#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:25:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180138 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/35/7103557.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_7103557
loop_
_publ_author_name
'Peng, Yang'
'Brynda, Marcin'
'Ellis, Bobby D'
'Fettinger, James C'
'Rivard, Eric'
'Power, Philip P'
_publ_section_title
;
 Addition of H2 to distannynes under ambient conditions.
;
_journal_issue                   45
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6042
_journal_page_last               6044
_journal_paper_doi               10.1039/b813442a
_journal_year                    2008
_chemical_formula_moiety         0.95(C84H124Sn2),0.05(C84H124Sn2),4(C6H6)
_chemical_formula_sum            'C108 H148 Sn2'
_chemical_formula_weight         1683.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.417(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.622(2)
_cell_length_b                   17.264(2)
_cell_length_c                   31.149(4)
_cell_measurement_reflns_used    8407
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      23.32
_cell_measurement_theta_min      2.70
_cell_volume                     9459(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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    0.1009
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17228
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.9119
_exptl_absorpt_correction_T_min  0.8935
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1032
_refine_ls_number_reflns         17234
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0656P)²+5.9901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                10638
_reflns_number_total             17234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813442a.txt
_cod_data_source_block           tw51
_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 'Numerical' changed to
'numerical' 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/n'
_cod_database_code               7103557
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.31190(3) 0.75791(3) 0.110406(14) 0.02503(13) Uani 0.95 1 d PD A 1
H1 H 0.271(3) 0.721(3) 0.1497(15) 0.06(2) Uiso 0.95 1 d PD B 1
H2 H 0.305(4) 0.8474(12) 0.105(2) 0.05(2) Uiso 0.95 1 d PD C 1
Sn2 Sn 0.47586(3) 0.74398(3) 0.129366(13) 0.02529(13) Uani 0.95 1 d PD A 1
Sn1A Sn 0.2867(5) 0.7321(6) 0.1211(2) 0.02503(13) Uani 0.05 1 d PD A 2
Sn2A Sn 0.4521(5) 0.7215(6) 0.1347(3) 0.02529(13) Uani 0.05 1 d PD A 2
C1 C 0.2507(3) 0.7285(3) 0.04906(17) 0.0181(12) Uani 1 1 d D . .
C2 C 0.1716(3) 0.7202(3) 0.0481(2) 0.0278(14) Uani 1 1 d . A .
C3 C 0.1288(4) 0.7116(4) 0.0087(2) 0.0357(16) Uani 1 1 d . . .
C4 C 0.1672(4) 0.7107(3) -0.0283(2) 0.0323(16) Uani 1 1 d . A .
H4 H 0.1384 0.7065 -0.0550 0.039 Uiso 1 1 calc R . .
C5 C 0.2457(3) 0.7156(3) -0.02910(18) 0.0227(14) Uani 1 1 d . . .
C6 C 0.2884(3) 0.7262(3) 0.01002(18) 0.0206(13) Uani 1 1 d . A .
C7 C 0.0432(4) 0.7035(5) 0.0059(3) 0.056(2) Uani 1 1 d . A .
H7 H 0.0261 0.7060 0.0359 0.067 Uiso 1 1 calc R . .
C8 C 0.0038(5) 0.7677(6) -0.0192(3) 0.096(4) Uani 1 1 d . . .
H8A H 0.0416 0.8047 -0.0285 0.144 Uiso 1 1 calc R A .
H8B H -0.0316 0.7941 -0.0010 0.144 Uiso 1 1 calc R . .
H8C H -0.0244 0.7460 -0.0445 0.144 Uiso 1 1 calc R . .
C9 C 0.0182(4) 0.6252(5) -0.0128(3) 0.079(3) Uani 1 1 d . . .
H9A H -0.0353 0.6163 -0.0074 0.119 Uiso 1 1 calc R A .
H9B H 0.0495 0.5841 0.0009 0.119 Uiso 1 1 calc R . .
H9C H 0.0244 0.6250 -0.0438 0.119 Uiso 1 1 calc R . .
C10 C 0.2801(4) 0.7094(4) -0.07302(19) 0.0352(16) Uani 1 1 d . A .
H10 H 0.3367 0.7132 -0.0687 0.042 Uiso 1 1 calc R . .
C11 C 0.2517(5) 0.7749(4) -0.1032(2) 0.070(3) Uani 1 1 d . . .
H11A H 0.2934 0.7925 -0.1203 0.105 Uiso 1 1 calc R A .
H11B H 0.2338 0.8182 -0.0862 0.105 Uiso 1 1 calc R . .
H11C H 0.2099 0.7558 -0.1225 0.105 Uiso 1 1 calc R . .
C12 C 0.2599(4) 0.6325(4) -0.0949(2) 0.0411(18) Uani 1 1 d . . .
H12A H 0.2110 0.6373 -0.1113 0.062 Uiso 1 1 calc R A .
H12B H 0.2563 0.5920 -0.0730 0.062 Uiso 1 1 calc R . .
H12C H 0.2995 0.6186 -0.1144 0.062 Uiso 1 1 calc R . .
C13 C 0.1326(3) 0.7104(4) 0.0900(2) 0.0343(16) Uani 1 1 d . . .
