#------------------------------------------------------------------------------
#$Date: 2022-03-23 03:35:07 +0200 (Wed, 23 Mar 2022) $
#$Revision: 273911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/85/7158589.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_7158589
loop_
_publ_author_name
'Herzog, Stefan'
'Hinz, Alexander'
'Breher, Frank'
'Podlech, Joachim'
_publ_section_title
;
 Cyclopenta-fused polyaromatic hydrocarbons: synthesis and
 characterisation of a stable, carbon-centred helical radical
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB00172A
_journal_year                    2022
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C54 H45, 0.75 (C H Cl3)'
_chemical_formula_sum            'C54.75 H45.75 Cl2.25'
_chemical_formula_weight         783.42
_chemical_melting_point          514
_chemical_name_systematic
'5,8,11-trimesityl-cyclopenta[1,2-c:4,3-c']difluorene radical'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-20 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.088(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.2500(7)
_cell_length_b                   25.6491(8)
_cell_length_c                   17.0445(6)
_cell_measurement_reflns_used    17286
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      1.31
_cell_volume                     8547.6(5)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 1.73.0.0 (STOE, 2018)
X-Area LANA 1.72.3.0 (STOE, 2018)
;
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.82, Darmstadt 2018
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      ' 130 frames, detector distance = 110 mm'
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35392
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.310
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       block
_exptl_crystal_F_000             3300
_exptl_crystal_recrystallization_method
'dissolved in CHCl3, frozen, covered with EtOH, slow diffusion'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1401
_refine_ls_number_reflns         15869
_refine_ls_number_restraints     2470
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0753P)²+6.8427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8680
_reflns_number_total             15869
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob00172a2.cif
_cod_data_source_block           SH156_2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7158589
_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   0.960
_shelx_estimated_absorpt_t_max   0.970
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.63729(15) 0.65513(12) 0.50427(17) 0.0336(7) Uani 1 1 d . . . . .
C2 C 0.70142(15) 0.64465(13) 0.55386(18) 0.0374(7) Uani 1 1 d . . . . .
H2 H 0.706688 0.630682 0.606754 0.045 Uiso 1 1 calc R U . . .
C3 C 0.75832(16) 0.65497(14) 0.5248(2) 0.0460(8) Uani 1 1 d . . . . .
H3 H 0.802784 0.648529 0.558808 0.055 Uiso 1 1 calc R U . . .
C4 C 0.75140(16) 0.67434(15) 0.4477(2) 0.0477(9) Uani 1 1 d . . . . .
H4 H 0.791082 0.682274 0.430058 0.057 Uiso 1 1 calc R U . . .
C5 C 0.68731(16) 0.68236(14) 0.3955(2) 0.0458(8) Uani 1 1 d . . . . .
H5 H 0.682606 0.694986 0.341937 0.055 Uiso 1 1 calc R U . . .
C6 C 0.63023(15) 0.67162(13) 0.42305(18) 0.0369(7) Uani 1 1 d . . . . .
C7 C 0.55839(15) 0.67147(13) 0.37990(18) 0.0373(7) Uani 1 1 d . . . . .
C8 C 0.52161(15) 0.65551(12) 0.43394(17) 0.0347(7) Uani 1 1 d . . . . .
C9 C 0.56808(14) 0.64761(12) 0.51446(17) 0.0328(7) Uani 1 1 d . . . . .
C10 C 0.45123(15) 0.64336(13) 0.41834(18) 0.0394(8) Uani 1 1 d . . . . .
H10 H 0.421052 0.650399 0.366629 0.047 Uiso 1 1 calc R U . . .
C11 C 0.42715(15) 0.62138(13) 0.47852(18) 0.0396(8) Uani 1 1 d . . . . .
H11 H 0.380582 0.611098 0.467729 0.048 Uiso 1 1 calc R U . . .
C12 C 0.47121(14) 0.61396(13) 0.55638(18) 0.0350(7) Uani 1 1 d . . . . .
C13 C 0.54163(15) 0.63226(12) 0.57710(17) 0.0340(7) Uani 1 1 d . . . . .
C14 C 0.45902(15) 0.58555(13) 0.62199(19) 0.0374(7) Uani 1 1 d . . . . .
C15 C 0.51872(16) 0.58805(13) 0.68732(19) 0.0425(8) Uani 1 1 d . . . . .
C16 C 0.56918(15) 0.62102(13) 0.66496(18) 0.0373(7) Uani 1 1 d . . . . .
C17 C 0.52967(18) 0.56558(15) 0.7651(2) 0.0539(10) Uani 1 1 d . . . . .
H17 H 0.497044 0.542168 0.776567 0.065 Uiso 1 1 calc R U . . .
C18 C 0.58752(18) 0.57775(17) 0.8238(2) 0.0593(11) Uani 1 1 d . . . . .
H18 H 0.596378 0.561749 0.875805 0.071 Uiso 1 1 calc R U . . .
C19 C 0.63398(17) 0.61412(15) 0.80698(19) 0.0465(8) Uani 1 1 d . . . . .
C20 C 0.62366(15) 0.63814(13) 0.72665(18) 0.0399(8) Uani 1 1 d . . . . .
C21 C 0.69267(17) 0.63505(15) 0.8594(2) 0.0500(9) Uani 1 1 d . U . . .
C22 C 0.72036(16) 0.67360(14) 0.81525(18) 0.0402(8) Uani 1 1 d . . . . .
C23 C 0.67710(15) 0.67781(13) 0.73507(18) 0.0380(7) Uani 1 1 d . . . . .
C24 C 0.77695(16) 0.70575(14) 0.8411(2) 0.0450(8) Uani 1 1 d . . . . .
H24 H 0.805719 0.702778 0.894667 0.054 Uiso 1 1 calc R U . . .
C25 C 0.79094(18) 0.74222(15) 0.7877(2) 0.0496(9) Uani 1 1 d . . . . .
H25 H 0.830866 0.763179 0.803775 0.060 Uiso 1 1 calc R U . . .
C26 C 0.74705(17) 0.74832(14) 0.7110(2) 0.0465(8) Uani 1 1 d . . . . .
H26 H 0.756534 0.774270 0.675705 0.056 Uiso 1 1 calc R U . . .
C27 C 0.68933(17) 0.71710(13) 0.68479(19) 0.0420(8) Uani 1 1 d . . . . .
H27 H 0.658586 0.722659 0.632937 0.050 Uiso 1 1 calc R U . . .
C28 C 0.53109(16) 0.68358(14) 0.29215(18) 0.0412(8) Uani 1 1 d . . . . .
C29 C 0.49632(17) 0.72983(15) 0.2668(2) 0.0506(9) Uani 1 1 d . . . . .
C30 C 0.47163(19) 0.74017(17) 0.1847(2) 0.0616(11) Uani 1 1 d . . . . .
H30 H 0.448278 0.772061 0.168157 0.074 Uiso 1 1 calc R U . . .
C31 C 0.4798(2) 0.70593(19) 0.1267(2) 0.0658(12) Uani 1 1 d . . . . .
C32 C 0.5159(2) 0.66074(19) 0.1523(2) 0.0763(13) Uani 1 1 d . . . . .
H32 H 0.523527 0.637190 0.112518 0.092 Uiso 1 1 calc R U . . .
C33 C 0.5417(2) 0.64822(17) 0.2341(2) 0.0612(11) Uani 1 1 d . . . . .
C34 C 0.4844(3) 0.76937(19) 0.3267(3) 0.0859(15) Uani 1 1 d . . . . .
H34A H 0.503520 0.803036 0.316490 0.129 Uiso 1 1 calc R U . . .
H34B H 0.506805 0.757774 0.382020 0.129 Uiso 1 1 calc R U . . .
H34C H 0.435190 0.773096 0.320691 0.129 Uiso 1 1 calc R U . . .
