#------------------------------------------------------------------------------
#$Date: 2021-03-04 04:52:37 +0200 (Thu, 04 Mar 2021) $
#$Revision: 262442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/84/4518498.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_4518498
loop_
_publ_author_name
'Wang, Jie'
'Shi, Dong'
_publ_section_title
;
 Correlation between the Intrinsic Photophysical Properties of the
 Spirobifluorene-Derived Monomer
;
_journal_issue                   8
_journal_name_full               'ACS Omega'
_journal_page_first              5972
_journal_page_last               5980
_journal_paper_doi               10.1021/acsomega.1c00262
_journal_volume                  6
_journal_year                    2021
_chemical_formula_sum            'C82 H68 Cl4 N4 O8'
_chemical_formula_weight         1379.20
_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
_cell_angle_alpha                106.676(2)
_cell_angle_beta                 95.767(3)
_cell_angle_gamma                116.781(2)
_cell_formula_units_Z            2
_cell_length_a                   15.1676(12)
_cell_length_b                   16.5831(13)
_cell_length_c                   17.0312(13)
_cell_measurement_reflns_used    2025
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      23.3350
_cell_measurement_theta_min      2.2813
_cell_volume                     3528.7(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.(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'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1177
_diffrn_reflns_av_unetI/netI     0.1351
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34150
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.28
_diffrn_source                   'Incoatec microfocus source 3.0'
_diffrn_source_type              microfocus
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.515
_refine_ls_extinction_coef       0.0040(8)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         12434
_refine_ls_number_restraints     273
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0965P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.2504
_reflns_number_gt                5761
_reflns_number_total             12434
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao1c00262_si_002.cif
_cod_data_source_block           spiroccl4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4518498--4518500.cif.
;
_cod_database_code               4518498
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 -0.07047(14) 0.42906(19) -0.19341(14) 0.1087(8) Uani d . . . 1.0 . .
Cl Cl2 0.13124(12) 0.49205(12) -0.09791(9) 0.0679(5) Uani d . . . 1.0 . .
Cl Cl3 0.02279(16) 0.31373(12) -0.24168(12) 0.0969(7) Uani d . . . 1.0 . .
Cl Cl4 0.09708(14) 0.49572(13) -0.26492(10) 0.0803(5) Uani d . . . 1.0 . .
O O1 0.4141(3) 1.2081(3) 0.7708(3) 0.0773(13) Uani d . . . 1.0 . .
O O2 0.1749(3) 0.7167(3) 0.9859(2) 0.0582(10) Uani d . . . 1.0 . .
O O3 0.4140(3) 0.4803(3) 0.7849(3) 0.0627(11) Uani d . . . 1.0 . .
O O4 0.9989(2) 0.7339(3) 0.5557(2) 0.0618(12) Uani d . . . 1.0 . .
O O5 0.4846(3) 0.7200(3) 0.0088(3) 0.0663(11) Uani d . . . 1.0 . .
O O6 0.4004(4) 1.0895(3) 0.0619(2) 0.0852(15) Uani d . . . 1.0 . .
O O7 -0.0856(3) 0.9103(3) 0.3901(3) 0.0668(12) Uani d . . . 1.0 . .
N N2 0.2662(3) 0.9282(3) 0.3013(2) 0.0384(10) Uani d . . . 1.0 . .
N N3 0.2554(3) 0.8113(3) 0.7019(2) 0.0465(11) Uani d . . . 1.0 . .
N N4 0.6100(3) 0.6693(3) 0.5768(2) 0.0396(10) Uani d . . . 1.0 . .
C C1 0.3384(3) 0.7117(3) 0.4250(3) 0.0282(10) Uani d . . . 1.0 . .
C C2 0.2773(3) 0.7001(3) 0.4906(2) 0.0266(9) Uani d . . . 1.0 . .
C C3 0.2955(3) 0.7694(3) 0.5674(3) 0.0313(10) Uani d . . . 1.0 . .
H H3 0.34671 0.835376 0.58197 0.038 Uiso calc U . R 1.0 . .
C C4 0.2381(3) 0.7421(3) 0.6241(3) 0.0341(11) Uani d . . . 1.0 . .
C C5 0.1626(4) 0.6436(3) 0.6008(3) 0.0418(12) Uani d . . . 1.0 . .
H H5 0.123777 0.624373 0.639161 0.05 Uiso calc U . R 1.0 . .
C C6 0.1441(3) 0.5744(3) 0.5226(3) 0.0371(11) Uani d . . . 1.0 . .
H H6 0.093139 0.508287 0.507846 0.045 Uiso calc U . R 1.0 . .
C C7 0.2002(3) 0.6019(3) 0.4662(3) 0.0297(10) Uani d . . . 1.0 . .
C C8 0.1986(3) 0.5470(3) 0.3806(3) 0.0306(10) Uani d . . . 1.0 . .
C C9 0.1372(3) 0.4500(3) 0.3263(3) 0.0386(12) Uani d . . . 1.0 . .
H H9 0.083978 0.405734 0.342958 0.046 Uiso calc U . R 1.0 . .
C C10 0.1541(3) 0.4182(3) 0.2482(3) 0.0432(13) Uani d . . . 1.0 . .
H H10 0.111375 0.352109 0.210987 0.052 Uiso calc U . R 1.0 . .
C C11 0.2330(3) 0.4818(3) 0.2227(3) 0.0376(11) Uani d . . . 1.0 . .
C C12 0.2956(3) 0.5788(3) 0.2774(3) 0.0319(10) Uani d . . . 1.0 . .
H H12 0.349987 0.622682 0.261459 0.038 Uiso calc U . R 1.0 . .
