#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:01:25 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300823 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/84/7718495.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_7718495
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         'C83 H51 F54 Gd3 N12 O22, 2.25[C6H14]'
_chemical_formula_sum            'C96.5 H82.5 F54 Gd3 N12 O22'
_chemical_formula_weight         3259.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-27
_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                 107.288(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.0907(8)
_cell_length_b                   23.0966(6)
_cell_length_c                   23.9398(10)
_cell_measurement_reflns_used    15364
_cell_measurement_temperature    300
_cell_measurement_theta_max      61.8470
_cell_measurement_theta_min      3.8340
_cell_volume                     13774.5(9)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  94.00   0.50    9.00    --    5.00  57.00-120.00  238
  2  ω    -82.00  40.00   0.50    9.00    --  -49.00  71.00  11.66  244
  3  ω   -138.00 -16.00   0.50    9.00    --  -49.00 -70.00  98.36  244
  4  ω    -79.00  40.00   0.50    9.00    --  -49.00  57.00   0.00  238
  5  ω   -138.00 -19.00   0.50    9.00    --  -49.00 -57.00 150.00  238
  6  ω   -138.00 -18.00   0.50    9.00    --  -49.00 -45.00  25.62  240
  7  ω   -199.00 -77.00   0.50    5.00    -- -110.00 -68.00 -19.54  244
  8  ω   -103.00 -77.00   0.50    5.00    -- -110.00 -71.00  -8.35   52
  9  ω   -199.00 -78.00   0.50    5.00    -- -110.00 -71.00 -72.12  242
 10  ω   -199.00 -77.00   0.50    5.00    -- -110.00 -72.00-168.26  244
 11  ω    -90.00 -63.00   0.50    5.00    -- -110.00  72.00 -60.00   54
 12  ω   -191.00-111.00   0.50    5.00    -- -110.00 -72.00 -37.08  160
 13  ω   -105.00 -80.00   0.50    5.00    -- -110.00 -57.00-120.00   50
 14  ω   -192.00 -81.00   0.50    5.00    -- -110.00 -63.00 -90.69  222
 15  ω   -157.00-118.00   0.50    5.00    -- -110.00 -57.00-120.00   78
 16  ω   -170.00-143.00   0.50    5.00    -- -110.00 -71.00  -8.35   54
 17  ω   -107.00 -35.00   0.50    5.00    -- -110.00  72.00   0.00  144
 18  ω   -139.00 -32.00   0.50    5.00    -- -110.00  72.00-150.00  214
 19  ω   -107.00 -82.00   0.50    5.00    -- -110.00  72.00 120.00   50
 20  ω   -142.00-117.00   0.50    5.00    -- -110.00 -72.00  30.00   50
 21  ω   -101.00 -76.00   0.50    5.00    -- -110.00 -72.00  30.00   50
 22  ω   -102.00 -70.00   0.50    5.00    -- -110.00  72.00 -30.00   64
 23  ω   -179.00 -77.00   0.50    5.00    -- -110.00 -71.00 -45.12  204
 24  ω    -96.00 -42.00   0.50    5.00    -- -110.00  72.00 -90.00  108
 25  ω   -100.00 -73.00   0.50    5.00    -- -110.00  72.00  90.00   54
 26  ω   -199.00 -81.00   0.50    5.00    -- -110.00 -57.00-150.00  236
 27  ω   -183.00 -77.00   0.50    5.00    -- -110.00 -71.00  14.09  212
 28  ω    -74.00 -21.00   0.50    5.00    -- -110.00  72.00-180.00  106
 29  ω   -137.00 -79.00   0.50    5.00    -- -110.00  72.00-180.00  116
 30  ω   -112.00 -46.00   0.50    5.00    -- -110.00  72.00  30.00  132
 31  ω   -104.00 -77.00   0.50    5.00    -- -110.00 -69.00 -23.37   54
 32  ω   -102.00 -76.00   0.50    5.00    -- -110.00 -72.00   0.00   52
 33  ω   -103.00 -77.00   0.50    5.00    -- -110.00 -71.00  21.94   52
 34  ω   -104.00 -76.00   0.50    5.00    -- -110.00 -72.00 -37.08   56
 35  ω   -103.00 -77.00   0.50    5.00    -- -110.00 -70.00  24.03   52
 36  ω   -102.00 -76.00   0.50    5.00    -- -110.00 -72.00 -30.00   52
 37  ω   -198.00 -77.00   0.50    5.00    -- -110.00 -68.00  -0.09  242
;
_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      0.0172212000
_diffrn_orient_matrix_UB_12      -0.0635565000
_diffrn_orient_matrix_UB_13      0.0142777000
_diffrn_orient_matrix_UB_21      -0.0225171000
_diffrn_orient_matrix_UB_22      -0.0163510000
_diffrn_orient_matrix_UB_23      -0.0598566000
_diffrn_orient_matrix_UB_31      0.0611922000
_diffrn_orient_matrix_UB_32      0.0119956000
_diffrn_orient_matrix_UB_33      -0.0057520000
_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  0.1634
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            113504
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        46.093
_diffrn_reflns_theta_max         46.093
_diffrn_reflns_theta_min         3.548
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.442
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24590
_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    1.572
_exptl_crystal_description       plate
_exptl_crystal_F_000             6398
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.00007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2216
_refine_ls_number_reflns         11776
_refine_ls_number_restraints     4250
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1674P)²+8.2281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8425
_reflns_number_total             11776
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03488k2.cif
_cod_data_source_block           Gd-300K
_cod_depositor_comments
'Adding full bibliography for 7718494--7718497.cif.'
_cod_original_cell_volume        13774.5(8)
_cod_original_formula_sum        'C96.50 H82.50 F54 Gd3 N12 O22'
_cod_database_code               7718495
_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   0.452
_shelx_estimated_absorpt_t_min   0.254
_olex2_refinement_description
;
1. 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
2. Restrained distances
 O2A-O2B
 0.5 with sigma of 0.01
 C69B-C69A
 0.3 with sigma of 0.001
 C9-N4
 1.4 with sigma of 0.01
 C9-N8
 1.2 with sigma of 0.005
 N10A-C19
 1.5 with sigma of 0.01
 Gd3B_$1-N12
 2.5 with sigma of 0.01
 O2B-C69B \\sim O1-C58 \\sim O2A-C69B
 with sigma of 0.01
 O4B-C7B \\sim O4A-C7A \\sim O3B-C5B \\sim O3A-C5A
 with sigma of 0.02
 C7A-C8A \\sim C8B-C7B \\sim C4A-C5B \\sim C9B-C10B \\sim C9A-C10A \\sim
C3B-C69B \\sim C58-C51 \\sim C13A-
 C12B \\sim C13B-C12A
 with sigma of 0.01
 C68-C69B \\sim C68-C58
 with sigma of 0.02
 N10-C19 \\sim N10A-C19
 with sigma of 0.02
 N10-O16 \\sim N10A-O16A
 with sigma of 0.02
 N10-C43 \\sim N10A-C43
 with sigma of 0.02
 C19-O16 \\sim C19-O16A
 with sigma of 0.04
 O16-C43 \\sim O16A-C43
 with sigma of 0.04
 F43B-F45B \\sim F44B-F45B \\sim F44B-F43B \\sim F43A-F45A \\sim F44A-F45A
\\sim F43A-F44A \\sim F51B-
 F50B \\sim F50B-F49B \\sim F51B-F49B \\sim F51A-F49A \\sim F50A-F49A \\sim
F48B-F46B \\sim F47B-F46B ~
 F47B-F48B \\sim F54A-F53A \\sim F52A-F53A \\sim F52A-F54A \\sim F52B-F53B
\\sim F54B-F53B \\sim F52B-
 F54B \\sim F40B-F42B \\sim F40B-F41B \\sim F42B-F41B
 with sigma of 0.01
 O3A-C5B \\sim O3A-C5A
 with sigma of 0.02
 F42B-C13B \\sim F40B-C13B \\sim F41B-C13B \\sim F39A-C13A \\sim F37A-C13A
\\sim F38A-C13A \\sim F43A-
 C8A \\sim F44A-C8A \\sim F45A-C8A \\sim F44B-C8B \\sim F45B-C8B \\sim F43B-C8B
\\sim F47B-C4B \\sim F48B-
 C4B \\sim F46B-C4B \\sim F47A-C4A \\sim F48A-C4A \\sim F46A-C4A \\sim F50B-C3B
\\sim F51B-C3B \\sim F49B-
 C3B \\sim F49A-C3A \\sim F50A-C3A \\sim F51A-C3A \\sim F54B-C51 \\sim F52B-C51
\\sim F53B-C51 \\sim F19B-
 C1C \\sim F21B-C1C \\sim F20B-C1C \\sim F38B-C9B \\sim F13A-C49 \\sim F7B-C66
\\sim F17A-C65 \\sim F39B-C9B
 with sigma of 0.02
 C5B-C6A \\sim C5A-C6A
 with sigma of 0.02
 C5B-C4A \\sim C5A-C4A
 with sigma of 0.02
 C5B-O3B \\sim C5A-O3B
 with sigma of 0.02
 C5B-C6B \\sim C5A-C6B
 with sigma of 0.02
 C5B-F48B \\sim C5A-F48B
 with sigma of 0.02
 C5B-C4A \\sim C5B-C4B
 with sigma of 0.02
 C4A-C5A \\sim C4B-C5A
 with sigma of 0.02
 F48A-C4A \\sim F48A-C4B
 with sigma of 0.02
 C5A-C4A \\sim C4B-C5B \\sim C5A-C6A \\sim C6B-C7B \\sim C6B-C5B \\sim C6A-C7A
\\sim C7A-C8A \\sim C8B-C7B
 with sigma of 0.02
 F46A-C4A \\sim F46A-C4B
 with sigma of 0.02
 F47A-C4A \\sim F47A-C4B
 with sigma of 0.02
 C4A-F47B \\sim C4B-F47B
 with sigma of 0.02
 C4A-F46B \\sim C4B-F46B
 with sigma of 0.02
 C1C-C57 \\sim C1B-C57 \\sim C54-C2A \\sim C2B-C54
 with sigma of 0.02
 F21A-C23 \\sim F23B-C23
 with sigma of 0.02
 F20A-C23 \\sim F22B-C23
 with sigma of 0.02
 F19A-C23 \\sim F24B-C23
 with sigma of 0.02
 F14A-C49 \\sim F14B-C49 \\sim F15B-C49 \\sim F15A-C49 \\sim F13B-C49 \\sim
F13A-C49 \\sim F8B-C66 ~
 F9B-C66 \\sim F9A-C66 \\sim F7A-C66 \\sim F7B-C66 \\sim F8A-C66 \\sim F11B-C33
\\sim F10A-C33 \\sim F10B-
 C33 \\sim F11A-C33 \\sim F12A-C33 \\sim F12B-C33
 with sigma of 0.02
 F8B-F7B \\sim F9B-F8B \\sim F9B-F7B
 with sigma of 0.01
 F36B-C28 \\sim F35A-C28 \\sim F35B-C28 \\sim F34A-C28 \\sim F34B-C28 \\sim
F36A-C28
 with sigma of 0.01
 C13A-C12A \\sim C13B-C12B \\sim C9A-C10A \\sim C9B-C10B \\sim C5A-C4A \\sim
C5B-C4B \\sim C8B-C7B ~
 C8A-C7A \\sim C58-C51 \\sim C69B-C3A \\sim C69A-C3B
 with sigma of 0.01
 O5A-C10A \\sim O5B-C10B \\sim O6A-C12A \\sim O6B-C12B
 with sigma of 0.02
3. Rigid bond restraints
 C12B, C13B, C11B, C10B, C9B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(O4B) \\sim Ueq, Uanis(O4A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C12B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2B) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(F53B) \\sim Ueq, Uanis(F54B)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Sof(F31B)=Sof(F33B)=Sof(F32B)=1-FVAR(1)
 Sof(F32A)=Sof(F33A)=Sof(F31A)=FVAR(1)
 Sof(F34B)=Sof(F35B)=Sof(F36B)=1-FVAR(2)
 Sof(F35A)=Sof(F34A)=Sof(F36A)=FVAR(2)
 Sof(F25B)=Sof(F26B)=Sof(F27B)=1-FVAR(3)
 Sof(F30A)=Sof(F29A)=Sof(F28A)=FVAR(3)
 Sof(F7B)=Sof(F8B)=Sof(F9B)=1-FVAR(4)
 Sof(F8A)=Sof(F7A)=Sof(F9A)=FVAR(4)
 Sof(F10B)=Sof(F12B)=Sof(F11B)=1-FVAR(5)
 Sof(F11A)=Sof(F10A)=Sof(F12A)=FVAR(5)
 Sof(F13B)=Sof(F14B)=Sof(F15B)=1-FVAR(6)
 Sof(F14A)=Sof(F15A)=Sof(F13A)=FVAR(6)
 Sof(F17B)=Sof(F16B)=Sof(F18B)=1-FVAR(7)
 Sof(F16A)=Sof(F18A)=Sof(F17A)=FVAR(7)
 Sof(C1C)=Sof(F20B)=Sof(F19B)=Sof(F21B)=Sof(C2B)=Sof(F28B)=Sof(F29B)=Sof(F30B)=
 1-FVAR(8)
 Sof(F25A)=Sof(F23A)=Sof(F27A)=Sof(C2A)=Sof(F22A)=Sof(F24A)=Sof(F26A)=Sof(C1B)=
 FVAR(8)
 Sof(F53B)=Sof(F54B)=Sof(F52B)=Sof(C5B)=Sof(Gd3B)=Sof(O6B)=Sof(O5B)=Sof(O4B)=
 Sof(O3B)=Sof(F41B)=Sof(F47B)=Sof(F42B)=Sof(F38B)=Sof(F39B)=Sof(C10B)=Sof(F45B)=
 Sof(F44B)=Sof(F37B)=Sof(C13B)=Sof(F43B)=Sof(F40B)=Sof(F46B)=Sof(C8B)=Sof(F49B)=
 Sof(C11B)=Sof(H11B)=Sof(F50B)=Sof(C7B)=Sof(C6B)=Sof(H6B)=Sof(F48B)=Sof(F51B)=
 Sof(C9B)=Sof(C3B)=Sof(C4B)=1-FVAR(9)
 Sof(Gd3A)=Sof(O6A)=Sof(O5A)=Sof(O4A)=Sof(O3A)=Sof(F38A)=Sof(F48A)=Sof(F39A)=
 Sof(F40A)=Sof(F42A)=Sof(C10A)=Sof(F45A)=Sof(F44A)=Sof(F41A)=Sof(C13A)=
 Sof(F43A)=Sof(F37A)=Sof(F46A)=Sof(C8A)=Sof(F49A)=Sof(C11A)=Sof(H11A)=Sof(F50A)=
 Sof(C7A)=Sof(C6A)=Sof(H6A)=Sof(F47A)=Sof(F51A)=Sof(C9A)=Sof(C3A)=Sof(C4A)=
 Sof(F53A)=Sof(F54A)=Sof(F52A)=Sof(C5A)=FVAR(9)
 Sof(F24B)=Sof(F23B)=Sof(F22B)=1-FVAR(10)
 Sof(F21A)=Sof(F20A)=Sof(F19A)=FVAR(10)
 Fixed Sof: N10(0.9) O2B(0.5) O16(0.9) C12B(0.3) C12A(0.7) H68(0.5) H68A(0.5)
 C69B(0.5) O16A(0.1) N10A(0.1) O2A(0.5) C69A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C11(H11), C12(H12), C15(H15), C17(H17),
 C18(H18), C21(H21), C22(H22), C26(H26), C34(H34), C36(H36), C37(H37), C38(H38),
  C41(H41), C42(H42), C45(H45), C47(H47), C50(H50), C53(H53), C56(H56),
 C61(H61), C11A(H11A), C6A(H6A), C11B(H11B), C68(H68), C68(H68A), C6B(H6B)
6.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C1A(H1AA,H1AB,H1AC), C52(H52A,H52B,H52C), C55(H55A,H55B,
 H55C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C63(H63A,
 H63B,H63C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 452 electrons were 
found in a volume of 3302Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2.25[C6H14] per formula unit 
which account for 450 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 4.958
_oxdiff_exptl_absorpt_empirical_full_min 0.337
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.70085(3) 0.35184(3) 0.28388(4) 0.0753(4) Uani 1 1 d . . . . .
