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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/1/57/16/1571640.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_1571640
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 H42'
_chemical_formula_sum            'C47 H42'
_chemical_formula_weight         606.80
_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                88.4787(18)
_cell_angle_beta                 85.8921(18)
_cell_angle_gamma                62.0337(16)
_cell_formula_units_Z            2
_cell_length_a                   11.2444(6)
_cell_length_b                   11.5920(6)
_cell_length_c                   15.4587(8)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.64
_cell_volume                     1775.04(16)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0479
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58918
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.305
_diffrn_reflns_theta_min         3.237
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0571
_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)+(0.0755P)²+0.5392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1624
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6303
_reflns_number_total             8807
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02458c2.cif
_cod_data_source_block           1d
_cod_depositor_comments
'Adding full bibliography for 1571637--1571645.cif.'
_cod_database_code               1571640
_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   0.981
_shelx_estimated_absorpt_t_max   0.987
_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 0.49240(15) 0.28509(15) 0.72642(9) 0.0335(3) Uani 1 1 d . . . . .
C2 C 0.43131(16) 0.43244(15) 0.70860(10) 0.0361(3) Uani 1 1 d . . . . .
C3 C 0.49228(15) 0.48458(14) 0.75464(9) 0.0331(3) Uani 1 1 d . . . . .
C4 C 0.59831(14) 0.37964(14) 0.80388(9) 0.0308(3) Uani 1 1 d . . . . .
C5 C 0.59951(15) 0.26421(14) 0.79020(9) 0.0313(3) Uani 1 1 d . . . . .
C6 C 0.57236(16) 0.20033(16) 0.64628(10) 0.0381(3) Uani 1 1 d . . . . .
C7 C 0.6481(2) 0.2424(2) 0.59132(12) 0.0545(5) Uani 1 1 d . . . . .
H7 H 0.640616 0.326522 0.599547 0.065 Uiso 1 1 calc R U . . .
C8 C 0.7342(2) 0.1621(3) 0.52476(13) 0.0674(6) Uani 1 1 d . . . . .
H8 H 0.785560 0.191273 0.487651 0.081 Uiso 1 1 calc R U . . .
C9 C 0.7451(2) 0.0403(2) 0.51247(13) 0.0614(5) Uani 1 1 d . . . . .
H9 H 0.804979 -0.014434 0.467124 0.074 Uiso 1 1 calc R U . . .
C10 C 0.67037(18) -0.00366(19) 0.56512(12) 0.0499(4) Uani 1 1 d . . . . .
C11 C 0.58455(16) 0.07772(17) 0.63250(11) 0.0411(4) Uani 1 1 d . . . . .
H11 H 0.533569 0.048066 0.669575 0.049 Uiso 1 1 calc R U . . .
C12 C 0.6801(2) -0.1348(2) 0.55118(16) 0.0675(6) Uani 1 1 d . . . . .
H12A H 0.692094 -0.180640 0.606624 0.101 Uiso 1 1 calc R U . . .
H12B H 0.757341 -0.185648 0.510434 0.101 Uiso 1 1 calc R U . . .
H12C H 0.597090 -0.124156 0.527339 0.101 Uiso 1 1 calc R U . . .
C13 C 0.37560(15) 0.26301(14) 0.76635(10) 0.0332(3) Uani 1 1 d . . . . .
C14 C 0.34564(17) 0.27284(16) 0.85574(11) 0.0409(4) Uani 1 1 d . . . . .
H14 H 0.399981 0.290151 0.892245 0.049 Uiso 1 1 calc R U . . .
C15 C 0.23727(18) 0.25762(16) 0.89214(11) 0.0447(4) Uani 1 1 d . . . . .
H15 H 0.219397 0.262475 0.953304 0.054 Uiso 1 1 calc R U . . .
C16 C 0.15584(17) 0.23558(15) 0.84005(12) 0.0438(4) Uani 1 1 d . . . . .
H16 H 0.082765 0.224061 0.865591 0.053 Uiso 1 1 calc R U . . .
C17 C 0.17914(16) 0.22999(15) 0.75089(12) 0.0405(4) Uani 1 1 d . . . . .
C18 C 0.28989(15) 0.24370(14) 0.71438(11) 0.0359(3) Uani 1 1 d . . . . .