C C13 0.3612(3) 0.7975(3) 0.3986(2) 0.0290(10) Uani d . . . 1.0 . .
C C14 0.2932(3) 0.8174(3) 0.3594(3) 0.0321(10) Uani d . . . 1.0 . .
H H14 0.221449 0.773391 0.343869 0.038 Uiso calc U . R 1.0 . .
C C15 0.3314(3) 0.9034(3) 0.3430(3) 0.0318(10) Uani d . . . 1.0 . .
C C16 0.4375(3) 0.9673(3) 0.3655(3) 0.0366(11) Uani d . . . 1.0 . .
H H16 0.463157 1.026302 0.355495 0.044 Uiso calc U . R 1.0 . .
C C17 0.5052(3) 0.9452(3) 0.4021(3) 0.0370(11) Uani d . . . 1.0 . .
H H17 0.577027 0.988011 0.415645 0.044 Uiso calc U . R 1.0 . .
C C18 0.4682(3) 0.8611(3) 0.4190(3) 0.0295(10) Uani d . . . 1.0 . .
C C19 0.5201(3) 0.8212(3) 0.4589(3) 0.0303(10) Uani d . . . 1.0 . .
C C20 0.2774(3) 0.6104(3) 0.3551(3) 0.0280(10) Uani d . . . 1.0 . .
C C21 0.4467(3) 0.7341(3) 0.4633(2) 0.0288(10) Uani d . . . 1.0 . .
C C22 0.4735(3) 0.6827(3) 0.5003(3) 0.0302(10) Uani d . . . 1.0 . .
H H22 0.422512 0.623446 0.502163 0.036 Uiso calc U . R 1.0 . .
C C24 0.3668(4) 1.0449(4) 0.1181(3) 0.0535(15) Uani d . . . 1.0 . .
C C25 0.3911(7) 1.0321(6) -0.0207(4) 0.109(3) Uani d . . . 1.0 . .
H H25A 0.318978 0.981922 -0.048171 0.164 Uiso calc U . R 1.0 . .
H H25B 0.432275 1.00094 -0.017613 0.164 Uiso calc U . R 1.0 . .
H H25C 0.415357 1.073376 -0.053849 0.164 Uiso calc U . R 1.0 . .
C C26 0.3593(5) 1.1017(4) 0.1918(3) 0.0613(17) Uani d . . . 1.0 . .
H H26 0.375487 1.166594 0.200401 0.074 Uiso calc U . R 1.0 . .
C C27 0.3281(4) 1.0631(4) 0.2525(3) 0.0504(14) Uani d . . . 1.0 . .
H H27 0.326803 1.103142 0.304434 0.061 Uiso calc U . R 1.0 . .
C C28 0.3396(4) 0.9506(4) 0.1049(3) 0.0527(14) Uani d . . . 1.0 . .
H H28 0.343387 0.911053 0.054028 0.063 Uiso calc U . R 1.0 . .
C C29 0.3060(4) 0.9122(4) 0.1664(3) 0.0450(13) Uani d . . . 1.0 . .
H H29 0.287859 0.846798 0.15732 0.054 Uiso calc U . R 1.0 . .
C C30 0.2990(3) 0.9680(3) 0.2393(3) 0.0368(11) Uani d . . . 1.0 . .
C C31 0.0203(4) 0.9257(4) 0.2972(3) 0.0489(13) Uani d . . . 1.0 . .
H H31 -0.027355 0.930978 0.261298 0.059 Uiso calc U . R 1.0 . .
C C32 0.1067(4) 0.9302(4) 0.2741(3) 0.0448(13) Uani d . . . 1.0 . .
H H32 0.117642 0.938038 0.222142 0.054 Uiso calc U . R 1.0 . .
C C33 0.1783(3) 0.9232(3) 0.3265(3) 0.0365(11) Uani d . . . 1.0 . .
C C34 0.1599(3) 0.9126(3) 0.4019(3) 0.0378(11) Uani d . . . 1.0 . .
H H34 0.208093 0.908973 0.438863 0.045 Uiso calc U . R 1.0 . .
C C35 0.0727(4) 0.9072(4) 0.4247(3) 0.0421(12) Uani d . . . 1.0 . .
H H35 0.061319 0.899 0.476422 0.05 Uiso calc U . R 1.0 . .
C C36 0.0027(4) 0.9136(4) 0.3726(3) 0.0466(13) Uani d . . . 1.0 . .
C C37 -0.1260(4) 0.8619(5) 0.4452(4) 0.0698(18) Uani d . . . 1.0 . .
H H37A -0.136548 0.795876 0.423022 0.105 Uiso calc U . R 1.0 . .
H H37B -0.191584 0.858506 0.448743 0.105 Uiso calc U . R 1.0 . .
H H37C -0.077685 0.897945 0.501983 0.105 Uiso calc U . R 1.0 . .
C C38 0.5776(6) 0.7264(6) -0.0080(6) 0.108(3) Uani d . . . 1.0 . .
H H38A 0.562584 0.663416 -0.048552 0.161 Uiso calc U . R 1.0 . .
H H38B 0.625584 0.74388 0.045106 0.161 Uiso calc U . R 1.0 . .
H H38C 0.608314 0.776419 -0.032241 0.161 Uiso calc U . R 1.0 . .
C C39 0.4309(4) 0.6517(4) 0.0408(3) 0.0493(13) Uani d . . . 1.0 . .
C C40 0.4571(4) 0.5859(4) 0.0537(3) 0.0553(15) Uani d . . . 1.0 . .
H H40 0.51612 0.585855 0.03955 0.066 Uiso calc U . R 1.0 . .
C C41 0.3973(4) 0.5201(4) 0.0873(3) 0.0513(14) Uani d . . . 1.0 . .
