#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:55:31 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292854 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/16/1571637.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_1571637
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            'C42.75 H34'
_chemical_formula_weight         547.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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                 107.434(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.709(3)
_cell_length_b                   14.9107(19)
_cell_length_c                   22.817(3)
_cell_measurement_reflns_used    8792
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      22.46
_cell_measurement_theta_min      2.73
_cell_volume                     6721.9(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1558
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            143928
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.139
_diffrn_reflns_theta_max         25.139
_diffrn_reflns_theta_min         1.031
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.7342
_exptl_absorpt_correction_T_min  0.6809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_description       plate
_exptl_crystal_F_000             2324
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         11948
_refine_ls_number_restraints     281
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.0666
_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)+(0.1028P)²+2.0279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.2174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6256
_reflns_number_total             11948
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02458c2.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'direct methods' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1571637--1571645.cif.
;
_cod_original_cell_volume        6722.1(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1571637
_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   0.988
_shelx_estimated_absorpt_t_max   0.998
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.69599(15) 0.2276(2) 0.26217(14) 0.0333(8) Uani 1 1 d . . . . .
C2 C 0.76134(15) 0.2603(2) 0.30870(14) 0.0338(8) Uani 1 1 d . . . . .
C3 C 0.81405(15) 0.2457(2) 0.28666(14) 0.0334(8) Uani 1 1 d . . . . .
C4 C 0.78925(15) 0.2002(2) 0.22561(13) 0.0310(7) Uani 1 1 d . . . . .
C5 C 0.72173(15) 0.1887(2) 0.21127(13) 0.0315(7) Uani 1 1 d . . . . .
C6 C 0.64835(16) 0.3049(2) 0.23209(14) 0.0380(8) Uani 1 1 d . . . . .
C7 C 0.67383(18) 0.3916(2) 0.23110(18) 0.0507(10) Uani 1 1 d . . . . .
H7 H 0.720116 0.403667 0.251759 0.061 Uiso 1 1 calc R U . . .
C8 C 0.6322(2) 0.4600(3) 0.2004(2) 0.0674(12) Uani 1 1 d . . . . .
H8 H 0.650229 0.518576 0.200422 0.081 Uiso 1 1 calc R U . . .
C9 C 0.5652(2) 0.4442(3) 0.1697(2) 0.0674(12) Uani 1 1 d . . . . .
H9 H 0.536841 0.491708 0.149045 0.081 Uiso 1 1 calc R U . . .
C10 C 0.5396(2) 0.3588(3) 0.16928(18) 0.0603(11) Uani 1 1 d . . . . .
H10 H 0.493424 0.347223 0.148078 0.072 Uiso 1 1 calc R U . . .
C11 C 0.58099(17) 0.2899(3) 0.19959(16) 0.0479(9) Uani 1 1 d . . . . .
H11 H 0.562916 0.231073 0.198128 0.057 Uiso 1 1 calc R U . . .
C12 C 0.66617(15) 0.1550(2) 0.29390(14) 0.0355(8) Uani 1 1 d . . . . .
C13 C 0.61055(18) 0.1692(3) 0.31434(17) 0.0494(9) Uani 1 1 d . . . . .
H13 H 0.588143 0.225561 0.307783 0.059 Uiso 1 1 calc R U . . .
C14 C 0.5874(2) 0.1012(3) 0.3444(2) 0.0674(12) Uani 1 1 d . . . . .
H14 H 0.548470 0.111220 0.357347 0.081 Uiso 1 1 calc R U . . .
C15 C 0.6194(2) 0.0205(3) 0.35575(18) 0.0618(11) Uani 1 1 d . . . . .
H15 H 0.602883 -0.025794 0.376041 0.074 Uiso 1 1 calc R U . . .
C16 C 0.67608(19) 0.0070(3) 0.33737(17) 0.0523(10) Uani 1 1 d . . . . .
H16 H 0.699434 -0.048633 0.345867 0.063 Uiso 1 1 calc R U . . .
C17 C 0.69931(17) 0.0730(2) 0.30685(15) 0.0431(9) Uani 1 1 d . . . . .
H17 H 0.738518 0.062420 0.294419 0.052 Uiso 1 1 calc R U . . .
C18 C 0.76340(16) 0.2900(2) 0.37092(15) 0.0411(9) Uani 1 1 d . . . . .
C19 C 0.71521(17) 0.3483(3) 0.38172(17) 0.0534(10) Uani 1 1 d . . . . .
H19 H 0.680065 0.371208 0.348011 0.064 Uiso 1 1 calc R U . . .
C20 C 0.7182(2) 0.3729(3) 0.44093(19) 0.0693(13) Uani 1 1 d . . . . .
H20 H 0.685352 0.412979 0.447483 0.083 Uiso 1 1 calc R U . . .
C21 C 0.7683(2) 0.3398(3) 0.49039(19) 0.0741(14) Uani 1 1 d . . . . .
H21 H 0.770089 0.356811 0.530973 0.089 Uiso 1 1 calc R U . . .
C22 C 0.8153(2) 0.2826(3) 0.48081(17) 0.0675(12) Uani 1 1 d . . . . .
H22 H 0.850067 0.259706 0.514878 0.081 Uiso 1 1 calc R U . . .
C23 C 0.8130(2) 0.2576(3) 0.42230(16) 0.0526(10) Uani 1 1 d . . . . .
H23 H 0.846091 0.217198 0.416689 0.063 Uiso 1 1 calc R U . . .
C24 C 0.88556(15) 0.2687(2) 0.31787(13) 0.0326(8) Uani 1 1 d . . . . .
C25 C 0.90248(16) 0.3540(2) 0.34138(14) 0.0407(8) Uani 1 1 d . . . . .
H25 H 0.868116 0.398207 0.335849 0.049 Uiso 1 1 calc R U . . .
C26 C 0.96863(19) 0.3758(3) 0.37275(16) 0.0513(10) Uani 1 1 d . . . . .
H26 H 0.979170 0.434303 0.389421 0.062 Uiso 1 1 calc R U . . .
C27 C 1.01928(18) 0.3136(3) 0.38002(16) 0.0570(11) Uani 1 1 d . . . . .
H27 H 1.064739 0.328632 0.401715 0.068 Uiso 1 1 calc R U . . .