C14 C 0.1309(4) 0.6371(4) 0.1080(2) 0.051(2) Uani 1 1 d . A .
C15 C 0.1029(5) 0.6279(4) 0.1484(3) 0.064(3) Uani 1 1 d . . .
H15 H 0.1016 0.5776 0.1607 0.076 Uiso 1 1 calc R A .
C16 C 0.0765(5) 0.6907(5) 0.1713(3) 0.068(3) Uani 1 1 d D A .
C17 C 0.0753(4) 0.7614(5) 0.1520(2) 0.049(2) Uani 1 1 d . . .
H17 H 0.0553 0.8040 0.1669 0.059 Uiso 1 1 calc R A .
C18 C 0.1023(3) 0.7743(4) 0.1112(2) 0.0356(17) Uani 1 1 d . A .
C19 C 0.1602(5) 0.5654(4) 0.0855(2) 0.055(2) Uani 1 1 d . . .
H19 H 0.1724 0.5813 0.0558 0.066 Uiso 1 1 calc R A .
C20 C 0.2321(5) 0.5335(4) 0.1075(3) 0.068(3) Uani 1 1 d . A .
H20A H 0.2190 0.4967 0.1299 0.101 Uiso 1 1 calc R . .
H20B H 0.2621 0.5760 0.1206 0.101 Uiso 1 1 calc R . .
H20C H 0.2618 0.5069 0.0863 0.101 Uiso 1 1 calc R . .
C21 C 0.0998(6) 0.5018(5) 0.0811(3) 0.089(4) Uani 1 1 d . A .
H21A H 0.1183 0.4593 0.0636 0.133 Uiso 1 1 calc R . .
H21B H 0.0530 0.5231 0.0671 0.133 Uiso 1 1 calc R . .
H21C H 0.0892 0.4823 0.1096 0.133 Uiso 1 1 calc R . .
C22 C 0.0348(7) 0.6929(9) 0.2131(4) 0.062(5) Uani 0.58 1 d PD A 1
H22 H 0.0127 0.7446 0.2197 0.075 Uiso 0.58 1 calc PR A 1
C23 C 0.1036(8) 0.6707(7) 0.2421(4) 0.047(3) Uani 0.58 1 d PD A 1
H23A H 0.0993 0.6940 0.2706 0.070 Uiso 0.58 1 calc PR A 1
H23B H 0.1499 0.6897 0.2297 0.070 Uiso 0.58 1 calc PR A 1
H23C H 0.1061 0.6142 0.2449 0.070 Uiso 0.58 1 calc PR A 1
C24 C -0.0175(7) 0.6249(11) 0.2207(7) 0.062(7) Uani 0.58 1 d PDU A 1
H24A H 0.0123 0.5770 0.2226 0.093 Uiso 0.58 1 calc PR A 1
H24B H -0.0561 0.6210 0.1968 0.093 Uiso 0.58 1 calc PR A 1
H24C H -0.0425 0.6329 0.2476 0.093 Uiso 0.58 1 calc PR A 1
C22A C 0.0621(10) 0.6725(10) 0.2193(4) 0.039(6) Uani 0.42 1 d PDU A 2
H22A H 0.0969 0.6300 0.2299 0.047 Uiso 0.42 1 calc PR A 2
C23A C 0.0713(9) 0.7423(8) 0.2496(5) 0.039(4) Uani 0.42 1 d PDU A 2
H23D H 0.0422 0.7862 0.2373 0.058 Uiso 0.42 1 calc PR A 2
H23E H 0.1251 0.7564 0.2533 0.058 Uiso 0.42 1 calc PR A 2
H23F H 0.0524 0.7290 0.2776 0.058 Uiso 0.42 1 calc PR A 2
C24A C -0.0204(8) 0.6426(16) 0.2166(10) 0.053(9) Uani 0.42 1 d PDU A 2
H24D H -0.0489 0.6677 0.1924 0.079 Uiso 0.42 1 calc PR A 2
H24E H -0.0443 0.6546 0.2434 0.079 Uiso 0.42 1 calc PR A 2
H24F H -0.0205 0.5864 0.2121 0.079 Uiso 0.42 1 calc PR A 2
C25 C 0.0960(4) 0.8547(4) 0.0920(2) 0.0375(17) Uani 1 1 d . . .
H25 H 0.1217 0.8543 0.0642 0.045 Uiso 1 1 calc R A .
C26 C 0.1328(4) 0.9176(4) 0.1204(2) 0.0454(18) Uani 1 1 d . A .
H26A H 0.1333 0.9664 0.1044 0.068 Uiso 1 1 calc R . .
H26B H 0.1850 0.9025 0.1292 0.068 Uiso 1 1 calc R . .
H26C H 0.1036 0.9244 0.1460 0.068 Uiso 1 1 calc R . .
C27 C 0.0132(4) 0.8775(5) 0.0824(3) 0.076(3) Uani 1 1 d . A .
H27A H -0.0034 0.9107 0.1056 0.114 Uiso 1 1 calc R . .
H27B H -0.0184 0.8307 0.0805 0.114 Uiso 1 1 calc R . .
H27C H 0.0082 0.9057 0.0551 0.114 Uiso 1 1 calc R . .
