#------------------------------------------------------------------------------
#$Date: 2019-11-04 10:47:04 +0200 (Mon, 04 Nov 2019) $
#$Revision: 222522 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/39/4033948.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_4033948
loop_
_publ_author_name
'Sun, Zhe'
'Mio, Tatsuru'
'Ikemoto, Koki'
'Sato, Sota'
'Isobe, Hiroyuki'
_publ_section_title
;
 Synthesis, Structures, and Assembly of Geodesic Phenine Frameworks with
 Isoreticular Networks of [ n]Cyclo- para-phenylenes.
;
_journal_issue                   6
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3500
_journal_page_last               3507
_journal_paper_doi               10.1021/acs.joc.9b00085
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         'C156 H162, (C2 H4 Cl2)12'
_chemical_formula_sum            'C180 H210 Cl24'
_chemical_formula_weight         3224.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 119.64(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.830(4)
_cell_length_b                   32.960(7)
_cell_length_c                   18.840(4)
_cell_measurement_reflns_used    25619
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.799
_cell_measurement_theta_min      1.661
_cell_volume                     10163(5)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'SPring-8 BSS'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD MX225HE (Rayonix)'
_diffrn_measurement_method       'oscillation method, ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.85000
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            160768
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        30.664
_diffrn_reflns_theta_max         30.799
_diffrn_reflns_theta_min         0.739
_diffrn_source                   'SPring-8 BL38B1 bending magnet beamline'
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_description       rod
_exptl_crystal_F_000             3396
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1704
_refine_ls_number_reflns         18893
_refine_ls_number_restraints     1279
_refine_ls_restrained_S_all      1.960
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_gt           0.1387
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3864
_refine_ls_wR_factor_ref         0.4040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15656
_reflns_number_total             18893
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo9b00085_si_002.cif
_cod_data_source_block           p21m
_cod_original_cell_volume        10163(4)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4033948
_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   0.943
_shelx_estimated_absorpt_t_max   0.982
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.87052(14) 0.17467(6) 0.83093(15) 0.0585(5) Uani 1 1 d . . . . .
C2 C 0.89193(16) 0.13836(7) 0.87488(17) 0.0659(6) Uani 1 1 d . . . . .
H2 H 0.905194 0.138353 0.930523 0.079 Uiso 1 1 calc R U . . .
C3 C 0.8940(2) 0.10199(7) 0.83767(19) 0.0779(7) Uani 1 1 d . . . . .
C4 C 0.87122(18) 0.10243(7) 0.75611(18) 0.0720(7) Uani 1 1 d . . . . .
H4 H 0.870409 0.077575 0.730169 0.086 Uiso 1 1 calc R U . . .
C5 C 0.84910(14) 0.13832(6) 0.70980(16) 0.0620(6) Uani 1 1 d . . . . .
C6 C 0.85207(14) 0.17414(6) 0.75033(15) 0.0580(5) Uani 1 1 d . . . . .
H6 H 0.841008 0.199093 0.721507 0.070 Uiso 1 1 calc R U . . .
C7 C 0.81960(14) 0.13942(7) 0.62056(16) 0.0644(6) Uani 1 1 d . . . . .
C8 C 0.83732(19) 0.10869(8) 0.58081(19) 0.0818(8) Uani 1 1 d . . . . .
H8 H 0.870246 0.086451 0.611568 0.098 Uiso 1 1 calc R U . . .
C9 C 0.8077(2) 0.10998(11) 0.4969(2) 0.0985(11) Uani 1 1 d D . . . .
C10 C 0.7624(2) 0.14361(10) 0.45317(19) 0.0886(9) Uani 1 1 d . . . . .
H10 H 0.742518 0.145052 0.396035 0.106 Uiso 1 1 calc DR U . . .
C11 C 0.74591(15) 0.17505(7) 0.49183(16) 0.0672(6) Uani 1 1 d . . . . .
C12 C 0.77239(14) 0.17167(7) 0.57437(15) 0.0634(6) Uani 1 1 d . . . . .
H12 H 0.757690 0.192170 0.600176 0.076 Uiso 1 1 calc R U . . .
C13 C 0.7388(2) 0.250000 0.4848(2) 0.0678(8) Uani 1 2 d S T P . .
H13 H 0.789322 0.250000 0.534580 0.081 Uiso 1 2 calc R U P . .
C14 C 0.70311(15) 0.21331(7) 0.44962(16) 0.0651(6) Uani 1 1 d . . . . .
C15 C 0.62656(14) 0.21368(7) 0.37893(16) 0.0640(6) Uani 1 1 d . . . . .
H15 H 0.601819 0.188694 0.353673 0.077 Uiso 1 1 calc R U . . .
C16 C 0.58562(19) 0.250000 0.3446(2) 0.0606(7) Uani 1 2 d S T P . .
C17 C 0.49656(18) 0.250000 0.2818(2) 0.0593(7) Uani 1 2 d S T P . .
C18 C 0.45270(14) 0.28628(7) 0.25666(16) 0.0616(6) Uani 1 1 d . . . . .
H18 H 0.481539 0.311296 0.271102 0.074 Uiso 1 1 calc R U . . .
C19 C 0.36740(14) 0.28672(7) 0.21072(16) 0.0626(6) Uani 1 1 d . . . . .
C20 C 0.32582(19) 0.250000 0.1881(2) 0.0635(8) Uani 1 2 d S T P . .
H20 H 0.267868 0.249999 0.156645 0.076 Uiso 1 2 calc R U P . .
C21 C 0.32149(14) 0.32527(7) 0.19709(17) 0.0652(6) Uani 1 1 d . . . . .
C22 C 0.33650(15) 0.36026(8) 0.16595(18) 0.0731(7) Uani 1 1 d . . . . .
H22 H 0.377535 0.360136 0.150560 0.088 Uiso 1 1 calc R U . . .
C23 C 0.29256(18) 0.39542(8) 0.1569(2) 0.0820(8) Uani 1 1 d . . . . .
C24 C 0.23581(17) 0.39560(8) 0.18428(19) 0.0750(7) Uani 1 1 d . . . . .
H24 H 0.207315 0.420011 0.180490 0.090 Uiso 1 1 calc R U . . .
C25 C 0.21960(15) 0.36134(7) 0.21682(16) 0.0670(6) Uani 1 1 d . . . . .
C26 C 0.26207(16) 0.32619(7) 0.22039(18) 0.0690(6) Uani 1 1 d . . . . .
H26 H 0.250025 0.301899 0.239478 0.083 Uiso 1 1 calc R U . . .
C28 C 0.1105(3) 0.39320(10) 0.2400(3) 0.1075(13) Uani 1 1 d . . . . .
H171 H 0.110871 0.416418 0.210346 0.129 Uiso 1 1 calc R U . . .
C29 C 0.0584(3) 0.39266(12) 0.2729(3) 0.1187(15) Uani 1 1 d D U . . .
C30 C 0.0570(3) 0.35805(10) 0.3145(3) 0.1029(12) Uani 1 1 d . . . . .
H30 H 0.022049 0.357219 0.337426 0.123 Uiso 1 1 calc R U . . .
C27 C 0.16172(17) 0.36110(7) 0.24924(17) 0.0713(6) Uani 1 1 d . . . . .
C31 C 0.10506(17) 0.32516(7) 0.32294(16) 0.0691(6) Uani 1 1 d . . . . .
C32 C 0.15618(16) 0.32729(7) 0.29027(15) 0.0636(6) Uani 1 1 d . . . . .
H32 H 0.189404 0.304447 0.296094 0.076 Uiso 1 1 calc R U . A -1
C34 C 0.0999(2) 0.250000 0.3263(2) 0.0670(8) Uani 1 2 d S T P . .
H34 H 0.095837 0.250000 0.273972 0.080 Uiso 1 2 calc R U P . .
C35 C 0.10275(16) 0.28673(7) 0.36321(15) 0.0635(6) Uani 1 1 d . . . . .
C36 C 0.11134(15) 0.28638(6) 0.44137(15) 0.0610(6) Uani 1 1 d . . . . .
H36 H 0.112075 0.311381 0.466821 0.073 Uiso 1 1 calc R U . . .
C37 C 0.11886(18) 0.250000 0.48285(19) 0.0551(7) Uani 1 2 d S T P . .
C38 C 0.14513(17) 0.250000 0.57116(19) 0.0530(6) Uani 1 2 d S T P . .
C39 C 0.16489(13) 0.21370(6) 0.61635(14) 0.0535(5) Uani 1 1 d . . . . .
H39 H 0.150561 0.188599 0.587820 0.064 Uiso 1 1 calc DR U . . .
C40 C 0.20463(13) 0.21323(5) 0.70126(14) 0.0537(5) Uani 1 1 d . . . . .
C41 C 0.22361(18) 0.250000 0.74301(19) 0.0539(6) Uani 1 2 d S T P . .
H41 H 0.249954 0.250000 0.800959 0.065 Uiso 1 2 calc R U P . .
C42 C 0.23713(14) 0.17455(6) 0.74610(14) 0.0550(5) Uani 1 1 d . . . . .
C43 C 0.31860(13) 0.17405(6) 0.80684(14) 0.0568(5) Uani 1 1 d . . . . .
H43 H 0.348297 0.198812 0.822413 0.068 Uiso 1 1 calc R U . . .
C44 C 0.35805(14) 0.13822(5) 0.84561(14) 0.0553(5) Uani 1 1 d . . . . .
C45 C 0.31072(15) 0.10289(6) 0.82536(16) 0.0622(6) Uani 1 1 d . . . . .
H45 H 0.335766 0.078216 0.852106 0.075 Uiso 1 1 calc R U . . .
C46 C 0.22824(15) 0.10285(6) 0.76732(16) 0.0643(6) Uani 1 1 d . . . . .
C47 C 0.19276(14) 0.13894(6) 0.72636(14) 0.0585(5) Uani 1 1 d . . . . .
H47 H 0.137228 0.139008 0.684244 0.070 Uiso 1 1 calc DR U . . .
C48 C 0.44771(14) 0.13855(6) 0.90344(14) 0.0566(5) Uani 1 1 d . . . . .
C49 C 0.49357(13) 0.17261(6) 0.90800(15) 0.0566(5) Uani 1 1 d . . . . .
H49 H 0.466290 0.195239 0.874182 0.068 Uiso 1 1 calc R U . . .
C50 C 0.57729(13) 0.17491(6) 0.95975(15) 0.0564(5) Uani 1 1 d . . . . .
C51 C 0.61759(15) 0.14106(7) 1.00687(18) 0.0694(6) Uani 1 1 d . . . . .
H272 H 0.675243 0.141758 1.041092 0.083 Uiso 1 1 calc DR U . . .
C52 C 0.57465(17) 0.10622(7) 1.0045(2) 0.0772(7) Uani 1 1 d . . . . .
C53 C 0.49006(16) 0.10576(7) 0.95284(18) 0.0716(7) Uani 1 1 d . . . . .
H53 H 0.460346 0.082175 0.951345 0.086 Uiso 1 1 calc R U . . .
C54 C 0.58467(18) 0.250000 0.9644(2) 0.0572(7) Uani 1 2 d S T P . .
H54 H 0.535762 0.250000 0.967337 0.069 Uiso 1 2 calc R U P . .
C55 C 0.61966(13) 0.21321(6) 0.96223(14) 0.0553(5) Uani 1 1 d . . . . .
C56 C 0.69033(13) 0.21371(6) 0.95594(14) 0.0551(5) Uani 1 1 d . . . . .
H56 H 0.715642 0.188717 0.956308 0.066 Uiso 1 1 calc R U . . .
C57 C 0.72509(17) 0.250000 0.94908(18) 0.0534(6) Uani 1 2 d S T P . .
C58 C 0.78787(17) 0.250000 0.92326(18) 0.0521(6) Uani 1 2 d S T P . .
C59 C 0.81380(13) 0.21363(6) 0.90431(14) 0.0555(5) Uani 1 1 d . . . . .
H59 H 0.799775 0.188532 0.918992 0.067 Uiso 1 1 calc R U . . .
C60 C 0.85935(13) 0.21343(6) 0.86470(14) 0.0557(5) Uani 1 1 d . . . . .
C61 C 0.88219(18) 0.250000 0.84525(19) 0.0558(7) Uani 1 2 d S T P . .
H61 H 0.913667 0.250001 0.818449 0.067 Uiso 1 2 calc DR U P . .
C62 C 0.9194(3) 0.06264(9) 0.8872(2) 0.1080(12) Uani 1 1 d D . . . .
C63 C 1.0019(6) 0.0667(3) 0.9611(9) 0.143(5) Uani 0.504(10) 1 d D . P B 2
H63F H 1.000269 0.087851 0.996905 0.214 Uiso 0.504(10) 1 calc R U P B 2
H63E H 1.041899 0.074158 0.944448 0.214 Uiso 0.504(10) 1 calc R U P B 2
H63D H 1.017663 0.040841 0.990561 0.214 Uiso 0.504(10) 1 calc R U P B 2
C63A C 0.9499(12) 0.0673(3) 0.9734(6) 0.142(6) Uani 0.496(10) 1 d D . P B 1
H63A H 0.906072 0.077383 0.982491 0.213 Uiso 0.496(10) 1 calc R U P B 1
H63C H 0.995247 0.086747 0.995810 0.213 Uiso 0.496(10) 1 calc R U P B 1
H63B H 0.969170 0.041054 1.000589 0.213 Uiso 0.496(10) 1 calc R U P B 1
C64 C 0.8560(6) 0.0578(2) 0.9254(6) 0.111(3) Uani 0.504(10) 1 d D . P B 2
H64F H 0.870813 0.033519 0.959940 0.166 Uiso 0.504(10) 1 calc R U P B 2
H64E H 0.799681 0.055136 0.880436 0.166 Uiso 0.504(10) 1 calc R U P B 2
H64D H 0.860414 0.081762 0.958012 0.166 Uiso 0.504(10) 1 calc R U P B 2
C64A C 0.8581(7) 0.0299(3) 0.8419(8) 0.115(4) Uani 0.496(10) 1 d D . P B 1
H69B H 0.845881 0.029388 0.784887 0.173 Uiso 0.496(10) 1 calc R U P B 1
H64C H 0.807890 0.035229 0.843710 0.173 Uiso 0.496(10) 1 calc R U P B 1
H64A H 0.880630 0.003555 0.867343 0.173 Uiso 0.496(10) 1 calc R U P B 1
C65 C 0.8979(12) 0.0238(3) 0.8371(8) 0.154(6) Uani 0.504(10) 1 d D . P B 2
H65D H 0.938284 0.018965 0.819513 0.231 Uiso 0.504(10) 1 calc R U P B 2
H65F H 0.843518 0.026437 0.789020 0.231 Uiso 0.504(10) 1 calc R U P B 2
H65E H 0.898235 0.000905 0.870477 0.231 Uiso 0.504(10) 1 calc R U P B 2
C65A C 1.0034(5) 0.04818(18) 0.8830(5) 0.097(3) Uani 0.496(10) 1 d D . P B 1
H65C H 1.041706 0.070961 0.899003 0.145 Uiso 0.496(10) 1 calc R U P B 1
H65A H 0.987474 0.039814 0.827181 0.145 Uiso 0.496(10) 1 calc R U P B 1
H65B H 1.029619 0.025387 0.920384 0.145 Uiso 0.496(10) 1 calc R U P B 1
C69 C 0.8251(4) 0.07354(15) 0.4558(3) 0.1391(18) Uani 1 1 d D U . . .