H18 H 0.306739 0.239737 0.653143 0.043 Uiso 1 1 calc R U . . .
C19 C 0.08942(19) 0.2077(2) 0.69366(14) 0.0566(5) Uani 1 1 d . . . . .
H19A H 0.117143 0.114022 0.690823 0.085 Uiso 1 1 calc R U . . .
H19B H 0.096845 0.239661 0.635252 0.085 Uiso 1 1 calc R U . . .
H19C H -0.004310 0.254694 0.717547 0.085 Uiso 1 1 calc R U . . .
C20 C 0.31128(17) 0.50459(17) 0.65737(11) 0.0437(4) Uani 1 1 d . . . . .
C21 C 0.19757(19) 0.6116(2) 0.69402(15) 0.0579(5) Uani 1 1 d . . . . .
H21 H 0.197510 0.637703 0.751766 0.070 Uiso 1 1 calc R U . A 1
C22 C 0.0847(2) 0.6805(3) 0.64750(18) 0.0744(7) Uani 0.755(6) 1 d . . P B 1
H22 H 0.008319 0.753968 0.673098 0.089 Uiso 0.755(6) 1 calc R U P B 1
C24 C 0.1932(2) 0.5377(2) 0.52583(14) 0.0638(6) Uani 0.755(6) 1 d . . P B 1
C26 C 0.1894(4) 0.5043(3) 0.4353(2) 0.0734(11) Uani 0.755(6) 1 d . . P B 1
H26A H 0.108323 0.494699 0.429154 0.110 Uiso 0.755(6) 1 calc R U P B 1
H26B H 0.269762 0.421989 0.419286 0.110 Uiso 0.755(6) 1 calc R U P B 1
H26C H 0.187489 0.573977 0.397203 0.110 Uiso 0.755(6) 1 calc R U P B 1
C22' C 0.0847(2) 0.6805(3) 0.64750(18) 0.0744(7) Uani 0.245(6) 1 d . . P B 2
C24' C 0.1932(2) 0.5377(2) 0.52583(14) 0.0638(6) Uani 0.245(6) 1 d . . P B 2
H24' H 0.191927 0.512382 0.468093 0.077 Uiso 0.245(6) 1 calc R U P B 2
C26' C -0.0156(9) 0.7991(11) 0.6627(7) 0.089(4) Uani 0.245(6) 1 d . . P B 2
H26D H -0.060007 0.835286 0.608977 0.133 Uiso 0.245(6) 1 calc R U P B 2
H26E H 0.019772 0.855096 0.684056 0.133 Uiso 0.245(6) 1 calc R U P B 2
H26F H -0.080995 0.794982 0.706483 0.133 Uiso 0.245(6) 1 calc R U P B 2
C23 C 0.0829(2) 0.6426(3) 0.56419(18) 0.0751(7) Uani 1 1 d . . . . .
H23 H 0.004686 0.689483 0.532887 0.090 Uiso 1 1 calc R U . B 1
C25 C 0.3077(2) 0.4684(2) 0.57286(12) 0.0525(5) Uani 1 1 d . . . . .
H25 H 0.384032 0.395585 0.546646 0.063 Uiso 1 1 calc R U . B 1
C27 C 0.46134(15) 0.62382(14) 0.75887(10) 0.0340(3) Uani 1 1 d . . . . .
C28 C 0.44170(17) 0.69916(16) 0.68369(11) 0.0415(4) Uani 1 1 d . . . . .
H28 H 0.446408 0.662029 0.628693 0.050 Uiso 1 1 calc R U . . .
C29 C 0.41535(18) 0.82831(17) 0.69003(12) 0.0478(4) Uani 1 1 d . . . . .
H29 H 0.401959 0.879192 0.638975 0.057 Uiso 1 1 calc R U . . .
C30 C 0.40828(17) 0.88408(16) 0.76940(12) 0.0446(4) Uani 1 1 d . . . . .
H30 H 0.390601 0.972519 0.772241 0.054 Uiso 1 1 calc R U . . .
C31 C 0.42675(15) 0.81214(15) 0.84492(11) 0.0382(3) Uani 1 1 d . . . . .
C32 C 0.45292(15) 0.68267(14) 0.83815(10) 0.0346(3) Uani 1 1 d . . . . .
