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#$Date: 2024-07-05 16:55:31 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292854 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/16/1571645.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_1571645
loop_
_publ_author_name
'Gisbert, Yohan'
'Simón Marqués, Pablo'
'Baccini, Caterina'
'Abid, Seifallah'
'Saffon-Merceron, Nathalie'
'Rapenne, Gwénaël'
'Kammerer, Claire'
_publ_section_title
;
 Copper-catalysed perarylation of cyclopentadiene: synthesis of
 hexaarylcyclopentadienes.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              9127
_journal_page_last               9137
_journal_paper_doi               10.1039/d4sc02458c
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C41 H29 F'
_chemical_formula_weight         540.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-13 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                94.02(3)
_cell_angle_beta                 93.18(3)
_cell_angle_gamma                103.46(3)
_cell_formula_units_Z            8
_cell_length_a                   10.256(2)
_cell_length_b                   20.262(4)
_cell_length_c                   29.739(6)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      20.874
_cell_measurement_theta_min      2.535
_cell_volume                     5979(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            40152
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_min         0.688
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.745372
_exptl_absorpt_correction_T_min  0.536688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Bruker AXS) Version 2012/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       plate
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1605
_refine_ls_number_reflns         24408
_refine_ls_number_restraints     854
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1758
_refine_ls_R_factor_gt           0.0817
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0709P)²+4.3427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.2102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13401
_reflns_number_total             24408
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02458c2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 1571637--1571645.cif.'
_cod_database_code               1571645
_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_min   0.972
_shelx_estimated_absorpt_t_max   0.991
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.0162(4) 0.20550(17) 0.60946(12) 0.0269(8) Uani 1 1 d . . . . .
C2 C -0.0351(4) 0.26778(17) 0.62642(12) 0.0283(9) Uani 1 1 d . . . . .
C3 C 0.0637(4) 0.32485(18) 0.62543(12) 0.0270(9) Uani 1 1 d . . . . .
C4 C 0.1843(4) 0.30655(18) 0.60724(13) 0.0302(9) Uani 1 1 d . . . . .
C5 C 0.1580(4) 0.23829(18) 0.59596(12) 0.0283(9) Uani 1 1 d . . . . .
C6 C -0.0712(4) 0.16814(18) 0.56726(12) 0.0277(8) Uani 1 1 d . . . . .
C7 C -0.0965(4) 0.2072(2) 0.53254(13) 0.0396(10) Uani 1 1 d . . . . .
H7 H -0.055637 0.254571 0.535038 0.047 Uiso 1 1 calc R U . . .
C8 C -0.1796(5) 0.1786(2) 0.49448(14) 0.0467(11) Uani 1 1 d . . . . .
H8 H -0.195823 0.205675 0.470943 0.056 Uiso 1 1 calc R U . A 1
C9 C -0.2385(4) 0.1096(2) 0.49160(15) 0.0456(10) Uani 0.5 1 d . U P B 1
C15 C 0.0285(6) 0.0978(2) 0.73014(16) 0.0582(12) Uani 0.5 1 d . U P C 1
H15 H 0.031433 0.074408 0.756615 0.070 Uiso 0.5 1 calc R U P C 1
C21 C -0.4052(4) 0.2421(2) 0.68973(14) 0.0381(9) Uani 0.5 1 d . U P D 1
H21 H -0.486517 0.235201 0.704455 0.046 Uiso 0.5 1 calc R U P D 1
C39 C 0.4207(4) 0.1242(2) 0.53777(14) 0.0422(10) Uani 0.5 1 d . U P E 1
H39 H 0.480318 0.099088 0.525771 0.051 Uiso 0.5 1 calc R U P E 1
F1 F -0.3182(5) 0.0827(3) 0.45566(16) 0.0556(14) Uani 0.5 1 d . U P B 1
C9' C -0.2385(4) 0.1096(2) 0.49160(15) 0.0456(10) Uani 0.25 1 d . U P B 2
H9' H -0.298608 0.089680 0.466232 0.055 Uiso 0.25 1 calc R U P B 2
C15' C 0.0285(6) 0.0978(2) 0.73014(16) 0.0582(12) Uani 0.25 1 d . U P C 2
C21' C -0.4052(4) 0.2421(2) 0.68973(14) 0.0381(9) Uani 0.25 1 d . U P D 2
H21' H -0.486517 0.235201 0.704455 0.046 Uiso 0.25 1 calc R U P D 2
C39' C 0.4207(4) 0.1242(2) 0.53777(14) 0.0422(10) Uani 0.25 1 d . U P E 2
H39' H 0.480318 0.099088 0.525771 0.051 Uiso 0.25 1 calc R U P E 2
F1' F 0.0498(15) 0.0649(6) 0.7641(4) 0.081(3) Uani 0.25 1 d . U P C 2
C9" C -0.2385(4) 0.1096(2) 0.49160(15) 0.0456(10) Uani 0.19 1 d . U P B 3
H9" H -0.298608 0.089680 0.466232 0.055 Uiso 0.19 1 calc R U P B 3
C15" C 0.0285(6) 0.0978(2) 0.73014(16) 0.0582(12) Uani 0.19 1 d . U P C 3
H15" H 0.031433 0.074408 0.756615 0.070 Uiso 0.19 1 calc R U P C 3
C21" C -0.4052(4) 0.2421(2) 0.68973(14) 0.0381(9) Uani 0.19 1 d . U P D 3
C39" C 0.4207(4) 0.1242(2) 0.53777(14) 0.0422(10) Uani 0.19 1 d . U P E 3
H39" H 0.480318 0.099088 0.525771 0.051 Uiso 0.19 1 calc R U P E 3
F1" F -0.5214(12) 0.2293(7) 0.7088(4) 0.052(3) Uani 0.19 1 d . U P D 3
C999 C -0.2385(4) 0.1096(2) 0.49160(15) 0.0456(10) Uani 0.06 1 d . U P B 4
H999 H -0.298608 0.089680 0.466232 0.055 Uiso 0.06 1 calc R U P B 4
C015 C 0.0285(6) 0.0978(2) 0.73014(16) 0.0582(12) Uani 0.06 1 d . U P C 4
H015 H 0.031433 0.074408 0.756615 0.070 Uiso 0.06 1 calc R U P C 4
C211 C -0.4052(4) 0.2421(2) 0.68973(14) 0.0381(9) Uani 0.06 1 d . U P D 4
H211 H -0.486517 0.235201 0.704455 0.046 Uiso 0.06 1 calc R U P D 4
C390 C 0.4207(4) 0.1242(2) 0.53777(14) 0.0422(10) Uani 0.06 1 d . U P E 4
F11 F 0.460(4) 0.086(2) 0.5124(14) 0.051(5) Uani 0.06 1 d . U P E 4
C10 C -0.2124(4) 0.0693(2) 0.52438(14) 0.0399(10) Uani 1 1 d . . . . .
H10 H -0.251756 0.021790 0.521310 0.048 Uiso 1 1 calc R U . B 1
C11 C -0.1277(4) 0.09870(19) 0.56219(13) 0.0328(9) Uani 1 1 d . . . . .
H11 H -0.108344 0.070836 0.584835 0.039 Uiso 1 1 calc R U . . .
C12 C 0.0208(4) 0.16461(18) 0.65117(13) 0.0313(9) Uani 1 1 d . . . . .
C13 C -0.0959(4) 0.12349(19) 0.66571(13) 0.0355(10) Uani 1 1 d . . . . .
H13 H -0.179234 0.118322 0.648608 0.043 Uiso 1 1 calc R U . . .
C14 C -0.0916(5) 0.0901(2) 0.70481(14) 0.0449(11) Uani 1 1 d . . . . .
H14 H -0.171480 0.061933 0.714101 0.054 Uiso 1 1 calc R U . C 1
C16 C 0.1441(6) 0.1393(2) 0.71730(16) 0.0585(14) Uani 1 1 d . . . . .
H16 H 0.226265 0.145541 0.735259 0.070 Uiso 1 1 calc R U . C 1
C17 C 0.1400(5) 0.1719(2) 0.67787(14) 0.0441(11) Uani 1 1 d . . . . .
H17 H 0.220525 0.199968 0.668910 0.053 Uiso 1 1 calc R U . . .
C18 C -0.1659(4) 0.26110(18) 0.64685(13) 0.0282(9) Uani 1 1 d . . . . .
C19 C -0.2873(4) 0.22679(19) 0.62379(13) 0.0339(9) Uani 1 1 d . . . . .
H19 H -0.288736 0.209990 0.593086 0.041 Uiso 1 1 calc R U . . .
C20 C -0.4065(4) 0.21690(19) 0.64529(14) 0.0369(10) Uani 1 1 d . . . . .
H20 H -0.488723 0.192854 0.629443 0.044 Uiso 1 1 calc R U . D 1
C22 C -0.2871(4) 0.2771(2) 0.71265(14) 0.0397(10) Uani 1 1 d . . . . .
H22 H -0.286803 0.294769 0.743100 0.048 Uiso 1 1 calc R U . D 1
C23 C -0.1678(4) 0.28662(19) 0.69138(13) 0.0344(9) Uani 1 1 d . . . . .
H23 H -0.086304 0.310957 0.707494 0.041 Uiso 1 1 calc R U . . .
C24 C 0.0557(4) 0.39493(18) 0.64066(13) 0.0298(9) Uani 1 1 d . . . . .
C25 C 0.1538(4) 0.43639(19) 0.67123(13) 0.0369(10) Uani 1 1 d . . . . .
H25 H 0.228504 0.420114 0.681914 0.044 Uiso 1 1 calc R U . . .
C26 C 0.1433(5) 0.5010(2) 0.68615(15) 0.0476(12) Uani 1 1 d . . . . .
H26 H 0.211229 0.528844 0.706814 0.057 Uiso 1 1 calc R U . . .
C27 C 0.0353(6) 0.5253(2) 0.67135(17) 0.0549(14) Uani 1 1 d . . . . .
H27 H 0.028050 0.569615 0.681854 0.066 Uiso 1 1 calc R U . . .
C28 C -0.0610(5) 0.4852(2) 0.64148(18) 0.0531(13) Uani 1 1 d . . . . .
H28 H -0.135435 0.501883 0.631048 0.064 Uiso 1 1 calc R U . . .
C29 C -0.0518(4) 0.4201(2) 0.62600(15) 0.0392(10) Uani 1 1 d . . . . .
H29 H -0.120113 0.392784 0.605202 0.047 Uiso 1 1 calc R U . . .
C30 C 0.3133(4) 0.35667(19) 0.60332(13) 0.0321(9) Uani 1 1 d . . . . .
C31 C 0.4295(4) 0.3503(2) 0.62792(14) 0.0362(10) Uani 1 1 d . . . . .
H31 H 0.423952 0.315774 0.648261 0.043 Uiso 1 1 calc R U . . .
C32 C 0.5518(4) 0.3937(2) 0.62280(15) 0.0451(11) Uani 1 1 d . . . . .
H32 H 0.630091 0.389392 0.639810 0.054 Uiso 1 1 calc R U . . .
C33 C 0.5605(4) 0.4435(2) 0.59287(16) 0.0484(12) Uani 1 1 d . . . . .
H33 H 0.645484 0.472104 0.588430 0.058 Uiso 1 1 calc R U . . .
C34 C 0.4469(5) 0.4518(2) 0.56954(16) 0.0475(11) Uani 1 1 d . . . . .
H34 H 0.453023 0.487156 0.549825 0.057 Uiso 1 1 calc R U . . .
C35 C 0.3224(4) 0.4084(2) 0.57479(15) 0.0414(11) Uani 1 1 d . . . . .
H35 H 0.243857 0.414355 0.558748 0.050 Uiso 1 1 calc R U . . .
C36 C 0.2467(4) 0.19894(19) 0.57455(13) 0.0301(9) Uani 1 1 d . . . . .
C37 C 0.3520(4) 0.2290(2) 0.54909(13) 0.0384(10) Uani 1 1 d . . . . .
H37 H 0.365052 0.275681 0.543869 0.046 Uiso 1 1 calc R U . . .
C38 C 0.4375(4) 0.1918(2) 0.53139(14) 0.0420(11) Uani 1 1 d . . . . .
H38 H 0.508949 0.213568 0.514567 0.050 Uiso 1 1 calc R U . E 1
C40 C 0.3160(4) 0.0930(2) 0.56183(15) 0.0394(10) Uani 1 1 d . . . . .
H40 H 0.302996 0.046031 0.566332 0.047 Uiso 1 1 calc R U . E 1
C41 C 0.2300(4) 0.12961(19) 0.57944(14) 0.0370(10) Uani 1 1 d . . . . .
H41 H 0.157245 0.106897 0.595362 0.044 Uiso 1 1 calc R U . . .
C42 C 0.4930(4) 0.29437(18) 0.37005(13) 0.0326(9) Uani 1 1 d . . . . .
C43 C 0.5391(4) 0.23081(19) 0.35312(12) 0.0315(9) Uani 1 1 d . . . . .
C44 C 0.4470(4) 0.17453(18) 0.36191(12) 0.0317(9) Uani 1 1 d . . . . .
C45 C 0.3362(4) 0.19466(19) 0.38557(12) 0.0305(9) Uani 1 1 d . . . . .
C46 C 0.3628(4) 0.26330(19) 0.39210(13) 0.0328(9) Uani 1 1 d . . . . .
C47 C 0.6017(4) 0.33660(19) 0.40521(13) 0.0330(9) Uani 1 1 d . . . . .
C48 C 0.6123(5) 0.3125(2) 0.44750(15) 0.0516(12) Uani 1 1 d . . . . .
H48 H 0.554884 0.270300 0.453095 0.062 Uiso 1 1 calc R U . . .
C49 C 0.7038(5) 0.3481(2) 0.48176(16) 0.0551(13) Uani 1 1 d . . . . .
H49 H 0.709356 0.330954 0.510550 0.066 Uiso 1 1 calc R U . F 1
C50 C 0.7856(5) 0.4083(2) 0.47311(17) 0.0496(12) Uani 0.635(7) 1 d . U P G 1
F2 F 0.8707(5) 0.4446(2) 0.50585(16) 0.0755(18) Uani 0.635(7) 1 d . U P G 1
C56 C 0.3329(6) 0.3926(3) 0.26263(17) 0.0639(14) Uani 0.635(7) 1 d . U P G 1
H56 H 0.293749 0.413346 0.239427 0.077 Uiso 0.635(7) 1 calc R U P G 1
C50' C 0.7856(5) 0.4083(2) 0.47311(17) 0.0496(12) Uani 0.365(7) 1 d . U P G 2
H50' H 0.846064 0.434428 0.496677 0.060 Uiso 0.365(7) 1 calc R U P G 2
C56' C 0.3329(6) 0.3926(3) 0.26263(17) 0.0639(14) Uani 0.365(7) 1 d . U P G 2
F2' F 0.2638(11) 0.4190(4) 0.2343(3) 0.098(4) Uani 0.365(7) 1 d . U P G 2
C51 C 0.7829(4) 0.4321(2) 0.43116(17) 0.0487(12) Uani 1 1 d . . . . .
H51 H 0.843867 0.473224 0.425513 0.058 Uiso 1 1 calc R U . G 1
C52 C 0.6902(4) 0.3959(2) 0.39662(15) 0.0388(10) Uani 1 1 d . . . . .