C35 C 0.4515(3) 0.7179(2) 0.0370(2) 0.1010(18) Uani 1 1 d . . . . .
H35A H 0.405607 0.732958 0.027953 0.151 Uiso 1 1 calc R U . . .
H35B H 0.448987 0.685724 0.005493 0.151 Uiso 1 1 calc R U . . .
H35C H 0.481549 0.742899 0.019771 0.151 Uiso 1 1 calc R U . . .
C36 C 0.5791(3) 0.59711(19) 0.2587(3) 0.0935(17) Uani 1 1 d . . . . .
H36A H 0.551728 0.574616 0.284505 0.140 Uiso 1 1 calc R U . . .
H36B H 0.623437 0.604009 0.297046 0.140 Uiso 1 1 calc R U . . .
H36C H 0.586188 0.579708 0.210343 0.140 Uiso 1 1 calc R U . . .
C37 C 0.39556(15) 0.55733(12) 0.62286(17) 0.0354(7) Uani 1 1 d . . . . .
C38 C 0.35232(16) 0.57665(13) 0.66768(18) 0.0407(8) Uani 1 1 d . . . . .
C39 C 0.29178(17) 0.55010(15) 0.6659(2) 0.0476(9) Uani 1 1 d . . . . .
H39 H 0.262666 0.563300 0.696865 0.057 Uiso 1 1 calc R U . . .
C40 C 0.27290(17) 0.50574(15) 0.6211(2) 0.0489(9) Uani 1 1 d . . . . .
C41 C 0.31685(18) 0.48653(14) 0.5786(2) 0.0513(9) Uani 1 1 d . . . . .
H41 H 0.305076 0.455361 0.548056 0.062 Uiso 1 1 calc R U . . .
C42 C 0.37768(17) 0.51127(13) 0.5791(2) 0.0440(8) Uani 1 1 d . . . . .
C43 C 0.3682(2) 0.62721(16) 0.7150(2) 0.0629(11) Uani 1 1 d . . . . .
H43A H 0.412199 0.624029 0.755729 0.094 Uiso 1 1 calc R U . . .
H43B H 0.332102 0.634487 0.742186 0.094 Uiso 1 1 calc R U . . .
H43C H 0.370565 0.655778 0.677645 0.094 Uiso 1 1 calc R U . . .
C44 C 0.2061(2) 0.4785(2) 0.6171(3) 0.0790(14) Uani 1 1 d . . . . .
H44A H 0.176211 0.481219 0.561906 0.119 Uiso 1 1 calc R U . . .
H44B H 0.183838 0.495027 0.655409 0.119 Uiso 1 1 calc R U . . .
H44C H 0.214809 0.441732 0.631499 0.119 Uiso 1 1 calc R U . . .
C45 C 0.4245(2) 0.48730(17) 0.5327(3) 0.0707(12) Uani 1 1 d . . . . .
H45A H 0.404599 0.454614 0.507505 0.106 Uiso 1 1 calc R U . . .
H45B H 0.469277 0.480245 0.570210 0.106 Uiso 1 1 calc R U . . .
H45C H 0.430089 0.511539 0.490437 0.106 Uiso 1 1 calc R U . . .
C46 C 0.71872(16) 0.62503(14) 0.94859(13) 0.0498(10) Uani 0.825(4) 1 d DG U P A
1
C47 C 0.77649(15) 0.59429(14) 0.97740(16) 0.0601(11) Uani 0.825(4) 1 d DG U P A
1
C48 C 0.80071(14) 0.58481(15) 1.06022(18) 0.0687(12) Uani 0.825(4) 1 d DG U P A
1
H48 H 0.840195 0.563803 1.079909 0.082 Uiso 0.825(4) 1 calc R U P A 1
C49 C 0.76715(16) 0.60605(15) 1.11423(13) 0.0657(12) Uani 0.825(4) 1 d DG U P A
1
C50 C 0.70938(17) 0.63679(15) 1.08543(17) 0.0619(12) Uani 0.825(4) 1 d DG U P A
1
H50 H 0.686440 0.651305 1.122344 0.074 Uiso 0.825(4) 1 calc R U P A 1
C51 C 0.68516(16) 0.64627(14) 1.00260(18) 0.0531(11) Uani 0.825(4) 1 d DG U P A
1
C52 C 0.8122(3) 0.5687(3) 0.9200(3) 0.0878(18) Uani 0.825(4) 1 d D U P A 1
H52A H 0.778989 0.548628 0.879043 0.132 Uiso 0.825(4) 1 calc R U P A 1
H52B H 0.848002 0.545293 0.950618 0.132 Uiso 0.825(4) 1 calc R U P A 1
H52C H 0.832912 0.595535 0.893038 0.132 Uiso 0.825(4) 1 calc R U P A 1
C53 C 0.7942(4) 0.5968(3) 1.2056(3) 0.095(2) Uani 0.825(4) 1 d D U P A 1
H53A H 0.823581 0.565886 1.215019 0.142 Uiso 0.825(4) 1 calc R U P A 1
H53B H 0.755628 0.591424 1.229537 0.142 Uiso 0.825(4) 1 calc R U P A 1
H53C H 0.820612 0.627240 1.230822 0.142 Uiso 0.825(4) 1 calc R U P A 1
C54 C 0.6248(3) 0.6812(2) 0.9761(3) 0.0703(15) Uani 0.825(4) 1 d D U P A 1
H54A H 0.635043 0.708833 0.941293 0.105 Uiso 0.825(4) 1 calc R U P A 1
H54B H 0.614300 0.696849 1.023896 0.105 Uiso 0.825(4) 1 calc R U P A 1
H54C H 0.585401 0.660984 0.945649 0.105 Uiso 0.825(4) 1 calc R U P A 1
C46B C 0.7188(10) 0.6115(7) 0.9419(7) 0.058(2) Uani 0.175(4) 1 d DG U P A 2
C47B C 0.7516(9) 0.5636(6) 0.9577(7) 0.062(2) Uani 0.175(4) 1 d DG U P A 2
C48B C 0.7713(9) 0.5446(6) 1.0367(8) 0.067(2) Uani 0.175(4) 1 d DG U P A 2
H48B H 0.793736 0.511846 1.047529 0.081 Uiso 0.175(4) 1 calc R U P A 2
C49B C 0.7582(9) 0.5735(7) 1.1000(6) 0.066(2) Uani 0.175(4) 1 d DG U P A 2
C50B C 0.7254(10) 0.6215(7) 1.0842(8) 0.0610(19) Uani 0.175(4) 1 d DG U P A 2
H50B H 0.716460 0.641229 1.127448 0.073 Uiso 0.175(4) 1 calc R U P A 2
C51B C 0.7057(11) 0.6405(6) 1.0052(10) 0.0595(19) Uani 0.175(4) 1 d DG U P A 2
C52B C 0.7707(14) 0.5309(10) 0.8931(11) 0.072(4) Uani 0.175(4) 1 d D U P A 2
H52D H 0.729363 0.515666 0.857409 0.109 Uiso 0.175(4) 1 calc R U P A 2
H52E H 0.801864 0.503009 0.919023 0.109 Uiso 0.175(4) 1 calc R U P A 2
H52F H 0.793436 0.552964 0.860998 0.109 Uiso 0.175(4) 1 calc R U P A 2
C53B C 0.7733(16) 0.5534(12) 1.1876(10) 0.086(5) Uani 0.175(4) 1 d D U P A 2
H53D H 0.761928 0.516232 1.187175 0.130 Uiso 0.175(4) 1 calc R U P A 2
H53E H 0.745589 0.572779 1.217099 0.130 Uiso 0.175(4) 1 calc R U P A 2
H53F H 0.821874 0.558308 1.214539 0.130 Uiso 0.175(4) 1 calc R U P A 2
C54B C 0.6703(13) 0.6916(7) 0.9884(14) 0.064(4) Uani 0.175(4) 1 d D U P A 2
H54D H 0.626865 0.687189 0.947148 0.095 Uiso 0.175(4) 1 calc R U P A 2
H54E H 0.699305 0.716227 0.968561 0.095 Uiso 0.175(4) 1 calc R U P A 2
H54F H 0.661543 0.705164 1.038505 0.095 Uiso 0.175(4) 1 calc R U P A 2
C55 C 0.13073(15) 0.65684(12) 0.50253(17) 0.0335(7) Uani 1 1 d . . . . .