C28 C 1.00354(18) 0.2289(3) 0.35551(17) 0.0550(10) Uani 1 1 d . . . . .
H28 H 1.038321 0.185548 0.359922 0.066 Uiso 1 1 calc R U . . .
C29 C 0.93727(16) 0.2070(2) 0.32457(15) 0.0438(9) Uani 1 1 d . . . . .
H29 H 0.926973 0.148651 0.307602 0.053 Uiso 1 1 calc R U . . .
C30 C 0.83403(15) 0.1721(2) 0.18903(13) 0.0326(8) Uani 1 1 d . . . . .
C31 C 0.87891(17) 0.2315(2) 0.17549(15) 0.0449(9) Uani 1 1 d . . . . .
H31 H 0.880237 0.291898 0.189000 0.054 Uiso 1 1 calc R U . . .
C32 C 0.92188(17) 0.2045(3) 0.14264(16) 0.0513(10) Uani 1 1 d . . . . .
H32 H 0.952123 0.246481 0.133694 0.062 Uiso 1 1 calc R U . . .
C33 C 0.92107(18) 0.1179(3) 0.12300(16) 0.0531(10) Uani 1 1 d . . . . .
H33 H 0.950726 0.099372 0.100614 0.064 Uiso 1 1 calc R U . . .
C34 C 0.87702(19) 0.0579(3) 0.13592(16) 0.0516(10) Uani 1 1 d . . . . .
H34 H 0.876165 -0.002402 0.122246 0.062 Uiso 1 1 calc R U . . .
C35 C 0.83353(16) 0.0844(2) 0.16890(14) 0.0389(8) Uani 1 1 d . . . . .
H35 H 0.803342 0.042161 0.177626 0.047 Uiso 1 1 calc R U . . .
C36 C 0.67432(15) 0.1564(2) 0.15277(14) 0.0335(8) Uani 1 1 d . . . . .
C37 C 0.67104(16) 0.2002(2) 0.09784(15) 0.0419(9) Uani 1 1 d . . . . .
H37 H 0.702233 0.246893 0.097897 0.050 Uiso 1 1 calc R U . . .
C38 C 0.62345(17) 0.1768(3) 0.04364(16) 0.0486(9) Uani 1 1 d . . . . .
H38 H 0.621269 0.208466 0.006983 0.058 Uiso 1 1 calc R U . . .
C39 C 0.57881(17) 0.1074(3) 0.04228(16) 0.0492(10) Uani 1 1 d . . . . .
H39 H 0.546279 0.090801 0.004753 0.059 Uiso 1 1 calc R U . . .
C40 C 0.58186(16) 0.0627(2) 0.09551(16) 0.0450(9) Uani 1 1 d . . . . .
H40 H 0.551806 0.014207 0.094596 0.054 Uiso 1 1 calc R U . . .
C41 C 0.62838(16) 0.0874(2) 0.15072(15) 0.0388(8) Uani 1 1 d . . . . .
H41 H 0.628891 0.057084 0.187459 0.047 Uiso 1 1 calc R U . . .
C42 C 0.80188(15) 0.7349(2) 0.25588(14) 0.0328(8) Uani 1 1 d . . . . .
C43 C 0.77399(15) 0.7107(2) 0.30883(14) 0.0336(8) Uani 1 1 d . . . . .
C44 C 0.70622(15) 0.7242(2) 0.29100(14) 0.0344(8) Uani 1 1 d . . . . .
C45 C 0.68441(15) 0.7596(2) 0.22685(14) 0.0348(8) Uani 1 1 d . . . . .
C46 C 0.73870(15) 0.7662(2) 0.20581(14) 0.0337(8) Uani 1 1 d . . . . .
C47 C 0.83232(15) 0.6486(2) 0.23922(14) 0.0346(8) Uani 1 1 d . . . . .
C48 C 0.79166(17) 0.5872(2) 0.19952(17) 0.0486(9) Uani 1 1 d . . . . .
H48 H 0.744904 0.599805 0.181715 0.058 Uiso 1 1 calc R U . . .
C49 C 0.8177(2) 0.5082(3) 0.18538(19) 0.0604(11) Uani 1 1 d . . . . .
H49 H 0.788997 0.466621 0.158150 0.073 Uiso 1 1 calc R U . . .
C50 C 0.8852(2) 0.4892(3) 0.2106(2) 0.0621(11) Uani 1 1 d . . . . .
H50 H 0.903835 0.436023 0.199367 0.074 Uiso 1 1 calc R U . . .
C51 C 0.92554(19) 0.5475(2) 0.25187(18) 0.0551(10) Uani 1 1 d . . . . .
H51 H 0.972017 0.533669 0.270216 0.066 Uiso 1 1 calc R U . . .
C52 C 0.89954(16) 0.6255(2) 0.26707(15) 0.0407(8) Uani 1 1 d . . . . .
H52 H 0.927782 0.664271 0.296971 0.049 Uiso 1 1 calc R U . . .
C53 C 0.85112(15) 0.8145(2) 0.27178(14) 0.0335(8) Uani 1 1 d . . . . .
C54 C 0.90367(16) 0.8232(2) 0.24639(15) 0.0402(8) Uani 1 1 d . . . . .
H54 H 0.909517 0.779414 0.218138 0.048 Uiso 1 1 calc R U . . .
C55 C 0.94786(18) 0.8952(2) 0.26187(17) 0.0502(10) Uani 1 1 d . . . . .
H55 H 0.983900 0.900350 0.244310 0.060 Uiso 1 1 calc R U . . .
C56 C 0.93985(19) 0.9591(2) 0.30240(18) 0.0532(10) Uani 1 1 d . . . . .
H56 H 0.971786 1.006332 0.314939 0.064 Uiso 1 1 calc R U . . .
C57 C 0.88522(19) 0.9541(2) 0.32474(18) 0.0542(10) Uani 1 1 d . . . . .
H57 H 0.877777 1.000227 0.350739 0.065 Uiso 1 1 calc R U . . .
C58 C 0.84132(17) 0.8828(2) 0.30957(16) 0.0438(9) Uani 1 1 d . . . . .
H58 H 0.803702 0.880108 0.325218 0.053 Uiso 1 1 calc R U . . .
