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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/1/57/16/1571638.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_1571638
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            'C65 H78'
_chemical_formula_weight         859.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                90
_cell_angle_beta                 111.818(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6440(13)
_cell_length_b                   13.3024(8)
_cell_length_c                   21.865(2)
_cell_measurement_reflns_used    9182
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      3.01
_cell_volume                     5574.3(7)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0643
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            152698
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.558
_diffrn_reflns_theta_min         3.015
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         8531
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0565
_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)+(0.0865P)²+2.5811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1645
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6367
_reflns_number_total             8531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02458c2.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 1571637--1571645.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1571638
_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   0.985
_shelx_estimated_absorpt_t_max   0.988
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.500000 0.82492(10) 0.250000 0.0239(3) Uani 1 2 d S T P . .
C2 C 0.51971(5) 0.75212(8) 0.30866(5) 0.02464(19) Uani 1 1 d . . . . .
C3 C 0.51326(5) 0.65621(8) 0.28649(5) 0.0250(2) Uani 1 1 d . . . . .
C4 C 0.56684(5) 0.88515(8) 0.26112(5) 0.0260(2) Uani 1 1 d . . . . .
C5 C 0.58057(7) 0.97631(10) 0.29441(7) 0.0409(3) Uani 1 1 d . . . . .
H5 H 0.544358 1.009588 0.303392 0.049 Uiso 1 1 calc R U . . .
C6 C 0.64649(8) 1.01963(12) 0.31478(8) 0.0503(4) Uani 1 1 d . . . . .
H6 H 0.654188 1.081995 0.337545 0.060 Uiso 1 1 calc R U . . .
C7 C 0.70128(6) 0.97493(11) 0.30302(6) 0.0387(3) Uani 1 1 d . . . . .
C8 C 0.68695(6) 0.88467(10) 0.26870(6) 0.0374(3) Uani 1 1 d . . . . .
H8 H 0.722981 0.852116 0.259021 0.045 Uiso 1 1 calc R U . . .
C9 C 0.62117(6) 0.84069(9) 0.24812(6) 0.0325(2) Uani 1 1 d . . . . .
H9 H 0.613268 0.778915 0.224666 0.039 Uiso 1 1 calc R U . . .
C10 C 0.77514(7) 1.01943(14) 0.33148(7) 0.0514(4) Uani 1 1 d . . . . .
C11 C 0.77325(10) 1.13444(16) 0.33017(10) 0.0762(6) Uani 1 1 d . . . . .
H11A H 0.746470 1.157558 0.285274 0.114 Uiso 1 1 calc R U . . .
H11B H 0.820969 1.160599 0.344425 0.114 Uiso 1 1 calc R U . . .
H11C H 0.751101 1.158824 0.359975 0.114 Uiso 1 1 calc R U . . .
C12 C 0.80972(9) 0.98344(15) 0.40288(8) 0.0632(5) Uani 1 1 d . . . . .
H12A H 0.782904 1.007816 0.428636 0.095 Uiso 1 1 calc R U . . .
H12B H 0.857432 1.009687 0.421802 0.095 Uiso 1 1 calc R U . . .
H12C H 0.810936 0.909795 0.403876 0.095 Uiso 1 1 calc R U . . .
C13 C 0.81931(10) 0.9833(2) 0.29315(11) 0.0993(10) Uani 1 1 d . . . . .
H13A H 0.827260 0.910804 0.299569 0.149 Uiso 1 1 calc R U . . .
H13B H 0.864236 1.018524 0.309122 0.149 Uiso 1 1 calc R U . . .
H13C H 0.794787 0.997517 0.246176 0.149 Uiso 1 1 calc R U . . .
C14 C 0.55338(5) 0.78825(8) 0.37718(5) 0.0257(2) Uani 1 1 d . . . . .
C15 C 0.52734(6) 0.86896(9) 0.40142(5) 0.0325(2) Uani 1 1 d . . . . .
H15 H 0.484275 0.898620 0.374599 0.039 Uiso 1 1 calc R U . . .
C16 C 0.56319(6) 0.90698(9) 0.46416(6) 0.0344(2) Uani 1 1 d . . . . .