C28 C 0.3732(3) 0.7316(3) 0.01036(17) 0.0240(13) Uani 1 1 d . . .
C29 C 0.4082(4) 0.8000(4) -0.0014(2) 0.0364(17) Uani 1 1 d . A .
C30 C 0.4872(5) 0.8027(5) -0.0019(2) 0.051(2) Uani 1 1 d . . .
H30 H 0.5106 0.8499 -0.0095 0.061 Uiso 1 1 calc R A .
C31 C 0.5322(4) 0.7404(6) 0.0082(2) 0.061(3) Uani 1 1 d D A .
C32 C 0.4977(4) 0.6726(5) 0.02022(19) 0.0397(18) Uani 1 1 d . . .
H32 H 0.5282 0.6286 0.0274 0.048 Uiso 1 1 calc R A .
C33 C 0.4180(3) 0.6673(4) 0.02201(18) 0.0282(14) Uani 1 1 d . A .
C34 C 0.3635(5) 0.8730(4) -0.0142(2) 0.048(2) Uani 1 1 d . . .
H34 H 0.3087 0.8585 -0.0188 0.058 Uiso 1 1 calc R A .
C35 C 0.3706(5) 0.9337(4) 0.0221(3) 0.083(3) Uani 1 1 d . A .
H35A H 0.3473 0.9135 0.0476 0.125 Uiso 1 1 calc R . .
H35B H 0.3446 0.9814 0.0125 0.125 Uiso 1 1 calc R . .
H35C H 0.4244 0.9448 0.0291 0.125 Uiso 1 1 calc R . .
C36 C 0.3887(5) 0.9090(4) -0.0558(3) 0.075(3) Uani 1 1 d . A .
H36A H 0.4438 0.9172 -0.0535 0.112 Uiso 1 1 calc R . .
H36B H 0.3629 0.9589 -0.0607 0.112 Uiso 1 1 calc R . .
H36C H 0.3755 0.8742 -0.0799 0.112 Uiso 1 1 calc R . .
C37 C 0.6173(5) 0.7614(6) 0.0078(4) 0.030(2) Uani 0.50 1 d PDU A 1
H37 H 0.6438 0.7396 0.0345 0.036 Uiso 0.50 1 calc PR A 1
C38 C 0.6414(9) 0.8455(8) 0.0036(5) 0.056(3) Uani 0.50 1 d PDU A 1
H38A H 0.6250 0.8648 -0.0250 0.084 Uiso 0.50 1 calc PR A 1
H38B H 0.6969 0.8492 0.0077 0.084 Uiso 0.50 1 calc PR A 1
H38C H 0.6180 0.8767 0.0256 0.084 Uiso 0.50 1 calc PR A 1
C39 C 0.6441(9) 0.7171(8) -0.0304(4) 0.039(3) Uani 0.50 1 d PDU A 1
H39A H 0.6245 0.7421 -0.0571 0.059 Uiso 0.50 1 calc PR A 1
H39B H 0.6254 0.6637 -0.0296 0.059 Uiso 0.50 1 calc PR A 1
H39C H 0.6998 0.7169 -0.0293 0.059 Uiso 0.50 1 calc PR A 1
C37A C 0.6175(5) 0.7207(6) 0.0020(4) 0.030(2) Uani 0.50 1 d PDU A 2
H37A H 0.6367 0.6894 0.0274 0.036 Uiso 0.50 1 calc PR A 2
C38A C 0.6612(9) 0.7968(8) 0.0032(5) 0.056(3) Uani 0.50 1 d PDU A 2
H38D H 0.6377 0.8325 -0.0182 0.084 Uiso 0.50 1 calc PR A 2
H38E H 0.7140 0.7871 -0.0035 0.084 Uiso 0.50 1 calc PR A 2
H38F H 0.6600 0.8198 0.0319 0.084 Uiso 0.50 1 calc PR A 2
C39A C 0.6368(9) 0.6768(8) -0.0383(4) 0.039(3) Uani 0.50 1 d PDU A 2
H39D H 0.6296 0.7109 -0.0634 0.059 Uiso 0.50 1 calc PR A 2
H39E H 0.6034 0.6316 -0.0421 0.059 Uiso 0.50 1 calc PR A 2
H39F H 0.6899 0.6596 -0.0354 0.059 Uiso 0.50 1 calc PR A 2
C40 C 0.3838(3) 0.5908(4) 0.0342(2) 0.0316(15) Uani 1 1 d . . .
H40 H 0.3300 0.6012 0.0409 0.038 Uiso 1 1 calc R A .
C41 C 0.4231(5) 0.5539(4) 0.0742(2) 0.053(2) Uani 1 1 d . A .
H41A H 0.4775 0.5481 0.0700 0.080 Uiso 1 1 calc R . .
H41B H 0.4007 0.5029 0.0791 0.080 Uiso 1 1 calc R . .
H41C H 0.4163 0.5872 0.0992 0.080 Uiso 1 1 calc R . .
C42 C 0.3815(5) 0.5329(5) -0.0021(2) 0.064(2) Uani 1 1 d . A .
H42A H 0.3592 0.5571 -0.0283 0.097 Uiso 1 1 calc R . .
H42B H 0.3506 0.4882 0.0054 0.097 Uiso 1 1 calc R . .