C70 C 0.9125(5) 0.0655(4) 0.4936(5) 0.151(4) Uani 0.660(9) 1 d D U P C 1
H70E H 0.932877 0.055675 0.549439 0.227 Uiso 0.660(9) 1 calc R U P C 1
H70D H 0.941111 0.090578 0.494895 0.227 Uiso 0.660(9) 1 calc R U P C 1
H70F H 0.922187 0.044908 0.461849 0.227 Uiso 0.660(9) 1 calc R U P C 1
C70A C 0.8639(16) 0.0387(5) 0.5093(9) 0.149(5) Uani 0.340(9) 1 d D U P C 2
H70B H 0.825682 0.026465 0.524253 0.223 Uiso 0.340(9) 1 calc R U P C 2
H70C H 0.913090 0.047654 0.558764 0.223 Uiso 0.340(9) 1 calc R U P C 2
H70A H 0.878927 0.018572 0.480674 0.223 Uiso 0.340(9) 1 calc R U P C 2
C71 C 0.7917(8) 0.0326(2) 0.4740(6) 0.156(4) Uani 0.660(9) 1 d D U P C 1
H71E H 0.807447 0.009457 0.452011 0.234 Uiso 0.660(9) 1 calc R U P C 1
H71D H 0.732065 0.033822 0.448073 0.234 Uiso 0.660(9) 1 calc R U P C 1
H71F H 0.815259 0.029285 0.533113 0.234 Uiso 0.660(9) 1 calc R U P C 1
C71A C 0.7542(14) 0.0638(6) 0.3778(12) 0.183(7) Uani 0.340(9) 1 d D U P C 2
H71A H 0.732078 0.088667 0.345956 0.275 Uiso 0.340(9) 1 calc R U P C 2
H71B H 0.770094 0.044999 0.347766 0.275 Uiso 0.340(9) 1 calc R U P C 2
H71C H 0.712430 0.051002 0.387058 0.275 Uiso 0.340(9) 1 calc R U P C 2
C72 C 0.7929(6) 0.0800(3) 0.3662(4) 0.122(3) Uani 0.660(9) 1 d D U P C 1
H72E H 0.800014 0.055083 0.341962 0.183 Uiso 0.660(9) 1 calc R U P C 1
H72F H 0.822932 0.102196 0.358347 0.183 Uiso 0.660(9) 1 calc R U P C 1
H72D H 0.734723 0.086880 0.339759 0.183 Uiso 0.660(9) 1 calc R U P C 1
C72A C 0.8955(10) 0.0986(5) 0.4551(11) 0.164(6) Uani 0.340(9) 1 d D U P C 2
H72A H 0.939271 0.103079 0.511374 0.246 Uiso 0.340(9) 1 calc R U P C 2
H72C H 0.917059 0.083672 0.424962 0.246 Uiso 0.340(9) 1 calc R U P C 2
H72B H 0.874044 0.124880 0.428639 0.246 Uiso 0.340(9) 1 calc R U P C 2
C76 C 0.3081(3) 0.43423(11) 0.1206(4) 0.1253(17) Uani 1 1 d D U . . .
C77 C 0.300(2) 0.4203(5) 0.0365(13) 0.185(12) Uani 0.314(11) 1 d D . P D 2
H77D H 0.336742 0.397150 0.045975 0.278 Uiso 0.314(11) 1 calc R U P D 2
H77E H 0.243853 0.412295 -0.001289 0.278 Uiso 0.314(11) 1 calc R U P D 2
H77F H 0.315882 0.442769 0.012911 0.278 Uiso 0.314(11) 1 calc R U P D 2
C77A C 0.3666(8) 0.4295(3) 0.0904(11) 0.160(5) Uani 0.686(11) 1 d D U P D 1
H77C H 0.339239 0.416480 0.036584 0.241 Uiso 0.686(11) 1 calc R U P D 1
H77A H 0.412587 0.412579 0.128593 0.241 Uiso 0.686(11) 1 calc R U P D 1
H77B H 0.386939 0.456204 0.086015 0.241 Uiso 0.686(11) 1 calc R U P D 1
C78 C 0.4037(9) 0.4414(5) 0.1730(17) 0.164(10) Uani 0.314(11) 1 d D . P D 2
H78D H 0.419070 0.464354 0.150464 0.246 Uiso 0.314(11) 1 calc R U P D 2
H78F H 0.432433 0.416951 0.171330 0.246 Uiso 0.314(11) 1 calc R U P D 2
H78E H 0.418549 0.447267 0.229715 0.246 Uiso 0.314(11) 1 calc R U P D 2
C78A C 0.3312(5) 0.46953(16) 0.1835(7) 0.148(4) Uani 0.686(11) 1 d D U P D 1
H78B H 0.384408 0.463889 0.231555 0.221 Uiso 0.686(11) 1 calc R U P D 1
H78C H 0.289600 0.471802 0.200201 0.221 Uiso 0.686(11) 1 calc R U P D 1
H78A H 0.334065 0.495042 0.158378 0.221 Uiso 0.686(11) 1 calc R U P D 1
C79 C 0.2564(12) 0.4679(4) 0.1108(16) 0.139(7) Uani 0.314(11) 1 d D . P D 2
H79E H 0.271112 0.490881 0.087553 0.208 Uiso 0.314(11) 1 calc R U P D 2
H79D H 0.199345 0.460407 0.074134 0.208 Uiso 0.314(11) 1 calc R U P D 2
H79F H 0.263391 0.475692 0.164138 0.208 Uiso 0.314(11) 1 calc R U P D 2
C79A C 0.2253(5) 0.4480(3) 0.0473(6) 0.127(3) Uani 0.686(11) 1 d D U P D 1
H79A H 0.234351 0.471463 0.020696 0.191 Uiso 0.686(11) 1 calc R U P D 1
H79C H 0.187684 0.455636 0.066951 0.191 Uiso 0.686(11) 1 calc R U P D 1
H79B H 0.201616 0.425754 0.007988 0.191 Uiso 0.686(11) 1 calc R U P D 1
C83 C -0.0115(11) 0.4235(6) 0.2488(13) 0.144(5) Uani 0.366(11) 1 d D U P E 1
C83A C 0.0099(7) 0.4324(3) 0.2651(7) 0.138(3) Uani 0.634(11) 1 d D U P E 2
C84 C -0.0094(19) 0.4553(7) 0.1919(18) 0.197(10) Uani 0.366(11) 1 d D U P E 1
H84E H 0.047378 0.462758 0.210061 0.296 Uiso 0.366(11) 1 calc R U P E 1
H84D H -0.034617 0.444321 0.136351 0.296 Uiso 0.366(11) 1 calc R U P E 1
H84F H -0.039715 0.479327 0.192527 0.296 Uiso 0.366(11) 1 calc R U P E 1
C84A C -0.0462(5) 0.4416(3) 0.1724(6) 0.130(3) Uani 0.634(11) 1 d D U P E 2
H84B H -0.013691 0.440908 0.144876 0.196 Uiso 0.634(11) 1 calc R U P E 2
H84A H -0.070800 0.468508 0.165870 0.196 Uiso 0.634(11) 1 calc R U P E 2
H84C H -0.089528 0.421091 0.148296 0.196 Uiso 0.634(11) 1 calc R U P E 2
C85 C 0.0266(19) 0.4427(5) 0.3342(13) 0.189(8) Uani 0.366(11) 1 d D U P E 1
H85F H 0.026286 0.422871 0.372897 0.284 Uiso 0.366(11) 1 calc R U P E 1
H85E H 0.082936 0.450794 0.351833 0.284 Uiso 0.366(11) 1 calc R U P E 1
H85D H -0.005276 0.466560 0.332365 0.284 Uiso 0.366(11) 1 calc R U P E 1
C85A C 0.0658(7) 0.4684(2) 0.3057(6) 0.158(4) Uani 0.634(11) 1 d D U P E 2
H85B H 0.033211 0.491724 0.304951 0.237 Uiso 0.634(11) 1 calc R U P E 2
H85A H 0.094728 0.475148 0.276038 0.237 Uiso 0.634(11) 1 calc R U P E 2
H85C H 0.105541 0.461486 0.362350 0.237 Uiso 0.634(11) 1 calc R U P E 2
C86A C -0.0471(10) 0.4257(3) 0.3000(10) 0.159(5) Uani 0.634(11) 1 d D U P E 2
H86B H -0.082150 0.402182 0.273345 0.239 Uiso 0.634(11) 1 calc R U P E 2
H86C H -0.081106 0.449841 0.290069 0.239 Uiso 0.634(11) 1 calc R U P E 2
H86A H -0.014631 0.420757 0.358861 0.239 Uiso 0.634(11) 1 calc R U P E 2
C86 C -0.0943(10) 0.4073(6) 0.2319(18) 0.174(7) Uani 0.366(11) 1 d D U P E 1
H86E H -0.086364 0.387086 0.273326 0.261 Uiso 0.366(11) 1 calc R U P E 1
H86D H -0.127456 0.429765 0.233881 0.261 Uiso 0.366(11) 1 calc R U P E 1
H86F H -0.122358 0.394759 0.177706 0.261 Uiso 0.366(11) 1 calc R U P E 1
C91 C 0.17633(18) 0.06390(8) 0.7441(2) 0.0851(9) Uani 1 1 d D U . . .
C92A C 0.1469(3) 0.05405(12) 0.6522(3) 0.0904(16) Uani 0.684(8) 1 d D U P F 1
H289 H 0.194441 0.051037 0.644559 0.136 Uiso 0.684(8) 1 calc R U P F 1
H290 H 0.112355 0.076217 0.617766 0.136 Uiso 0.684(8) 1 calc R U P F 1
H291 H 0.115454 0.028744 0.636919 0.136 Uiso 0.684(8) 1 calc R U P F 1
C92 C 0.2243(8) 0.0307(3) 0.7219(10) 0.129(6) Uani 0.316(8) 1 d D U P F 2
H92F H 0.281712 0.029979 0.765056 0.193 Uiso 0.316(8) 1 calc R U P F 2
H92D H 0.221039 0.037788 0.669872 0.193 Uiso 0.316(8) 1 calc R U P F 2
H92E H 0.199570 0.003961 0.717273 0.193 Uiso 0.316(8) 1 calc R U P F 2
C93 C 0.0928(8) 0.0669(5) 0.6806(13) 0.150(8) Uani 0.316(8) 1 d D U P F 2
H93D H 0.066586 0.040322 0.671623 0.224 Uiso 0.316(8) 1 calc R U P F 2
H93E H 0.064144 0.086470 0.696736 0.224 Uiso 0.316(8) 1 calc R U P F 2
H93F H 0.090691 0.076131 0.630130 0.224 Uiso 0.316(8) 1 calc R U P F 2
C93A C 0.0976(3) 0.07226(14) 0.7483(4) 0.0919(16) Uani 0.684(8) 1 d D U P F 1
H93B H 0.063656 0.047772 0.732258 0.138 Uiso 0.684(8) 1 calc R U P F 1
H93A H 0.067115 0.094486 0.710999 0.138 Uiso 0.684(8) 1 calc R U P F 1
H93C H 0.112193 0.079815 0.804153 0.138 Uiso 0.684(8) 1 calc R U P F 1
C94 C 0.1900(8) 0.0456(4) 0.8293(7) 0.099(4) Uani 0.316(8) 1 d D U P F 2
H94E H 0.192986 0.067845 0.865201 0.149 Uiso 0.316(8) 1 calc R U P F 2
H94D H 0.241155 0.030117 0.855721 0.149 Uiso 0.316(8) 1 calc R U P F 2
H94F H 0.144326 0.027696 0.818903 0.149 Uiso 0.316(8) 1 calc R U P F 2
C94A C 0.2194(3) 0.02877(14) 0.7966(5) 0.115(3) Uani 0.684(8) 1 d D U P F 1
H94B H 0.183148 0.005125 0.778553 0.173 Uiso 0.684(8) 1 calc R U P F 1
H94C H 0.268330 0.022764 0.792595 0.173 Uiso 0.684(8) 1 calc R U P F 1
H94A H 0.235429 0.035137 0.853340 0.173 Uiso 0.684(8) 1 calc R U P F 1
C97 C 0.6196(2) 0.06914(9) 1.0573(3) 0.1044(12) Uani 1 1 d D U . . .