Gd2 Gd 0.38799(3) 0.25877(4) 0.37496(4) 0.0825(4) Uani 1 1 d . . . . .
Gd3A Gd 1.0044(3) 0.5234(3) 0.2516(2) 0.1080(13) Uani 0.614(6) 1 d . U P A 1
O7 O 0.6668(4) 0.3315(4) 0.1802(4) 0.106(2) Uani 1 1 d . U . . .
O17 O 0.6271(3) 0.2895(4) 0.2693(4) 0.101(2) Uani 1 1 d . U . . .
O18 O 0.7313(4) 0.2543(4) 0.2727(4) 0.109(3) Uani 1 1 d . U . . .
O3 O 0.7538(3) 0.3211(4) 0.3763(4) 0.108(3) Uani 1 1 d . U . . .
O4 O 0.4468(4) 0.3128(4) 0.4503(4) 0.114(3) Uani 1 1 d . U . . .
O5 O 0.4619(4) 0.1925(4) 0.3967(4) 0.114(3) Uani 1 1 d . U . . .
O6 O 0.3297(4) 0.3025(5) 0.2926(5) 0.131(3) Uani 1 1 d . U . . .
O8 O 0.6482(4) 0.4298(3) 0.2383(4) 0.109(3) Uani 1 1 d . U . . .
O9 O 0.7492(4) 0.4342(4) 0.3317(5) 0.129(3) Uani 1 1 d . U . . .
O10 O 0.3845(4) 0.2011(4) 0.2887(4) 0.119(3) Uani 1 1 d . U . . .
O11 O 0.3064(4) 0.2096(4) 0.3559(4) 0.123(3) Uani 1 1 d . U . . .
O12 O 0.3373(4) 0.3221(5) 0.4134(5) 0.137(3) Uani 1 1 d . U . . .
O13 O 0.7722(3) 0.3572(4) 0.2442(4) 0.107(3) Uani 1 1 d . U . . .
F2 F 0.3503(5) 0.1397(5) 0.1892(4) 0.173(4) Uani 1 1 d . U . . .
N1 N 0.3899(5) 0.2925(5) -0.0321(5) 0.106(3) Uani 1 1 d . U . . .
N2 N 0.4880(4) 0.3432(5) 0.2661(5) 0.099(3) Uani 1 1 d . U . . .
F5 F 0.5290(4) 0.1104(5) 0.4556(5) 0.162(3) Uani 1 1 d . U . . .
F6 F 0.5729(4) 0.1711(5) 0.4251(5) 0.174(4) Uani 1 1 d . U . . .
N3 N 0.4502(4) 0.3117(5) 0.3326(5) 0.101(3) Uani 1 1 d . U . . .
F3 F 0.4034(5) 0.2005(5) 0.1778(4) 0.178(4) Uani 1 1 d . U . . .
O14 O 0.6533(4) 0.3896(5) 0.3476(5) 0.139(3) Uani 1 1 d . U . . .
N4 N 0.6304(5) 0.4528(5) 0.1860(6) 0.107(3) Uani 1 1 d D U . . .
O6A O 0.9265(11) 0.5260(13) 0.1732(10) 0.139(4) Uani 0.614(6) 1 d D U P A 1
N5 N 0.4230(5) 0.3303(5) 0.0565(5) 0.103(3) Uani 1 1 d . U . . .
F1 F 0.4290(5) 0.1159(5) 0.1937(4) 0.188(4) Uani 1 1 d . U . . .
C14 C 0.4609(6) 0.3527(6) 0.1066(6) 0.095(3) Uani 1 1 d . U . . .
N6 N 0.9118(5) 0.3945(5) 0.3329(6) 0.129(3) Uani 1 1 d . U . . .
C1 C 0.5390(5) 0.4091(6) 0.1526(7) 0.099(3) Uani 1 1 d . U . . .
F30A F 0.6828(8) 0.3017(10) 0.0803(10) 0.137(5) Uani 0.609(18) 1 d . U P B 1
F21A F 0.5856(7) 0.1970(8) 0.3038(6) 0.147(5) Uani 0.679(12) 1 d D U P C 1
F25A F 0.7869(9) 0.5421(9) 0.3258(10) 0.167(7) Uani 0.625(11) 1 d . U P D 1
F23A F 0.6028(8) 0.4057(11) 0.4327(10) 0.172(5) Uani 0.625(11) 1 d . U P D 1
C2 C 0.4571(5) 0.3374(6) 0.1600(6) 0.097(3) Uani 1 1 d . U . . .
H2 H 0.430188 0.312132 0.162598 0.116 Uiso 1 1 calc R U . . .
F35A F 0.7986(10) 0.3915(9) 0.1415(10) 0.166(6) Uani 0.589(13) 1 d D U P E 1
C3 C 0.5346(5) 0.3953(5) 0.2068(6) 0.098(3) Uani 1 1 d . U . . .
H3 H 0.558931 0.409983 0.240545 0.118 Uiso 1 1 calc R U . . .
F20A F 0.5210(5) 0.2221(6) 0.2302(7) 0.133(4) Uani 0.679(12) 1 d D U P C 1
F27A F 0.8239(10) 0.5131(11) 0.4087(13) 0.174(6) Uani 0.625(11) 1 d . U P D 1
N7 N 0.9628(5) 0.1942(6) 0.3284(7) 0.147(3) Uani 1 1 d . U . . .
N8 N 0.5808(6) 0.4788(5) 0.1017(7) 0.131(3) Uani 1 1 d D U . . .
C4 C 0.4929(5) 0.3589(6) 0.2105(6) 0.095(3) Uani 1 1 d . U . . .
O1 O 0.9576(5) 0.5943(5) 0.2970(6) 0.163(4) Uani 1 1 d D U . . .
C5 C 0.6098(6) 0.2499(6) 0.1744(7) 0.112(3) Uani 1 1 d . U . . .
H5 H 0.593524 0.219191 0.150523 0.134 Uiso 1 1 calc R U . . .
N9 N 0.7692(5) 0.2708(6) 0.4027(6) 0.122(3) Uani 1 1 d . U . . .
C6 C 0.4825(6) 0.1589(7) 0.3682(8) 0.115(3) Uani 1 1 d . U . . .
C7 C 0.4004(9) 0.1559(10) 0.2095(9) 0.141(4) Uani 1 1 d . U . . .
C8 C 0.5013(5) 0.3895(6) 0.1020(6) 0.102(3) Uani 1 1 d . U . . .
H8 H 0.503256 0.401007 0.065425 0.123 Uiso 1 1 calc R U . . .
F34A F 0.8355(7) 0.3144(7) 0.1413(7) 0.146(5) Uani 0.589(13) 1 d D U P E 1
C9 C 0.5820(6) 0.4473(6) 0.1427(6) 0.112(3) Uani 1 1 d D U . . .
C10 C 0.6381(6) 0.2928(7) 0.1519(7) 0.110(3) Uani 1 1 d . U . . .
C11 C 0.4328(6) 0.3119(6) 0.0073(7) 0.107(3) Uani 1 1 d . U . . .
H11 H 0.466634 0.312811 0.001847 0.129 Uiso 1 1 calc R U . . .
O5A O 0.9973(13) 0.4353(12) 0.1978(12) 0.156(4) Uani 0.614(6) 1 d D U P A 1
N10 N 0.8133(6) 0.1932(7) 0.4348(7) 0.141(4) Uani 0.9 1 d D U P F 2
C12 C 0.4416(6) 0.3258(6) 0.2778(6) 0.103(3) Uani 1 1 d . U . . .
H12 H 0.408063 0.324263 0.249837 0.123 Uiso 1 1 calc R U . . .
F19A F 0.5754(8) 0.1558(6) 0.2225(9) 0.148(5) Uani 0.679(12) 1 d D U P C 1
F32A F 0.7811(8) 0.1457(6) 0.2879(10) 0.161(6) Uani 0.579(14) 1 d . U P G 1
C13 C 0.6062(6) 0.2529(7) 0.2300(8) 0.110(3) Uani 1 1 d . U . . .
N11 N 0.9492(5) 0.4708(5) 0.3064(7) 0.143(4) Uani 1 1 d . U . . .
C15 C 0.3696(6) 0.3233(6) 0.0463(7) 0.110(3) Uani 1 1 d . U . . .
H15 H 0.350347 0.333036 0.071985 0.132 Uiso 1 1 calc R U . . .
F14A F 0.2712(13) 0.3271(11) 0.4872(16) 0.205(7) Uani 0.502(18) 1 d D U P H 1
O15 O 0.5423(6) 0.4894(5) 0.0575(6) 0.169(4) Uani 1 1 d . U . . .
F11A F 0.1752(8) 0.2019(12) 0.3343(13) 0.182(7) Uani 0.536(15) 1 d D U P I 1
C16 C 0.6341(7) 0.5033(7) 0.1005(8) 0.132(4) Uani 1 1 d . U . . .
F4 F 0.5538(5) 0.0933(6) 0.3789(5) 0.211(5) Uani 1 1 d . U . . .
C17 C 0.4652(6) 0.1464(6) 0.3099(7) 0.117(4) Uani 1 1 d . U . . .
H17 H 0.485726 0.122189 0.294011 0.140 Uiso 1 1 calc R U . . .
O2B O 1.0629(14) 0.5855(14) 0.3225(12) 0.173(4) Uani 0.5 1 d D U P A 1
C18 C 0.5283(6) 0.3385(6) 0.3186(7) 0.113(3) Uani 1 1 d . U . . .
H18 H 0.564514 0.347195 0.325691 0.136 Uiso 1 1 calc R U . . .
C19 C 0.8139(7) 0.2444(7) 0.4031(7) 0.129(3) Uani 1 1 d D U . . .
C20 C 0.4170(7) 0.1692(7) 0.2735(7) 0.119(3) Uani 1 1 d . U . . .
C2A C 0.7782(15) 0.5253(14) 0.374(2) 0.161(5) Uani 0.625(11) 1 d D U P D 1
F53B F 0.8688(12) 0.6583(14) 0.2940(12) 0.207(7) Uani 0.386(6) 1 d D U P A 2
C21 C 0.5038(6) 0.3184(6) 0.3578(6) 0.110(3) Uani 1 1 d . U . . .
H21 H 0.521562 0.310302 0.396861 0.132 Uiso 1 1 calc R U . . .
O16 O 0.8505(6) 0.1550(6) 0.4473(7) 0.172(5) Uani 0.9 1 d D U P F 2
C22 C 0.3485(6) 0.2997(6) -0.0080(7) 0.113(3) Uani 1 1 d . U . . .
H22 H 0.312684 0.290178 -0.025587 0.135 Uiso 1 1 calc R U . . .
C23 C 0.5730(7) 0.2081(8) 0.2469(9) 0.128(4) Uani 1 1 d D U . . .
F22A F 0.5647(8) 0.4626(9) 0.3560(12) 0.187(6) Uani 0.625(11) 1 d . U P D 1
F16A F 0.5351(9) 0.3657(12) 0.5166(10) 0.170(6) Uani 0.597(17) 1 d . U P J 1
C24 C 0.3467(8) 0.3513(8) 0.4599(10) 0.152(4) Uani 1 1 d . U . . .
C25 C 0.6622(6) 0.5012(6) 0.1676(8) 0.124(3) Uani 1 1 d . U . . .
O4A O 1.0637(14) 0.4552(16) 0.3086(12) 0.205(5) Uani 0.614(6) 1 d D U P A 1
O3A O 1.0788(12) 0.5215(14) 0.2123(12) 0.190(5) Uani 0.614(6) 1 d D U P A 1
F33A F 0.7030(11) 0.1486(10) 0.2246(13) 0.179(7) Uani 0.579(14) 1 d . U P G 1
F29A F 0.5999(9) 0.3268(11) 0.0592(8) 0.158(6) Uani 0.609(18) 1 d . U P B 1
C26 C 0.7860(6) 0.2632(7) 0.2115(7) 0.124(4) Uani 1 1 d . U . . .
H26 H 0.801823 0.242881 0.187511 0.149 Uiso 1 1 calc R U . . .
C27 C 0.8560(6) 0.2599(7) 0.3789(8) 0.127(3) Uani 1 1 d . U . . .
C28 C 0.8245(6) 0.3514(7) 0.1797(7) 0.143(4) Uani 1 1 d D U . . .
C29 C 0.5338(8) 0.1312(9) 0.4052(9) 0.141(4) Uani 1 1 d . U . . .
F28A F 0.6221(11) 0.2353(10) 0.0620(9) 0.153(6) Uani 0.609(18) 1 d . U P B 1
F38A F 0.8130(8) 0.5221(9) 0.1129(9) 0.180(5) Uani 0.614(6) 1 d D U P A 1
F18A F 0.4893(10) 0.4095(11) 0.5643(11) 0.190(7) Uani 0.597(17) 1 d . U P J 1
C30 C 0.6359(8) 0.2861(10) 0.0872(8) 0.131(4) Uani 1 1 d . U . . .
C31 C 0.9038(6) 0.3352(6) 0.3458(8) 0.124(3) Uani 1 1 d . U . . .
C32 C 0.7922(6) 0.3217(8) 0.2159(7) 0.121(3) Uani 1 1 d . U . . .
C33 C 0.2191(7) 0.1742(8) 0.3321(9) 0.171(5) Uani 1 1 d D U . . .
C34 C 0.8635(5) 0.3194(7) 0.3699(7) 0.122(4) Uani 1 1 d . U . . .
H34 H 0.842028 0.347328 0.379843 0.147 Uiso 1 1 calc R U . . .
C35 C 0.6565(6) 0.5543(6) 0.2049(8) 0.148(5) Uani 1 1 d . U . . .
H35A H 0.675270 0.586656 0.195266 0.222 Uiso 1 1 calc R U . . .
H35B H 0.671407 0.545172 0.245689 0.222 Uiso 1 1 calc R U . . .
H35C H 0.619179 0.563801 0.196973 0.222 Uiso 1 1 calc R U . . .
C36 C 0.9562(6) 0.4164(7) 0.3230(8) 0.139(4) Uani 1 1 d . U . . .
H36 H 0.987710 0.395682 0.327323 0.166 Uiso 1 1 calc R U . . .
F24A F 0.6171(8) 0.4954(9) 0.4334(10) 0.191(5) Uani 0.625(11) 1 d . U P D 1
C37 C 0.8753(6) 0.4371(6) 0.3243(8) 0.135(4) Uani 1 1 d . U . . .
H37 H 0.841221 0.434749 0.328868 0.162 Uiso 1 1 calc R U . . .
N12 N 0.9893(6) 0.1130(5) 0.2894(7) 0.164(4) Uani 1 1 d D U . . .