H H41 0.416435 0.475662 0.096556 0.062 Uiso calc U . R 1.0 . .
C C42 0.3102(4) 0.5174(4) 0.1078(3) 0.0426(12) Uani d . . . 1.0 . .
C C43 0.2843(4) 0.5837(4) 0.0939(3) 0.0437(12) Uani d . . . 1.0 . .
H H43 0.224444 0.582892 0.106851 0.052 Uiso calc U . R 1.0 . .
C C44 0.3449(4) 0.6511(4) 0.0614(3) 0.0474(13) Uani d . . . 1.0 . .
H H44 0.327151 0.696811 0.05334 0.057 Uiso calc U . R 1.0 . .
C C45 0.0443(4) 0.4327(4) -0.1986(3) 0.0564(15) Uani d . . . 1.0 . .
N N1 0.2487(3) 0.4485(3) 0.1421(2) 0.0458(11) Uani d U . D 1.0 . .
C C46 0.157(2) 0.2962(10) 0.0090(16) 0.058(4) Uani d U P DG 0.365(10) A 1
H H46 0.141027 0.328584 -0.023017 0.07 Uiso calc U P R 0.365(10) A 1
C C47 0.210(2) 0.3464(9) 0.0948(17) 0.049(3) Uani d U P DG 0.365(10) A 1
C C48 0.233(2) 0.2990(12) 0.1417(12) 0.051(3) Uani d U P DG 0.365(10) A 1
H H48 0.268617 0.333289 0.200264 0.061 Uiso calc U P R 0.365(10) A 1
C C49 0.2030(18) 0.2013(12) 0.1028(10) 0.061(4) Uani d U P DG 0.365(10) A 1
H H49 0.218771 0.168881 0.134897 0.074 Uiso calc U P R 0.365(10) A 1
C C50 0.1503(18) 0.1511(8) 0.0171(10) 0.068(3) Uani d U P DG 0.365(10) A 1
C C51 0.1272(19) 0.1985(10) -0.0298(11) 0.065(4) Uani d U P DG 0.365(10) A 1
H H51 0.091181 0.164173 -0.088385 0.079 Uiso calc U P R 0.365(10) A 1
O O8 0.1280(14) 0.0560(10) -0.0222(9) 0.091(4) Uani d U P D 0.365(10) A 1
C C23 0.083(2) 0.0065(16) -0.1129(10) 0.135(8) Uani d U P D 0.365(10) A 1
H H23A 0.131931 0.038844 -0.142433 0.202 Uiso calc U P R 0.365(10) A 1
H H23B 0.020341 0.008561 -0.128251 0.202 Uiso calc U P R 0.365(10) A 1
H H23C 0.066622 -0.061393 -0.129569 0.202 Uiso calc U P R 0.365(10) A 1
C C46A 0.1686(13) 0.3160(8) 0.0090(10) 0.058(2) Uani d U P D 0.635(10) A 2
H H46A 0.162557 0.359462 -0.014282 0.069 Uiso calc U P R 0.635(10) A 2
C C47A 0.2143(15) 0.3480(7) 0.0948(10) 0.047(2) Uani d U P D 0.635(10) A 2
C C48A 0.2249(14) 0.2858(9) 0.1271(8) 0.053(2) Uani d U P D 0.635(10) A 2
H H48A 0.258519 0.309423 0.185698 0.064 Uiso calc U P R 0.635(10) A 2
C C49A 0.1883(11) 0.1895(8) 0.0776(7) 0.063(3) Uani d U P D 0.635(10) A 2
H H49A 0.195792 0.146888 0.101288 0.076 Uiso calc U P R 0.635(10) A 2
C C50A 0.1403(12) 0.1570(7) -0.0080(7) 0.075(3) Uani d U P D 0.635(10) A 2
C C51A 0.1321(12) 0.2208(8) -0.0419(8) 0.070(3) Uani d U P D 0.635(10) A 2
H H51A 0.100904 0.198384 -0.100922 0.084 Uiso calc U P R 0.635(10) A 2
O O8A 0.0975(7) 0.0604(6) -0.0628(6) 0.099(3) Uani d U P D 0.635(10) A 2
C C23A 0.1161(11) -0.0021(8) -0.0263(9) 0.115(5) Uani d U P D 0.635(10) A 2
H H23D 0.081662 -0.06862 -0.068798 0.172 Uiso calc U P R 0.635(10) A 2
H H23E 0.089121 -0.002112 0.023596 0.172 Uiso calc U P R 0.635(10) A 2
H H23F 0.189985 0.022631 -0.009294 0.172 Uiso calc U P R 0.635(10) A 2
C C52 1.0156(4) 0.6961(4) 0.4761(3) 0.0540(14) Uani d . . . 1.0 . .
H H52A 0.982408 0.625034 0.457147 0.081 Uiso calc U . R 1.0 . .
H H52B 1.089406 0.723743 0.482236 0.081 Uiso calc U . R 1.0 . .
H H52C 0.986501 0.713369 0.433943 0.081 Uiso calc U . R 1.0 . .
C C53 0.8149(3) 0.6418(4) 0.4911(3) 0.0462(13) Uani d . . . 1.0 . .
H H53 0.821277 0.604616 0.440255 0.055 Uiso calc U . R 1.0 . .
C C54 0.9007(3) 0.7101(4) 0.5577(3) 0.0436(12) Uani d . . . 1.0 . .
C C55 0.8898(3) 0.7603(4) 0.6334(3) 0.0492(14) Uani d . . . 1.0 . .
H H55 0.948421 0.805244 0.680262 0.059 Uiso calc U . R 1.0 . .
