#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/52/7105210.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_7105210
loop_
_publ_author_name
'Peng, Yang'
'Wang, Xinping'
'Fettinger, James C'
'Power, Philip P'
_publ_section_title
;
 Reversible complexation of isocyanides by the distannyne Ar'SnSnAr'
 (Ar' = C(6)H(3)-2,6(C(6)H(3)-2,6-(i)Pr(2))(2)).
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              943
_journal_page_last               945
_journal_paper_doi               10.1039/b919828h
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         '(C70 H92 N2 Sn2), 2.5(C7 H8)'
_chemical_formula_sum            'C87.5 H112 N2 Sn2'
_chemical_formula_weight         1429.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.081(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.763(4)
_cell_length_b                   16.802(4)
_cell_length_c                   25.620(5)
_cell_measurement_reflns_used    3475
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.68
_cell_volume                     7827(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13935
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.9381
_exptl_absorpt_correction_T_min  0.9178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V2008/3 (Sheldrick, 2008)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3004
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     834
_refine_ls_number_reflns         13935
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0461P)²+25.4337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                11398
_reflns_number_total             13935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919828h.txt
_cod_data_source_block           tw441
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C87.50 H112 N2 Sn2'
_cod_database_code               7105210
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.269475(14) 0.284013(17) 0.153057(11) 0.01436(8) Uani 1 1 d . . .
Sn2 Sn 0.136716(14) 0.186525(16) 0.122879(11) 0.01325(8) Uani 1 1 d . . .
C1 C 0.3697(2) 0.2065(2) 0.18220(16) 0.0143(8) Uani 1 1 d . . .
C2 C 0.3781(2) 0.1592(2) 0.13908(16) 0.0131(8) Uani 1 1 d . . .
C3 C 0.4444(2) 0.1208(3) 0.14800(17) 0.0167(9) Uani 1 1 d . . .
H3 H 0.4483 0.0892 0.1186 0.020 Uiso 1 1 calc R . .
C4 C 0.5046(2) 0.1281(3) 0.19918(17) 0.0180(9) Uani 1 1 d . . .
H4 H 0.5493 0.1011 0.2051 0.022 Uiso 1 1 calc R . .
C5 C 0.4986(2) 0.1753(2) 0.24138(17) 0.0167(9) Uani 1 1 d . . .
H5 H 0.5396 0.1806 0.2765 0.020 Uiso 1 1 calc R . .
C6 C 0.4330(2) 0.2155(2) 0.23315(16) 0.0133(8) Uani 1 1 d . . .
C7 C 0.3180(2) 0.1547(2) 0.08107(16) 0.0140(8) Uani 1 1 d . . .
C8 C 0.2725(2) 0.0867(3) 0.06395(17) 0.0177(9) Uani 1 1 d . . .
C9 C 0.2182(2) 0.0845(3) 0.00847(17) 0.0216(10) Uani 1 1 d . . .
H9 H 0.1867 0.0395 -0.0034 0.026 Uiso 1 1 calc R . .
C10 C 0.2097(2) 0.1461(3) -0.02908(17) 0.0237(10) Uani 1 1 d . . .
H10 H 0.1725 0.1434 -0.0663 0.028 Uiso 1 1 calc R . .
C11 C 0.2555(2) 0.2120(3) -0.01262(18) 0.0227(10) Uani 1 1 d . . .
H11 H 0.2493 0.2540 -0.0389 0.027 Uiso 1 1 calc R . .
C12 C 0.3105(2) 0.2178(3) 0.04176(17) 0.0165(9) Uani 1 1 d . . .
C13 C 0.2829(2) 0.0151(3) 0.10274(18) 0.0223(10) Uani 1 1 d . . .
H13 H 0.3097 0.0333 0.1428 0.027 Uiso 1 1 calc R . .
C14 C 0.2108(3) -0.0241(3) 0.0984(2) 0.0281(11) Uani 1 1 d . . .
H14A H 0.1783 0.0163 0.1038 0.042 Uiso 1 1 calc R . .
H14B H 0.2213 -0.0651 0.1277 0.042 Uiso 1 1 calc R . .
H14C H 0.1866 -0.0485 0.0609 0.042 Uiso 1 1 calc R . .
C15 C 0.3296(3) -0.0489(3) 0.0901(2) 0.0326(12) Uani 1 1 d . . .
H15A H 0.3371 -0.0936 0.1163 0.049 Uiso 1 1 calc R . .
H15B H 0.3774 -0.0263 0.0948 0.049 Uiso 1 1 calc R . .
H15C H 0.3043 -0.0677 0.0510 0.049 Uiso 1 1 calc R . .
C16 C 0.3634(2) 0.2880(3) 0.05760(19) 0.0198(9) Uani 1 1 d . . .
H16 H 0.3813 0.2956 0.0996 0.024 Uiso 1 1 calc R . .
C17 C 0.3278(3) 0.3667(3) 0.0293(2) 0.0282(11) Uani 1 1 d . . .
H17A H 0.3141 0.3629 -0.0118 0.042 Uiso 1 1 calc R . .
H17B H 0.3630 0.4104 0.0446 0.042 Uiso 1 1 calc R . .
H17C H 0.2838 0.3769 0.0370 0.042 Uiso 1 1 calc R . .
C18 C 0.4305(3) 0.2700(3) 0.0437(2) 0.0301(11) Uani 1 1 d . . .
H18A H 0.4577 0.2249 0.0667 0.045 Uiso 1 1 calc R . .
H18B H 0.4626 0.3169 0.0522 0.045 Uiso 1 1 calc R . .
H18C H 0.4143 0.2567 0.0034 0.045 Uiso 1 1 calc R . .
C19 C 0.4391(2) 0.2739(2) 0.27971(16) 0.0142(8) Uani 1 1 d . . .
C20 C 0.4642(2) 0.3514(3) 0.27632(17) 0.0171(9) Uani 1 1 d . . .
C21 C 0.4783(2) 0.4024(3) 0.32230(18) 0.0206(9) Uani 1 1 d . . .
H21 H 0.4948 0.4550 0.3204 0.025 Uiso 1 1 calc R . .
C22 C 0.4688(2) 0.3779(3) 0.37102(17) 0.0215(10) Uani 1 1 d . . .
H22 H 0.4796 0.4130 0.4023 0.026 Uiso 1 1 calc R . .
C23 C 0.4435(2) 0.3014(3) 0.37325(17) 0.0208(10) Uani 1 1 d . . .
H23 H 0.4368 0.2846 0.4063 0.025 Uiso 1 1 calc R . .
C24 C 0.4279(2) 0.2488(3) 0.32809(17) 0.0174(9) Uani 1 1 d . . .