F8A F 0.2137(8) 0.3134(11) 0.1734(10) 0.227(7) Uani 0.728(14) 1 d D U P K 1
C38 C 0.9358(6) 0.2921(7) 0.3310(8) 0.131(4) Uani 1 1 d . U . . .
H38 H 0.961840 0.302309 0.313439 0.157 Uiso 1 1 calc R U . . .
C39 C 0.9283(6) 0.2355(7) 0.3426(8) 0.135(3) Uani 1 1 d . U . . .
C40 C 0.7386(7) 0.2464(8) 0.4409(8) 0.132(4) Uani 1 1 d . U . . .
F48A F 1.1380(10) 0.5454(11) 0.1459(12) 0.224(7) Uani 0.614(6) 1 d D U P A 1
C41 C 0.9507(7) 0.1421(7) 0.3056(9) 0.151(4) Uani 1 1 d . U . . .
H41 H 0.917043 0.125897 0.300719 0.181 Uiso 1 1 calc R U . . .
C42 C 0.8890(6) 0.2189(7) 0.3662(7) 0.130(4) Uani 1 1 d . U . . .
H42 H 0.884491 0.180020 0.373593 0.156 Uiso 1 1 calc R U . . .
C43 C 0.7591(7) 0.1832(9) 0.4437(8) 0.147(4) Uani 1 1 d D U . . .
C44 C 0.7576(7) 0.2339(7) 0.2409(8) 0.123(3) Uani 1 1 d . U . . .
C45 C 0.8980(6) 0.4843(7) 0.3077(8) 0.143(4) Uani 1 1 d . U . . .
H45 H 0.881560 0.520248 0.298639 0.171 Uiso 1 1 calc R U . . .
F39A F 0.8658(10) 0.5712(10) 0.0742(10) 0.191(6) Uani 0.614(6) 1 d D U P A 1
F17A F 0.5074(10) 0.3097(10) 0.5731(10) 0.194(7) Uani 0.597(17) 1 d D U P J 1
C46 C 0.2613(8) 0.2147(9) 0.3200(9) 0.146(4) Uani 1 1 d . U . . .
C47 C 0.3948(7) 0.3638(8) 0.4985(8) 0.148(4) Uani 1 1 d . U . . .
H47 H 0.396137 0.386283 0.531098 0.177 Uiso 1 1 calc R U . . .
C48 C 0.2818(8) 0.2930(9) 0.2625(9) 0.155(4) Uani 1 1 d . U . . .
C49 C 0.2935(9) 0.3753(8) 0.4723(9) 0.191(5) Uani 1 1 d D U . . .
F40A F 0.9430(11) 0.3344(11) 0.0864(12) 0.210(8) Uani 0.614(6) 1 d . U P A 1
F42A F 0.9742(9) 0.3182(9) 0.1808(12) 0.186(6) Uani 0.614(6) 1 d . U P A 1
C50 C 1.0162(7) 0.2022(8) 0.3345(9) 0.160(4) Uani 1 1 d . U . . .
H50 H 1.036977 0.234735 0.348743 0.192 Uiso 1 1 calc R U . . .
F7A F 0.3003(8) 0.3196(9) 0.1740(8) 0.203(6) Uani 0.728(14) 1 d D U P K 1
C51 C 0.9165(9) 0.6699(10) 0.3345(10) 0.200(5) Uani 1 1 d D U . . .
F15A F 0.3016(11) 0.4261(12) 0.4993(17) 0.205(8) Uani 0.502(18) 1 d D U P H 1
F10A F 0.2062(11) 0.1334(11) 0.2893(11) 0.191(7) Uani 0.536(15) 1 d D U P I 1
F54B F 0.9145(15) 0.6452(14) 0.3856(12) 0.221(8) Uani 0.386(6) 1 d D U P A 2
F26A F 0.7608(7) 0.5733(8) 0.3928(10) 0.173(5) Uani 0.625(11) 1 d . U P D 1
C10A C 0.9631(17) 0.4148(16) 0.1534(18) 0.157(4) Uani 0.614(6) 1 d D U P A 1
C12B C 0.9102(19) 0.507(4) 0.146(3) 0.160(4) Uani 0.3 1 d D U P A 2
F36A F 0.8708(7) 0.3716(11) 0.2152(8) 0.174(6) Uani 0.589(13) 1 d D U P E 1
C1A C 0.7229(6) 0.4837(7) 0.1848(8) 0.146(5) Uani 1 1 d . U . . .
H1AA H 0.726897 0.449768 0.163265 0.219 Uiso 1 1 calc R U . . .
H1AB H 0.735595 0.475629 0.225946 0.219 Uiso 1 1 calc R U . . .
H1AC H 0.743341 0.514875 0.175639 0.219 Uiso 1 1 calc R U . . .
F13A F 0.2603(12) 0.3946(15) 0.4188(11) 0.213(8) Uani 0.502(18) 1 d D U P H 1
F45A F 1.1337(10) 0.3826(12) 0.3921(10) 0.240(6) Uani 0.614(6) 1 d D U P A 1
C52 C 0.6575(7) 0.4650(7) 0.0650(8) 0.154(6) Uani 1 1 d . U . . .
H52A H 0.691325 0.480511 0.063835 0.232 Uiso 1 1 calc R U . . .
H52B H 0.633488 0.462655 0.025891 0.232 Uiso 1 1 calc R U . . .
H52C H 0.662860 0.427068 0.082042 0.232 Uiso 1 1 calc R U . . .
F44A F 1.0736(8) 0.3330(10) 0.3266(10) 0.225(7) Uani 0.614(6) 1 d D U P A 1
F41A F 1.0251(9) 0.3514(8) 0.1304(11) 0.184(5) Uani 0.614(6) 1 d . U P A 1
C13A C 0.8557(10) 0.5186(12) 0.0915(11) 0.170(4) Uani 0.614(6) 1 d D U P A 1
F43A F 1.1554(8) 0.3386(11) 0.3211(10) 0.234(8) Uani 0.614(6) 1 d D U P A 1
C53 C 0.2468(7) 0.2539(8) 0.2755(9) 0.154(4) Uani 1 1 d . U . . .
H53 H 0.211134 0.254400 0.252396 0.185 Uiso 1 1 calc R U . . .
C54 C 0.7417(7) 0.4730(8) 0.3660(9) 0.152(4) Uani 1 1 d D U . . .
C55 C 0.6787(6) 0.2518(8) 0.4138(8) 0.148(6) Uani 1 1 d . U . . .
H55A H 0.667884 0.230278 0.377847 0.223 Uiso 1 1 calc R U . . .
H55B H 0.669309 0.291771 0.405990 0.223 Uiso 1 1 calc R U . . .
H55C H 0.660671 0.236609 0.440276 0.223 Uiso 1 1 calc R U . . .
F52B F 0.9207(15) 0.7274(10) 0.3428(17) 0.221(8) Uani 0.386(6) 1 d D U P A 2
C56 C 1.0323(8) 0.1515(7) 0.3150(10) 0.166(4) Uani 1 1 d . U . . .
H56 H 1.067939 0.143161 0.318263 0.199 Uiso 1 1 calc R U . . .
C57 C 0.6603(7) 0.4343(9) 0.3795(9) 0.162(4) Uani 1 1 d D U . . .
F12A F 0.2401(9) 0.1355(12) 0.3758(12) 0.190(7) Uani 0.536(15) 1 d D U P I 1
F37A F 0.8397(9) 0.4945(10) 0.0387(10) 0.199(6) Uani 0.614(6) 1 d D U P A 1
C58 C 0.9670(9) 0.6386(10) 0.3312(11) 0.187(4) Uani 1 1 d D U . . .
C59 C 0.7593(8) 0.2750(9) 0.4989(8) 0.175(6) Uani 1 1 d . U . . .
H59A H 0.743751 0.256997 0.526220 0.262 Uiso 1 1 calc R U . . .
H59B H 0.749754 0.315319 0.495254 0.262 Uiso 1 1 calc R U . . .
H59C H 0.797613 0.271296 0.512741 0.262 Uiso 1 1 calc R U . . .
C60 C 0.6276(7) 0.5670(7) 0.0768(9) 0.170(6) Uani 1 1 d . U . . .
H60A H 0.617052 0.591587 0.103846 0.255 Uiso 1 1 calc R U . . .
H60B H 0.600519 0.568186 0.039480 0.255 Uiso 1 1 calc R U . . .
H60C H 0.661059 0.580348 0.072564 0.255 Uiso 1 1 calc R U . . .
F46A F 1.1425(11) 0.4646(11) 0.1460(13) 0.234(6) Uani 0.614(6) 1 d D U P A 1
C8A C 1.1159(10) 0.3684(11) 0.3346(11) 0.217(5) Uani 0.614(6) 1 d D U P A 1
C5B C 1.132(2) 0.487(3) 0.260(2) 0.203(5) Uani 0.386(6) 1 d D U P A 2
C61 C 0.7012(7) 0.4743(8) 0.3907(9) 0.165(4) Uani 1 1 d . U . . .
H61 H 0.701098 0.504046 0.416839 0.198 Uiso 1 1 calc R U . . .
F49A F 1.1495(10) 0.6608(13) 0.3682(9) 0.225(6) Uani 0.614(6) 1 d D U P A 1
C11A C 0.9173(16) 0.443(2) 0.1162(19) 0.155(4) Uani 0.614(6) 1 d . U P A 1
H11A H 0.896893 0.426686 0.081311 0.187 Uiso 0.614(6) 1 calc R U P A 1
F50A F 1.1419(10) 0.6095(11) 0.4424(11) 0.233(7) Uani 0.614(6) 1 d D U P A 1
C7A C 1.103(2) 0.4237(15) 0.2985(18) 0.209(5) Uani 0.614(6) 1 d D U P A 1
C6A C 1.1383(19) 0.449(2) 0.287(2) 0.206(5) Uani 0.614(6) 1 d . U P A 2
H6A H 1.165955 0.425144 0.284041 0.247 Uiso 0.614(6) 1 calc R U P A 2
C62 C 0.7248(8) 0.1456(8) 0.3913(9) 0.182(7) Uani 1 1 d . U . . .
H62A H 0.714277 0.168824 0.356442 0.273 Uiso 1 1 calc R U . . .
H62B H 0.693399 0.131616 0.399954 0.273 Uiso 1 1 calc R U . . .
H62C H 0.745841 0.113377 0.385308 0.273 Uiso 1 1 calc R U . . .
F47A F 1.2067(9) 0.5052(11) 0.2188(12) 0.223(6) Uani 0.614(6) 1 d D U P A 1
F31A F 0.7742(12) 0.1444(8) 0.1971(12) 0.177(6) Uani 0.579(14) 1 d . U P G 1
F9A F 0.2643(9) 0.3870(8) 0.2241(9) 0.219(7) Uani 0.728(14) 1 d D U P K 1
C63 C 0.7671(8) 0.1495(9) 0.4995(9) 0.187(7) Uani 1 1 d . U . . .
H63A H 0.797182 0.123941 0.505051 0.280 Uiso 1 1 calc R U . . .
H63B H 0.735406 0.127329 0.497084 0.280 Uiso 1 1 calc R U . . .
H63C H 0.773774 0.175867 0.531895 0.280 Uiso 1 1 calc R U . . .
F51A F 1.1090(9) 0.7033(12) 0.4251(14) 0.242(7) Uani 0.614(6) 1 d D U P A 1
C64 C 0.4421(7) 0.3440(8) 0.4905(8) 0.135(4) Uani 1 1 d . U . . .
C65 C 0.4941(10) 0.3573(11) 0.5370(11) 0.167(5) Uani 1 1 d D U . . .
C9A C 0.975(2) 0.3542(15) 0.135(2) 0.168(5) Uani 0.614(6) 1 d D U P A 1
C1B C 0.6101(12) 0.4546(19) 0.393(2) 0.177(5) Uani 0.625(11) 1 d D U P D 1
C66 C 0.2629(7) 0.3333(9) 0.2008(10) 0.193(5) Uani 1 1 d D U . . .
C3A C 1.1172(11) 0.6506(10) 0.4026(13) 0.214(5) Uani 0.614(6) 1 d D U P A 1
C67 C 0.7566(10) 0.1699(9) 0.2364(12) 0.153(4) Uani 1 1 d . U . . .