C59 C 0.81670(15) 0.6654(2) 0.36476(14) 0.0360(8) Uani 1 1 d . . . . .
C60 C 0.87586(18) 0.7035(3) 0.40295(16) 0.0518(10) Uani 1 1 d . . . . .
H60 H 0.887818 0.762691 0.394787 0.062 Uiso 1 1 calc R U . . .
C61 C 0.91743(19) 0.6574(3) 0.45231(17) 0.0612(11) Uani 1 1 d . . . . .
H61 H 0.957295 0.684989 0.477838 0.073 Uiso 1 1 calc R U . . .
C62 C 0.90114(19) 0.5711(3) 0.46464(17) 0.0535(10) Uani 1 1 d . . . . .
H62 H 0.929813 0.538771 0.498355 0.064 Uiso 1 1 calc R U . . .
C63 C 0.84304(19) 0.5325(3) 0.42760(17) 0.0514(10) Uani 1 1 d . . . . .
H63 H 0.831536 0.473083 0.435836 0.062 Uiso 1 1 calc R U . . .
C64 C 0.80108(17) 0.5790(2) 0.37847(15) 0.0433(9) Uani 1 1 d . . . . .
H64 H 0.760842 0.551332 0.353665 0.052 Uiso 1 1 calc R U . . .
C65 C 0.66024(15) 0.7059(2) 0.32805(15) 0.0373(8) Uani 1 1 d . . . . .
C66 C 0.67448(17) 0.7404(3) 0.38746(16) 0.0465(9) Uani 1 1 d . . . . .
H66 H 0.713441 0.776864 0.403345 0.056 Uiso 1 1 calc R U . . .
C67 C 0.63337(19) 0.7228(3) 0.42339(18) 0.0586(11) Uani 1 1 d . . . . .
H67 H 0.643269 0.747668 0.463453 0.070 Uiso 1 1 calc R U . . .
C68 C 0.5775(2) 0.6687(3) 0.4006(2) 0.0678(13) Uani 1 1 d . . . . .
H68 H 0.549173 0.655675 0.425374 0.081 Uiso 1 1 calc R U . . .
C69 C 0.56221(19) 0.6332(3) 0.3421(2) 0.0617(11) Uani 1 1 d . . . . .
H69 H 0.523614 0.595874 0.326786 0.074 Uiso 1 1 calc R U . . .
C70 C 0.60339(16) 0.6521(2) 0.30592(17) 0.0479(9) Uani 1 1 d . . . . .
H70 H 0.592692 0.628228 0.265546 0.057 Uiso 1 1 calc R U . . .
C71 C 0.61429(15) 0.7842(2) 0.19317(14) 0.0343(8) Uani 1 1 d . . . . .
C72 C 0.57682(16) 0.8412(2) 0.21793(16) 0.0430(9) Uani 1 1 d . . . . .
H72 H 0.596091 0.863864 0.258312 0.052 Uiso 1 1 calc R U . . .
C73 C 0.51165(17) 0.8658(3) 0.18490(18) 0.0520(10) Uani 1 1 d . . . . .
H73 H 0.486662 0.905239 0.202598 0.062 Uiso 1 1 calc R U . . .
C74 C 0.48289(18) 0.8330(3) 0.12626(18) 0.0578(11) Uani 1 1 d . . . . .
H74 H 0.438215 0.850123 0.103520 0.069 Uiso 1 1 calc R U . . .
C75 C 0.51895(18) 0.7758(3) 0.10092(17) 0.0558(10) Uani 1 1 d . . . . .
H75 H 0.499255 0.752868 0.060661 0.067 Uiso 1 1 calc R U . . .
C76 C 0.58409(17) 0.7515(2) 0.13413(16) 0.0466(9) Uani 1 1 d . . . . .
H76 H 0.608735 0.711709 0.116311 0.056 Uiso 1 1 calc R U . . .
C77 C 0.74269(15) 0.8065(2) 0.14784(14) 0.0351(8) Uani 1 1 d . . . . .
C78 C 0.70988(17) 0.8870(2) 0.12736(16) 0.0448(9) Uani 1 1 d . . . . .
H78 H 0.683987 0.914655 0.150372 0.054 Uiso 1 1 calc R U . . .
C79 C 0.71413(19) 0.9274(3) 0.07432(17) 0.0543(10) Uani 1 1 d . . . . .
H79 H 0.691255 0.982528 0.061421 0.065 Uiso 1 1 calc R U . . .
C80 C 0.75126(18) 0.8889(3) 0.03966(16) 0.0508(10) Uani 1 1 d . . . . .
H80 H 0.753951 0.916749 0.003020 0.061 Uiso 1 1 calc R U . . .
C81 C 0.78417(18) 0.8094(3) 0.05932(16) 0.0508(10) Uani 1 1 d . . . . .
H81 H 0.809807 0.781963 0.035980 0.061 Uiso 1 1 calc R U . . .
C82 C 0.78040(17) 0.7690(3) 0.11272(16) 0.0463(9) Uani 1 1 d . . . . .
H82 H 0.804062 0.714446 0.125737 0.056 Uiso 1 1 calc R U . . .