C25 C 0.4774(2) 0.3811(3) 0.22513(18) 0.0200(9) Uani 1 1 d . . .
H25 H 0.4668 0.3364 0.1973 0.024 Uiso 1 1 calc R . .
C26 C 0.4265(2) 0.4511(3) 0.19545(19) 0.0244(10) Uani 1 1 d . . .
H26A H 0.3752 0.4355 0.1855 0.037 Uiso 1 1 calc R . .
H26B H 0.4338 0.4654 0.1609 0.037 Uiso 1 1 calc R . .
H26C H 0.4382 0.4970 0.2211 0.037 Uiso 1 1 calc R . .
C27 C 0.5580(2) 0.4065(3) 0.2415(2) 0.0301(11) Uani 1 1 d . . .
H27A H 0.5696 0.4509 0.2684 0.045 Uiso 1 1 calc R . .
H27B H 0.5653 0.4232 0.2074 0.045 Uiso 1 1 calc R . .
H27C H 0.5905 0.3615 0.2591 0.045 Uiso 1 1 calc R . .
C28 C 0.3994(2) 0.1658(3) 0.33157(18) 0.0222(10) Uani 1 1 d . . .
H28 H 0.3745 0.1454 0.2919 0.027 Uiso 1 1 calc R . .
C29 C 0.3434(4) 0.1658(4) 0.3583(3) 0.0578(19) Uani 1 1 d . . .
H29A H 0.3655 0.1886 0.3965 0.087 Uiso 1 1 calc R . .
H29B H 0.3277 0.1110 0.3607 0.087 Uiso 1 1 calc R . .
H29C H 0.3007 0.1977 0.3351 0.087 Uiso 1 1 calc R . .
C30 C 0.4611(3) 0.1081(3) 0.3638(3) 0.0487(16) Uani 1 1 d . . .
H30A H 0.4954 0.1043 0.3448 0.073 Uiso 1 1 calc R . .
H30B H 0.4402 0.0555 0.3648 0.073 Uiso 1 1 calc R . .
H30C H 0.4874 0.1274 0.4027 0.073 Uiso 1 1 calc R . .
C31 C 0.0511(2) 0.2711(2) 0.12699(16) 0.0124(8) Uani 1 1 d . . .
C32 C 0.0294(2) 0.3331(2) 0.08624(16) 0.0145(8) Uani 1 1 d . . .
C33 C -0.0313(2) 0.3815(3) 0.07956(17) 0.0191(9) Uani 1 1 d . . .
H33 H -0.0454 0.4223 0.0516 0.023 Uiso 1 1 calc R . .
C34 C -0.0712(2) 0.3708(3) 0.11316(18) 0.0220(10) Uani 1 1 d . . .
H34 H -0.1107 0.4055 0.1096 0.026 Uiso 1 1 calc R . .
C35 C -0.0529(2) 0.3091(3) 0.15185(18) 0.0201(9) Uani 1 1 d . . .
H35 H -0.0800 0.3014 0.1749 0.024 Uiso 1 1 calc R . .
C36 C 0.0058(2) 0.2573(2) 0.15742(16) 0.0142(8) Uani 1 1 d . . .
C37 C 0.0641(2) 0.3493(2) 0.04424(16) 0.0149(8) Uani 1 1 d . . .
C38 C 0.1115(2) 0.4146(3) 0.05101(16) 0.0163(9) Uani 1 1 d . . .
C39 C 0.1353(2) 0.4322(3) 0.00786(18) 0.0199(9) Uani 1 1 d . . .
H39 H 0.1660 0.4772 0.0115 0.024 Uiso 1 1 calc R . .
C40 C 0.1150(2) 0.3854(3) -0.04025(18) 0.0212(9) Uani 1 1 d . . .
H40 H 0.1321 0.3981 -0.0691 0.025 Uiso 1 1 calc R . .
C41 C 0.0699(2) 0.3200(3) -0.04650(18) 0.0207(9) Uani 1 1 d . . .
H41 H 0.0568 0.2878 -0.0795 0.025 Uiso 1 1 calc R . .
C42 C 0.0431(2) 0.3006(2) -0.00475(17) 0.0163(9) Uani 1 1 d . . .
C43 C 0.1347(2) 0.4678(3) 0.10320(17) 0.0220(10) Uani 1 1 d . . .
H43 H 0.1371 0.4338 0.1359 0.026 Uiso 1 1 calc R . .
C44 C 0.2108(2) 0.5058(3) 0.1188(2) 0.0294(11) Uani 1 1 d . . .
H44A H 0.2082 0.5462 0.0905 0.044 Uiso 1 1 calc R . .
H44B H 0.2464 0.4646 0.1195 0.044 Uiso 1 1 calc R . .
H44C H 0.2265 0.5307 0.1563 0.044 Uiso 1 1 calc R . .
C45 C 0.0800(3) 0.5353(3) 0.0976(2) 0.0315(12) Uani 1 1 d . . .
H45A H 0.0741 0.5679 0.0644 0.047 Uiso 1 1 calc R . .
H45B H 0.0985 0.5685 0.1318 0.047 Uiso 1 1 calc R . .
H45C H 0.0323 0.5126 0.0931 0.047 Uiso 1 1 calc R . .
C46 C -0.0112(2) 0.2319(3) -0.01532(17) 0.0191(9) Uani 1 1 d . . .
H46 H -0.0103 0.2156 0.0225 0.023 Uiso 1 1 calc R . .
C47 C 0.0092(3) 0.1583(3) -0.0413(2) 0.0272(10) Uani 1 1 d . . .
H47A H -0.0249 0.1149 -0.0435 0.041 Uiso 1 1 calc R . .
H47B H 0.0595 0.1418 -0.0176 0.041 Uiso 1 1 calc R . .
H47C H 0.0061 0.1710 -0.0795 0.041 Uiso 1 1 calc R . .
C48 C -0.0897(2) 0.2577(3) -0.0515(2) 0.0308(11) Uani 1 1 d . . .
H48A H -0.0925 0.2757 -0.0887 0.046 Uiso 1 1 calc R . .
H48B H -0.1040 0.3014 -0.0325 0.046 Uiso 1 1 calc R . .
H48C H -0.1232 0.2127 -0.0565 0.046 Uiso 1 1 calc R . .
C49 C 0.0090(2) 0.1840(2) 0.19204(17) 0.0145(8) Uani 1 1 d . . .
C50 C -0.0272(2) 0.1144(3) 0.16403(17) 0.0158(9) Uani 1 1 d . . .
C51 C -0.0340(2) 0.0500(3) 0.19588(18) 0.0206(9) Uani 1 1 d . . .
