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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/1/57/16/1571639.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_1571639
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_moiety         'C47 H38'
_chemical_formula_sum            'C47 H38'
_chemical_formula_weight         602.77
_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
_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                100.650(2)
_cell_angle_beta                 106.0590(19)
_cell_angle_gamma                91.5785(19)
_cell_formula_units_Z            2
_cell_length_a                   10.6181(5)
_cell_length_b                   10.9815(6)
_cell_length_c                   16.4791(9)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.51
_cell_volume                     1808.41(17)
_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 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8-Venture Photon III-C14 detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            85443
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_min         2.511
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.7374
_exptl_absorpt_correction_T_min  0.6944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         8989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0575
_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)+(0.0897P)²+0.4366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5588
_reflns_number_total             8989
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02458c2.cif
_cod_data_source_block           6c
_cod_depositor_comments
'Adding full bibliography for 1571637--1571645.cif.'
_cod_original_cell_volume        1808.41(16)
_cod_database_code               1571639
_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   0.975
_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 0.38289(18) 0.62735(15) 0.19797(11) 0.0322(4) Uani 1 1 d . . . . .
C2 C 0.33696(18) 0.75353(15) 0.17916(11) 0.0319(4) Uani 1 1 d . . . . .
C3 C 0.29306(17) 0.81605(15) 0.24456(11) 0.0299(4) Uani 1 1 d . . . . .
C4 C 0.31789(17) 0.74521(15) 0.31463(11) 0.0292(4) Uani 1 1 d . . . . .
C5 C 0.34989(17) 0.62891(15) 0.28384(11) 0.0316(4) Uani 1 1 d . . . . .
C6 C 0.53313(18) 0.62463(17) 0.21675(11) 0.0357(4) Uani 1 1 d . . . . .
C7 C 0.5959(2) 0.5153(2) 0.22469(16) 0.0527(6) Uani 1 1 d . . . . .
H7 H 0.544618 0.439850 0.217984 0.063 Uiso 1 1 calc R U . . .
C8 C 0.7307(2) 0.5146(2) 0.24205(19) 0.0654(7) Uani 1 1 d . . . . .
H8 H 0.769813 0.438433 0.246691 0.079 Uiso 1 1 calc R U . . .
C9 C 0.8100(2) 0.6210(2) 0.25281(18) 0.0613(6) Uani 1 1 d . . . . .
C10 C 0.7496(2) 0.7304(2) 0.24874(17) 0.0562(6) Uani 1 1 d . . . . .
H10 H 0.801994 0.806107 0.258586 0.067 Uiso 1 1 calc R U . . .
C11 C 0.6142(2) 0.73222(18) 0.23063(13) 0.0428(5) Uani 1 1 d . . . . .
H11 H 0.576018 0.809080 0.227649 0.051 Uiso 1 1 calc R U . . .
C12 C 0.9560(3) 0.6169(3) 0.2658(3) 0.1059(13) Uani 1 1 d . . . . .
H12A H 0.973452 0.536625 0.235383 0.159 Uiso 1 1 calc R U . . .
H12B H 1.001189 0.627369 0.327491 0.159 Uiso 1 1 calc R U . . .
H12C H 0.988081 0.684059 0.243050 0.159 Uiso 1 1 calc R U . . .
C13 C 0.30266(18) 0.52199(16) 0.12486(11) 0.0337(4) Uani 1 1 d . . . . .
C14 C 0.3528(2) 0.44996(18) 0.06447(13) 0.0446(5) Uani 1 1 d . . . . .
H14 H 0.442578 0.464385 0.066963 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2731(2) 0.35670(19) 0.00019(14) 0.0509(5) Uani 1 1 d . . . . .
H15 H 0.309791 0.308408 -0.040294 0.061 Uiso 1 1 calc R U . . .
C16 C 0.1422(2) 0.33287(18) -0.00603(13) 0.0442(5) Uani 1 1 d . . . . .
C17 C 0.0914(2) 0.40667(18) 0.05300(13) 0.0423(5) Uani 1 1 d . . . . .
H17 H 0.001043 0.393505 0.049497 0.051 Uiso 1 1 calc R U . . .