F31B F 0.8065(12) 0.1466(11) 0.2390(17) 0.171(7) Uani 0.421(14) 1 d . U P G 2
F33B F 0.7253(17) 0.1391(13) 0.2540(16) 0.169(7) Uani 0.421(14) 1 d . U P G 2
F32B F 0.7317(14) 0.1558(11) 0.1743(15) 0.174(7) Uani 0.421(14) 1 d . U P G 2
F34B F 0.8738(8) 0.3289(12) 0.1911(14) 0.156(6) Uani 0.411(13) 1 d D U P E 2
F35B F 0.7879(14) 0.3685(14) 0.1303(13) 0.164(7) Uani 0.411(13) 1 d D U P E 2
F36B F 0.8400(11) 0.4061(8) 0.1972(13) 0.152(6) Uani 0.411(13) 1 d D U P E 2
F25B F 0.6568(15) 0.2341(15) 0.0784(14) 0.144(6) Uani 0.391(18) 1 d . U P B 2
F26B F 0.5836(13) 0.2825(18) 0.0531(12) 0.155(7) Uani 0.391(18) 1 d . U P B 2
F27B F 0.6607(16) 0.3218(17) 0.0689(16) 0.149(7) Uani 0.391(18) 1 d . U P B 2
F7B F 0.259(2) 0.2905(16) 0.1609(17) 0.210(9) Uani 0.272(14) 1 d D U P K 2
F8B F 0.2139(13) 0.351(2) 0.204(2) 0.213(9) Uani 0.272(14) 1 d D U P K 2
F9B F 0.2961(16) 0.3765(17) 0.198(2) 0.212(9) Uani 0.272(14) 1 d D U P K 2
F10B F 0.1696(9) 0.1908(15) 0.2990(14) 0.182(7) Uani 0.464(15) 1 d D U P I 2
F12B F 0.2194(10) 0.1845(14) 0.3882(10) 0.179(7) Uani 0.464(15) 1 d D U P I 2
F11B F 0.2280(12) 0.1183(9) 0.3240(18) 0.192(8) Uani 0.464(15) 1 d D U P I 2
F13B F 0.2809(13) 0.4239(12) 0.4400(16) 0.220(8) Uani 0.498(18) 1 d D U P H 2
F14B F 0.2520(10) 0.3384(14) 0.4543(17) 0.198(7) Uani 0.498(18) 1 d D U P H 2
F15B F 0.3064(10) 0.3833(15) 0.5320(10) 0.202(7) Uani 0.498(18) 1 d D U P H 2
F17B F 0.5360(15) 0.3319(18) 0.5490(18) 0.186(7) Uani 0.403(17) 1 d . U P J 2
F16B F 0.5145(13) 0.4084(17) 0.5101(15) 0.185(7) Uani 0.403(17) 1 d . U P J 2
F18B F 0.4921(15) 0.3749(18) 0.5897(15) 0.181(7) Uani 0.403(17) 1 d . U P J 2
C1C C 0.6346(16) 0.4240(17) 0.4280(14) 0.175(5) Uani 0.375(11) 1 d D U P D 2
F20B F 0.6179(14) 0.3705(15) 0.4386(16) 0.175(8) Uani 0.375(11) 1 d D U P D 2
F19B F 0.5853(16) 0.448(2) 0.403(2) 0.185(7) Uani 0.375(11) 1 d D U P D 2
F21B F 0.6478(13) 0.4554(16) 0.4781(15) 0.190(6) Uani 0.375(11) 1 d D U P D 2
C2B C 0.7917(18) 0.501(3) 0.406(3) 0.164(5) Uani 0.375(11) 1 d D U P D 2
F28B F 0.8368(15) 0.4794(15) 0.4285(18) 0.177(7) Uani 0.375(11) 1 d . U P D 2
F29B F 0.8099(18) 0.5328(19) 0.359(3) 0.176(7) Uani 0.375(11) 1 d . U P D 2
F30B F 0.7849(13) 0.5453(15) 0.4364(17) 0.178(7) Uani 0.375(11) 1 d . U P D 2
C4A C 1.1536(11) 0.5047(15) 0.1884(12) 0.209(5) Uani 0.614(6) 1 d D U P A 1
Gd3B Gd 1.0142(5) 0.5258(5) 0.2775(4) 0.128(3) Uani 0.386(6) 1 d . U P A 2
O6B O 0.9336(16) 0.5231(18) 0.1976(16) 0.137(4) Uani 0.386(6) 1 d D U P A 2
O5B O 1.0058(18) 0.4354(19) 0.2279(17) 0.157(5) Uani 0.386(6) 1 d D U P A 2
F53A F 0.8799(8) 0.6376(7) 0.3350(10) 0.189(6) Uani 0.614(6) 1 d D U P A 1
O4B O 1.069(2) 0.457(2) 0.335(2) 0.207(5) Uani 0.386(6) 1 d D U P A 2
O3B O 1.088(2) 0.521(2) 0.246(2) 0.194(6) Uani 0.386(6) 1 d D U P A 2
F41B F 0.8252(14) 0.5243(14) 0.1571(12) 0.200(8) Uani 0.386(6) 1 d D U P A 2
F47B F 1.1626(13) 0.5476(12) 0.1888(15) 0.207(7) Uani 0.386(6) 1 d D U P A 2
F42B F 0.8514(14) 0.5779(12) 0.0956(15) 0.177(7) Uani 0.386(6) 1 d D U P A 2
F38B F 0.9605(17) 0.3231(16) 0.124(2) 0.177(6) Uani 0.386(6) 1 d D U P A 2
F39B F 0.9997(15) 0.3214(15) 0.2196(17) 0.188(8) Uani 0.386(6) 1 d D U P A 2
F54A F 0.9335(9) 0.7054(10) 0.3833(8) 0.223(7) Uani 0.614(6) 1 d D U P A 1
C10B C 0.978(3) 0.416(3) 0.179(3) 0.159(4) Uani 0.386(6) 1 d D U P A 2
C12A C 0.9058(11) 0.4915(15) 0.1323(14) 0.152(4) Uani 0.7 1 d D U P A 1
F45B F 1.1414(15) 0.3984(17) 0.4322(16) 0.245(9) Uani 0.386(6) 1 d D U P A 2
F44B F 1.0781(12) 0.3492(16) 0.3697(17) 0.220(8) Uani 0.386(6) 1 d D U P A 2
F37B F 1.0436(15) 0.3472(13) 0.1762(16) 0.178(6) Uani 0.386(6) 1 d . U P A 2
C13B C 0.8517(12) 0.5230(13) 0.1158(13) 0.171(4) Uani 0.386(6) 1 d D U P A 2
F43B F 1.1602(14) 0.3466(18) 0.3641(16) 0.229(8) Uani 0.386(6) 1 d D U P A 2
F52A F 0.9061(8) 0.7071(8) 0.2874(8) 0.205(6) Uani 0.614(6) 1 d D U P A 1
F40B F 0.8214(14) 0.4899(13) 0.0708(12) 0.191(7) Uani 0.386(6) 1 d D U P A 2
F46B F 1.1819(15) 0.4557(13) 0.1859(15) 0.220(7) Uani 0.386(6) 1 d D U P A 2
C8B C 1.1221(14) 0.3819(16) 0.3746(15) 0.220(5) Uani 0.386(6) 1 d D U P A 2
F49B F 1.1630(14) 0.6143(15) 0.3977(19) 0.228(8) Uani 0.386(6) 1 d D U P A 2
C11B C 0.931(3) 0.435(3) 0.135(3) 0.157(4) Uani 0.386(6) 1 d . U P A 2
H11B H 0.912809 0.412046 0.103548 0.189 Uiso 0.386(6) 1 calc R U P A 2
F50B F 1.1235(16) 0.6982(15) 0.3735(17) 0.224(8) Uani 0.386(6) 1 d D U P A 2
C68 C 1.0204(9) 0.6549(10) 0.3606(11) 0.199(5) Uani 1 1 d D U . . .
H68 H 1.024651 0.684493 0.387964 0.239 Uiso 0.5 1 calc R U P L 1
H68A H 1.026731 0.694042 0.368870 0.239 Uiso 0.5 1 calc R U P M 2
C7B C 1.112(3) 0.429(2) 0.328(3) 0.211(5) Uani 0.386(6) 1 d D U P A 2
C6B C 1.131(3) 0.429(3) 0.255(3) 0.204(5) Uani 0.386(6) 1 d . U P A 1
H6B H 1.153969 0.401452 0.247525 0.245 Uiso 0.386(6) 1 calc R U P A 1
C69B C 1.0676(14) 0.6318(18) 0.3535(19) 0.196(4) Uani 0.5 1 d D U P A 1
F48B F 1.2065(15) 0.5025(16) 0.2691(12) 0.243(8) Uani 0.386(6) 1 d D U P A 2
F51B F 1.1237(15) 0.656(2) 0.4559(13) 0.225(8) Uani 0.386(6) 1 d D U P A 2
C9B C 0.993(3) 0.353(2) 0.1699(18) 0.168(5) Uani 0.386(6) 1 d D U P A 2
C3B C 1.1198(12) 0.6460(13) 0.3989(14) 0.213(5) Uani 0.386(6) 1 d D U P A 2
C5A C 1.1181(14) 0.4821(18) 0.2237(18) 0.200(5) Uani 0.614(6) 1 d D U P A 1
C4B C 1.1657(13) 0.4963(13) 0.2181(14) 0.211(5) Uani 0.386(6) 1 d D U P A 2
F24B F 0.6055(12) 0.1649(14) 0.2784(18) 0.145(7) Uani 0.321(12) 1 d D U P C 2
F23B F 0.5520(15) 0.2228(14) 0.2892(16) 0.136(7) Uani 0.321(12) 1 d D U P C 2
F22B F 0.5452(15) 0.1719(15) 0.2057(14) 0.144(7) Uani 0.321(12) 1 d D U P C 2
O16A O 0.831(4) 0.142(2) 0.410(6) 0.151(9) Uani 0.1 1 d D U P F 1
N10A N 0.799(3) 0.1834(8) 0.409(4) 0.142(5) Uani 0.1 1 d D U P F 1
O2A O 1.0710(15) 0.5759(15) 0.3468(14) 0.184(5) Uani 0.5 1 d . U P A 2
C69A C 1.0643(15) 0.618(2) 0.378(2) 0.196(4) Uani 0.5 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0189 0.0097 '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 0.0767 0.0568 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -14.8332 10.5214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0327 0.0192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0521 0.0344 '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
O7 Gd1 O18 74.9(3) . . ?
O17 Gd1 O7 72.1(3) . . ?
O17 Gd1 O18 72.2(3) . . ?
O17 Gd1 O9 149.0(3) . . ?
O17 Gd1 O14 76.2(3) . . ?
O3 Gd1 O7 147.5(3) . . ?
O3 Gd1 O17 100.5(3) . . ?
O3 Gd1 O18 72.7(3) . . ?
O3 Gd1 O9 73.0(4) . . ?
O3 Gd1 O14 77.3(3) . . ?
O8 Gd1 O7 71.6(3) . . ?
O8 Gd1 O17 93.5(3) . . ?
O8 Gd1 O18 146.3(3) . . ?
O8 Gd1 O3 140.9(3) . . ?
O8 Gd1 O9 76.2(4) . . ?
O8 Gd1 O13 101.5(3) . . ?
O8 Gd1 O14 70.9(4) . . ?
O9 Gd1 O7 129.0(3) . . ?
O9 Gd1 O18 130.6(3) . . ?
O9 Gd1 O14 72.8(3) . . ?
O13 Gd1 O7 71.7(3) . . ?
O13 Gd1 O17 133.7(3) . . ?
O13 Gd1 O18 71.2(3) . . ?
O13 Gd1 O3 94.8(3) . . ?
O13 Gd1 O9 77.3(3) . . ?
O13 Gd1 O14 150.1(3) . . ?
O14 Gd1 O7 128.4(3) . . ?
O14 Gd1 O18 130.9(4) . . ?
O4 Gd2 O5 82.7(3) . . ?
O4 Gd2 O10 142.4(3) . . ?
O4 Gd2 N1 74.5(3) . 4_566 ?
O4 Gd2 N3 72.2(3) . . ?
O5 Gd2 O10 70.1(3) . . ?
O5 Gd2 N1 72.7(3) . 4_566 ?
O5 Gd2 N3 79.7(3) . . ?
O6 Gd2 O4 122.2(4) . . ?
O6 Gd2 O5 137.9(3) . . ?
O6 Gd2 O10 70.7(4) . . ?
O6 Gd2 O11 73.6(4) . . ?
O6 Gd2 O12 76.0(4) . . ?
O6 Gd2 N1 142.2(4) . 4_566 ?
O6 Gd2 N3 77.4(4) . . ?
O10 Gd2 N1 118.7(3) . 4_566 ?
O10 Gd2 N3 77.7(3) . . ?
O11 Gd2 O4 139.3(3) . . ?
O11 Gd2 O5 111.1(3) . . ?
O11 Gd2 O10 76.5(3) . . ?
O11 Gd2 O12 78.0(4) . . ?
O11 Gd2 N1 73.7(4) . 4_566 ?
O11 Gd2 N3 146.1(4) . . ?
O12 Gd2 O4 71.4(3) . . ?
O12 Gd2 O5 145.9(4) . . ?
O12 Gd2 O10 142.5(4) . . ?
O12 Gd2 N1 79.1(4) . 4_566 ?
O12 Gd2 N3 111.7(4) . . ?
N3 Gd2 N1 138.9(4) . 4_566 ?
O6A Gd3A O1 84.8(8) . . ?
O6A Gd3A O5A 71.2(10) . . ?
O6A Gd3A N11 86.3(7) . . ?
O6A Gd3A O2B 141.1(11) . . ?
O6A Gd3A O4A 139.2(11) . . ?
O6A Gd3A O3A 107.5(9) . . ?
O6A Gd3A N12 77.9(8) . 2_755 ?
O1 Gd3A N11 70.0(4) . . ?
O5A Gd3A O1 146.2(9) . . ?
O5A Gd3A N11 84.6(8) . . ?
O5A Gd3A O2B 145.6(11) . . ?
O5A Gd3A O3A 73.4(11) . . ?
O2B Gd3A O1 65.6(9) . . ?
O2B Gd3A N11 105.1(9) . . ?
O4A Gd3A O1 121.0(9) . . ?
O4A Gd3A O5A 70.9(11) . . ?
O4A Gd3A N11 75.8(9) . . ?
O4A Gd3A O2B 79.5(11) . . ?
O4A Gd3A O3A 75.2(11) . . ?
O4A Gd3A N12 136.9(10) . 2_755 ?
O3A Gd3A O1 138.3(8) . . ?
O3A Gd3A N11 148.0(8) . . ?
O3A Gd3A O2B 82.5(11) . . ?
N12 Gd3A O1 72.7(5) 2_755 . ?
N12 Gd3A O5A 122.5(8) 2_755 . ?
N12 Gd3A N11 140.5(6) 2_755 . ?
N12 Gd3A O2B 69.8(8) 2_755 . ?
N12 Gd3A O3A 71.5(8) 2_755 . ?
C10 O7 Gd1 133.1(9) . . ?
C13 O17 Gd1 132.5(9) . . ?
C44 O18 Gd1 132.0(10) . . ?
N9 O3 Gd1 136.4(8) . . ?
C64 O4 Gd2 135.6(10) . . ?
C6 O5 Gd2 136.4(10) . . ?
C48 O6 Gd2 133.9(12) . . ?
N4 O8 Gd1 138.7(7) . . ?
C54 O9 Gd1 135.6(9) . . ?
C20 O10 Gd2 135.0(11) . . ?
C46 O11 Gd2 135.3(12) . . ?
C24 O12 Gd2 134.2(12) . . ?
C32 O13 Gd1 133.4(9) . . ?
C11 N1 Gd2 126.0(9) . 4_565 ?
C11 N1 C22 105.4(13) . . ?
C22 N1 Gd2 128.1(10) . 4_565 ?
C12 N2 C4 126.3(12) . . ?
C18 N2 C4 127.9(12) . . ?
C18 N2 C12 105.7(12) . . ?
C12 N3 Gd2 126.6(9) . . ?
C12 N3 C21 105.5(12) . . ?
C21 N3 Gd2 125.9(9) . . ?
C57 O14 Gd1 132.1(10) . . ?
O8 N4 C9 131.7(11) . . ?
O8 N4 C25 120.1(12) . . ?
C9 N4 C25 107.7(12) . . ?
C12A O6A Gd3A 133(2) . . ?
C11 N5 C14 126.6(12) . . ?
C11 N5 C15 105.0(13) . . ?
C15 N5 C14 128.5(12) . . ?
C2 C14 N5 118.7(13) . . ?
C2 C14 C8 120.3(14) . . ?
C8 C14 N5 121.0(13) . . ?
C36 N6 C31 125.8(13) . . ?
C37 N6 C31 126.3(12) . . ?
C37 N6 C36 107.7(13) . . ?
C3 C1 C8 120.8(13) . . ?
C3 C1 C9 124.2(14) . . ?
C8 C1 C9 114.9(12) . . ?
C14 C2 H2 119.6 . . ?
C14 C2 C4 120.8(13) . . ?
C4 C2 H2 119.6 . . ?
C1 C3 H3 120.5 . . ?
C1 C3 C4 119.0(13) . . ?
C4 C3 H3 120.5 . . ?
C41 N7 C39 128.4(14) . . ?
C41 N7 C50 106.0(14) . . ?
C50 N7 C39 125.6(15) . . ?
C9 N8 O15 128.7(15) . . ?
C9 N8 C16 115.8(15) . . ?
O15 N8 C16 115.1(13) . . ?
C2 C4 N2 120.2(12) . . ?
C2 C4 C3 119.7(13) . . ?
C3 C4 N2 120.1(13) . . ?
C58 O1 Gd3A 141.1(12) . . ?
C58 O1 Gd3B 131.4(13) . . ?
C10 C5 H5 119.2 . . ?
C13 C5 H5 119.2 . . ?
C13 C5 C10 121.6(14) . . ?
O3 N9 C40 118.8(13) . . ?
C19 N9 O3 123.6(12) . . ?
C19 N9 C40 117.1(14) . . ?
O5 C6 C17 128.5(16) . . ?
O5 C6 C29 113.0(16) . . ?
C17 C6 C29 118.4(16) . . ?
F2 C7 F1 106.4(17) . . ?
F2 C7 C20 113.1(16) . . ?
F3 C7 F2 103.7(19) . . ?
F3 C7 F1 104.7(16) . . ?
F3 C7 C20 112.8(17) . . ?
F1 C7 C20 115.1(19) . . ?
C14 C8 H8 120.4 . . ?
C1 C8 C14 119.2(13) . . ?
C1 C8 H8 120.4 . . ?
N4 C9 C1 119.6(12) . . ?
N8 C9 N4 110.6(15) . . ?
N8 C9 C1 129.7(14) . . ?