H51 H -0.0578 0.0028 0.1771 0.025 Uiso 1 1 calc R . .
C52 C -0.0067(2) 0.0537(3) 0.25447(19) 0.0227(10) Uani 1 1 d . . .
H52 H -0.0134 0.0101 0.2756 0.027 Uiso 1 1 calc R . .
C53 C 0.0302(2) 0.1211(3) 0.28212(17) 0.0193(9) Uani 1 1 d . . .
H53 H 0.0493 0.1231 0.3224 0.023 Uiso 1 1 calc R . .
C54 C 0.0401(2) 0.1862(3) 0.25199(17) 0.0154(9) Uani 1 1 d . . .
C55 C -0.0623(2) 0.1094(3) 0.09906(17) 0.0204(9) Uani 1 1 d . . .
H55 H -0.0431 0.1550 0.0838 0.024 Uiso 1 1 calc R . .
C56 C -0.0411(2) 0.0323(3) 0.0770(2) 0.0283(11) Uani 1 1 d . . .
H56A H 0.0125 0.0265 0.0933 0.043 Uiso 1 1 calc R . .
H56B H -0.0589 0.0344 0.0356 0.043 Uiso 1 1 calc R . .
H56C H -0.0634 -0.0133 0.0882 0.043 Uiso 1 1 calc R . .
C57 C -0.1456(2) 0.1185(3) 0.0774(2) 0.0323(12) Uani 1 1 d . . .
H57A H -0.1659 0.0749 0.0922 0.048 Uiso 1 1 calc R . .
H57B H -0.1668 0.1170 0.0359 0.048 Uiso 1 1 calc R . .
H57C H -0.1575 0.1695 0.0904 0.048 Uiso 1 1 calc R . .
C58 C 0.0844(2) 0.2574(3) 0.28367(17) 0.0219(10) Uani 1 1 d . . .
H58 H 0.1006 0.2876 0.2569 0.026 Uiso 1 1 calc R . .
C59 C 0.1537(3) 0.2309(3) 0.3341(2) 0.0315(12) Uani 1 1 d . . .
H59A H 0.1400 0.2122 0.3648 0.047 Uiso 1 1 calc R . .
H59B H 0.1877 0.2758 0.3474 0.047 Uiso 1 1 calc R . .
H59C H 0.1776 0.1875 0.3221 0.047 Uiso 1 1 calc R . .
C60 C 0.0385(3) 0.3137(3) 0.3035(2) 0.0377(13) Uani 1 1 d . . .
H60A H 0.0007 0.3391 0.2705 0.057 Uiso 1 1 calc R . .
H60B H 0.0705 0.3547 0.3282 0.057 Uiso 1 1 calc R . .
H60C H 0.0150 0.2835 0.3245 0.057 Uiso 1 1 calc R . .
C61 C 0.2771(2) 0.3338(3) 0.23856(18) 0.0205(10) Uani 1 1 d . . .
N61 N 0.27081(19) 0.3823(2) 0.26859(15) 0.0204(8) Uani 1 1 d . . .
C62 C 0.2591(2) 0.4512(3) 0.29904(18) 0.0217(10) Uani 1 1 d . . .
C63 C 0.2753(3) 0.4267(3) 0.3599(2) 0.0371(13) Uani 1 1 d . . .
H63A H 0.2444 0.3811 0.3599 0.056 Uiso 1 1 calc R . .
H63B H 0.2646 0.4713 0.3801 0.056 Uiso 1 1 calc R . .
H63C H 0.3272 0.4119 0.3788 0.056 Uiso 1 1 calc R . .
C64 C 0.3108(2) 0.5171(3) 0.2968(2) 0.0250(10) Uani 1 1 d . . .
H64A H 0.3619 0.5006 0.3179 0.037 Uiso 1 1 calc R . .
H64B H 0.3009 0.5656 0.3139 0.037 Uiso 1 1 calc R . .
H64C H 0.3029 0.5277 0.2573 0.037 Uiso 1 1 calc R . .
C65 C 0.1783(2) 0.4758(3) 0.2677(2) 0.0336(12) Uani 1 1 d . . .
H65A H 0.1697 0.4912 0.2287 0.050 Uiso 1 1 calc R . .
H65B H 0.1674 0.5210 0.2874 0.050 Uiso 1 1 calc R . .
H65C H 0.1463 0.4310 0.2671 0.050 Uiso 1 1 calc R . .
C66 C 0.1624(2) 0.1161(3) 0.20586(18) 0.0215(10) Uani 1 1 d . . .
N66 N 0.17945(19) 0.0603(2) 0.23449(15) 0.0214(8) Uani 1 1 d . . .
C67 C 0.1965(2) -0.0197(3) 0.26000(19) 0.0234(10) Uani 1 1 d . . .
C68 C 0.1400(3) -0.0768(3) 0.2195(2) 0.0351(12) Uani 1 1 d . . .
H68A H 0.0906 -0.0618 0.2164 0.053 Uiso 1 1 calc R . .
H68B H 0.1508 -0.1312 0.2343 0.053 Uiso 1 1 calc R . .
H68C H 0.1422 -0.0741 0.1820 0.053 Uiso 1 1 calc R . .
C69 C 0.2746(2) -0.0391(3) 0.2658(2) 0.0293(11) Uani 1 1 d . . .
H69A H 0.2765 -0.0396 0.2281 0.044 Uiso 1 1 calc R . .
H69B H 0.2889 -0.0915 0.2835 0.044 Uiso 1 1 calc R . .
H69C H 0.3086 0.0013 0.2894 0.044 Uiso 1 1 calc R . .
C70 C 0.1914(3) -0.0175(3) 0.3181(2) 0.0332(12) Uani 1 1 d . . .
H70A H 0.2242 0.0239 0.3415 0.050 Uiso 1 1 calc R . .
H70B H 0.2061 -0.0693 0.3367 0.050 Uiso 1 1 calc R . .
H70C H 0.1407 -0.0058 0.3131 0.050 Uiso 1 1 calc R . .
C71 C 0.3561(3) 0.6213(3) 0.9788(2) 0.0394(13) Uani 1 1 d . . .
C72 C 0.2869(3) 0.6048(4) 0.9784(2) 0.0442(14) Uani 1 1 d . . .
H72 H 0.2623 0.5572 0.9612 0.053 Uiso 1 1 calc R . .
C73 C 0.2537(3) 0.6570(4) 1.0029(2) 0.0468(15) Uani 1 1 d . . .
H73 H 0.2063 0.6451 1.0020 0.056 Uiso 1 1 calc R . .
