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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/1/57/16/1571642.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_1571642
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 H28'
_chemical_formula_weight         520.63
_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 space'
_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                90.8439(16)
_cell_angle_beta                 106.9556(14)
_cell_angle_gamma                109.2957(14)
_cell_formula_units_Z            2
_cell_length_a                   9.6243(3)
_cell_length_b                   11.6276(5)
_cell_length_c                   13.5153(6)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.60
_cell_volume                     1355.07(10)
_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_detector_area_resol_mean 768x1024
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8-Venture Photon III detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44286
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_min         3.183
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       plate
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0478
_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)+(0.0719P)²+0.3685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1300
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5655
_reflns_number_total             6677
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02458c2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 1571637--1571645.cif.'
_cod_original_cell_volume        1355.07(9)
_cod_database_code               1571642
_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   0.996
_exptl_absorpt_special_details
;
SADABS-2016/2 Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
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 0.31776(12) 0.25046(10) 0.68342(8) 0.0195(2) Uani 1 1 d . . . . .
C2 C 0.26733(13) 0.36103(10) 0.69035(8) 0.0204(2) Uani 1 1 d . . . . .
C3 C 0.38654(13) 0.45694(10) 0.75625(8) 0.0205(2) Uani 1 1 d . . . . .
C4 C 0.52085(12) 0.41703(10) 0.80003(8) 0.0200(2) Uani 1 1 d . . . . .
C5 C 0.48335(12) 0.29945(10) 0.76189(8) 0.0195(2) Uani 1 1 d . . . . .
C6 C 0.21446(12) 0.14049(10) 0.72162(9) 0.0223(2) Uani 1 1 d . . . . .
C7 C 0.21742(14) 0.15289(12) 0.82512(10) 0.0277(2) Uani 1 1 d . . . . .
H7 H 0.282424 0.227330 0.868966 0.033 Uiso 1 1 calc R U . . .
C8 C 0.12660(16) 0.05787(14) 0.86483(12) 0.0369(3) Uani 1 1 d . . . . .
H8 H 0.131182 0.067284 0.935776 0.044 Uiso 1 1 calc R U . . .
C9 C 0.02913(16) -0.05082(13) 0.80152(14) 0.0419(4) Uani 1 1 d . . . . .
H9 H -0.031777 -0.116338 0.829030 0.050 Uiso 1 1 calc R U . . .
C10 C 0.02167(15) -0.06265(12) 0.69842(13) 0.0383(3) Uani 1 1 d . . . . .
H10 H -0.046968 -0.135924 0.654172 0.046 Uiso 1 1 calc R U . . .
C11 C 0.11373(14) 0.03173(11) 0.65846(11) 0.0297(3) Uani 1 1 d . . . . .
H11 H 0.107880 0.021945 0.587280 0.036 Uiso 1 1 calc R U . . .
C12 C 0.33537(12) 0.22627(10) 0.57629(8) 0.0221(2) Uani 1 1 d . . . . .
C13 C 0.35892(14) 0.11989(12) 0.54761(9) 0.0292(3) Uani 1 1 d . . . . .
H13 H 0.355168 0.057597 0.592505 0.035 Uiso 1 1 calc R U . . .
C14 C 0.38777(16) 0.10396(14) 0.45429(10) 0.0368(3) Uani 1 1 d . . . . .
H14 H 0.400726 0.030063 0.435332 0.044 Uiso 1 1 calc R U . . .
C15 C 0.39777(16) 0.19427(16) 0.38894(10) 0.0398(3) Uani 1 1 d . . . . .
H15 H 0.418136 0.183185 0.325465 0.048 Uiso 1 1 calc R U . . .
C16 C 0.37780(16) 0.30107(14) 0.41697(10) 0.0368(3) Uani 1 1 d . . . . .
H16 H 0.386041 0.364278 0.372936 0.044 Uiso 1 1 calc R U . . .
C17 C 0.34572(14) 0.31684(12) 0.50914(9) 0.0283(3) Uani 1 1 d . . . . .
H17 H 0.330623 0.390260 0.526703 0.034 Uiso 1 1 calc R U . . .
C18 C 0.11888(13) 0.36955(10) 0.63924(8) 0.0219(2) Uani 1 1 d . . . . .