O7 C10 C5 126.3(15) . . ?
O7 C10 C30 117.5(14) . . ?
C5 C10 C30 116.1(15) . . ?
N1 C11 N5 113.3(13) . . ?
N1 C11 H11 123.4 . . ?
N5 C11 H11 123.4 . . ?
C10A O5A Gd3A 134(2) . . ?
C19 N10 C43 111.4(15) . . ?
O16 N10 C19 125.2(15) . . ?
O16 N10 C43 122.6(15) . . ?
N2 C12 H12 124.0 . . ?
N3 C12 N2 112.1(13) . . ?
N3 C12 H12 124.0 . . ?
O17 C13 C5 128.5(14) . . ?
O17 C13 C23 115.0(15) . . ?
C5 C13 C23 116.5(15) . . ?
C36 N11 Gd3A 124.5(11) . . ?
C36 N11 C45 104.9(13) . . ?
C36 N11 Gd3B 123.4(11) . . ?
C45 N11 Gd3A 127.4(11) . . ?
C45 N11 Gd3B 131.6(11) . . ?
N5 C15 H15 125.6 . . ?
N5 C15 C22 108.7(13) . . ?
C22 C15 H15 125.6 . . ?
N8 C16 C25 97.1(12) . . ?
N8 C16 C60 110.8(13) . . ?
C25 C16 C60 111.7(15) . . ?
C52 C16 N8 109.1(14) . . ?
C52 C16 C25 115.3(14) . . ?
C52 C16 C60 111.9(14) . . ?
C6 C17 H17 119.4 . . ?
C6 C17 C20 121.3(15) . . ?
C20 C17 H17 119.4 . . ?
C69B O2B Gd3A 147(3) . . ?
N2 C18 H18 127.3 . . ?
C21 C18 N2 105.4(13) . . ?
C21 C18 H18 127.3 . . ?
N9 C19 N10 104.1(14) . . ?
N9 C19 C27 131.8(15) . . ?
N9 C19 N10A 101(2) . . ?
N10 C19 C27 124.2(15) . . ?
C27 C19 N10A 122.3(17) . . ?
O10 C20 C7 113.7(18) . . ?
O10 C20 C17 126.8(16) . . ?
C17 C20 C7 119.5(18) . . ?
F25A C2A F26A 103(3) . . ?
F25A C2A C54 113(3) . . ?
F27A C2A F25A 106(3) . . ?
F27A C2A F26A 108(3) . . ?
F27A C2A C54 110(3) . . ?
F26A C2A C54 116(3) . . ?
N3 C21 C18 111.3(13) . . ?
N3 C21 H21 124.4 . . ?
C18 C21 H21 124.3 . . ?
N1 C22 H22 126.2 . . ?
C15 C22 N1 107.6(13) . . ?
C15 C22 H22 126.2 . . ?
F21A C23 F20A 106.0(17) . . ?
F21A C23 F19A 104.0(17) . . ?
F21A C23 C13 115.3(16) . . ?
F20A C23 F19A 105.2(17) . . ?
F20A C23 C13 112.0(15) . . ?
F19A C23 C13 113.5(16) . . ?
F24B C23 C13 109.8(19) . . ?
F23B C23 C13 116(2) . . ?
F23B C23 F24B 95(3) . . ?
F23B C23 F22B 118(3) . . ?
F22B C23 C13 118(2) . . ?
F22B C23 F24B 94(3) . . ?
O12 C24 C47 128.1(17) . . ?
O12 C24 C49 113.3(17) . . ?
C47 C24 C49 118.6(18) . . ?
N4 C25 C16 100.9(13) . . ?
N4 C25 C35 105.0(12) . . ?
N4 C25 C1A 109.1(11) . . ?
C16 C25 C1A 114.1(14) . . ?
C35 C25 C16 118.3(13) . . ?
C35 C25 C1A 108.5(14) . . ?
C7A O4A Gd3A 132(2) . . ?
C5A O3A Gd3A 126(2) . . ?
C32 C26 H26 118.9 . . ?
C44 C26 H26 118.9 . . ?
C44 C26 C32 122.2(15) . . ?
C34 C27 C19 117.6(14) . . ?
C42 C27 C19 121.5(15) . . ?
C42 C27 C34 120.9(14) . . ?
F35A C28 F34A 98.1(19) . . ?
F35A C28 C32 116.3(18) . . ?
F35A C28 F36A 111.8(19) . . ?
F34A C28 C32 111.4(14) . . ?
F36A C28 F34A 108.6(16) . . ?
F36A C28 C32 109.8(15) . . ?
F34B C28 C32 111.4(16) . . ?
F34B C28 F35B 133(3) . . ?
F34B C28 F36B 97(2) . . ?
F35B C28 C32 105(2) . . ?
F35B C28 F36B 94(2) . . ?
F36B C28 C32 113.8(16) . . ?
F5 C29 F6 100.9(16) . . ?
F5 C29 C6 112.1(15) . . ?
F6 C29 C6 111.3(17) . . ?
F4 C29 F5 111.1(18) . . ?
F4 C29 F6 105.4(16) . . ?
F4 C29 C6 114.9(18) . . ?
F30A C30 C10 109.6(17) . . ?
F30A C30 F29A 106(2) . . ?
F29A C30 C10 103.9(17) . . ?
F28A C30 F30A 109(2) . . ?
F28A C30 C10 118.2(18) . . ?
F28A C30 F29A 110(2) . . ?
F25B C30 C10 110(2) . . ?
F25B C30 F26B 103(2) . . ?
F26B C30 C10 109.8(19) . . ?
F27B C30 C10 116(3) . . ?
F27B C30 F25B 105(3) . . ?
F27B C30 F26B 112(3) . . ?
C34 C31 N6 121.1(13) . . ?
C34 C31 C38 119.8(14) . . ?
C38 C31 N6 119.0(13) . . ?
O13 C32 C26 128.5(14) . . ?
O13 C32 C28 113.2(14) . . ?
C26 C32 C28 118.2(14) . . ?
F11A C33 C46 113(2) . . ?
F11A C33 F10A 110(2) . . ?
F11A C33 F12A 116(2) . . ?
F10A C33 C46 108.2(19) . . ?
F10A C33 F12A 94(2) . . ?
F12A C33 C46 113.4(18) . . ?
F10B C33 C46 109(2) . . ?
F10B C33 F12B 105(2) . . ?
F12B C33 C46 106.6(18) . . ?
F11B C33 C46 113(2) . . ?
F11B C33 F10B 111(2) . . ?
F11B C33 F12B 111(2) . . ?
C27 C34 H34 120.9 . . ?
C31 C34 C27 118.2(14) . . ?
C31 C34 H34 120.9 . . ?
C25 C35 H35A 109.5 . . ?
C25 C35 H35B 109.5 . . ?
C25 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N6 C36 H36 124.4 . . ?
N11 C36 N6 111.2(14) . . ?
N11 C36 H36 124.4 . . ?
N6 C37 H37 126.7 . . ?
N6 C37 C45 106.5(13) . . ?
C45 C37 H37 126.7 . . ?
Gd3A N12 Gd3B 13.0(3) 2_745 2_745 ?
C41 N12 Gd3A 135.5(12) . 2_745 ?
C41 N12 C56 97.2(13) . . ?
C41 N12 Gd3B 132.5(12) . 2_745 ?
C56 N12 Gd3A 126.6(11) . 2_745 ?
C56 N12 Gd3B 129.8(11) . 2_745 ?
C31 C38 H38 120.2 . . ?
C39 C38 C31 119.7(14) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 N7 117.1(14) . . ?
C38 C39 C42 121.6(15) . . ?
C42 C39 N7 121.3(14) . . ?
N9 C40 C43 98.1(13) . . ?
N9 C40 C55 112.3(14) . . ?
C55 C40 C43 113.3(15) . . ?
C59 C40 N9 107.1(14) . . ?
C59 C40 C43 110.7(16) . . ?
C59 C40 C55 114.0(16) . . ?
N7 C41 N12 117.6(15) . . ?
N7 C41 H41 121.2 . . ?
N12 C41 H41 121.2 . . ?
C27 C42 H42 120.1 . . ?
C39 C42 C27 119.7(15) . . ?
C39 C42 H42 120.1 . . ?
N10 C43 C40 100.2(14) . . ?
N10 C43 C62 107.8(16) . . ?
C40 C43 C62 112.3(16) . . ?
C63 C43 N10 108.4(16) . . ?
C63 C43 C40 118.7(17) . . ?
C63 C43 C62 108.6(17) . . ?
C63 C43 N10A 123(3) . . ?
N10A C43 C40 105.1(17) . . ?
N10A C43 C62 83(3) . . ?
O18 C44 C26 127.6(15) . . ?
O18 C44 C67 114.7(17) . . ?
C26 C44 C67 117.7(17) . . ?
N11 C45 H45 125.2 . . ?
C37 C45 N11 109.5(14) . . ?
C37 C45 H45 125.2 . . ?
O11 C46 C33 113.4(18) . . ?
O11 C46 C53 126.3(18) . . ?
C53 C46 C33 120.2(18) . . ?
C24 C47 H47 119.3 . . ?
C24 C47 C64 121.4(17) . . ?
C64 C47 H47 119.3 . . ?
O6 C48 C53 126.4(19) . . ?
O6 C48 C66 112.7(17) . . ?
C53 C48 C66 121.0(18) . . ?
F14A C49 C24 103(2) . . ?
F14A C49 F13A 108(2) . . ?
F15A C49 F14A 128(3) . . ?
F15A C49 C24 112.1(19) . . ?
F15A C49 F13A 98(2) . . ?
F13A C49 C24 106(2) . . ?
F13B C49 C24 105(2) . . ?
F13B C49 F15B 115(2) . . ?
F14B C49 C24 112(2) . . ?
F14B C49 F13B 108(3) . . ?
F14B C49 F15B 110(3) . . ?
F15B C49 C24 106.2(19) . . ?
N7 C50 H50 127.6 . . ?
N7 C50 C56 104.7(16) . . ?
C56 C50 H50 127.6 . . ?
F53B C51 F54B 106.7(13) . . ?
F53B C51 C58 119(2) . . ?
F54B C51 C58 96(2) . . ?
F52B C51 F53B 108.6(14) . . ?
F52B C51 F54B 107.7(14) . . ?
F52B C51 C58 116(3) . . ?
F53A C51 C58 114(2) . . ?
F53A C51 F54A 114.3(19) . . ?
F53A C51 F52A 115.2(18) . . ?
F54A C51 C58 105(2) . . ?
F52A C51 C58 102(2) . . ?
F52A C51 F54A 104.9(16) . . ?
O5A C10A C11A 127(3) . . ?
O5A C10A C9A 116(4) . . ?
C11A C10A C9A 116(3) . . ?
O6B C12B C13B 121(4) . . ?
O6B C12B C11B 109(5) . . ?
C13B C12B C11B 117(5) . . ?
C25 C1A H1AA 109.5 . . ?
C25 C1A H1AB 109.5 . . ?
C25 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C16 C52 H52A 109.5 . . ?
C16 C52 H52B 109.5 . . ?
C16 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
F38A C13A C12A 115(2) . . ?
F39A C13A F38A 109(2) . . ?
F39A C13A C12A 111(3) . . ?
F37A C13A F38A 109(2) . . ?
F37A C13A F39A 97(2) . . ?
F37A C13A C12A 114(2) . . ?
C46 C53 C48 124.0(18) . . ?
C46 C53 H53 118.0 . . ?
C48 C53 H53 118.0 . . ?
O9 C54 C2A 116(2) . . ?
O9 C54 C61 126.0(15) . . ?
O9 C54 C2B 116(3) . . ?
C61 C54 C2A 118(2) . . ?
C61 C54 C2B 111(3) . . ?
C40 C55 H55A 109.5 . . ?
C40 C55 H55B 109.5 . . ?
C40 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N12 C56 H56 123.2 . . ?
C50 C56 N12 113.5(15) . . ?
C50 C56 H56 123.2 . . ?
O14 C57 C61 129.1(15) . . ?
O14 C57 C1B 114(2) . . ?
O14 C57 C1C 108(2) . . ?
C61 C57 C1B 115(2) . . ?
C61 C57 C1C 117(2) . . ?
O1 C58 C51 114(2) . . ?
O1 C58 C68 120(2) . . ?
C68 C58 C51 126(2) . . ?
C40 C59 H59A 109.5 . . ?
C40 C59 H59B 109.5 . . ?
C40 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C16 C60 H60A 109.5 . . ?
C16 C60 H60B 109.5 . . ?
C16 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
F45A C8A C7A 109(3) . . ?
F44A C8A F45A 108.1(15) . . ?
F44A C8A F43A 108.1(14) . . ?
F44A C8A C7A 113(3) . . ?
F43A C8A F45A 108.1(15) . . ?
F43A C8A C7A 110(3) . . ?
C6A C5B O3B 126(5) . . ?
C6A C5B C4B 120(5) . . ?
O3B C5B C4B 112(4) . . ?
C54 C61 C57 124.0(16) . . ?
C54 C61 H61 118.0 . . ?
C57 C61 H61 118.0 . . ?
C10A C11A H11A 121.4 . . ?
C12A C11A C10A 117(4) . . ?
C12A C11A H11A 121.4 . . ?
O4A C7A C8A 114(3) . . ?
O4A C7A C6B 131(4) . . ?
C6B C7A C8A 114(4) . . ?
C5B C6A H6A 114.2 . . ?
C5B C6A C7B 132(5) . . ?
C7B C6A H6A 114.2 . . ?
C43 C62 H62A 109.5 . . ?
C43 C62 H62B 109.5 . . ?
C43 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C43 C63 H63A 109.5 . . ?
C43 C63 H63B 109.5 . . ?
C43 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O4 C64 C47 126.8(17) . . ?
O4 C64 C65 114.7(17) . . ?
C47 C64 C65 118.4(18) . . ?
F16A C65 F18A 104(2) . . ?
F16A C65 F17A 106(2) . . ?
F16A C65 C64 114(2) . . ?
F18A C65 C64 110(2) . . ?
F17A C65 F18A 116(2) . . ?
F17A C65 C64 108(2) . . ?
C64 C65 F16B 101(2) . . ?
F17B C65 C64 129(3) . . ?
F17B C65 F16B 94(3) . . ?
F17B C65 F18B 102(3) . . ?
F18B C65 C64 119(3) . . ?
F18B C65 F16B 106(3) . . ?
F40A C9A F42A 110(3) . . ?
F40A C9A C10A 117(4) . . ?
F40A C9A F41A 107(3) . . ?
F42A C9A C10A 106(4) . . ?
F41A C9A F42A 106(3) . . ?
F41A C9A C10A 111(3) . . ?
F22A C1B F23A 106(3) . . ?
F22A C1B F24A 108(3) . . ?
F22A C1B C57 126(4) . . ?
F24A C1B F23A 95(3) . . ?
F24A C1B C57 116(3) . . ?
C57 C1B F23A 100(3) . . ?
F8A C66 C48 103.1(18) . . ?
F8A C66 F7A 114.1(19) . . ?
F8A C66 F9A 114.9(19) . . ?
F7A C66 C48 102.7(17) . . ?
F9A C66 C48 100.4(18) . . ?
F9A C66 F7A 118.3(18) . . ?
F7B C66 C48 99(3) . . ?
F7B C66 F8B 112.7(16) . . ?
F8B C66 C48 99(3) . . ?
F9B C66 C48 115(3) . . ?
F9B C66 F7B 114.8(17) . . ?
F9B C66 F8B 114.1(16) . . ?
F49A C3A F50A 107.1(14) . . ?