C74 C 0.2886(3) 0.7257(4) 1.0284(3) 0.0541(17) Uani 1 1 d . . .
H74 H 0.2654 0.7617 1.0448 0.065 Uiso 1 1 calc R . .
C75 C 0.3579(4) 0.7418(4) 1.0299(3) 0.067(2) Uani 1 1 d . . .
H75 H 0.3833 0.7883 1.0486 0.081 Uiso 1 1 calc R . .
C76 C 0.3904(3) 0.6909(4) 1.0044(3) 0.0547(17) Uani 1 1 d . . .
H76 H 0.4372 0.7038 1.0045 0.066 Uiso 1 1 calc R . .
C77 C 0.3921(4) 0.5650(4) 0.9516(3) 0.0572(17) Uani 1 1 d . . .
H77A H 0.3601 0.5188 0.9364 0.086 Uiso 0.50 1 calc PR . .
H77B H 0.4394 0.5472 0.9801 0.086 Uiso 0.50 1 calc PR . .
H77C H 0.4001 0.5923 0.9208 0.086 Uiso 0.50 1 calc PR . .
H77D H 0.4396 0.5867 0.9551 0.086 Uiso 0.50 1 calc PR . .
H77E H 0.3603 0.5583 0.9114 0.086 Uiso 0.50 1 calc PR . .
H77F H 0.3996 0.5132 0.9707 0.086 Uiso 0.50 1 calc PR . .
C81 C 0.2704(2) 0.7794(3) 0.74263(16) 0.0219(16) Uani 0.70 1 d PG A 1
C82 C 0.2026(2) 0.7968(3) 0.7445(2) 0.0324(18) Uani 0.70 1 d PG A 1
H82 H 0.1620 0.8103 0.7107 0.039 Uiso 0.70 1 calc PR A 1
C83 C 0.1943(2) 0.7943(4) 0.7959(3) 0.043(3) Uani 0.70 1 d PG A 1
H83 H 0.1480 0.8062 0.7972 0.051 Uiso 0.70 1 calc PR A 1
C84 C 0.2538(3) 0.7745(4) 0.8454(2) 0.040(2) Uani 0.70 1 d PG A 1
H84 H 0.2481 0.7728 0.8806 0.049 Uiso 0.70 1 calc PR A 1
C85 C 0.3215(3) 0.7571(3) 0.84353(16) 0.0340(17) Uani 0.70 1 d PG A 1
H85 H 0.3622 0.7435 0.8774 0.041 Uiso 0.70 1 calc PR A 1
C86 C 0.3298(2) 0.7595(3) 0.79213(19) 0.0251(15) Uani 0.70 1 d PG A 1
H86 H 0.3761 0.7476 0.7908 0.030 Uiso 0.70 1 calc PR A 1
C87 C 0.2793(4) 0.7804(5) 0.6857(3) 0.0366(18) Uani 0.70 1 d P A 1
H87A H 0.2322 0.7943 0.6552 0.055 Uiso 0.35 1 calc PR A 1
H87B H 0.2947 0.7276 0.6783 0.055 Uiso 0.35 1 calc PR A 1
H87C H 0.3165 0.8198 0.6872 0.055 Uiso 0.35 1 calc PR A 1
H87D H 0.3301 0.7669 0.6919 0.055 Uiso 0.35 1 calc PR A 1
H87E H 0.2676 0.8336 0.6688 0.055 Uiso 0.35 1 calc PR A 1
H87F H 0.2458 0.7413 0.6599 0.055 Uiso 0.35 1 calc PR A 1
C81B C 0.3030(6) 0.7622(9) 0.8124(5) 0.037(5) Uiso 0.30 1 d PGD B 2
C82B C 0.2960(7) 0.7689(8) 0.7564(6) 0.0219(16) Uani 0.30 1 d PGD B 2
H82B H 0.3372 0.7591 0.7470 0.026 Uiso 0.30 1 calc PR B 2
C83B C 0.2288(8) 0.7900(8) 0.7143(5) 0.041(5) Uiso 0.30 1 d PG B 2
H83B H 0.2241 0.7947 0.6760 0.049 Uiso 0.30 1 calc PR B 2
C84B C 0.1686(6) 0.8044(10) 0.7281(6) 0.041(5) Uiso 0.30 1 d PG B 2
H84B H 0.1226 0.8188 0.6992 0.049 Uiso 0.30 1 calc PR B 2
C85B C 0.1755(7) 0.7976(13) 0.7840(6) 0.044(6) Uiso 0.30 1 d PG B 2
H85B H 0.1343 0.8074 0.7934 0.053 Uiso 0.30 1 calc PR B 2
C86B C 0.2427(8) 0.7765(12) 0.8262(5) 0.043(6) Uiso 0.30 1 d PGD B 2
H86B H 0.2475 0.7719 0.8644 0.052 Uiso 0.30 1 calc PR B 2
C87B C 0.3765(10) 0.7404(14) 0.8582(8) 0.060(6) Uiso 0.30 1 d PD B 2
H87G H 0.3717 0.7376 0.8949 0.089 Uiso 0.15 1 calc PR B 2
H87H H 0.4129 0.7810 0.8600 0.089 Uiso 0.15 1 calc PR B 2
H87I H 0.3923 0.6886 0.8496 0.089 Uiso 0.15 1 calc PR B 2
H87J H 0.4129 0.7339 0.8414 0.089 Uiso 0.15 1 calc PR B 2
H87K H 0.3717 0.6905 0.8763 0.089 Uiso 0.15 1 calc PR B 2
H87L H 0.3923 0.7829 0.8867 0.089 Uiso 0.15 1 calc PR B 2
C91 C 0.5579(2) 0.0264(4) 0.0165(3) 0.030(2) Uiso 0.50 1 d PGD C -1
C92 C 0.5000(3) 0.0696(3) 0.0202(3) 0.027(2) Uiso 0.50 1 d PGD C -1
H92 H 0.5084 0.1216 0.0360 0.033 Uiso 0.50 1 calc PR C -1
C93 C 0.4299(3) 0.0367(4) 0.0009(3) 0.032(2) Uiso 0.50 1 d PG C -1
H93 H 0.3903 0.0663 0.0034 0.038 Uiso 0.50 1 calc PR C -1
C94 C 0.4177(2) -0.0394(4) -0.0222(3) 0.023(2) Uiso 0.50 1 d PG C -1
H94 H 0.3698 -0.0618 -0.0355 0.028 Uiso 0.50 1 calc PR C -1
C95 C 0.4756(3) -0.0826(3) -0.0260(3) 0.028(2) Uiso 0.50 1 d PG C -1
H95A H 0.4673 -0.1346 -0.0418 0.033 Uiso 0.50 1 calc PR C -1
C96 C 0.5457(3) -0.0497(3) -0.0066(3) 0.0164(18) Uiso 0.50 1 d PGD C -1
H96 H 0.5853 -0.0793 -0.0092 0.020 Uiso 0.50 1 calc PR C -1
C97 C 0.6346(6) 0.0670(7) 0.0361(6) 0.056(3) Uiso 0.50 1 d PD C -1
H97A H 0.6311 0.1147 0.0132 0.084 Uiso 0.50 1 calc PR C -1
H97B H 0.6700 0.0298 0.0313 0.084 Uiso 0.50 1 calc PR C -1
H97C H 0.6511 0.0820 0.0762 0.084 Uiso 0.50 1 calc PR C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
C1 Sn1 C61 100.07(14) . . ?