C83 C 0.5881(8) 0.9738(12) 0.5137(7) 0.082(4) Uani 0.343(2) 1 d D U P A -1
H83A H 0.573543 0.944014 0.473599 0.123 Uiso 0.343(2) 1 calc R U P A -1
H83B H 0.552973 1.015793 0.517013 0.123 Uiso 0.343(2) 1 calc R U P A -1
H83C H 0.595726 0.928755 0.546346 0.123 Uiso 0.343(2) 1 calc R U P A -1
C84 C 0.6538(7) 1.0250(9) 0.5202(6) 0.076(3) Uani 0.343(2) 1 d D U P A -1
H84A H 0.644494 1.070183 0.486901 0.091 Uiso 0.343(2) 1 calc R U P A -1
H84B H 0.665256 1.058264 0.559528 0.091 Uiso 0.343(2) 1 calc R U P A -1
C85 C 0.7109(7) 0.9770(9) 0.5188(6) 0.081(3) Uani 0.343(2) 1 d D U P A -1
H85A H 0.696135 0.935642 0.483357 0.097 Uiso 0.343(2) 1 calc R U P A -1
H85B H 0.723588 0.939093 0.556121 0.097 Uiso 0.343(2) 1 calc R U P A -1
C86 C 0.7841(6) 1.0267(10) 0.5145(6) 0.079(3) Uani 0.343(2) 1 d D U P A -1
H86A H 0.770365 1.066351 0.478054 0.095 Uiso 0.343(2) 1 calc R U P A -1
H86B H 0.798752 1.066880 0.550629 0.095 Uiso 0.343(2) 1 calc R U P A -1
C87 C 0.8559(8) 0.9733(11) 0.5107(7) 0.094(3) Uani 0.343(2) 1 d D U P A -1
H87A H 0.869705 0.931504 0.545950 0.113 Uiso 0.343(2) 1 calc R U P A -1
H87B H 0.843074 0.935961 0.473031 0.113 Uiso 0.343(2) 1 calc R U P A -1
C88 C 0.9112(8) 1.0203(10) 0.5102(6) 0.094(3) Uani 0.343(2) 1 d D U P A -1
H88A H 0.925503 1.054968 0.549004 0.113 Uiso 0.343(2) 1 calc R U P A -1
H88B H 0.896762 1.064501 0.476443 0.113 Uiso 0.343(2) 1 calc R U P A -1
C89 C 0.9705(7) 0.9765(10) 0.5039(5) 0.088(4) Uani 0.343(2) 1 d D U P A -1
H89A H 0.974115 0.916366 0.521917 0.132 Uiso 0.343(2) 1 calc R U P A -1
H89B H 1.010760 1.011522 0.525133 0.132 Uiso 0.343(2) 1 calc R U P A -1
H89C H 0.967145 0.971674 0.460218 0.132 Uiso 0.343(2) 1 calc R U P A -1
C83' C 0.4150(11) 0.965(2) 0.4856(12) 0.073(6) Uani 0.157(2) 1 d D U P A -2
H83D H 0.399080 1.010093 0.509076 0.109 Uiso 0.157(2) 1 calc R U P A -2
H83E H 0.402199 0.904925 0.496188 0.109 Uiso 0.157(2) 1 calc R U P A -2
H83F H 0.394458 0.975346 0.441580 0.109 Uiso 0.157(2) 1 calc R U P A -2
C84' C 0.4874(10) 0.9699(18) 0.5003(13) 0.054(4) Uani 0.157(2) 1 d D U P A -2
H84C H 0.500163 0.948912 0.543444 0.064 Uiso 0.157(2) 1 calc R U P A -2
H84D H 0.495520 0.917234 0.477114 0.064 Uiso 0.157(2) 1 calc R U P A -2
C85' C 0.5418(10) 1.017(2) 0.5024(14) 0.058(4) Uani 0.157(2) 1 d D U P A -2
H85C H 0.541734 1.068787 0.529784 0.070 Uiso 0.157(2) 1 calc R U P A -2
H85D H 0.533728 1.042706 0.460672 0.070 Uiso 0.157(2) 1 calc R U P A -2
C86' C 0.6248(9) 0.977(2) 0.5242(16) 0.070(3) Uani 0.157(2) 1 d D U P A -2
H86C H 0.635155 0.960796 0.568176 0.084 Uiso 0.157(2) 1 calc R U P A -2
H86D H 0.622987 0.919572 0.501848 0.084 Uiso 0.157(2) 1 calc R U P A -2
C87' C 0.6964(12) 1.0321(17) 0.5179(14) 0.073(3) Uani 0.157(2) 1 d D U P A -2
H87C H 0.682736 1.069255 0.480230 0.087 Uiso 0.157(2) 1 calc R U P A -2
H87D H 0.712086 1.073556 0.553213 0.087 Uiso 0.157(2) 1 calc R U P A -2
C88' C 0.7506(12) 0.9803(19) 0.5158(13) 0.071(4) Uani 0.157(2) 1 d D U P A -2
H88C H 0.730046 0.941143 0.479955 0.085 Uiso 0.157(2) 1 calc R U P A -2
H88D H 0.756767 0.940839 0.551937 0.085 Uiso 0.157(2) 1 calc R U P A -2
C89' C 0.8188(13) 0.989(2) 0.5132(14) 0.080(5) Uani 0.157(2) 1 d D U P A -2
H89D H 0.818838 0.987643 0.470289 0.120 Uiso 0.157(2) 1 calc R U P A -2
H89E H 0.846500 0.940260 0.536006 0.120 Uiso 0.157(2) 1 calc R U P A -2
H89F H 0.837464 1.046875 0.531575 0.120 Uiso 0.157(2) 1 calc R U P A -2
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 C5 102.2(2) . . ?
C2 C1 C12 107.2(2) . . ?
C5 C1 C12 111.9(3) . . ?
C2 C1 C6 112.8(3) . . ?
C5 C1 C6 105.5(2) . . ?
C12 C1 C6 116.4(3) . . ?
C3 C2 C18 127.8(3) . . ?
C3 C2 C1 109.7(3) . . ?
C18 C2 C1 121.9(3) . . ?
C2 C3 C24 126.0(3) . . ?
C2 C3 C4 109.3(3) . . ?
C24 C3 C4 124.7(3) . . ?
C5 C4 C30 127.3(3) . . ?
C5 C4 C3 109.0(3) . . ?
C30 C4 C3 123.7(3) . . ?
C4 C5 C36 128.3(3) . . ?
C4 C5 C1 109.8(3) . . ?
C36 C5 C1 121.3(2) . . ?
C11 C6 C7 117.6(3) . . ?
C11 C6 C1 121.7(3) . . ?
C7 C6 C1 120.3(3) . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119.2(4) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C6 121.3(4) . . ?
C10 C11 H11 119.3 . . ?
C6 C11 H11 119.3 . . ?
C13 C12 C17 118.1(3) . . ?
C13 C12 C1 123.1(3) . . ?
C17 C12 C1 118.6(3) . . ?
C12 C13 C14 120.1(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 121.3(4) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 118.9(4) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C12 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
C23 C18 C19 116.9(3) . . ?
C23 C18 C2 120.5(3) . . ?
C19 C18 C2 122.6(3) . . ?
C20 C19 C18 120.7(4) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.5(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 121.8(4) . . ?