H32 H 0.465506 0.632550 0.889512 0.041 Uiso 1 1 calc R U . . .
C33 C 0.4183(2) 0.87237(17) 0.93158(13) 0.0512(4) Uani 1 1 d . . . . .
H33A H 0.333730 0.888326 0.963934 0.077 Uiso 1 1 calc R U . . .
H33B H 0.420857 0.955254 0.922943 0.077 Uiso 1 1 calc R U . . .
H33C H 0.494804 0.812778 0.964356 0.077 Uiso 1 1 calc R U . . .
C34 C 0.68769(14) 0.40585(14) 0.85711(9) 0.0323(3) Uani 1 1 d . . . . .
C35 C 0.69294(17) 0.37968(17) 0.94569(11) 0.0435(4) Uani 1 1 d . . . . .
H35 H 0.643487 0.338949 0.972116 0.052 Uiso 1 1 calc R U . . .
C36 C 0.7702(2) 0.4130(2) 0.99509(13) 0.0582(5) Uani 1 1 d . . . . .
H36 H 0.772967 0.395966 1.055558 0.070 Uiso 1 1 calc R U . . .
C37 C 0.8430(2) 0.4709(2) 0.95690(15) 0.0604(6) Uani 1 1 d . . . . .
H37 H 0.895467 0.493549 0.991637 0.073 Uiso 1 1 calc R U . . .
C38 C 0.84144(17) 0.49694(16) 0.86884(14) 0.0495(5) Uani 1 1 d . . . . .
C39 C 0.76191(15) 0.46451(14) 0.81978(11) 0.0376(3) Uani 1 1 d . . . . .
H39 H 0.758341 0.482898 0.759494 0.045 Uiso 1 1 calc R U . . .
C40 C 0.9211(2) 0.5591(2) 0.8253(2) 0.0736(7) Uani 1 1 d . . . . .
H40A H 0.957385 0.590647 0.869521 0.110 Uiso 1 1 calc R U . . .
H40B H 0.862139 0.632572 0.790051 0.110 Uiso 1 1 calc R U . . .
H40C H 0.995668 0.494407 0.788090 0.110 Uiso 1 1 calc R U . . .
C41 C 0.69540(15) 0.13347(14) 0.82148(9) 0.0325(3) Uani 1 1 d . . . . .
C42 C 0.65677(16) 0.03655(15) 0.83973(11) 0.0386(3) Uani 1 1 d . . . . .
H42 H 0.567556 0.053379 0.830140 0.046 Uiso 1 1 calc R U . . .
C43 C 0.74640(18) -0.08346(16) 0.87153(13) 0.0472(4) Uani 1 1 d . . . . .
H43 H 0.717829 -0.147640 0.884190 0.057 Uiso 1 1 calc R U . . .
C44 C 0.87665(18) -0.11071(17) 0.88501(15) 0.0550(5) Uani 1 1 d . . . . .
H44 H 0.936814 -0.192882 0.907925 0.066 Uiso 1 1 calc R U . . .
C45 C 0.92049(18) -0.01898(17) 0.86533(15) 0.0551(5) Uani 1 1 d . . . . .
C46 C 0.82937(16) 0.10158(16) 0.83351(12) 0.0437(4) Uani 1 1 d . . . . .
H46 H 0.859285 0.164447 0.819452 0.052 Uiso 1 1 calc R U . . .
C47 C 1.0652(2) -0.0509(2) 0.8775(2) 0.0945(10) Uani 1 1 d . . . . .
H47A H 1.107193 -0.129238 0.913164 0.142 Uiso 1 1 calc R U . . .
H47B H 1.066634 0.022596 0.906357 0.142 Uiso 1 1 calc R U . . .
H47C H 1.115235 -0.066771 0.820757 0.142 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
C13 C1 C5 113.87(12) . . ?
C13 C1 C2 105.93(12) . . ?
C5 C1 C2 102.09(11) . . ?
C13 C1 C6 116.21(12) . . ?
C5 C1 C6 105.10(12) . . ?
C2 C1 C6 112.88(12) . . ?
C3 C2 C20 126.80(14) . . ?
C3 C2 C1 109.67(13) . . ?
C20 C2 C1 123.06(13) . . ?