C18 C 0.17026(19) 0.49953(17) 0.11719(12) 0.0379(4) Uani 1 1 d . . . . .
H18 H 0.132780 0.548854 0.156793 0.045 Uiso 1 1 calc R U . . .
C19 C 0.0554(3) 0.2308(2) -0.07399(15) 0.0603(6) Uani 1 1 d . . . . .
H19A H 0.038909 0.161362 -0.047507 0.090 Uiso 1 1 calc R U . . .
H19B H 0.099070 0.202055 -0.118365 0.090 Uiso 1 1 calc R U . . .
H19C H -0.028384 0.262594 -0.100318 0.090 Uiso 1 1 calc R U . . .
C20 C 0.33512(18) 0.80626(16) 0.10512(11) 0.0337(4) Uani 1 1 d . . . . .
C21 C 0.3888(2) 0.74929(18) 0.03922(12) 0.0419(4) Uani 1 1 d . . . . .
H21 H 0.425259 0.671663 0.042250 0.050 Uiso 1 1 calc R U . . .
C22 C 0.3888(2) 0.8049(2) -0.02927(12) 0.0457(5) Uani 1 1 d . . . . .
H22 H 0.424168 0.764136 -0.073102 0.055 Uiso 1 1 calc R U . . .
C23 C 0.3377(2) 0.92059(19) -0.03554(12) 0.0435(5) Uani 1 1 d . . . . .
C24 C 0.2860(2) 0.97710(18) 0.02845(12) 0.0402(4) Uani 1 1 d . . . . .
H24 H 0.252158 1.055779 0.025070 0.048 Uiso 1 1 calc R U . . .
C25 C 0.28132(18) 0.92264(17) 0.09907(11) 0.0347(4) Uani 1 1 d . . . . .
C26 C 0.21616(18) 0.97880(15) 0.16231(11) 0.0327(4) Uani 1 1 d . . . . .
C27 C 0.14015(19) 1.08157(17) 0.15098(12) 0.0375(4) Uani 1 1 d . . . . .
H27 H 0.142129 1.122601 0.105346 0.045 Uiso 1 1 calc R U . . .
C28 C 0.06363(19) 1.12420(17) 0.20347(13) 0.0402(4) Uani 1 1 d . . . . .
C29 C 0.05860(19) 1.06082(17) 0.26891(13) 0.0395(4) Uani 1 1 d . . . . .
H29 H 0.001452 1.085156 0.303234 0.047 Uiso 1 1 calc R U . . .
C30 C 0.13487(19) 0.96411(17) 0.28430(12) 0.0360(4) Uani 1 1 d . . . . .
H30 H 0.131248 0.924074 0.330115 0.043 Uiso 1 1 calc R U . . .
C31 C 0.21842(17) 0.92297(15) 0.23360(11) 0.0314(4) Uani 1 1 d . . . . .
C32 C 0.3384(3) 0.9802(2) -0.11061(13) 0.0558(6) Uani 1 1 d . . . . .
H32A H 0.264312 0.942742 -0.160365 0.084 Uiso 1 1 calc R U . . .
H32B H 0.421034 0.967056 -0.125223 0.084 Uiso 1 1 calc R U . . .
H32C H 0.330198 1.069567 -0.095157 0.084 Uiso 1 1 calc R U . . .
C33 C -0.0144(2) 1.2359(2) 0.19156(16) 0.0558(6) Uani 1 1 d . . . . .
H33A H 0.045982 1.311299 0.208227 0.084 Uiso 1 1 calc R U . . .
H33B H -0.074164 1.242772 0.227755 0.084 Uiso 1 1 calc R U . . .
H33C H -0.065450 1.226145 0.130962 0.084 Uiso 1 1 calc R U . . .
C34 C 0.32375(17) 0.78337(15) 0.40399(11) 0.0302(4) Uani 1 1 d . . . . .
C35 C 0.33673(18) 0.90942(16) 0.44616(11) 0.0339(4) Uani 1 1 d . . . . .
H35 H 0.334090 0.972584 0.413491 0.041 Uiso 1 1 calc R U . . .