C22 C23 H23 119.1 . . ?
C18 C23 H23 119.1 . . ?
C25 C24 C29 118.1(3) . . ?
C25 C24 C3 120.1(3) . . ?
C29 C24 C3 121.9(3) . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 119.4(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C29 120.1(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 121.1(3) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
C35 C30 C31 118.0(3) . . ?
C35 C30 C4 120.7(3) . . ?
C31 C30 C4 121.3(3) . . ?
C30 C31 C32 121.2(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 119.4(3) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C35 120.7(4) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 120.4(3) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C41 C36 C37 117.8(3) . . ?
C41 C36 C5 122.2(3) . . ?
C37 C36 C5 119.9(3) . . ?
C38 C37 C36 121.2(3) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 119.4(3) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 120.7(3) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C36 120.6(3) . . ?
C40 C41 H41 119.7 . . ?
C36 C41 H41 119.7 . . ?
C46 C42 C43 102.8(2) . . ?
C46 C42 C47 113.3(3) . . ?
C43 C42 C47 106.2(2) . . ?
C46 C42 C53 107.4(2) . . ?
C43 C42 C53 112.1(3) . . ?
C47 C42 C53 114.5(2) . . ?
C44 C43 C59 128.6(3) . . ?
C44 C43 C42 109.3(3) . . ?
C59 C43 C42 121.3(3) . . ?
C43 C44 C65 126.1(3) . . ?
C43 C44 C45 109.2(3) . . ?
C65 C44 C45 124.7(3) . . ?
C46 C45 C71 126.3(3) . . ?
C46 C45 C44 109.5(3) . . ?
C71 C45 C44 124.2(3) . . ?
C45 C46 C77 128.5(3) . . ?
C45 C46 C42 109.2(3) . . ?
C77 C46 C42 121.9(3) . . ?
C48 C47 C52 117.8(3) . . ?
C48 C47 C42 120.3(3) . . ?
C52 C47 C42 121.7(3) . . ?
C49 C48 C47 121.1(3) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C50 C49 C48 120.0(4) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 119.6(4) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C52 120.6(3) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C51 C52 C47 120.7(3) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
C54 C53 C58 118.2(3) . . ?
C54 C53 C42 121.5(3) . . ?
C58 C53 C42 120.2(3) . . ?
C53 C54 C55 120.5(3) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C56 C55 C54 120.4(3) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C57 119.5(3) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C56 C57 C58 120.2(3) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C57 C58 C53 121.0(3) . . ?
C57 C58 H58 119.5 . . ?
C53 C58 H58 119.5 . . ?
C64 C59 C60 117.3(3) . . ?
C64 C59 C43 120.0(3) . . ?
C60 C59 C43 122.6(3) . . ?
C61 C60 C59 121.6(4) . . ?
C61 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C60 C61 C62 120.0(3) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 119.2(3) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C62 C63 C64 120.7(4) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C63 C64 C59 121.1(3) . . ?
C63 C64 H64 119.4 . . ?
C59 C64 H64 119.4 . . ?
C70 C65 C66 118.4(3) . . ?
C70 C65 C44 121.4(3) . . ?
C66 C65 C44 120.2(3) . . ?
C67 C66 C65 121.4(3) . . ?
C67 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C66 C67 C68 119.1(4) . . ?
C66 C67 H67 120.4 . . ?
C68 C67 H67 120.4 . . ?
C67 C68 C69 120.9(4) . . ?
C67 C68 H68 119.6 . . ?
C69 C68 H68 119.6 . . ?
C70 C69 C68 119.6(4) . . ?
C70 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C69 C70 C65 120.6(4) . . ?
C69 C70 H70 119.7 . . ?
C65 C70 H70 119.7 . . ?
C72 C71 C76 117.8(3) . . ?
C72 C71 C45 121.8(3) . . ?
C76 C71 C45 120.3(3) . . ?
C71 C72 C73 121.1(3) . . ?
C71 C72 H72 119.5 . . ?
C73 C72 H72 119.5 . . ?
C74 C73 C72 120.1(4) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C75 C74 C73 119.8(3) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
C74 C75 C76 119.8(4) . . ?
C74 C75 H75 120.1 . . ?
C76 C75 H75 120.1 . . ?
C75 C76 C71 121.3(4) . . ?
C75 C76 H76 119.3 . . ?
C71 C76 H76 119.3 . . ?
C78 C77 C82 117.1(3) . . ?
C78 C77 C46 119.9(3) . . ?
C82 C77 C46 122.9(3) . . ?
C79 C78 C77 121.3(3) . . ?
C79 C78 H78 119.3 . . ?
C77 C78 H78 119.3 . . ?
C78 C79 C80 120.9(4) . . ?
C78 C79 H79 119.6 . . ?
C80 C79 H79 119.6 . . ?
C81 C80 C79 118.6(3) . . ?
C81 C80 H80 120.7 . . ?
C79 C80 H80 120.7 . . ?
C80 C81 C82 120.7(4) . . ?
C80 C81 H81 119.6 . . ?
C82 C81 H81 119.6 . . ?
C81 C82 C77 121.4(3) . . ?
C81 C82 H82 119.3 . . ?
C77 C82 H82 119.3 . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C84 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 C83 118.6(13) . . ?
C85 C84 H84A 107.7 . . ?
C83 C84 H84A 107.7 . . ?
C85 C84 H84B 107.7 . . ?
C83 C84 H84B 107.7 . . ?
H84A C84 H84B 107.1 . . ?
C84 C85 C86 123.4(12) . . ?
C84 C85 H85A 106.5 . . ?
C86 C85 H85A 106.5 . . ?
C84 C85 H85B 106.5 . . ?
C86 C85 H85B 106.5 . . ?
H85A C85 H85B 106.5 . . ?
C87 C86 C85 126.7(12) . . ?
C87 C86 H86A 105.6 . . ?
C85 C86 H86A 105.6 . . ?
C87 C86 H86B 105.6 . . ?
C85 C86 H86B 105.6 . . ?
H86A C86 H86B 106.1 . . ?
C88 C87 C86 120.8(13) . . ?
C88 C87 H87A 107.1 . . ?
C86 C87 H87A 107.1 . . ?