H52 H 0.688388 0.412151 0.367452 0.047 Uiso 1 1 calc R U . . .
C53 C 0.4467(4) 0.33195(19) 0.33114(13) 0.0344(9) Uani 1 1 d . . . . .
C54 C 0.4361(4) 0.3988(2) 0.33724(15) 0.0433(11) Uani 1 1 d . . . . .
H54 H 0.468181 0.424422 0.365257 0.052 Uiso 1 1 calc R U . . .
C55 C 0.3791(5) 0.4291(2) 0.30311(16) 0.0571(13) Uani 1 1 d . . . . .
H55 H 0.372463 0.474979 0.307924 0.068 Uiso 1 1 calc R U . G 1
C57 C 0.3425(6) 0.3259(2) 0.25514(17) 0.0617(15) Uani 1 1 d . . . . .
H57 H 0.311323 0.300791 0.226862 0.074 Uiso 1 1 calc R U . G 1
C58 C 0.3984(5) 0.2962(2) 0.28955(15) 0.0477(12) Uani 1 1 d . . . . .
H58 H 0.403983 0.250127 0.284638 0.057 Uiso 1 1 calc R U . . .
C59 C 0.6712(4) 0.23474(19) 0.33456(13) 0.0329(9) Uani 1 1 d . . . . .
C60 C 0.7225(4) 0.2826(2) 0.30439(14) 0.0423(11) Uani 1 1 d . . . . .
H60 H 0.671719 0.313787 0.295410 0.051 Uiso 1 1 calc R U . . .
C61 C 0.8474(5) 0.2849(2) 0.28738(15) 0.0483(12) Uani 1 1 d . . . . .
H61 H 0.880586 0.317312 0.266647 0.058 Uiso 1 1 calc R U . . .
C62 C 0.9229(5) 0.2407(2) 0.30037(15) 0.0497(12) Uani 1 1 d . . . . .
H62 H 1.008047 0.242703 0.288781 0.060 Uiso 1 1 calc R U . . .
C63 C 0.8747(4) 0.1936(2) 0.33024(16) 0.0482(12) Uani 1 1 d . . . . .
H63 H 0.926682 0.162984 0.339256 0.058 Uiso 1 1 calc R U . . .
C64 C 0.7502(4) 0.1906(2) 0.34724(14) 0.0419(11) Uani 1 1 d . . . . .
H64 H 0.718254 0.157876 0.367897 0.050 Uiso 1 1 calc R U . . .
C65 C 0.4527(4) 0.10261(18) 0.35102(13) 0.0310(9) Uani 1 1 d . . . . .
C66 C 0.4716(4) 0.0796(2) 0.30713(14) 0.0402(10) Uani 1 1 d . . . . .
H66 H 0.478051 0.109961 0.283962 0.048 Uiso 1 1 calc R U . . .
C67 C 0.4809(5) 0.0140(2) 0.29685(17) 0.0539(13) Uani 1 1 d . . . . .
H67 H 0.495283 -0.000564 0.266850 0.065 Uiso 1 1 calc R U . . .
C68 C 0.4696(5) -0.0309(2) 0.32993(19) 0.0587(14) Uani 1 1 d . . . . .
H68 H 0.477308 -0.076206 0.322784 0.070 Uiso 1 1 calc R U . . .
C69 C 0.4471(4) -0.0102(2) 0.37341(18) 0.0502(12) Uani 1 1 d . . . . .
H69 H 0.437500 -0.041506 0.396047 0.060 Uiso 1 1 calc R U . . .
C70 C 0.4384(4) 0.0564(2) 0.38401(15) 0.0402(10) Uani 1 1 d . . . . .
H70 H 0.422585 0.070565 0.413940 0.048 Uiso 1 1 calc R U . . .
C71 C 0.2163(4) 0.14466(18) 0.39818(13) 0.0294(9) Uani 1 1 d . . . . .
C72 C 0.1419(4) 0.09466(19) 0.36610(15) 0.0390(10) Uani 1 1 d . . . . .
H72 H 0.167204 0.092682 0.335873 0.047 Uiso 1 1 calc R U . . .
C73 C 0.0315(4) 0.0480(2) 0.37837(17) 0.0491(12) Uani 1 1 d . . . . .
H73 H -0.019691 0.014195 0.356436 0.059 Uiso 1 1 calc R U . . .
C74 C -0.0050(5) 0.0502(2) 0.42230(19) 0.0558(14) Uani 1 1 d . . . . .
H74 H -0.081130 0.018024 0.430586 0.067 Uiso 1 1 calc R U . . .
C75 C 0.0690(4) 0.0990(2) 0.45399(17) 0.0510(12) Uani 1 1 d . . . . .
H75 H 0.044801 0.100199 0.484363 0.061 Uiso 1 1 calc R U . . .
C76 C 0.1774(4) 0.1459(2) 0.44194(14) 0.0403(10) Uani 1 1 d . . . . .
H76 H 0.226955 0.179964 0.464032 0.048 Uiso 1 1 calc R U . . .
C77 C 0.2766(4) 0.30638(19) 0.41145(13) 0.0325(9) Uani 1 1 d . . . . .
C78 C 0.1405(5) 0.2912(3) 0.39822(19) 0.0648(15) Uani 1 1 d . . . . .
H78 H 0.103119 0.252090 0.377987 0.078 Uiso 1 1 calc R U . . .
C79 C 0.0572(5) 0.3315(3) 0.4138(2) 0.0801(19) Uani 1 1 d . . . . .
H79 H -0.035766 0.319990 0.404175 0.096 Uiso 1 1 calc R U . . .
C80 C 0.1097(5) 0.3881(2) 0.44300(18) 0.0576(13) Uani 1 1 d . . . . .
H80 H 0.053392 0.416090 0.453667 0.069 Uiso 1 1 calc R U . . .
C81 C 0.2431(5) 0.4039(2) 0.45662(15) 0.0476(11) Uani 1 1 d . . . . .
H81 H 0.279645 0.443232 0.476756 0.057 Uiso 1 1 calc R U . . .
C82 C 0.3264(4) 0.3632(2) 0.44136(15) 0.0434(11) Uani 1 1 d . . . . .
H82 H 0.418858 0.374582 0.451665 0.052 Uiso 1 1 calc R U . . .
C83 C 0.3289(4) 0.15967(18) 0.11455(13) 0.0297(9) Uani 1 1 d . . . . .
C84 C 0.4755(4) 0.18971(19) 0.13311(12) 0.0293(9) Uani 1 1 d . . . . .
C85 C 0.5046(4) 0.25773(19) 0.13172(12) 0.0310(9) Uani 1 1 d . . . . .
C86 C 0.3867(4) 0.27830(19) 0.11217(13) 0.0325(9) Uani 1 1 d . . . . .
C87 C 0.2844(4) 0.22279(19) 0.10023(13) 0.0302(9) Uani 1 1 d . . . . .
C88 C 0.3276(4) 0.11015(19) 0.07256(12) 0.0291(9) Uani 1 1 d . . . . .
C89 C 0.4054(4) 0.1355(2) 0.03737(14) 0.0408(10) Uani 1 1 d . . . . .
H89 H 0.450508 0.182294 0.039210 0.049 Uiso 1 1 calc R U . . .
C90 C 0.4172(5) 0.0928(3) -0.00010(14) 0.0490(12) Uani 1 1 d . . . . .
H90 H 0.470881 0.110140 -0.023614 0.059 Uiso 1 1 calc R U . H 1
C91 C 0.3508(5) 0.0259(3) -0.00275(15) 0.0480(12) Uani 0.52 1 d . U P I 1
F3 F 0.3604(5) -0.0109(3) -0.04007(15) 0.0580(14) Uani 0.52 1 d . U P I 1
C97 C 0.1294(5) 0.0760(3) 0.23021(15) 0.0546(13) Uani 0.52 1 d . U P J 1
H97 H 0.086864 0.058147 0.255800 0.066 Uiso 0.52 1 calc R U P J 1
C121 C -0.1035(4) 0.2112(2) 0.03367(15) 0.0457(11) Uani 0.52 1 d . U P K 1
H121 H -0.190541 0.209099 0.020032 0.055 Uiso 0.52 1 calc R U P K 1
C103 C 0.7215(5) 0.0687(2) 0.19134(17) 0.0514(12) Uani 0.52 1 d . U P L 1
H103 H 0.775517 0.041972 0.204635 0.062 Uiso 0.52 1 calc R U P L 1
C109 C 0.8876(5) 0.3880(3) 0.17673(18) 0.0592(14) Uani 0.52 1 d . U P M 1
H109 H 0.972821 0.416670 0.186896 0.071 Uiso 0.52 1 calc R U P M 1
C91' C 0.3508(5) 0.0259(3) -0.00275(15) 0.0480(12) Uani 0.22 1 d . U P I 2
H91' H 0.360561 -0.003374 -0.028058 0.058 Uiso 0.22 1 calc R U P I 2
C97' C 0.1294(5) 0.0760(3) 0.23021(15) 0.0546(13) Uani 0.22 1 d . U P J 2
F3' F 0.0470(17) 0.0582(9) 0.2616(5) 0.097(5) Uani 0.22 1 d . U P J 2
C221 C -0.1035(4) 0.2112(2) 0.03367(15) 0.0457(11) Uani 0.22 1 d . U P K 2
H221 H -0.190541 0.209099 0.020032 0.055 Uiso 0.22 1 calc R U P K 2
C203 C 0.7215(5) 0.0687(2) 0.19134(17) 0.0514(12) Uani 0.22 1 d . U P L 2
H203 H 0.775517 0.041972 0.204635 0.062 Uiso 0.22 1 calc R U P L 2
C209 C 0.8876(5) 0.3880(3) 0.17673(18) 0.0592(14) Uani 0.22 1 d . U P M 2
H209 H 0.972821 0.416670 0.186896 0.071 Uiso 0.22 1 calc R U P M 2
C91" C 0.3508(5) 0.0259(3) -0.00275(15) 0.0480(12) Uani 0.1 1 d . U P I 3
H91" H 0.360561 -0.003374 -0.028058 0.058 Uiso 0.1 1 calc R U P I 3
C97" C 0.1294(5) 0.0760(3) 0.23021(15) 0.0546(13) Uani 0.1 1 d . U P J 3
H97" H 0.086864 0.058147 0.255800 0.066 Uiso 0.1 1 calc R U P J 3
C321 C -0.1035(4) 0.2112(2) 0.03367(15) 0.0457(11) Uani 0.1 1 d . U P K 3
F3" F -0.224(2) 0.2058(11) 0.0140(7) 0.046(6) Uani 0.1 1 d . U P K 3
C303 C 0.7215(5) 0.0687(2) 0.19134(17) 0.0514(12) Uani 0.1 1 d . U P L 3
H303 H 0.775517 0.041972 0.204635 0.062 Uiso 0.1 1 calc R U P L 3
C309 C 0.8876(5) 0.3880(3) 0.17673(18) 0.0592(14) Uani 0.1 1 d . U P M 3
H309 H 0.972821 0.416670 0.186896 0.071 Uiso 0.1 1 calc R U P M 3
C910 C 0.3508(5) 0.0259(3) -0.00275(15) 0.0480(12) Uani 0.1 1 d . U P I 4
H910 H 0.360561 -0.003374 -0.028058 0.058 Uiso 0.1 1 calc R U P I 4
C970 C 0.1294(5) 0.0760(3) 0.23021(15) 0.0546(13) Uani 0.1 1 d . U P J 4
H970 H 0.086864 0.058147 0.255800 0.066 Uiso 0.1 1 calc R U P J 4
C421 C -0.1035(4) 0.2112(2) 0.03367(15) 0.0457(11) Uani 0.1 1 d . U P K 4
H421 H -0.190541 0.209099 0.020032 0.055 Uiso 0.1 1 calc R U P K 4
C403 C 0.7215(5) 0.0687(2) 0.19134(17) 0.0514(12) Uani 0.1 1 d . U P L 4
F33 F 0.790(3) 0.0279(16) 0.2133(11) 0.082(8) Uani 0.1 1 d . U P L 4
C409 C 0.8876(5) 0.3880(3) 0.17673(18) 0.0592(14) Uani 0.1 1 d . U P M 4
H409 H 0.972821 0.416670 0.186896 0.071 Uiso 0.1 1 calc R U P M 4
C911 C 0.3508(5) 0.0259(3) -0.00275(15) 0.0480(12) Uani 0.06 1 d . U P I 5
H911 H 0.360561 -0.003374 -0.028058 0.058 Uiso 0.06 1 calc R U P I 5
C971 C 0.1294(5) 0.0760(3) 0.23021(15) 0.0546(13) Uani 0.06 1 d . U P J 5
H971 H 0.086864 0.058147 0.255800 0.066 Uiso 0.06 1 calc R U P J 5
C521 C -0.1035(4) 0.2112(2) 0.03367(15) 0.0457(11) Uani 0.06 1 d . U P K 5
H521 H -0.190541 0.209099 0.020032 0.055 Uiso 0.06 1 calc R U P K 5
C503 C 0.7215(5) 0.0687(2) 0.19134(17) 0.0514(12) Uani 0.06 1 d . U P L 5
H503 H 0.775517 0.041972 0.204635 0.062 Uiso 0.06 1 calc R U P L 5
C509 C 0.8876(5) 0.3880(3) 0.17673(18) 0.0592(14) Uani 0.06 1 d . U P M 5
F333 F 1.014(5) 0.411(2) 0.1917(16) 0.077(11) Uani 0.06 1 d . U P M 5
C92 C 0.2705(4) -0.0001(2) 0.03009(14) 0.0429(11) Uani 1 1 d . . . . .
H92 H 0.223861 -0.046705 0.027272 0.052 Uiso 1 1 calc R U . I 1
C93 C 0.2574(4) 0.04241(19) 0.06783(13) 0.0326(9) Uani 1 1 d . . . . .
H93 H 0.200059 0.024778 0.090384 0.039 Uiso 1 1 calc R U . . .
C94 C 0.2549(4) 0.12895(19) 0.15464(13) 0.0326(9) Uani 1 1 d . . . . .
C95 C 0.2753(4) 0.0691(2) 0.17099(13) 0.0390(10) Uani 1 1 d . . . . .
H95 H 0.334239 0.045975 0.156538 0.047 Uiso 1 1 calc R U . . .
C96 C 0.2108(4) 0.0423(2) 0.20827(14) 0.0469(11) Uani 1 1 d . . . . .
H96 H 0.223894 0.000683 0.218263 0.056 Uiso 1 1 calc R U . J 1
C98 C 0.1081(5) 0.1360(3) 0.21548(16) 0.0584(14) Uani 1 1 d . . . . .
H98 H 0.050906 0.159337 0.230764 0.070 Uiso 1 1 calc R U . J 1
C99 C 0.1713(4) 0.1623(2) 0.17796(15) 0.0452(11) Uani 1 1 d . . . . .
H99 H 0.157043 0.203840 0.168119 0.054 Uiso 1 1 calc R U . . .
C100 C 0.5623(4) 0.14790(19) 0.15220(13) 0.0308(9) Uani 1 1 d . . . . .