C36 C 0.3530(2) 0.94257(17) 0.53268(12) 0.0394(4) Uani 1 1 d . . . . .
H36 H 0.362748 1.028139 0.559199 0.047 Uiso 1 1 calc R U . . .
C37 C 0.3555(2) 0.85200(18) 0.58312(12) 0.0426(5) Uani 1 1 d . . . . .
C38 C 0.3467(2) 0.72887(17) 0.54365(12) 0.0398(4) Uani 1 1 d . . . . .
H38 H 0.349774 0.667066 0.577431 0.048 Uiso 1 1 calc R U . . .
C39 C 0.33344(18) 0.69115(15) 0.45508(11) 0.0327(4) Uani 1 1 d . . . . .
C40 C 0.33685(18) 0.56154(15) 0.41553(11) 0.0335(4) Uani 1 1 d . . . . .
C41 C 0.3301(2) 0.46516(17) 0.46048(13) 0.0395(4) Uani 1 1 d . . . . .
H41 H 0.322265 0.486248 0.517335 0.047 Uiso 1 1 calc R U . . .
C42 C 0.3344(2) 0.34208(17) 0.42570(13) 0.0420(5) Uani 1 1 d . . . . .
C43 C 0.3455(2) 0.31285(17) 0.34161(13) 0.0432(5) Uani 1 1 d . . . . .
H43 H 0.347332 0.228269 0.315928 0.052 Uiso 1 1 calc R U . . .
C44 C 0.3538(2) 0.40345(17) 0.29528(12) 0.0394(4) Uani 1 1 d . . . . .
H44 H 0.361385 0.380377 0.238472 0.047 Uiso 1 1 calc R U . . .
C45 C 0.35112(18) 0.53052(15) 0.33108(11) 0.0333(4) Uani 1 1 d . . . . .
C46 C 0.3727(3) 0.8899(2) 0.67858(14) 0.0628(7) Uani 1 1 d . . . . .
H46A H 0.459025 0.935457 0.706890 0.094 Uiso 1 1 calc R U . . .
H46B H 0.366511 0.815542 0.702676 0.094 Uiso 1 1 calc R U . . .
H46C H 0.303643 0.943386 0.688174 0.094 Uiso 1 1 calc R U . . .
C47 C 0.3281(2) 0.24273(19) 0.47637(15) 0.0521(5) Uani 1 1 d . . . . .
H47A H 0.405205 0.194823 0.479607 0.078 Uiso 1 1 calc R U . . .
H47B H 0.247967 0.187210 0.447852 0.078 Uiso 1 1 calc R U . . .
H47C H 0.326885 0.281345 0.534703 0.078 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 C6 111.77(15) . . ?
C2 C1 C13 109.46(14) . . ?
C6 C1 C13 114.43(14) . . ?
C2 C1 C5 100.44(13) . . ?
C6 C1 C5 107.34(14) . . ?
C13 C1 C5 112.53(14) . . ?
C3 C2 C20 120.93(15) . . ?
C3 C2 C1 110.59(15) . . ?
C20 C2 C1 128.48(15) . . ?
C2 C3 C31 120.80(15) . . ?
C2 C3 C4 108.79(14) . . ?
C31 C3 C4 129.79(15) . . ?
C5 C4 C34 120.64(15) . . ?
C5 C4 C3 108.45(15) . . ?
C34 C4 C3 130.65(15) . . ?
C4 C5 C45 120.71(16) . . ?
C4 C5 C1 109.78(14) . . ?
C45 C5 C1 129.50(15) . . ?
C11 C6 C7 116.29(18) . . ?
C11 C6 C1 121.49(16) . . ?
C7 C6 C1 122.15(17) . . ?
C8 C7 C6 121.4(2) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C9 C8 C7 121.9(2) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 117.1(2) . . ?
C8 C9 C12 121.1(2) . . ?
C10 C9 C12 121.8(2) . . ?
C9 C10 C11 121.5(2) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C6 121.65(19) . . ?
C10 C11 H11 119.2 . . ?
C6 C11 H11 119.2 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 117.46(17) . . ?
C18 C13 C1 117.99(16) . . ?
C14 C13 C1 124.53(17) . . ?