C88 C87 H87B 107.1 . . ?
C86 C87 H87B 107.1 . . ?
H87A C87 H87B 106.8 . . ?
C87 C88 C89 121.3(14) . . ?
C87 C88 H88A 107.0 . . ?
C89 C88 H88A 107.0 . . ?
C87 C88 H88B 107.0 . . ?
C89 C88 H88B 107.0 . . ?
H88A C88 H88B 106.8 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C84' C83' H83D 109.5 . . ?
C84' C83' H83E 109.5 . . ?
H83D C83' H83E 109.5 . . ?
C84' C83' H83F 109.5 . . ?
H83D C83' H83F 109.5 . . ?
H83E C83' H83F 109.5 . . ?
C85' C84' C83' 149(2) . . ?
C85' C84' H84C 99.4 . . ?
C83' C84' H84C 99.4 . . ?
C85' C84' H84D 99.4 . . ?
C83' C84' H84D 99.4 . . ?
H84C C84' H84D 104.0 . . ?
C84' C85' C86' 126(2) . . ?
C84' C85' H85C 105.9 . . ?
C86' C85' H85C 105.9 . . ?
C84' C85' H85D 105.9 . . ?
C86' C85' H85D 105.9 . . ?
H85C C85' H85D 106.3 . . ?
C87' C86' C85' 127(2) . . ?
C87' C86' H86C 105.5 . . ?
C85' C86' H86C 105.5 . . ?
C87' C86' H86D 105.5 . . ?
C85' C86' H86D 105.5 . . ?
H86C C86' H86D 106.1 . . ?
C88' C87' C86' 117.5(19) . . ?
C88' C87' H87C 107.9 . . ?
C86' C87' H87C 107.9 . . ?
C88' C87' H87D 107.9 . . ?
C86' C87' H87D 107.9 . . ?
H87C C87' H87D 107.2 . . ?
C87' C88' C89' 140(3) . . ?
C87' C88' H88C 102.0 . . ?
C89' C88' H88C 102.0 . . ?
C87' C88' H88D 102.0 . . ?
C89' C88' H88D 102.0 . . ?
H88C C88' H88D 104.7 . . ?
C88' C89' H89D 109.5 . . ?
C88' C89' H89E 109.5 . . ?
H89D C89' H89E 109.5 . . ?
C88' C89' H89F 109.5 . . ?
H89D C89' H89F 109.5 . . ?
H89E C89' H89F 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 1.528(4) . ?
C1 C5 1.529(4) . ?
C1 C12 1.531(4) . ?
C1 C6 1.539(4) . ?
C2 C3 1.349(4) . ?
C2 C18 1.476(4) . ?
C3 C24 1.479(4) . ?
C3 C4 1.495(4) . ?
C4 C5 1.348(4) . ?
C4 C30 1.482(4) . ?
C5 C36 1.481(4) . ?
C6 C11 1.388(4) . ?
C6 C7 1.400(5) . ?
C7 C8 1.382(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.375(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.382(5) . ?
C12 C17 1.391(5) . ?
C13 C14 1.387(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.362(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.393(5) . ?
C18 C19 1.400(5) . ?
C19 C20 1.383(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.361(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.384(4) . ?
C24 C29 1.386(4) . ?
C25 C26 1.381(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.384(4) . ?
C30 C31 1.384(4) . ?
C31 C32 1.384(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.365(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.392(4) . ?
C36 C37 1.397(4) . ?
C37 C38 1.375(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.370(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C46 1.529(4) . ?
C42 C43 1.530(4) . ?
C42 C47 1.530(4) . ?
C42 C53 1.536(4) . ?
C43 C44 1.354(4) . ?
C43 C59 1.480(4) . ?
C44 C65 1.476(4) . ?
C44 C45 1.493(4) . ?
C45 C46 1.352(4) . ?
C45 C71 1.471(4) . ?
C46 C77 1.477(4) . ?
C47 C48 1.382(4) . ?
C47 C52 1.389(4) . ?
C48 C49 1.374(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.372(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.366(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.370(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.384(4) . ?
C53 C58 1.387(4) . ?
C54 C55 1.386(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.372(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.375(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.375(5) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C64 1.387(5) . ?
C59 C60 1.394(4) . ?
C60 C61 1.379(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.380(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.373(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.382(5) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.388(5) . ?
C65 C66 1.397(5) . ?
C66 C67 1.372(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.378(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.382(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.382(5) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.380(4) . ?
C71 C76 1.392(5) . ?
C72 C73 1.384(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.381(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.371(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.383(5) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.389(4) . ?
C77 C82 1.393(4) . ?
C78 C79 1.379(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.383(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.373(5) . ?
C80 H80 0.9500 . ?
C81 C82 1.382(5) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C84 1.527(17) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.390(15) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.717(15) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.713(15) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.346(16) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.436(16) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C83' C84' 1.44(2) . ?
C83' H83D 0.9800 . ?
C83' H83E 0.9800 . ?
C83' H83F 0.9800 . ?
C84' C85' 1.319(17) . ?
C84' H84C 0.9900 . ?
C84' H84D 0.9900 . ?
C85' C86' 1.749(18) . ?
C85' H85C 0.9900 . ?
C85' H85D 0.9900 . ?
C86' C87' 1.739(19) . ?
C86' H86C 0.9900 . ?
C86' H86D 0.9900 . ?
C87' C88' 1.375(19) . ?
C87' H87C 0.9900 . ?
C87' H87D 0.9900 . ?
C88' C89' 1.44(2) . ?
C88' H88C 0.9900 . ?
C88' H88D 0.9900 . ?
C89' H89D 0.9800 . ?
C89' H89E 0.9800 . ?
C89' H89F 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
C5 C1 C2 C3 2.1(3) . . . . ?
C12 C1 C2 C3 119.9(3) . . . . ?
C6 C1 C2 C3 -110.7(3) . . . . ?
C5 C1 C2 C18 -169.8(3) . . . . ?
C12 C1 C2 C18 -52.0(4) . . . . ?
C6 C1 C2 C18 77.4(4) . . . . ?
C18 C2 C3 C24 -9.2(6) . . . . ?
C1 C2 C3 C24 179.5(3) . . . . ?
C18 C2 C3 C4 169.5(3) . . . . ?