C101 C 0.5935(4) 0.0933(2) 0.12730(14) 0.0406(10) Uani 1 1 d . . . . .
H101 H 0.560135 0.082617 0.096562 0.049 Uiso 1 1 calc R U . . .
C102 C 0.6722(4) 0.0546(2) 0.14671(16) 0.0487(12) Uani 1 1 d . . . . .
H102 H 0.692639 0.017827 0.129137 0.058 Uiso 1 1 calc R U . L 1
C104 C 0.6909(5) 0.1222(2) 0.21623(15) 0.0494(12) Uani 1 1 d . . . . .
H104 H 0.724443 0.132532 0.246965 0.059 Uiso 1 1 calc R U . L 1
C105 C 0.6128(4) 0.1609(2) 0.19726(14) 0.0417(11) Uani 1 1 d . . . . .
H105 H 0.592538 0.197320 0.215225 0.050 Uiso 1 1 calc R U . . .
C106 C 0.6369(4) 0.3045(2) 0.14688(13) 0.0345(10) Uani 1 1 d . . . . .
C107 C 0.6461(4) 0.3628(2) 0.17565(13) 0.0401(10) Uani 1 1 d . . . . .
H107 H 0.566702 0.374448 0.185070 0.048 Uiso 1 1 calc R U . . .
C108 C 0.7720(5) 0.4042(2) 0.19070(15) 0.0506(12) Uani 1 1 d . . . . .
H108 H 0.778034 0.443669 0.210645 0.061 Uiso 1 1 calc R U . M 1
C110 C 0.8805(5) 0.3303(3) 0.14804(18) 0.0590(14) Uani 1 1 d . . . . .
H110 H 0.960137 0.318796 0.138760 0.071 Uiso 1 1 calc R U . M 1
C111 C 0.7543(4) 0.2891(2) 0.13292(15) 0.0444(11) Uani 1 1 d . . . . .
H111 H 0.748702 0.249959 0.112728 0.053 Uiso 1 1 calc R U . . .
C112 C 0.3827(4) 0.35019(19) 0.10659(13) 0.0346(9) Uani 1 1 d . . . . .
C113 C 0.4693(4) 0.3893(2) 0.07864(15) 0.0433(11) Uani 1 1 d . . . . .
H113 H 0.535211 0.370852 0.064413 0.052 Uiso 1 1 calc R U . . .
C114 C 0.4594(5) 0.4550(2) 0.07163(16) 0.0555(13) Uani 1 1 d . . . . .
H114 H 0.517555 0.481247 0.052312 0.067 Uiso 1 1 calc R U . . .
C115 C 0.3641(6) 0.4821(2) 0.09296(18) 0.0590(14) Uani 1 1 d . . . . .
H115 H 0.357218 0.527093 0.088103 0.071 Uiso 1 1 calc R U . . .
C116 C 0.2803(5) 0.4448(2) 0.12083(17) 0.0546(13) Uani 1 1 d . . . . .
H116 H 0.215265 0.463678 0.135184 0.066 Uiso 1 1 calc R U . . .
C117 C 0.2901(4) 0.3791(2) 0.12822(14) 0.0419(11) Uani 1 1 d . . . . .
H117 H 0.233012 0.353755 0.148225 0.050 Uiso 1 1 calc R U . . .
C118 C 0.1520(4) 0.21919(19) 0.07612(13) 0.0332(9) Uani 1 1 d . . . . .
C119 C 0.1274(4) 0.2699(2) 0.05012(13) 0.0374(10) Uani 1 1 d . . . . .
H119 H 0.199116 0.307903 0.046417 0.045 Uiso 1 1 calc R U . . .
C120 C 0.0012(4) 0.2669(2) 0.02938(14) 0.0440(11) Uani 1 1 d . . . . .
H120 H -0.013163 0.302902 0.012359 0.053 Uiso 1 1 calc R U . K 1
C122 C -0.0815(4) 0.1592(2) 0.05750(15) 0.0436(11) Uani 1 1 d . . . . .
H122 H -0.152909 0.120575 0.059915 0.052 Uiso 1 1 calc R U . K 1
C123 C 0.0448(4) 0.1625(2) 0.07829(14) 0.0399(10) Uani 1 1 d . . . . .
H123 H 0.058815 0.125524 0.094323 0.048 Uiso 1 1 calc R U . . .
C124 C 0.8331(4) 0.65176(19) 0.12961(13) 0.0343(9) Uani 1 1 d . . . . .
C125 C 0.9784(4) 0.68470(19) 0.14822(12) 0.0321(9) Uani 1 1 d . . . . .
C126 C 1.0105(4) 0.75078(19) 0.13871(12) 0.0322(9) Uani 1 1 d . . . . .
C127 C 0.8930(4) 0.76685(19) 0.11457(13) 0.0339(9) Uani 1 1 d . . . . .
C128 C 0.7882(4) 0.7112(2) 0.10862(13) 0.0348(9) Uani 1 1 d . . . . .
C129 C 0.8400(4) 0.5932(2) 0.09440(14) 0.0362(10) Uani 1 1 d . . . . .
C130 C 0.8446(5) 0.6041(2) 0.04870(15) 0.0480(12) Uani 1 1 d . . . . .
H130 H 0.843865 0.648014 0.039567 0.058 Uiso 1 1 calc R U . . .
C131 C 0.8501(5) 0.5528(3) 0.01647(16) 0.0538(13) Uani 1 1 d . . . . .
H131 H 0.851780 0.561096 -0.014573 0.065 Uiso 1 1 calc R U . N 1
C132 C 0.8531(5) 0.4900(3) 0.02966(18) 0.0554(12) Uani 0.54 1 d . U P O 1
F4 F 0.8491(6) 0.4364(3) 0.0000(2) 0.0882(18) Uani 0.54 1 d . U P O 1
C138 C 0.5910(5) 0.5996(3) 0.24263(16) 0.0501(11) Uani 0.54 1 d . U P P 1
H138 H 0.540639 0.588257 0.268016 0.060 Uiso 0.54 1 calc R U P P 1
C162 C 0.3941(5) 0.7052(3) 0.0531(2) 0.0718(14) Uani 0.54 1 d . U P Q 1
H162 H 0.307830 0.705139 0.039676 0.086 Uiso 0.54 1 calc R U P Q 1
C232 C 0.8531(5) 0.4900(3) 0.02966(18) 0.0554(12) Uani 0.25 1 d . U P O 2
H232 H 0.854011 0.454113 0.007412 0.067 Uiso 0.25 1 calc R U P O 2
C238 C 0.5910(5) 0.5996(3) 0.24263(16) 0.0501(11) Uani 0.25 1 d . U P P 2
F4' F 0.5223(12) 0.5847(6) 0.2753(4) 0.070(3) Uani 0.25 1 d . U P P 2
C262 C 0.3941(5) 0.7052(3) 0.0531(2) 0.0718(14) Uani 0.25 1 d . U P Q 2
H262 H 0.307830 0.705139 0.039676 0.086 Uiso 0.25 1 calc R U P Q 2
C332 C 0.8531(5) 0.4900(3) 0.02966(18) 0.0554(12) Uani 0.21 1 d . U P O 3
H332 H 0.854011 0.454113 0.007412 0.067 Uiso 0.21 1 calc R U P O 3
C338 C 0.5910(5) 0.5996(3) 0.24263(16) 0.0501(11) Uani 0.21 1 d . U P P 3
H338 H 0.540639 0.588257 0.268016 0.060 Uiso 0.21 1 calc R U P P 3
C362 C 0.3941(5) 0.7052(3) 0.0531(2) 0.0718(14) Uani 0.21 1 d . U P Q 3
F4" F 0.2726(14) 0.7056(8) 0.0369(6) 0.091(4) Uani 0.21 1 d . U P Q 3
C133 C 0.8547(4) 0.4776(2) 0.07437(16) 0.0489(12) Uani 1 1 d . . . . .
H133 H 0.859431 0.434025 0.083151 0.059 Uiso 1 1 calc R U . O 1
C134 C 0.8494(4) 0.5293(2) 0.10647(15) 0.0424(11) Uani 1 1 d . . . . .
H134 H 0.852149 0.520985 0.137515 0.051 Uiso 1 1 calc R U . . .
C135 C 0.7421(4) 0.6313(2) 0.16870(13) 0.0344(9) Uani 1 1 d . . . . .
C136 C 0.6483(4) 0.5702(2) 0.16848(14) 0.0377(10) Uani 1 1 d . . . . .
H136 H 0.634077 0.538643 0.142475 0.045 Uiso 1 1 calc R U . . .
C137 C 0.5747(4) 0.5540(2) 0.20546(15) 0.0453(11) Uani 1 1 d . . . . .
H137 H 0.512557 0.511040 0.205010 0.054 Uiso 1 1 calc R U . P 1
C139 C 0.6800(5) 0.6618(3) 0.24332(16) 0.0521(12) Uani 1 1 d . . . . .
H139 H 0.690270 0.693801 0.268939 0.063 Uiso 1 1 calc R U . P 1
C140 C 0.7544(5) 0.6776(2) 0.20688(15) 0.0473(11) Uani 1 1 d . . . . .
H140 H 0.815430 0.720883 0.207564 0.057 Uiso 1 1 calc R U . . .
C141 C 1.0671(4) 0.64609(19) 0.16948(13) 0.0338(9) Uani 1 1 d . . . . .
C142 C 1.0255(4) 0.6039(2) 0.20445(14) 0.0388(10) Uani 1 1 d . . . . .
H142 H 0.938888 0.600505 0.215200 0.047 Uiso 1 1 calc R U . . .
C143 C 1.1112(5) 0.5676(2) 0.22312(15) 0.0445(11) Uani 1 1 d . . . . .
H143 H 1.082118 0.539045 0.246429 0.053 Uiso 1 1 calc R U . . .
C144 C 1.2378(5) 0.5722(2) 0.20836(15) 0.0463(11) Uani 1 1 d . . . . .
H144 H 1.295795 0.547283 0.221482 0.056 Uiso 1 1 calc R U . . .
C145 C 1.2797(5) 0.6139(2) 0.17389(15) 0.0477(11) Uani 1 1 d . . . . .
H145 H 1.366709 0.617283 0.163424 0.057 Uiso 1 1 calc R U . . .
C146 C 1.1952(4) 0.6503(2) 0.15493(14) 0.0400(10) Uani 1 1 d . . . . .
H146 H 1.225118 0.678551 0.131587 0.048 Uiso 1 1 calc R U . . .
C147 C 1.1388(4) 0.80186(19) 0.15077(13) 0.0347(9) Uani 1 1 d . . . . .
C148 C 1.1955(4) 0.8111(2) 0.19477(15) 0.0434(11) Uani 1 1 d . . . . .
H148 H 1.152239 0.784205 0.217036 0.052 Uiso 1 1 calc R U . . .
C149 C 1.3141(5) 0.8588(2) 0.20655(17) 0.0519(13) Uani 1 1 d . . . . .
H149 H 1.352352 0.864173 0.236811 0.062 Uiso 1 1 calc R U . . .
C150 C 1.3781(5) 0.8989(2) 0.17492(18) 0.0559(13) Uani 1 1 d . . . . .
H150 H 1.460340 0.931408 0.183166 0.067 Uiso 1 1 calc R U . . .
C151 C 1.3216(5) 0.8912(2) 0.13147(17) 0.0480(12) Uani 1 1 d . . . . .
H151 H 1.363965 0.919171 0.109584 0.058 Uiso 1 1 calc R U . . .
C152 C 1.2035(4) 0.8430(2) 0.11935(15) 0.0407(10) Uani 1 1 d . . . . .
H152 H 1.165796 0.837889 0.089035 0.049 Uiso 1 1 calc R U . . .
C153 C 0.8971(4) 0.83609(19) 0.10004(13) 0.0325(9) Uani 1 1 d . . . . .
C154 C 0.9218(4) 0.8923(2) 0.13149(14) 0.0424(11) Uani 1 1 d . . . . .
H154 H 0.931385 0.886135 0.162766 0.051 Uiso 1 1 calc R U . . .
C155 C 0.9327(4) 0.9568(2) 0.11808(17) 0.0487(12) Uani 1 1 d . . . . .
H155 H 0.948543 0.994786 0.139984 0.058 Uiso 1 1 calc R U . . .
C156 C 0.9204(4) 0.9662(2) 0.07236(17) 0.0465(12) Uani 1 1 d . . . . .
H156 H 0.927560 1.010578 0.062796 0.056 Uiso 1 1 calc R U . . .
C157 C 0.8977(4) 0.9108(2) 0.04108(15) 0.0428(11) Uani 1 1 d . . . . .
H157 H 0.891191 0.917297 0.009779 0.051 Uiso 1 1 calc R U . . .
C158 C 0.8843(4) 0.8462(2) 0.05453(14) 0.0379(10) Uani 1 1 d . . . . .
H158 H 0.866186 0.808277 0.032529 0.045 Uiso 1 1 calc R U . . .
C159 C 0.6504(4) 0.7075(2) 0.08981(14) 0.0361(10) Uani 1 1 d . . . . .
C160 C 0.5926(5) 0.7613(3) 0.0977(2) 0.0772(18) Uani 1 1 d . . . . .
H160 H 0.641518 0.800564 0.115959 0.093 Uiso 1 1 calc R U . . .
C161 C 0.4643(6) 0.7597(3) 0.0796(3) 0.104(3) Uani 1 1 d . . . . .
H161 H 0.425731 0.797294 0.086071 0.124 Uiso 1 1 calc R U . Q 1
C163 C 0.4461(5) 0.6507(3) 0.04560(17) 0.0632(14) Uani 1 1 d . . . . .
H163 H 0.395998 0.611689 0.027383 0.076 Uiso 1 1 calc R U . Q 1
C164 C 0.5728(5) 0.6517(3) 0.06448(17) 0.0564(13) Uani 1 1 d . . . . .
H164 H 0.607291 0.612283 0.059739 0.068 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0171 0.0103 '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
C5 C1 C2 102.6(3) . . ?
C5 C1 C6 109.4(3) . . ?
C2 C1 C6 110.2(3) . . ?
C5 C1 C12 111.9(3) . . ?
C2 C1 C12 104.7(3) . . ?
C6 C1 C12 116.9(3) . . ?
C3 C2 C18 127.7(3) . . ?
C3 C2 C1 109.3(3) . . ?
C18 C2 C1 122.4(3) . . ?
C2 C3 C24 125.9(3) . . ?
C2 C3 C4 109.4(3) . . ?
C24 C3 C4 124.7(3) . . ?
C5 C4 C30 126.4(4) . . ?
C5 C4 C3 109.9(3) . . ?
C30 C4 C3 123.7(3) . . ?
C4 C5 C36 128.0(3) . . ?
C4 C5 C1 108.6(3) . . ?
C36 C5 C1 123.4(3) . . ?
C11 C6 C7 118.3(4) . . ?
C11 C6 C1 124.1(3) . . ?
C7 C6 C1 117.6(3) . . ?
C8 C7 C6 121.6(4) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C999 C8 C7 118.3(4) . . ?
C9" C8 C7 118.3(4) . . ?
C9 C8 C7 118.3(4) . . ?
C9' C8 C7 118.3(4) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
F1 C9 C10 120.1(5) . . ?