C13 C14 C15 120.8(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 121.56(19) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 117.65(18) . . ?
C15 C16 C19 122.2(2) . . ?
C17 C16 C19 120.1(2) . . ?
C16 C17 C18 121.0(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 121.48(18) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 118.37(16) . . ?
C21 C20 C2 122.77(16) . . ?
C25 C20 C2 118.83(16) . . ?
C22 C21 C20 120.96(18) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 121.34(18) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 118.15(18) . . ?
C24 C23 C32 121.06(19) . . ?
C22 C23 C32 120.78(19) . . ?
C23 C24 C25 122.60(18) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C20 118.57(17) . . ?
C24 C25 C26 121.77(16) . . ?
C20 C25 C26 119.56(16) . . ?
C27 C26 C31 118.19(16) . . ?
C27 C26 C25 122.03(16) . . ?
C31 C26 C25 119.54(15) . . ?
C28 C27 C26 122.50(17) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C27 C28 C29 118.21(16) . . ?
C27 C28 C33 121.67(18) . . ?
C29 C28 C33 120.12(19) . . ?
C30 C29 C28 121.05(18) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 121.34(17) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C26 118.35(16) . . ?
C30 C31 C3 122.51(16) . . ?
C26 C31 C3 118.64(16) . . ?
C23 C32 H32A 109.5 . . ?
C23 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C23 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 117.91(15) . . ?
C35 C34 C4 123.07(15) . . ?
C39 C34 C4 118.55(15) . . ?
C36 C35 C34 121.60(16) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 120.99(17) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 118.21(17) . . ?
C38 C37 C46 121.30(18) . . ?
C36 C37 C46 120.45(18) . . ?
C37 C38 C39 122.42(17) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 H38 118.8 . . ?
C38 C39 C34 118.72(15) . . ?
C38 C39 C40 121.96(16) . . ?
C34 C39 C40 119.23(15) . . ?
C41 C40 C45 118.66(16) . . ?
C41 C40 C39 121.25(17) . . ?
C45 C40 C39 120.06(15) . . ?
C42 C41 C40 122.93(18) . . ?
C42 C41 H41 118.5 . . ?
C40 C41 H41 118.5 . . ?
C41 C42 C43 117.66(17) . . ?
C41 C42 C47 121.01(19) . . ?
C43 C42 C47 121.33(18) . . ?
C44 C43 C42 121.73(17) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C45 120.93(18) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C40 118.06(16) . . ?
C44 C45 C5 123.59(16) . . ?
C40 C45 C5 118.09(15) . . ?
C37 C46 H46A 109.5 . . ?
C37 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C37 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
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 1.538(2) . ?
C1 C6 1.541(3) . ?
C1 C13 1.542(2) . ?
C1 C5 1.546(2) . ?
C2 C3 1.368(2) . ?
C2 C20 1.440(2) . ?
C3 C31 1.446(2) . ?
C3 C4 1.477(2) . ?
C4 C5 1.373(2) . ?
C4 C34 1.438(2) . ?
C5 C45 1.442(2) . ?
C6 C11 1.387(3) . ?
C6 C7 1.399(3) . ?
C7 C8 1.381(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(3) . ?
C9 C12 1.507(3) . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.387(3) . ?
C13 C14 1.388(3) . ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 C19 1.506(3) . ?
C17 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.416(3) . ?
C20 C25 1.423(2) . ?
C21 C22 1.379(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.406(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(3) . ?
C23 C32 1.504(3) . ?
C24 C25 1.415(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.459(3) . ?
C26 C27 1.416(2) . ?
C26 C31 1.417(2) . ?
C27 C28 1.374(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(3) . ?
C28 C33 1.511(3) . ?
C29 C30 1.372(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.408(3) . ?
C30 H30 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.414(2) . ?
C34 C39 1.421(2) . ?
C35 C36 1.365(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.405(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.377(3) . ?
C37 C46 1.509(3) . ?
C38 C39 1.408(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.458(2) . ?
C40 C41 1.410(2) . ?
C40 C45 1.421(3) . ?
C41 C42 1.374(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.402(3) . ?