C1 Sn1 Sn2 110.29(10) . . ?
C61 Sn1 Sn2 99.96(11) . . ?
C31 Sn2 C66 100.29(15) . . ?
C31 Sn2 Sn1 104.35(10) . . ?
C66 Sn2 Sn1 101.13(10) . . ?
C6 C1 C2 116.4(4) . . ?
C6 C1 Sn1 126.2(3) . . ?
C2 C1 Sn1 115.1(3) . . ?
C3 C2 C1 121.2(4) . . ?
C3 C2 C7 117.9(4) . . ?
C1 C2 C7 120.6(3) . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 121.2(4) . . ?
C5 C6 C19 114.3(3) . . ?
C1 C6 C19 124.3(3) . . ?
C8 C7 C12 120.2(4) . . ?
C8 C7 C2 120.6(4) . . ?
C12 C7 C2 119.1(4) . . ?
C9 C8 C7 118.4(4) . . ?
C9 C8 C13 119.6(4) . . ?
C7 C8 C13 122.0(3) . . ?
C10 C9 C8 121.5(4) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 121.3(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 118.6(4) . . ?
C11 C12 C16 120.3(4) . . ?
C7 C12 C16 121.1(4) . . ?
C8 C13 C15 110.7(4) . . ?
C8 C13 C14 114.1(4) . . ?
C15 C13 C14 107.7(4) . . ?
C8 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C18 110.6(4) . . ?
C12 C16 C17 113.6(4) . . ?
C18 C16 C17 109.7(4) . . ?
C12 C16 H16 107.6 . . ?
C18 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 120.8(4) . . ?
C24 C19 C6 120.6(4) . . ?
C20 C19 C6 118.2(4) . . ?
C21 C20 C19 118.4(4) . . ?
C21 C20 C25 118.9(4) . . ?
C19 C20 C25 122.8(4) . . ?
C20 C21 C22 121.5(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 119.2(4) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 121.3(4) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C19 118.8(4) . . ?
C23 C24 C28 120.1(4) . . ?
C19 C24 C28 121.1(4) . . ?
C20 C25 C27 111.5(3) . . ?
C20 C25 C26 112.1(4) . . ?
C27 C25 C26 109.2(4) . . ?
C20 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C24 112.4(4) . . ?
C29 C28 C30 109.0(5) . . ?
C24 C28 C30 112.4(4) . . ?
C29 C28 H28 107.6 . . ?
C24 C28 H28 107.6 . . ?
C30 C28 H28 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 116.8(3) . . ?
C36 C31 Sn2 125.0(3) . . ?
C32 C31 Sn2 116.5(3) . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 C37 114.5(4) . . ?
C31 C32 C37 124.5(3) . . ?
C34 C33 C32 121.0(4) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 119.4(4) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.6(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 121.0(4) . . ?
C35 C36 C49 114.0(4) . . ?
C31 C36 C49 124.6(3) . . ?
C38 C37 C42 120.6(4) . . ?
C38 C37 C32 121.2(4) . . ?
C42 C37 C32 118.0(4) . . ?
C39 C38 C37 118.9(4) . . ?
C39 C38 C43 119.6(4) . . ?
C37 C38 C43 121.5(4) . . ?
C40 C39 C38 121.1(4) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 120.2(4) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 120.9(4) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C37 118.3(4) . . ?
C41 C42 C46 119.3(4) . . ?
C37 C42 C46 122.4(4) . . ?
C38 C43 C45 113.2(3) . . ?
C38 C43 C44 113.5(4) . . ?
C45 C43 C44 107.5(4) . . ?
C38 C43 H43 107.5 . . ?
C45 C43 H43 107.5 . . ?
C44 C43 H43 107.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 C48 111.7(4) . . ?
C42 C46 C47 113.7(4) . . ?
C48 C46 C47 110.1(4) . . ?
C42 C46 H46 107.0 . . ?
C48 C46 H46 107.0 . . ?
C47 C46 H46 107.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 119.5(4) . . ?
C50 C49 C36 118.9(3) . . ?
C54 C49 C36 121.2(4) . . ?
C51 C50 C49 119.5(4) . . ?
C51 C50 C55 119.1(4) . . ?
C49 C50 C55 121.4(4) . . ?
C52 C51 C50 121.0(4) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C51 C52 C53 119.7(4) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C52 C53 C54 121.3(4) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C53 C54 C49 119.0(4) . . ?
C53 C54 C58 119.9(4) . . ?
C49 C54 C58 121.1(4) . . ?
C57 C55 C50 110.6(3) . . ?
C57 C55 C56 111.2(4) . . ?
C50 C55 C56 111.9(4) . . ?
C57 C55 H55 107.6 . . ?
C50 C55 H55 107.6 . . ?
C56 C55 H55 107.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 C60 111.9(4) . . ?
C54 C58 C59 111.0(4) . . ?
C60 C58 C59 110.5(4) . . ?
C54 C58 H58 107.8 . . ?
C60 C58 H58 107.8 . . ?
C59 C58 H58 107.8 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N61 C61 Sn1 154.8(4) . . ?
C61 N61 C62 171.5(4) . . ?
N61 C62 C63 108.6(4) . . ?
N61 C62 C64 107.9(4) . . ?
C63 C62 C64 111.1(4) . . ?
N61 C62 C65 106.5(3) . . ?
C63 C62 C65 111.5(4) . . ?
C64 C62 C65 111.1(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N66 C66 Sn2 154.6(4) . . ?
C66 N66 C67 168.4(4) . . ?
N66 C67 C69 106.6(3) . . ?
N66 C67 C68 107.0(4) . . ?
C69 C67 C68 111.9(4) . . ?
N66 C67 C70 108.6(4) . . ?
C69 C67 C70 111.1(4) . . ?