F49A C3A F51A 106.3(14) . . ?
F49A C3A C69B 97(3) . . ?
F50A C3A F51A 116(3) . . ?
F50A C3A C69B 117(3) . . ?
F51A C3A C69B 111(2) . . ?
F32A C67 F33A 102(2) . . ?
F32A C67 C44 111(2) . . ?
F33A C67 C44 110.6(19) . . ?
F31A C67 F32A 108(2) . . ?
F31A C67 F33A 104(2) . . ?
F31A C67 C44 120(2) . . ?
F31B C67 C44 113(2) . . ?
F31B C67 F32B 95(2) . . ?
F33B C67 C44 123(3) . . ?
F33B C67 F31B 117(3) . . ?
F33B C67 F32B 94(3) . . ?
F32B C67 C44 107(2) . . ?
F20B C1C C57 121(3) . . ?
F20B C1C F19B 98(4) . . ?
F19B C1C C57 100(2) . . ?
F21B C1C C57 122(3) . . ?
F21B C1C F20B 110(3) . . ?
F21B C1C F19B 98(4) . . ?
C54 C2B F29B 98(4) . . ?
F28B C2B C54 129(6) . . ?
F28B C2B F29B 93(5) . . ?
F28B C2B F30B 110(3) . . ?
F30B C2B C54 117(5) . . ?
F30B C2B F29B 99(5) . . ?
F48A C4A F47A 115(3) . . ?
F48A C4A C5A 124(3) . . ?
F46A C4A F48A 88(2) . . ?
F46A C4A F47A 112(3) . . ?
F46A C4A C5A 99(3) . . ?
F47A C4A C5A 113(2) . . ?
O1 Gd3B N11 75.6(6) . . ?
O1 Gd3B N12 71.4(6) . 2_755 ?
O1 Gd3B O6B 73.4(11) . . ?
O1 Gd3B O5B 137.2(12) . . ?
O1 Gd3B O4B 132.2(13) . . ?
N11 Gd3B N12 134.9(7) . 2_755 ?
O6B Gd3B N11 71.6(11) . . ?
O6B Gd3B N12 70.1(11) . 2_755 ?
O6B Gd3B O5B 69.4(15) . . ?
O5B Gd3B N11 73.1(11) . . ?
O5B Gd3B N12 113.4(11) . 2_755 ?
O4B Gd3B N11 79.8(15) . . ?
O4B Gd3B N12 145.2(15) . 2_755 ?
O4B Gd3B O6B 134.7(17) . . ?
O4B Gd3B O5B 69.0(16) . . ?
O3B Gd3B O1 139.3(14) . . ?
O3B Gd3B N11 145.0(14) . . ?
O3B Gd3B N12 73.0(14) . 2_755 ?
O3B Gd3B O6B 111.7(16) . . ?
O3B Gd3B O5B 75.9(17) . . ?
O3B Gd3B O4B 74.3(19) . . ?
O2A Gd3B O1 79.3(11) . . ?
O2A Gd3B N11 116.2(11) . . ?
O2A Gd3B N12 87.0(10) . 2_755 ?
O2A Gd3B O6B 148.7(15) . . ?
O2A Gd3B O5B 141.3(15) . . ?
O2A Gd3B O4B 75.7(15) . . ?
O2A Gd3B O3B 79.8(16) . . ?
C12B O6B Gd3B 148(3) . . ?
C10B O5B Gd3B 136(3) . . ?
C7B O4B Gd3B 130(3) . . ?
C5B O3B Gd3B 134(3) . . ?
O5B C10B C11B 134(6) . . ?
O5B C10B C9B 112(4) . . ?
C11B C10B C9B 113(5) . . ?
O6A C12A C13A 109(3) . . ?
C11A C12A O6A 136(3) . . ?
C11A C12A C13A 114(3) . . ?
F41B C13B C12B 108(4) . . ?
F42B C13B C12B 107(5) . . ?
F42B C13B F41B 106.6(15) . . ?
F42B C13B F40B 107.5(15) . . ?
F40B C13B C12B 120(3) . . ?
F40B C13B F41B 106.6(15) . . ?
F45B C8B C7B 118(4) . . ?
F44B C8B F45B 106.8(15) . . ?
F44B C8B F43B 107.3(16) . . ?
F44B C8B C7B 112(4) . . ?
F43B C8B F45B 106.2(15) . . ?
F43B C8B C7B 106(4) . . ?
C12B C11B H11B 122.6 . . ?
C10B C11B C12B 115(6) . . ?
C10B C11B H11B 122.6 . . ?
C58 C68 H68 116.1 . . ?
C58 C68 H68A 116.9 . . ?
C69B C68 C58 128(3) . . ?
C69B C68 H68 116.1 . . ?
C69A C68 C58 126(3) . . ?
C69A C68 H68A 116.9 . . ?
C6A C7B C8B 136(5) . . ?
O4B C7B C6A 122(4) . . ?
O4B C7B C8B 102(5) . . ?
C7A C6B H6B 124.3 . . ?
C5A C6B C7A 111(5) . . ?
C5A C6B H6B 124.3 . . ?
O2B C69B C3A 126(3) . . ?
O2B C69B C68 117(3) . . ?
C68 C69B C3A 112(3) . . ?
F38B C9B F39B 109(4) . . ?
F38B C9B C10B 118(4) . . ?
F39B C9B C10B 111(5) . . ?
F37B C9B F38B 114(5) . . ?
F37B C9B F39B 89(4) . . ?
F37B C9B C10B 112(5) . . ?
F49B C3B F50B 107.4(15) . . ?
F49B C3B F51B 107.6(15) . . ?
F49B C3B C69A 119(3) . . ?
F50B C3B C69A 115(3) . . ?
F51B C3B F50B 107.3(15) . . ?
F51B C3B C69A 100(3) . . ?
O3A C5A C4A 102(3) . . ?
O3A C5A C6B 138(4) . . ?
C6B C5A C4A 120(4) . . ?
F47B C4B C5B 120(4) . . ?
F47B C4B F48B 106.2(15) . . ?
F46B C4B C5B 128(4) . . ?
F46B C4B F47B 106.7(15) . . ?
F46B C4B F48B 106.7(15) . . ?
F48B C4B C5B 83(3) . . ?
C19 N10A C43 107.5(18) . . ?
O16A N10A C19 122(4) . . ?
O16A N10A C43 123(4) . . ?
C69A O2A Gd3B 132(3) . . ?
C68 C69A C3B 117(4) . . ?
O2A C69A C68 122(4) . . ?
O2A C69A C3B 103(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 O7 2.420(10) . ?
Gd1 O17 2.344(8) . ?
Gd1 O18 2.429(8) . ?
Gd1 O3 2.343(9) . ?
Gd1 O8 2.330(9) . ?
Gd1 O9 2.381(9) . ?
Gd1 O13 2.332(9) . ?
Gd1 O14 2.399(9) . ?
Gd2 O4 2.349(9) . ?
Gd2 O5 2.395(10) . ?
Gd2 O6 2.331(11) . ?
Gd2 O10 2.437(10) . ?
Gd2 O11 2.335(9) . ?
Gd2 O12 2.337(10) . ?
Gd2 N1 2.507(11) 4_566 ?
Gd2 N3 2.478(11) . ?
Gd3A O6A 2.32(2) . ?
Gd3A O1 2.480(15) . ?
Gd3A O5A 2.38(3) . ?
Gd3A N11 2.531(15) . ?
Gd3A O2B 2.39(3) . ?
Gd3A O4A 2.34(3) . ?
Gd3A O3A 2.40(3) . ?
Gd3A N12 2.317(15) 2_755 ?
O7 C10 1.233(16) . ?
O17 C13 1.262(16) . ?
O18 C44 1.260(17) . ?
O3 N9 1.327(14) . ?
O4 C64 1.237(17) . ?
O5 C6 1.255(16) . ?
O6 C48 1.262(19) . ?
O8 N4 1.311(13) . ?
O9 C54 1.267(17) . ?
O10 C20 1.255(18) . ?
O11 C46 1.240(19) . ?
O12 C24 1.26(2) . ?
O13 C32 1.270(16) . ?
F2 C7 1.31(2) . ?
N1 C11 1.310(16) . ?
N1 C22 1.377(16) . ?
N2 C4 1.421(16) . ?
N2 C12 1.381(16) . ?
N2 C18 1.383(16) . ?
F5 C29 1.339(19) . ?
F6 C29 1.35(2) . ?
N3 C12 1.304(15) . ?
N3 C21 1.358(16) . ?
F3 C7 1.30(2) . ?
O14 C57 1.265(18) . ?
N4 C9 1.382(9) . ?
N4 C25 1.532(17) . ?
O6A C12A 1.25(2) . ?
N5 C14 1.407(16) . ?
N5 C11 1.345(16) . ?
N5 C15 1.352(16) . ?
F1 C7 1.31(2) . ?
C14 C2 1.357(17) . ?
C14 C8 1.386(17) . ?
N6 C31 1.432(17) . ?
N6 C36 1.348(17) . ?
N6 C37 1.343(17) . ?
C1 C3 1.375(17) . ?
C1 C8 1.390(17) . ?
C1 C9 1.501(18) . ?
F30A C30 1.33(3) . ?
F21A C23 1.327(19) . ?
F25A C2A 1.30(5) . ?
F23A C1B 1.52(5) . ?
C2 H2 0.9300 . ?
C2 C4 1.382(17) . ?
F35A C28 1.335(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.399(17) . ?
F20A C23 1.334(18) . ?
F27A C2A 1.27(5) . ?
N7 C39 1.419(18) . ?
N7 C41 1.321(19) . ?
N7 C50 1.370(19) . ?
N8 C9 1.214(5) . ?
N8 O15 1.247(15) . ?
N8 C16 1.511(19) . ?
O1 C58 1.29(2) . ?
O1 Gd3B 2.306(18) . ?
C5 H5 0.9300 . ?
C5 C10 1.433(19) . ?
C5 C13 1.364(19) . ?
N9 C19 1.315(18) . ?
N9 C40 1.492(19) . ?
C6 C17 1.363(19) . ?
C6 C29 1.51(2) . ?
C7 C20 1.50(2) . ?
C8 H8 0.9300 . ?
F34A C28 1.347(10) . ?
C10 C30 1.54(2) . ?
C11 H11 0.9300 . ?
O5A C10A 1.26(2) . ?
N10 C19 1.407(15) . ?
N10 O16 1.279(16) . ?
N10 C43 1.51(2) . ?
C12 H12 0.9300 . ?
F19A C23 1.35(2) . ?
F32A C67 1.33(3) . ?
C13 C23 1.48(2) . ?
N11 C36 1.315(18) . ?
N11 C45 1.381(18) . ?
N11 Gd3B 2.382(17) . ?
C15 H15 0.9300 . ?
C15 C22 1.366(17) . ?
F14A C49 1.354(15) . ?
F11A C33 1.326(15) . ?
C16 C25 1.56(2) . ?
C16 C52 1.48(2) . ?
C16 C60 1.57(2) . ?
F4 C29 1.276(19) . ?
C17 H17 0.9300 . ?
C17 C20 1.40(2) . ?
O2B C69B 1.29(2) . ?
C18 H18 0.9300 . ?
C18 C21 1.365(18) . ?
C19 C27 1.43(2) . ?
C19 N10A 1.480(10) . ?
C2A F26A 1.33(4) . ?
C2A C54 1.52(2) . ?
F53B C51 1.357(14) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 F24B 1.38(2) . ?
C23 F23B 1.33(2) . ?
C23 F22B 1.33(2) . ?
F22A C1B 1.26(4) . ?
F16A C65 1.32(3) . ?
C24 C47 1.35(2) . ?
C24 C49 1.60(3) . ?
C25 C35 1.55(2) . ?
C25 C1A 1.565(19) . ?
O4A C7A 1.34(2) . ?
O3A C5A 1.34(2) . ?
F33A C67 1.43(3) . ?
F29A C30 1.36(2) . ?
C26 H26 0.9300 . ?
C26 C32 1.36(2) . ?
C26 C44 1.35(2) . ?
C27 C34 1.414(19) . ?
C27 C42 1.37(2) . ?
C28 C32 1.54(2) . ?
C28 F36A 1.337(11) . ?
C28 F34B 1.337(11) . ?
C28 F35B 1.340(11) . ?
C28 F36B 1.354(11) . ?
F28A C30 1.32(3) . ?
F38A C13A 1.362(15) . ?
F18A C65 1.40(3) . ?
C30 F25B 1.36(4) . ?
C30 F26B 1.37(3) . ?
C30 F27B 1.21(4) . ?
C31 C34 1.389(19) . ?
C31 C38 1.409(19) . ?
C33 C46 1.54(3) . ?
C33 F10A 1.359(14) . ?
C33 F12A 1.363(14) . ?
C33 F10B 1.355(15) . ?
C33 F12B 1.363(14) . ?
C33 F11B 1.337(15) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9300 . ?
F24A C1B 1.32(4) . ?
C37 H37 0.9300 . ?
C37 C45 1.353(19) . ?
N12 C41 1.359(18) . ?
N12 C56 1.42(2) . ?
N12 Gd3B 2.559(10) 2_745 ?
F8A C66 1.337(14) . ?
C38 H38 0.9300 . ?
C38 C39 1.364(19) . ?
C39 C42 1.36(2) . ?
C40 C43 1.55(2) . ?
C40 C55 1.51(2) . ?
C40 C59 1.49(2) . ?
F48A C4A 1.356(15) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C62 1.57(2) . ?
C43 C63 1.51(2) . ?
C43 N10A 1.51(3) . ?
C44 C67 1.48(2) . ?
C45 H45 0.9300 . ?
F39A C13A 1.334(15) . ?
F17A C65 1.376(15) . ?
C46 C53 1.36(2) . ?
C47 H47 0.9300 . ?
C47 C64 1.38(2) . ?
C48 C53 1.38(2) . ?
C48 C66 1.69(3) . ?
C49 F15A 1.327(15) . ?
C49 F13A 1.389(15) . ?
C49 F13B 1.348(15) . ?
C49 F14B 1.343(15) . ?
C49 F15B 1.381(15) . ?
F40A C9A 1.29(4) . ?
F42A C9A 1.38(4) . ?
C50 H50 0.9300 . ?
C50 C56 1.37(2) . ?
F7A C66 1.358(14) . ?
C51 F54B 1.366(15) . ?
C51 F52B 1.342(14) . ?
C51 C58 1.525(15) . ?
C51 F53A 1.21(2) . ?
C51 F54A 1.39(2) . ?
C51 F52A 1.38(2) . ?
C10A C11A 1.42(5) . ?
C10A C9A 1.527(16) . ?
C12B O6B 1.26(3) . ?
C12B C13B 1.523(16) . ?
C12B C11B 1.80(11) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
F45A C8A 1.355(15) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
F44A C8A 1.341(15) . ?
F41A C9A 1.35(5) . ?
C13A F37A 1.330(15) . ?
C13A C12A 1.514(15) . ?
F43A C8A 1.354(15) . ?
C53 H53 0.9300 . ?
C54 C61 1.36(2) . ?
C54 C2B 1.51(2) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56 0.9300 . ?
C57 C61 1.38(2) . ?
C57 C1B 1.51(2) . ?
C57 C1C 1.52(2) . ?
C58 C68 1.41(2) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
F46A C4A 1.342(15) . ?
C8A C7A 1.523(16) . ?
C5B C6A 1.08(6) . ?
C5B O3B 1.34(3) . ?
C5B C4B 1.524(16) . ?
C61 H61 0.9300 . ?