F1 C9 C8 118.2(5) . . ?
C10 C9 C8 121.6(4) . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C38 C39 C40 119.0(4) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C10 C9' C8 121.6(4) . . ?
C10 C9' H9' 119.2 . . ?
C8 C9' H9' 119.2 . . ?
F1' C15' C16 112.8(8) . . ?
F1' C15' C14 126.5(8) . . ?
C16 C15' C14 120.3(4) . . ?
C22 C21' C20 120.3(4) . . ?
C22 C21' H21' 119.8 . . ?
C20 C21' H21' 119.8 . . ?
C38 C39' C40 119.0(4) . . ?
C38 C39' H39' 120.5 . . ?
C40 C39' H39' 120.5 . . ?
C10 C9" C8 121.6(4) . . ?
C10 C9" H9" 119.2 . . ?
C8 C9" H9" 119.2 . . ?
C16 C15" C14 120.3(4) . . ?
C16 C15" H15" 119.8 . . ?
C14 C15" H15" 119.8 . . ?
F1" C21" C22 122.6(7) . . ?
F1" C21" C20 117.1(7) . . ?
C22 C21" C20 120.3(4) . . ?
C38 C39" C40 119.0(4) . . ?
C38 C39" H39" 120.5 . . ?
C40 C39" H39" 120.5 . . ?
C10 C999 C8 121.6(4) . . ?
C10 C999 H999 119.2 . . ?
C8 C999 H999 119.2 . . ?
C16 C015 C14 120.3(4) . . ?
C16 C015 H015 119.8 . . ?
C14 C015 H015 119.8 . . ?
C22 C211 C20 120.3(4) . . ?
C22 C211 H211 119.8 . . ?
C20 C211 H211 119.8 . . ?
F11 C390 C38 122(2) . . ?
F11 C390 C40 114(2) . . ?
C38 C390 C40 119.0(4) . . ?
C999 C10 C11 119.3(4) . . ?
C9 C10 C11 119.3(4) . . ?
C9' C10 C11 119.3(4) . . ?
C9" C10 C11 119.3(4) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C6 C11 C10 120.8(4) . . ?
C6 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C17 C12 C13 117.5(4) . . ?
C17 C12 C1 120.8(3) . . ?
C13 C12 C1 121.5(4) . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C015 C14 C13 120.0(4) . . ?
C15 C14 C13 120.0(4) . . ?
C15' C14 C13 120.0(4) . . ?
C15" C14 C13 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C015 C16 C17 119.6(5) . . ?
C15 C16 C17 119.6(5) . . ?
C15' C16 C17 119.6(5) . . ?
C15" C16 C17 119.6(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C12 121.6(4) . . ?
C16 C17 H17 119.2 . . ?
C12 C17 H17 119.2 . . ?
C23 C18 C19 118.2(4) . . ?
C23 C18 C2 119.3(3) . . ?
C19 C18 C2 122.3(3) . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C211 C20 C19 119.8(4) . . ?
C21 C20 C19 119.8(4) . . ?
C21' C20 C19 119.8(4) . . ?
C21" C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C211 C22 C23 120.0(4) . . ?
C21 C22 C23 120.0(4) . . ?
C21' C22 C23 120.0(4) . . ?
C21" C22 C23 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 121.0(4) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
C29 C24 C25 118.2(4) . . ?
C29 C24 C3 120.7(3) . . ?
C25 C24 C3 121.1(4) . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 119.2(4) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C29 121.0(5) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C24 C29 C28 120.5(4) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C35 C30 C31 119.1(4) . . ?
C35 C30 C4 121.5(4) . . ?
C31 C30 C4 119.4(4) . . ?
C32 C31 C30 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.0(4) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 120.1(4) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C41 C36 C37 116.4(4) . . ?
C41 C36 C5 121.2(3) . . ?
C37 C36 C5 122.4(3) . . ?
C38 C37 C36 121.2(4) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C390 C38 C37 121.0(4) . . ?
C39 C38 C37 121.0(4) . . ?
C39' C38 C37 121.0(4) . . ?
C39" C38 C37 121.0(4) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C390 C40 C41 120.4(4) . . ?
C39 C40 C41 120.4(4) . . ?
C39' C40 C41 120.4(4) . . ?
C39" C40 C41 120.4(4) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C36 121.9(4) . . ?
C40 C41 H41 119.0 . . ?
C36 C41 H41 119.0 . . ?
C43 C42 C47 108.1(3) . . ?
C43 C42 C46 102.2(3) . . ?
C47 C42 C46 111.5(3) . . ?
C43 C42 C53 112.6(3) . . ?
C47 C42 C53 117.0(3) . . ?
C46 C42 C53 104.5(3) . . ?
C44 C43 C59 128.0(4) . . ?
C44 C43 C42 109.2(3) . . ?
C59 C43 C42 122.5(3) . . ?
C43 C44 C65 126.7(4) . . ?
C43 C44 C45 109.8(3) . . ?
C65 C44 C45 123.5(3) . . ?
C46 C45 C71 127.7(4) . . ?
C46 C45 C44 109.2(3) . . ?
C71 C45 C44 123.1(3) . . ?
C45 C46 C77 128.3(4) . . ?
C45 C46 C42 109.4(3) . . ?
C77 C46 C42 121.8(3) . . ?
C52 C47 C48 118.5(4) . . ?
C52 C47 C42 123.6(4) . . ?
C48 C47 C42 117.9(3) . . ?
C49 C48 C47 122.1(4) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C50' C49 C48 118.2(4) . . ?
C50 C49 C48 118.2(4) . . ?
C50 C49 H49 120.9 . . ?
C48 C49 H49 120.9 . . ?
F2 C50 C49 119.4(5) . . ?
F2 C50 C51 119.2(5) . . ?
C49 C50 C51 121.5(4) . . ?
C55 C56 C57 120.7(4) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C49 C50' C51 121.5(4) . . ?
C49 C50' H50' 119.3 . . ?
C51 C50' H50' 119.3 . . ?
F2' C56' C55 117.8(6) . . ?
F2' C56' C57 120.8(6) . . ?
C55 C56' C57 120.7(4) . . ?
C50' C51 C52 120.0(4) . . ?
C50 C51 C52 120.0(4) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C47 C52 C51 119.5(4) . . ?
C47 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C54 C53 C58 117.5(4) . . ?
C54 C53 C42 122.3(4) . . ?
C58 C53 C42 119.8(3) . . ?
C53 C54 C55 121.3(4) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C56' C55 C54 119.8(4) . . ?
C56 C55 C54 119.8(4) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C56' C57 C58 118.9(4) . . ?
C56 C57 C58 118.9(4) . . ?
C56 C57 H57 120.6 . . ?
C58 C57 H57 120.6 . . ?
C57 C58 C53 121.9(4) . . ?
C57 C58 H58 119.1 . . ?
C53 C58 H58 119.1 . . ?
C64 C59 C60 117.6(4) . . ?
C64 C59 C43 120.4(4) . . ?
C60 C59 C43 121.9(4) . . ?
C61 C60 C59 120.6(4) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C62 C61 C60 120.5(4) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C61 C62 C63 119.8(4) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C62 C63 C64 120.2(4) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C63 C64 C59 121.3(4) . . ?
C63 C64 H64 119.4 . . ?
C59 C64 H64 119.4 . . ?
C70 C65 C66 118.3(4) . . ?
C70 C65 C44 121.2(4) . . ?
C66 C65 C44 120.4(3) . . ?
C67 C66 C65 121.1(4) . . ?
C67 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C66 C67 C68 120.1(5) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C67 C68 C69 120.2(4) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C68 C69 C70 119.8(4) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C69 C70 C65 120.4(4) . . ?
C69 C70 H70 119.8 . . ?
C65 C70 H70 119.8 . . ?
C76 C71 C72 118.7(4) . . ?
C76 C71 C45 120.9(3) . . ?
C72 C71 C45 120.4(4) . . ?
C73 C72 C71 119.8(4) . . ?
C73 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C74 C73 C72 120.4(4) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C75 C74 C73 119.8(4) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
C76 C75 C74 120.1(5) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
C75 C76 C71 121.2(4) . . ?
C75 C76 H76 119.4 . . ?
C71 C76 H76 119.4 . . ?
C82 C77 C78 117.2(4) . . ?
C82 C77 C46 123.1(4) . . ?
C78 C77 C46 119.7(4) . . ?
C77 C78 C79 121.8(5) . . ?
C77 C78 H78 119.1 . . ?
C79 C78 H78 119.1 . . ?
C80 C79 C78 119.8(5) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C81 C80 C79 119.5(5) . . ?
C81 C80 H80 120.2 . . ?
C79 C80 H80 120.2 . . ?
C80 C81 C82 120.7(4) . . ?
C80 C81 H81 119.6 . . ?
C82 C81 H81 119.6 . . ?
C77 C82 C81 121.0(4) . . ?
C77 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C87 C83 C84 102.4(3) . . ?
C87 C83 C94 112.7(3) . . ?
C84 C83 C94 105.7(3) . . ?
C87 C83 C88 109.7(3) . . ?
C84 C83 C88 109.0(3) . . ?
C94 C83 C88 116.4(3) . . ?
C85 C84 C100 127.6(3) . . ?
C85 C84 C83 109.3(3) . . ?
C100 C84 C83 122.9(3) . . ?
C84 C85 C86 109.5(3) . . ?
C84 C85 C106 124.9(4) . . ?
C86 C85 C106 125.6(3) . . ?
C87 C86 C85 110.5(3) . . ?
C87 C86 C112 125.7(4) . . ?
C85 C86 C112 123.8(3) . . ?
C86 C87 C118 128.7(4) . . ?
C86 C87 C83 108.2(3) . . ?
C118 C87 C83 123.0(3) . . ?
C93 C88 C89 118.2(4) . . ?
C93 C88 C83 124.4(3) . . ?
C89 C88 C83 117.3(3) . . ?
C90 C89 C88 120.8(4) . . ?
C90 C89 H89 119.6 . . ?
C88 C89 H89 119.6 . . ?
C911 C90 C89 119.3(4) . . ?
C910 C90 C89 119.3(4) . . ?
C91 C90 C89 119.3(4) . . ?
C91' C90 C89 119.3(4) . . ?
C91" C90 C89 119.3(4) . . ?
C91 C90 H90 120.4 . . ?
C89 C90 H90 120.4 . . ?
F3 C91 C90 116.3(5) . . ?
F3 C91 C92 121.8(5) . . ?
C90 C91 C92 121.7(4) . . ?
C96 C97 C98 120.4(4) . . ?
C96 C97 H97 119.8 . . ?
C98 C97 H97 119.8 . . ?
C122 C121 C120 119.8(4) . . ?
C122 C121 H121 120.1 . . ?
C120 C121 H121 120.1 . . ?
C104 C103 C102 118.8(4) . . ?
C104 C103 H103 120.6 . . ?
C102 C103 H103 120.6 . . ?
C108 C109 C110 120.5(4) . . ?
C108 C109 H109 119.7 . . ?
C110 C109 H109 119.7 . . ?
C90 C91' C92 121.7(4) . . ?
C90 C91' H91' 119.2 . . ?
C92 C91' H91' 119.2 . . ?
F3' C97' C96 131.4(9) . . ?
F3' C97' C98 107.6(9) . . ?
C96 C97' C98 120.4(4) . . ?
C122 C221 C120 119.8(4) . . ?
C122 C221 H221 120.1 . . ?
C120 C221 H221 120.1 . . ?
C104 C203 C102 118.8(4) . . ?
C104 C203 H203 120.6 . . ?
C102 C203 H203 120.6 . . ?
C108 C209 C110 120.5(4) . . ?
C108 C209 H209 119.7 . . ?
C110 C209 H209 119.7 . . ?
C90 C91" C92 121.7(4) . . ?
C90 C91" H91" 119.2 . . ?
C92 C91" H91" 119.2 . . ?
C96 C97" C98 120.4(4) . . ?
C96 C97" H97" 119.8 . . ?
C98 C97" H97" 119.8 . . ?
F3" C321 C122 118.6(10) . . ?
F3" C321 C120 121.6(10) . . ?
C122 C321 C120 119.8(4) . . ?
C104 C303 C102 118.8(4) . . ?
C104 C303 H303 120.6 . . ?
C102 C303 H303 120.6 . . ?
C108 C309 C110 120.5(4) . . ?
C108 C309 H309 119.7 . . ?
C110 C309 H309 119.7 . . ?
C90 C910 C92 121.7(4) . . ?
C90 C910 H910 119.2 . . ?
C92 C910 H910 119.2 . . ?
C96 C970 C98 120.4(4) . . ?
C96 C970 H970 119.8 . . ?
C98 C970 H970 119.8 . . ?
C122 C421 C120 119.8(4) . . ?
C122 C421 H421 120.1 . . ?
C120 C421 H421 120.1 . . ?
F33 C403 C104 118.1(14) . . ?
F33 C403 C102 122.8(14) . . ?
C104 C403 C102 118.8(4) . . ?
C108 C409 C110 120.5(4) . . ?
C108 C409 H409 119.7 . . ?
C110 C409 H409 119.7 . . ?
C90 C911 C92 121.7(4) . . ?
C90 C911 H911 119.2 . . ?
C92 C911 H911 119.2 . . ?
C96 C971 C98 120.4(4) . . ?
C96 C971 H971 119.8 . . ?
C98 C971 H971 119.8 . . ?
C122 C521 C120 119.8(4) . . ?
C122 C521 H521 120.1 . . ?
C120 C521 H521 120.1 . . ?
C104 C503 C102 118.8(4) . . ?
C104 C503 H503 120.6 . . ?
C102 C503 H503 120.6 . . ?
F333 C509 C108 131(2) . . ?
F333 C509 C110 107(2) . . ?
C108 C509 C110 120.5(4) . . ?
C911 C92 C93 119.6(4) . . ?
C91 C92 C93 119.6(4) . . ?
C91' C92 C93 119.6(4) . . ?
C91" C92 C93 119.6(4) . . ?
C910 C92 C93 119.6(4) . . ?
C91 C92 H92 120.2 . . ?
C93 C92 H92 120.2 . . ?
C88 C93 C92 120.4(4) . . ?
C88 C93 H93 119.8 . . ?
C92 C93 H93 119.8 . . ?
C95 C94 C99 117.1(4) . . ?
C95 C94 C83 121.5(4) . . ?
C99 C94 C83 121.2(4) . . ?
C94 C95 C96 121.4(4) . . ?
C94 C95 H95 119.3 . . ?
C96 C95 H95 119.3 . . ?
C971 C96 C95 120.0(4) . . ?
C97 C96 C95 120.0(4) . . ?
C97' C96 C95 120.0(4) . . ?
C97" C96 C95 120.0(4) . . ?
C970 C96 C95 120.0(4) . . ?
C97 C96 H96 120.0 . . ?
C95 C96 H96 120.0 . . ?
C971 C98 C99 119.6(5) . . ?
C97 C98 C99 119.6(5) . . ?
C97' C98 C99 119.6(5) . . ?
C97" C98 C99 119.6(5) . . ?
C970 C98 C99 119.6(5) . . ?
C97 C98 H98 120.2 . . ?