C56 C 0.19722(15) 0.64588(13) 0.54557(18) 0.0375(7) Uani 1 1 d . . . . .
H56 H 0.206804 0.634005 0.600174 0.045 Uiso 1 1 calc R U . . .
C57 C 0.24971(16) 0.65249(14) 0.50783(19) 0.0434(8) Uani 1 1 d . . . . .
H57 H 0.295504 0.645227 0.537081 0.052 Uiso 1 1 calc R U . . .
C58 C 0.23617(17) 0.66955(14) 0.4280(2) 0.0472(9) Uani 1 1 d . . . . .
H58 H 0.272962 0.674357 0.403674 0.057 Uiso 1 1 calc R U . . .
C59 C 0.17035(17) 0.67962(14) 0.3834(2) 0.0455(8) Uani 1 1 d . . . . .
H59 H 0.161404 0.691040 0.328589 0.055 Uiso 1 1 calc R U . . .
C60 C 0.11713(16) 0.67271(12) 0.42019(18) 0.0363(7) Uani 1 1 d . . . . .
C61 C 0.04387(16) 0.67399(12) 0.38507(18) 0.0363(7) Uani 1 1 d . . . . .
C62 C 0.01237(15) 0.65760(12) 0.44427(18) 0.0355(7) Uani 1 1 d . . . . .
C63 C 0.06446(14) 0.64923(12) 0.52078(16) 0.0309(7) Uani 1 1 d . . . . .
C64 C -0.05711(15) 0.64539(13) 0.43632(18) 0.0389(8) Uani 1 1 d . . . . .
H64 H -0.090956 0.654015 0.388024 0.047 Uiso 1 1 calc R U . . .
C65 C -0.07492(15) 0.62097(13) 0.49917(18) 0.0387(7) Uani 1 1 d . . . . .
H65 H -0.120707 0.609695 0.492787 0.046 Uiso 1 1 calc R U . . .
C66 C -0.02567(14) 0.61247(12) 0.57325(17) 0.0327(7) Uani 1 1 d . . . . .
C67 C 0.04409(14) 0.63181(12) 0.58719(17) 0.0319(7) Uani 1 1 d . . . . .
C68 C -0.03118(15) 0.58267(13) 0.64069(18) 0.0364(7) Uani 1 1 d . . . . .
C69 C 0.03194(15) 0.58422(13) 0.69971(18) 0.0367(7) Uani 1 1 d . . . . .
C70 C 0.07848(15) 0.61883(12) 0.67267(17) 0.0335(7) Uani 1 1 d . . . . .
C71 C 0.05065(17) 0.56053(14) 0.77701(19) 0.0460(8) Uani 1 1 d . . . . .
H71 H 0.020368 0.536750 0.792519 0.055 Uiso 1 1 calc R U . . .
C72 C 0.11248(18) 0.57185(14) 0.8296(2) 0.0483(9) Uani 1 1 d . . . . .
H72 H 0.126649 0.554195 0.880240 0.058 Uiso 1 1 calc R U . . .
C73 C 0.15520(16) 0.60997(14) 0.80828(18) 0.0409(8) Uani 1 1 d . . . . .
C74 C 0.13582(15) 0.63594(13) 0.72981(17) 0.0356(7) Uani 1 1 d . . . . .
C75 C 0.21587(17) 0.63178(14) 0.85509(19) 0.0432(8) Uani 1 1 d . U . . .
C76 C 0.23408(16) 0.67453(14) 0.80934(18) 0.0397(8) Uani 1 1 d . . . . .
C77 C 0.18410(15) 0.67863(13) 0.73388(17) 0.0360(7) Uani 1 1 d . . . . .
C78 C 0.28699(17) 0.71055(15) 0.8296(2) 0.0478(9) Uani 1 1 d . . . . .
H78 H 0.321808 0.707069 0.878866 0.057 Uiso 1 1 calc R U . . .
C79 C 0.28858(19) 0.75130(16) 0.7777(2) 0.0553(10) Uani 1 1 d . . . . .
H79 H 0.325019 0.775771 0.790895 0.066 Uiso 1 1 calc R U . . .
C80 C 0.23728(19) 0.75694(15) 0.7061(2) 0.0540(10) Uani 1 1 d . . . . .
H80 H 0.237998 0.786135 0.672009 0.065 Uiso 1 1 calc R U . . .
C81 C 0.18537(17) 0.72087(14) 0.68369(19) 0.0444(8) Uani 1 1 d . . . . .
H81 H 0.150795 0.724935 0.634323 0.053 Uiso 1 1 calc R U . . .
C82 C 0.0125(11) 0.6880(6) 0.2993(7) 0.0430(19) Uani 0.42(2) 1 d DG U P B 1
C83 C -0.0103(8) 0.6492(5) 0.2417(7) 0.0470(19) Uani 0.42(2) 1 d DG U P B 1
C84 C -0.0373(8) 0.6624(5) 0.1605(7) 0.0506(19) Uani 0.42(2) 1 d DG U P B 1
H84 H -0.052844 0.635884 0.121165 0.061 Uiso 0.42(2) 1 calc R U P B 1
C85 C -0.0415(7) 0.7145(5) 0.1371(7) 0.053(2) Uani 0.42(2) 1 d DG U P B 1
C86 C -0.0187(10) 0.7533(5) 0.1947(9) 0.0502(19) Uani 0.42(2) 1 d DG U P B 1
H86 H -0.021516 0.788825 0.178625 0.060 Uiso 0.42(2) 1 calc R U P B 1
C87 C 0.0083(13) 0.7400(6) 0.2758(9) 0.0455(18) Uani 0.42(2) 1 d DG U P B 1
C88 C 0.0012(11) 0.5916(6) 0.2629(12) 0.061(4) Uani 0.42(2) 1 d D U P B 1
H88A H -0.020357 0.570363 0.215352 0.092 Uiso 0.42(2) 1 calc R U P B 1
H88B H -0.018998 0.583021 0.307698 0.092 Uiso 0.42(2) 1 calc R U P B 1
H88C H 0.050422 0.584316 0.279463 0.092 Uiso 0.42(2) 1 calc R U P B 1
C89 C -0.0720(11) 0.7288(8) 0.0481(9) 0.075(4) Uani 0.42(2) 1 d D U P B 1
H89A H -0.038747 0.721357 0.016888 0.112 Uiso 0.42(2) 1 calc R U P B 1
H89B H -0.083360 0.766056 0.043982 0.112 Uiso 0.42(2) 1 calc R U P B 1
H89C H -0.113602 0.708343 0.026282 0.112 Uiso 0.42(2) 1 calc R U P B 1
C90 C 0.0265(13) 0.7833(8) 0.3382(12) 0.057(4) Uani 0.42(2) 1 d D U P B 1
H90A H 0.069524 0.774731 0.378119 0.085 Uiso 0.42(2) 1 calc R U P B 1
H90B H -0.009996 0.787050 0.365822 0.085 Uiso 0.42(2) 1 calc R U P B 1
H90C H 0.031899 0.816077 0.310971 0.085 Uiso 0.42(2) 1 calc R U P B 1
C82B C 0.0074(8) 0.6881(5) 0.2996(5) 0.0389(15) Uani 0.58(2) 1 d DG U P B 2
C83B C -0.0256(6) 0.6501(4) 0.2453(5) 0.0503(18) Uani 0.58(2) 1 d DG U P B 2
C84B C -0.0595(6) 0.6638(4) 0.1662(5) 0.0532(17) Uani 0.58(2) 1 d DG U P B 2
H84B H -0.082060 0.637765 0.129057 0.064 Uiso 0.58(2) 1 calc R U P B 2