C98A C 0.5765(5) 0.0577(3) 1.1105(6) 0.126(4) Uani 0.514(10) 1 d D . P G 1
H98A H 0.578681 0.081113 1.143528 0.189 Uiso 0.514(10) 1 calc R U P G 1
H98B H 0.605355 0.034766 1.146514 0.189 Uiso 0.514(10) 1 calc R U P G 1
H98C H 0.519415 0.050177 1.073794 0.189 Uiso 0.514(10) 1 calc R U P G 1
C98 C 0.5651(5) 0.0329(2) 1.0397(7) 0.114(4) Uani 0.486(10) 1 d D U P G 2
H98E H 0.525440 0.038335 1.057926 0.171 Uiso 0.486(10) 1 calc R U P G 2
H98D H 0.598230 0.009232 1.068911 0.171 Uiso 0.486(10) 1 calc R U P G 2
H98F H 0.536047 0.027455 0.980899 0.171 Uiso 0.486(10) 1 calc R U P G 2
C100 C 0.6649(8) 0.0811(3) 1.1425(5) 0.118(4) Uani 0.486(10) 1 d D . P G 2
H00F H 0.626650 0.090264 1.160251 0.177 Uiso 0.486(10) 1 calc R U P G 2
H00E H 0.702439 0.103158 1.149008 0.177 Uiso 0.486(10) 1 calc R U P G 2
H00D H 0.696047 0.057805 1.175670 0.177 Uiso 0.486(10) 1 calc R U P G 2
C00A C 0.7089(5) 0.0781(3) 1.1229(7) 0.120(4) Uani 0.514(10) 1 d D . P G 1
H00B H 0.731420 0.054680 1.159458 0.180 Uiso 0.514(10) 1 calc R U P G 1
H00C H 0.710429 0.101998 1.154579 0.180 Uiso 0.514(10) 1 calc R U P G 1
H00A H 0.741498 0.083277 1.096352 0.180 Uiso 0.514(10) 1 calc R U P G 1
C99 C 0.6838(5) 0.0560(2) 1.0263(6) 0.122(4) Uani 0.486(10) 1 d D U P G 2
H99E H 0.653932 0.051814 0.967084 0.184 Uiso 0.486(10) 1 calc R U P G 2
H99D H 0.711579 0.030832 1.053541 0.184 Uiso 0.486(10) 1 calc R U P G 2
H99F H 0.724370 0.077586 1.039823 0.184 Uiso 0.486(10) 1 calc R U P G 2
C99A C 0.6095(6) 0.03355(19) 1.0062(7) 0.128(4) Uani 0.514(10) 1 d D . P G 1
H99B H 0.638334 0.038145 0.975536 0.192 Uiso 0.514(10) 1 calc R U P G 1
H99A H 0.551319 0.029201 0.967977 0.192 Uiso 0.514(10) 1 calc R U P G 1
H99C H 0.632268 0.009569 1.041009 0.192 Uiso 0.514(10) 1 calc R U P G 1
C1A C 0.4580(10) 0.2603(7) 0.0741(7) 0.170(8) Uani 0.221(3) 1 d D U P H -1
H232 H 0.479811 0.287701 0.074656 0.204 Uiso 0.221(3) 1 calc R U P H -1
H233 H 0.426094 0.261060 0.103004 0.204 Uiso 0.221(3) 1 calc R U P H -1
C2A C 0.5276(12) 0.2277(6) 0.1116(11) 0.189(9) Uani 0.221(3) 1 d D U P H -1
H234 H 0.561795 0.231738 0.171265 0.227 Uiso 0.221(3) 1 calc R U P H -1
H235 H 0.563008 0.229797 0.086590 0.227 Uiso 0.221(3) 1 calc R U P H -1
Cl1A Cl 0.4012(7) 0.2418(6) -0.0233(6) 0.255(8) Uani 0.221(3) 1 d D U P H -1
Cl2A Cl 0.4788(9) 0.1794(5) 0.0903(7) 0.257(7) Uani 0.221(3) 1 d D U P H -1
C5A C 0.812(3) 0.2191(12) 0.114(4) 0.351(19) Uani 0.124(3) 1 d D U P I -2
H314 H 0.852334 0.239341 0.150328 0.422 Uiso 0.124(3) 1 calc R U P I -2
H315 H 0.811809 0.219192 0.061277 0.422 Uiso 0.124(3) 1 calc R U P I -2
C6A C 0.726(3) 0.231(2) 0.099(4) 0.35(2) Uani 0.124(3) 1 d D U P I -2
H316 H 0.696300 0.205800 0.099618 0.424 Uiso 0.124(3) 1 calc R U P I -2
H317 H 0.694046 0.243856 0.045373 0.424 Uiso 0.124(3) 1 calc R U P I -2
Cl5A Cl 0.840(4) 0.1692(18) 0.160(3) 0.342(14) Uani 0.124(3) 1 d D U P I -2
Cl6A Cl 0.737(2) 0.2648(13) 0.179(2) 0.325(18) Uani 0.124(3) 1 d D U P I -2
C7A C 0.0652(9) 0.2213(4) 0.8462(13) 0.134(8) Uani 0.182(3) 1 d D U P J -2
H244 H 0.024436 0.224720 0.864492 0.160 Uiso 0.182(3) 1 calc R U P J -2
H245 H 0.099673 0.245970 0.862237 0.160 Uiso 0.182(3) 1 calc R U P J -2
C8A C 0.021(2) 0.2173(12) 0.7537(16) 0.262(18) Uani 0.182(3) 1 d D U P J -2
H246 H 0.005167 0.188316 0.745792 0.315 Uiso 0.182(3) 1 calc R U P J -2
H247 H 0.066096 0.219372 0.741592 0.315 Uiso 0.182(3) 1 calc R U P J -2
Cl7A Cl 0.1293(15) 0.1775(6) 0.8981(13) 0.260(10) Uani 0.182(3) 1 d D U P J -2
Cl8A Cl -0.0631(4) 0.2404(5) 0.6637(7) 0.175(7) Uani 0.182(3) 1 d D U P J -2
C9A C 0.159(3) 0.1773(12) 0.9396(19) 0.197(16) Uani 0.147(3) 1 d D U P K -3
H240 H 0.218226 0.172417 0.964549 0.236 Uiso 0.147(3) 1 calc R U P K -3
H241 H 0.148832 0.194993 0.976273 0.236 Uiso 0.147(3) 1 calc R U P K -3
C0A C 0.111(4) 0.1366(13) 0.923(3) 0.221(19) Uani 0.147(3) 1 d D U P K -3
H242 H 0.092490 0.133341 0.963594 0.265 Uiso 0.147(3) 1 calc R U P K -3
H243 H 0.148461 0.113766 0.930488 0.265 Uiso 0.147(3) 1 calc R U P K -3
Cl9A Cl 0.1183(12) 0.2003(5) 0.8391(12) 0.205(6) Uani 0.147(3) 1 d D U P K -3
Cl0A Cl 0.023(3) 0.1351(14) 0.820(3) 0.41(2) Uani 0.147(3) 1 d D U P K -3
C1B C 0.158(3) 0.1690(11) 0.968(2) 0.193(15) Uani 0.170(3) 1 d D U P L -1
H172 H 0.126413 0.167978 0.996921 0.232 Uiso 0.170(3) 1 calc R U P L -1
H173 H 0.201004 0.148030 0.992328 0.232 Uiso 0.170(3) 1 calc R U P L -1
C2B C 0.1991(16) 0.2092(7) 0.9847(13) 0.139(11) Uani 0.170(3) 1 d D U P L -1
H174 H 0.238096 0.209589 1.044128 0.167 Uiso 0.170(3) 1 calc R U P L -1
H175 H 0.156427 0.229469 0.975125 0.167 Uiso 0.170(3) 1 calc R U P L -1
Cl1B Cl 0.0903(17) 0.1543(8) 0.8640(18) 0.273(9) Uani 0.170(3) 1 d D U P L -1
Cl2B Cl 0.2533(9) 0.2292(5) 0.9373(7) 0.232(8) Uani 0.170(3) 1 d D U P L -1
C3B C 1.0089(11) 0.2471(10) 0.0795(11) 0.180(8) Uani 0.179(3) 1 d D U P M -1
H366 H 0.963789 0.255781 0.025773 0.216 Uiso 0.179(3) 1 calc R U P M -1
H367 H 1.000071 0.259626 0.122253 0.216 Uiso 0.179(3) 1 calc R U P M -1
C4B C 1.0904(16) 0.2625(10) 0.089(2) 0.207(10) Uani 0.179(3) 1 d D U P M -1
H326 H 1.132211 0.262467 0.147720 0.248 Uiso 0.179(3) 1 calc R U P M -1
H327 H 1.083278 0.290835 0.069276 0.248 Uiso 0.179(3) 1 calc R U P M -1
Cl3B Cl 1.0057(15) 0.1926(9) 0.0872(15) 0.340(12) Uani 0.179(3) 1 d D U P M -1
Cl4B Cl 1.1266(7) 0.2316(5) 0.0329(9) 0.236(8) Uani 0.179(3) 1 d D U P M -1
C5B C 0.958(5) 0.1909(19) 0.103(6) 0.279(14) Uani 0.113(3) 1 d D U P N -4
H281 H 1.008962 0.176253 0.140350 0.334 Uiso 0.113(3) 1 calc R U P N -4
H282 H 0.924459 0.172956 0.056110 0.334 Uiso 0.113(3) 1 calc R U P N -4
C6B C 0.979(2) 0.230(3) 0.072(4) 0.236(12) Uani 0.113(3) 1 d D U P N -4
H283 H 0.943186 0.252224 0.071576 0.283 Uiso 0.113(3) 1 calc R U P N -4
H284 H 0.967376 0.225708 0.015699 0.283 Uiso 0.113(3) 1 calc R U P N -4
Cl5B Cl 0.902(3) 0.2020(16) 0.157(2) 0.320(13) Uani 0.113(3) 1 d D U P N -4
Cl6B Cl 1.0829(9) 0.2459(17) 0.1328(7) 0.210(8) Uani 0.113(3) 1 d D U P N -4
C7B C 0.907(3) 0.169(3) 0.181(4) 0.329(16) Uani 0.151(3) 1 d D U P O -3
H330 H 0.944704 0.186938 0.226254 0.395 Uiso 0.151(3) 1 calc R U P O -3
H331 H 0.915694 0.141037 0.201958 0.395 Uiso 0.151(3) 1 calc R U P O -3
C8B C 0.931(4) 0.1711(14) 0.113(4) 0.307(14) Uani 0.151(3) 1 d D U P O -3
H332 H 0.881545 0.165852 0.059172 0.368 Uiso 0.151(3) 1 calc R U P O -3
H333 H 0.971496 0.149896 0.122397 0.368 Uiso 0.151(3) 1 calc R U P O -3
Cl7B Cl 0.803(2) 0.1839(15) 0.150(3) 0.357(14) Uani 0.151(3) 1 d D U P O -3
Cl8B Cl 0.9723(17) 0.2207(10) 0.1115(13) 0.290(10) Uani 0.151(3) 1 d D U P O -3
C9B C 0.686(2) 0.1360(13) 0.2373(19) 0.323(19) Uani 0.212(3) 1 d D U P P 1
H273 H 0.722380 0.117842 0.282555 0.388 Uiso 0.212(3) 1 calc DR U P P 1
H274 H 0.677167 0.123701 0.185787 0.388 Uiso 0.212(3) 1 calc R U P P 1
C10B C 0.729(3) 0.1774(12) 0.249(3) 0.291(18) Uani 0.212(3) 1 d D U P P 1
H275 H 0.748768 0.187664 0.304912 0.350 Uiso 0.212(3) 1 calc R U P P 1
H276 H 0.690546 0.197487 0.209592 0.350 Uiso 0.212(3) 1 calc R U P P 1
Cl9B Cl 0.5886(12) 0.1384(5) 0.2344(10) 0.304(11) Uani 0.212(3) 1 d D U P P 1
Cl0B Cl 0.8146(18) 0.1689(10) 0.231(2) 0.429(16) Uani 0.212(3) 1 d D U P P 1
C1C C 0.0387(15) 0.6617(14) 0.440(3) 0.361(16) Uani 0.166(5) 1 d D U P Q -4
H204 H 0.088563 0.656117 0.436923 0.434 Uiso 0.166(5) 1 calc R U P Q -4
H205 H -0.008553 0.656126 0.385599 0.434 Uiso 0.166(5) 1 calc R U P Q -4
C2C C 0.038(5) 0.7069(14) 0.457(3) 0.347(17) Uani 0.166(5) 1 d D U P Q -4
H206 H 0.091398 0.713560 0.504767 0.416 Uiso 0.166(5) 1 calc R U P Q -4
H207 H -0.003954 0.711301 0.473145 0.416 Uiso 0.166(5) 1 calc R U P Q -4
Cl1C Cl 0.035(2) 0.6244(11) 0.511(2) 0.361(16) Uani 0.166(5) 1 d D U P Q -4
Cl2C Cl 0.0193(5) 0.7444(8) 0.3779(8) 0.209(8) Uani 0.166(5) 1 d D U P Q -4
C3C C 0.0198(16) 0.6986(15) 0.5169(15) 0.382(15) Uani 0.334(5) 1 d D U P Q -1
H268 H -0.017960 0.676336 0.485591 0.458 Uiso 0.334(5) 1 calc R U P Q -1
H269 H -0.011647 0.719228 0.528164 0.458 Uiso 0.334(5) 1 calc R U P Q -1
C4C C 0.0538(13) 0.7183(10) 0.4643(16) 0.319(12) Uani 0.334(5) 1 d D U P Q -1
H270 H 0.114250 0.717265 0.494270 0.383 Uiso 0.334(5) 1 calc R U P Q -1
H271 H 0.036780 0.747067 0.453177 0.383 Uiso 0.334(5) 1 calc R U P Q -1
Cl3C Cl 0.1001(15) 0.6789(7) 0.6125(17) 0.465(14) Uani 0.334(5) 1 d D U P Q -1
Cl4C Cl 0.0136(7) 0.6901(6) 0.3668(14) 0.389(10) Uani 0.334(5) 1 d D U P Q -1
C5C C 0.242(2) 0.0532(9) 0.540(4) 0.559(15) Uani 0.5 1 d D U P R 5
H292 H 0.270285 0.042500 0.512095 0.671 Uiso 0.5 1 calc R U P R 5