H42C H 0.4333 0.5156 -0.0069 0.097 Uiso 1 1 calc R . .
C43 C 0.5009(3) 0.7323(3) 0.20075(18) 0.0254(14) Uani 1 1 d D . .
C44 C 0.5295(3) 0.6657(4) 0.22101(19) 0.0284(15) Uani 1 1 d . A .
C45 C 0.5644(3) 0.6706(4) 0.2624(2) 0.0312(15) Uani 1 1 d . . .
C46 C 0.5686(3) 0.7425(4) 0.28271(19) 0.0341(15) Uani 1 1 d . A .
H46 H 0.5919 0.7455 0.3110 0.041 Uiso 1 1 calc R . .
C47 C 0.5400(3) 0.8107(4) 0.2634(2) 0.0306(15) Uani 1 1 d . . .
C48 C 0.5063(3) 0.8039(3) 0.22185(19) 0.0254(14) Uani 1 1 d . A .
C49 C 0.5954(4) 0.6002(4) 0.2878(2) 0.0425(18) Uani 1 1 d . A .
H49 H 0.5864 0.5533 0.2693 0.051 Uiso 1 1 calc R . .
C50 C 0.6816(4) 0.6081(4) 0.2974(2) 0.051(2) Uani 1 1 d . . .
H50A H 0.7017 0.6474 0.2784 0.077 Uiso 1 1 calc R A .
H50B H 0.7063 0.5583 0.2925 0.077 Uiso 1 1 calc R . .
H50C H 0.6917 0.6238 0.3274 0.077 Uiso 1 1 calc R . .
C51 C 0.5551(5) 0.5877(4) 0.3293(2) 0.056(2) Uani 1 1 d . . .
H51A H 0.5660 0.6314 0.3488 0.085 Uiso 1 1 calc R A .
H51B H 0.5732 0.5396 0.3430 0.085 Uiso 1 1 calc R . .
H51C H 0.5001 0.5843 0.3226 0.085 Uiso 1 1 calc R . .
C52 C 0.5472(4) 0.8864(4) 0.28803(19) 0.0347(16) Uani 1 1 d . A .
H52 H 0.5228 0.9280 0.2696 0.042 Uiso 1 1 calc R . .
C53 C 0.6299(4) 0.9095(4) 0.2986(2) 0.0413(18) Uani 1 1 d . . .
H53A H 0.6607 0.8628 0.3040 0.062 Uiso 1 1 calc R A .
H53B H 0.6330 0.9424 0.3243 0.062 Uiso 1 1 calc R . .
H53C H 0.6491 0.9381 0.2743 0.062 Uiso 1 1 calc R . .
C54 C 0.5056(4) 0.8824(4) 0.3301(2) 0.049(2) Uani 1 1 d . . .
H54A H 0.5422 0.8702 0.3541 0.074 Uiso 1 1 calc R A .
H54B H 0.4666 0.8419 0.3276 0.074 Uiso 1 1 calc R . .
H54C H 0.4816 0.9324 0.3353 0.074 Uiso 1 1 calc R . .
C55 C 0.5205(3) 0.5882(3) 0.19912(19) 0.0284(15) Uani 1 1 d . . .
C56 C 0.4571(4) 0.5414(4) 0.2069(2) 0.0411(18) Uani 1 1 d . A .
C57 C 0.4477(5) 0.4710(5) 0.1865(2) 0.056(2) Uani 1 1 d . . .
H57 H 0.4035 0.4414 0.1911 0.067 Uiso 1 1 calc R A .
C58 C 0.5006(5) 0.4420(4) 0.1593(2) 0.050(2) Uani 1 1 d D A .
C59 C 0.5627(4) 0.4874(3) 0.15290(19) 0.0335(16) Uani 1 1 d . . .
H59 H 0.5997 0.4684 0.1345 0.040 Uiso 1 1 calc R A .
C60 C 0.5746(3) 0.5597(3) 0.17188(18) 0.0262(14) Uani 1 1 d . A .
C61 C 0.3976(4) 0.5683(5) 0.2378(2) 0.049(2) Uani 1 1 d . . .
H61 H 0.4195 0.6126 0.2551 0.059 Uiso 1 1 calc R A .
C62 C 0.3267(4) 0.5965(5) 0.2129(3) 0.074(3) Uani 1 1 d . A .
H62A H 0.3409 0.6313 0.1899 0.110 Uiso 1 1 calc R . .
H62B H 0.2945 0.6245 0.2323 0.110 Uiso 1 1 calc R . .
H62C H 0.2987 0.5521 0.2004 0.110 Uiso 1 1 calc R . .
C63 C 0.3781(4) 0.5033(5) 0.2691(3) 0.072(3) Uani 1 1 d . A .
H63A H 0.3448 0.5237 0.2905 0.108 Uiso 1 1 calc R . .
H63B H 0.4250 0.4834 0.2836 0.108 Uiso 1 1 calc R . .
H63C H 0.3520 0.4612 0.2530 0.108 Uiso 1 1 calc R . .