C68 C67 C70 111.4(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C76 C71 C72 118.0(5) . . ?
C76 C71 C77 121.2(5) . . ?
C72 C71 C77 120.7(5) . . ?
C73 C72 C71 120.7(6) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C74 C73 C72 120.6(6) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C73 C74 C75 119.0(6) . . ?
C73 C74 H74 120.5 . . ?
C75 C74 H74 120.5 . . ?
C76 C75 C74 120.4(6) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C75 C76 C71 121.2(6) . . ?
C75 C76 H76 119.4 . . ?
C71 C76 H76 119.4 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C71 C77 H77D 109.5 . . ?
H77A C77 H77D 141.1 . . ?
H77B C77 H77D 56.3 . . ?
H77C C77 H77D 56.3 . . ?
C71 C77 H77E 109.5 . . ?
H77A C77 H77E 56.3 . . ?
H77B C77 H77E 141.1 . . ?
H77C C77 H77E 56.3 . . ?
H77D C77 H77E 109.5 . . ?
C71 C77 H77F 109.5 . . ?
H77A C77 H77F 56.3 . . ?
H77B C77 H77F 56.3 . . ?
H77C C77 H77F 141.1 . . ?
H77D C77 H77F 109.5 . . ?
H77E C77 H77F 109.5 . . ?
C82 C81 C86 120.0 . . ?
C82 C81 C87 120.1(4) . . ?
C86 C81 C87 119.9(4) . . ?
C81 C82 C83 120.0 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86 120.0 . . ?
C81 C86 H86 120.0 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C81 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C81 C87 H87D 109.5 . . ?
H87A C87 H87D 141.1 . . ?
H87B C87 H87D 56.3 . . ?
H87C C87 H87D 56.3 . . ?
C81 C87 H87E 109.5 . . ?
H87A C87 H87E 56.3 . . ?
H87B C87 H87E 141.1 . . ?
H87C C87 H87E 56.3 . . ?
H87D C87 H87E 109.5 . . ?
C81 C87 H87F 109.5 . . ?
H87A C87 H87F 56.3 . . ?
H87B C87 H87F 56.3 . . ?
H87C C87 H87F 141.1 . . ?
H87D C87 H87F 109.5 . . ?
H87E C87 H87F 109.5 . . ?
C82B C81B C86B 120.0 . . ?
C82B C81B C87B 119.9(7) . . ?
C86B C81B C87B 120.1(7) . . ?
C83B C82B C81B 120.0 . . ?
C83B C82B H82B 120.0 . . ?
C81B C82B H82B 120.0 . . ?
C84B C83B C82B 120.0 . . ?
C84B C83B H83B 120.0 . . ?
C82B C83B H83B 120.0 . . ?
C83B C84B C85B 120.0 . . ?
C83B C84B H84B 120.0 . . ?
C85B C84B H84B 120.0 . . ?
C86B C85B C84B 120.0 . . ?
C86B C85B H85B 120.0 . . ?
C84B C85B H85B 120.0 . . ?
C85B C86B C81B 120.0 . . ?
C85B C86B H86B 120.0 . . ?
C81B C86B H86B 120.0 . . ?
C81B C87B H87G 109.5 . . ?
C81B C87B H87H 109.5 . . ?
H87G C87B H87H 109.5 . . ?
C81B C87B H87I 109.5 . . ?
H87G C87B H87I 109.5 . . ?
H87H C87B H87I 109.5 . . ?
C81B C87B H87J 109.5 . . ?
H87G C87B H87J 141.1 . . ?
H87H C87B H87J 56.3 . . ?
H87I C87B H87J 56.3 . . ?
C81B C87B H87K 109.5 . . ?
H87G C87B H87K 56.3 . . ?
H87H C87B H87K 141.1 . . ?
H87I C87B H87K 56.3 . . ?
H87J C87B H87K 109.5 . . ?
C81B C87B H87L 109.5 . . ?
H87G C87B H87L 56.3 . . ?
H87H C87B H87L 56.3 . . ?
H87I C87B H87L 141.1 . . ?
H87J C87B H87L 109.5 . . ?
H87K C87B H87L 109.5 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 C97 118.2(5) . . ?
C96 C91 C97 121.7(5) . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C93 C94 120.0 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 H93 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95A 120.0 . . ?
C96 C95 H95A 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C91 C96 H96 120.0 . . ?
C91 C97 H97A 109.5 . . ?
C91 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C91 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C1 2.240(4) . ?
Sn1 C61 2.294(5) . ?
Sn1 Sn2 2.9282(6) . ?
Sn2 C31 2.244(4) . ?
Sn2 C66 2.309(5) . ?
C1 C6 1.418(5) . ?
C1 C2 1.423(6) . ?
C2 C3 1.395(6) . ?
C2 C7 1.497(5) . ?
C3 C4 1.389(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(6) . ?
C5 H5 0.9500 . ?
C6 C19 1.513(6) . ?
C7 C8 1.414(6) . ?
C7 C12 1.429(6) . ?
C8 C9 1.406(5) . ?
C8 C13 1.522(6) . ?
C9 C10 1.378(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(6) . ?
C11 H11 0.9500 . ?
C12 C16 1.523(6) . ?
C13 C15 1.533(6) . ?
C13 C14 1.534(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.532(6) . ?
C16 C17 1.540(6) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.407(6) . ?
C19 C20 1.408(6) . ?
C20 C21 1.393(6) . ?
C20 C25 1.519(6) . ?
C21 C22 1.395(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(6) . ?
C23 H23 0.9500 . ?
C24 C28 1.518(6) . ?
C25 C27 1.540(6) . ?
C25 C26 1.541(6) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.514(7) . ?
C28 C30 1.523(7) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.417(6) . ?
C31 C32 1.418(6) . ?
C32 C33 1.404(6) . ?
C32 C37 1.511(6) . ?
C33 C34 1.388(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.411(6) . ?
C35 H35 0.9500 . ?
C36 C49 1.506(6) . ?
C37 C38 1.409(6) . ?
C37 C42 1.417(6) . ?
C38 C39 1.392(6) . ?
C38 C43 1.522(6) . ?
C39 C40 1.383(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.405(6) . ?
C41 H41 0.9500 . ?
C42 C46 1.526(6) . ?
C43 C45 1.535(6) . ?
C43 C44 1.536(6) . ?
C43 H43 1.0000 . ?
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 C48 1.527(6) . ?
C46 C47 1.532(6) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.411(6) . ?
C49 C54 1.414(6) . ?
C50 C51 1.394(6) . ?
C50 C55 1.534(5) . ?
C51 C52 1.383(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.383(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.396(6) . ?
C53 H53 0.9500 . ?