C C56 0.7947(4) 0.7451(4) 0.6407(3) 0.0470(13) Uani d . . . 1.0 . .
H H56 0.787844 0.780025 0.692404 0.056 Uiso calc U . R 1.0 . .
C C57 0.7092(3) 0.6793(4) 0.5730(3) 0.0381(11) Uani d . . . 1.0 . .
C C58 0.7183(3) 0.6274(4) 0.4986(3) 0.0428(12) Uani d . . . 1.0 . .
H H58 0.659184 0.581746 0.452301 0.051 Uiso calc U . R 1.0 . .
C C59 0.5579(3) 0.6224(3) 0.6287(3) 0.0366(11) Uani d . . . 1.0 . .
C C60 0.4890(3) 0.6447(3) 0.6654(3) 0.0380(11) Uani d . . . 1.0 . .
H H60 0.476303 0.692537 0.655501 0.046 Uiso calc U . R 1.0 . .
C C61 0.4389(4) 0.5967(4) 0.7167(3) 0.0427(12) Uani d . . . 1.0 . .
H H61 0.391205 0.611244 0.740346 0.051 Uiso calc U . R 1.0 . .
C C62 0.5750(3) 0.5526(3) 0.6461(3) 0.0379(11) Uani d . . . 1.0 . .
H H62 0.621352 0.536224 0.622032 0.045 Uiso calc U . R 1.0 . .
C C63 0.5254(3) 0.5068(4) 0.6979(3) 0.0433(12) Uani d . . . 1.0 . .
H H63 0.53845 0.459668 0.709047 0.052 Uiso calc U . R 1.0 . .
C C64 0.4577(4) 0.5289(4) 0.7333(3) 0.0426(12) Uani d . . . 1.0 . .
C C65 0.3335(5) 0.4912(5) 0.8131(4) 0.076(2) Uani d . . . 1.0 . .
H H65A 0.277013 0.46794 0.763688 0.114 Uiso calc U . R 1.0 . .
H H65B 0.359049 0.560105 0.846196 0.114 Uiso calc U . R 1.0 . .
H H65C 0.3088 0.453153 0.848743 0.114 Uiso calc U . R 1.0 . .
C C66 0.2317(4) 0.7849(3) 0.7737(3) 0.0415(12) Uani d . . . 1.0 . .
C C67 0.1477(4) 0.7827(4) 0.8003(3) 0.0474(13) Uani d . . . 1.0 . .
H H67 0.104027 0.796681 0.769628 0.057 Uiso calc U . R 1.0 . .
C C68 0.2943(4) 0.7642(4) 0.8182(3) 0.0460(13) Uani d . . . 1.0 . .
H H68 0.352065 0.765571 0.80023 0.055 Uiso calc U . R 1.0 . .
C C69 0.2741(4) 0.7412(4) 0.8891(3) 0.0504(14) Uani d . . . 1.0 . .
H H69 0.317733 0.727217 0.919599 0.06 Uiso calc U . R 1.0 . .
C C70 0.1266(4) 0.7605(4) 0.8711(3) 0.0496(14) Uani d . . . 1.0 . .
H H70 0.069201 0.760036 0.889248 0.06 Uiso calc U . R 1.0 . .
C C71 0.1886(4) 0.7390(4) 0.9150(3) 0.0435(12) Uani d . . . 1.0 . .
C C72 0.0844(5) 0.7049(5) 1.0114(4) 0.082(2) Uani d . . . 1.0 . .
H H72A 0.081345 0.764712 1.02161 0.123 Uiso calc U . R 1.0 . .
H H72B 0.085705 0.691413 1.063765 0.123 Uiso calc U . R 1.0 . .
H H72C 0.023888 0.650412 0.966316 0.123 Uiso calc U . R 1.0 . .
C C73 0.3581(6) 1.2428(5) 0.7348(4) 0.083(2) Uani d . . . 1.0 . .
H H73A 0.346582 1.21863 0.672888 0.124 Uiso calc U . R 1.0 . .
H H73B 0.39658 1.314156 0.757894 0.124 Uiso calc U . R 1.0 . .
H H73C 0.291868 1.219825 0.748472 0.124 Uiso calc U . R 1.0 . .
C C74 0.2743(4) 1.0408(4) 0.6921(3) 0.0512(14) Uani d . . . 1.0 . .
H H74 0.234164 1.060708 0.665152 0.061 Uiso calc U . R 1.0 . .
C C75 0.2376(4) 0.9424(4) 0.6756(3) 0.0469(13) Uani d . . . 1.0 . .
H H75 0.1723 0.895046 0.637039 0.056 Uiso calc U . R 1.0 . .
C C76 0.3699(4) 1.1094(4) 0.7481(3) 0.0511(14) Uani d . . . 1.0 . .
C C77 0.4283(4) 1.0790(4) 0.7858(3) 0.0520(14) Uani d . . . 1.0 . .
H H77 0.494204 1.125934 0.823634 0.062 Uiso calc U . R 1.0 . .
C C78 0.2952(4) 0.9129(3) 0.7148(3) 0.0378(11) Uani d . . . 1.0 . .
C C79 0.3921(4) 0.9824(4) 0.7692(3) 0.0498(14) Uani d . . . 1.0 . .
H H79 0.433243 0.962623 0.794934 0.06 Uiso calc U . R 1.0 . .
C C80 0.6512(3) 0.8041(3) 0.5300(3) 0.0355(11) Uani d . . . 1.0 . .
H H80 0.721793 0.827672 0.553024 0.043 Uiso calc U . R 1.0 . .
C C81 0.6237(3) 0.8556(3) 0.4916(3) 0.0372(11) Uani d . . . 1.0 . .