C64 C 0.5063(8) 0.3602(6) 0.1374(4) 0.037(4) Uani 0.47 1 d PDU A 1
H64 H 0.4545 0.3374 0.1392 0.044 Uiso 0.47 1 calc PR A 1
C65 C 0.5191(8) 0.3611(7) 0.0893(4) 0.0390(17) Uani 0.47 1 d PDU A 1
H65A H 0.5675 0.3357 0.0843 0.058 Uiso 0.47 1 calc PR A 1
H65B H 0.5205 0.4148 0.0792 0.058 Uiso 0.47 1 calc PR A 1
H65C H 0.4775 0.3334 0.0737 0.058 Uiso 0.47 1 calc PR A 1
C66 C 0.5602(8) 0.2991(6) 0.1585(4) 0.037(4) Uani 0.47 1 d PD A 1
H66A H 0.5795 0.2655 0.1363 0.056 Uiso 0.47 1 calc PR A 1
H66B H 0.5324 0.2677 0.1786 0.056 Uiso 0.47 1 calc PR A 1
H66C H 0.6029 0.3251 0.1741 0.056 Uiso 0.47 1 calc PR A 1
C64A C 0.4718(7) 0.3634(5) 0.1435(3) 0.037(3) Uani 0.53 1 d PDU A 2
H64A H 0.4184 0.3665 0.1310 0.045 Uiso 0.53 1 calc PR A 2
C65A C 0.5262(7) 0.3407(6) 0.1103(4) 0.0390(17) Uani 0.53 1 d PDU A 2
H65D H 0.5671 0.3791 0.1098 0.058 Uiso 0.53 1 calc PR A 2
H65E H 0.4991 0.3386 0.0819 0.058 Uiso 0.53 1 calc PR A 2
H65F H 0.5479 0.2897 0.1174 0.058 Uiso 0.53 1 calc PR A 2
C66A C 0.4783(9) 0.3102(7) 0.1820(3) 0.057(4) Uani 0.53 1 d PD A 2
H66D H 0.5320 0.3034 0.1913 0.086 Uiso 0.53 1 calc PR A 2
H66E H 0.4560 0.2597 0.1741 0.086 Uiso 0.53 1 calc PR A 2
H66F H 0.4511 0.3328 0.2055 0.086 Uiso 0.53 1 calc PR A 2
C67 C 0.6483(3) 0.6023(3) 0.16387(19) 0.0261(14) Uani 1 1 d . . .
H67 H 0.6474 0.6532 0.1791 0.031 Uiso 1 1 calc R A .
C68 C 0.6568(4) 0.6183(4) 0.1158(2) 0.0342(16) Uani 1 1 d . A .
H68A H 0.7064 0.6420 0.1120 0.051 Uiso 1 1 calc R . .
H68B H 0.6164 0.6536 0.1051 0.051 Uiso 1 1 calc R . .
H68C H 0.6528 0.5695 0.0998 0.051 Uiso 1 1 calc R . .
C69 C 0.7179(4) 0.5576(4) 0.1817(2) 0.0401(18) Uani 1 1 d . A .
H69A H 0.7074 0.5350 0.2096 0.060 Uiso 1 1 calc R . .
H69B H 0.7614 0.5928 0.1853 0.060 Uiso 1 1 calc R . .
H69C H 0.7296 0.5161 0.1616 0.060 Uiso 1 1 calc R . .
C70 C 0.4753(3) 0.8727(3) 0.19563(19) 0.0297(15) Uani 1 1 d . . .
C71 C 0.5186(3) 0.9031(3) 0.1625(2) 0.0298(15) Uani 1 1 d . A .
C72 C 0.4855(4) 0.9599(4) 0.1362(2) 0.0365(16) Uani 1 1 d . . .
H72 H 0.5137 0.9797 0.1136 0.044 Uiso 1 1 calc R A .
C73 C 0.4137(4) 0.9892(3) 0.1411(2) 0.0320(15) Uani 1 1 d . A .
C74 C 0.3734(3) 0.9608(3) 0.17482(19) 0.0298(15) Uani 1 1 d . . .
H74 H 0.3247 0.9816 0.1794 0.036 Uiso 1 1 calc R A .
C75 C 0.4028(3) 0.9027(3) 0.20200(19) 0.0271(14) Uani 1 1 d . A .
C76 C 0.6035(4) 0.8896(4) 0.1614(2) 0.0393(17) Uani 1 1 d . . .
H76 H 0.6165 0.8429 0.1794 0.047 Uiso 1 1 calc R A .
C77 C 0.6322(4) 0.8755(4) 0.1170(2) 0.0467(19) Uani 1 1 d . A .
H77A H 0.6037 0.8326 0.1031 0.070 Uiso 1 1 calc R . .
H77B H 0.6863 0.8623 0.1197 0.070 Uiso 1 1 calc R . .
H77C H 0.6249 0.9224 0.0995 0.070 Uiso 1 1 calc R . .
C78 C 0.6452(4) 0.9589(4) 0.1822(2) 0.050(2) Uani 1 1 d . A .
H78A H 0.6685 0.9895 0.1600 0.075 Uiso 1 1 calc R . .
H78B H 0.6849 0.9404 0.2031 0.075 Uiso 1 1 calc R . .
H78C H 0.6091 0.9912 0.1969 0.075 Uiso 1 1 calc R . .
C79 C 0.3837(4) 1.0559(4) 0.1123(2) 0.0389(17) Uani 1 1 d . . .