C2 C3 C4 109.18(13) . . ?
C2 C3 C27 127.50(13) . . ?
C4 C3 C27 123.32(13) . . ?
C5 C4 C34 128.20(13) . . ?
C5 C4 C3 110.07(12) . . ?
C34 C4 C3 121.71(12) . . ?
C4 C5 C41 127.78(13) . . ?
C4 C5 C1 108.96(12) . . ?
C41 C5 C1 122.93(12) . . ?
C11 C6 C7 118.58(16) . . ?
C11 C6 C1 122.49(14) . . ?
C7 C6 C1 118.48(15) . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 121.00(18) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 118.53(18) . . ?
C9 C10 C12 121.25(18) . . ?
C11 C10 C12 120.22(19) . . ?
C6 C11 C10 121.46(17) . . ?
C6 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 118.03(14) . . ?
C14 C13 C1 120.42(13) . . ?
C18 C13 C1 121.33(13) . . ?
C15 C14 C13 120.81(16) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.28(16) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.68(16) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 118.86(15) . . ?
C16 C17 C19 120.88(16) . . ?
C18 C17 C19 120.25(16) . . ?
C13 C18 C17 121.26(15) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 118.07(17) . . ?
C25 C20 C2 122.02(17) . . ?
C21 C20 C2 119.91(16) . . ?
C22' C21 C20 120.9(2) . . ?
C22 C21 C20 120.9(2) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C24 C25 119.2(2) . . ?
C23 C24 C26 118.9(2) . . ?
C25 C24 C26 121.9(2) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C26' C22' C23 109.7(5) . . ?
C26' C22' C21 128.4(6) . . ?
C23 C22' C21 120.0(2) . . ?
C23 C24' C25 119.2(2) . . ?
C23 C24' H24' 120.4 . . ?
C25 C24' H24' 120.4 . . ?
C22' C26' H26D 109.5 . . ?
C22' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C22' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C24 C23 C22 120.68(19) . . ?
C24' C23 C22' 120.68(19) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C20 C25 C24' 121.1(2) . . ?
C20 C25 C24 121.1(2) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C32 C27 C28 118.13(14) . . ?
C32 C27 C3 120.60(13) . . ?
C28 C27 C3 121.27(14) . . ?
C29 C28 C27 119.64(16) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 121.07(15) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 120.60(15) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 118.05(16) . . ?
C30 C31 C33 120.92(15) . . ?
C32 C31 C33 121.02(15) . . ?
C31 C32 C27 122.51(14) . . ?
C31 C32 H32 118.7 . . ?
C27 C32 H32 118.7 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 118.94(14) . . ?
C39 C34 C4 119.91(13) . . ?
C35 C34 C4 121.04(14) . . ?
C36 C35 C34 119.97(18) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 120.20(19) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 121.38(17) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C39 118.00(17) . . ?
C37 C38 C40 122.45(19) . . ?
C39 C38 C40 119.5(2) . . ?
C34 C39 C38 121.50(16) . . ?
C34 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 117.05(14) . . ?
C42 C41 C5 121.82(13) . . ?
C46 C41 C5 121.13(13) . . ?
C43 C42 C41 121.02(15) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 120.57(16) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 120.36(16) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C46 118.58(16) . . ?
C44 C45 C47 120.23(17) . . ?
C46 C45 C47 121.19(17) . . ?
C45 C46 C41 122.36(15) . . ?
C45 C46 H46 118.8 . . ?
C41 C46 H46 118.8 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 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 C13 1.537(2) . ?
C1 C5 1.538(2) . ?
C1 C2 1.538(2) . ?
C1 C6 1.544(2) . ?
C2 C3 1.350(2) . ?
C2 C20 1.486(2) . ?
C3 C4 1.484(2) . ?
C3 C27 1.485(2) . ?
C4 C5 1.354(2) . ?
C4 C34 1.4825(19) . ?
C5 C41 1.482(2) . ?
C6 C11 1.383(2) . ?
C6 C7 1.396(2) . ?
C7 C8 1.388(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(2) . ?
C10 C12 1.492(3) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.393(2) . ?
C13 C18 1.395(2) . ?
C14 C15 1.390(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(2) . ?
C17 C19 1.501(2) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.392(3) . ?