C19 C -0.00446(14) 0.27115(11) 0.57056(9) 0.0265(2) Uani 1 1 d . . . . .
H19 H 0.011931 0.197602 0.555180 0.032 Uiso 1 1 calc R U . . .
C20 C -0.14770(14) 0.28068(13) 0.52581(10) 0.0312(3) Uani 1 1 d . . . . .
H20 H -0.229459 0.213892 0.480081 0.037 Uiso 1 1 calc R U . . .
C21 C -0.17276(14) 0.38868(13) 0.54770(10) 0.0327(3) Uani 1 1 d . . . . .
H21 H -0.272313 0.394427 0.517977 0.039 Uiso 1 1 calc R U . . .
C22 C -0.05432(15) 0.48642(12) 0.61191(10) 0.0298(3) Uani 1 1 d . . . . .
H22 H -0.072969 0.559552 0.625144 0.036 Uiso 1 1 calc R U . . .
C23 C 0.09488(14) 0.48089(11) 0.65885(9) 0.0237(2) Uani 1 1 d . . . . .
C24 C 0.22333(14) 0.58508(11) 0.72434(9) 0.0242(2) Uani 1 1 d . . . . .
C25 C 0.20869(17) 0.70066(12) 0.73985(10) 0.0320(3) Uani 1 1 d . . . . .
H25 H 0.112539 0.710619 0.706400 0.038 Uiso 1 1 calc R U . . .
C26 C 0.32949(18) 0.79860(12) 0.80182(11) 0.0355(3) Uani 1 1 d . . . . .
H26 H 0.316467 0.875203 0.810610 0.043 Uiso 1 1 calc R U . . .
C27 C 0.47127(17) 0.78592(11) 0.85190(10) 0.0327(3) Uani 1 1 d . . . . .
H27 H 0.554130 0.853504 0.895890 0.039 Uiso 1 1 calc R U . . .
C28 C 0.49186(15) 0.67580(11) 0.83793(10) 0.0271(2) Uani 1 1 d . . . . .
H28 H 0.589443 0.668424 0.871797 0.032 Uiso 1 1 calc R U . . .
C29 C 0.36947(13) 0.57351(10) 0.77377(9) 0.0222(2) Uani 1 1 d . . . . .
C30 C 0.67456(12) 0.49154(10) 0.87460(8) 0.0206(2) Uani 1 1 d . . . . .
C31 C 0.79862(14) 0.54923(12) 0.83854(10) 0.0295(3) Uani 1 1 d . . . . .
H31 H 0.785507 0.540032 0.766077 0.035 Uiso 1 1 calc R U . . .
C32 C 0.94186(15) 0.62034(13) 0.90804(12) 0.0374(3) Uani 1 1 d . . . . .
H32 H 1.025761 0.660300 0.882750 0.045 Uiso 1 1 calc R U . . .
C33 C 0.96255(15) 0.63306(12) 1.01342(11) 0.0365(3) Uani 1 1 d . . . . .
H33 H 1.060601 0.681578 1.060651 0.044 Uiso 1 1 calc R U . . .
C34 C 0.84048(16) 0.57516(12) 1.05035(10) 0.0332(3) Uani 1 1 d . . . . .
H34 H 0.854688 0.583919 1.122990 0.040 Uiso 1 1 calc R U . . .
C35 C 0.69723(14) 0.50426(11) 0.98138(9) 0.0268(2) Uani 1 1 d . . . . .
H35 H 0.613966 0.464086 1.007184 0.032 Uiso 1 1 calc R U . . .
C36 C 0.58167(12) 0.22326(10) 0.79512(8) 0.0198(2) Uani 1 1 d . . . . .
C37 C 0.59044(13) 0.17553(11) 0.88998(9) 0.0241(2) Uani 1 1 d . . . . .
H37 H 0.533337 0.192188 0.931561 0.029 Uiso 1 1 calc R U . . .
C38 C 0.68127(14) 0.10416(11) 0.92445(10) 0.0284(3) Uani 1 1 d . . . . .
H38 H 0.685732 0.071980 0.989054 0.034 Uiso 1 1 calc R U . . .