H79 H 0.4049 1.0495 0.0834 0.047 Uiso 1 1 calc R A .
C80 C 0.2968(4) 1.0572(4) 0.1059(2) 0.0443(18) Uani 1 1 d . A .
H80A H 0.2746 1.0502 0.1337 0.066 Uiso 1 1 calc R . .
H80B H 0.2800 1.0152 0.0864 0.066 Uiso 1 1 calc R . .
H80C H 0.2804 1.1071 0.0935 0.066 Uiso 1 1 calc R . .
C81 C 0.4134(5) 1.1305(4) 0.1312(3) 0.063(2) Uani 1 1 d . A .
H81A H 0.4505 1.1195 0.1551 0.094 Uiso 1 1 calc R . .
H81B H 0.3711 1.1605 0.1417 0.094 Uiso 1 1 calc R . .
H81C H 0.4379 1.1602 0.1090 0.094 Uiso 1 1 calc R . .
C82 C 0.3563(3) 0.8762(3) 0.23937(19) 0.0279(14) Uani 1 1 d . . .
H82 H 0.3868 0.8366 0.2563 0.033 Uiso 1 1 calc R A .
C83 C 0.2807(4) 0.8390(4) 0.22389(19) 0.0340(16) Uani 1 1 d . A .
H83A H 0.2529 0.8233 0.2488 0.051 Uiso 1 1 calc R . .
H83B H 0.2906 0.7933 0.2064 0.051 Uiso 1 1 calc R . .
H83C H 0.2503 0.8764 0.2066 0.051 Uiso 1 1 calc R . .
C84 C 0.3412(4) 0.9437(4) 0.2693(2) 0.0383(17) Uani 1 1 d . A .
H84A H 0.2945 0.9704 0.2590 0.057 Uiso 1 1 calc R . .
H84B H 0.3839 0.9800 0.2696 0.057 Uiso 1 1 calc R . .
H84C H 0.3354 0.9241 0.2984 0.057 Uiso 1 1 calc R . .
C91 C 0.7700(5) 0.7888(5) 0.2253(3) 0.067(3) Uani 1 1 d . . .
H91 H 0.7278 0.7598 0.2342 0.080 Uiso 1 1 calc R . .
C92 C 0.7944(5) 0.7806(4) 0.1843(3) 0.053(2) Uani 1 1 d . . .
H92 H 0.7700 0.7447 0.1650 0.064 Uiso 1 1 calc R . .
C93 C 0.8532(4) 0.8238(4) 0.1715(2) 0.0441(18) Uani 1 1 d . . .
H93 H 0.8693 0.8185 0.1431 0.053 Uiso 1 1 calc R . .
C94 C 0.8898(4) 0.8753(4) 0.1994(2) 0.0393(17) Uani 1 1 d . . .
H94 H 0.9310 0.9053 0.1902 0.047 Uiso 1 1 calc R . .
C95 C 0.8673(5) 0.8835(4) 0.2400(2) 0.047(2) Uani 1 1 d . . .
H95 H 0.8924 0.9190 0.2593 0.056 Uiso 1 1 calc R . .
C96 C 0.8073(5) 0.8392(6) 0.2529(3) 0.063(3) Uani 1 1 d . . .
H96 H 0.7919 0.8439 0.2815 0.075 Uiso 1 1 calc R . .
C101 C 0.8814(8) 0.6738(8) 0.0776(6) 0.134(8) Uani 1 1 d . . .
H101 H 0.8996 0.7215 0.0894 0.160 Uiso 1 1 calc R . .
C102 C 0.9036(6) 0.5993(8) 0.0960(4) 0.104(4) Uani 1 1 d . . .
H102 H 0.9368 0.5963 0.1211 0.125 Uiso 1 1 calc R . .
C103 C 0.8760(6) 0.5345(5) 0.0768(3) 0.073(3) Uani 1 1 d . . .
H103 H 0.8896 0.4853 0.0886 0.088 Uiso 1 1 calc R . .
C104 C 0.8292(5) 0.5384(5) 0.0407(3) 0.064(2) Uani 1 1 d . . .
H104 H 0.8108 0.4919 0.0275 0.077 Uiso 1 1 calc R . .
C105 C 0.8091(5) 0.6054(8) 0.0239(4) 0.089(3) Uani 1 1 d . . .
H105 H 0.7773 0.6070 -0.0018 0.107 Uiso 1 1 calc R . .
C106 C 0.8322(9) 0.6698(7) 0.0420(6) 0.136(7) Uani 1 1 d . . .
H106 H 0.8138 0.7171 0.0298 0.164 Uiso 1 1 calc R . .
C111 C 0.2328(7) 0.3066(6) 0.1227(3) 0.083(3) Uani 1 1 d . . .
H111 H 0.2612 0.3459 0.1096 0.100 Uiso 1 1 calc R . .
C112 C 0.2600(7) 0.2746(6) 0.1608(3) 0.088(4) Uani 1 1 d . . .
H112 H 0.3072 0.2916 0.1738 0.105 Uiso 1 1 calc R . .
C113 C 0.2207(8) 0.2201(7) 0.1797(4) 0.108(5) Uani 1 1 d . . .