C1 C2 C3 C4 -1.8(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C24 C3 C4 C5 179.4(3) . . . . ?
C2 C3 C4 C30 -178.4(3) . . . . ?
C24 C3 C4 C30 0.4(5) . . . . ?
C30 C4 C5 C36 -8.7(5) . . . . ?
C3 C4 C5 C36 172.4(3) . . . . ?
C30 C4 C5 C1 179.7(3) . . . . ?
C3 C4 C5 C1 0.8(4) . . . . ?
C2 C1 C5 C4 -1.8(3) . . . . ?
C12 C1 C5 C4 -116.2(3) . . . . ?
C6 C1 C5 C4 116.3(3) . . . . ?
C2 C1 C5 C36 -174.0(3) . . . . ?
C12 C1 C5 C36 71.6(4) . . . . ?
C6 C1 C5 C36 -55.9(4) . . . . ?
C2 C1 C6 C11 -165.2(3) . . . . ?
C5 C1 C6 C11 84.1(4) . . . . ?
C12 C1 C6 C11 -40.7(4) . . . . ?
C2 C1 C6 C7 21.8(4) . . . . ?
C5 C1 C6 C7 -88.9(3) . . . . ?
C12 C1 C6 C7 146.3(3) . . . . ?
C11 C6 C7 C8 2.1(5) . . . . ?
C1 C6 C7 C8 175.3(3) . . . . ?
C6 C7 C8 C9 -0.5(6) . . . . ?
C7 C8 C9 C10 -0.7(7) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C9 C10 C11 C6 1.4(6) . . . . ?
C7 C6 C11 C10 -2.5(5) . . . . ?
C1 C6 C11 C10 -175.7(3) . . . . ?
C2 C1 C12 C13 105.2(3) . . . . ?
C5 C1 C12 C13 -143.6(3) . . . . ?
C6 C1 C12 C13 -22.1(4) . . . . ?
C2 C1 C12 C17 -70.0(3) . . . . ?
C5 C1 C12 C17 41.2(4) . . . . ?
C6 C1 C12 C17 162.7(3) . . . . ?
C17 C12 C13 C14 -2.8(5) . . . . ?
C1 C12 C13 C14 -178.0(3) . . . . ?
C12 C13 C14 C15 1.6(6) . . . . ?
C13 C14 C15 C16 0.6(6) . . . . ?
C14 C15 C16 C17 -1.4(6) . . . . ?
C15 C16 C17 C12 0.1(5) . . . . ?
C13 C12 C17 C16 2.0(5) . . . . ?
C1 C12 C17 C16 177.5(3) . . . . ?
C3 C2 C18 C23 -39.1(5) . . . . ?
C1 C2 C18 C23 131.2(3) . . . . ?
C3 C2 C18 C19 143.4(4) . . . . ?
C1 C2 C18 C19 -46.2(5) . . . . ?
C23 C18 C19 C20 1.0(5) . . . . ?
C2 C18 C19 C20 178.5(3) . . . . ?
C18 C19 C20 C21 -0.6(6) . . . . ?
C19 C20 C21 C22 0.1(6) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C21 C22 C23 C18 0.6(6) . . . . ?
C19 C18 C23 C22 -1.0(5) . . . . ?
C2 C18 C23 C22 -178.6(3) . . . . ?
C2 C3 C24 C25 -50.2(5) . . . . ?
C4 C3 C24 C25 131.2(3) . . . . ?
C2 C3 C24 C29 129.9(4) . . . . ?
C4 C3 C24 C29 -48.7(5) . . . . ?
C29 C24 C25 C26 -2.6(5) . . . . ?
C3 C24 C25 C26 177.5(3) . . . . ?
C24 C25 C26 C27 1.5(5) . . . . ?
C25 C26 C27 C28 0.2(6) . . . . ?
C26 C27 C28 C29 -0.7(6) . . . . ?
C27 C28 C29 C24 -0.4(5) . . . . ?
C25 C24 C29 C28 2.0(5) . . . . ?
C3 C24 C29 C28 -178.0(3) . . . . ?
C5 C4 C30 C35 -52.8(5) . . . . ?
C3 C4 C30 C35 126.0(3) . . . . ?
C5 C4 C30 C31 129.2(4) . . . . ?
C3 C4 C30 C31 -52.1(4) . . . . ?
C35 C30 C31 C32 0.3(5) . . . . ?
C4 C30 C31 C32 178.4(3) . . . . ?
C30 C31 C32 C33 -0.3(5) . . . . ?
C31 C32 C33 C34 0.3(5) . . . . ?
C32 C33 C34 C35 -0.2(5) . . . . ?
C31 C30 C35 C34 -0.2(5) . . . . ?
C4 C30 C35 C34 -178.3(3) . . . . ?
C33 C34 C35 C30 0.2(5) . . . . ?
C4 C5 C36 C41 129.3(4) . . . . ?
C1 C5 C36 C41 -60.0(4) . . . . ?
C4 C5 C36 C37 -55.8(5) . . . . ?
C1 C5 C36 C37 114.8(3) . . . . ?
C41 C36 C37 C38 0.9(5) . . . . ?
C5 C36 C37 C38 -174.2(3) . . . . ?
C36 C37 C38 C39 -1.7(5) . . . . ?
C37 C38 C39 C40 0.7(5) . . . . ?
C38 C39 C40 C41 1.2(5) . . . . ?
C39 C40 C41 C36 -2.0(5) . . . . ?
C37 C36 C41 C40 1.0(5) . . . . ?
C5 C36 C41 C40 176.0(3) . . . . ?
C46 C42 C43 C44 1.2(3) . . . . ?
C47 C42 C43 C44 -118.0(3) . . . . ?
C53 C42 C43 C44 116.3(3) . . . . ?
C46 C42 C43 C59 171.7(3) . . . . ?
C47 C42 C43 C59 52.6(4) . . . . ?
C53 C42 C43 C59 -73.2(4) . . . . ?
C59 C43 C44 C65 8.2(6) . . . . ?
C42 C43 C44 C65 177.8(3) . . . . ?
C59 C43 C44 C45 -170.9(3) . . . . ?
C42 C43 C44 C45 -1.3(4) . . . . ?