C39 C 0.76536(14) 0.07987(11) 0.86467(10) 0.0296(3) Uani 1 1 d . . . . .
H39 H 0.825866 0.029534 0.887448 0.036 Uiso 1 1 calc R U . . .
C40 C 0.76130(14) 0.12890(12) 0.77174(10) 0.0300(3) Uani 1 1 d . . . . .
H40 H 0.820717 0.113558 0.731403 0.036 Uiso 1 1 calc R U . . .
C41 C 0.67045(13) 0.20062(11) 0.73718(9) 0.0263(2) Uani 1 1 d . . . . .
H41 H 0.668828 0.234525 0.673503 0.032 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'
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
C2 C1 C12 111.95(9) . . ?
C2 C1 C6 109.99(9) . . ?
C12 C1 C6 116.26(9) . . ?
C2 C1 C5 100.80(8) . . ?
C12 C1 C5 106.44(8) . . ?
C6 C1 C5 110.22(9) . . ?
C3 C2 C18 122.08(10) . . ?
C3 C2 C1 110.33(9) . . ?
C18 C2 C1 127.58(10) . . ?
C2 C3 C29 121.11(10) . . ?
C2 C3 C4 108.79(9) . . ?
C29 C3 C4 130.10(10) . . ?
C5 C4 C3 109.23(9) . . ?
C5 C4 C30 123.73(10) . . ?
C3 C4 C30 127.04(9) . . ?
C4 C5 C36 125.26(10) . . ?
C4 C5 C1 110.74(9) . . ?
C36 C5 C1 123.87(9) . . ?
C11 C6 C7 118.09(11) . . ?
C11 C6 C1 124.24(11) . . ?
C7 C6 C1 117.62(10) . . ?
C8 C7 C6 120.83(12) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.40(13) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 119.27(12) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 120.59(13) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C6 120.78(13) . . ?
C10 C11 H11 119.6 . . ?
C6 C11 H11 119.6 . . ?
C17 C12 C13 117.61(11) . . ?
C17 C12 C1 120.47(10) . . ?
C13 C12 C1 121.54(10) . . ?
C14 C13 C12 120.92(12) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 120.73(13) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.15(12) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 120.56(13) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 121.00(12) . . ?
C16 C17 H17 119.5 . . ?
C12 C17 H17 119.5 . . ?
C19 C18 C23 119.13(10) . . ?
C19 C18 C2 122.39(10) . . ?
C23 C18 C2 118.48(10) . . ?
C20 C19 C18 120.91(12) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 119.95(12) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.33(11) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 121.56(12) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C18 118.06(11) . . ?
C22 C23 C24 122.31(11) . . ?
C18 C23 C24 119.62(10) . . ?
C25 C24 C29 117.87(11) . . ?
C25 C24 C23 121.81(11) . . ?
C29 C24 C23 120.31(10) . . ?
C26 C25 C24 121.79(12) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C27 120.06(12) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.27(12) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.81(12) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C24 119.16(10) . . ?
C28 C29 C3 122.60(11) . . ?
C24 C29 C3 118.23(10) . . ?
C31 C30 C35 118.86(10) . . ?
C31 C30 C4 120.26(10) . . ?
C35 C30 C4 120.87(10) . . ?
C30 C31 C32 120.33(11) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 120.27(12) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 119.95(12) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 120.05(12) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C30 120.53(11) . . ?
C34 C35 H35 119.7 . . ?
C30 C35 H35 119.7 . . ?
C41 C36 C37 118.33(10) . . ?
C41 C36 C5 122.72(10) . . ?
C37 C36 C5 118.92(10) . . ?
C38 C37 C36 120.97(11) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C39 C38 C37 119.93(11) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C38 119.96(11) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.15(11) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C36 120.62(11) . . ?
C40 C41 H41 119.7 . . ?
C36 C41 H41 119.7 . . ?
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 C2 1.5273(14) . ?
C1 C12 1.5384(15) . ?
C1 C6 1.5391(15) . ?
C1 C5 1.5445(14) . ?
C2 C3 1.3720(15) . ?
C2 C18 1.4311(15) . ?
C3 C29 1.4424(15) . ?