C99 C98 H98 120.2 . . ?
C94 C99 C98 121.5(4) . . ?
C94 C99 H99 119.3 . . ?
C98 C99 H99 119.3 . . ?
C105 C100 C101 117.1(4) . . ?
C105 C100 C84 120.0(4) . . ?
C101 C100 C84 122.8(3) . . ?
C102 C101 C100 120.9(4) . . ?
C102 C101 H101 119.5 . . ?
C100 C101 H101 119.5 . . ?
C503 C102 C101 120.8(4) . . ?
C103 C102 C101 120.8(4) . . ?
C203 C102 C101 120.8(4) . . ?
C303 C102 C101 120.8(4) . . ?
C403 C102 C101 120.8(4) . . ?
C103 C102 H102 119.6 . . ?
C101 C102 H102 119.6 . . ?
C105 C104 C103 120.9(4) . . ?
C105 C104 C203 120.9(4) . . ?
C105 C104 C303 120.9(4) . . ?
C105 C104 C403 120.9(4) . . ?
C105 C104 C503 120.9(4) . . ?
C105 C104 H104 119.6 . . ?
C103 C104 H104 119.6 . . ?
C104 C105 C100 121.5(4) . . ?
C104 C105 H105 119.2 . . ?
C100 C105 H105 119.2 . . ?
C111 C106 C107 118.9(4) . . ?
C111 C106 C85 119.6(4) . . ?
C107 C106 C85 121.4(4) . . ?
C106 C107 C108 120.0(4) . . ?
C106 C107 H107 120.0 . . ?
C108 C107 H107 120.0 . . ?
C509 C108 C107 120.3(4) . . ?
C109 C108 C107 120.3(4) . . ?
C209 C108 C107 120.3(4) . . ?
C309 C108 C107 120.3(4) . . ?
C409 C108 C107 120.3(4) . . ?
C109 C108 H108 119.8 . . ?
C107 C108 H108 119.8 . . ?
C509 C110 C111 119.0(5) . . ?
C109 C110 C111 119.0(5) . . ?
C209 C110 C111 119.0(5) . . ?
C309 C110 C111 119.0(5) . . ?
C409 C110 C111 119.0(5) . . ?
C109 C110 H110 120.5 . . ?
C111 C110 H110 120.5 . . ?
C106 C111 C110 121.2(4) . . ?
C106 C111 H111 119.4 . . ?
C110 C111 H111 119.4 . . ?
C117 C112 C113 118.8(4) . . ?
C117 C112 C86 120.4(4) . . ?
C113 C112 C86 120.7(4) . . ?
C114 C113 C112 120.2(5) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C113 C114 C115 119.8(5) . . ?
C113 C114 H114 120.1 . . ?
C115 C114 H114 120.1 . . ?
C116 C115 C114 120.5(5) . . ?
C116 C115 H115 119.8 . . ?
C114 C115 H115 119.8 . . ?
C115 C116 C117 120.1(5) . . ?
C115 C116 H116 120.0 . . ?
C117 C116 H116 120.0 . . ?
C116 C117 C112 120.6(4) . . ?
C116 C117 H117 119.7 . . ?
C112 C117 H117 119.7 . . ?
C119 C118 C123 116.6(4) . . ?
C119 C118 C87 123.0(4) . . ?
C123 C118 C87 120.4(4) . . ?
C120 C119 C118 122.1(4) . . ?
C120 C119 H119 119.0 . . ?
C118 C119 H119 119.0 . . ?
C521 C120 C119 119.6(4) . . ?
C121 C120 C119 119.6(4) . . ?
C221 C120 C119 119.6(4) . . ?
C321 C120 C119 119.6(4) . . ?
C421 C120 C119 119.6(4) . . ?
C121 C120 H120 120.2 . . ?
C119 C120 H120 120.2 . . ?
C521 C122 C123 120.4(4) . . ?
C121 C122 C123 120.4(4) . . ?
C221 C122 C123 120.4(4) . . ?
C321 C122 C123 120.4(4) . . ?
C421 C122 C123 120.4(4) . . ?
C121 C122 H122 119.8 . . ?
C123 C122 H122 119.8 . . ?
C122 C123 C118 121.4(4) . . ?
C122 C123 H123 119.3 . . ?
C118 C123 H123 119.3 . . ?
C125 C124 C128 102.8(3) . . ?
C125 C124 C129 106.8(3) . . ?
C128 C124 C129 113.3(3) . . ?
C125 C124 C135 110.6(3) . . ?
C128 C124 C135 106.9(3) . . ?
C129 C124 C135 115.7(3) . . ?
C126 C125 C141 127.6(4) . . ?
C126 C125 C124 109.2(3) . . ?
C141 C125 C124 122.9(3) . . ?
C125 C126 C147 127.8(4) . . ?
C125 C126 C127 109.2(3) . . ?
C147 C126 C127 123.0(3) . . ?
C128 C127 C126 110.7(3) . . ?
C128 C127 C153 127.5(4) . . ?
C126 C127 C153 121.7(3) . . ?
C127 C128 C159 127.5(4) . . ?
C127 C128 C124 108.0(3) . . ?
C159 C128 C124 124.2(3) . . ?
C134 C129 C130 117.1(4) . . ?
C134 C129 C124 122.5(4) . . ?
C130 C129 C124 120.3(4) . . ?
C131 C130 C129 121.7(4) . . ?
C131 C130 H130 119.2 . . ?
C129 C130 H130 119.2 . . ?
C332 C131 C130 119.2(5) . . ?
C232 C131 C130 119.2(5) . . ?
C132 C131 C130 119.2(5) . . ?
C132 C131 H131 120.4 . . ?
C130 C131 H131 120.4 . . ?
F4 C132 C131 122.5(6) . . ?
F4 C132 C133 116.2(5) . . ?
C131 C132 C133 121.3(4) . . ?
C137 C138 C139 120.1(4) . . ?
C137 C138 H138 119.9 . . ?
C139 C138 H138 119.9 . . ?
C163 C162 C161 119.9(5) . . ?
C163 C162 H162 120.1 . . ?
C161 C162 H162 120.1 . . ?
C131 C232 C133 121.3(4) . . ?
C131 C232 H232 119.4 . . ?
C133 C232 H232 119.4 . . ?
F4' C238 C137 119.3(7) . . ?
F4' C238 C139 120.6(7) . . ?
C137 C238 C139 120.1(4) . . ?
C163 C262 C161 119.9(5) . . ?
C163 C262 H262 120.1 . . ?
C161 C262 H262 120.1 . . ?
C131 C332 C133 121.3(4) . . ?
C131 C332 H332 119.4 . . ?
C133 C332 H332 119.4 . . ?
C137 C338 C139 120.1(4) . . ?
C137 C338 H338 119.9 . . ?
C139 C338 H338 119.9 . . ?
F4" C362 C163 121.7(9) . . ?
F4" C362 C161 118.4(9) . . ?
C163 C362 C161 119.9(5) . . ?
C332 C133 C134 119.2(4) . . ?
C132 C133 C134 119.2(4) . . ?
C232 C133 C134 119.2(4) . . ?
C132 C133 H133 120.4 . . ?
C134 C133 H133 120.4 . . ?
C133 C134 C129 121.5(4) . . ?
C133 C134 H134 119.3 . . ?
C129 C134 H134 119.3 . . ?
C136 C135 C140 117.2(4) . . ?
C136 C135 C124 124.2(4) . . ?
C140 C135 C124 118.6(3) . . ?
C135 C136 C137 121.2(4) . . ?
C135 C136 H136 119.4 . . ?
C137 C136 H136 119.4 . . ?
C338 C137 C136 120.2(4) . . ?
C138 C137 C136 120.2(4) . . ?
C238 C137 C136 120.2(4) . . ?
C138 C137 H137 119.9 . . ?
C136 C137 H137 119.9 . . ?
C338 C139 C140 119.8(4) . . ?
C138 C139 C140 119.8(4) . . ?
C238 C139 C140 119.8(4) . . ?
C138 C139 H139 120.1 . . ?
C140 C139 H139 120.1 . . ?
C139 C140 C135 121.5(4) . . ?
C139 C140 H140 119.3 . . ?
C135 C140 H140 119.3 . . ?
C146 C141 C142 118.3(4) . . ?
C146 C141 C125 120.0(4) . . ?
C142 C141 C125 121.8(4) . . ?
C143 C142 C141 120.0(4) . . ?
C143 C142 H142 120.0 . . ?
C141 C142 H142 120.0 . . ?
C144 C143 C142 121.0(4) . . ?
C144 C143 H143 119.5 . . ?
C142 C143 H143 119.5 . . ?
C143 C144 C145 119.2(4) . . ?
C143 C144 H144 120.4 . . ?
C145 C144 H144 120.4 . . ?
C146 C145 C144 120.3(4) . . ?
C146 C145 H145 119.9 . . ?
C144 C145 H145 119.9 . . ?
C145 C146 C141 121.1(4) . . ?
C145 C146 H146 119.4 . . ?
C141 C146 H146 119.4 . . ?
C148 C147 C152 118.1(4) . . ?
C148 C147 C126 120.0(4) . . ?
C152 C147 C126 121.9(4) . . ?
C149 C148 C147 120.6(4) . . ?
C149 C148 H148 119.7 . . ?
C147 C148 H148 119.7 . . ?
C148 C149 C150 120.7(5) . . ?
C148 C149 H149 119.6 . . ?
C150 C149 H149 119.6 . . ?
C151 C150 C149 119.2(4) . . ?
C151 C150 H150 120.4 . . ?
C149 C150 H150 120.4 . . ?
C150 C151 C152 120.3(4) . . ?
C150 C151 H151 119.8 . . ?
C152 C151 H151 119.9 . . ?
C151 C152 C147 121.0(4) . . ?
C151 C152 H152 119.5 . . ?
C147 C152 H152 119.5 . . ?
C158 C153 C154 118.6(4) . . ?
C158 C153 C127 120.5(4) . . ?
C154 C153 C127 120.8(4) . . ?
C155 C154 C153 121.0(4) . . ?
C155 C154 H154 119.5 . . ?
C153 C154 H154 119.5 . . ?
C154 C155 C156 119.7(4) . . ?
C154 C155 H155 120.2 . . ?
C156 C155 H155 120.2 . . ?
C157 C156 C155 119.5(4) . . ?
C157 C156 H156 120.2 . . ?
C155 C156 H156 120.2 . . ?
C156 C157 C158 120.8(4) . . ?
C156 C157 H157 119.6 . . ?
C158 C157 H157 119.6 . . ?
C157 C158 C153 120.3(4) . . ?
C157 C158 H158 119.8 . . ?
C153 C158 H158 119.8 . . ?
C160 C159 C164 116.3(4) . . ?
C160 C159 C128 120.3(4) . . ?
C164 C159 C128 123.3(4) . . ?
C159 C160 C161 121.4(5) . . ?
C159 C160 H160 119.3 . . ?
C161 C160 H160 119.3 . . ?
C362 C161 C160 120.4(6) . . ?
C162 C161 C160 120.4(6) . . ?
C262 C161 C160 120.4(6) . . ?
C162 C161 H161 119.8 . . ?
C160 C161 H161 119.8 . . ?
C362 C163 C164 119.7(5) . . ?
C162 C163 C164 119.7(5) . . ?
C262 C163 C164 119.7(5) . . ?
C162 C163 H163 120.1 . . ?
C164 C163 H163 120.1 . . ?
C159 C164 C163 122.2(5) . . ?
C159 C164 H164 118.9 . . ?
C163 C164 H164 118.9 . . ?
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
C1 C5 1.539(5) . ?
C1 C2 1.541(5) . ?
C1 C6 1.542(5) . ?
C1 C12 1.544(5) . ?
C2 C3 1.352(5) . ?
C2 C18 1.485(5) . ?
C3 C24 1.482(5) . ?
C3 C4 1.490(5) . ?
C4 C5 1.360(5) . ?
C4 C30 1.484(5) . ?
C5 C36 1.483(5) . ?
C6 C11 1.385(5) . ?
C6 C7 1.392(5) . ?
C7 C8 1.384(6) . ?
C7 H7 0.9500 . ?
C8 C999 1.382(6) . ?
C8 C9" 1.382(6) . ?
C8 C9 1.382(6) . ?
C8 C9' 1.382(6) . ?
C8 H8 0.9500 . ?
C9 F1 1.312(6) . ?
C9 C10 1.368(6) . ?
C15 C16 1.374(7) . ?
C15 C14 1.379(7) . ?
C15 H15 0.9500 . ?
C21 C22 1.369(6) . ?
C21 C20 1.381(6) . ?
C21 H21 0.9500 . ?
C39 C38 1.369(6) . ?
C39 C40 1.377(6) . ?
C39 H39 0.9500 . ?
C9' C10 1.368(6) . ?
C9' H9' 0.9500 . ?
C15' F1' 1.284(12) . ?
C15' C16 1.374(7) . ?
C15' C14 1.379(7) . ?
C21' C22 1.369(6) . ?
C21' C20 1.381(6) . ?
C21' H21' 0.9500 . ?
C39' C38 1.369(6) . ?
C39' C40 1.377(6) . ?
C39' H39' 0.9500 . ?
C9" C10 1.368(6) . ?
C9" H9" 0.9500 . ?
C15" C16 1.374(7) . ?
C15" C14 1.379(7) . ?
C15" H15" 0.9500 . ?
C21" F1" 1.328(12) . ?
C21" C22 1.369(6) . ?
C21" C20 1.381(6) . ?
C39" C38 1.369(6) . ?
C39" C40 1.377(6) . ?
C39" H39" 0.9500 . ?
C999 C10 1.368(6) . ?
C999 H999 0.9500 . ?
C015 C16 1.374(7) . ?
C015 C14 1.379(7) . ?
C015 H015 0.9500 . ?
C211 C22 1.369(6) . ?
C211 C20 1.381(6) . ?
C211 H211 0.9500 . ?
C390 F11 1.20(4) . ?
C390 C38 1.369(6) . ?
C390 C40 1.377(6) . ?
C10 C11 1.389(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.393(6) . ?
C12 C13 1.399(5) . ?
C13 C14 1.389(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 C17 1.390(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.390(5) . ?
C18 C19 1.393(5) . ?
C19 C20 1.391(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 C23 1.388(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.381(5) . ?
C24 C25 1.394(5) . ?
C25 C26 1.383(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.361(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.384(5) . ?
C30 C31 1.401(5) . ?
C31 C32 1.377(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.394(5) . ?
C36 C37 1.400(5) . ?
C37 C38 1.384(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C40 C41 1.380(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.534(5) . ?
C42 C47 1.540(5) . ?
C42 C46 1.540(5) . ?
C42 C53 1.541(5) . ?
C43 C44 1.352(5) . ?
C43 C59 1.479(6) . ?
C44 C65 1.486(5) . ?
C44 C45 1.489(5) . ?
C45 C46 1.351(5) . ?
C45 C71 1.484(5) . ?
C46 C77 1.490(6) . ?
C47 C52 1.376(5) . ?
C47 C48 1.388(6) . ?
C48 C49 1.384(6) . ?
C48 H48 0.9500 . ?
C49 C50' 1.360(6) . ?
C49 C50 1.360(6) . ?
C49 H49 0.9500 . ?
