28 C319 C50 -172(2) . . . . ?
C318 N28 C319 N33 12(3) . . . . ?
N28 C318 C320 C123 -88(3) . . . . ?
N28 C318 C320 C204 148(2) . . . . ?
N28 C318 C320 N33 24(2) . . . . ?
N28 C319 N33 O59 177(2) . . . . ?
N28 C319 N33 C320 5(3) . . . . ?
C319 C50 C51 C52 174.7(19) . . . . ?
C319 N33 C320 C123 99(3) . . . . ?
C319 N33 C320 C204 -143(3) . . . . ?
C319 N33 C320 C318 -19(3) . . . . ?
C320 C318 N28 O83 171(3) . . . . ?
C320 C318 N28 C319 -22(3) . . . . ?
C322 C194 C264 C294 162(11) . . . . ?
C323 C107 C206 C217 -178(3) . . . . ?
F212 C155 C315 O75 -173(5) . . . . ?
F212 C155 C315 C314 -14(8) . . . . ?
F214 C324 C384 C314 150(5) . . . . ?
F214 C324 C384 O87 -34(7) . . . . ?
C327 C328 C329 O85 21(15) . . . . ?
C327 C328 C329 C331 178(9) . . . . ?
C328 C327 C330 F216 46(10) . . . . ?
C328 C327 C330 F217 -82(9) . . . . ?
C328 C327 C330 F221 162(8) . . . . ?
C328 C329 C331 F218 -107(8) . . . . ?
C328 C329 C331 F219 16(9) . . . . ?
C328 C329 C331 F220 139(8) . . . . ?
C330 C327 C328 C329 167(8) . . . . ?
F224 C333 C384 C314 -38(7) . . . . ?
F224 C333 C384 O87 118(5) . . . . ?
F225 C333 C384 C314 73(6) . . . . ?
F225 C333 C384 O87 -131(5) . . . . ?
F227 C333 C384 C314 -169(5) . . . . ?
F227 C333 C384 O87 -13(7) . . . . ?
F228 C334 C336 O73A -52(5) . . . . ?
F228 C334 C336 C337 126(5) . . . . ?
F229 C334 C336 O73A 63(5) . . . . ?
F229 C334 C336 C337 -119(5) . . . . ?
O64A C288 C335 F231 15(7) . . . . ?
O64A C288 C335 F232 138(5) . . . . ?
O64A C288 C335 F233 -106(6) . . . . ?
O64A C288 C337 C336 -8(7) . . . . ?
O73A C336 C337 C288 4(7) . . . . ?
F230 C334 C336 O73A -172(5) . . . . ?
F230 C334 C336 C337 6(7) . . . . ?
C334 C336 C337 C288 -174(4) . . . . ?
C335 C288 O64A Gd10 167(3) . . . . ?
C335 C288 C337 C336 175(4) . . . . ?
C337 C288 O64A Gd10 -10(8) . . . . ?
C337 C288 C335 F231 -168(5) . . . . ?
C337 C288 C335 F232 -46(7) . . . . ?
C337 C288 C335 F233 70(6) . . . . ?
F234 C338 C339 O81 -96(8) . . . . ?
F234 C338 C339 C341 101(8) . . . . ?
F236 C338 C339 O81 14(8) . . . . ?
F236 C338 C339 C341 -149(7) . . . . ?
C338 C339 C341 C340 175(8) . . . . ?
F237 C338 C339 O81 131(7) . . . . ?
F237 C338 C339 C341 -32(8) . . . . ?
C341 C340 C342 F235 154(7) . . . . ?
C341 C340 C342 F238 26(9) . . . . ?
C341 C340 C342 F239 -87(8) . . . . ?
C342 C340 C341 C339 -165(9) . . . . ?
C343 C344 C345 O77 -6(22) . . . . ?
C343 C344 C345 C347 -162(12) . . . . ?
C344 C343 C346 F242 -145(10) . . . . ?
C344 C343 C346 F243 -25(11) . . . . ?
C344 C343 C346 F244 109(10) . . . . ?
C344 C345 C347 F240 116(12) . . . . ?
C344 C345 C347 F241 -15(14) . . . . ?
C344 C345 C347 F245 -128(12) . . . . ?
C346 C343 C344 C345 -178(11) . . . . ?