H16 H 0.543982 0.962282 0.479145 0.041 Uiso 1 1 calc R U . . .
C17 C 0.62626(6) 0.86658(9) 0.50560(5) 0.0318(2) Uani 1 1 d D . . . .
C20 C 0.66936(11) 0.91090(16) 0.57305(9) 0.0416(4) Uani 0.916(3) 1 d D U P A 1
C21 C 0.62639(11) 0.98384(15) 0.59683(8) 0.0600(5) Uani 0.916(3) 1 d D U P A 1
H21A H 0.613386 1.042315 0.567501 0.090 Uiso 0.916(3) 1 calc R U P A 1
H21B H 0.654163 1.005941 0.641725 0.090 Uiso 0.916(3) 1 calc R U P A 1
H21C H 0.584097 0.949980 0.596495 0.090 Uiso 0.916(3) 1 calc R U P A 1
C22 C 0.73132(10) 0.96768(16) 0.56688(10) 0.0641(5) Uani 0.916(3) 1 d D U P A 1
H22A H 0.760292 0.920778 0.553602 0.096 Uiso 0.916(3) 1 calc R U P A 1
H22B H 0.759246 0.997803 0.609451 0.096 Uiso 0.916(3) 1 calc R U P A 1
H22C H 0.714003 1.020720 0.533658 0.096 Uiso 0.916(3) 1 calc R U P A 1
C23 C 0.69659(15) 0.82700(16) 0.62387(8) 0.0762(7) Uani 0.916(3) 1 d D U P A 1
H23A H 0.657394 0.785867 0.624327 0.114 Uiso 0.916(3) 1 calc R U P A 1
H23B H 0.720598 0.856449 0.667575 0.114 Uiso 0.916(3) 1 calc R U P A 1
H23C H 0.729273 0.784827 0.612306 0.114 Uiso 0.916(3) 1 calc R U P A 1
C20' C 0.6622(11) 0.9141(17) 0.5752(9) 0.056(4) Uani 0.084(3) 1 d D U P A 2
C21' C 0.6225(11) 0.8921(17) 0.6210(8) 0.063(4) Uani 0.084(3) 1 d D U P A 2
H21D H 0.604677 0.823098 0.613941 0.095 Uiso 0.084(3) 1 calc R U P A 2
H21E H 0.583364 0.939139 0.611355 0.095 Uiso 0.084(3) 1 calc R U P A 2
H21F H 0.654133 0.900247 0.667000 0.095 Uiso 0.084(3) 1 calc R U P A 2
C22' C 0.6696(12) 1.0286(13) 0.5705(11) 0.071(4) Uani 0.084(3) 1 d D U P A 2
H22D H 0.702273 1.054292 0.612694 0.106 Uiso 0.084(3) 1 calc R U P A 2
H22E H 0.623991 1.060534 0.560036 0.106 Uiso 0.084(3) 1 calc R U P A 2
H22F H 0.687387 1.043948 0.535726 0.106 Uiso 0.084(3) 1 calc R U P A 2
C23' C 0.7381(10) 0.8785(18) 0.6079(10) 0.070(4) Uani 0.084(3) 1 d D U P A 2
H23D H 0.758838 0.907775 0.652053 0.104 Uiso 0.084(3) 1 calc R U P A 2
H23E H 0.764681 0.899950 0.581246 0.104 Uiso 0.084(3) 1 calc R U P A 2
H23F H 0.739142 0.804991 0.611250 0.104 Uiso 0.084(3) 1 calc R U P A 2
C18 C 0.65135(6) 0.78425(10) 0.48146(6) 0.0393(3) Uani 1 1 d . . . . .
H18 H 0.693808 0.753499 0.508715 0.047 Uiso 1 1 calc R U . . .
C19 C 0.61611(6) 0.74623(9) 0.41899(6) 0.0354(3) Uani 1 1 d . . . . .
H19 H 0.635019 0.690338 0.404245 0.042 Uiso 1 1 calc R U . . .
C24 C 0.53104(5) 0.56382(8) 0.32689(5) 0.0257(2) Uani 1 1 d . . . . .
C25 C 0.50872(6) 0.54876(8) 0.37908(5) 0.0290(2) Uani 1 1 d . . . . .