H H81 0.674723 0.913465 0.48757 0.045 Uiso calc U . R 1.0 . .
C C82 0.5783(3) 0.7190(3) 0.5357(3) 0.0348(11) Uani d . . . 1.0 . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C76 O1 C73 . . 117.5(5) ?
C71 O2 C72 . . 118.2(5) ?
C64 O3 C65 . . 117.3(5) ?
C54 O4 C52 . . 117.7(4) ?
C39 O5 C38 . . 116.7(5) ?
C24 O6 C25 . . 118.8(5) ?
C36 O7 C37 . . 116.4(5) ?
C33 N2 C30 . . 120.7(4) ?
C33 N2 C15 . . 122.0(4) ?
C30 N2 C15 . . 117.0(4) ?
C4 N3 C66 . . 121.4(4) ?
C4 N3 C78 . . 122.2(4) ?
C66 N3 C78 . . 116.3(4) ?
C59 N4 C82 . . 124.4(4) ?
C59 N4 C57 . . 118.7(4) ?
C82 N4 C57 . . 116.4(4) ?
C20 C1 C13 . . 117.0(3) ?
C20 C1 C2 . . 101.6(3) ?
C13 C1 C2 . . 116.7(3) ?
C20 C1 C21 . . 110.6(3) ?
C13 C1 C21 . . 101.7(3) ?
C2 C1 C21 . . 109.3(3) ?
C3 C2 C7 . . 121.7(4) ?
C3 C2 C1 . . 127.9(4) ?
C7 C2 C1 . . 110.2(3) ?
C2 C3 C4 . . 119.6(4) ?
C2 C3 H3 . . 120.2 ?
C4 C3 H3 . . 120.2 ?
N3 C4 C3 . . 120.3(4) ?
N3 C4 C5 . . 120.7(4) ?
C3 C4 C5 . . 119.0(4) ?
C6 C5 C4 . . 120.9(4) ?
C6 C5 H5 . . 119.5 ?
C4 C5 H5 . . 119.5 ?
C5 C6 C7 . . 120.0(4) ?
C5 C6 H6 . . 120.0 ?
C7 C6 H6 . . 120.0 ?
C6 C7 C2 . . 118.8(4) ?
C6 C7 C8 . . 132.7(4) ?
C2 C7 C8 . . 108.5(4) ?
C9 C8 C20 . . 119.1(4) ?
C9 C8 C7 . . 132.5(4) ?
C20 C8 C7 . . 108.4(3) ?
C10 C9 C8 . . 119.7(4) ?
C10 C9 H9 . . 120.2 ?
C8 C9 H9 . . 120.2 ?
C9 C10 C11 . . 121.2(4) ?
C9 C10 H10 . . 119.4 ?
C11 C10 H10 . . 119.4 ?
C12 C11 C10 . . 119.3(4) ?
C12 C11 N1 . . 120.1(4) ?
C10 C11 N1 . . 120.6(4) ?
C20 C12 C11 . . 119.2(4) ?
C20 C12 H12 . . 120.4 ?
C11 C12 H12 . . 120.4 ?
C14 C13 C18 . . 120.6(4) ?
C14 C13 C1 . . 128.8(4) ?
C18 C13 C1 . . 110.7(4) ?
C13 C14 C15 . . 119.2(4) ?
C13 C14 H14 . . 120.4 ?
C15 C14 H14 . . 120.4 ?
C16 C15 C14 . . 119.9(4) ?
C16 C15 N2 . . 117.6(4) ?
C14 C15 N2 . . 122.5(4) ?
C17 C16 C15 . . 120.5(5) ?
C17 C16 H16 . . 119.7 ?
C15 C16 H16 . . 119.7 ?
C16 C17 C18 . . 119.9(4) ?
C16 C17 H17 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C17 C18 C13 . . 119.8(4) ?
C17 C18 C19 . . 131.9(4) ?
C13 C18 C19 . . 108.2(4) ?
C81 C19 C21 . . 119.4(4) ?
C81 C19 C18 . . 131.3(4) ?
C21 C19 C18 . . 109.3(4) ?
C12 C20 C8 . . 121.5(4) ?
C12 C20 C1 . . 127.6(4) ?
C8 C20 C1 . . 110.9(3) ?
C22 C21 C19 . . 121.9(4) ?
C22 C21 C1 . . 127.9(4) ?
C19 C21 C1 . . 110.1(4) ?
C21 C22 C82 . . 118.8(4) ?
C21 C22 H22 . . 120.6 ?
C82 C22 H22 . . 120.6 ?
C28 C24 O6 . . 124.6(5) ?
C28 C24 C26 . . 119.8(5) ?
O6 C24 C26 . . 115.6(5) ?
O6 C25 H25A . . 109.5 ?
O6 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
O6 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C27 C26 C24 . . 119.3(5) ?
C27 C26 H26 . . 120.4 ?
C24 C26 H26 . . 120.4 ?
C30 C27 C26 . . 121.3(5) ?
C30 C27 H27 . . 119.3 ?
C26 C27 H27 . . 119.3 ?
C24 C28 C29 . . 120.0(5) ?
C24 C28 H28 . . 120.0 ?
C29 C28 H28 . . 120.0 ?
C30 C29 C28 . . 120.5(5) ?
C30 C29 H29 . . 119.7 ?
C28 C29 H29 . . 119.7 ?
C29 C30 C27 . . 119.0(5) ?
C29 C30 N2 . . 119.6(5) ?
C27 C30 N2 . . 121.2(4) ?
C32 C31 C36 . . 120.4(5) ?
C32 C31 H31 . . 119.8 ?
C36 C31 H31 . . 119.8 ?
C31 C32 C33 . . 120.6(5) ?