C85B C -0.0605(6) 0.7154(4) 0.1413(5) 0.0538(18) Uani 0.58(2) 1 d DG U P B 2
C86B C -0.0276(7) 0.7535(4) 0.1956(7) 0.0527(18) Uani 0.58(2) 1 d DG U P B 2
H86B H -0.028245 0.788783 0.178669 0.063 Uiso 0.58(2) 1 calc R U P B 2
C87B C 0.0064(9) 0.7398(4) 0.2748(6) 0.0443(14) Uani 0.58(2) 1 d DG U P B 2
C88B C -0.0229(7) 0.5926(4) 0.2685(8) 0.055(3) Uani 0.58(2) 1 d D U P B 2
H88D H -0.037502 0.571375 0.219189 0.083 Uiso 0.58(2) 1 calc R U P B 2
H88E H -0.053560 0.586278 0.303516 0.083 Uiso 0.58(2) 1 calc R U P B 2
H88F H 0.023935 0.583210 0.297618 0.083 Uiso 0.58(2) 1 calc R U P B 2
C89B C -0.1002(9) 0.7303(6) 0.0553(7) 0.083(4) Uani 0.58(2) 1 d D U P B 2
H89D H -0.090875 0.704770 0.016689 0.125 Uiso 0.58(2) 1 calc R U P B 2
H89E H -0.085899 0.764989 0.042128 0.125 Uiso 0.58(2) 1 calc R U P B 2
H89F H -0.149283 0.730597 0.051691 0.125 Uiso 0.58(2) 1 calc R U P B 2
C90B C 0.0430(8) 0.7818(6) 0.3322(9) 0.049(3) Uani 0.58(2) 1 d D U P B 2
H90D H 0.028295 0.816198 0.309124 0.073 Uiso 0.58(2) 1 calc R U P B 2
H90E H 0.092528 0.778241 0.340123 0.073 Uiso 0.58(2) 1 calc R U P B 2
H90F H 0.032039 0.778234 0.384669 0.073 Uiso 0.58(2) 1 calc R U P B 2
C91 C -0.09295(15) 0.55320(12) 0.64563(18) 0.0357(7) Uani 1 1 d . . . . .
C92 C -0.13671(16) 0.57313(14) 0.69040(19) 0.0428(8) Uani 1 1 d . . . . .
C93 C -0.19570(17) 0.54502(16) 0.6895(2) 0.0506(9) Uani 1 1 d . . . . .
H93 H -0.226121 0.558532 0.718492 0.061 Uiso 1 1 calc R U . . .
C94 C -0.21203(18) 0.49866(16) 0.6487(2) 0.0528(9) Uani 1 1 d . . . . .
C95 C -0.16743(18) 0.47976(15) 0.6063(2) 0.0498(9) Uani 1 1 d . . . . .
H95 H -0.177577 0.447560 0.578229 0.060 Uiso 1 1 calc R U . . .
C96 C -0.10855(16) 0.50613(13) 0.60350(18) 0.0392(8) Uani 1 1 d . . . . .
C97 C -0.1211(2) 0.62333(16) 0.7365(2) 0.0616(11) Uani 1 1 d . . . . .
H97A H -0.110955 0.650419 0.700819 0.092 Uiso 1 1 calc R U . . .
H97B H -0.081458 0.618496 0.783173 0.092 Uiso 1 1 calc R U . . .
H97C H -0.160735 0.633891 0.755682 0.092 Uiso 1 1 calc R U . . .
C98 C -0.2762(2) 0.4695(2) 0.6495(3) 0.0857(15) Uani 1 1 d . . . . .
H98A H -0.298406 0.457238 0.594556 0.129 Uiso 1 1 calc R U . . .
H98B H -0.307388 0.492770 0.668266 0.129 Uiso 1 1 calc R U . . .
H98C H -0.264710 0.439628 0.686336 0.129 Uiso 1 1 calc R U . . .
C99 C -0.06167(19) 0.48433(14) 0.5558(2) 0.0529(9) Uani 1 1 d . . . . .
H99A H -0.076580 0.449075 0.537074 0.079 Uiso 1 1 calc R U . . .
H99B H -0.014782 0.483047 0.590491 0.079 Uiso 1 1 calc R U . . .
H99C H -0.063210 0.506722 0.508730 0.079 Uiso 1 1 calc R U . . .
C100 C 0.2550(2) 0.6154(2) 0.9376(2) 0.0469(9) Uani 0.853(4) 1 d D U P C 1
C101 C 0.2839(2) 0.56541(19) 0.9508(2) 0.0571(11) Uani 0.853(4) 1 d D U P C 1
C102 C 0.3189(3) 0.5503(2) 1.0288(2) 0.0663(12) Uani 0.853(4) 1 d D U P C 1
H102 H 0.335820 0.515683 1.037662 0.080 Uiso 0.853(4) 1 calc R U P C 1
C103 C 0.3297(3) 0.5845(2) 1.0942(3) 0.0656(12) Uani 0.853(4) 1 d D U P C 1
C104 C 0.3020(3) 0.63389(19) 1.0800(2) 0.0630(11) Uani 0.853(4) 1 d D U P C 1
H104 H 0.309407 0.657959 1.123805 0.076 Uiso 0.853(4) 1 calc R U P C 1
C105 C 0.2635(2) 0.64946(18) 1.0033(2) 0.0551(10) Uani 0.853(4) 1 d D U P C 1
C106 C 0.2811(3) 0.5278(2) 0.8811(3) 0.0787(16) Uani 0.853(4) 1 d D U P C 1
H10A H 0.233750 0.524701 0.848041 0.118 Uiso 0.853(4) 1 calc R U P C 1
H10B H 0.297742 0.493539 0.902877 0.118 Uiso 0.853(4) 1 calc R U P C 1
H10C H 0.309868 0.541006 0.847298 0.118 Uiso 0.853(4) 1 calc R U P C 1
C107 C 0.3695(4) 0.5674(3) 1.1786(3) 0.092(2) Uani 0.853(4) 1 d D U P C 1
H10D H 0.352138 0.533707 1.191503 0.139 Uiso 0.853(4) 1 calc R U P C 1
H10E H 0.363982 0.593459 1.218533 0.139 Uiso 0.853(4) 1 calc R U P C 1
H10F H 0.418087 0.564137 1.180341 0.139 Uiso 0.853(4) 1 calc R U P C 1
C108 C 0.2295(3) 0.7020(2) 0.9942(3) 0.0751(15) Uani 0.853(4) 1 d D U P C 1
H10G H 0.205794 0.707831 0.937043 0.113 Uiso 0.853(4) 1 calc R U P C 1
H10H H 0.264205 0.729095 1.012571 0.113 Uiso 0.853(4) 1 calc R U P C 1
H10I H 0.196472 0.703237 1.027184 0.113 Uiso 0.853(4) 1 calc R U P C 1
C300 C 0.2496(11) 0.6173(11) 0.9423(7) 0.0569(19) Uani 0.147(4) 1 d DG U P C 5
C301 C 0.3120(10) 0.5915(10) 0.9571(8) 0.0595(19) Uani 0.147(4) 1 d DG U P C 5
C302 C 0.3488(8) 0.5810(10) 1.0364(10) 0.061(2) Uani 0.147(4) 1 d DG U P C 5
H302 H 0.391392 0.563341 1.046484 0.073 Uiso 0.147(4) 1 calc R U P C 5
C303 C 0.3232(10) 0.5964(10) 1.1010(7) 0.063(2) Uani 0.147(4) 1 d DG U P C 5
C304 C 0.2609(10) 0.6223(9) 1.0863(8) 0.061(2) Uani 0.147(4) 1 d DG U P C 5