H25 H 0.483097 0.600131 0.390243 0.035 Uiso 1 1 calc R U . . .
C26 C 0.52339(6) 0.45963(9) 0.41511(6) 0.0322(2) Uani 1 1 d . . . . .
H26 H 0.507349 0.451320 0.450281 0.039 Uiso 1 1 calc R U . . .
C27 C 0.56096(6) 0.38259(8) 0.40074(6) 0.0327(2) Uani 1 1 d . . . . .
C28 C 0.58456(7) 0.39915(9) 0.34945(6) 0.0368(3) Uani 1 1 d . . . . .
H28 H 0.611385 0.348566 0.339171 0.044 Uiso 1 1 calc R U . . .
C29 C 0.56994(6) 0.48721(9) 0.31319(6) 0.0333(2) Uani 1 1 d . . . . .
H29 H 0.586601 0.495715 0.278449 0.040 Uiso 1 1 calc R U . . .
C30 C 0.57551(8) 0.28184(10) 0.43726(8) 0.0464(3) Uani 1 1 d . . . . .
C31 C 0.54920(11) 0.27986(13) 0.49414(9) 0.0651(5) Uani 1 1 d . . . . .
H31A H 0.571581 0.333948 0.525257 0.098 Uiso 1 1 calc R U . . .
H31B H 0.560678 0.214919 0.516782 0.098 Uiso 1 1 calc R U . . .
H31C H 0.498504 0.289456 0.476780 0.098 Uiso 1 1 calc R U . . .
C32 C 0.65440(11) 0.26208(16) 0.46566(11) 0.0726(6) Uani 1 1 d . . . . .
H32A H 0.671823 0.259000 0.429673 0.109 Uiso 1 1 calc R U . . .
H32B H 0.663735 0.198051 0.489539 0.109 Uiso 1 1 calc R U . . .
H32C H 0.678020 0.316561 0.495888 0.109 Uiso 1 1 calc R U . . .
C33 C 0.53861(14) 0.19898(12) 0.38788(12) 0.0770(6) Uani 1 1 d . . . . .
H33A H 0.488206 0.211403 0.370210 0.116 Uiso 1 1 calc R U . . .
H33B H 0.548144 0.133591 0.410105 0.116 Uiso 1 1 calc R U . . .
H33C H 0.555883 0.198976 0.351758 0.116 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
C4 C1 C4 117.06(12) . 2_655 ?
C4 C1 C2 113.89(5) . 2_655 ?
C4 C1 C2 104.66(5) 2_655 2_655 ?
C4 C1 C2 104.67(5) . . ?
C4 C1 C2 113.89(5) 2_655 . ?
C2 C1 C2 101.86(11) 2_655 . ?
C3 C2 C14 128.03(9) . . ?
C3 C2 C1 109.56(9) . . ?
C14 C2 C1 121.34(9) . . ?
C2 C3 C24 126.88(9) . . ?
C2 C3 C3 109.47(6) . 2_655 ?
C24 C3 C3 123.63(6) . 2_655 ?
C9 C4 C5 117.17(10) . . ?
C9 C4 C1 119.50(9) . . ?
C5 C4 C1 122.38(9) . . ?
C4 C5 C6 121.00(12) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 122.20(12) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 116.57(11) . . ?
C6 C7 C10 121.08(13) . . ?
C8 C7 C10 122.18(13) . . ?
C7 C8 C9 121.67(11) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 121.38(11) . . ?
C4 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C13 C10 C11 108.68(17) . . ?
C13 C10 C12 108.29(17) . . ?
C11 C10 C12 109.29(14) . . ?
C13 C10 C7 111.22(13) . . ?
C11 C10 C7 111.30(14) . . ?
C12 C10 C7 107.99(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 117.13(10) . . ?
C15 C14 C2 122.31(9) . . ?
C19 C14 C2 120.41(9) . . ?
C16 C15 C14 121.18(10) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 121.98(10) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 116.52(10) . . ?
C16 C17 C20 123.26(12) . . ?
C18 C17 C20 120.15(12) . . ?
C16 C17 C20' 118.1(9) . . ?
C18 C17 C20' 125.4(9) . . ?