H293 H 0.276250 0.047510 0.599458 0.671 Uiso 0.5 1 calc R U P R 5
C6C C 0.159(3) 0.0317(12) 0.508(4) 0.567(15) Uani 0.5 1 d D U P R 5
H294 H 0.148746 0.026475 0.553740 0.680 Uiso 0.5 1 calc R U P R 5
H295 H 0.161234 0.005119 0.484393 0.680 Uiso 0.5 1 calc R U P R 5
Cl5C Cl 0.2287(18) 0.1077(6) 0.5247(16) 0.539(11) Uani 0.5 1 d D U P R 5
Cl6C Cl 0.075(2) 0.0612(7) 0.4303(19) 0.601(13) Uani 0.5 1 d D U P R 5
C7C C 0.3309(18) 0.1455(12) 0.623(2) 0.301(12) Uani 0.336(3) 1 d D U P S 3
H296 H 0.348631 0.119251 0.652271 0.361 Uiso 0.336(3) 1 calc R U P S 3
H297 H 0.286619 0.155916 0.632133 0.361 Uiso 0.336(3) 1 calc R U P S 3
C8C C 0.2941(14) 0.1368(9) 0.5338(18) 0.268(13) Uani 0.336(3) 1 d D U P S 3
H298 H 0.289869 0.162166 0.503695 0.322 Uiso 0.336(3) 1 calc R U P S 3
H299 H 0.238676 0.125296 0.512089 0.322 Uiso 0.336(3) 1 calc R U P S 3
Cl7C Cl 0.4144(17) 0.1796(10) 0.6720(16) 0.461(15) Uani 0.336(3) 1 d D U P S 3
Cl8C Cl 0.3600(15) 0.1010(7) 0.5218(14) 0.403(10) Uani 0.336(3) 1 d D U P S 3
C9C C 0.401(3) 0.250000 0.353(3) 0.55(5) Uani 0.387(6) 2 d DS TU P T 4
H304 H 0.389431 0.225720 0.318071 0.663 Uiso 0.193(3) 1 calc R U P T 4
H305 H 0.389431 0.274280 0.318071 0.663 Uiso 0.193(3) 1 calc R U P T 4
C10C C 0.493(3) 0.250000 0.418(4) 0.59(5) Uani 0.387(6) 2 d DS TU P T 4
H306 H 0.519093 0.274255 0.410402 0.708 Uiso 0.193(3) 1 calc R U P T 4
H307 H 0.519092 0.225745 0.410402 0.708 Uiso 0.193(3) 1 calc R U P T 4
Cl9C Cl 0.336(2) 0.250000 0.3979(11) 0.438(19) Uani 0.387(6) 2 d DS TU P T 4
Cl0C Cl 0.511(3) 0.250000 0.522(3) 0.58(2) Uani 0.387(6) 2 d DS TU P T 4
C1D C 0.435(3) 0.250000 0.598(2) 0.45(3) Uani 0.209(5) 2 d DS TU P U 3
H322 H 0.428018 0.274372 0.564473 0.545 Uiso 0.104(3) 1 calc R U P U 3
H323 H 0.428018 0.225628 0.564473 0.545 Uiso 0.104(3) 1 calc R U P U 3
C2D C 0.371(3) 0.250000 0.6269(17) 0.37(4) Uani 0.209(5) 2 d DS TU P U 3
H324 H 0.335640 0.225638 0.605965 0.448 Uiso 0.104(3) 1 calc R U P U 3
H325 H 0.335640 0.274362 0.605965 0.448 Uiso 0.104(3) 1 calc R U P U 3
Cl1D Cl 0.536(2) 0.250000 0.689(3) 0.52(3) Uani 0.209(5) 2 d DS TU P U 3
Cl2D Cl 0.4252(11) 0.250000 0.7383(11) 0.200(6) Uani 0.209(5) 2 d DS TU P U 3
C3D C 0.5110(12) 0.250000 0.624(2) 0.50(3) Uani 0.405(6) 2 d DS TU P V 1
H312 H 0.475367 0.225730 0.605149 0.603 Uiso 0.202(3) 1 calc R U P V 1
H313 H 0.475367 0.274270 0.605150 0.603 Uiso 0.202(3) 1 calc R U P V 1
C4D C 0.5658(17) 0.250000 0.585(2) 0.47(3) Uani 0.405(6) 2 d DS TU P V 1
H222 H 0.553094 0.274262 0.549581 0.569 Uiso 0.202(3) 1 calc R U P V 1
H223 H 0.553094 0.225738 0.549581 0.569 Uiso 0.202(3) 1 calc R U P V 1
Cl3D Cl 0.569(2) 0.250000 0.7344(19) 0.62(3) Uani 0.405(6) 2 d DS TU P V 1
Cl4D Cl 0.6732(10) 0.250000 0.6587(13) 0.308(7) Uani 0.405(6) 2 d DS TU P V 1
C5D C 0.400(5) 0.1983(18) 0.527(4) 0.43(3) Uani 0.225(3) 1 d D U P W 2
H318 H 0.340116 0.202506 0.494597 0.514 Uiso 0.225(3) 1 calc R U P W 2
H319 H 0.426189 0.224406 0.552243 0.514 Uiso 0.225(3) 1 calc R U P W 2
C6D C 0.434(4) 0.1818(19) 0.472(3) 0.41(2) Uani 0.225(3) 1 d D U P W 2
H320 H 0.467286 0.202625 0.464291 0.497 Uiso 0.225(3) 1 calc R U P W 2
H321 H 0.388273 0.173892 0.417411 0.497 Uiso 0.225(3) 1 calc R U P W 2
Cl5D Cl 0.424(2) 0.1600(15) 0.606(3) 0.441(17) Uani 0.225(3) 1 d D U P W 2
Cl6D Cl 0.4962(14) 0.1373(13) 0.5258(10) 0.49(2) Uani 0.225(3) 1 d D U P W 2
C7D C 0.575(4) 0.074(2) 0.765(4) 0.61(4) Uani 0.403(3) 1 d D U P X 5
H212 H 0.525047 0.088649 0.724559 0.730 Uiso 0.403(3) 1 calc R U P X 5
H213 H 0.595467 0.058658 0.733374 0.730 Uiso 0.403(3) 1 calc R U P X 5
C8D C 0.550(2) 0.0431(18) 0.810(5) 0.63(4) Uani 0.403(3) 1 d D U P X 5
H214 H 0.576350 0.050921 0.868070 0.758 Uiso 0.403(3) 1 calc R U P X 5
H215 H 0.570939 0.016126 0.806641 0.758 Uiso 0.403(3) 1 calc R U P X 5
Cl7D Cl 0.6512(12) 0.1110(5) 0.8278(14) 0.422(10) Uani 0.403(3) 1 d D U P X 5
Cl8D Cl 0.441(2) 0.0386(11) 0.772(2) 0.525(14) Uani 0.403(3) 1 d D U P X 5
C9D C 0.447(2) 0.1156(11) 0.701(4) 0.49(2) Uani 0.572(3) 1 d D U P Y 4
H334 H 0.412039 0.133129 0.714282 0.583 Uiso 0.572(3) 1 calc R U P Y 4
H335 H 0.414938 0.109338 0.641978 0.583 Uiso 0.572(3) 1 calc R U P Y 4
C10D C 0.462(4) 0.0757(10) 0.749(3) 0.54(3) Uani 0.572(3) 1 d D U P Y 4
H336 H 0.419826 0.071920 0.764412 0.653 Uiso 0.572(3) 1 calc R U P Y 4
H337 H 0.515996 0.077276 0.799490 0.653 Uiso 0.572(3) 1 calc R U P Y 4
Cl9D Cl 0.5366(12) 0.1440(10) 0.7201(19) 0.623(14) Uani 0.572(3) 1 d D U P Y 4
Cl0D Cl 0.4620(18) 0.0324(8) 0.6892(14) 0.602(15) Uani 0.572(3) 1 d D U P Y 4
C1E C 0.536(3) 0.1542(14) 0.591(2) 0.52(2) Uani 0.464(3) 1 d D U P Z 3
H372 H 0.533602 0.149182 0.537909 0.628 Uiso 0.464(3) 1 calc R U P Z 3
H373 H 0.483193 0.165245 0.581973 0.628 Uiso 0.464(3) 1 calc R U P Z 3
C2E C 0.6132(16) 0.1807(11) 0.6528(15) 0.403(15) Uani 0.464(3) 1 d D U P Z 3
H374 H 0.598237 0.207179 0.666485 0.483 Uiso 0.464(3) 1 calc R U P Z 3
H375 H 0.654243 0.184219 0.635001 0.483 Uiso 0.464(3) 1 calc R U P Z 3
Cl1E Cl 0.5710(18) 0.1102(11) 0.6589(18) 0.608(15) Uani 0.464(3) 1 d D U P Z 3
Cl2E Cl 0.6416(11) 0.1427(9) 0.7323(13) 0.564(13) Uani 0.464(3) 1 d D U P Z 3
C1F C 0.352(3) 0.0879(12) 0.343(5) 0.71(4) Uani 0.5 1 d D U P A 3
H368 H 0.312350 0.093253 0.285156 0.852 Uiso 0.5 1 calc R U P A 3
H369 H 0.321807 0.089914 0.373872 0.852 Uiso 0.5 1 calc R U P A 3
C2F C 0.417(3) 0.1215(10) 0.374(3) 0.67(4) Uani 0.5 1 d D U P A 3
H370 H 0.420718 0.133453 0.424006 0.800 Uiso 0.5 1 calc R U P A 3
H371 H 0.397927 0.143171 0.332097 0.800 Uiso 0.5 1 calc R U P A 3
Cl1F Cl 0.388(3) 0.0363(11) 0.352(3) 0.83(3) Uani 0.5 1 d D U P A 3
Cl2F Cl 0.517(2) 0.1054(6) 0.396(2) 0.600(17) Uani 0.5 1 d D U P A 3
C1G C 0.332(5) -0.0150(16) 0.438(4) 0.66(4) Uani 0.5 1 d D U P B 2
H376 H 0.376131 -0.012649 0.495370 0.797 Uiso 0.5 1 calc R U P B 2
H377 H 0.284276 -0.027815 0.437233 0.797 Uiso 0.5 1 calc R U P B 2
Cl1G Cl 0.304(3) 0.0348(10) 0.393(2) 0.70(2) Uani 0.5 1 d D U P B 2
Cl2G Cl 0.432(3) -0.0144(15) 0.369(3) 0.95(5) Uani 0.5 1 d D U P B 2
C2G C 0.361(4) -0.0418(12) 0.390(3) 0.63(3) Uani 0.5 1 d D U P B 2
H378 H 0.313830 -0.050614 0.338357 0.755 Uiso 0.5 1 calc R U P B 2
H379 H 0.388518 -0.066358 0.422884 0.755 Uiso 0.5 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0051 0.0024 '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'
Cl Cl 0.1936 0.2273 '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
C6 C1 C2 118.9(2) . .
C6 C1 C60 117.98(19) . .
C2 C1 C60 122.9(2) . .
C1 C2 C3 120.6(2) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C4 C3 C2 118.7(2) . .
C4 C3 C62 121.4(2) . .
C2 C3 C62 119.9(3) . .
C3 C4 C5 122.4(2) . .
C3 C4 H4 118.8 . .
C5 C4 H4 118.8 . .
C6 C5 C4 117.0(2) . .
C6 C5 C7 119.36(19) . .
C4 C5 C7 123.6(2) . .
C1 C6 C5 122.3(2) . .
C1 C6 H6 118.9 . .
C5 C6 H6 118.9 . .
C12 C7 C8 118.0(2) . .
C12 C7 C5 119.7(2) . .
C8 C7 C5 122.3(2) . .
C9 C8 C7 121.3(2) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
C8 C9 C10 118.7(3) . .
C8 C9 C69 118.6(3) . .
C10 C9 C69 122.7(3) . .
C11 C10 C9 121.0(3) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C12 C11 C10 118.7(2) . .
C12 C11 C14 117.8(2) . .
C10 C11 C14 123.5(3) . .
C7 C12 C11 122.1(2) . .
C7 C12 H12 118.9 . .
C11 C12 H12 118.9 . .
C14 C13 C14 121.9(3) . 4_565
C14 C13 H13 119.0 . .
C14 C13 H13 119.0 4_565 .
C13 C14 C15 118.5(2) . .
C13 C14 C11 118.4(2) . .
C15 C14 C11 123.0(2) . .
C14 C15 C16 121.4(2) . .
C14 C15 H15 119.3 . .
C16 C15 H15 119.3 . .
C15 C16 C15 117.9(3) . 4_565
C15 C16 C17 120.72(15) . .
C15 C16 C17 120.71(15) 4_565 .
C18 C17 C18 117.8(3) . 4_565
C18 C17 C16 120.72(15) . .
C18 C17 C16 120.72(15) 4_565 .
C17 C18 C19 121.6(2) . .
C17 C18 H18 119.2 . .
C19 C18 H18 119.2 . .
C20 C19 C18 118.8(2) . .
C20 C19 C21 120.0(2) . .
C18 C19 C21 120.5(2) . .
C19 C20 C19 121.2(3) 4_565 .
C19 C20 H20 119.4 4_565 .
C19 C20 H20 119.4 . .
C22 C21 C26 118.7(2) . .
C22 C21 C19 124.2(2) . .
C26 C21 C19 117.0(2) . .
C21 C22 C23 120.9(2) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C22 C23 C24 118.5(2) . .
C22 C23 C76 121.0(3) . .
C24 C23 C76 120.4(3) . .
C25 C24 C23 122.3(2) . .
C25 C24 H24 118.8 . .
C23 C24 H24 118.8 . .
C24 C25 C26 116.9(2) . .
C24 C25 C27 123.4(2) . .
C26 C25 C27 119.7(2) . .
C25 C26 C21 122.4(2) . .
C25 C26 H26 118.8 . .
C21 C26 H26 118.8 . .
C27 C28 C29 122.3(3) . .
C27 C28 H171 118.9 . .
C29 C28 H171 118.9 . .
C30 C29 C28 118.3(3) . .
C30 C29 C83 117.0(8) . .
C28 C29 C83 123.2(8) . .
C30 C29 C83A 124.5(5) . .