C20 C21 1.393(3) . ?
C21 C22' 1.384(3) . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(4) . ?
C22 H22 0.9500 . ?
C24 C23 1.374(4) . ?
C24 C25 1.401(3) . ?
C24 C26 1.470(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C22' C26' 1.320(10) . ?
C22' C23 1.376(4) . ?
C24' C23 1.374(4) . ?
C24' C25 1.401(3) . ?
C24' H24' 0.9500 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?
C27 C32 1.394(2) . ?
C27 C28 1.401(2) . ?
C28 C29 1.388(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(2) . ?
C31 C33 1.503(2) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.391(2) . ?
C34 C35 1.394(2) . ?
C35 C36 1.383(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.377(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(2) . ?
C38 C40 1.505(3) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.398(2) . ?
C41 C46 1.398(2) . ?
C42 C43 1.383(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(2) . ?
C45 C47 1.514(3) . ?
C46 H46 0.9500 . ?
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
C13 C1 C2 C3 118.97(14) . . . . ?
C5 C1 C2 C3 -0.47(16) . . . . ?
C6 C1 C2 C3 -112.78(15) . . . . ?
C13 C1 C2 C20 -53.60(19) . . . . ?
C5 C1 C2 C20 -173.04(15) . . . . ?
C6 C1 C2 C20 74.65(19) . . . . ?
C20 C2 C3 C4 173.60(15) . . . . ?
C1 C2 C3 C4 1.38(17) . . . . ?
C20 C2 C3 C27 -5.6(3) . . . . ?
C1 C2 C3 C27 -177.80(14) . . . . ?
C2 C3 C4 C5 -1.89(18) . . . . ?
C27 C3 C4 C5 177.33(13) . . . . ?
C2 C3 C4 C34 176.77(14) . . . . ?
C27 C3 C4 C34 -4.0(2) . . . . ?
C34 C4 C5 C41 -3.5(3) . . . . ?
C3 C4 C5 C41 175.10(14) . . . . ?
C34 C4 C5 C1 -177.01(14) . . . . ?
C3 C4 C5 C1 1.53(16) . . . . ?
C13 C1 C5 C4 -114.38(14) . . . . ?
C2 C1 C5 C4 -0.69(15) . . . . ?
C6 C1 C5 C4 117.32(13) . . . . ?
C13 C1 C5 C41 71.68(18) . . . . ?
C2 C1 C5 C41 -174.63(13) . . . . ?
C6 C1 C5 C41 -56.62(17) . . . . ?
C13 C1 C6 C11 -28.0(2) . . . . ?
C5 C1 C6 C11 98.83(16) . . . . ?
C2 C1 C6 C11 -150.73(14) . . . . ?
C13 C1 C6 C7 159.72(15) . . . . ?
C5 C1 C6 C7 -73.40(18) . . . . ?
C2 C1 C6 C7 37.0(2) . . . . ?
C11 C6 C7 C8 -0.4(3) . . . . ?
C1 C6 C7 C8 172.15(18) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C8 C9 C10 C12 178.9(2) . . . . ?
C7 C6 C11 C10 -0.1(2) . . . . ?
C1 C6 C11 C10 -172.31(14) . . . . ?
C9 C10 C11 C6 0.8(3) . . . . ?
C12 C10 C11 C6 -179.22(17) . . . . ?
C5 C1 C13 C14 22.58(19) . . . . ?
C2 C1 C13 C14 -88.80(16) . . . . ?
C6 C1 C13 C14 144.96(14) . . . . ?
C5 C1 C13 C18 -162.89(13) . . . . ?
C2 C1 C13 C18 85.73(16) . . . . ?
C6 C1 C13 C18 -40.51(19) . . . . ?
C18 C13 C14 C15 3.0(2) . . . . ?
C1 C13 C14 C15 177.70(14) . . . . ?
C13 C14 C15 C16 -1.5(2) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
C15 C16 C17 C18 1.7(2) . . . . ?
C15 C16 C17 C19 -179.21(16) . . . . ?
C14 C13 C18 C17 -2.1(2) . . . . ?
C1 C13 C18 C17 -176.80(13) . . . . ?
C16 C17 C18 C13 -0.2(2) . . . . ?
C19 C17 C18 C13 -179.25(15) . . . . ?