C3 C4 1.4816(15) . ?
C4 C5 1.3453(15) . ?
C4 C30 1.4874(15) . ?
C5 C36 1.4832(14) . ?
C6 C11 1.3939(16) . ?
C6 C7 1.3952(17) . ?
C7 C8 1.3876(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.3911(19) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.3979(17) . ?
C12 C13 1.3979(16) . ?
C13 C14 1.3905(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.3912(18) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.4171(16) . ?
C18 C23 1.4223(16) . ?
C19 C20 1.3767(16) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.4140(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.4559(17) . ?
C24 C25 1.4157(16) . ?
C24 C29 1.4221(16) . ?
C25 C26 1.371(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.3773(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.4149(16) . ?
C28 H28 0.9500 . ?
C30 C31 1.3903(16) . ?
C30 C35 1.3931(15) . ?
C31 C32 1.3910(18) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.3878(17) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.3947(15) . ?
C36 C37 1.3956(16) . ?
C37 C38 1.3869(16) . ?
C37 H37 0.9500 . ?
C38 C39 1.3833(18) . ?
C38 H38 0.9500 . ?
C39 C40 1.3824(19) . ?
C39 H39 0.9500 . ?
C40 C41 1.3904(17) . ?
C40 H40 0.9500 . ?
C41 H41 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
C12 C1 C2 C3 -109.82(10) . . . . ?
C6 C1 C2 C3 119.32(10) . . . . ?
C5 C1 C2 C3 2.97(11) . . . . ?
C12 C1 C2 C18 71.11(14) . . . . ?
C6 C1 C2 C18 -59.75(14) . . . . ?
C5 C1 C2 C18 -176.09(10) . . . . ?
C18 C2 C3 C29 -2.63(17) . . . . ?
C1 C2 C3 C29 178.24(9) . . . . ?
C18 C2 C3 C4 177.29(10) . . . . ?
C1 C2 C3 C4 -1.84(12) . . . . ?
C2 C3 C4 C5 -0.33(13) . . . . ?
C29 C3 C4 C5 179.59(11) . . . . ?
C2 C3 C4 C30 179.83(10) . . . . ?
C29 C3 C4 C30 -0.25(18) . . . . ?
C3 C4 C5 C36 -173.73(10) . . . . ?
C30 C4 C5 C36 6.12(17) . . . . ?
C3 C4 C5 C1 2.33(12) . . . . ?
C30 C4 C5 C1 -177.82(10) . . . . ?
C2 C1 C5 C4 -3.21(11) . . . . ?
C12 C1 C5 C4 113.74(10) . . . . ?
C6 C1 C5 C4 -119.38(10) . . . . ?
C2 C1 C5 C36 172.92(10) . . . . ?
C12 C1 C5 C36 -70.14(12) . . . . ?
C6 C1 C5 C36 56.74(13) . . . . ?
C2 C1 C6 C11 114.78(12) . . . . ?
C12 C1 C6 C11 -13.76(15) . . . . ?
C5 C1 C6 C11 -134.96(11) . . . . ?
C2 C1 C6 C7 -62.40(12) . . . . ?
C12 C1 C6 C7 169.06(10) . . . . ?
C5 C1 C6 C7 47.86(13) . . . . ?
C11 C6 C7 C8 2.23(17) . . . . ?
C1 C6 C7 C8 179.59(10) . . . . ?
C6 C7 C8 C9 -1.00(19) . . . . ?
C7 C8 C9 C10 -1.0(2) . . . . ?
C8 C9 C10 C11 1.8(2) . . . . ?
C9 C10 C11 C6 -0.50(19) . . . . ?
C7 C6 C11 C10 -1.49(17) . . . . ?
C1 C6 C11 C10 -178.65(11) . . . . ?
C2 C1 C12 C17 16.50(14) . . . . ?
C6 C1 C12 C17 144.08(10) . . . . ?
C5 C1 C12 C17 -92.74(12) . . . . ?
C2 C1 C12 C13 -170.76(10) . . . . ?
C6 C1 C12 C13 -43.18(14) . . . . ?
C5 C1 C12 C13 80.00(13) . . . . ?
C17 C12 C13 C14 -1.55(18) . . . . ?