C43 C44 C45 C46 0.9(4) . . . . ?
C65 C44 C45 C46 -178.2(3) . . . . ?
C43 C44 C45 C71 -178.3(3) . . . . ?
C65 C44 C45 C71 2.5(5) . . . . ?
C71 C45 C46 C77 6.3(6) . . . . ?
C44 C45 C46 C77 -172.9(3) . . . . ?
C71 C45 C46 C42 179.1(3) . . . . ?
C44 C45 C46 C42 -0.1(4) . . . . ?
C43 C42 C46 C45 -0.6(3) . . . . ?
C47 C42 C46 C45 113.5(3) . . . . ?
C53 C42 C46 C45 -119.0(3) . . . . ?
C43 C42 C46 C77 172.8(3) . . . . ?
C47 C42 C46 C77 -73.1(4) . . . . ?
C53 C42 C46 C77 54.4(4) . . . . ?
C46 C42 C47 C48 -27.5(4) . . . . ?
C43 C42 C47 C48 84.5(3) . . . . ?
C53 C42 C47 C48 -151.2(3) . . . . ?
C46 C42 C47 C52 158.1(3) . . . . ?
C43 C42 C47 C52 -89.8(3) . . . . ?
C53 C42 C47 C52 34.5(4) . . . . ?
C52 C47 C48 C49 -3.6(5) . . . . ?
C42 C47 C48 C49 -178.2(3) . . . . ?
C47 C48 C49 C50 -0.3(6) . . . . ?
C48 C49 C50 C51 3.0(6) . . . . ?
C49 C50 C51 C52 -1.7(6) . . . . ?
C50 C51 C52 C47 -2.3(6) . . . . ?
C48 C47 C52 C51 4.9(5) . . . . ?
C42 C47 C52 C51 179.4(3) . . . . ?
C46 C42 C53 C54 -97.5(3) . . . . ?
C43 C42 C53 C54 150.3(3) . . . . ?
C47 C42 C53 C54 29.2(4) . . . . ?
C46 C42 C53 C58 78.7(3) . . . . ?
C43 C42 C53 C58 -33.5(4) . . . . ?
C47 C42 C53 C58 -154.6(3) . . . . ?
C58 C53 C54 C55 4.3(5) . . . . ?
C42 C53 C54 C55 -179.4(3) . . . . ?
C53 C54 C55 C56 -0.3(5) . . . . ?
C54 C55 C56 C57 -3.9(6) . . . . ?
C55 C56 C57 C58 4.0(6) . . . . ?
C56 C57 C58 C53 0.1(6) . . . . ?
C54 C53 C58 C57 -4.2(5) . . . . ?
C42 C53 C58 C57 179.4(3) . . . . ?
C44 C43 C59 C64 54.1(5) . . . . ?
C42 C43 C59 C64 -114.5(3) . . . . ?
C44 C43 C59 C60 -130.6(4) . . . . ?
C42 C43 C59 C60 60.8(4) . . . . ?
C64 C59 C60 C61 0.2(5) . . . . ?
C43 C59 C60 C61 -175.2(3) . . . . ?
C59 C60 C61 C62 0.5(6) . . . . ?
C60 C61 C62 C63 -0.6(6) . . . . ?
C61 C62 C63 C64 0.0(6) . . . . ?
C62 C63 C64 C59 0.7(5) . . . . ?
C60 C59 C64 C63 -0.8(5) . . . . ?
C43 C59 C64 C63 174.8(3) . . . . ?
C43 C44 C65 C70 -126.1(4) . . . . ?
C45 C44 C65 C70 52.9(5) . . . . ?
C43 C44 C65 C66 51.9(5) . . . . ?
C45 C44 C65 C66 -129.1(3) . . . . ?
C70 C65 C66 C67 -0.5(5) . . . . ?
C44 C65 C66 C67 -178.6(3) . . . . ?
C65 C66 C67 C68 1.1(6) . . . . ?
C66 C67 C68 C69 -0.8(6) . . . . ?
C67 C68 C69 C70 -0.1(6) . . . . ?
C68 C69 C70 C65 0.6(6) . . . . ?
C66 C65 C70 C69 -0.3(5) . . . . ?
C44 C65 C70 C69 177.7(3) . . . . ?
C46 C45 C71 C72 -127.6(4) . . . . ?
C44 C45 C71 C72 51.5(5) . . . . ?
C46 C45 C71 C76 51.1(5) . . . . ?
C44 C45 C71 C76 -129.8(3) . . . . ?
C76 C71 C72 C73 -0.7(5) . . . . ?
C45 C71 C72 C73 178.0(3) . . . . ?
C71 C72 C73 C74 0.3(5) . . . . ?
C72 C73 C74 C75 0.3(6) . . . . ?
C73 C74 C75 C76 -0.3(6) . . . . ?
C74 C75 C76 C71 -0.1(6) . . . . ?
C72 C71 C76 C75 0.7(5) . . . . ?
C45 C71 C76 C75 -178.1(3) . . . . ?
C45 C46 C77 C78 42.0(5) . . . . ?
C42 C46 C77 C78 -130.1(3) . . . . ?
C45 C46 C77 C82 -140.4(4) . . . . ?
C42 C46 C77 C82 47.5(5) . . . . ?
C82 C77 C78 C79 0.5(5) . . . . ?
C46 C77 C78 C79 178.2(3) . . . . ?
C77 C78 C79 C80 0.1(6) . . . . ?
C78 C79 C80 C81 -0.3(6) . . . . ?
C79 C80 C81 C82 -0.2(5) . . . . ?
C80 C81 C82 C77 0.8(6) . . . . ?
C78 C77 C82 C81 -1.0(5) . . . . ?
C46 C77 C82 C81 -178.6(3) . . . . ?
C83 C84 C85 C86 170.4(11) . . . . ?
C84 C85 C86 C87 -178.3(12) . . . . ?
C85 C86 C87 C88 -177.0(13) . . . . ?
C86 C87 C88 C89 -176.8(11) . . . . ?
C83' C84' C85' C86' -176(4) . . . . ?
C84' C85' C86' C87' 171(2) . . . . ?
C85' C86' C87' C88' -156(3) . . . . ?
C86' C87' C88' C89' -177(4) . . . . ?