C28 C29 C83A 117.1(5) . .
C31 C30 C29 121.2(3) . .
C31 C30 H30 119.4 . .
C29 C30 H30 119.4 . .
C28 C27 C32 116.3(3) . .
C28 C27 C25 123.4(2) . .
C32 C27 C25 120.3(2) . .
C30 C31 C32 118.4(2) . .
C30 C31 C35 123.3(3) . .
C32 C31 C35 118.3(2) . .
C31 C32 C27 123.4(2) . .
C31 C32 H32 118.3 . .
C27 C32 H32 118.3 . .
C35 C34 C35 122.0(3) . 4_565
C35 C34 H34 119.0 . .
C35 C34 H34 119.0 4_565 .
C34 C35 C36 118.5(2) . .
C34 C35 C31 119.5(2) . .
C36 C35 C31 121.7(2) . .
C37 C36 C35 121.4(2) . .
C37 C36 H36 119.3 . .
C35 C36 H36 119.3 . .
C36 C37 C36 117.9(3) 4_565 .
C36 C37 C38 120.79(15) 4_565 .
C36 C37 C38 120.79(15) . .
C39 C38 C39 116.4(3) . 4_565
C39 C38 C37 121.36(14) . .
C39 C38 C37 121.36(14) 4_565 .
C40 C39 C38 122.40(19) . .
C40 C39 H39 118.8 . .
C38 C39 H39 118.8 . .
C39 C40 C41 118.81(19) . .
C39 C40 C42 120.01(18) . .
C41 C40 C42 120.5(2) . .
C40 C41 C40 121.1(3) 4_565 .
C40 C41 H41 119.5 4_565 .
C40 C41 H41 119.5 . .
C47 C42 C43 119.12(19) . .
C47 C42 C40 123.6(2) . .
C43 C42 C40 117.13(18) . .
C42 C43 C44 121.82(18) . .
C42 C43 H43 119.1 . .
C44 C43 H43 119.1 . .
C43 C44 C45 117.4(2) . .
C43 C44 C48 119.65(18) . .
C45 C44 C48 122.95(18) . .
C46 C45 C44 121.9(2) . .
C46 C45 H45 119.0 . .
C44 C45 H45 119.0 . .
C45 C46 C47 118.55(19) . .
C45 C46 C91 122.0(2) . .
C47 C46 C91 119.4(2) . .
C42 C47 C46 121.0(2) . .
C42 C47 H47 119.5 . .
C46 C47 H47 119.5 . .
C53 C48 C49 116.9(2) . .
C53 C48 C44 123.44(19) . .
C49 C48 C44 119.66(18) . .
C50 C49 C48 122.84(19) . .
C50 C49 H49 118.6 . .
C48 C49 H49 118.6 . .
C49 C50 C51 118.4(2) . .
C49 C50 C55 118.44(18) . .
C51 C50 C55 123.2(2) . .
C52 C51 C50 121.0(2) . .
C52 C51 H272 119.5 . .
C50 C51 H272 119.5 . .
C51 C52 C53 118.4(2) . .
C51 C52 C97 120.6(3) . .
C53 C52 C97 121.0(2) . .
C48 C53 C52 122.5(2) . .
C48 C53 H53 118.8 . .
C52 C53 H53 118.8 . .
C55 C54 C55 121.5(3) . 4_565
C55 C54 H54 119.3 . .
C55 C54 H54 119.3 4_565 .
C54 C55 C56 118.57(19) . .
C54 C55 C50 119.2(2) . .
C56 C55 C50 121.98(17) . .
C55 C56 C57 121.87(19) . .
C55 C56 H56 119.1 . .
C57 C56 H56 119.1 . .
C56 C57 C56 117.4(3) 4_565 .
C56 C57 C58 120.98(14) 4_565 .
C56 C57 C58 120.99(13) . .
C59 C58 C59 117.1(3) 4_565 .
C59 C58 C57 121.08(13) 4_565 .
C59 C58 C57 121.08(13) . .
C60 C59 C58 121.69(19) . .
C60 C59 H59 119.2 . .
C58 C59 H59 119.2 . .
C59 C60 C61 119.5(2) . .
C59 C60 C1 119.32(18) . .
C61 C60 C1 120.3(2) . .
C60 C61 C60 120.5(3) . 4_565
C60 C61 H61 119.8 . .
C60 C61 H61 119.8 4_565 .
C63A C62 C64A 119.1(8) . .
C63 C62 C65 119.3(9) . .
C63A C62 C3 115.3(4) . .
C63 C62 C3 111.1(5) . .
C64A C62 C3 110.0(5) . .
C65 C62 C3 115.3(5) . .
C63 C62 C64 104.0(8) . .
C65 C62 C64 99.1(8) . .
C3 C62 C64 105.6(3) . .
C63A C62 C65A 102.9(9) . .
C64A C62 C65A 104.1(6) . .
C3 C62 C65A 103.1(3) . .
C62 C63 H63F 109.5 . .
C62 C63 H63E 109.5 . .
H63F C63 H63E 109.5 . .
C62 C63 H63D 109.5 . .
H63F C63 H63D 109.5 . .
H63E C63 H63D 109.5 . .
C62 C63A H63A 109.5 . .
C62 C63A H63C 109.5 . .
H63A C63A H63C 109.5 . .
C62 C63A H63B 109.5 . .
H63A C63A H63B 109.5 . .
H63C C63A H63B 109.5 . .
C62 C64 H64F 109.5 . .
C62 C64 H64E 109.5 . .
H64F C64 H64E 109.5 . .
C62 C64 H64D 109.5 . .
H64F C64 H64D 109.5 . .
H64E C64 H64D 109.5 . .
C62 C64A H69B 109.5 . .
C62 C64A H64C 109.5 . .
H69B C64A H64C 109.5 . .
C62 C64A H64A 109.5 . .
H69B C64A H64A 109.5 . .
H64C C64A H64A 109.5 . .
C62 C65 H65D 109.5 . .
C62 C65 H65F 109.5 . .
H65D C65 H65F 109.5 . .
C62 C65 H65E 109.5 . .
H65D C65 H65E 109.5 . .
H65F C65 H65E 109.5 . .
C62 C65A H65C 109.5 . .
C62 C65A H65A 109.5 . .
H65C C65A H65A 109.5 . .
C62 C65A H65B 109.5 . .
H65C C65A H65B 109.5 . .
H65A C65A H65B 109.5 . .
C71A C69 C70A 114.8(13) . .
C70 C69 C72 107.9(6) . .
C71A C69 C9 111.2(9) . .
C70 C69 C9 111.3(5) . .
C70A C69 C9 114.9(6) . .
C72 C69 C9 112.6(4) . .
C71A C69 C72A 117.9(15) . .
C70A C69 C72A 106.5(12) . .
C9 C69 C72A 89.0(6) . .
C70 C69 C71 102.1(7) . .
C72 C69 C71 112.3(6) . .
C9 C69 C71 110.2(5) . .
C69 C70 H70E 109.5 . .
C69 C70 H70D 109.5 . .
H70E C70 H70D 109.5 . .
C69 C70 H70F 109.5 . .
H70E C70 H70F 109.5 . .
H70D C70 H70F 109.5 . .
C69 C70A H70B 109.5 . .
C69 C70A H70C 109.5 . .
H70B C70A H70C 109.5 . .
C69 C70A H70A 109.5 . .
H70B C70A H70A 109.5 . .
H70C C70A H70A 109.5 . .
C69 C71 H71E 109.5 . .
C69 C71 H71D 109.5 . .
H71E C71 H71D 109.5 . .
C69 C71 H71F 109.5 . .
H71E C71 H71F 109.5 . .
H71D C71 H71F 109.5 . .
C69 C71A H71A 109.5 . .
C69 C71A H71B 109.5 . .
H71A C71A H71B 109.5 . .
C69 C71A H71C 109.5 . .
H71A C71A H71C 109.5 . .
H71B C71A H71C 109.5 . .
C69 C72 H72E 109.5 . .
C69 C72 H72F 109.5 . .
H72E C72 H72F 109.5 . .
C69 C72 H72D 109.5 . .
H72E C72 H72D 109.5 . .
H72F C72 H72D 109.5 . .
C69 C72A H72A 109.5 . .
C69 C72A H72C 109.5 . .
H72A C72A H72C 109.5 . .
C69 C72A H72B 109.5 . .
H72A C72A H72B 109.5 . .
H72C C72A H72B 109.5 . .
C79 C76 C23 115.8(7) . .
C77A C76 C23 115.0(4) . .
C77A C76 C79A 107.5(7) . .
C23 C76 C79A 108.0(4) . .
C77A C76 C78A 113.0(7) . .
C23 C76 C78A 108.9(4) . .
C79A C76 C78A 103.7(5) . .
C79 C76 C77 112.2(13) . .
C23 C76 C77 105.0(7) . .
C79 C76 C78 117.1(12) . .
C23 C76 C78 104.6(6) . .
C77 C76 C78 100.4(13) . .
C76 C77 H77D 109.5 . .
C76 C77 H77E 109.5 . .
H77D C77 H77E 109.5 . .
C76 C77 H77F 109.5 . .
H77D C77 H77F 109.5 . .
H77E C77 H77F 109.5 . .
C76 C77A H77C 109.5 . .
C76 C77A H77A 109.5 . .
H77C C77A H77A 109.5 . .
C76 C77A H77B 109.5 . .
H77C C77A H77B 109.5 . .
H77A C77A H77B 109.5 . .
C76 C78 H78D 109.5 . .
C76 C78 H78F 109.5 . .
H78D C78 H78F 109.5 . .
C76 C78 H78E 109.5 . .
H78D C78 H78E 109.5 . .
H78F C78 H78E 109.5 . .
C76 C78A H78B 109.5 . .
C76 C78A H78C 109.5 . .
H78B C78A H78C 109.5 . .
C76 C78A H78A 109.5 . .
H78B C78A H78A 109.5 . .
H78C C78A H78A 109.5 . .
C76 C79 H79E 109.5 . .
C76 C79 H79D 109.5 . .
H79E C79 H79D 109.5 . .
C76 C79 H79F 109.5 . .
H79E C79 H79F 109.5 . .
H79D C79 H79F 109.5 . .
C76 C79A H79A 109.5 . .
C76 C79A H79C 109.5 . .
H79A C79A H79C 109.5 . .
C76 C79A H79B 109.5 . .
H79A C79A H79B 109.5 . .
H79C C79A H79B 109.5 . .
C84 C83 C86 118.4(17) . .
C84 C83 C85 107.1(19) . .
C86 C83 C85 105.2(18) . .
C84 C83 C29 110.3(16) . .
C86 C83 C29 117.9(13) . .
C85 C83 C29 94.3(13) . .
C85A C83A C86A 110.9(10) . .
C85A C83A C29 112.4(8) . .
C86A C83A C29 110.0(8) . .
C85A C83A C84A 109.2(9) . .
C86A C83A C84A 106.1(10) . .
C29 C83A C84A 108.0(7) . .
C83 C84 H84E 109.5 . .
C83 C84 H84D 109.5 . .
H84E C84 H84D 109.5 . .
C83 C84 H84F 109.5 . .
H84E C84 H84F 109.5 . .
H84D C84 H84F 109.5 . .
C83A C84A H84B 109.5 . .
C83A C84A H84A 109.5 . .
H84B C84A H84A 109.5 . .
C83A C84A H84C 109.5 . .
H84B C84A H84C 109.5 . .
H84A C84A H84C 109.5 . .
C83 C85 H85F 109.5 . .
C83 C85 H85E 109.5 . .
H85F C85 H85E 109.5 . .
C83 C85 H85D 109.5 . .
H85F C85 H85D 109.5 . .
H85E C85 H85D 109.5 . .
C83A C85A H85B 109.5 . .
C83A C85A H85A 109.5 . .
H85B C85A H85A 109.5 . .
C83A C85A H85C 109.5 . .
H85B C85A H85C 109.5 . .
H85A C85A H85C 109.5 . .
C83A C86A H86B 109.5 . .
C83A C86A H86C 109.5 . .
H86B C86A H86C 109.5 . .
C83A C86A H86A 109.5 . .
H86B C86A H86A 109.5 . .
H86C C86A H86A 109.5 . .
C83 C86 H86E 109.5 . .
C83 C86 H86D 109.5 . .
H86E C86 H86D 109.5 . .
C83 C86 H86F 109.5 . .
H86E C86 H86F 109.5 . .
H86D C86 H86F 109.5 . .
C93 C91 C46 117.3(6) . .
C94A C91 C46 113.7(3) . .
C94A C91 C93A 109.2(4) . .
C46 C91 C93A 109.0(3) . .
C94A C91 C92A 110.7(5) . .
C46 C91 C92A 108.3(3) . .
C93A C91 C92A 105.6(4) . .
C93 C91 C92 111.0(11) . .
C46 C91 C92 106.5(5) . .
C93 C91 C94 115.2(10) . .
C46 C91 C94 105.2(5) . .
C92 C91 C94 99.8(8) . .
C91 C92A H289 109.5 . .
C91 C92A H290 109.5 . .
H289 C92A H290 109.5 . .
C91 C92A H291 109.5 . .
H289 C92A H291 109.5 . .
H290 C92A H291 109.5 . .
C91 C92 H92F 109.5 . .
C91 C92 H92D 109.5 . .
H92F C92 H92D 109.5 . .
C91 C92 H92E 109.5 . .
H92F C92 H92E 109.5 . .
H92D C92 H92E 109.5 . .
C91 C93 H93D 109.5 . .
C91 C93 H93E 109.5 . .
H93D C93 H93E 109.5 . .
C91 C93 H93F 109.5 . .
H93D C93 H93F 109.5 . .
H93E C93 H93F 109.5 . .
C91 C93A H93B 109.5 . .
C91 C93A H93A 109.5 . .
H93B C93A H93A 109.5 . .
C91 C93A H93C 109.5 . .
H93B C93A H93C 109.5 . .
H93A C93A H93C 109.5 . .
C91 C94 H94E 109.5 . .
C91 C94 H94D 109.5 . .
H94E C94 H94D 109.5 . .