H304 H 0.243428 0.632764 1.130419 0.073 Uiso 0.147(4) 1 calc R U P C 5
C305 C 0.2241(9) 0.6327(9) 1.0069(9) 0.058(2) Uani 0.147(4) 1 d DG U P C 5
C306 C 0.3399(14) 0.5742(13) 0.8865(12) 0.072(4) Uani 0.147(4) 1 d D U P C 5
H30A H 0.358418 0.604444 0.864263 0.107 Uiso 0.147(4) 1 calc R U P C 5
H30B H 0.302950 0.558608 0.844055 0.107 Uiso 0.147(4) 1 calc R U P C 5
H30C H 0.376199 0.548418 0.905699 0.107 Uiso 0.147(4) 1 calc R U P C 5
C307 C 0.369(2) 0.5912(18) 1.1869(13) 0.076(5) Uani 0.147(4) 1 d D U P C 5
H30D H 0.399711 0.621454 1.199464 0.114 Uiso 0.147(4) 1 calc R U P C 5
H30E H 0.396462 0.559304 1.191053 0.114 Uiso 0.147(4) 1 calc R U P C 5
H30F H 0.340913 0.589587 1.225629 0.114 Uiso 0.147(4) 1 calc R U P C 5
C308 C 0.1604(12) 0.6652(12) 0.9930(15) 0.071(5) Uani 0.147(4) 1 d D U P C 5
H30G H 0.156797 0.679976 1.044736 0.107 Uiso 0.147(4) 1 calc R U P C 5
H30H H 0.120303 0.643338 0.970019 0.107 Uiso 0.147(4) 1 calc R U P C 5
H30I H 0.162398 0.693509 0.955037 0.107 Uiso 0.147(4) 1 calc R U P C 5
C109 C 0.4809(6) 0.5408(5) 1.0018(7) 0.113(3) Uani 0.412(4) 1 d D U P D -1
H109 H 0.459415 0.546267 1.047707 0.136 Uiso 0.412(4) 1 calc R U P D -1
Cl1A Cl 0.4476(2) 0.5856(2) 0.9252(3) 0.1275(18) Uani 0.412(4) 1 d D U P D -1
Cl1B Cl 0.4618(3) 0.4786(3) 0.9623(7) 0.160(3) Uani 0.412(4) 1 d D U P D -1
Cl1C Cl 0.5690(2) 0.5517(2) 1.0358(2) 0.1176(19) Uani 0.412(4) 1 d D U P D -1
C114 C 0.4662(18) 0.5345(13) 0.9838(14) 0.113(3) Uani 0.088(4) 1 d D U P D -2
H114 H 0.419530 0.539503 0.992076 0.136 Uiso 0.088(4) 1 calc R U P D -2
Cl6A Cl 0.501(2) 0.5937(11) 0.9608(16) 0.200(9) Uani 0.088(4) 1 d D U P D -2
Cl6B Cl 0.465(2) 0.4927(13) 0.9018(12) 0.178(9) Uani 0.088(4) 1 d D U P D -2
Cl6C Cl 0.523(2) 0.5072(13) 1.0703(10) 0.165(9) Uani 0.088(4) 1 d D U P D -2
C110 C 0.1055(10) 0.5918(6) 1.0825(10) 0.170(5) Uani 0.252(3) 1 d D U P E 1
H110 H 0.142629 0.587323 1.054174 0.204 Uiso 0.252(3) 1 calc R U P E 1
Cl2A Cl 0.0239(7) 0.5777(7) 1.0166(8) 0.199(4) Uani 0.252(3) 1 d D U P E 1
Cl2B Cl 0.1179(8) 0.5501(5) 1.1676(7) 0.177(4) Uani 0.252(3) 1 d D U P E 1
Cl2C Cl 0.1036(6) 0.6565(4) 1.1185(10) 0.171(3) Uani 0.252(3) 1 d D U P E 1
C111 C 0.0581(9) 0.5971(7) 1.0846(12) 0.171(5) Uani 0.189(3) 1 d D U P F 2
H111 H 0.049245 0.618816 1.129457 0.205 Uiso 0.189(3) 1 calc R U P F 2
Cl3A Cl 0.0137(9) 0.6183(8) 0.9863(11) 0.214(5) Uani 0.189(3) 1 d D U P F 2
Cl3B Cl 0.0297(8) 0.5323(6) 1.0843(10) 0.170(4) Uani 0.189(3) 1 d D U P F 2
Cl3C Cl 0.1450(6) 0.5951(5) 1.0832(9) 0.166(4) Uani 0.189(3) 1 d D U P F 2
C112 C 0.1198(10) 0.5803(7) 1.0928(10) 0.165(5) Uani 0.203(3) 1 d D U P G 3
H112 H 0.161974 0.567639 1.078734 0.198 Uiso 0.203(3) 1 calc R U P G 3
Cl4A Cl 0.0632(9) 0.6118(8) 1.0097(7) 0.175(4) Uani 0.203(3) 1 d D U P G 3
Cl4B Cl 0.0764(9) 0.5293(5) 1.1281(11) 0.158(4) Uani 0.203(3) 1 d D U P G 3
Cl4C Cl 0.1389(9) 0.6252(8) 1.1743(8) 0.176(4) Uani 0.203(3) 1 d D U P G 3
C113 C 0.0774(8) 0.6001(5) 1.1013(9) 0.170(4) Uani 0.357(3) 1 d D U P H 4
H113 H 0.041119 0.607846 1.129736 0.204 Uiso 0.357(3) 1 calc R U P H 4
Cl5A Cl 0.0905(4) 0.6530(3) 1.0404(6) 0.177(3) Uani 0.357(3) 1 d D U P H 4
Cl5B Cl 0.0552(5) 0.5471(3) 1.0337(6) 0.181(3) Uani 0.357(3) 1 d D U P H 4
Cl5C Cl 0.1557(4) 0.5840(5) 1.1698(6) 0.186(3) Uani 0.357(3) 1 d D U P H 4
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.7(3) . . ?
C2 C1 C9 132.6(3) . . ?
C6 C1 C9 107.3(2) . . ?
C1 C2 C3 118.6(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.6(3) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 C7 130.2(3) . . ?
C1 C6 C7 109.1(3) . . ?
C8 C7 C6 107.8(3) . . ?
C8 C7 C28 127.3(3) . . ?
C6 C7 C28 124.9(3) . . ?
C7 C8 C10 128.9(3) . . ?
C7 C8 C9 109.8(3) . . ?
C10 C8 C9 121.1(3) . . ?
C13 C9 C8 119.0(3) . . ?
C13 C9 C1 135.1(3) . . ?
C8 C9 C1 105.8(2) . . ?
C11 C10 C8 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
C8 C10 H10 120.4 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C14 128.3(3) . . ?
C11 C12 C13 121.8(3) . . ?
C14 C12 C13 109.7(3) . . ?
C9 C13 C12 117.4(3) . . ?
C9 C13 C16 136.2(3) . . ?
C12 C13 C16 105.6(2) . . ?
C12 C14 C15 108.1(3) . . ?
C12 C14 C37 126.4(3) . . ?
C15 C14 C37 125.5(3) . . ?
C17 C15 C14 127.9(3) . . ?
C17 C15 C16 122.4(3) . . ?
C14 C15 C16 109.6(3) . . ?
C20 C16 C15 117.5(3) . . ?
C20 C16 C13 136.2(3) . . ?
C15 C16 C13 105.8(3) . . ?
C18 C17 C15 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C15 C17 H17 120.3 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C21 C19 C18 128.9(3) . . ?