F49A C3A 1.361(15) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.24(5) . ?
F50A C3A 1.363(15) . ?
C7A C6B 1.45(7) . ?
C6A H6A 0.9300 . ?
C6A C7B 1.43(7) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
F47A C4A 1.359(15) . ?
F31A C67 1.30(3) . ?
F9A C66 1.354(14) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
F51A C3A 1.376(15) . ?
C64 C65 1.51(3) . ?
C65 F17B 1.20(4) . ?
C65 F16B 1.52(4) . ?
C65 F18B 1.34(4) . ?
C66 F7B 1.359(16) . ?
C66 F8B 1.365(16) . ?
C66 F9B 1.337(16) . ?
C3A C69B 1.529(16) . ?
C67 F31B 1.39(4) . ?
C67 F33B 1.25(4) . ?
C67 F32B 1.47(4) . ?
C1C F20B 1.359(16) . ?
C1C F19B 1.360(16) . ?
C1C F21B 1.356(15) . ?
C2B F28B 1.24(6) . ?
C2B F29B 1.54(9) . ?
C2B F30B 1.30(7) . ?
C4A C5A 1.521(15) . ?
Gd3B O6B 2.39(4) . ?
Gd3B O5B 2.38(4) . ?
Gd3B O4B 2.31(6) . ?
Gd3B O3B 2.27(5) . ?
Gd3B O2A 2.20(4) . ?
O5B C10B 1.27(3) . ?
O4B C7B 1.34(3) . ?
F41B C13B 1.365(16) . ?
F47B C4B 1.366(16) . ?
F42B C13B 1.356(16) . ?
F38B C9B 1.362(16) . ?
F39B C9B 1.364(16) . ?
C10B C11B 1.43(7) . ?
C10B C9B 1.525(16) . ?
F45B C8B 1.374(16) . ?
F44B C8B 1.351(16) . ?
F37B C9B 1.29(7) . ?
C13B F40B 1.365(16) . ?
F43B C8B 1.364(16) . ?
F46B C4B 1.361(16) . ?
C8B C7B 1.524(16) . ?
F49B C3B 1.352(16) . ?
C11B H11B 0.9300 . ?
F50B C3B 1.365(16) . ?
C68 H68 0.9300 . ?
C68 H68A 0.9300 . ?
C68 C69B 1.40(3) . ?
C68 C69A 1.39(6) . ?
C6B H6B 0.9300 . ?
C6B C5A 1.41(8) . ?
F48B C4B 1.368(16) . ?
F51B C3B 1.360(16) . ?
C3B C69A 1.526(16) . ?
O16A N10A 1.27(3) . ?
O2A C69A 1.28(5) . ?
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 O7 C10 C5 9(2) . . . . ?
Gd1 O7 C10 C30 -165.7(11) . . . . ?
Gd1 O17 C13 C5 -22(2) . . . . ?
Gd1 O17 C13 C23 159.1(10) . . . . ?
Gd1 O18 C44 C26 15(3) . . . . ?
Gd1 O18 C44 C67 -165.8(13) . . . . ?
Gd1 O3 N9 C19 91.9(17) . . . . ?
Gd1 O3 N9 C40 -96.9(15) . . . . ?
Gd1 O8 N4 C9 97.2(15) . . . . ?
Gd1 O8 N4 C25 -92.8(14) . . . . ?
Gd1 O9 C54 C2A -166(2) . . . . ?
Gd1 O9 C54 C61 7(3) . . . . ?
Gd1 O9 C54 C2B 154(3) . . . . ?
Gd1 O13 C32 C26 -18(3) . . . . ?
Gd1 O13 C32 C28 158.3(9) . . . . ?
Gd1 O14 C57 C61 -5(4) . . . . ?
Gd1 O14 C57 C1B 157(2) . . . . ?
Gd1 O14 C57 C1C -156(2) . . . . ?
Gd2 O4 C64 C47 -10(3) . . . . ?
Gd2 O4 C64 C65 165.2(13) . . . . ?
Gd2 O5 C6 C17 -4(2) . . . . ?
Gd2 O5 C6 C29 173.8(11) . . . . ?
Gd2 O6 C48 C53 8(3) . . . . ?
Gd2 O6 C48 C66 -171.6(10) . . . . ?
Gd2 O10 C20 C7 -164.4(11) . . . . ?
Gd2 O10 C20 C17 16(2) . . . . ?
Gd2 O11 C46 C33 -172.6(10) . . . . ?
Gd2 O11 C46 C53 3(3) . . . . ?
Gd2 O12 C24 C47 15(3) . . . . ?
Gd2 O12 C24 C49 -165.3(11) . . . . ?
Gd2 N1 C11 N5 -171.2(8) 4_565 . . . ?
Gd2 N1 C22 C15 172.0(9) 4_565 . . . ?
Gd2 N3 C12 N2 -166.3(8) . . . . ?
Gd2 N3 C21 C18 166.8(9) . . . . ?
Gd3A O6A C12A C13A -176(2) . . . . ?
Gd3A O6A C12A C11A 0(7) . . . . ?
Gd3A O1 C58 C51 170.4(14) . . . . ?
Gd3A O1 C58 C68 -8(4) . . . . ?
Gd3A O5A C10A C11A 7(6) . . . . ?
Gd3A O5A C10A C9A -178(3) . . . . ?
Gd3A N11 C36 N6 -159.2(11) . . . . ?
Gd3A N11 C45 C37 159.4(12) . . . . ?
Gd3A O2B C69B C3A 171(3) . . . . ?
Gd3A O2B C69B C68 18(9) . . . . ?
Gd3A O4A C7A C8A -156(2) . . . . ?
Gd3A O4A C7A C6B 15(9) . . . . ?
Gd3A O3A C5A C4A -178(2) . . . . ?
Gd3A O3A C5A C6B 6(9) . . . . ?
Gd3A N12 C41 N7 179.8(13) 2_745 . . . ?
Gd3A N12 C56 C50 178.5(13) 2_745 . . . ?
O7 C10 C30 F30A 31(3) . . . . ?
O7 C10 C30 F29A -82(2) . . . . ?
O7 C10 C30 F28A 157(2) . . . . ?
O7 C10 C30 F25B 116(2) . . . . ?
O7 C10 C30 F26B -131(2) . . . . ?
O7 C10 C30 F27B -4(3) . . . . ?
O17 C13 C23 F21A -26(3) . . . . ?
O17 C13 C23 F20A 95.4(19) . . . . ?
O17 C13 C23 F19A -145.7(17) . . . . ?
O17 C13 C23 F24B -81(3) . . . . ?
O17 C13 C23 F23B 25(3) . . . . ?
O17 C13 C23 F22B 173(2) . . . . ?
O18 C44 C67 F32A -65(3) . . . . ?
O18 C44 C67 F33A 47(3) . . . . ?
O18 C44 C67 F31A 168(2) . . . . ?
O18 C44 C67 F31B -138(3) . . . . ?
O18 C44 C67 F33B 12(4) . . . . ?
O18 C44 C67 F32B 119(2) . . . . ?
O3 N9 C19 N10 -179.2(13) . . . . ?
O3 N9 C19 C27 1(3) . . . . ?
O3 N9 C19 N10A -153(4) . . . . ?
O3 N9 C40 C43 163.0(13) . . . . ?
O3 N9 C40 C55 44(2) . . . . ?
O3 N9 C40 C59 -82.3(17) . . . . ?
O4 C64 C65 F16A 38(3) . . . . ?
O4 C64 C65 F18A 154(2) . . . . ?
O4 C64 C65 F17A -79(3) . . . . ?
O4 C64 C65 F17B -21(5) . . . . ?
O4 C64 C65 F16B 84(2) . . . . ?
O4 C64 C65 F18B -160(3) . . . . ?
O5 C6 C17 C20 -4(2) . . . . ?
O5 C6 C29 F5 47(2) . . . . ?
O5 C6 C29 F6 -65.5(19) . . . . ?
O5 C6 C29 F4 174.8(16) . . . . ?
O6 C48 C53 C46 -8(4) . . . . ?
O6 C48 C66 F8A 175(2) . . . . ?
O6 C48 C66 F7A 56(2) . . . . ?
O6 C48 C66 F9A -66(2) . . . . ?
O6 C48 C66 F7B 111(3) . . . . ?
O6 C48 C66 F8B -135(3) . . . . ?
O6 C48 C66 F9B -12(3) . . . . ?
O8 N4 C9 C1 0(2) . . . . ?
O8 N4 C9 N8 176.1(12) . . . . ?
O8 N4 C25 C16 167.0(11) . . . . ?
O8 N4 C25 C35 -69.5(15) . . . . ?
O8 N4 C25 C1A 46.6(17) . . . . ?
O9 C54 C61 C57 -3(4) . . . . ?
O9 C54 C2B F28B -32(9) . . . . ?
O9 C54 C2B F29B 68(5) . . . . ?
O9 C54 C2B F30B 172(4) . . . . ?
O11 C46 C53 C48 3(4) . . . . ?
O12 C24 C47 C64 -1(4) . . . . ?
O12 C24 C49 F14A 72(3) . . . . ?
O12 C24 C49 F15A -147(3) . . . . ?
O12 C24 C49 F13A -42(3) . . . . ?
O12 C24 C49 F13B -83(3) . . . . ?
O12 C24 C49 F14B 34(3) . . . . ?
O12 C24 C49 F15B 155(2) . . . . ?
F2 C7 C20 O10 -47(2) . . . . ?
F2 C7 C20 C17 132.7(18) . . . . ?
N2 C18 C21 N3 -1.4(16) . . . . ?
F3 C7 C20 O10 70(2) . . . . ?
F3 C7 C20 C17 -110(2) . . . . ?
O14 C57 C61 C54 3(4) . . . . ?
O14 C57 C1B F23A 69(3) . . . . ?
O14 C57 C1B F22A -50(5) . . . . ?
O14 C57 C1B F24A 170(3) . . . . ?
O14 C57 C1C F20B 12(5) . . . . ?
O14 C57 C1C F19B -94(3) . . . . ?
O14 C57 C1C F21B 161(4) . . . . ?
N5 C14 C2 C4 -179.2(11) . . . . ?
N5 C14 C8 C1 -177.7(12) . . . . ?
N5 C15 C22 N1 -0.7(16) . . . . ?
F1 C7 C20 O10 -170.0(15) . . . . ?
F1 C7 C20 C17 10(2) . . . . ?
C14 N5 C11 N1 179.3(12) . . . . ?
C14 N5 C15 C22 -179.6(13) . . . . ?
C14 C2 C4 N2 179.0(11) . . . . ?
C14 C2 C4 C3 -2.2(19) . . . . ?
N6 C31 C34 C27 176.9(15) . . . . ?
N6 C31 C38 C39 -179.5(16) . . . . ?
N6 C37 C45 N11 0(2) . . . . ?
C1 C3 C4 N2 178.9(11) . . . . ?
C1 C3 C4 C2 0.1(18) . . . . ?
F25A C2A C54 O9 40(4) . . . . ?
F25A C2A C54 C61 -134(3) . . . . ?
C2 C14 C8 C1 2.1(19) . . . . ?
F35A C28 C32 O13 -56(2) . . . . ?
F35A C28 C32 C26 121(2) . . . . ?
C3 C1 C8 C14 -4.2(19) . . . . ?
C3 C1 C9 N4 25(2) . . . . ?
C3 C1 C9 N8 -150.4(16) . . . . ?
F27A C2A C54 O9 -78(4) . . . . ?
F27A C2A C54 C61 108(4) . . . . ?
N7 C39 C42 C27 -179.4(16) . . . . ?
N7 C50 C56 N12 7(2) . . . . ?
N8 C16 C25 N4 25.1(13) . . . . ?
N8 C16 C25 C35 -88.6(15) . . . . ?
N8 C16 C25 C1A 142.0(12) . . . . ?
C4 N2 C12 N3 177.1(11) . . . . ?
C4 N2 C18 C21 -175.9(12) . . . . ?
O1 C58 C68 C69B 7(5) . . . . ?
O1 C58 C68 C69A -30(5) . . . . ?
C5 C10 C30 F30A -143.5(19) . . . . ?
C5 C10 C30 F29A 103(2) . . . . ?
C5 C10 C30 F28A -18(3) . . . . ?
C5 C10 C30 F25B -59(3) . . . . ?
C5 C10 C30 F26B 54(3) . . . . ?
C5 C10 C30 F27B -179(3) . . . . ?
C5 C13 C23 F21A 154.9(19) . . . . ?
C5 C13 C23 F20A -84(2) . . . . ?
C5 C13 C23 F19A 35(2) . . . . ?
C5 C13 C23 F24B 99(3) . . . . ?
C5 C13 C23 F23B -154(3) . . . . ?
C5 C13 C23 F22B -6(3) . . . . ?
N9 C19 C27 C34 25(3) . . . . ?
N9 C19 C27 C42 -156.7(19) . . . . ?
N9 C19 N10A C43 -31(6) . . . . ?
N9 C19 N10A O16A 179(8) . . . . ?
N9 C40 C43 N10 27.6(16) . . . . ?
N9 C40 C43 C62 -86.6(16) . . . . ?
N9 C40 C43 C63 145.2(16) . . . . ?
N9 C40 C43 N10A 2(4) . . . . ?
C6 C17 C20 O10 -2(2) . . . . ?
C6 C17 C20 C7 178.1(14) . . . . ?
C8 C14 C2 C4 1.1(19) . . . . ?
C8 C1 C3 C4 3.1(19) . . . . ?
C8 C1 C9 N4 -157.5(12) . . . . ?
C8 C1 C9 N8 27(2) . . . . ?
F34A C28 C32 O13 -167.2(14) . . . . ?
F34A C28 C32 C26 9(2) . . . . ?
C9 N4 C25 C16 -20.8(14) . . . . ?
C9 N4 C25 C35 102.7(14) . . . . ?
C9 N4 C25 C1A -141.2(14) . . . . ?
C9 C1 C3 C4 -179.6(12) . . . . ?
C9 C1 C8 C14 178.3(11) . . . . ?
C9 N8 C16 C25 -26.7(18) . . . . ?
C9 N8 C16 C52 93.3(18) . . . . ?
C9 N8 C16 C60 -143.1(16) . . . . ?
C10 C5 C13 O17 -3(3) . . . . ?
C10 C5 C13 C23 176.2(14) . . . . ?
C11 N1 C22 C15 -0.4(16) . . . . ?
C11 N5 C14 C2 -140.2(13) . . . . ?
C11 N5 C14 C8 40(2) . . . . ?
C11 N5 C15 C22 1.4(15) . . . . ?
O5A C10A C11A C12A -9(6) . . . . ?
O5A C10A C9A F40A -174(4) . . . . ?
O5A C10A C9A F42A 63(5) . . . . ?
O5A C10A C9A F41A -51(5) . . . . ?
N10 C19 C27 C34 -154.7(17) . . . . ?
N10 C19 C27 C42 24(3) . . . . ?
C12 N2 C4 C2 -25.3(19) . . . . ?
C12 N2 C4 C3 155.8(12) . . . . ?
C12 N2 C18 C21 0.4(15) . . . . ?
C12 N3 C21 C18 1.9(16) . . . . ?
C13 C5 C10 O7 9(2) . . . . ?
C13 C5 C10 C30 -176.2(15) . . . . ?
C15 N5 C14 C2 41.1(19) . . . . ?
C15 N5 C14 C8 -139.1(14) . . . . ?
C15 N5 C11 N1 -1.8(16) . . . . ?
O15 N8 C9 N4 -172.8(15) . . . . ?