C91 C94 H94F 109.5 . .
H94E C94 H94F 109.5 . .
H94D C94 H94F 109.5 . .
C91 C94A H94B 109.5 . .
C91 C94A H94C 109.5 . .
H94B C94A H94C 109.5 . .
C91 C94A H94A 109.5 . .
H94B C94A H94A 109.5 . .
H94C C94A H94A 109.5 . .
C100 C97 C98 115.0(7) . .
C100 C97 C52 109.5(5) . .
C99A C97 C52 111.1(4) . .
C98 C97 C52 113.1(4) . .
C99A C97 C00A 114.4(7) . .
C52 C97 C00A 113.5(4) . .
C99A C97 C98A 106.2(7) . .
C52 C97 C98A 107.6(4) . .
C00A C97 C98A 103.3(6) . .
C100 C97 C99 109.4(7) . .
C98 C97 C99 104.8(7) . .
C52 C97 C99 104.3(4) . .
C97 C98A H98A 109.5 . .
C97 C98A H98B 109.5 . .
H98A C98A H98B 109.5 . .
C97 C98A H98C 109.5 . .
H98A C98A H98C 109.5 . .
H98B C98A H98C 109.5 . .
C97 C98 H98E 109.5 . .
C97 C98 H98D 109.5 . .
H98E C98 H98D 109.5 . .
C97 C98 H98F 109.5 . .
H98E C98 H98F 109.5 . .
H98D C98 H98F 109.5 . .
C97 C100 H00F 109.5 . .
C97 C100 H00E 109.5 . .
H00F C100 H00E 109.5 . .
C97 C100 H00D 109.5 . .
H00F C100 H00D 109.5 . .
H00E C100 H00D 109.5 . .
C97 C00A H00B 109.5 . .
C97 C00A H00C 109.5 . .
H00B C00A H00C 109.5 . .
C97 C00A H00A 109.5 . .
H00B C00A H00A 109.5 . .
H00C C00A H00A 109.5 . .
C97 C99 H99E 109.5 . .
C97 C99 H99D 109.5 . .
H99E C99 H99D 109.5 . .
C97 C99 H99F 109.5 . .
H99E C99 H99F 109.5 . .
H99D C99 H99F 109.5 . .
C97 C99A H99B 109.5 . .
C97 C99A H99A 109.5 . .
H99B C99A H99A 109.5 . .
C97 C99A H99C 109.5 . .
H99B C99A H99C 109.5 . .
H99A C99A H99C 109.5 . .
C2A C1A Cl1A 100.3(12) . .
C2A C1A H232 111.7 . .
Cl1A C1A H232 111.7 . .
C2A C1A H233 111.7 . .
Cl1A C1A H233 111.7 . .
H232 C1A H233 109.5 . .
C1A C2A Cl2A 106.7(15) . .
C1A C2A H234 110.4 . .
Cl2A C2A H234 110.4 . .
C1A C2A H235 110.4 . .
Cl2A C2A H235 110.4 . .
H234 C2A H235 108.6 . .
C6A C5A Cl5A 110(3) . .
C6A C5A H314 109.7 . .
Cl5A C5A H314 109.7 . .
C6A C5A H315 109.7 . .
Cl5A C5A H315 109.7 . .
H314 C5A H315 108.2 . .
C5A C6A Cl6A 109(3) . .
C5A C6A H316 109.9 . .
Cl6A C6A H316 109.9 . .
C5A C6A H317 109.9 . .
Cl6A C6A H317 109.9 . .
H316 C6A H317 108.3 . .
C8A C7A Cl7A 112.9(15) . .
C8A C7A H244 109.0 . .
Cl7A C7A H244 109.0 . .
C8A C7A H245 109.0 . .
Cl7A C7A H245 109.0 . .
H244 C7A H245 107.8 . .
C7A C8A Cl8A 140(3) . .
C7A C8A H246 102.0 . .
Cl8A C8A H246 102.0 . .
C7A C8A H247 102.0 . .
Cl8A C8A H247 102.0 . .
H246 C8A H247 104.8 . .
C0A C9A Cl9A 104.5(19) . .
C0A C9A H240 110.9 . .
Cl9A C9A H240 110.9 . .
C0A C9A H241 110.9 . .
Cl9A C9A H241 110.9 . .
H240 C9A H241 108.9 . .
C9A C0A Cl0A 111(2) . .
C9A C0A H242 109.4 . .
Cl0A C0A H242 109.4 . .
C9A C0A H243 109.4 . .
Cl0A C0A H243 109.4 . .
H242 C0A H243 108.0 . .
C2B C1B Cl1B 119(2) . .
C2B C1B H172 107.5 . .
Cl1B C1B H172 107.5 . .
C2B C1B H173 107.5 . .
Cl1B C1B H173 107.5 . .
H172 C1B H173 107.0 . .
C1B C2B Cl2B 126(3) . .
C1B C2B H174 105.8 . .
Cl2B C2B H174 105.8 . .
C1B C2B H175 105.8 . .
Cl2B C2B H175 105.8 . .
H174 C2B H175 106.2 . .
C4B C3B Cl3B 113.0(12) . .
C4B C3B H366 109.0 . .
Cl3B C3B H366 109.0 . .
C4B C3B H367 109.0 . .
Cl3B C3B H367 109.0 . .
H366 C3B H367 107.8 . .
C3B C4B Cl4B 112.5(12) . .
C3B C4B H326 109.1 . .
Cl4B C4B H326 109.1 . .
C3B C4B H327 109.1 . .
Cl4B C4B H327 109.1 . .
H326 C4B H327 107.8 . .
C6B C5B Cl5B 112(3) . .
C6B C5B H281 109.3 . .
Cl5B C5B H281 109.3 . .
C6B C5B H282 109.3 . .
Cl5B C5B H282 109.3 . .
H281 C5B H282 108.0 . .
C5B C6B Cl6B 114(3) . .
C5B C6B H283 108.7 . .
Cl6B C6B H283 108.7 . .
C5B C6B H284 108.7 . .
Cl6B C6B H284 108.7 . .
H283 C6B H284 107.6 . .
C8B C7B Cl7B 115(3) . .
C8B C7B H330 108.5 . .
Cl7B C7B H330 108.5 . .
C8B C7B H331 108.5 . .
Cl7B C7B H331 108.5 . .
H330 C7B H331 107.5 . .
C7B C8B Cl8B 111(3) . .
C7B C8B H332 109.5 . .
Cl8B C8B H332 109.5 . .
C7B C8B H333 109.5 . .
Cl8B C8B H333 109.5 . .
H332 C8B H333 108.1 . .
C10B C9B Cl9B 115(2) . .
C10B C9B H273 108.5 . .
Cl9B C9B H273 108.5 . .
C10B C9B H274 108.5 . .
Cl9B C9B H274 108.5 . .
H273 C9B H274 107.5 . .
C9B C10B Cl0B 107(2) . .
C9B C10B H275 110.3 . .
Cl0B C10B H275 110.3 . .
C9B C10B H276 110.3 . .
Cl0B C10B H276 110.3 . .
H275 C10B H276 108.6 . .
C2C C1C Cl1C 120(3) . .
C2C C1C H204 107.3 . .
Cl1C C1C H204 107.3 . .
C2C C1C H205 107.3 . .
Cl1C C1C H205 107.3 . .
H204 C1C H205 106.9 . .
C1C C2C Cl2C 121(3) . .
C1C C2C H206 107.1 . .
Cl2C C2C H206 107.1 . .
C1C C2C H207 107.1 . .
Cl2C C2C H207 107.1 . .
H206 C2C H207 106.8 . .
C4C C3C Cl3C 112.3(14) . .
C4C C3C H268 109.2 . .
Cl3C C3C H268 109.2 . .
C4C C3C H269 109.2 . .
Cl3C C3C H269 109.2 . .
H268 C3C H269 107.9 . .
C3C C4C Cl4C 109.1(14) . .
C3C C4C H270 109.9 . .
Cl4C C4C H270 109.9 . .
C3C C4C H271 109.9 . .
Cl4C C4C H271 109.9 . .
H270 C4C H271 108.3 . .
C6C C5C Cl5C 111(2) . .
C6C C5C H292 109.4 . .
Cl5C C5C H292 109.4 . .
C6C C5C H293 109.4 . .
Cl5C C5C H293 109.4 . .
H292 C5C H293 108.0 . .
C5C C6C Cl6C 112(2) . .
C5C C6C H294 109.1 . .
Cl6C C6C H294 109.1 . .
C5C C6C H295 109.1 . .
Cl6C C6C H295 109.1 . .
H294 C6C H295 107.9 . .
C8C C7C Cl7C 120(2) . .
C8C C7C H296 107.3 . .
Cl7C C7C H296 107.3 . .
C8C C7C H297 107.3 . .
Cl7C C7C H297 107.3 . .
H296 C7C H297 106.9 . .
C7C C8C Cl8C 107.6(17) . .
C7C C8C H298 110.2 . .
Cl8C C8C H298 110.2 . .
C7C C8C H299 110.2 . .
Cl8C C8C H299 110.2 . .
H298 C8C H299 108.5 . .
C10C C9C Cl9C 112(2) . .
C10C C9C H304 109.2 . .
Cl9C C9C H304 109.2 . .
C10C C9C H305 109.2 . .
Cl9C C9C H305 109.2 . .
H304 C9C H305 107.9 . .
C9C C10C Cl0C 114(2) . .
C9C C10C H306 108.9 . .
Cl0C C10C H306 108.9 . .
C9C C10C H307 108.9 . .
Cl0C C10C H307 108.9 . .
H306 C10C H307 107.7 . .
C10C Cl0C H223 103(4) . 4_565
H222 Cl0C H223 97.2 4_565 4_565
C2D C1D Cl1D 108(2) . .
C2D C1D H322 110.2 . .
Cl1D C1D H322 110.2 . .
C2D C1D H323 110.2 . .
Cl1D C1D H323 110.2 . .
H322 C1D H323 108.5 . .
H312 C1D H313 97.2 4_565 4_565
C1D C2D Cl2D 108(2) . .
C1D C2D H324 110.1 . .
Cl2D C2D H324 110.1 . .
C1D C2D H325 110.1 . .
Cl2D C2D H325 110.1 . .
H324 C2D H325 108.4 . .
H312 Cl1D H313 58.8 4_565 4_565
C4D C3D Cl3D 112.8(14) . .
C4D C3D H312 109.0 . .
Cl3D C3D H312 109.0 . .
C4D C3D H313 109.0 . .
Cl3D C3D H313 109.0 . .
H312 C3D H313 107.8 . .
C3D C4D Cl4D 113.2(14) . .
C3D C4D H222 108.9 . .
Cl4D C4D H222 108.9 . .
C3D C4D H223 108.9 . .
Cl4D C4D H223 108.9 . .
H222 C4D H223 107.8 . .
C6D C5D Cl5D 106(2) . .
C6D C5D H318 110.4 . .
Cl5D C5D H318 110.4 . .
C6D C5D H319 110.4 . .
Cl5D C5D H319 110.4 . .
H318 C5D H319 108.6 . .
C5D C6D Cl6D 105(2) . .
C5D C6D H320 110.6 . .
Cl6D C6D H320 110.6 . .
C5D C6D H321 110.6 . .
Cl6D C6D H321 110.6 . .
H320 C6D H321 108.8 . .
C8D C7D Cl7D 116(3) . .
C8D C7D H212 108.2 . .
Cl7D C7D H212 108.2 . .
C8D C7D H213 108.2 . .
Cl7D C7D H213 108.2 . .
H212 C7D H213 107.4 . .
C7D C8D Cl8D 115(3) . .
C7D C8D H214 108.4 . .
Cl8D C8D H214 108.4 . .
C7D C8D H215 108.4 . .
Cl8D C8D H215 108.4 . .
H214 C8D H215 107.5 . .
C10D C9D Cl9D 116(3) . .
C10D C9D H334 108.3 . .
Cl9D C9D H334 108.3 . .
C10D C9D H335 108.3 . .
Cl9D C9D H335 108.3 . .
H334 C9D H335 107.4 . .
C9D C10D Cl0D 112(3) . .
C9D C10D H336 109.3 . .
Cl0D C10D H336 109.3 . .
C9D C10D H337 109.3 . .
Cl0D C10D H337 109.3 . .
H336 C10D H337 107.9 . .
C2E C1E Cl1E 92.2(15) . .
C2E C1E H372 113.3 . .
Cl1E C1E H372 113.3 . .
C2E C1E H373 113.3 . .
Cl1E C1E H373 113.3 . .
H372 C1E H373 110.6 . .
C1E C2E Cl2E 90.9(13) . .
C1E C2E H374 113.5 . .
Cl2E C2E H374 113.5 . .
C1E C2E H375 113.5 . .
Cl2E C2E H375 113.5 . .
H374 C2E H375 110.8 . .
Cl2E Cl1E C1E 86.4(14) . .
Cl1E Cl2E C2E 88.4(12) . .
C2F C1F Cl1F 117(2) . .
C2F C1F H368 108.1 . .
Cl1F C1F H368 108.1 . .
C2F C1F H369 108.1 . .
Cl1F C1F H369 108.1 . .
H368 C1F H369 107.3 . .
C1F C2F Cl2F 115(2) . .
C1F C2F H370 108.5 . .
Cl2F C2F H370 108.5 . .
C1F C2F H371 108.5 . .
Cl2F C2F H371 108.5 . .
H370 C2F H371 107.5 . .
C2G C1G Cl1G 111(2) . .
C2G C1G H376 109.5 . .
Cl1G C1G H376 109.5 . .
C2G C1G H377 109.5 . .
Cl1G C1G H377 109.5 . .
H376 C1G H377 108.0 . .
C1G C2G Cl2G 111(3) . .
C1G C2G H378 109.5 . .
Cl2G C2G H378 109.5 . .
C1G C2G H379 109.5 . .
Cl2G C2G H379 109.5 . .
H378 C2G H379 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.380(3) .
C1 C2 1.396(3) .
C1 C60 1.488(3) .
C2 C3 1.399(4) .
C2 H2 0.9500 .
C3 C4 1.376(4) .