C21 C19 C20 109.1(3) . . ?
C18 C19 C20 121.9(3) . . ?
C16 C20 C23 135.9(3) . . ?
C16 C20 C19 117.9(3) . . ?
C23 C20 C19 106.2(3) . . ?
C19 C21 C22 108.2(3) . . ?
C19 C21 C46B 118.7(9) . . ?
C22 C21 C46B 132.6(9) . . ?
C19 C21 C46 126.9(3) . . ?
C22 C21 C46 124.5(3) . . ?
C24 C22 C23 120.7(3) . . ?
C24 C22 C21 130.1(3) . . ?
C23 C22 C21 109.1(3) . . ?
C27 C23 C22 119.0(3) . . ?
C27 C23 C20 133.7(3) . . ?
C22 C23 C20 107.2(3) . . ?
C25 C24 C22 119.1(3) . . ?
C25 C24 H24 120.4 . . ?
C22 C24 H24 120.4 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C23 C27 C26 119.3(3) . . ?
C23 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C29 C28 C33 119.4(3) . . ?
C29 C28 C7 121.1(3) . . ?
C33 C28 C7 119.4(3) . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 C34 118.6(4) . . ?
C28 C29 C34 121.5(3) . . ?
C31 C30 C29 121.9(4) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C30 C31 C32 117.8(3) . . ?
C30 C31 C35 120.9(4) . . ?
C32 C31 C35 121.3(4) . . ?
C31 C32 C33 122.7(4) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C32 C33 C28 118.2(4) . . ?
C32 C33 C36 120.4(4) . . ?
C28 C33 C36 121.4(3) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 118.8(3) . . ?
C42 C37 C14 121.0(3) . . ?
C38 C37 C14 120.2(3) . . ?
C37 C38 C39 119.2(3) . . ?
C37 C38 C43 121.2(3) . . ?
C39 C38 C43 119.5(3) . . ?
C40 C39 C38 122.3(3) . . ?
C40 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C39 C40 C41 117.8(3) . . ?
C39 C40 C44 121.8(4) . . ?
C41 C40 C44 120.4(4) . . ?
C40 C41 C42 122.0(3) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C41 C42 C37 119.9(3) . . ?
C41 C42 C45 119.3(3) . . ?
C37 C42 C45 120.8(3) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 120.0 . . ?
C47 C46 C21 119.9(2) . . ?
C51 C46 C21 120.1(2) . . ?
C46 C47 C48 120.0 . . ?
C46 C47 C52 121.3(3) . . ?
C48 C47 C52 118.7(3) . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 C53 119.5(3) . . ?
C48 C49 C53 120.5(3) . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C46 120.0 . . ?
C50 C51 C54 117.3(3) . . ?
C46 C51 C54 122.7(3) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C47B C46B C51B 120.0 . . ?
C47B C46B C21 125.0(10) . . ?
C51B C46B C21 115.0(10) . . ?
C46B C47B C48B 120.0 . . ?
C46B C47B C52B 123.3(11) . . ?
C48B C47B C52B 116.6(11) . . ?
C49B C48B C47B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C50B C49B C48B 120.0 . . ?
C50B C49B C53B 116.7(13) . . ?
C48B C49B C53B 123.1(13) . . ?
C49B C50B C51B 120.0 . . ?
C49B C50B H50B 120.0 . . ?
C51B C50B H50B 120.0 . . ?
C50B C51B C46B 120.0 . . ?
C50B C51B C54B 119.9(12) . . ?
C46B C51B C54B 120.1(12) . . ?
C47B C52B H52D 109.5 . . ?
C47B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C47B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C49B C53B H53D 109.5 . . ?
C49B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C49B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C51B C54B H54D 109.5 . . ?
C51B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C51B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C56 C55 C60 119.6(3) . . ?
C56 C55 C63 132.7(3) . . ?
C60 C55 C63 107.2(2) . . ?
C55 C56 C57 119.1(3) . . ?
C55 C56 H56 120.5 . . ?
C57 C56 H56 120.5 . . ?
C58 C57 C56 120.9(3) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C59 C58 C57 121.1(3) . . ?
C59 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C58 C59 C60 118.6(3) . . ?
C58 C59 H59 120.7 . . ?
C60 C59 H59 120.7 . . ?
C59 C60 C55 120.6(3) . . ?
C59 C60 C61 129.8(3) . . ?
C55 C60 C61 109.2(3) . . ?
C62 C61 C60 107.9(3) . . ?
C62 C61 C82 129.1(10) . . ?
C60 C61 C82 123.0(10) . . ?
C62 C61 C82B 125.2(7) . . ?
C60 C61 C82B 126.9(7) . . ?
C61 C62 C64 129.1(3) . . ?
C61 C62 C63 109.3(3) . . ?
C64 C62 C63 121.4(3) . . ?
C67 C63 C62 118.7(3) . . ?
C67 C63 C55 134.8(3) . . ?
C62 C63 C55 106.2(2) . . ?
C65 C64 C62 119.0(3) . . ?
C65 C64 H64 120.5 . . ?
C62 C64 H64 120.5 . . ?
C64 C65 C66 120.2(3) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C68 128.9(3) . . ?
C65 C66 C67 121.6(3) . . ?
C68 C66 C67 109.3(3) . . ?
C63 C67 C66 117.5(3) . . ?
C63 C67 C70 135.9(3) . . ?
C66 C67 C70 105.8(2) . . ?
C69 C68 C66 108.5(3) . . ?
C69 C68 C91 126.7(3) . . ?
C66 C68 C91 124.8(3) . . ?
C68 C69 C71 129.0(3) . . ?
C68 C69 C70 109.5(3) . . ?
C71 C69 C70 121.4(3) . . ?
C74 C70 C69 117.8(3) . . ?
C74 C70 C67 135.9(3) . . ?
C69 C70 C67 105.8(2) . . ?
C72 C71 C69 119.9(3) . . ?
C72 C71 H71 120.0 . . ?
C69 C71 H71 120.0 . . ?
C71 C72 C73 119.6(3) . . ?
C71 C72 H72 120.2 . . ?
C73 C72 H72 120.2 . . ?
C75 C73 C72 129.5(3) . . ?
C75 C73 C74 109.2(3) . . ?
C72 C73 C74 121.1(3) . . ?
C70 C74 C73 118.7(3) . . ?
C70 C74 C77 134.8(3) . . ?
C73 C74 C77 106.5(3) . . ?
C73 C75 C76 107.8(3) . . ?
C73 C75 C100 127.0(4) . . ?
C76 C75 C100 125.2(3) . . ?
C73 C75 C300 124.7(12) . . ?
C76 C75 C300 127.0(12) . . ?
C78 C76 C77 119.9(3) . . ?
C78 C76 C75 131.2(3) . . ?
C77 C76 C75 108.8(3) . . ?
C81 C77 C76 119.6(3) . . ?
C81 C77 C74 132.7(3) . . ?
C76 C77 C74 107.4(3) . . ?
C79 C78 C76 119.5(3) . . ?
C79 C78 H78 120.3 . . ?
C76 C78 H78 120.3 . . ?
C78 C79 C80 120.5(3) . . ?
C78 C79 H79 119.8 . . ?
C80 C79 H79 119.8 . . ?
C81 C80 C79 121.0(4) . . ?
C81 C80 H80 119.5 . . ?
C79 C80 H80 119.5 . . ?
C80 C81 C77 119.3(3) . . ?
C80 C81 H81 120.3 . . ?
C77 C81 H81 120.3 . . ?
C83 C82 C87 120.0 . . ?
C83 C82 C61 120.2(9) . . ?
C87 C82 C61 119.7(9) . . ?
C82 C83 C84 120.0 . . ?
C82 C83 C88 121.6(6) . . ?
C84 C83 C88 118.0(6) . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 C89 120.2(7) . . ?