C50 F2 1.325(6) . ?
C50 C51 1.370(6) . ?
C56 C55 1.367(6) . ?
C56 C57 1.382(7) . ?
C56 H56 0.9500 . ?
C50' C51 1.370(6) . ?
C50' H50' 0.9500 . ?
C56' F2' 1.293(9) . ?
C56' C55 1.367(6) . ?
C56' C57 1.382(7) . ?
C51 C52 1.399(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.383(5) . ?
C53 C58 1.392(6) . ?
C54 C55 1.392(6) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C57 C58 1.386(6) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C64 1.397(6) . ?
C59 C60 1.400(6) . ?
C60 C61 1.396(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.374(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.376(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.388(6) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.393(5) . ?
C65 C66 1.394(5) . ?
C66 C67 1.369(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.378(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.379(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.389(6) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C76 1.382(5) . ?
C71 C72 1.394(5) . ?
C72 C73 1.381(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.379(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.372(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.367(6) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C82 1.382(5) . ?
C77 C78 1.386(6) . ?
C78 C79 1.388(7) . ?
C78 H78 0.9500 . ?
C79 C80 1.372(7) . ?
C79 H79 0.9500 . ?
C80 C81 1.362(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.392(6) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C87 1.534(5) . ?
C83 C84 1.539(5) . ?
C83 C94 1.540(5) . ?
C83 C88 1.543(5) . ?
C84 C85 1.345(5) . ?
C84 C100 1.481(5) . ?
C85 C86 1.471(6) . ?
C85 C106 1.488(5) . ?
C86 C87 1.359(5) . ?
C86 C112 1.487(5) . ?
C87 C118 1.484(5) . ?
C88 C93 1.387(5) . ?
C88 C89 1.405(5) . ?
C89 C90 1.390(6) . ?
C89 H89 0.9500 . ?
C90 C911 1.363(7) . ?
C90 C910 1.363(7) . ?
C90 C91 1.363(7) . ?
C90 C91' 1.363(7) . ?
C90 C91" 1.363(7) . ?
C90 H90 0.9500 . ?
C91 F3 1.315(6) . ?
C91 C92 1.367(6) . ?
C97 C96 1.361(7) . ?
C97 C98 1.380(7) . ?
C97 H97 0.9500 . ?
C121 C122 1.363(6) . ?
C121 C120 1.385(6) . ?
C121 H121 0.9500 . ?
C103 C104 1.376(6) . ?
C103 C102 1.380(6) . ?
C103 H103 0.9500 . ?
C109 C108 1.380(7) . ?
C109 C110 1.383(7) . ?
C109 H109 0.9500 . ?
C91' C92 1.367(6) . ?
C91' H91' 0.9500 . ?
C97' F3' 1.307(13) . ?
C97' C96 1.361(7) . ?
C97' C98 1.380(7) . ?
C221 C122 1.363(6) . ?
C221 C120 1.385(6) . ?
C221 H221 0.9500 . ?
C203 C104 1.376(6) . ?
C203 C102 1.380(6) . ?
C203 H203 0.9500 . ?
C209 C108 1.380(7) . ?
C209 C110 1.383(7) . ?
C209 H209 0.9500 . ?
C91" C92 1.367(6) . ?
C91" H91" 0.9500 . ?
C97" C96 1.361(7) . ?
C97" C98 1.380(7) . ?
C97" H97" 0.9500 . ?
C321 F3" 1.31(2) . ?
C321 C122 1.363(6) . ?
C321 C120 1.385(6) . ?
C303 C104 1.376(6) . ?
C303 C102 1.380(6) . ?
C303 H303 0.9500 . ?
C309 C108 1.380(7) . ?
C309 C110 1.383(7) . ?
C309 H309 0.9500 . ?
C910 C92 1.367(6) . ?
C910 H910 0.9500 . ?
C970 C96 1.361(7) . ?
C970 C98 1.380(7) . ?
C970 H970 0.9500 . ?
C421 C122 1.363(6) . ?
C421 C120 1.385(6) . ?
C421 H421 0.9500 . ?
C403 F33 1.38(3) . ?
C403 C104 1.376(6) . ?
C403 C102 1.380(6) . ?
C409 C108 1.380(7) . ?
C409 C110 1.383(7) . ?
C409 H409 0.9500 . ?
C911 C92 1.367(6) . ?
C911 H911 0.9500 . ?
C971 C96 1.361(7) . ?
C971 C98 1.380(7) . ?
C971 H971 0.9500 . ?
C521 C122 1.363(6) . ?
C521 C120 1.385(6) . ?
C521 H521 0.9500 . ?
C503 C104 1.376(6) . ?
C503 C102 1.380(6) . ?
C503 H503 0.9500 . ?
C509 F333 1.31(4) . ?
C509 C108 1.380(7) . ?
C509 C110 1.383(7) . ?
C92 C93 1.398(5) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 C95 1.393(6) . ?
C94 C99 1.393(6) . ?
C95 C96 1.400(6) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C98 C99 1.397(6) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C100 C105 1.394(5) . ?
C100 C101 1.397(5) . ?
C101 C102 1.380(6) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C104 C105 1.370(6) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C111 1.390(6) . ?
C106 C107 1.390(5) . ?
C107 C108 1.397(6) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C110 C111 1.397(6) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 C117 1.390(6) . ?
C112 C113 1.398(6) . ?
C113 C114 1.387(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.390(7) . ?
C114 H114 0.9500 . ?
C115 C116 1.365(7) . ?
C115 H115 0.9500 . ?
C116 C117 1.388(6) . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C118 C119 1.389(5) . ?
C118 C123 1.400(5) . ?
C119 C120 1.389(6) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C122 C123 1.389(6) . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
C124 C125 1.539(5) . ?
C124 C128 1.543(5) . ?
C124 C129 1.543(6) . ?
C124 C135 1.549(5) . ?
C125 C126 1.356(5) . ?
C125 C141 1.476(6) . ?
C126 C147 1.480(5) . ?
C126 C127 1.482(6) . ?
C127 C128 1.358(5) . ?
C127 C153 1.489(5) . ?
C128 C159 1.475(6) . ?
C129 C134 1.392(6) . ?
C129 C130 1.393(6) . ?
C130 C131 1.376(6) . ?
C130 H130 0.9500 . ?
C131 C332 1.365(7) . ?
C131 C232 1.365(7) . ?
C131 C132 1.365(7) . ?
C131 H131 0.9500 . ?
C132 F4 1.342(7) . ?
C132 C133 1.370(7) . ?
C138 C137 1.367(6) . ?
C138 C139 1.371(6) . ?
C138 H138 0.9500 . ?
C162 C163 1.343(7) . ?
C162 C161 1.344(8) . ?
C162 H162 0.9500 . ?
C232 C133 1.370(7) . ?
C232 H232 0.9500 . ?
C238 F4' 1.245(11) . ?
C238 C137 1.367(6) . ?
C238 C139 1.371(6) . ?
C262 C163 1.343(7) . ?
C262 C161 1.344(8) . ?
C262 H262 0.9500 . ?
C332 C133 1.370(7) . ?
C332 H332 0.9500 . ?
C338 C137 1.367(6) . ?
C338 C139 1.371(6) . ?
C338 H338 0.9500 . ?
C362 F4" 1.312(14) . ?
C362 C163 1.343(7) . ?
C362 C161 1.344(8) . ?
C133 C134 1.378(6) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C135 C136 1.380(5) . ?
C135 C140 1.401(6) . ?
C136 C137 1.384(6) . ?
C136 H136 0.9500 . ?
C137 H137 0.9500 . ?
C139 C140 1.373(6) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
C141 C146 1.392(6) . ?
C141 C142 1.413(6) . ?
C142 C143 1.389(6) . ?
C142 H142 0.9500 . ?
C143 C144 1.378(6) . ?
C143 H143 0.9500 . ?
C144 C145 1.397(6) . ?
C144 H144 0.9500 . ?
C145 C146 1.383(6) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C147 C148 1.385(6) . ?
C147 C152 1.389(5) . ?
C148 C149 1.377(6) . ?
C148 H148 0.9500 . ?
C149 C150 1.379(7) . ?
C149 H149 0.9500 . ?
C150 C151 1.370(6) . ?
C150 H150 0.9500 . ?
C151 C152 1.379(6) . ?
C151 H151 0.9500 . ?
C152 H152 0.9500 . ?
C153 C158 1.387(5) . ?
C153 C154 1.388(5) . ?
C154 C155 1.374(6) . ?
C154 H154 0.9500 . ?
C155 C156 1.389(6) . ?
C155 H155 0.9500 . ?
C156 C157 1.373(6) . ?
C156 H156 0.9500 . ?
C157 C158 1.375(6) . ?
C157 H157 0.9500 . ?
C158 H158 0.9500 . ?
C159 C160 1.368(6) . ?
C159 C164 1.370(6) . ?
C160 C161 1.386(8) . ?
C160 H160 0.9500 . ?
C161 H161 0.9500 . ?
C163 C164 1.383(7) . ?
C163 H163 0.9500 . ?
C164 H164 0.9500 . ?
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
C5 C1 C2 C3 -3.5(4) . . . . ?
C6 C1 C2 C3 -119.9(3) . . . . ?
C12 C1 C2 C3 113.6(3) . . . . ?
C5 C1 C2 C18 -174.8(3) . . . . ?
C6 C1 C2 C18 68.7(4) . . . . ?
C12 C1 C2 C18 -57.8(4) . . . . ?
C18 C2 C3 C24 -6.8(6) . . . . ?
C1 C2 C3 C24 -177.6(3) . . . . ?
C18 C2 C3 C4 172.2(4) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C24 C3 C4 C5 -179.4(3) . . . . ?
C2 C3 C4 C30 -177.4(4) . . . . ?
C24 C3 C4 C30 1.7(6) . . . . ?
C30 C4 C5 C36 -4.6(6) . . . . ?
C3 C4 C5 C36 176.5(4) . . . . ?
C30 C4 C5 C1 175.1(4) . . . . ?
C3 C4 C5 C1 -3.8(4) . . . . ?
C2 C1 C5 C4 4.4(4) . . . . ?
C6 C1 C5 C4 121.4(3) . . . . ?
C12 C1 C5 C4 -107.4(4) . . . . ?
C2 C1 C5 C36 -175.9(3) . . . . ?
C6 C1 C5 C36 -59.0(4) . . . . ?
C12 C1 C5 C36 72.3(4) . . . . ?
C5 C1 C6 C11 118.2(4) . . . . ?
C2 C1 C6 C11 -129.8(4) . . . . ?
C12 C1 C6 C11 -10.4(5) . . . . ?
C5 C1 C6 C7 -63.0(4) . . . . ?
C2 C1 C6 C7 49.1(4) . . . . ?
C12 C1 C6 C7 168.4(3) . . . . ?
C11 C6 C7 C8 2.4(6) . . . . ?
C1 C6 C7 C8 -176.5(4) . . . . ?
C6 C7 C8 C999 0.3(6) . . . . ?
C6 C7 C8 C9" 0.3(6) . . . . ?
C6 C7 C8 C9 0.3(6) . . . . ?
C6 C7 C8 C9' 0.3(6) . . . . ?
C7 C8 C9 F1 179.5(4) . . . . ?
C7 C8 C9 C10 -2.5(7) . . . . ?
C7 C8 C9' C10 -2.5(7) . . . . ?
C7 C8 C9" C10 -2.5(7) . . . . ?
C7 C8 C999 C10 -2.5(7) . . . . ?
C8 C999 C10 C11 1.9(7) . . . . ?
F1 C9 C10 C11 180.0(4) . . . . ?
C8 C9 C10 C11 1.9(7) . . . . ?
C8 C9' C10 C11 1.9(7) . . . . ?
C8 C9" C10 C11 1.9(7) . . . . ?
C7 C6 C11 C10 -2.9(6) . . . . ?
C1 C6 C11 C10 175.9(4) . . . . ?
C999 C10 C11 C6 0.8(6) . . . . ?
C9 C10 C11 C6 0.8(6) . . . . ?
C9' C10 C11 C6 0.8(6) . . . . ?
C9" C10 C11 C6 0.8(6) . . . . ?
C5 C1 C12 C17 13.8(5) . . . . ?
C2 C1 C12 C17 -96.6(4) . . . . ?
C6 C1 C12 C17 141.2(4) . . . . ?
C5 C1 C12 C13 -171.6(3) . . . . ?
C2 C1 C12 C13 78.0(4) . . . . ?
C6 C1 C12 C13 -44.3(5) . . . . ?
C17 C12 C13 C14 -1.5(6) . . . . ?
C1 C12 C13 C14 -176.2(3) . . . . ?
C16 C015 C14 C13 1.0(7) . . . . ?
C16 C15 C14 C13 1.0(7) . . . . ?
F1' C15' C14 C13 -172.4(9) . . . . ?
C16 C15' C14 C13 1.0(7) . . . . ?
C16 C15" C14 C13 1.0(7) . . . . ?
C12 C13 C14 C015 0.7(6) . . . . ?
C12 C13 C14 C15 0.7(6) . . . . ?
C12 C13 C14 C15' 0.7(6) . . . . ?
C12 C13 C14 C15" 0.7(6) . . . . ?
C14 C015 C16 C17 -1.8(8) . . . . ?
C14 C15 C16 C17 -1.8(8) . . . . ?
F1' C15' C16 C17 172.4(8) . . . . ?
C14 C15' C16 C17 -1.8(8) . . . . ?
C14 C15" C16 C17 -1.8(8) . . . . ?
C015 C16 C17 C12 1.0(7) . . . . ?
C15 C16 C17 C12 1.0(7) . . . . ?
C15' C16 C17 C12 1.0(7) . . . . ?
C15" C16 C17 C12 1.0(7) . . . . ?
C13 C12 C17 C16 0.6(6) . . . . ?
C1 C12 C17 C16 175.4(4) . . . . ?
C3 C2 C18 C23 -51.7(6) . . . . ?
C1 C2 C18 C23 118.0(4) . . . . ?
C3 C2 C18 C19 131.9(4) . . . . ?
C1 C2 C18 C19 -58.4(5) . . . . ?
C23 C18 C19 C20 -1.7(6) . . . . ?
C2 C18 C19 C20 174.8(3) . . . . ?
C22 C211 C20 C19 0.3(6) . . . . ?
C22 C21 C20 C19 0.3(6) . . . . ?
C22 C21' C20 C19 0.3(6) . . . . ?
F1" C21" C20 C19 -178.1(7) . . . . ?
C22 C21" C20 C19 0.3(6) . . . . ?
C18 C19 C20 C211 0.9(6) . . . . ?
C18 C19 C20 C21 0.9(6) . . . . ?
C18 C19 C20 C21' 0.9(6) . . . . ?
C18 C19 C20 C21" 0.9(6) . . . . ?
C20 C211 C22 C23 -0.7(6) . . . . ?
C20 C21 C22 C23 -0.7(6) . . . . ?
C20 C21' C22 C23 -0.7(6) . . . . ?
F1" C21" C22 C23 177.5(8) . . . . ?
C20 C21" C22 C23 -0.7(6) . . . . ?
C211 C22 C23 C18 -0.1(6) . . . . ?