C23 C20 C17 110.17(15) . . ?
C23 C20 C21 108.63(18) . . ?
C17 C20 C21 111.67(15) . . ?
C23 C20 C22 109.28(19) . . ?
C17 C20 C22 108.08(15) . . ?
C21 C20 C22 108.98(17) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C23' C20' C22' 103.1(16) . . ?
C23' C20' C21' 109.6(17) . . ?
C22' C20' C21' 108.8(17) . . ?
C23' C20' C17 111.3(14) . . ?
C22' C20' C17 111.1(15) . . ?
C21' C20' C17 112.6(14) . . ?
C20' C21' H21D 109.5 . . ?
C20' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C20' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C20' C22' H22D 109.5 . . ?
C20' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C20' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C20' C23' H23D 109.5 . . ?
C20' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C20' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C19 C18 C17 121.83(11) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C14 121.34(10) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
C25 C24 C29 117.48(10) . . ?
C25 C24 C3 121.62(9) . . ?
C29 C24 C3 120.89(9) . . ?
C26 C25 C24 121.10(10) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C25 121.46(10) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 117.12(10) . . ?
C26 C27 C30 123.02(11) . . ?
C28 C27 C30 119.84(11) . . ?
C29 C28 C27 121.80(10) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C24 121.01(10) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
C31 C30 C27 112.25(12) . . ?
C31 C30 C33 109.05(15) . . ?
C27 C30 C33 108.19(13) . . ?
C31 C30 C32 108.18(14) . . ?
C27 C30 C32 109.49(13) . . ?
C33 C30 C32 109.67(16) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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 C4 1.5348(12) . ?
C1 C4 1.5349(12) 2_655 ?
C1 C2 1.5364(13) 2_655 ?
C1 C2 1.5364(13) . ?
C2 C3 1.3537(14) . ?
C2 C14 1.4780(14) . ?
C3 C24 1.4779(14) . ?
C3 C3 1.4822(19) 2_655 ?
C4 C9 1.3877(15) . ?
C4 C5 1.3882(15) . ?
C5 C6 1.3899(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.3884(19) . ?
C7 C10 1.5353(17) . ?
C8 C9 1.3909(16) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C13 1.527(3) . ?
C10 C11 1.530(3) . ?
C10 C12 1.532(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.3907(14) . ?
C14 C19 1.3947(15) . ?
C15 C16 1.3895(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.3885(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.3962(16) . ?
C17 C20 1.529(2) . ?
C17 C20' 1.557(17) . ?
C20 C23 1.527(3) . ?
C20 C21 1.530(3) . ?
C20 C22 1.534(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C20' C23' 1.536(18) . ?
C20' C22' 1.538(18) . ?
C20' C21' 1.541(18) . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C18 C19 1.3829(16) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C24 C25 1.3947(14) . ?
C24 C29 1.3971(15) . ?
C25 C26 1.3931(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.3899(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.3961(17) . ?
C27 C30 1.5317(16) . ?
C28 C29 1.3835(16) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.531(2) . ?
C30 C33 1.533(3) . ?
C30 C32 1.535(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
C4 C1 C2 C3 -117.93(9) . . . . ?
C4 C1 C2 C3 113.00(10) 2_655 . . . ?
C2 C1 C2 C3 0.92(5) 2_655 . . . ?
C4 C1 C2 C14 51.13(11) . . . . ?
C4 C1 C2 C14 -77.93(11) 2_655 . . . ?
C2 C1 C2 C14 169.99(11) 2_655 . . . ?
C14 C2 C3 C24 8.00(17) . . . . ?
C1 C2 C3 C24 176.14(8) . . . . ?
C14 C2 C3 C3 -170.44(11) . . . 2_655 ?
C1 C2 C3 C3 -2.30(13) . . . 2_655 ?
C4 C1 C4 C9 -157.01(11) 2_655 . . . ?
C2 C1 C4 C9 -34.53(13) 2_655 . . . ?
C2 C1 C4 C9 75.85(11) . . . . ?
C4 C1 C4 C5 34.46(10) 2_655 . . . ?
C2 C1 C4 C5 156.94(11) 2_655 . . . ?