C3 C62 1.530(4) .
C4 C5 1.405(3) .
C4 H4 0.9500 .
C5 C6 1.392(3) .
C5 C7 1.488(4) .
C6 H6 0.9500 .
C7 C12 1.383(3) .
C7 C8 1.395(3) .
C8 C9 1.394(5) .
C8 H8 0.9500 .
C9 C10 1.392(5) .
C9 C69 1.550(5) .
C10 C11 1.387(4) .
C10 H10 0.9500 .
C11 C12 1.383(4) .
C11 C14 1.496(3) .
C12 H12 0.9500 .
C13 C14 1.383(3) .
C13 C14 1.383(3) 4_565
C13 H13 0.9500 .
C14 C15 1.397(4) .
C15 C16 1.397(3) .
C15 H15 0.9500 .
C16 C17 1.500(4) .
C17 C18 1.396(3) .
C17 C18 1.396(3) 4_565
C18 C19 1.398(3) .
C18 H18 0.9500 .
C19 C20 1.389(3) .
C19 C21 1.486(3) .
C20 H20 0.9500 .
C21 C22 1.385(3) .
C21 C26 1.390(4) .
C22 C23 1.385(4) .
C22 H22 0.9500 .
C23 C24 1.397(4) .
C23 C76 1.545(4) .
C24 C25 1.389(4) .
C24 H24 0.9500 .
C25 C26 1.390(3) .
C25 C27 1.490(4) .
C26 H26 0.9500 .
C28 C27 1.383(4) .
C28 C29 1.395(5) .
C28 H171 0.9500 .
C29 C30 1.392(5) .
C29 C83 1.542(16) .
C29 C83A 1.561(10) .
C30 C31 1.370(4) .
C30 H30 0.9500 .
C27 C32 1.389(3) .
C31 C32 1.377(4) .
C31 C35 1.488(3) .
C32 H32 0.9500 .
C34 C35 1.384(3) .
C34 C35 1.384(3) 4_565
C34 H34 0.9500 .
C35 C36 1.400(4) .
C36 C37 1.400(3) .
C36 H36 0.9500 .
C37 C38 1.483(4) .
C38 C39 1.408(3) .
C38 C39 1.408(3) 4_565
C39 C40 1.391(3) .
C39 H39 0.9500 .
C40 C41 1.392(2) .
C40 C42 1.484(3) .
C41 H41 0.9500 .
C42 C47 1.381(3) .
C42 C43 1.388(3) .
C43 C44 1.394(3) .
C43 H43 0.9500 .
C44 C45 1.400(3) .
C44 C48 1.489(3) .
C45 C46 1.389(4) .
C45 H45 0.9500 .
C46 C47 1.395(3) .
C46 C91 1.540(3) .
C47 H47 0.9500 .
C48 C53 1.391(3) .
C48 C49 1.393(3) .
C49 C50 1.386(3) .
C49 H49 0.9500 .
C50 C51 1.394(3) .
C50 C55 1.482(3) .
C51 C52 1.392(4) .
C51 H272 0.9500 .
C52 C53 1.397(4) .
C52 C97 1.538(4) .
C53 H53 0.9500 .
C54 C55 1.390(2) .
C54 C55 1.390(2) 4_565
C54 H54 0.9500 .
C55 C56 1.393(3) .
C56 C57 1.400(3) .
C56 H56 0.9500 .
C57 C58 1.484(4) .
C58 C59 1.406(3) 4_565
C58 C59 1.406(3) .
C59 C60 1.388(3) .
C59 H59 0.9500 .
C60 C61 1.389(3) .
C61 H61 0.9500 .
C62 C63A 1.438(9) .
C62 C63 1.494(10) .
C62 C64A 1.501(10) .
C62 C65 1.523(11) .
C62 C64 1.679(9) .
C62 C65A 1.690(8) .
C63 H63F 0.9800 .
C63 H63E 0.9800 .
C63 H63D 0.9800 .
C63A H63A 0.9800 .
C63A H63C 0.9800 .
C63A H63B 0.9800 .
C64 H64F 0.9800 .
C64 H64E 0.9800 .
C64 H64D 0.9800 .
C64A H69B 0.9800 .
C64A H64C 0.9800 .
C64A H64A 0.9800 .
C65 H65D 0.9800 .
C65 H65F 0.9800 .
C65 H65E 0.9800 .
C65A H65C 0.9800 .
C65A H65A 0.9800 .
C65A H65B 0.9800 .
C69 C71A 1.451(14) .
C69 C70 1.458(9) .
C69 C70A 1.464(13) .
C69 C72 1.499(8) .
C69 C72A 1.567(14) .
C69 C71 1.597(10) .
C70 H70E 0.9800 .
C70 H70D 0.9800 .
C70 H70F 0.9800 .
C70A H70B 0.9800 .
C70A H70C 0.9800 .
C70A H70A 0.9800 .
C71 H71E 0.9800 .
C71 H71D 0.9800 .
C71 H71F 0.9800 .
C71A H71A 0.9800 .
C71A H71B 0.9800 .
C71A H71C 0.9800 .
C72 H72E 0.9800 .
C72 H72F 0.9800 .
C72 H72D 0.9800 .
C72A H72A 0.9800 .
C72A H72C 0.9800 .
C72A H72B 0.9800 .
C76 C79 1.427(13) .
C76 C77A 1.478(8) .
C76 C79A 1.555(9) .
C76 C78A 1.561(10) .
C76 C77 1.586(16) .
C76 C78 1.585(14) .
C77 H77D 0.9800 .
C77 H77E 0.9800 .
C77 H77F 0.9800 .
C77A H77C 0.9800 .
C77A H77A 0.9800 .
C77A H77B 0.9800 .
C78 H78D 0.9800 .
C78 H78F 0.9800 .
C78 H78E 0.9800 .
C78A H78B 0.9800 .
C78A H78C 0.9800 .
C78A H78A 0.9800 .
C79 H79E 0.9800 .
C79 H79D 0.9800 .
C79 H79F 0.9800 .
C79A H79A 0.9800 .
C79A H79C 0.9800 .
C79A H79B 0.9800 .
C83 C84 1.513(17) .
C83 C86 1.525(17) .
C83 C85 1.537(18) .
C83A C85A 1.518(13) .
C83A C86A 1.526(12) .
C83A C84A 1.560(13) .
C84 H84E 0.9800 .
C84 H84D 0.9800 .
C84 H84F 0.9800 .
C84A H84B 0.9800 .
C84A H84A 0.9800 .
C84A H84C 0.9800 .
C85 H85F 0.9800 .
C85 H85E 0.9800 .
C85 H85D 0.9800 .
C85A H85B 0.9800 .
C85A H85A 0.9800 .
C85A H85C 0.9800 .
C86A H86B 0.9800 .
C86A H86C 0.9800 .
C86A H86A 0.9800 .
C86 H86E 0.9800 .
C86 H86D 0.9800 .
C86 H86F 0.9800 .
C91 C93 1.432(12) .
C91 C94A 1.478(5) .
C91 C93A 1.548(6) .
C91 C92A 1.568(6) .
C91 C92 1.601(12) .
C91 C94 1.613(11) .
C92A H289 0.9800 .
C92A H290 0.9800 .
C92A H291 0.9800 .
C92 H92F 0.9800 .
C92 H92D 0.9800 .
C92 H92E 0.9800 .
C93 H93D 0.9800 .
C93 H93E 0.9800 .
C93 H93F 0.9800 .
C93A H93B 0.9800 .
C93A H93A 0.9800 .
C93A H93C 0.9800 .
C94 H94E 0.9800 .
C94 H94D 0.9800 .
C94 H94F 0.9800 .
C94A H94B 0.9800 .
C94A H94C 0.9800 .
C94A H94A 0.9800 .
C97 C100 1.450(9) .
C97 C99A 1.469(9) .
C97 C98 1.501(8) .
C97 C00A 1.545(9) .
C97 C98A 1.616(9) .
C97 C99 1.640(10) .
C98A H98A 0.9800 .
C98A H98B 0.9800 .
C98A H98C 0.9800 .
C98 H98E 0.9800 .
C98 H98D 0.9800 .
C98 H98F 0.9800 .
C100 H00F 0.9800 .
C100 H00E 0.9800 .
C100 H00D 0.9800 .
C00A H00B 0.9800 .
C00A H00C 0.9800 .
C00A H00A 0.9800 .
C99 H99E 0.9800 .
C99 H99D 0.9800 .
C99 H99F 0.9800 .
C99A H99B 0.9800 .
C99A H99A 0.9800 .
C99A H99C 0.9800 .
C1A C2A 1.567(16) .
C1A Cl1A 1.716(16) .
C1A H232 0.9900 .
C1A H233 0.9900 .
C2A Cl2A 1.782(18) .
C2A H234 0.9900 .
C2A H235 0.9900 .
C5A C6A 1.55(2) .
C5A Cl5A 1.81(2) .
C5A H314 0.9900 .
C5A H315 0.9900 .
C6A Cl6A 1.81(2) .
C6A H316 0.9900 .
C6A H317 0.9900 .
C7A C8A 1.52(2) .
C7A Cl7A 1.824(10) .
C7A H244 0.9900 .
C7A H245 0.9900 .
C8A Cl8A 1.814(10) .
C8A H246 0.9900 .
C8A H247 0.9900 .
C9A C0A 1.56(2) .
C9A Cl9A 1.82(2) .
C9A H240 0.9900 .
C9A H241 0.9900 .
C0A Cl0A 1.84(2) .
C0A H242 0.9900 .
C0A H243 0.9900 .
C1B C2B 1.489(18) .
C1B Cl1B 1.790(19) .
C1B H172 0.9900 .
C1B H173 0.9900 .
C2B Cl2B 1.782(18) .
C2B H174 0.9900 .
C2B H175 0.9900 .
C3B C4B 1.539(17) .
C3B Cl3B 1.804(19) .
C3B H366 0.9900 .
C3B H367 0.9900 .
C4B Cl4B 1.827(19) .
C4B H326 0.9900 .
C4B H327 0.9900 .
C5B C6B 1.55(2) .
C5B Cl5B 1.82(2) .
C5B H281 0.9900 .
C5B H282 0.9900 .
C6B Cl6B 1.78(2) .
C6B H283 0.9900 .
C6B H284 0.9900 .
C7B C8B 1.55(2) .
C7B Cl7B 1.80(2) .
C7B H330 0.9900 .
C7B H331 0.9900 .
C8B Cl8B 1.82(2) .
C8B H332 0.9900 .
C8B H333 0.9900 .
C9B C10B 1.55(2) .
C9B Cl9B 1.803(19) .
C9B H273 0.9900 .
C9B H274 0.9900 .
C10B Cl0B 1.828(19) .
C10B H275 0.9900 .
C10B H276 0.9900 .
C1C C2C 1.52(2) .
C1C Cl1C 1.84(2) .
C1C H204 0.9900 .
C1C H205 0.9900 .
C2C Cl2C 1.83(2) .
C2C H206 0.9900 .
C2C H207 0.9900 .
C3C C4C 1.562(19) .
C3C Cl3C 1.805(18) .
C3C H268 0.9900 .
C3C H269 0.9900 .
C4C Cl4C 1.853(19) .
C4C H270 0.9900 .
C4C H271 0.9900 .
C5C C6C 1.54(2) .
C5C Cl5C 1.82(2) .
C5C H292 0.9900 .
C5C H293 0.9900 .
C6C Cl6C 1.81(2) .
C6C H294 0.9900 .
C6C H295 0.9900 .
C7C C8C 1.497(19) .
C7C Cl7C 1.776(19) .
C7C H296 0.9900 .
C7C H297 0.9900 .
C8C Cl8C 1.807(18) .
C8C H298 0.9900 .
C8C H299 0.9900 .
C9C C10C 1.54(2) .
C9C Cl9C 1.81(2) .
C9C H304 0.9900 .
C9C H305 0.9900 .
C10C Cl0C 1.81(2) .
C10C H306 0.9900 .
C10C H307 0.9900 .
Cl0C H222 1.07(3) 4_565
Cl0C H223 1.07(3) 4_565
C1D C2D 1.55(2) .
C1D Cl1D 1.83(2) .
C1D H322 0.9900 .
C1D H323 0.9900 .
C1D H312 1.07(3) 4_565
C1D H313 1.07(3) 4_565
C2D Cl2D 1.82(2) .
C2D H324 0.9900 .
C2D H325 0.9900 .
Cl1D H312 1.63(3) 4_565
Cl1D H313 1.63(3) 4_565
C3D C4D 1.536(19) .
C3D Cl3D 1.81(2) .
C3D H312 0.9900 .
C3D H313 0.9900 .
C4D Cl4D 1.80(2) .
C4D H222 0.9900 .
C4D H223 0.9900 .
C5D C6D 1.56(2) .
C5D Cl5D 1.83(2) .
C5D H318 0.9900 .
C5D H319 0.9900 .
C6D Cl6D 1.84(2) .
C6D H320 0.9900 .
C6D H321 0.9900 .
C7D C8D 1.54(2) .
C7D Cl7D 1.82(2) .
C7D H212 0.9900 .
C7D H213 0.9900 .
C8D Cl8D 1.81(2) .
C8D H214 0.9900 .
C8D H215 0.9900 .
C9D C10D 1.54(2) .
C9D Cl9D 1.81(2) .
C9D H334 0.9900 .
C9D H335 0.9900 .
C10D Cl0D 1.81(2) .
C10D H336 0.9900 .
C10D H337 0.9900 .
C1E C2E 1.602(19) .
C1E Cl1E 1.830(10) .
C1E H372 0.9900 .
C1E H373 0.9900 .
C2E Cl2E 1.817(10) .
C2E H374 0.9900 .
C2E H375 0.9900 .
Cl1E Cl2E 1.74(3) .
C1F C2F 1.53(2) .
C1F Cl1F 1.81(2) .
C1F H368 0.9900 .
C1F H369 0.9900 .
C2F Cl2F 1.81(2) .
C2F H370 0.9900 .
C2F H371 0.9900 .
C1G C2G 1.54(2) .
C1G Cl1G 1.80(2) .