C1 C12 C13 C14 -174.49(11) . . . . ?
C12 C13 C14 C15 1.7(2) . . . . ?
C13 C14 C15 C16 -0.4(2) . . . . ?
C14 C15 C16 C17 -0.9(2) . . . . ?
C15 C16 C17 C12 1.0(2) . . . . ?
C13 C12 C17 C16 0.22(17) . . . . ?
C1 C12 C17 C16 173.24(11) . . . . ?
C3 C2 C18 C19 179.58(10) . . . . ?
C1 C2 C18 C19 -1.45(18) . . . . ?
C3 C2 C18 C23 -0.72(16) . . . . ?
C1 C2 C18 C23 178.24(10) . . . . ?
C23 C18 C19 C20 -2.24(17) . . . . ?
C2 C18 C19 C20 177.45(11) . . . . ?
C18 C19 C20 C21 0.21(19) . . . . ?
C19 C20 C21 C22 1.39(19) . . . . ?
C20 C21 C22 C23 -0.91(19) . . . . ?
C21 C22 C23 C18 -1.12(17) . . . . ?
C21 C22 C23 C24 177.87(11) . . . . ?
C19 C18 C23 C22 2.65(16) . . . . ?
C2 C18 C23 C22 -177.05(10) . . . . ?
C19 C18 C23 C24 -176.37(10) . . . . ?
C2 C18 C23 C24 3.93(16) . . . . ?
C22 C23 C24 C25 -3.83(17) . . . . ?
C18 C23 C24 C25 175.14(10) . . . . ?
C22 C23 C24 C29 177.13(10) . . . . ?
C18 C23 C24 C29 -3.90(16) . . . . ?
C29 C24 C25 C26 -1.18(18) . . . . ?
C23 C24 C25 C26 179.75(11) . . . . ?
C24 C25 C26 C27 -0.2(2) . . . . ?
C25 C26 C27 C28 1.2(2) . . . . ?
C26 C27 C28 C29 -0.76(19) . . . . ?
C27 C28 C29 C24 -0.69(17) . . . . ?
C27 C28 C29 C3 179.39(11) . . . . ?
C25 C24 C29 C28 1.62(16) . . . . ?
C23 C24 C29 C28 -179.30(10) . . . . ?
C25 C24 C29 C3 -178.46(10) . . . . ?
C23 C24 C29 C3 0.62(16) . . . . ?
C2 C3 C29 C28 -177.44(10) . . . . ?
C4 C3 C29 C28 2.65(18) . . . . ?
C2 C3 C29 C24 2.64(16) . . . . ?
C4 C3 C29 C24 -177.27(10) . . . . ?
C5 C4 C30 C31 82.75(15) . . . . ?
C3 C4 C30 C31 -97.42(14) . . . . ?
C5 C4 C30 C35 -96.87(14) . . . . ?
C3 C4 C30 C35 82.96(15) . . . . ?
C35 C30 C31 C32 -1.27(19) . . . . ?
C4 C30 C31 C32 179.10(12) . . . . ?
C30 C31 C32 C33 0.8(2) . . . . ?
C31 C32 C33 C34 -0.1(2) . . . . ?
C32 C33 C34 C35 0.0(2) . . . . ?
C33 C34 C35 C30 -0.5(2) . . . . ?
C31 C30 C35 C34 1.16(18) . . . . ?
C4 C30 C35 C34 -179.21(11) . . . . ?
C4 C5 C36 C41 -101.30(14) . . . . ?
C1 C5 C36 C41 83.14(14) . . . . ?
C4 C5 C36 C37 76.40(15) . . . . ?
C1 C5 C36 C37 -99.16(13) . . . . ?
C41 C36 C37 C38 -1.98(17) . . . . ?
C5 C36 C37 C38 -179.78(10) . . . . ?
C36 C37 C38 C39 0.29(18) . . . . ?
C37 C38 C39 C40 1.36(19) . . . . ?
C38 C39 C40 C41 -1.27(19) . . . . ?
C39 C40 C41 C36 -0.47(19) . . . . ?
C37 C36 C41 C40 2.07(17) . . . . ?
C5 C36 C41 C40 179.77(11) . . . . ?