C2 C1 C4 C5 -92.68(13) . . . . ?
C9 C4 C5 C6 -1.2(2) . . . . ?
C1 C4 C5 C6 167.55(13) . . . . ?
C4 C5 C6 C7 0.1(2) . . . . ?
C5 C6 C7 C8 1.0(2) . . . . ?
C5 C6 C7 C10 -174.38(14) . . . . ?
C6 C7 C8 C9 -1.0(2) . . . . ?
C10 C7 C8 C9 174.31(12) . . . . ?
C5 C4 C9 C8 1.21(18) . . . . ?
C1 C4 C9 C8 -167.91(10) . . . . ?
C7 C8 C9 C4 -0.11(19) . . . . ?
C6 C7 C10 C13 -159.15(18) . . . . ?
C8 C7 C10 C13 25.8(2) . . . . ?
C6 C7 C10 C11 -37.8(2) . . . . ?
C8 C7 C10 C11 147.11(15) . . . . ?
C6 C7 C10 C12 82.2(2) . . . . ?
C8 C7 C10 C12 -92.92(17) . . . . ?
C3 C2 C14 C15 -143.36(12) . . . . ?
C1 C2 C14 C15 49.75(14) . . . . ?
C3 C2 C14 C19 41.19(17) . . . . ?
C1 C2 C14 C19 -125.70(11) . . . . ?
C19 C14 C15 C16 1.20(18) . . . . ?
C2 C14 C15 C16 -174.39(11) . . . . ?
C14 C15 C16 C17 -0.1(2) . . . . ?
C15 C16 C17 C18 -1.16(19) . . . . ?
C15 C16 C17 C20 175.84(15) . . . . ?
C15 C16 C17 C20' -179.6(10) . . . . ?
C16 C17 C20 C23 136.68(18) . . . . ?
C18 C17 C20 C23 -46.4(2) . . . . ?
C16 C17 C20 C21 15.9(2) . . . . ?
C18 C17 C20 C21 -167.23(16) . . . . ?
C16 C17 C20 C22 -103.99(17) . . . . ?
C18 C17 C20 C22 72.9(2) . . . . ?
C16 C17 C20' C23' -166.5(13) . . . . ?
C18 C17 C20' C23' 15(2) . . . . ?
C16 C17 C20' C22' -52.3(18) . . . . ?
C18 C17 C20' C22' 129.4(14) . . . . ?
C16 C17 C20' C21' 70.0(17) . . . . ?
C18 C17 C20' C21' -108.4(15) . . . . ?
C16 C17 C18 C19 1.4(2) . . . . ?
C20 C17 C18 C19 -175.69(15) . . . . ?
C20' C17 C18 C19 179.8(11) . . . . ?
C17 C18 C19 C14 -0.4(2) . . . . ?
C15 C14 C19 C18 -0.95(19) . . . . ?
C2 C14 C19 C18 174.73(12) . . . . ?
C2 C3 C24 C25 48.24(16) . . . . ?
C3 C3 C24 C25 -133.53(13) 2_655 . . . ?
C2 C3 C24 C29 -133.02(12) . . . . ?
C3 C3 C24 C29 45.22(18) 2_655 . . . ?
C29 C24 C25 C26 -1.44(17) . . . . ?
C3 C24 C25 C26 177.35(10) . . . . ?
C24 C25 C26 C27 0.28(18) . . . . ?
C25 C26 C27 C28 1.21(18) . . . . ?
C25 C26 C27 C30 -177.35(12) . . . . ?
C26 C27 C28 C29 -1.55(19) . . . . ?
C30 C27 C28 C29 177.06(13) . . . . ?
C27 C28 C29 C24 0.4(2) . . . . ?
C25 C24 C29 C28 1.11(17) . . . . ?
C3 C24 C29 C28 -177.69(11) . . . . ?
C26 C27 C30 C31 -4.6(2) . . . . ?
C28 C27 C30 C31 176.87(14) . . . . ?
C26 C27 C30 C33 115.77(16) . . . . ?
C28 C27 C30 C33 -62.76(18) . . . . ?
C26 C27 C30 C32 -124.75(15) . . . . ?
C28 C27 C30 C32 56.72(18) . . . . ?