H113 H 0.2401 0.1964 0.2056 0.129 Uiso 1 1 calc R . .
C114 C 0.1507(7) 0.1983(7) 0.1607(3) 0.104(4) Uani 1 1 d . . .
H114 H 0.1211 0.1612 0.1748 0.124 Uiso 1 1 calc R . .
C115 C 0.1240(6) 0.2282(9) 0.1232(4) 0.122(5) Uani 1 1 d . . .
H115 H 0.0763 0.2117 0.1106 0.146 Uiso 1 1 calc R . .
C116 C 0.1657(7) 0.2826(8) 0.1032(3) 0.111(5) Uani 1 1 d . . .
H116 H 0.1482 0.3034 0.0762 0.133 Uiso 1 1 calc R . .
C121 C 0.1658(6) 1.0783(5) -0.0098(3) 0.053(6) Uiso 0.57 1 d PG D 1
H121 H 0.1627 1.1205 0.0096 0.063 Uiso 0.57 1 calc PR D 1
C122 C 0.1624(6) 1.0027(6) 0.0053(2) 0.067(3) Uiso 0.57 1 d PG D 1
H122 H 0.1568 0.9932 0.0350 0.080 Uiso 0.57 1 calc PR D 1
C123 C 0.1670(5) 0.9409(4) -0.0230(3) 0.055(4) Uiso 0.57 1 d PG D 1
H123 H 0.1646 0.8892 -0.0127 0.066 Uiso 0.57 1 calc PR D 1
C124 C 0.1750(5) 0.9547(4) -0.0665(3) 0.057(4) Uiso 0.57 1 d PG D 1
H124 H 0.1782 0.9125 -0.0859 0.068 Uiso 0.57 1 calc PR D 1
C125 C 0.1785(5) 1.0303(5) -0.0816(2) 0.035(3) Uiso 0.57 1 d PG D 1
H125 H 0.1840 1.0398 -0.1113 0.042 Uiso 0.57 1 calc PR D 1
C126 C 0.1739(6) 1.0921(4) -0.0532(3) 0.042(4) Uiso 0.57 1 d PG D 1
H126 H 0.1763 1.1438 -0.0635 0.051 Uiso 0.57 1 calc PR D 1
C12A C 0.1144(7) 1.0355(7) 0.0102(3) 0.057(5) Uiso 0.43 1 d PG E 2
H12D H 0.0950 1.0460 0.0374 0.068 Uiso 0.43 1 calc PR E 2
C12B C 0.0983(6) 0.9653(6) -0.0102(4) 0.067(3) Uiso 0.43 1 d PG E 2
H12E H 0.0679 0.9278 0.0030 0.080 Uiso 0.43 1 calc PR E 2
C12C C 0.1268(6) 0.9499(5) -0.0500(4) 0.043(4) Uiso 0.43 1 d PG E 2
H12F H 0.1158 0.9019 -0.0640 0.051 Uiso 0.43 1 calc PR E 2
C12D C 0.1713(7) 1.0047(7) -0.0694(3) 0.052(5) Uiso 0.43 1 d PG E 2
H12G H 0.1907 0.9942 -0.0966 0.062 Uiso 0.43 1 calc PR E 2
C12E C 0.1873(7) 1.0750(6) -0.0490(4) 0.040(5) Uiso 0.43 1 d PG E 2
H12H H 0.2177 1.1124 -0.0622 0.048 Uiso 0.43 1 calc PR E 2
C12F C 0.1589(8) 1.0903(6) -0.0092(4) 0.046(8) Uiso 0.43 1 d PG E 2
H12I H 0.1698 1.1383 0.0047 0.055 Uiso 0.43 1 calc PR E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Sn2 125.77(14) . . ?
C1 Sn1 H1 111(2) . . ?
Sn2 Sn1 H1 108(2) . . ?
C1 Sn1 H2 96(2) . . ?
Sn2 Sn1 H2 100(2) . . ?
H1 Sn1 H2 117(3) . . ?
C43 Sn2 Sn1 109.87(13) . . ?
C1 Sn1A Sn2A 110.8(4) . . ?
H1 Sn1A H2 118(4) . . ?
C43 Sn2A Sn1A 117.6(4) . . ?
C2 C1 C6 119.6(5) . . ?
C2 C1 Sn1 118.6(4) . . ?
C6 C1 Sn1 121.4(4) . . ?
C2 C1 Sn1A 103.9(4) . . ?
C6 C1 Sn1A 136.1(5) . . ?
C1 C2 C3 120.7(6) . . ?
C1 C2 C13 119.6(5) . . ?
C3 C2 C13 119.2(6) . . ?
C4 C3 C2 117.8(6) . . ?
C4 C3 C7 119.3(6) . . ?
C2 C3 C7 122.8(6) . . ?
C3 C4 C5 123.8(6) . . ?
C3 C4 H4 118.1 . . ?
C5 C4 H4 118.1 . . ?
C4 C5 C6 118.4(6) . . ?
C4 C5 C10 117.3(5) . . ?
C6 C5 C10 124.2(6) . . ?
C5 C6 C1 119.5(5) . . ?
C5 C6 C28 119.8(5) . . ?
C1 C6 C28 120.7(5) . . ?
C8 C7 C3 113.0(7) . . ?