C1G H376 0.9900 .
C1G H377 0.9900 .
Cl2G C2G 1.81(2) .
C2G H378 0.9900 .
C2G H379 0.9900 .
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_4
C6 C1 C2 C3 -0.5(4) . .
C60 C1 C2 C3 173.8(2) . .
C1 C2 C3 C4 -2.7(4) . .
C1 C2 C3 C62 178.7(3) . .
C2 C3 C4 C5 2.6(4) . .
C62 C3 C4 C5 -178.8(3) . .
C3 C4 C5 C6 0.8(4) . .
C3 C4 C5 C7 -176.3(3) . .
C2 C1 C6 C5 4.1(3) . .
C60 C1 C6 C5 -170.5(2) . .
C4 C5 C6 C1 -4.2(3) . .
C7 C5 C6 C1 173.0(2) . .
C6 C5 C7 C12 -20.3(3) . .
C4 C5 C7 C12 156.7(2) . .
C6 C5 C7 C8 160.2(3) . .
C4 C5 C7 C8 -22.8(4) . .
C12 C7 C8 C9 -0.8(5) . .
C5 C7 C8 C9 178.7(3) . .
C7 C8 C9 C10 2.7(6) . .
C7 C8 C9 C69 -176.2(4) . .
C8 C9 C10 C11 -0.9(6) . .
C69 C9 C10 C11 177.9(4) . .
C9 C10 C11 C12 -2.7(5) . .
C9 C10 C11 C14 175.3(3) . .
C8 C7 C12 C11 -2.9(4) . .
C5 C7 C12 C11 177.5(2) . .
C10 C11 C12 C7 4.7(4) . .
C14 C11 C12 C7 -173.4(2) . .
C14 C13 C14 C15 -3.6(5) 4_565 .
C14 C13 C14 C11 -180.0(2) 4_565 .
C12 C11 C14 C13 49.1(4) . .
C10 C11 C14 C13 -128.9(3) . .
C12 C11 C14 C15 -127.1(3) . .
C10 C11 C14 C15 55.0(4) . .
C13 C14 C15 C16 -1.1(4) . .
C11 C14 C15 C16 175.1(3) . .
C14 C15 C16 C15 5.5(5) . 4_565
C14 C15 C16 C17 -165.2(3) . .
C15 C16 C17 C18 170.2(3) . .
C15 C16 C17 C18 -0.2(5) 4_565 .
C15 C16 C17 C18 0.2(5) . 4_565
C15 C16 C17 C18 -170.2(3) 4_565 4_565
C18 C17 C18 C19 2.8(5) 4_565 .
C16 C17 C18 C19 -167.5(3) . .
C17 C18 C19 C20 -1.6(4) . .
C17 C18 C19 C21 169.2(3) . .
C18 C19 C20 C19 0.4(5) . 4_565
C21 C19 C20 C19 -170.5(2) . 4_565
C20 C19 C21 C22 -136.2(3) . .
C18 C19 C21 C22 53.1(4) . .
C20 C19 C21 C26 46.4(4) . .
C18 C19 C21 C26 -124.2(3) . .
C26 C21 C22 C23 -0.9(4) . .
C19 C21 C22 C23 -178.3(3) . .
C21 C22 C23 C24 3.6(5) . .
C21 C22 C23 C76 -178.8(4) . .
C22 C23 C24 C25 -2.8(5) . .
C76 C23 C24 C25 179.6(4) . .
C23 C24 C25 C26 -0.7(4) . .
C23 C24 C25 C27 177.7(3) . .
C24 C25 C26 C21 3.5(4) . .
C27 C25 C26 C21 -174.9(3) . .
C22 C21 C26 C25 -2.8(4) . .
C19 C21 C26 C25 174.8(3) . .
C27 C28 C29 C30 -1.6(8) . .
C27 C28 C29 C83 -166.7(11) . .
C27 C28 C29 C83A 174.4(7) . .
C28 C29 C30 C31 -0.3(8) . .
C83 C29 C30 C31 165.8(10) . .
C83A C29 C30 C31 -175.9(7) . .
C29 C28 C27 C32 2.6(6) . .
C29 C28 C27 C25 -178.3(4) . .
C24 C25 C27 C28 9.1(5) . .
C26 C25 C27 C28 -172.6(4) . .
C24 C25 C27 C32 -171.8(3) . .
C26 C25 C27 C32 6.5(4) . .
C29 C30 C31 C32 1.0(6) . .
C29 C30 C31 C35 -176.9(4) . .
C30 C31 C32 C27 0.1(5) . .
C35 C31 C32 C27 178.1(2) . .
C28 C27 C32 C31 -1.9(5) . .
C25 C27 C32 C31 179.0(3) . .
C35 C34 C35 C36 2.0(5) 4_565 .
C35 C34 C35 C31 175.9(2) 4_565 .
C30 C31 C35 C34 133.9(4) . .
C32 C31 C35 C34 -44.0(4) . .
C30 C31 C35 C36 -52.4(4) . .
C32 C31 C35 C36 129.7(3) . .
C34 C35 C36 C37 1.5(4) . .
C31 C35 C36 C37 -172.3(2) . .
C35 C36 C37 C36 -4.8(4) . 4_565
C35 C36 C37 C38 167.0(3) . .
C36 C37 C38 C39 1.3(4) 4_565 .
C36 C37 C38 C39 -170.2(2) . .
C36 C37 C38 C39 170.3(2) 4_565 4_565
C36 C37 C38 C39 -1.3(4) . 4_565
C39 C38 C39 C40 -2.4(4) 4_565 .
C37 C38 C39 C40 167.1(2) . .
C38 C39 C40 C41 1.8(3) . .
C38 C39 C40 C42 -169.0(2) . .
C39 C40 C41 C40 -1.0(4) . 4_565
C42 C40 C41 C40 169.74(18) . 4_565
C39 C40 C42 C47 -47.6(3) . .
C41 C40 C42 C47 141.8(3) . .
C39 C40 C42 C43 127.3(2) . .
C41 C40 C42 C43 -43.4(3) . .
C47 C42 C43 C44 3.3(4) . .
C40 C42 C43 C44 -171.8(2) . .
C42 C43 C44 C45 -4.7(3) . .
C42 C43 C44 C48 173.0(2) . .
C43 C44 C45 C46 1.9(4) . .
C48 C44 C45 C46 -175.7(2) . .
C44 C45 C46 C47 2.2(4) . .
C44 C45 C46 C91 179.1(3) . .
C43 C42 C47 C46 1.0(4) . .
C40 C42 C47 C46 175.8(2) . .
C45 C46 C47 C42 -3.7(4) . .
C91 C46 C47 C42 179.3(3) . .
C43 C44 C48 C53 171.1(2) . .
C45 C44 C48 C53 -11.3(4) . .
C43 C44 C48 C49 -10.8(3) . .
C45 C44 C48 C49 166.8(2) . .
C53 C48 C49 C50 -1.1(4) . .
C44 C48 C49 C50 -179.4(2) . .
C48 C49 C50 C51 2.5(4) . .
C48 C49 C50 C55 -177.6(2) . .
C49 C50 C51 C52 -2.4(4) . .
C55 C50 C51 C52 177.7(3) . .
C50 C51 C52 C53 0.9(5) . .
C50 C51 C52 C97 -179.5(3) . .
C49 C48 C53 C52 -0.5(4) . .
C44 C48 C53 C52 177.7(3) . .
C51 C52 C53 C48 0.6(5) . .
C97 C52 C53 C48 -179.0(3) . .
C55 C54 C55 C56 -1.5(5) 4_565 .
C55 C54 C55 C50 -176.4(2) 4_565 .
C49 C50 C55 C54 43.7(4) . .
C51 C50 C55 C54 -136.4(3) . .
C49 C50 C55 C56 -131.1(2) . .
C51 C50 C55 C56 48.8(4) . .
C54 C55 C56 C57 -2.1(4) . .
C50 C55 C56 C57 172.7(2) . .
C55 C56 C57 C56 5.5(4) . 4_565
C55 C56 C57 C58 -165.6(3) . .
C56 C57 C58 C59 -0.5(4) 4_565 4_565
C56 C57 C58 C59 170.2(2) . 4_565
C56 C57 C58 C59 -170.2(2) 4_565 .
C56 C57 C58 C59 0.5(4) . .
C59 C58 C59 C60 -3.3(4) 4_565 .
C57 C58 C59 C60 166.8(2) . .
C58 C59 C60 C61 1.9(4) . .
C58 C59 C60 C1 -167.4(2) . .
C6 C1 C60 C59 128.2(2) . .
C2 C1 C60 C59 -46.2(3) . .
C6 C1 C60 C61 -41.1(3) . .
C2 C1 C60 C61 144.5(3) . .
C59 C60 C61 C60 -0.4(5) . 4_565
C1 C60 C61 C60 168.87(18) . 4_565
C4 C3 C62 C63A 173.7(10) . .
C2 C3 C62 C63A -7.8(10) . .
C4 C3 C62 C63 125.2(8) . .
C2 C3 C62 C63 -56.2(9) . .
C4 C3 C62 C64A -48.2(7) . .
C2 C3 C62 C64A 130.3(6) . .
C4 C3 C62 C65 -14.4(10) . .
C2 C3 C62 C65 164.1(9) . .
C4 C3 C62 C64 -122.7(5) . .
C2 C3 C62 C64 55.9(5) . .
C4 C3 C62 C65A 62.4(5) . .
C2 C3 C62 C65A -119.1(4) . .
C8 C9 C69 C71A 139.3(15) . .
C10 C9 C69 C71A -39.5(16) . .
C8 C9 C69 C70 -56.1(8) . .
C10 C9 C69 C70 125.0(7) . .
C8 C9 C69 C70A 6.8(14) . .
C10 C9 C69 C70A -172.0(13) . .
C8 C9 C69 C72 -177.4(6) . .
C10 C9 C69 C72 3.8(8) . .
C8 C9 C69 C72A -101.0(8) . .
C10 C9 C69 C72A 80.2(8) . .
C8 C9 C69 C71 56.4(7) . .
C10 C9 C69 C71 -122.4(6) . .
C22 C23 C76 C79 177.2(13) . .
C24 C23 C76 C79 -5.3(13) . .
C22 C23 C76 C77A 5.2(10) . .
C24 C23 C76 C77A -177.2(9) . .
C22 C23 C76 C79A 125.3(5) . .
C24 C23 C76 C79A -57.2(6) . .
C22 C23 C76 C78A -122.7(5) . .
C24 C23 C76 C78A 54.8(5) . .
C22 C23 C76 C77 52.9(13) . .
C24 C23 C76 C77 -129.5(12) . .
C22 C23 C76 C78 -52.3(12) . .
C24 C23 C76 C78 125.3(12) . .
C30 C29 C83 C84 -170.2(16) . .
C28 C29 C83 C84 -5(2) . .
C30 C29 C83 C86 -30(2) . .
C28 C29 C83 C86 135.4(16) . .
C30 C29 C83 C85 79.8(15) . .
C28 C29 C83 C85 -114.9(13) . .
C30 C29 C83A C85A 116.7(8) . .
C28 C29 C83A C85A -59.0(10) . .
C30 C29 C83A C86A -7.3(14) . .
C28 C29 C83A C86A 177.0(10) . .
C30 C29 C83A C84A -122.7(8) . .
C28 C29 C83A C84A 61.6(10) . .
C45 C46 C91 C93 -177.0(13) . .
C47 C46 C91 C93 -0.2(13) . .
C45 C46 C91 C94A 7.8(6) . .
C47 C46 C91 C94A -175.4(5) . .
C45 C46 C91 C93A 129.8(4) . .
C47 C46 C91 C93A -53.3(4) . .
C45 C46 C91 C92A -115.8(3) . .
C47 C46 C91 C92A 61.1(4) . .
C45 C46 C91 C92 -52.1(7) . .
C47 C46 C91 C92 124.8(7) . .
C45 C46 C91 C94 53.3(7) . .
C47 C46 C91 C94 -129.8(6) . .
C51 C52 C97 C100 56.9(8) . .
C53 C52 C97 C100 -123.5(7) . .
C51 C52 C97 C99A -118.3(6) . .
C53 C52 C97 C99A 61.3(7) . .
C51 C52 C97 C98 -173.4(7) . .
C53 C52 C97 C98 6.2(8) . .
C51 C52 C97 C00A 12.3(8) . .
C53 C52 C97 C00A -168.1(7) . .
C51 C52 C97 C98A 125.9(5) . .
C53 C52 C97 C98A -54.5(6) . .
C51 C52 C97 C99 -60.1(5) . .
C53 C52 C97 C99 119.5(5) . .
Cl1A C1A C2A Cl2A -51.4(12) . .
Cl5A C5A C6A Cl6A 101(6) . .
Cl7A C7A C8A Cl8A 165(4) . .
Cl9A C9A C0A Cl0A -13(6) . .
Cl1B C1B C2B Cl2B -49(6) . .
Cl3B C3B C4B Cl4B 43(3) . .
Cl5B C5B C6B Cl6B 103(6) . .
Cl7B C7B C8B Cl8B 91(6) . .
Cl9B C9B C10B Cl0B -170(3) . .
Cl1C C1C C2C Cl2C -167(4) . .
Cl3C C3C C4C Cl4C 118(3) . .
Cl5C C5C C6C Cl6C 23(8) . .
Cl7C C7C C8C Cl8C 79(3) . .
Cl9C C9C C10C Cl0C 0.000(7) . .
Cl1D C1D C2D Cl2D 0.000(9) . .
Cl3D C3D C4D Cl4D 0.000(8) . .
Cl5D C5D C6D Cl6D -10(7) . .
Cl7D C7D C8D Cl8D 128(5) . .
Cl9D C9D C10D Cl0D -96(4) . .
Cl1E C1E C2E Cl2E -11(3) . .
C2E C1E Cl1E Cl2E 11(4) . .
C1E Cl1E Cl2E C2E -10(3) . .
C1E C2E Cl2E Cl1E 11(4) . .
Cl1F C1F C2F Cl2F 11(7) . .
Cl1G C1G C2G Cl2G 46(6) . .