C3 C2 C20 C25 132.11(19) . . . . ?
C1 C2 C20 C25 -56.6(2) . . . . ?
C3 C2 C20 C21 -48.2(2) . . . . ?
C1 C2 C20 C21 123.03(18) . . . . ?
C25 C20 C21 C22' -0.4(3) . . . . ?
C2 C20 C21 C22' 179.88(19) . . . . ?
C25 C20 C21 C22 -0.4(3) . . . . ?
C2 C20 C21 C22 179.88(19) . . . . ?
C20 C21 C22 C23 0.8(4) . . . . ?
C20 C21 C22' C26' -161.8(8) . . . . ?
C20 C21 C22' C23 0.8(4) . . . . ?
C25 C24' C23 C22' 0.6(3) . . . . ?
C25 C24 C23 C22 0.6(3) . . . . ?
C26 C24 C23 C22 -177.2(3) . . . . ?
C21 C22 C23 C24 -0.9(4) . . . . ?
C26' C22' C23 C24' 164.7(6) . . . . ?
C21 C22' C23 C24' -0.9(4) . . . . ?
C21 C20 C25 C24' 0.2(3) . . . . ?
C2 C20 C25 C24' 179.83(16) . . . . ?
C21 C20 C25 C24 0.2(3) . . . . ?
C2 C20 C25 C24 179.83(16) . . . . ?
C23 C24' C25 C20 -0.2(3) . . . . ?
C23 C24 C25 C20 -0.2(3) . . . . ?
C26 C24 C25 C20 177.5(2) . . . . ?
C2 C3 C27 C32 135.49(17) . . . . ?
C4 C3 C27 C32 -43.6(2) . . . . ?
C2 C3 C27 C28 -45.4(2) . . . . ?
C4 C3 C27 C28 135.51(16) . . . . ?
C32 C27 C28 C29 0.3(2) . . . . ?
C3 C27 C28 C29 -178.84(15) . . . . ?
C27 C28 C29 C30 0.1(3) . . . . ?
C28 C29 C30 C31 -0.3(3) . . . . ?
C29 C30 C31 C32 0.2(2) . . . . ?
C29 C30 C31 C33 -179.59(16) . . . . ?
C30 C31 C32 C27 0.2(2) . . . . ?
C33 C31 C32 C27 179.96(15) . . . . ?
C28 C27 C32 C31 -0.4(2) . . . . ?
C3 C27 C32 C31 178.72(14) . . . . ?
C5 C4 C34 C39 123.71(17) . . . . ?
C3 C4 C34 C39 -54.7(2) . . . . ?
C5 C4 C34 C35 -60.1(2) . . . . ?
C3 C4 C34 C35 121.50(16) . . . . ?
C39 C34 C35 C36 0.6(2) . . . . ?
C4 C34 C35 C36 -175.67(15) . . . . ?
C34 C35 C36 C37 -0.6(3) . . . . ?
C35 C36 C37 C38 -0.2(3) . . . . ?
C36 C37 C38 C39 1.0(3) . . . . ?
C36 C37 C38 C40 -179.45(18) . . . . ?
C35 C34 C39 C38 0.3(2) . . . . ?
C4 C34 C39 C38 176.55(14) . . . . ?
C37 C38 C39 C34 -1.0(2) . . . . ?
C40 C38 C39 C34 179.37(15) . . . . ?
C4 C5 C41 C42 149.50(16) . . . . ?
C1 C5 C41 C42 -37.8(2) . . . . ?
C4 C5 C41 C46 -30.9(2) . . . . ?
C1 C5 C41 C46 141.83(16) . . . . ?
C46 C41 C42 C43 2.5(2) . . . . ?
C5 C41 C42 C43 -177.89(15) . . . . ?
C41 C42 C43 C44 -0.8(3) . . . . ?
C42 C43 C44 C45 -1.2(3) . . . . ?
C43 C44 C45 C46 1.3(3) . . . . ?
C43 C44 C45 C47 -178.0(2) . . . . ?
C44 C45 C46 C41 0.6(3) . . . . ?
C47 C45 C46 C41 179.8(2) . . . . ?
C42 C41 C46 C45 -2.4(3) . . . . ?
C5 C41 C46 C45 177.98(17) . . . . ?