C21 C22 C23 C18 -0.1(6) . . . . ?
C21' C22 C23 C18 -0.1(6) . . . . ?
C21" C22 C23 C18 -0.1(6) . . . . ?
C19 C18 C23 C22 1.2(6) . . . . ?
C2 C18 C23 C22 -175.4(4) . . . . ?
C2 C3 C24 C29 -49.9(6) . . . . ?
C4 C3 C24 C29 131.2(4) . . . . ?
C2 C3 C24 C25 127.9(4) . . . . ?
C4 C3 C24 C25 -51.0(5) . . . . ?
C29 C24 C25 C26 -0.3(6) . . . . ?
C3 C24 C25 C26 -178.2(4) . . . . ?
C24 C25 C26 C27 0.5(6) . . . . ?
C25 C26 C27 C28 -0.5(7) . . . . ?
C26 C27 C28 C29 0.3(7) . . . . ?
C25 C24 C29 C28 0.1(6) . . . . ?
C3 C24 C29 C28 178.0(4) . . . . ?
C27 C28 C29 C24 -0.1(7) . . . . ?
C5 C4 C30 C35 116.7(5) . . . . ?
C3 C4 C30 C35 -64.6(5) . . . . ?
C5 C4 C30 C31 -61.2(6) . . . . ?
C3 C4 C30 C31 117.5(4) . . . . ?
C35 C30 C31 C32 -1.8(6) . . . . ?
C4 C30 C31 C32 176.1(4) . . . . ?
C30 C31 C32 C33 -0.7(6) . . . . ?
C31 C32 C33 C34 2.7(7) . . . . ?
C32 C33 C34 C35 -2.2(7) . . . . ?
C31 C30 C35 C34 2.3(6) . . . . ?
C4 C30 C35 C34 -175.6(4) . . . . ?
C33 C34 C35 C30 -0.3(7) . . . . ?
C4 C5 C36 C41 156.6(4) . . . . ?
C1 C5 C36 C41 -23.0(6) . . . . ?
C4 C5 C36 C37 -22.5(6) . . . . ?
C1 C5 C36 C37 158.0(4) . . . . ?
C41 C36 C37 C38 -2.4(6) . . . . ?
C5 C36 C37 C38 176.7(4) . . . . ?
F11 C390 C38 C37 155(2) . . . . ?
C40 C390 C38 C37 0.6(7) . . . . ?
C40 C39 C38 C37 0.6(7) . . . . ?
C40 C39' C38 C37 0.6(7) . . . . ?
C40 C39" C38 C37 0.6(7) . . . . ?
C36 C37 C38 C390 0.8(6) . . . . ?
C36 C37 C38 C39 0.8(6) . . . . ?
C36 C37 C38 C39' 0.8(6) . . . . ?
C36 C37 C38 C39" 0.8(6) . . . . ?
F11 C390 C40 C41 -157(2) . . . . ?
C38 C390 C40 C41 -0.4(6) . . . . ?
C38 C39 C40 C41 -0.4(6) . . . . ?
C38 C39' C40 C41 -0.4(6) . . . . ?
C38 C39" C40 C41 -0.4(6) . . . . ?
C390 C40 C41 C36 -1.4(6) . . . . ?
C39 C40 C41 C36 -1.4(6) . . . . ?
C39' C40 C41 C36 -1.4(6) . . . . ?
C39" C40 C41 C36 -1.4(6) . . . . ?
C37 C36 C41 C40 2.7(6) . . . . ?
C5 C36 C41 C40 -176.4(4) . . . . ?
C47 C42 C43 C44 120.6(4) . . . . ?
C46 C42 C43 C44 2.9(4) . . . . ?
C53 C42 C43 C44 -108.6(4) . . . . ?
C47 C42 C43 C59 -54.0(5) . . . . ?
C46 C42 C43 C59 -171.6(3) . . . . ?
C53 C42 C43 C59 76.8(5) . . . . ?
C59 C43 C44 C65 -5.9(7) . . . . ?
C42 C43 C44 C65 179.9(4) . . . . ?
C59 C43 C44 C45 173.1(4) . . . . ?
C42 C43 C44 C45 -1.1(4) . . . . ?
C43 C44 C45 C46 -1.5(5) . . . . ?
C65 C44 C45 C46 177.5(4) . . . . ?
C43 C44 C45 C71 177.3(3) . . . . ?
C65 C44 C45 C71 -3.7(6) . . . . ?
C71 C45 C46 C77 -3.3(7) . . . . ?
C44 C45 C46 C77 175.5(4) . . . . ?
C71 C45 C46 C42 -175.3(4) . . . . ?
C44 C45 C46 C42 3.4(4) . . . . ?
C43 C42 C46 C45 -3.9(4) . . . . ?
C47 C42 C46 C45 -119.1(4) . . . . ?
C53 C42 C46 C45 113.6(3) . . . . ?
C43 C42 C46 C77 -176.5(3) . . . . ?
C47 C42 C46 C77 68.2(5) . . . . ?
C53 C42 C46 C77 -59.0(4) . . . . ?
C43 C42 C47 C52 105.1(4) . . . . ?
C46 C42 C47 C52 -143.3(4) . . . . ?
C53 C42 C47 C52 -23.2(6) . . . . ?
C43 C42 C47 C48 -73.5(5) . . . . ?
C46 C42 C47 C48 38.0(5) . . . . ?
C53 C42 C47 C48 158.2(4) . . . . ?
C52 C47 C48 C49 3.5(7) . . . . ?
C42 C47 C48 C49 -177.8(4) . . . . ?
C47 C48 C49 C50' -0.3(8) . . . . ?
C47 C48 C49 C50 -0.3(8) . . . . ?
C48 C49 C50 F2 177.5(5) . . . . ?
C48 C49 C50 C51 -3.0(8) . . . . ?
C48 C49 C50' C51 -3.0(8) . . . . ?
C49 C50' C51 C52 3.0(7) . . . . ?
F2 C50 C51 C52 -177.5(4) . . . . ?
C49 C50 C51 C52 3.0(7) . . . . ?
C48 C47 C52 C51 -3.5(6) . . . . ?
C42 C47 C52 C51 177.9(4) . . . . ?
C50' C51 C52 C47 0.4(7) . . . . ?
C50 C51 C52 C47 0.4(7) . . . . ?
C43 C42 C53 C54 -162.1(4) . . . . ?
C47 C42 C53 C54 -35.9(5) . . . . ?
C46 C42 C53 C54 87.9(4) . . . . ?
C43 C42 C53 C58 25.8(5) . . . . ?
C47 C42 C53 C58 151.9(4) . . . . ?
C46 C42 C53 C58 -84.3(4) . . . . ?
C58 C53 C54 C55 0.0(7) . . . . ?
C42 C53 C54 C55 -172.3(4) . . . . ?
F2' C56' C55 C54 170.3(7) . . . . ?
C57 C56' C55 C54 -0.3(9) . . . . ?
C57 C56 C55 C54 -0.3(9) . . . . ?
C53 C54 C55 C56' -0.1(8) . . . . ?
C53 C54 C55 C56 -0.1(8) . . . . ?
F2' C56' C57 C58 -169.5(8) . . . . ?
C55 C56' C57 C58 0.8(9) . . . . ?
C55 C56 C57 C58 0.8(9) . . . . ?
C56' C57 C58 C53 -0.9(8) . . . . ?
C56 C57 C58 C53 -0.9(8) . . . . ?
C54 C53 C58 C57 0.5(7) . . . . ?
C42 C53 C58 C57 173.0(4) . . . . ?
C44 C43 C59 C64 -37.6(6) . . . . ?
C42 C43 C59 C64 135.9(4) . . . . ?
C44 C43 C59 C60 143.1(4) . . . . ?
C42 C43 C59 C60 -43.4(6) . . . . ?
C64 C59 C60 C61 0.8(6) . . . . ?
C43 C59 C60 C61 -179.8(4) . . . . ?
C59 C60 C61 C62 -0.7(6) . . . . ?
C60 C61 C62 C63 0.3(7) . . . . ?
C61 C62 C63 C64 0.0(6) . . . . ?
C62 C63 C64 C59 0.2(6) . . . . ?
C60 C59 C64 C63 -0.6(6) . . . . ?
C43 C59 C64 C63 -179.9(4) . . . . ?
C43 C44 C65 C70 127.3(4) . . . . ?
C45 C44 C65 C70 -51.5(5) . . . . ?
C43 C44 C65 C66 -53.2(6) . . . . ?
C45 C44 C65 C66 128.0(4) . . . . ?
C70 C65 C66 C67 -2.4(6) . . . . ?
C44 C65 C66 C67 178.1(4) . . . . ?
C65 C66 C67 C68 1.0(7) . . . . ?
C66 C67 C68 C69 0.8(7) . . . . ?
C67 C68 C69 C70 -1.2(7) . . . . ?
C68 C69 C70 C65 -0.2(7) . . . . ?
C66 C65 C70 C69 2.0(6) . . . . ?
C44 C65 C70 C69 -178.5(4) . . . . ?
C46 C45 C71 C76 -53.8(6) . . . . ?
C44 C45 C71 C76 127.7(4) . . . . ?
C46 C45 C71 C72 127.4(4) . . . . ?
C44 C45 C71 C72 -51.2(5) . . . . ?
C76 C71 C72 C73 0.4(6) . . . . ?
C45 C71 C72 C73 179.3(4) . . . . ?
C71 C72 C73 C74 -0.6(7) . . . . ?
C72 C73 C74 C75 -0.1(7) . . . . ?
C73 C74 C75 C76 0.9(7) . . . . ?
C74 C75 C76 C71 -1.1(7) . . . . ?
C72 C71 C76 C75 0.5(6) . . . . ?
C45 C71 C76 C75 -178.4(4) . . . . ?
C45 C46 C77 C82 138.6(4) . . . . ?
C42 C46 C77 C82 -50.2(6) . . . . ?
C45 C46 C77 C78 -43.6(6) . . . . ?
C42 C46 C77 C78 127.6(5) . . . . ?
C82 C77 C78 C79 0.8(8) . . . . ?
C46 C77 C78 C79 -177.1(5) . . . . ?
C77 C78 C79 C80 0.0(9) . . . . ?
C78 C79 C80 C81 -0.3(9) . . . . ?
C79 C80 C81 C82 -0.3(8) . . . . ?
C78 C77 C82 C81 -1.4(7) . . . . ?
C46 C77 C82 C81 176.5(4) . . . . ?
C80 C81 C82 C77 1.1(7) . . . . ?
C87 C83 C84 C85 2.9(4) . . . . ?
C94 C83 C84 C85 -115.2(3) . . . . ?
C88 C83 C84 C85 119.1(3) . . . . ?
C87 C83 C84 C100 178.8(3) . . . . ?
C94 C83 C84 C100 60.7(4) . . . . ?
C88 C83 C84 C100 -65.1(4) . . . . ?
C100 C84 C85 C86 -176.7(3) . . . . ?
C83 C84 C85 C86 -1.1(4) . . . . ?
C100 C84 C85 C106 4.3(6) . . . . ?
C83 C84 C85 C106 180.0(3) . . . . ?
C84 C85 C86 C87 -1.5(5) . . . . ?
C106 C85 C86 C87 177.4(3) . . . . ?
C84 C85 C86 C112 178.5(4) . . . . ?
C106 C85 C86 C112 -2.5(6) . . . . ?
C85 C86 C87 C118 -174.5(4) . . . . ?
C112 C86 C87 C118 5.4(7) . . . . ?
C85 C86 C87 C83 3.4(4) . . . . ?
C112 C86 C87 C83 -176.6(4) . . . . ?
C84 C83 C87 C86 -3.8(4) . . . . ?
C94 C83 C87 C86 109.2(4) . . . . ?
C88 C83 C87 C86 -119.4(3) . . . . ?
C84 C83 C87 C118 174.3(3) . . . . ?
C94 C83 C87 C118 -72.7(4) . . . . ?
C88 C83 C87 C118 58.7(5) . . . . ?
C87 C83 C88 C93 -124.8(4) . . . . ?
C84 C83 C88 C93 123.9(4) . . . . ?
C94 C83 C88 C93 4.6(5) . . . . ?
C87 C83 C88 C89 56.7(4) . . . . ?
C84 C83 C88 C89 -54.6(4) . . . . ?
C94 C83 C88 C89 -173.9(3) . . . . ?
C93 C88 C89 C90 -3.3(6) . . . . ?
C83 C88 C89 C90 175.3(4) . . . . ?
C88 C89 C90 C911 0.8(7) . . . . ?
C88 C89 C90 C910 0.8(7) . . . . ?
C88 C89 C90 C91 0.8(7) . . . . ?
C88 C89 C90 C91' 0.8(7) . . . . ?
C88 C89 C90 C91" 0.8(7) . . . . ?
C89 C90 C91 F3 176.6(4) . . . . ?
C89 C90 C91 C92 1.4(7) . . . . ?
C89 C90 C91' C92 1.4(7) . . . . ?
C89 C90 C91" C92 1.4(7) . . . . ?
C89 C90 C910 C92 1.4(7) . . . . ?
C89 C90 C911 C92 1.4(7) . . . . ?
C90 C911 C92 C93 -1.1(7) . . . . ?
F3 C91 C92 C93 -176.1(4) . . . . ?
C90 C91 C92 C93 -1.1(7) . . . . ?
C90 C91' C92 C93 -1.1(7) . . . . ?
C90 C91" C92 C93 -1.1(7) . . . . ?
C90 C910 C92 C93 -1.1(7) . . . . ?
C89 C88 C93 C92 3.5(6) . . . . ?
C83 C88 C93 C92 -174.9(4) . . . . ?
C911 C92 C93 C88 -1.4(6) . . . . ?
C91 C92 C93 C88 -1.4(6) . . . . ?
C91' C92 C93 C88 -1.4(6) . . . . ?
C91" C92 C93 C88 -1.4(6) . . . . ?
C910 C92 C93 C88 -1.4(6) . . . . ?
C87 C83 C94 C95 176.2(3) . . . . ?
C84 C83 C94 C95 -72.8(4) . . . . ?
C88 C83 C94 C95 48.3(5) . . . . ?
C87 C83 C94 C99 -8.1(5) . . . . ?
C84 C83 C94 C99 103.0(4) . . . . ?
C88 C83 C94 C99 -136.0(4) . . . . ?
C99 C94 C95 C96 2.2(6) . . . . ?
C83 C94 C95 C96 178.1(4) . . . . ?
C98 C971 C96 C95 1.0(7) . . . . ?
C98 C97 C96 C95 1.0(7) . . . . ?
F3' C97' C96 C95 170.6(11) . . . . ?
C98 C97' C96 C95 1.0(7) . . . . ?
C98 C97" C96 C95 1.0(7) . . . . ?
C98 C970 C96 C95 1.0(7) . . . . ?
C94 C95 C96 C971 -2.0(6) . . . . ?
C94 C95 C96 C97 -2.0(6) . . . . ?
C94 C95 C96 C97' -2.0(6) . . . . ?
C94 C95 C96 C97" -2.0(6) . . . . ?
C94 C95 C96 C970 -2.0(6) . . . . ?
C96 C971 C98 C99 -0.3(7) . . . . ?
C96 C97 C98 C99 -0.3(7) . . . . ?