F246 C115 C248 O41 -56(5) . . . . ?
F246 C115 C248 C124 129(4) . . . . ?
F247 C115 C248 O41 55(5) . . . . ?
F247 C115 C248 C124 -120(4) . . . . ?
F248 C115 C248 O41 175(3) . . . . ?
F248 C115 C248 C124 0(4) . . . . ?
C349 C262 C282 C186 -174(4) . . . . ?
C350 C186 C282 C262 -160(4) . . . . ?
F261 C36 C60 O30 -25(5) . . . . ?
F261 C36 C60 C167 155(4) . . . . ?
F262 C36 C60 O30 91(4) . . . . ?
F262 C36 C60 C167 -88(4) . . . . ?
F263 C36 C60 O30 -137(4) . . . . ?
F263 C36 C60 C167 44(4) . . . . ?
F264 C195 C205 O27 -116(4) . . . . ?
F264 C195 C205 C167 67(4) . . . . ?
F265 C195 C205 O27 137(5) . . . . ?
F265 C195 C205 C167 -40(6) . . . . ?
F266 C195 C205 O27 -19(6) . . . . ?
F266 C195 C205 C167 164(5) . . . . ?
C357 C274 C277 O86 12(8) . . . . ?
C357 C274 C277 C355 167(6) . . . . ?
C359 C102 C256 C149 -170(3) . . . . ?
C360 C149 C256 C102 174(3) . . . . ?
C361 C265 C285 C263 167(4) . . . . ?
C362 C72 C168 C43 168(4) . . . . ?
C363 C43 C168 C72 -177(3) . . . . ?
C364 C107 C206 C217 -166(3) . . . . ?
C367 C255 C368 F304 -17(6) . . . . ?
C367 C255 C368 F306 -128(5) . . . . ?
C367 C255 C368 F307 113(5) . . . . ?
C367 C366 C369 F303 86(7) . . . . ?
C367 C366 C369 F305 -33(8) . . . . ?
C367 C366 C369 F308 -163(6) . . . . ?
C368 C255 C367 C366 160(6) . . . . ?
C369 C366 C367 C255 -177(5) . . . . ?
C371 C146 C238 C305 -159(4) . . . . ?
F311 C85 C157 O43 -35(5) . . . . ?
F311 C85 C157 C128 138(5) . . . . ?
F312 C85 C157 O43 77(5) . . . . ?
F312 C85 C157 C128 -111(5) . . . . ?
F313 C85 C157 O43 -163(4) . . . . ?
F313 C85 C157 C128 10(6) . . . . ?
F317 C161 C187 O28 88(4) . . . . ?
F317 C161 C187 C220 -98(5) . . . . ?
C373 C187 C220 C190 -171(4) . . . . ?
C375 C81 C86 C139 169(3) . . . . ?
C377 C117 C221 C40 -176(3) . . . . ?
C378 C40 C221 C117 178(3) . . . . ?
C379 C198 C295 C215 176(4) . . . . ?
C381 C190 C220 C187 -177(4) . . . . ?
C382 C263 C285 C265 -164(3) . . . . ?
C383 C114 C158 C280 -176(3) . . . . ?
C384 C314 C315 O75 -30(8) . . . . ?
C384 C314 C315 C155 178(5) . . . . ?
C384 C314 C315 C332 168(5) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.486(4)
2 0.514(4)
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.958 -0.843 0.131 1655.8 195.3 '4 C6H14'
2 -0.567 0.046 0.619 1409.8 174.1 '3.5 C6H14'
3 -0.602 0.546 0.381 1409.8 172.5 '3.5 C6H14'
4 -0.915 -0.006 0.869 1655.8 195.2 '4 C6H14'
5 0.105 0.716 0.498 22.8 0.0 ?
6 0.194 0.283 0.750 7.2 0.0 ?
7 0.328 0.830 0.738 24.4 0.0 ?
8 0.354 0.737 0.301 8.1 1.0 ?
9 0.456 0.246 0.020 16.9 0.0 ?
10 0.544 0.746 0.980 16.9 1.0 ?
11 0.646 0.238 0.699 8.1 1.0 ?
12 0.672 0.330 0.262 24.4 0.0 ?
13 0.806 0.783 0.250 7.2 0.6 ?
14 0.895 0.216 0.502 22.8 0.0 ?