C42 C47 1.502(3) . ?
C43 C44 1.376(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.415(2) . ?
C44 H44 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
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
C6 C1 C2 C3 -110.94(17) . . . . ?
C13 C1 C2 C3 121.22(16) . . . . ?
C5 C1 C2 C3 2.64(19) . . . . ?
C6 C1 C2 C20 69.7(2) . . . . ?
C13 C1 C2 C20 -58.2(2) . . . . ?
C5 C1 C2 C20 -176.77(17) . . . . ?
C20 C2 C3 C31 13.3(3) . . . . ?
C1 C2 C3 C31 -166.17(15) . . . . ?
C20 C2 C3 C4 -174.91(15) . . . . ?
C1 C2 C3 C4 5.6(2) . . . . ?
C2 C3 C4 C5 -12.8(2) . . . . ?
C31 C3 C4 C5 157.99(18) . . . . ?
C2 C3 C4 C34 161.24(18) . . . . ?
C31 C3 C4 C34 -27.9(3) . . . . ?
C34 C4 C5 C45 18.9(3) . . . . ?
C3 C4 C5 C45 -166.30(15) . . . . ?
C34 C4 C5 C1 -160.20(16) . . . . ?
C3 C4 C5 C1 14.58(19) . . . . ?
C2 C1 C5 C4 -10.67(18) . . . . ?
C6 C1 C5 C4 106.24(16) . . . . ?
C13 C1 C5 C4 -126.98(16) . . . . ?
C2 C1 C5 C45 170.31(17) . . . . ?
C6 C1 C5 C45 -72.8(2) . . . . ?
C13 C1 C5 C45 54.0(2) . . . . ?
C2 C1 C6 C11 11.4(2) . . . . ?
C13 C1 C6 C11 136.54(18) . . . . ?
C5 C1 C6 C11 -97.8(2) . . . . ?
C2 C1 C6 C7 -171.59(18) . . . . ?
C13 C1 C6 C7 -46.5(2) . . . . ?
C5 C1 C6 C7 79.2(2) . . . . ?
C11 C6 C7 C8 -2.4(3) . . . . ?
C1 C6 C7 C8 -179.6(2) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C7 C8 C9 C10 2.4(4) . . . . ?
C7 C8 C9 C12 -175.9(3) . . . . ?
C8 C9 C10 C11 -2.9(4) . . . . ?
C12 C9 C10 C11 175.3(3) . . . . ?
C9 C10 C11 C6 0.8(4) . . . . ?
C7 C6 C11 C10 1.9(3) . . . . ?
C1 C6 C11 C10 179.08(19) . . . . ?
C2 C1 C13 C18 -68.6(2) . . . . ?
C6 C1 C13 C18 165.05(15) . . . . ?
C5 C1 C13 C18 42.2(2) . . . . ?
C2 C1 C13 C14 109.5(2) . . . . ?
C6 C1 C13 C14 -16.8(3) . . . . ?
C5 C1 C13 C14 -139.70(18) . . . . ?
C18 C13 C14 C15 -1.6(3) . . . . ?
C1 C13 C14 C15 -179.77(18) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C15 C16 C17 1.2(3) . . . . ?
C14 C15 C16 C19 -178.8(2) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
C19 C16 C17 C18 178.69(18) . . . . ?
C14 C13 C18 C17 1.6(3) . . . . ?
C1 C13 C18 C17 179.83(16) . . . . ?
C16 C17 C18 C13 -0.1(3) . . . . ?
C3 C2 C20 C21 175.03(18) . . . . ?
C1 C2 C20 C21 -5.6(3) . . . . ?
C3 C2 C20 C25 -2.7(3) . . . . ?
C1 C2 C20 C25 176.61(17) . . . . ?
C25 C20 C21 C22 -0.1(3) . . . . ?
C2 C20 C21 C22 -177.89(18) . . . . ?
C20 C21 C22 C23 1.0(3) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C21 C22 C23 C32 180.0(2) . . . . ?
C22 C23 C24 C25 -0.7(3) . . . . ?
C32 C23 C24 C25 178.71(19) . . . . ?
C23 C24 C25 C20 1.6(3) . . . . ?