C31 C32 H32 . . 119.7 ?
C33 C32 H32 . . 119.7 ?
C34 C33 C32 . . 117.9(4) ?
C34 C33 N2 . . 122.6(4) ?
C32 C33 N2 . . 119.5(4) ?
C35 C34 C33 . . 121.4(5) ?
C35 C34 H34 . . 119.3 ?
C33 C34 H34 . . 119.3 ?
C36 C35 C34 . . 120.2(5) ?
C36 C35 H35 . . 119.9 ?
C34 C35 H35 . . 119.9 ?
C35 C36 C31 . . 119.4(5) ?
C35 C36 O7 . . 124.6(5) ?
C31 C36 O7 . . 116.0(5) ?
O7 C37 H37A . . 109.5 ?
O7 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
O7 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
O5 C38 H38A . . 109.5 ?
O5 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
O5 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
O5 C39 C44 . . 115.5(5) ?
O5 C39 C40 . . 124.8(5) ?
C44 C39 C40 . . 119.7(5) ?
C41 C40 C39 . . 119.8(5) ?
C41 C40 H40 . . 120.1 ?
C39 C40 H40 . . 120.1 ?
C42 C41 C40 . . 121.6(6) ?
C42 C41 H41 . . 119.2 ?
C40 C41 H41 . . 119.2 ?
C41 C42 C43 . . 118.0(5) ?
C41 C42 N1 . . 120.9(5) ?
C43 C42 N1 . . 121.1(5) ?
C44 C43 C42 . . 120.7(5) ?
C44 C43 H43 . . 119.6 ?
C42 C43 H43 . . 119.6 ?
C39 C44 C43 . . 120.1(5) ?
C39 C44 H44 . . 119.9 ?
C43 C44 H44 . . 119.9 ?
Cl1 C45 Cl3 . . 109.7(3) ?
Cl1 C45 Cl2 . . 111.4(3) ?
Cl3 C45 Cl2 . . 108.7(3) ?
Cl1 C45 Cl4 . . 108.5(3) ?
Cl3 C45 Cl4 . . 109.4(3) ?
Cl2 C45 Cl4 . . 109.2(3) ?
C11 N1 C42 . . 119.7(4) ?
C11 N1 C47A . . 123.3(9) ?
C42 N1 C47A . . 116.7(9) ?
C11 N1 C47 . . 121.8(15) ?
C42 N1 C47 . . 118.4(15) ?
C47 C46 C51 . . 120.0 ?
C47 C46 H46 . . 120.0 ?
C51 C46 H46 . . 120.0 ?
C48 C47 C46 . . 120.0 ?
C48 C47 N1 . . 114.1(16) ?
C46 C47 N1 . . 125.9(16) ?
C47 C48 C49 . . 120.0 ?
C47 C48 H48 . . 120.0 ?
C49 C48 H48 . . 120.0 ?
C50 C49 C48 . . 120.0 ?
C50 C49 H49 . . 120.0 ?
C48 C49 H49 . . 120.0 ?
O8 C50 C51 . . 120.5(11) ?
O8 C50 C49 . . 119.3(11) ?
C51 C50 C49 . . 120.0 ?
C50 C51 C46 . . 120.0 ?
C50 C51 H51 . . 120.0 ?
C46 C51 H51 . . 120.0 ?
C50 O8 C23 . . 119.9(16) ?
O8 C23 H23A . . 109.5 ?
O8 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
O8 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C47A C46A C51A . . 119.3(9) ?
C47A C46A H46A . . 120.4 ?
C51A C46A H46A . . 120.4 ?
C48A C47A C46A . . 119.9(7) ?
C48A C47A N1 . . 125.6(11) ?
C46A C47A N1 . . 114.5(11) ?
C47A C48A C49A . . 122.1(9) ?
C47A C48A H48A . . 118.9 ?
C49A C48A H48A . . 118.9 ?
C48A C49A C50A . . 117.9(10) ?
C48A C49A H49A . . 121.1 ?
C50A C49A H49A . . 121.1 ?
O8A C50A C49A . . 122.4(10) ?
O8A C50A C51A . . 117.3(10) ?
C49A C50A C51A . . 120.3(8) ?
C46A C51A C50A . . 120.5(9) ?
C46A C51A H51A . . 119.8 ?
C50A C51A H51A . . 119.8 ?
C50A O8A C23A . . 115.3(10) ?
O8A C23A H23D . . 109.5 ?
O8A C23A H23E . . 109.5 ?
H23D C23A H23E . . 109.5 ?
O8A C23A H23F . . 109.5 ?
H23D C23A H23F . . 109.5 ?
H23E C23A H23F . . 109.5 ?
O4 C52 H52A . . 109.5 ?
O4 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
O4 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C54 C53 C58 . . 119.7(4) ?
C54 C53 H53 . . 120.1 ?
C58 C53 H53 . . 120.1 ?
C53 C54 O4 . . 124.7(4) ?
C53 C54 C55 . . 119.6(4) ?
O4 C54 C55 . . 115.7(4) ?
C56 C55 C54 . . 120.3(4) ?
C56 C55 H55 . . 119.8 ?
C54 C55 H55 . . 119.8 ?
C55 C56 C57 . . 120.1(5) ?
C55 C56 H56 . . 119.9 ?
C57 C56 H56 . . 119.9 ?
C58 C57 C56 . . 120.3(4) ?
C58 C57 N4 . . 118.8(4) ?
C56 C57 N4 . . 120.8(4) ?
C57 C58 C53 . . 119.9(4) ?
C57 C58 H58 . . 120.1 ?
C53 C58 H58 . . 120.1 ?
C62 C59 C60 . . 117.7(4) ?