F3' C97' C98 C99 -172.1(9) . . . . ?
C96 C97' C98 C99 -0.3(7) . . . . ?
C96 C97" C98 C99 -0.3(7) . . . . ?
C96 C970 C98 C99 -0.3(7) . . . . ?
C95 C94 C99 C98 -1.5(6) . . . . ?
C83 C94 C99 C98 -177.4(4) . . . . ?
C971 C98 C99 C94 0.6(7) . . . . ?
C97 C98 C99 C94 0.6(7) . . . . ?
C97' C98 C99 C94 0.6(7) . . . . ?
C97" C98 C99 C94 0.6(7) . . . . ?
C970 C98 C99 C94 0.6(7) . . . . ?
C85 C84 C100 C105 57.0(6) . . . . ?
C83 C84 C100 C105 -118.1(4) . . . . ?
C85 C84 C100 C101 -125.2(4) . . . . ?
C83 C84 C100 C101 59.7(5) . . . . ?
C105 C100 C101 C102 -0.6(6) . . . . ?
C84 C100 C101 C102 -178.4(4) . . . . ?
C104 C503 C102 C101 -0.1(7) . . . . ?
C104 C103 C102 C101 -0.1(7) . . . . ?
C104 C203 C102 C101 -0.1(7) . . . . ?
C104 C303 C102 C101 -0.1(7) . . . . ?
F33 C403 C102 C101 173.8(16) . . . . ?
C104 C403 C102 C101 -0.1(7) . . . . ?
C100 C101 C102 C503 0.3(7) . . . . ?
C100 C101 C102 C103 0.3(7) . . . . ?
C100 C101 C102 C203 0.3(7) . . . . ?
C100 C101 C102 C303 0.3(7) . . . . ?
C100 C101 C102 C403 0.3(7) . . . . ?
C102 C103 C104 C105 0.2(7) . . . . ?
C102 C203 C104 C105 0.2(7) . . . . ?
C102 C303 C104 C105 0.2(7) . . . . ?
F33 C403 C104 C105 -174.0(15) . . . . ?
C102 C403 C104 C105 0.2(7) . . . . ?
C102 C503 C104 C105 0.2(7) . . . . ?
C103 C104 C105 C100 -0.5(7) . . . . ?
C203 C104 C105 C100 -0.5(7) . . . . ?
C303 C104 C105 C100 -0.5(7) . . . . ?
C403 C104 C105 C100 -0.5(7) . . . . ?
C503 C104 C105 C100 -0.5(7) . . . . ?
C101 C100 C105 C104 0.7(6) . . . . ?
C84 C100 C105 C104 178.6(4) . . . . ?
C84 C85 C106 C111 47.7(6) . . . . ?
C86 C85 C106 C111 -131.1(4) . . . . ?
C84 C85 C106 C107 -130.9(4) . . . . ?
C86 C85 C106 C107 50.3(6) . . . . ?
C111 C106 C107 C108 -1.1(6) . . . . ?
C85 C106 C107 C108 177.4(4) . . . . ?
F333 C509 C108 C107 -167(3) . . . . ?
C110 C509 C108 C107 -0.6(7) . . . . ?
C110 C109 C108 C107 -0.6(7) . . . . ?
C110 C209 C108 C107 -0.6(7) . . . . ?
C110 C309 C108 C107 -0.6(7) . . . . ?
C110 C409 C108 C107 -0.6(7) . . . . ?
C106 C107 C108 C509 0.8(7) . . . . ?
C106 C107 C108 C109 0.8(7) . . . . ?
C106 C107 C108 C209 0.8(7) . . . . ?
C106 C107 C108 C309 0.8(7) . . . . ?
C106 C107 C108 C409 0.8(7) . . . . ?
F333 C509 C110 C111 170(2) . . . . ?
C108 C509 C110 C111 0.9(7) . . . . ?
C108 C109 C110 C111 0.9(7) . . . . ?
C108 C209 C110 C111 0.9(7) . . . . ?
C108 C309 C110 C111 0.9(7) . . . . ?
C108 C409 C110 C111 0.9(7) . . . . ?
C107 C106 C111 C110 1.4(6) . . . . ?
C85 C106 C111 C110 -177.2(4) . . . . ?
C509 C110 C111 C106 -1.3(7) . . . . ?
C109 C110 C111 C106 -1.3(7) . . . . ?
C209 C110 C111 C106 -1.3(7) . . . . ?
C309 C110 C111 C106 -1.3(7) . . . . ?
C409 C110 C111 C106 -1.3(7) . . . . ?
C87 C86 C112 C117 60.8(6) . . . . ?
C85 C86 C112 C117 -119.3(4) . . . . ?
C87 C86 C112 C113 -117.5(5) . . . . ?
C85 C86 C112 C113 62.4(5) . . . . ?
C117 C112 C113 C114 -2.1(6) . . . . ?
C86 C112 C113 C114 176.2(4) . . . . ?
C112 C113 C114 C115 0.8(7) . . . . ?
C113 C114 C115 C116 0.1(7) . . . . ?
C114 C115 C116 C117 0.2(7) . . . . ?
C115 C116 C117 C112 -1.5(7) . . . . ?
C113 C112 C117 C116 2.4(6) . . . . ?
C86 C112 C117 C116 -175.9(4) . . . . ?
C86 C87 C118 C119 20.0(6) . . . . ?
C83 C87 C118 C119 -157.7(4) . . . . ?
C86 C87 C118 C123 -160.9(4) . . . . ?
C83 C87 C118 C123 21.4(6) . . . . ?
C123 C118 C119 C120 3.6(6) . . . . ?
C87 C118 C119 C120 -177.2(4) . . . . ?
C122 C521 C120 C119 -1.1(7) . . . . ?
C122 C121 C120 C119 -1.1(7) . . . . ?
C122 C221 C120 C119 -1.1(7) . . . . ?
F3" C321 C120 C119 -179.0(12) . . . . ?
C122 C321 C120 C119 -1.1(7) . . . . ?
C122 C421 C120 C119 -1.1(7) . . . . ?
C118 C119 C120 C521 -1.4(6) . . . . ?
C118 C119 C120 C121 -1.4(6) . . . . ?
C118 C119 C120 C221 -1.4(6) . . . . ?
C118 C119 C120 C321 -1.4(6) . . . . ?
C118 C119 C120 C421 -1.4(6) . . . . ?
C120 C521 C122 C123 1.3(7) . . . . ?
C120 C121 C122 C123 1.3(7) . . . . ?
C120 C221 C122 C123 1.3(7) . . . . ?
F3" C321 C122 C123 179.2(12) . . . . ?
C120 C321 C122 C123 1.3(7) . . . . ?
C120 C421 C122 C123 1.3(7) . . . . ?
C521 C122 C123 C118 1.1(7) . . . . ?
C121 C122 C123 C118 1.1(7) . . . . ?
C221 C122 C123 C118 1.1(7) . . . . ?
C321 C122 C123 C118 1.1(7) . . . . ?
C421 C122 C123 C118 1.1(7) . . . . ?
C119 C118 C123 C122 -3.5(6) . . . . ?
C87 C118 C123 C122 177.4(4) . . . . ?
C128 C124 C125 C126 -0.9(4) . . . . ?
C129 C124 C125 C126 118.6(4) . . . . ?
C135 C124 C125 C126 -114.7(4) . . . . ?
C128 C124 C125 C141 -176.4(3) . . . . ?
C129 C124 C125 C141 -57.0(5) . . . . ?
C135 C124 C125 C141 69.7(5) . . . . ?
C141 C125 C126 C147 -5.7(7) . . . . ?
C124 C125 C126 C147 179.1(4) . . . . ?
C141 C125 C126 C127 176.1(4) . . . . ?
C124 C125 C126 C127 0.9(4) . . . . ?
C125 C126 C127 C128 -0.5(5) . . . . ?
C147 C126 C127 C128 -178.8(4) . . . . ?
C125 C126 C127 C153 179.3(4) . . . . ?
C147 C126 C127 C153 1.0(6) . . . . ?
C126 C127 C128 C159 174.2(4) . . . . ?
C153 C127 C128 C159 -5.6(7) . . . . ?
C126 C127 C128 C124 -0.1(4) . . . . ?
C153 C127 C128 C124 -179.9(4) . . . . ?
C125 C124 C128 C127 0.5(4) . . . . ?
C129 C124 C128 C127 -114.3(4) . . . . ?
C135 C124 C128 C127 117.1(4) . . . . ?
C125 C124 C128 C159 -174.0(4) . . . . ?
C129 C124 C128 C159 71.2(5) . . . . ?
C135 C124 C128 C159 -57.4(5) . . . . ?
C125 C124 C129 C134 81.9(5) . . . . ?
C128 C124 C129 C134 -165.7(4) . . . . ?
C135 C124 C129 C134 -41.7(5) . . . . ?
C125 C124 C129 C130 -94.6(4) . . . . ?
C128 C124 C129 C130 17.9(5) . . . . ?
C135 C124 C129 C130 141.8(4) . . . . ?
C134 C129 C130 C131 3.7(6) . . . . ?
C124 C129 C130 C131 -179.6(4) . . . . ?
C129 C130 C131 C332 -0.9(7) . . . . ?
C129 C130 C131 C232 -0.9(7) . . . . ?
C129 C130 C131 C132 -0.9(7) . . . . ?
C130 C131 C132 F4 175.3(5) . . . . ?
C130 C131 C132 C133 -2.0(7) . . . . ?
C130 C131 C232 C133 -2.0(7) . . . . ?
C130 C131 C332 C133 -2.0(7) . . . . ?
C131 C332 C133 C134 1.9(7) . . . . ?
F4 C132 C133 C134 -175.6(5) . . . . ?
C131 C132 C133 C134 1.9(7) . . . . ?
C131 C232 C133 C134 1.9(7) . . . . ?
C332 C133 C134 C129 1.1(7) . . . . ?
C132 C133 C134 C129 1.1(7) . . . . ?
C232 C133 C134 C129 1.1(7) . . . . ?
C130 C129 C134 C133 -3.8(6) . . . . ?
C124 C129 C134 C133 179.6(4) . . . . ?
C125 C124 C135 C136 -136.2(4) . . . . ?
C128 C124 C135 C136 112.5(4) . . . . ?
C129 C124 C135 C136 -14.7(6) . . . . ?
C125 C124 C135 C140 44.1(5) . . . . ?
C128 C124 C135 C140 -67.1(5) . . . . ?
C129 C124 C135 C140 165.7(4) . . . . ?
C140 C135 C136 C137 -3.3(6) . . . . ?
C124 C135 C136 C137 177.0(4) . . . . ?
C139 C338 C137 C136 0.3(7) . . . . ?
C139 C138 C137 C136 0.3(7) . . . . ?
F4' C238 C137 C136 178.8(8) . . . . ?
C139 C238 C137 C136 0.3(7) . . . . ?
C135 C136 C137 C338 2.0(7) . . . . ?
C135 C136 C137 C138 2.0(7) . . . . ?
C135 C136 C137 C238 2.0(7) . . . . ?
C137 C338 C139 C140 -1.1(8) . . . . ?
C137 C138 C139 C140 -1.1(8) . . . . ?
F4' C238 C139 C140 -179.5(8) . . . . ?
C137 C238 C139 C140 -1.1(8) . . . . ?
C338 C139 C140 C135 -0.4(8) . . . . ?
C138 C139 C140 C135 -0.4(8) . . . . ?
C238 C139 C140 C135 -0.4(8) . . . . ?
C136 C135 C140 C139 2.5(7) . . . . ?
C124 C135 C140 C139 -177.8(4) . . . . ?
C126 C125 C141 C146 -46.0(6) . . . . ?
C124 C125 C141 C146 128.7(4) . . . . ?
C126 C125 C141 C142 134.5(4) . . . . ?
C124 C125 C141 C142 -50.9(5) . . . . ?
C146 C141 C142 C143 -0.6(6) . . . . ?
C125 C141 C142 C143 179.0(4) . . . . ?
C141 C142 C143 C144 0.6(6) . . . . ?
C142 C143 C144 C145 -0.4(6) . . . . ?
C143 C144 C145 C146 0.2(6) . . . . ?
C144 C145 C146 C141 -0.2(6) . . . . ?
C142 C141 C146 C145 0.4(6) . . . . ?
C125 C141 C146 C145 -179.2(4) . . . . ?
C125 C126 C147 C148 -49.6(6) . . . . ?
C127 C126 C147 C148 128.3(4) . . . . ?
C125 C126 C147 C152 132.3(4) . . . . ?
C127 C126 C147 C152 -49.8(6) . . . . ?
C152 C147 C148 C149 -1.3(6) . . . . ?
C126 C147 C148 C149 -179.4(4) . . . . ?
C147 C148 C149 C150 0.7(7) . . . . ?
C148 C149 C150 C151 0.6(7) . . . . ?
C149 C150 C151 C152 -1.2(7) . . . . ?
C150 C151 C152 C147 0.6(7) . . . . ?
C148 C147 C152 C151 0.7(6) . . . . ?
C126 C147 C152 C151 178.8(4) . . . . ?
C128 C127 C153 C158 -64.1(6) . . . . ?
C126 C127 C153 C158 116.1(4) . . . . ?
C128 C127 C153 C154 119.8(5) . . . . ?
C126 C127 C153 C154 -60.0(5) . . . . ?
C158 C153 C154 C155 0.4(6) . . . . ?
C127 C153 C154 C155 176.6(4) . . . . ?
C153 C154 C155 C156 -0.8(7) . . . . ?
C154 C155 C156 C157 -0.1(7) . . . . ?
C155 C156 C157 C158 1.4(7) . . . . ?
C156 C157 C158 C153 -1.7(7) . . . . ?
C154 C153 C158 C157 0.8(6) . . . . ?
C127 C153 C158 C157 -175.4(4) . . . . ?
C127 C128 C159 C160 -34.7(7) . . . . ?
C124 C128 C159 C160 138.8(5) . . . . ?
C127 C128 C159 C164 146.1(5) . . . . ?
C124 C128 C159 C164 -40.4(6) . . . . ?
C164 C159 C160 C161 -2.1(9) . . . . ?
C128 C159 C160 C161 178.7(6) . . . . ?
F4" C362 C161 C160 179.7(10) . . . . ?
C163 C362 C161 C160 2.9(10) . . . . ?
C163 C162 C161 C160 2.9(10) . . . . ?
C163 C262 C161 C160 2.9(10) . . . . ?
C159 C160 C161 C362 -1.1(11) . . . . ?
C159 C160 C161 C162 -1.1(11) . . . . ?
C159 C160 C161 C262 -1.1(11) . . . . ?
F4" C362 C163 C164 -178.0(10) . . . . ?
C161 C362 C163 C164 -1.4(9) . . . . ?
C161 C162 C163 C164 -1.4(9) . . . . ?
C161 C262 C163 C164 -1.4(9) . . . . ?
C160 C159 C164 C163 3.7(8) . . . . ?
C128 C159 C164 C163 -177.1(5) . . . . ?
C362 C163 C164 C159 -2.0(8) . . . . ?
C162 C163 C164 C159 -2.0(8) . . . . ?
C262 C163 C164 C159 -2.0(8) . . . . ?