C84 C85 C89 119.8(7) . . ?
C85 C86 C87 120.0 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C86 C87 C82 120.0 . . ?
C86 C87 C90 118.7(7) . . ?
C82 C87 C90 121.1(7) . . ?
C83 C88 H88A 109.5 . . ?
C83 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C83 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C83B C82B C87B 120.0 . . ?
C83B C82B C61 120.5(6) . . ?
C87B C82B C61 119.5(6) . . ?
C82B C83B C84B 120.0 . . ?
C82B C83B C88B 121.9(4) . . ?
C84B C83B C88B 118.0(5) . . ?
C85B C84B C83B 120.0 . . ?
C85B C84B H84B 120.0 . . ?
C83B C84B H84B 120.0 . . ?
C84B C85B C86B 120.0 . . ?
C84B C85B C89B 119.5(5) . . ?
C86B C85B C89B 120.4(5) . . ?
C87B C86B C85B 120.0 . . ?
C87B C86B H86B 120.0 . . ?
C85B C86B H86B 120.0 . . ?
C86B C87B C82B 120.0 . . ?
C86B C87B C90B 118.9(5) . . ?
C82B C87B C90B 121.1(5) . . ?
C83B C88B H88D 109.5 . . ?
C83B C88B H88E 109.5 . . ?
H88D C88B H88E 109.5 . . ?
C83B C88B H88F 109.5 . . ?
H88D C88B H88F 109.5 . . ?
H88E C88B H88F 109.5 . . ?
C85B C89B H89D 109.5 . . ?
C85B C89B H89E 109.5 . . ?
H89D C89B H89E 109.5 . . ?
C85B C89B H89F 109.5 . . ?
H89D C89B H89F 109.5 . . ?
H89E C89B H89F 109.5 . . ?
C87B C90B H90D 109.5 . . ?
C87B C90B H90E 109.5 . . ?
H90D C90B H90E 109.5 . . ?
C87B C90B H90F 109.5 . . ?
H90D C90B H90F 109.5 . . ?
H90E C90B H90F 109.5 . . ?
C96 C91 C92 120.1(3) . . ?
C96 C91 C68 119.5(3) . . ?
C92 C91 C68 120.4(3) . . ?
C93 C92 C91 117.7(3) . . ?
C93 C92 C97 120.9(3) . . ?
C91 C92 C97 121.3(3) . . ?
C94 C93 C92 123.1(3) . . ?
C94 C93 H93 118.4 . . ?
C92 C93 H93 118.4 . . ?
C93 C94 C95 117.6(3) . . ?
C93 C94 C98 121.3(4) . . ?
C95 C94 C98 121.0(4) . . ?
C94 C95 C96 122.2(3) . . ?
C94 C95 H95 118.9 . . ?
C96 C95 H95 118.9 . . ?
C95 C96 C91 119.1(3) . . ?
C95 C96 C99 120.4(3) . . ?
C91 C96 C99 120.5(3) . . ?
C92 C97 H97A 109.5 . . ?
C92 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C92 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C94 C98 H98A 109.5 . . ?
C94 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C94 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C105 C100 C101 118.9(4) . . ?
C105 C100 C75 120.5(4) . . ?
C101 C100 C75 120.5(4) . . ?
C102 C101 C100 119.7(4) . . ?
C102 C101 C106 118.5(4) . . ?
C100 C101 C106 121.7(4) . . ?
C101 C102 C103 121.8(4) . . ?
C101 C102 H102 119.1 . . ?
C103 C102 H102 119.1 . . ?
C104 C103 C102 117.8(4) . . ?
C104 C103 C107 121.3(4) . . ?
C102 C103 C107 120.8(5) . . ?
C103 C104 C105 121.9(4) . . ?
C103 C104 H104 119.0 . . ?
C105 C104 H104 119.0 . . ?
C104 C105 C100 119.7(4) . . ?
C104 C105 C108 118.9(4) . . ?
C100 C105 C108 121.4(4) . . ?
C101 C106 H10A 109.5 . . ?
C101 C106 H10B 109.5 . . ?
H10A C106 H10B 109.5 . . ?
C101 C106 H10C 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C103 C107 H10D 109.5 . . ?
C103 C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C103 C107 H10F 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C105 C108 H10G 109.5 . . ?
C105 C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C105 C108 H10I 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C301 C300 C305 120.0 . . ?
C301 C300 C75 116.8(10) . . ?
C305 C300 C75 122.9(10) . . ?
C300 C301 C302 120.0 . . ?
C300 C301 C306 120.2(12) . . ?
C302 C301 C306 119.8(12) . . ?
C301 C302 C303 120.0 . . ?
C301 C302 H302 120.0 . . ?
C303 C302 H302 120.0 . . ?
C302 C303 C304 120.0 . . ?
C302 C303 C307 118.5(17) . . ?
C304 C303 C307 120.9(16) . . ?
C305 C304 C303 120.0 . . ?
C305 C304 H304 120.0 . . ?
C303 C304 H304 120.0 . . ?
C304 C305 C300 120.0 . . ?
C304 C305 C308 118.8(12) . . ?
C300 C305 C308 120.9(12) . . ?
C301 C306 H30A 109.5 . . ?
C301 C306 H30B 109.5 . . ?
H30A C306 H30B 109.5 . . ?
C301 C306 H30C 109.5 . . ?
H30A C306 H30C 109.5 . . ?
H30B C306 H30C 109.5 . . ?
C303 C307 H30D 109.5 . . ?
C303 C307 H30E 109.5 . . ?
H30D C307 H30E 109.5 . . ?
C303 C307 H30F 109.5 . . ?
H30D C307 H30F 109.5 . . ?
H30E C307 H30F 109.5 . . ?
C305 C308 H30G 109.5 . . ?
C305 C308 H30H 109.5 . . ?
H30G C308 H30H 109.5 . . ?
C305 C308 H30I 109.5 . . ?
H30G C308 H30I 109.5 . . ?
H30H C308 H30I 109.5 . . ?
Cl1B C109 Cl1A 108.2(7) . . ?
Cl1B C109 Cl1C 112.4(8) . . ?
Cl1A C109 Cl1C 107.9(7) . . ?
Cl1B C109 H109 109.4 . . ?
Cl1A C109 H109 109.4 . . ?
Cl1C C109 H109 109.4 . . ?
Cl6B C114 Cl6A 106.0(12) . . ?
Cl6B C114 Cl6C 107.2(11) . . ?
Cl6A C114 Cl6C 108.5(12) . . ?
Cl6B C114 H114 111.6 . . ?
Cl6A C114 H114 111.6 . . ?
Cl6C C114 H114 111.6 . . ?
Cl2B C110 Cl2C 107.1(10) . . ?
Cl2B C110 Cl2A 107.8(10) . . ?
Cl2C C110 Cl2A 108.0(10) . . ?
Cl2B C110 H110 111.3 . . ?
Cl2C C110 H110 111.3 . . ?
Cl2A C110 H110 111.3 . . ?
Cl3B C111 Cl3C 107.4(10) . . ?
Cl3B C111 Cl3A 101.7(10) . . ?
Cl3C C111 Cl3A 105.0(11) . . ?
Cl3B C111 H111 113.9 . . ?
Cl3C C111 H111 113.9 . . ?
Cl3A C111 H111 113.9 . . ?
Cl4B C112 Cl4A 109.6(11) . . ?
Cl4B C112 Cl4C 104.0(10) . . ?
Cl4A C112 Cl4C 107.1(11) . . ?
Cl4B C112 H112 111.9 . . ?
Cl4A C112 H112 111.9 . . ?
Cl4C C112 H112 111.9 . . ?
Cl5C C113 Cl5B 106.6(9) . . ?
Cl5C C113 Cl5A 108.9(9) . . ?