C62 C59 N4 . . 120.5(4) ?
C60 C59 N4 . . 121.8(5) ?
C61 C60 C59 . . 120.2(5) ?
C61 C60 H60 . . 119.9 ?
C59 C60 H60 . . 119.9 ?
C64 C61 C60 . . 120.8(5) ?
C64 C61 H61 . . 119.6 ?
C60 C61 H61 . . 119.6 ?
C63 C62 C59 . . 121.1(4) ?
C63 C62 H62 . . 119.4 ?
C59 C62 H62 . . 119.4 ?
C62 C63 C64 . . 120.7(5) ?
C62 C63 H63 . . 119.7 ?
C64 C63 H63 . . 119.7 ?
C61 C64 O3 . . 124.6(5) ?
C61 C64 C63 . . 119.5(5) ?
O3 C64 C63 . . 115.9(5) ?
O3 C65 H65A . . 109.5 ?
O3 C65 H65B . . 109.5 ?
H65A C65 H65B . . 109.5 ?
O3 C65 H65C . . 109.5 ?
H65A C65 H65C . . 109.5 ?
H65B C65 H65C . . 109.5 ?
C68 C66 C67 . . 119.2(5) ?
C68 C66 N3 . . 120.2(4) ?
C67 C66 N3 . . 120.6(5) ?
C66 C67 C70 . . 120.8(5) ?
C66 C67 H67 . . 119.6 ?
C70 C67 H67 . . 119.6 ?
C66 C68 C69 . . 120.9(5) ?
C66 C68 H68 . . 119.6 ?
C69 C68 H68 . . 119.6 ?
C68 C69 C71 . . 119.2(5) ?
C68 C69 H69 . . 120.4 ?
C71 C69 H69 . . 120.4 ?
C71 C70 C67 . . 119.9(5) ?
C71 C70 H70 . . 120.0 ?
C67 C70 H70 . . 120.0 ?
C70 C71 O2 . . 124.6(5) ?
C70 C71 C69 . . 120.0(5) ?
O2 C71 C69 . . 115.4(5) ?
O2 C72 H72A . . 109.5 ?
O2 C72 H72B . . 109.5 ?
H72A C72 H72B . . 109.5 ?
O2 C72 H72C . . 109.5 ?
H72A C72 H72C . . 109.5 ?
H72B C72 H72C . . 109.5 ?
O1 C73 H73A . . 109.5 ?
O1 C73 H73B . . 109.5 ?
H73A C73 H73B . . 109.5 ?
O1 C73 H73C . . 109.5 ?
H73A C73 H73C . . 109.5 ?
H73B C73 H73C . . 109.5 ?
C76 C74 C75 . . 119.4(5) ?
C76 C74 H74 . . 120.3 ?
C75 C74 H74 . . 120.3 ?
C78 C75 C74 . . 120.7(5) ?
C78 C75 H75 . . 119.7 ?
C74 C75 H75 . . 119.7 ?
O1 C76 C74 . . 125.2(6) ?
O1 C76 C77 . . 115.2(5) ?
C74 C76 C77 . . 119.6(5) ?
C79 C77 C76 . . 120.8(5) ?
C79 C77 H77 . . 119.6 ?
C76 C77 H77 . . 119.6 ?
C79 C78 C75 . . 119.3(5) ?
C79 C78 N3 . . 119.6(5) ?
C75 C78 N3 . . 121.1(4) ?
C77 C79 C78 . . 120.3(6) ?
C77 C79 H79 . . 119.9 ?
C78 C79 H79 . . 119.9 ?
C82 C80 C81 . . 121.6(4) ?
C82 C80 H80 . . 119.2 ?
C81 C80 H80 . . 119.2 ?
C80 C81 C19 . . 118.8(4) ?
C80 C81 H81 . . 120.6 ?
C19 C81 H81 . . 120.6 ?
C80 C82 C22 . . 119.4(4) ?
C80 C82 N4 . . 119.6(4) ?
C22 C82 N4 . . 121.0(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C45 . 1.727(6) ?
Cl2 C45 . 1.748(5) ?
Cl3 C45 . 1.754(6) ?
Cl4 C45 . 1.764(6) ?
O1 C76 . 1.369(7) ?
O1 C73 . 1.403(8) ?
O2 C71 . 1.371(6) ?
O2 C72 . 1.428(7) ?
O3 C64 . 1.380(6) ?
O3 C65 . 1.423(6) ?
O4 C54 . 1.365(5) ?
O4 C52 . 1.421(6) ?
O5 C39 . 1.362(6) ?
O5 C38 . 1.431(8) ?
O6 C24 . 1.373(6) ?
O6 C25 . 1.405(7) ?
O7 C36 . 1.383(6) ?
O7 C37 . 1.416(7) ?
N2 C33 . 1.416(6) ?
N2 C30 . 1.418(6) ?
N2 C15 . 1.430(6) ?
N3 C4 . 1.389(5) ?
N3 C66 . 1.438(6) ?
N3 C78 . 1.448(6) ?
N4 C59 . 1.412(6) ?
N4 C82 . 1.419(6) ?
N4 C57 . 1.448(5) ?
C1 C20 . 1.524(5) ?
C1 C13 . 1.517(6) ?
C1 C2 . 1.522(6) ?
C1 C21 . 1.537(6) ?
C2 C3 . 1.373(5) ?
C2 C7 . 1.410(6) ?
C3 C4 . 1.400(6) ?
C3 H3 . 0.95 ?
C4 C5 . 1.410(6) ?
C5 C6 . 1.388(6) ?
C5 H5 . 0.95 ?
C6 C7 . 1.386(6) ?
C6 H6 . 0.95 ?