C54 C58 1.516(6) . ?
C55 C57 1.525(6) . ?
C55 C56 1.536(6) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.528(7) . ?
C58 C59 1.534(6) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 N61 1.160(5) . ?
N61 C62 1.464(6) . ?
C62 C63 1.520(6) . ?
C62 C64 1.523(6) . ?
C62 C65 1.536(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 N66 1.157(6) . ?
N66 C67 1.474(6) . ?
C67 C69 1.527(6) . ?
C67 C68 1.529(7) . ?
C67 C70 1.531(6) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C76 1.381(8) . ?
C71 C72 1.391(8) . ?
C71 C77 1.508(8) . ?
C72 C73 1.385(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.373(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.383(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.379(9) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 H77D 0.9800 . ?
C77 H77E 0.9800 . ?
C77 H77F 0.9800 . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C81 C87 1.537(8) . ?
C82 C83 1.3900 . ?
C82 H82 0.9500 . ?
C83 C84 1.3900 . ?
C83 H83 0.9500 . ?
C84 C85 1.3900 . ?
C84 H84 0.9500 . ?
C85 C86 1.3900 . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C87 H87D 0.9800 . ?
C87 H87E 0.9800 . ?
C87 H87F 0.9800 . ?
C81B C82B 1.3900 . ?
C81B C86B 1.3900 . ?
C81B C87B 1.512(16) . ?
C82B C83B 1.3900 . ?
C82B H82B 0.9500 . ?
C83B C84B 1.3900 . ?
C83B H83B 0.9500 . ?
C84B C85B 1.3900 . ?
C84B H84B 0.9500 . ?
C85B C86B 1.3900 . ?
C85B H85B 0.9500 . ?
C86B H86B 0.9500 . ?
C87B H87G 0.9800 . ?
C87B H87H 0.9800 . ?
C87B H87I 0.9800 . ?
C87B H87J 0.9800 . ?
C87B H87K 0.9800 . ?
C87B H87L 0.9800 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C91 C97 1.555(11) . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 C95 1.3900 . ?
C94 H94 0.9500 . ?
C95 C96 1.3900 . ?
C95 H95A 0.9500 . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Sn1 Sn2 C31 159.53(15) . . . . ?
C61 Sn1 Sn2 C31 54.81(15) . . . . ?
C1 Sn1 Sn2 C66 55.75(16) . . . . ?
C61 Sn1 Sn2 C66 -48.98(16) . . . . ?
C61 Sn1 C1 C6 -24.1(4) . . . . ?
Sn2 Sn1 C1 C6 -128.7(3) . . . . ?
C61 Sn1 C1 C2 174.0(3) . . . . ?
Sn2 Sn1 C1 C2 69.4(3) . . . . ?
C6 C1 C2 C3 3.0(6) . . . . ?
Sn1 C1 C2 C3 166.7(3) . . . . ?
C6 C1 C2 C7 -171.8(4) . . . . ?
Sn1 C1 C2 C7 -8.0(5) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C7 C2 C3 C4 174.4(4) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C4 C5 C6 C1 2.6(6) . . . . ?
C4 C5 C6 C19 -171.3(4) . . . . ?
C2 C1 C6 C5 -4.0(6) . . . . ?
Sn1 C1 C6 C5 -165.7(3) . . . . ?
C2 C1 C6 C19 169.3(4) . . . . ?
Sn1 C1 C6 C19 7.6(6) . . . . ?
C3 C2 C7 C8 81.0(5) . . . . ?
C1 C2 C7 C8 -104.1(5) . . . . ?
C3 C2 C7 C12 -94.6(5) . . . . ?
C1 C2 C7 C12 80.3(5) . . . . ?
C12 C7 C8 C9 -2.6(6) . . . . ?
C2 C7 C8 C9 -178.1(4) . . . . ?
C12 C7 C8 C13 174.7(4) . . . . ?
C2 C7 C8 C13 -0.9(6) . . . . ?
C7 C8 C9 C10 1.0(6) . . . . ?
C13 C8 C9 C10 -176.3(4) . . . . ?
C8 C9 C10 C11 0.4(7) . . . . ?
C9 C10 C11 C12 -0.3(7) . . . . ?
C10 C11 C12 C7 -1.3(6) . . . . ?
C10 C11 C12 C16 175.8(4) . . . . ?
C8 C7 C12 C11 2.7(6) . . . . ?
C2 C7 C12 C11 178.3(4) . . . . ?
C8 C7 C12 C16 -174.4(4) . . . . ?
C2 C7 C12 C16 1.3(6) . . . . ?
C9 C8 C13 C15 81.3(5) . . . . ?
C7 C8 C13 C15 -96.0(5) . . . . ?
C9 C8 C13 C14 -40.4(6) . . . . ?
C7 C8 C13 C14 142.4(4) . . . . ?
C11 C12 C16 C18 -88.8(5) . . . . ?
C7 C12 C16 C18 88.3(5) . . . . ?
C11 C12 C16 C17 35.1(6) . . . . ?
C7 C12 C16 C17 -147.9(4) . . . . ?
C5 C6 C19 C24 -87.8(5) . . . . ?
C1 C6 C19 C24 98.5(5) . . . . ?
C5 C6 C19 C20 85.3(5) . . . . ?
C1 C6 C19 C20 -88.4(5) . . . . ?
C24 C19 C20 C21 0.7(6) . . . . ?
C6 C19 C20 C21 -172.4(3) . . . . ?
C24 C19 C20 C25 179.7(4) . . . . ?
C6 C19 C20 C25 6.7(5) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C25 C20 C21 C22 -178.5(4) . . . . ?
C20 C21 C22 C23 -1.1(6) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C22 C23 C24 C19 0.9(6) . . . . ?
C22 C23 C24 C28 -179.3(4) . . . . ?
C20 C19 C24 C23 -1.4(6) . . . . ?
C6 C19 C24 C23 171.4(4) . . . . ?
C20 C19 C24 C28 178.8(4) . . . . ?
C6 C19 C24 C28 -8.3(6) . . . . ?
C21 C20 C25 C27 59.0(5) . . . . ?
C19 C20 C25 C27 -120.1(4) . . . . ?
C21 C20 C25 C26 -63.8(5) . . . . ?
C19 C20 C25 C26 117.1(4) . . . . ?
C23 C24 C28 C29 41.1(6) . . . . ?
C19 C24 C28 C29 -139.1(5) . . . . ?
C23 C24 C28 C30 -82.3(5) . . . . ?
C19 C24 C28 C30 97.5(5) . . . . ?
C66 Sn2 C31 C36 -24.4(3) . . . . ?