O15 N8 C9 C1 3(3) . . . . ?
O15 N8 C16 C25 159.7(14) . . . . ?
O15 N8 C16 C52 -80.3(18) . . . . ?
O15 N8 C16 C60 43(2) . . . . ?
F11A C33 C46 O11 128(2) . . . . ?
F11A C33 C46 C53 -48(3) . . . . ?
C16 N8 C9 N4 14.7(19) . . . . ?
C16 N8 C9 C1 -169.5(14) . . . . ?
C17 C6 C29 F5 -135.0(16) . . . . ?
C17 C6 C29 F6 112.9(17) . . . . ?
C17 C6 C29 F4 -7(3) . . . . ?
C18 N2 C4 C2 150.3(13) . . . . ?
C18 N2 C4 C3 -28.6(19) . . . . ?
C18 N2 C12 N3 0.7(15) . . . . ?
C19 N9 C40 C43 -25(2) . . . . ?
C19 N9 C40 C55 -144.7(16) . . . . ?
C19 N9 C40 C59 89.4(19) . . . . ?
C19 N10 C43 C40 -26(2) . . . . ?
C19 N10 C43 C62 91.1(19) . . . . ?
C19 N10 C43 C63 -151.5(17) . . . . ?
C19 C27 C34 C31 -179.2(15) . . . . ?
C19 C27 C42 C39 179.3(17) . . . . ?
C2A C54 C61 C57 169(3) . . . . ?
F53B C51 C58 O1 -14(3) . . . . ?
F53B C51 C58 C68 164(3) . . . . ?
C21 N3 C12 N2 -1.6(15) . . . . ?
O16 N10 C19 N9 -177.8(18) . . . . ?
O16 N10 C19 C27 2(3) . . . . ?
O16 N10 C43 C40 162.9(18) . . . . ?
O16 N10 C43 C62 -79(2) . . . . ?
O16 N10 C43 C63 38(3) . . . . ?
C22 N1 C11 N5 1.4(16) . . . . ?
C24 C47 C64 O4 -2(3) . . . . ?
C24 C47 C64 C65 -177(2) . . . . ?
C25 N4 C9 C1 -171.2(12) . . . . ?
C25 N4 C9 N8 5.1(17) . . . . ?
O4A C7A C6B C5A 10(10) . . . . ?
C26 C44 C67 F32A 114(2) . . . . ?
C26 C44 C67 F33A -133(2) . . . . ?
C26 C44 C67 F31A -12(4) . . . . ?
C26 C44 C67 F31B 41(3) . . . . ?
C26 C44 C67 F33B -169(3) . . . . ?
C26 C44 C67 F32B -62(3) . . . . ?
C27 C19 N10A C43 172(3) . . . . ?
C27 C19 N10A O16A 21(10) . . . . ?
C29 C6 C17 C20 178.1(15) . . . . ?
F38A C13A C12A O6A -72(3) . . . . ?
F38A C13A C12A C11A 111(4) . . . . ?
C31 N6 C36 N11 173.4(16) . . . . ?
C31 N6 C37 C45 -174.0(16) . . . . ?
C31 C38 C39 N7 -178.1(16) . . . . ?
C31 C38 C39 C42 3(3) . . . . ?
C32 C26 C44 O18 4(3) . . . . ?
C32 C26 C44 C67 -175.6(18) . . . . ?
C33 C46 C53 C48 178.2(19) . . . . ?
C34 C27 C42 C39 -2(3) . . . . ?
C34 C31 C38 C39 -3(3) . . . . ?
C36 N6 C31 C34 163.2(16) . . . . ?
C36 N6 C31 C38 -20(3) . . . . ?
C36 N6 C37 C45 2(2) . . . . ?
C36 N11 C45 C37 -1(2) . . . . ?
C37 N6 C31 C34 -22(3) . . . . ?
C37 N6 C31 C38 154.8(17) . . . . ?
C37 N6 C36 N11 -2(2) . . . . ?
C38 C31 C34 C27 0(2) . . . . ?
C38 C39 C42 C27 0(3) . . . . ?
C39 N7 C41 N12 172.4(17) . . . . ?
C39 N7 C50 C56 -179.5(18) . . . . ?
C40 N9 C19 N10 9(2) . . . . ?
C40 N9 C19 C27 -170.2(18) . . . . ?
C40 N9 C19 N10A 36(4) . . . . ?
C40 C43 N10A C19 17(6) . . . . ?
C40 C43 N10A O16A 167(8) . . . . ?
F48A C4A C5A O3A -15(5) . . . . ?
F48A C4A C5A C6B 162(5) . . . . ?
C41 N7 C39 C38 -140.5(19) . . . . ?
C41 N7 C39 C42 39(3) . . . . ?
C41 N7 C50 C56 -1(2) . . . . ?
C41 N12 C56 C50 -10(2) . . . . ?
C42 C27 C34 C31 2(3) . . . . ?
C43 N10 C19 N9 12(2) . . . . ?
C43 N10 C19 C27 -168.4(17) . . . . ?
C44 C26 C32 O13 -3(3) . . . . ?
C44 C26 C32 C28 -178.8(15) . . . . ?
C45 N11 C36 N6 2(2) . . . . ?
F39A C13A C12A O6A 53(3) . . . . ?
F39A C13A C12A C11A -124(4) . . . . ?
C47 C24 C49 F14A -109(3) . . . . ?
C47 C24 C49 F15A 33(3) . . . . ?
C47 C24 C49 F13A 138(2) . . . . ?
C47 C24 C49 F13B 97(3) . . . . ?
C47 C24 C49 F14B -146(3) . . . . ?
C47 C24 C49 F15B -25(3) . . . . ?
C47 C64 C65 F16A -146(2) . . . . ?
C47 C64 C65 F18A -30(3) . . . . ?
C47 C64 C65 F17A 97(3) . . . . ?
C47 C64 C65 F17B 155(4) . . . . ?
C47 C64 C65 F16B -100(3) . . . . ?
C47 C64 C65 F18B 16(4) . . . . ?
C49 C24 C47 C64 179.5(17) . . . . ?
C50 N7 C39 C38 37(3) . . . . ?
C50 N7 C39 C42 -143.4(19) . . . . ?
C50 N7 C41 N12 -6(2) . . . . ?
C51 C58 C68 C69B -172(3) . . . . ?
C51 C58 C68 C69A 152(4) . . . . ?
F10A C33 C46 O11 -110(2) . . . . ?
F10A C33 C46 C53 73(3) . . . . ?
F54B C51 C58 O1 99(2) . . . . ?
F54B C51 C58 C68 -82(3) . . . . ?
F26A C2A C54 O9 159(3) . . . . ?
F26A C2A C54 C61 -15(5) . . . . ?
C10A C11A C12A O6A 6(8) . . . . ?
C10A C11A C12A C13A -178(3) . . . . ?
F36A C28 C32 O13 72(2) . . . . ?
F36A C28 C32 C26 -111(2) . . . . ?
F45A C8A C7A O4A -63(4) . . . . ?
F45A C8A C7A C6B 125(4) . . . . ?
C52 C16 C25 N4 -89.9(14) . . . . ?
C52 C16 C25 C35 156.3(14) . . . . ?
C52 C16 C25 C1A 26.9(19) . . . . ?
F44A C8A C7A O4A 58(4) . . . . ?
F44A C8A C7A C6B -115(5) . . . . ?
F43A C8A C7A O4A 179(3) . . . . ?
F43A C8A C7A C6B 6(5) . . . . ?
C53 C48 C66 F8A -4(3) . . . . ?
C53 C48 C66 F7A -123(2) . . . . ?
C53 C48 C66 F9A 115(2) . . . . ?
C53 C48 C66 F7B -69(3) . . . . ?
C53 C48 C66 F8B 46(3) . . . . ?
C53 C48 C66 F9B 168(3) . . . . ?
C55 C40 C43 N10 146.2(14) . . . . ?
C55 C40 C43 C62 32(2) . . . . ?
C55 C40 C43 C63 -96(2) . . . . ?
C55 C40 C43 N10A 121(4) . . . . ?
F52B C51 C58 O1 -148(2) . . . . ?
F52B C51 C58 C68 31(4) . . . . ?
C56 N12 C41 N7 9(2) . . . . ?
F12A C33 C46 O11 -7(3) . . . . ?
F12A C33 C46 C53 177(2) . . . . ?
F37A C13A C12A O6A 161(3) . . . . ?
F37A C13A C12A C11A -16(5) . . . . ?
C58 C68 C69B O2B -10(6) . . . . ?
C58 C68 C69B C3A -167(3) . . . . ?
C58 C68 C69A C3B 169(3) . . . . ?
C58 C68 C69A O2A 40(6) . . . . ?
C59 C40 C43 N10 -84.2(16) . . . . ?
C59 C40 C43 C62 161.6(15) . . . . ?
C59 C40 C43 C63 33(2) . . . . ?
C59 C40 C43 N10A -109(4) . . . . ?
C60 C16 C25 N4 140.9(12) . . . . ?
C60 C16 C25 C35 27.1(19) . . . . ?
C60 C16 C25 C1A -102.3(15) . . . . ?
F46A C4A C5A O3A -108(3) . . . . ?
F46A C4A C5A C6B 69(5) . . . . ?
C8A C7A C6B C5A -179(4) . . . . ?
C5B C6A C7B O4B 4(13) . . . . ?
C5B C6A C7B C8B -170(8) . . . . ?
C61 C54 C2B F28B 120(7) . . . . ?
C61 C54 C2B F29B -140(3) . . . . ?
C61 C54 C2B F30B -36(7) . . . . ?
C61 C57 C1B F23A -127(2) . . . . ?
C61 C57 C1B F22A 115(4) . . . . ?
C61 C57 C1B F24A -26(5) . . . . ?
C61 C57 C1C F20B -143(3) . . . . ?
C61 C57 C1C F19B 111(3) . . . . ?
C61 C57 C1C F21B 5(5) . . . . ?
F49A C3A C69B O2B 68(5) . . . . ?
F49A C3A C69B C68 -138(3) . . . . ?
C11A C10A C9A F40A 1(6) . . . . ?
C11A C10A C9A F42A -122(4) . . . . ?
C11A C10A C9A F41A 124(4) . . . . ?
F50A C3A C69B O2B -46(6) . . . . ?
F50A C3A C69B C68 108(4) . . . . ?
C7A C6B C5A O3A -22(10) . . . . ?
C7A C6B C5A C4A 163(4) . . . . ?
C6A C5B O3B Gd3B 7(13) . . . . ?
C6A C5B C4B F47B -172(6) . . . . ?
C6A C5B C4B F46B 39(9) . . . . ?
C6A C5B C4B F48B -67(7) . . . . ?
C62 C43 N10A C19 128(6) . . . . ?
C62 C43 N10A O16A -81(8) . . . . ?
F47A C4A C5A O3A 134(3) . . . . ?
F47A C4A C5A C6B -50(6) . . . . ?
C63 C43 N10A C19 -124(4) . . . . ?
C63 C43 N10A O16A 27(9) . . . . ?
F51A C3A C69B O2B 178(4) . . . . ?
F51A C3A C69B C68 -28(4) . . . . ?
C9A C10A C11A C12A 177(5) . . . . ?
C1B C57 C61 C54 -159(3) . . . . ?
C66 C48 C53 C46 171.0(19) . . . . ?
F34B C28 C32 O13 127(2) . . . . ?
F34B C28 C32 C26 -56(2) . . . . ?
F35B C28 C32 O13 -82(2) . . . . ?
F35B C28 C32 C26 94(2) . . . . ?
F36B C28 C32 O13 19(2) . . . . ?
F36B C28 C32 C26 -164(2) . . . . ?
F10B C33 C46 O11 167(2) . . . . ?
F10B C33 C46 C53 -9(3) . . . . ?
F12B C33 C46 O11 55(2) . . . . ?
F12B C33 C46 C53 -121(2) . . . . ?
F11B C33 C46 O11 -68(3) . . . . ?
F11B C33 C46 C53 116(3) . . . . ?
C1C C57 C61 C54 152(3) . . . . ?
C2B C54 C61 C57 -152(4) . . . . ?
Gd3B O1 C58 C51 -175.3(13) . . . . ?
Gd3B O1 C58 C68 6(3) . . . . ?
Gd3B N11 C36 N6 -175.5(11) . . . . ?
Gd3B N11 C45 C37 176.2(13) . . . . ?
Gd3B N12 C41 N7 -162.7(14) 2_745 . . . ?
Gd3B N12 C56 C50 162.6(14) 2_745 . . . ?
Gd3B O5B C10B C11B -16(13) . . . . ?
Gd3B O5B C10B C9B 177(4) . . . . ?
Gd3B O4B C7B C6A 15(10) . . . . ?
Gd3B O4B C7B C8B -170(3) . . . . ?
Gd3B O2A C69A C68 -24(7) . . . . ?
Gd3B O2A C69A C3B -159(3) . . . . ?
O6B C12B C13B F41B -33(9) . . . . ?
O6B C12B C13B F42B 82(9) . . . . ?
O6B C12B C13B F40B -156(6) . . . . ?
O6B C12B C11B C10B -16(10) . . . . ?
O5B C10B C11B C12B 10(12) . . . . ?
O5B C10B C9B F38B 169(5) . . . . ?
O5B C10B C9B F39B 42(8) . . . . ?
O5B C10B C9B F37B -55(8) . . . . ?
F53A C51 C58 O1 39(3) . . . . ?
F53A C51 C58 C68 -142(3) . . . . ?
O3B C5B C6A C7B -15(14) . . . . ?
O3B C5B C4B F47B 24(7) . . . . ?
O3B C5B C4B F46B -126(5) . . . . ?
O3B C5B C4B F48B 129(6) . . . . ?
F54A C51 C58 O1 165(2) . . . . ?
F54A C51 C58 C68 -16(3) . . . . ?
F45B C8B C7B C6A 104(8) . . . . ?
F45B C8B C7B O4B -70(5) . . . . ?
F44B C8B C7B C6A -131(7) . . . . ?
F44B C8B C7B O4B 55(6) . . . . ?
C13B C12B O6B Gd3B -177(4) . . . . ?
C13B C12B C11B C10B -158(6) . . . . ?
F43B C8B C7B C6A -14(9) . . . . ?
F43B C8B C7B O4B 171(4) . . . . ?
F52A C51 C58 O1 -86(2) . . . . ?
F52A C51 C58 C68 93(3) . . . . ?
F49B C3B C69A C68 -158(4) . . . . ?
F49B C3B C69A O2A -21(5) . . . . ?
C11B C12B O6B Gd3B 42(13) . . . . ?
C11B C12B C13B F41B 105(6) . . . . ?
C11B C12B C13B F42B -140(6) . . . . ?
C11B C12B C13B F40B -18(8) . . . . ?
C11B C10B C9B F38B -1(9) . . . . ?
C11B C10B C9B F39B -128(6) . . . . ?
C11B C10B C9B F37B 135(6) . . . . ?
F50B C3B C69A C68 -29(6) . . . . ?
F50B C3B C69A O2A 108(4) . . . . ?
F51B C3B C69A C68 85(4) . . . . ?
F51B C3B C69A O2A -138(4) . . . . ?
C9B C10B C11B C12B 177(7) . . . . ?
C4B C5B C6A C7B -178(5) . . . . ?
C4B C5B O3B Gd3B 171(3) . . . . ?
N10A C19 C27 C34 174(5) . . . . ?
N10A C19 C27 C42 -7(5) . . . . ?
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 0.000 -0.294 0.553 3302.0 451.9 '9 C6H14'