Cl5B C113 Cl5A 105.1(9) . . ?
Cl5C C113 H113 112.0 . . ?
Cl5B C113 H113 112.0 . . ?
Cl5A C113 H113 112.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.379(4) . ?
C1 C6 1.419(4) . ?
C1 C9 1.469(4) . ?
C2 C3 1.393(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.449(4) . ?
C7 C8 1.389(4) . ?
C7 C28 1.486(4) . ?
C8 C10 1.415(4) . ?
C8 C9 1.462(4) . ?
C9 C13 1.371(4) . ?
C10 C11 1.367(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.406(4) . ?
C11 H11 0.9500 . ?
C12 C14 1.409(4) . ?
C12 C13 1.455(4) . ?
C13 C16 1.484(4) . ?
C14 C15 1.416(4) . ?
C14 C37 1.478(4) . ?
C15 C17 1.409(4) . ?
C15 C16 1.452(4) . ?
C16 C20 1.382(4) . ?
C17 C18 1.364(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.407(5) . ?
C18 H18 0.9500 . ?
C19 C21 1.395(5) . ?
C19 C20 1.466(4) . ?
C20 C23 1.465(5) . ?
C21 C22 1.441(5) . ?
C21 C46B 1.495(10) . ?
C21 C46 1.497(4) . ?
C22 C24 1.387(5) . ?
C22 C23 1.423(4) . ?
C23 C27 1.386(4) . ?
C24 C25 1.385(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.390(5) . ?
C28 C33 1.400(5) . ?
C29 C30 1.384(5) . ?
C29 C34 1.503(5) . ?
C30 C31 1.364(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(6) . ?
C31 C35 1.518(5) . ?
C32 C33 1.393(5) . ?
C32 H32 0.9500 . ?
C33 C36 1.517(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.394(4) . ?
C37 C38 1.394(4) . ?
C38 C39 1.396(5) . ?
C38 C43 1.517(5) . ?
C39 C40 1.368(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.377(5) . ?
C40 C44 1.508(5) . ?
C41 C42 1.384(5) . ?
C41 H41 0.9500 . ?
C42 C45 1.514(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C47 C48 1.3900 . ?
C47 C52 1.510(6) . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 C53 1.529(5) . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C54 1.487(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C46B C47B 1.3900 . ?
C46B C51B 1.3900 . ?
C47B C48B 1.3900 . ?
C47B C52B 1.512(10) . ?
C48B C49B 1.3900 . ?
C48B H48B 0.9500 . ?
C49B C50B 1.3900 . ?
C49B C53B 1.534(10) . ?
C50B C51B 1.3900 . ?
C50B H50B 0.9500 . ?
C51B C54B 1.486(10) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55 C56 1.384(4) . ?
C55 C60 1.418(4) . ?
C55 C63 1.467(4) . ?
C56 C57 1.389(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.387(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.376(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.392(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.448(4) . ?
C61 C62 1.392(4) . ?
C61 C82 1.479(12) . ?
C61 C82B 1.496(8) . ?
C62 C64 1.413(4) . ?
C62 C63 1.464(4) . ?
C63 C67 1.376(4) . ?
C64 C65 1.368(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.407(4) . ?
C65 H65 0.9500 . ?
C66 C68 1.409(4) . ?
C66 C67 1.457(4) . ?
C67 C70 1.480(4) . ?
C68 C69 1.406(4) . ?
C68 C91 1.483(4) . ?
C69 C71 1.410(4) . ?
C69 C70 1.454(4) . ?
C70 C74 1.379(4) . ?
C71 C72 1.368(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.414(5) . ?
C72 H72 0.9500 . ?
C73 C75 1.396(5) . ?
C73 C74 1.454(4) . ?
C74 C77 1.458(4) . ?
C75 C76 1.448(5) . ?
C75 C100 1.483(5) . ?
C75 C300 1.512(12) . ?
C76 C78 1.389(5) . ?
C76 C77 1.418(4) . ?
C77 C81 1.385(4) . ?
C78 C79 1.375(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.389(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.377(5) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C83 1.3900 . ?
C82 C87 1.3900 . ?
C83 C84 1.3900 . ?
C83 C88 1.524(7) . ?
C84 C85 1.3900 . ?
C84 H84 0.9500 . ?
C85 C86 1.3900 . ?
C85 C89 1.527(7) . ?
C86 C87 1.3900 . ?
C86 H86 0.9500 . ?
C87 C90 1.515(8) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C82B C83B 1.3900 . ?
C82B C87B 1.3900 . ?
C83B C84B 1.3900 . ?
C83B C88B 1.524(6) . ?
C84B C85B 1.3900 . ?
C84B H84B 0.9500 . ?
C85B C86B 1.3900 . ?
C85B C89B 1.526(6) . ?
C86B C87B 1.3900 . ?
C86B H86B 0.9500 . ?
C87B C90B 1.514(7) . ?
C88B H88D 0.9800 . ?
C88B H88E 0.9800 . ?
C88B H88F 0.9800 . ?
C89B H89D 0.9800 . ?
C89B H89E 0.9800 . ?
C89B H89F 0.9800 . ?
C90B H90D 0.9800 . ?
C90B H90E 0.9800 . ?
C90B H90F 0.9800 . ?
C91 C96 1.398(4) . ?
C91 C92 1.407(4) . ?
C92 C93 1.392(5) . ?
C92 C97 1.499(5) . ?
C93 C94 1.374(5) . ?
C93 H93 0.9500 . ?
C94 C95 1.382(5) . ?
C94 C98 1.502(5) . ?
C95 C96 1.383(5) . ?
C95 H95 0.9500 . ?
C96 C99 1.509(4) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 C105 1.396(5) . ?
C100 C101 1.404(6) . ?
C101 C102 1.389(5) . ?
C101 C106 1.520(6) . ?
C102 C103 1.390(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.382(6) . ?
C103 C107 1.520(6) . ?
C104 C105 1.395(5) . ?
C104 H104 0.9500 . ?
C105 C108 1.501(6) . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C300 C301 1.3900 . ?
C300 C305 1.3900 . ?
C301 C302 1.3900 . ?
C301 C306 1.522(11) . ?
C302 C303 1.3900 . ?
C302 H302 0.9500 . ?
C303 C304 1.3900 . ?
C303 C307 1.523(10) . ?
C304 C305 1.3900 . ?
C304 H304 0.9500 . ?
C305 C308 1.502(11) . ?
C306 H30A 0.9800 . ?
C306 H30B 0.9800 . ?
C306 H30C 0.9800 . ?
C307 H30D 0.9800 . ?
C307 H30E 0.9800 . ?
C307 H30F 0.9800 . ?
C308 H30G 0.9800 . ?
C308 H30H 0.9800 . ?
C308 H30I 0.9800 . ?
C109 Cl1B 1.736(12) . ?
C109 Cl1A 1.739(12) . ?
C109 Cl1C 1.749(11) . ?
C109 H109 1.0000 . ?
C114 Cl6B 1.756(14) . ?
C114 Cl6A 1.760(14) . ?
C114 Cl6C 1.762(13) . ?
C114 H114 1.0000 . ?
C110 Cl2B 1.767(13) . ?
C110 Cl2C 1.772(13) . ?
C110 Cl2A 1.777(13) . ?
C110 H110 1.0000 . ?
C111 Cl3B 1.759(13) . ?
C111 Cl3C 1.765(13) . ?
C111 Cl3A 1.769(13) . ?
C111 H111 1.0000 . ?
C112 Cl4B 1.764(13) . ?
C112 Cl4A 1.768(14) . ?
C112 Cl4C 1.769(13) . ?
C112 H112 1.0000 . ?
C113 Cl5C 1.756(12) . ?
C113 Cl5B 1.763(13) . ?
C113 Cl5A 1.770(13) . ?
C113 H113 1.0000 . ?