C23 C24 C25 C26 -174.68(19) . . . . ?
C21 C20 C25 C24 -1.1(3) . . . . ?
C2 C20 C25 C24 176.75(17) . . . . ?
C21 C20 C25 C26 175.22(17) . . . . ?
C2 C20 C25 C26 -6.9(3) . . . . ?
C24 C25 C26 C27 8.1(3) . . . . ?
C20 C25 C26 C27 -168.12(17) . . . . ?
C24 C25 C26 C31 -177.70(17) . . . . ?
C20 C25 C26 C31 6.1(3) . . . . ?
C31 C26 C27 C28 -3.6(3) . . . . ?
C25 C26 C27 C28 170.66(18) . . . . ?
C26 C27 C28 C29 -1.8(3) . . . . ?
C26 C27 C28 C33 178.57(19) . . . . ?
C27 C28 C29 C30 4.5(3) . . . . ?
C33 C28 C29 C30 -175.9(2) . . . . ?
C28 C29 C30 C31 -1.6(3) . . . . ?
C29 C30 C31 C26 -3.9(3) . . . . ?
C29 C30 C31 C3 -175.69(17) . . . . ?
C27 C26 C31 C30 6.3(2) . . . . ?
C25 C26 C31 C30 -168.09(16) . . . . ?
C27 C26 C31 C3 178.47(16) . . . . ?
C25 C26 C31 C3 4.0(2) . . . . ?
C2 C3 C31 C30 157.91(17) . . . . ?
C4 C3 C31 C30 -12.0(3) . . . . ?
C2 C3 C31 C26 -13.9(3) . . . . ?
C4 C3 C31 C26 176.24(17) . . . . ?
C5 C4 C34 C35 157.67(18) . . . . ?
C3 C4 C34 C35 -15.8(3) . . . . ?
C5 C4 C34 C39 -14.2(3) . . . . ?
C3 C4 C34 C39 172.30(17) . . . . ?
C39 C34 C35 C36 -2.5(3) . . . . ?
C4 C34 C35 C36 -174.47(18) . . . . ?
C34 C35 C36 C37 -1.0(3) . . . . ?
C35 C36 C37 C38 2.7(3) . . . . ?
C35 C36 C37 C46 -179.6(2) . . . . ?
C36 C37 C38 C39 -1.0(3) . . . . ?
C46 C37 C38 C39 -178.6(2) . . . . ?
C37 C38 C39 C34 -2.4(3) . . . . ?
C37 C38 C39 C40 174.05(19) . . . . ?
C35 C34 C39 C38 4.1(3) . . . . ?
C4 C34 C39 C38 176.44(17) . . . . ?
C35 C34 C39 C40 -172.46(17) . . . . ?
C4 C34 C39 C40 -0.1(3) . . . . ?
C38 C39 C40 C41 11.4(3) . . . . ?
C34 C39 C40 C41 -172.12(17) . . . . ?
C38 C39 C40 C45 -166.67(18) . . . . ?
C34 C39 C40 C45 9.8(3) . . . . ?
C45 C40 C41 C42 -1.2(3) . . . . ?
C39 C40 C41 C42 -179.30(19) . . . . ?
C40 C41 C42 C43 -0.3(3) . . . . ?
C40 C41 C42 C47 179.48(19) . . . . ?
C41 C42 C43 C44 0.9(3) . . . . ?
C47 C42 C43 C44 -178.81(19) . . . . ?
C42 C43 C44 C45 -0.1(3) . . . . ?
C43 C44 C45 C40 -1.3(3) . . . . ?
C43 C44 C45 C5 -175.38(18) . . . . ?
C41 C40 C45 C44 1.9(3) . . . . ?
C39 C40 C45 C44 -179.93(17) . . . . ?
C41 C40 C45 C5 176.32(17) . . . . ?
C39 C40 C45 C5 -5.5(3) . . . . ?
C4 C5 C45 C44 165.28(18) . . . . ?
C1 C5 C45 C44 -15.8(3) . . . . ?
C4 C5 C45 C40 -8.8(3) . . . . ?
C1 C5 C45 C40 170.15(17) . . . . ?