C7 C8 . 1.470(6) ?
C8 C9 . 1.391(6) ?
C8 C20 . 1.399(6) ?
C9 C10 . 1.378(6) ?
C9 H9 . 0.95 ?
C10 C11 . 1.401(7) ?
C10 H10 . 0.95 ?
C11 C12 . 1.394(6) ?
C11 N1 . 1.414(6) ?
C12 C20 . 1.380(6) ?
C12 H12 . 0.95 ?
C13 C14 . 1.383(6) ?
C13 C18 . 1.414(6) ?
C14 C15 . 1.401(6) ?
C14 H14 . 0.95 ?
C15 C16 . 1.401(6) ?
C16 C17 . 1.386(7) ?
C16 H16 . 0.95 ?
C17 C18 . 1.378(6) ?
C17 H17 . 0.95 ?
C18 C19 . 1.464(6) ?
C19 C81 . 1.392(6) ?
C19 C21 . 1.400(6) ?
C21 C22 . 1.363(6) ?
C22 C82 . 1.410(6) ?
C22 H22 . 0.95 ?
C24 C28 . 1.365(8) ?
C24 C26 . 1.386(7) ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 C27 . 1.383(7) ?
C26 H26 . 0.95 ?
C27 C30 . 1.371(7) ?
C27 H27 . 0.95 ?
C28 C29 . 1.400(7) ?
C28 H28 . 0.95 ?
C29 C30 . 1.365(6) ?
C29 H29 . 0.95 ?
C31 C32 . 1.382(7) ?
C31 C36 . 1.388(7) ?
C31 H31 . 0.95 ?
C32 C33 . 1.402(7) ?
C32 H32 . 0.95 ?
C33 C34 . 1.385(6) ?
C34 C35 . 1.387(6) ?
C34 H34 . 0.95 ?
C35 C36 . 1.376(7) ?
C35 H35 . 0.95 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 C44 . 1.381(7) ?
C39 C40 . 1.382(8) ?
C40 C41 . 1.382(8) ?
C40 H40 . 0.95 ?
C41 C42 . 1.385(7) ?
C41 H41 . 0.95 ?
C42 C43 . 1.393(7) ?
C42 N1 . 1.432(6) ?
C43 C44 . 1.390(7) ?
C43 H43 . 0.95 ?
C44 H44 . 0.95 ?
N1 C47A . 1.435(9) ?
N1 C47 . 1.443(9) ?
C46 C47 . 1.39 ?
C46 C51 . 1.39 ?
C46 H46 . 0.95 ?
C47 C48 . 1.39 ?
C48 C49 . 1.39 ?
C48 H48 . 0.95 ?
C49 C50 . 1.39 ?
C49 H49 . 0.95 ?
C50 O8 . 1.385(13) ?
C50 C51 . 1.39 ?
C51 H51 . 0.95 ?
O8 C23 . 1.441(9) ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C46A C47A . 1.385(10) ?
C46A C51A . 1.371(10) ?
C46A H46A . 0.95 ?
C47A C48A . 1.359(11) ?
C48A C49A . 1.380(10) ?
C48A H48A . 0.95 ?
C49A C50A . 1.388(12) ?
C49A H49A . 0.95 ?
C50A O8A . 1.393(10) ?
C50A C51A . 1.388(13) ?
C51A H51A . 0.95 ?
O8A C23A . 1.462(14) ?
C23A H23D . 0.98 ?
C23A H23E . 0.98 ?
C23A H23F . 0.98 ?
C52 H52A . 0.98 ?
C52 H52B . 0.98 ?
C52 H52C . 0.98 ?
C53 C54 . 1.380(6) ?
C53 C58 . 1.400(6) ?
C53 H53 . 0.95 ?
C54 C55 . 1.389(7) ?
C55 C56 . 1.373(6) ?
C55 H55 . 0.95 ?
C56 C57 . 1.380(6) ?
C56 H56 . 0.95 ?
C57 C58 . 1.372(6) ?
C58 H58 . 0.95 ?
C59 C62 . 1.394(7) ?
C59 C60 . 1.403(6) ?
C60 C61 . 1.401(7) ?
C60 H60 . 0.95 ?
C61 C64 . 1.371(7) ?
C61 H61 . 0.95 ?
C62 C63 . 1.388(7) ?
C62 H62 . 0.95 ?
C63 C64 . 1.375(7) ?
C63 H63 . 0.95 ?
C65 H65A . 0.98 ?
C65 H65B . 0.98 ?
C65 H65C . 0.98 ?
C66 C68 . 1.376(7) ?
C66 C67 . 1.383(7) ?
C67 C70 . 1.386(7) ?
C67 H67 . 0.95 ?
C68 C69 . 1.388(7) ?
C68 H68 . 0.95 ?
C69 C71 . 1.399(7) ?
C69 H69 . 0.95 ?
C70 C71 . 1.372(7) ?
C70 H70 . 0.95 ?
C72 H72A . 0.98 ?
C72 H72B . 0.98 ?
C72 H72C . 0.98 ?
C73 H73A . 0.98 ?
C73 H73B . 0.98 ?
C73 H73C . 0.98 ?
C74 C76 . 1.385(7) ?
C74 C75 . 1.393(7) ?
C74 H74 . 0.95 ?
C75 C78 . 1.378(7) ?
C75 H75 . 0.95 ?
C76 C77 . 1.387(8) ?
C77 C79 . 1.364(8) ?
C77 H77 . 0.95 ?
C78 C79 . 1.390(7) ?
C79 H79 . 0.95 ?
C80 C82 . 1.386(7) ?
C80 C81 . 1.386(7) ?
C80 H80 . 0.95 ?
C81 H81 . 0.95 ?