Sn1 Sn2 C31 C36 -128.8(3) . . . . ?
C66 Sn2 C31 C32 170.8(3) . . . . ?
Sn1 Sn2 C31 C32 66.4(3) . . . . ?
C36 C31 C32 C33 4.1(6) . . . . ?
Sn2 C31 C32 C33 170.2(3) . . . . ?
C36 C31 C32 C37 -171.1(4) . . . . ?
Sn2 C31 C32 C37 -5.0(5) . . . . ?
C31 C32 C33 C34 1.0(6) . . . . ?
C37 C32 C33 C34 176.6(4) . . . . ?
C32 C33 C34 C35 -3.1(6) . . . . ?
C33 C34 C35 C36 0.1(6) . . . . ?
C34 C35 C36 C31 5.2(6) . . . . ?
C34 C35 C36 C49 -168.0(4) . . . . ?
C32 C31 C36 C35 -7.1(6) . . . . ?
Sn2 C31 C36 C35 -171.9(3) . . . . ?
C32 C31 C36 C49 165.3(4) . . . . ?
Sn2 C31 C36 C49 0.6(5) . . . . ?
C33 C32 C37 C38 78.4(5) . . . . ?
C31 C32 C37 C38 -106.1(5) . . . . ?
C33 C32 C37 C42 -96.5(5) . . . . ?
C31 C32 C37 C42 78.9(5) . . . . ?
C42 C37 C38 C39 2.2(6) . . . . ?
C32 C37 C38 C39 -172.6(4) . . . . ?
C42 C37 C38 C43 179.9(4) . . . . ?
C32 C37 C38 C43 5.0(6) . . . . ?
C37 C38 C39 C40 -2.0(6) . . . . ?
C43 C38 C39 C40 -179.7(4) . . . . ?
C38 C39 C40 C41 0.5(6) . . . . ?
C39 C40 C41 C42 0.8(6) . . . . ?
C40 C41 C42 C37 -0.6(6) . . . . ?
C40 C41 C42 C46 175.3(4) . . . . ?
C38 C37 C42 C41 -0.9(6) . . . . ?
C32 C37 C42 C41 174.1(4) . . . . ?
C38 C37 C42 C46 -176.8(4) . . . . ?
C32 C37 C42 C46 -1.7(6) . . . . ?
C39 C38 C43 C45 91.4(5) . . . . ?
C37 C38 C43 C45 -86.2(5) . . . . ?
C39 C38 C43 C44 -31.5(5) . . . . ?
C37 C38 C43 C44 150.9(4) . . . . ?
C41 C42 C46 C48 -82.1(5) . . . . ?
C37 C42 C46 C48 93.7(5) . . . . ?
C41 C42 C46 C47 43.3(5) . . . . ?
C37 C42 C46 C47 -140.9(4) . . . . ?
C35 C36 C49 C50 92.1(4) . . . . ?
C31 C36 C49 C50 -80.8(5) . . . . ?
C35 C36 C49 C54 -80.6(5) . . . . ?
C31 C36 C49 C54 106.5(5) . . . . ?
C54 C49 C50 C51 2.2(6) . . . . ?
C36 C49 C50 C51 -170.6(4) . . . . ?
C54 C49 C50 C55 179.5(4) . . . . ?
C36 C49 C50 C55 6.7(6) . . . . ?
C49 C50 C51 C52 0.9(6) . . . . ?
C55 C50 C51 C52 -176.4(4) . . . . ?
C50 C51 C52 C53 -2.4(7) . . . . ?
C51 C52 C53 C54 0.7(6) . . . . ?
C52 C53 C54 C49 2.5(6) . . . . ?
C52 C53 C54 C58 -176.7(4) . . . . ?
C50 C49 C54 C53 -3.9(6) . . . . ?
C36 C49 C54 C53 168.8(4) . . . . ?
C50 C49 C54 C58 175.3(4) . . . . ?
C36 C49 C54 C58 -12.0(6) . . . . ?
C51 C50 C55 C57 74.4(5) . . . . ?
C49 C50 C55 C57 -102.9(5) . . . . ?
C51 C50 C55 C56 -50.2(5) . . . . ?
C49 C50 C55 C56 132.5(4) . . . . ?
C53 C54 C58 C60 -81.9(5) . . . . ?
C49 C54 C58 C60 99.0(5) . . . . ?
C53 C54 C58 C59 42.1(5) . . . . ?
C49 C54 C58 C59 -137.1(4) . . . . ?
C1 Sn1 C61 N61 144.3(8) . . . . ?
Sn2 Sn1 C61 N61 -102.8(8) . . . . ?
Sn1 C61 N61 C62 -2(3) . . . . ?
C61 N61 C62 C63 177(3) . . . . ?
C61 N61 C62 C64 -62(3) . . . . ?
C61 N61 C62 C65 57(3) . . . . ?
C31 Sn2 C66 N66 148.8(8) . . . . ?
Sn1 Sn2 C66 N66 -104.2(8) . . . . ?
Sn2 C66 N66 C67 -21(3) . . . . ?
C66 N66 C67 C69 87(2) . . . . ?
C66 N66 C67 C68 -33(2) . . . . ?
C66 N66 C67 C70 -153.7(19) . . . . ?
C76 C71 C72 C73 0.3(9) . . . . ?
C77 C71 C72 C73 -179.4(6) . . . . ?
C71 C72 C73 C74 -0.5(9) . . . . ?
C72 C73 C74 C75 -0.7(10) . . . . ?
C73 C74 C75 C76 2.1(11) . . . . ?
C74 C75 C76 C71 -2.5(12) . . . . ?
C72 C71 C76 C75 1.2(10) . . . . ?
C77 C71 C76 C75 -179.1(7) . . . . ?
C86 C81 C82 C83 0.0 . . . . ?
C87 C81 C82 C83 178.8(6) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C85 C86 C81 0.0 . . . . ?
C82 C81 C86 C85 0.0 . . . . ?
C87 C81 C86 C85 -178.8(6) . . . . ?
C86B C81B C82B C83B 0.0 . . . . ?
C87B C81B C82B C83B -179.1(16) . . . . ?
C81B C82B C83B C84B 0.0 . . . . ?
C82B C83B C84B C85B 0.0 . . . . ?
C83B C84B C85B C86B 0.0 . . . . ?
C84B C85B C86B C81B 0.0 . . . . ?
C82B C81B C86B C85B 0.0 . . . . ?
C87B C81B C86B C85B 179.1(17) . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
C97 C91 C92 C93 177.3(7) . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C95 C96 C91 0.0 . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
C97 C91 C96 C95 -177.2(8) . . . . ?