C8 C7 C9 109.9(7) . . ?
C3 C7 C9 111.6(6) . . ?
C8 C7 H7 107.3 . . ?
C3 C7 H7 107.3 . . ?
C9 C7 H7 107.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C5 111.4(5) . . ?
C12 C10 C11 108.0(5) . . ?
C5 C10 C11 111.3(6) . . ?
C12 C10 H10 108.7 . . ?
C5 C10 H10 108.7 . . ?
C11 C10 H10 108.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.5(6) . . ?
C14 C13 C2 118.1(6) . . ?
C18 C13 C2 121.3(6) . . ?
C13 C14 C15 119.3(7) . . ?
C13 C14 C19 122.5(6) . . ?
C15 C14 C19 118.1(7) . . ?
C14 C15 C16 121.5(8) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 117.9(7) . . ?
C17 C16 C22 111.0(9) . . ?
C15 C16 C22 130.2(9) . . ?
C17 C16 C22A 127.2(9) . . ?
C15 C16 C22A 114.3(10) . . ?
C16 C17 C18 123.1(7) . . ?
C16 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C17 C18 C13 117.4(7) . . ?
C17 C18 C25 118.9(6) . . ?
C13 C18 C25 123.6(6) . . ?
C20 C19 C14 112.7(7) . . ?
C20 C19 C21 109.9(7) . . ?
C14 C19 C21 111.7(6) . . ?
C20 C19 H19 107.4 . . ?
C14 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 100.5(11) . . ?
C23 C22 C16 95.3(9) . . ?
C24 C22 C16 116.2(13) . . ?
C23 C22 H22 114.2 . . ?
C24 C22 H22 114.2 . . ?
C16 C22 H22 114.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23A C22A C24A 111.3(16) . . ?
C23A C22A C16 114.3(11) . . ?
C24A C22A C16 102.8(16) . . ?
C23A C22A H22A 109.4 . . ?
C24A C22A H22A 109.4 . . ?
C16 C22A H22A 109.4 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C18 C25 C27 111.2(6) . . ?
C18 C25 C26 113.9(5) . . ?
C27 C25 C26 107.4(5) . . ?
C18 C25 H25 108.1 . . ?
C27 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
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 C33 119.3(6) . . ?
C29 C28 C6 120.6(5) . . ?
C33 C28 C6 120.1(5) . . ?
C28 C29 C30 119.3(7) . . ?
C28 C29 C34 122.6(6) . . ?
C30 C29 C34 118.0(6) . . ?
C31 C30 C29 122.6(7) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C30 C31 C32 118.2(6) . . ?
C30 C31 C37 111.4(9) . . ?
C32 C31 C37 130.2(9) . . ?
C30 C31 C37A 133.9(8) . . ?
C32 C31 C37A 106.9(8) . . ?
C31 C32 C33 121.4(7) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C28 C33 C32 119.1(6) . . ?
C28 C33 C40 122.1(5) . . ?
C32 C33 C40 118.7(6) . . ?
C36 C34 C29 112.7(6) . . ?
C36 C34 C35 109.3(6) . . ?
C29 C34 C35 110.6(7) . . ?
C36 C34 H34 108.0 . . ?
C29 C34 H34 108.0 . . ?
C35 C34 H34 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 108.2(8) . . ?
C39 C37 C31 103.7(9) . . ?
C38 C37 C31 120.1(11) . . ?
C39 C37 H37 108.1 . . ?
C38 C37 H37 108.1 . . ?
C31 C37 H37 108.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38A C37A C39A 108.2(8) . . ?
C38A C37A C31 107.4(9) . . ?
C39A C37A C31 118.3(10) . . ?
C38A C37A H37A 107.5 . . ?
C39A C37A H37A 107.5 . . ?
C31 C37A H37A 107.5 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C42 C40 C33 112.6(5) . . ?
C42 C40 C41 109.0(6) . . ?
C33 C40 C41 113.6(5) . . ?
C42 C40 H40 107.1 . . ?
C33 C40 H40 107.1 . . ?
C41 C40 H40 107.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 120.2(5) . . ?
C44 C43 Sn2A 117.9(5) . . ?
C48 C43 Sn2A 121.8(5) . . ?
C44 C43 Sn2 124.5(5) . . ?
C48 C43 Sn2 112.8(4) . . ?
C43 C44 C45 119.7(6) . . ?
C43 C44 C55 120.2(5) . . ?
C45 C44 C55 120.0(5) . . ?
C46 C45 C44 118.8(6) . . ?
C46 C45 C49 117.8(6) . . ?
C44 C45 C49 123.4(6) . . ?
C45 C46 C47 123.1(6) . . ?
C45 C46 H46 118.5 . . ?
C47 C46 H46 118.5 . . ?
C48 C47 C46 116.7(6) . . ?
C48 C47 C52 124.0(5) . . ?
C46 C47 C52 119.3(6) . . ?
C47 C48 C43 121.5(5) . . ?
C47 C48 C70 123.4(6) . . ?
C43 C48 C70 115.1(5) . . ?
C51 C49 C45 112.2(6) . . ?
C51 C49 C50 110.6(6) . . ?
C45 C49 C50 110.3(6) . . ?
C51 C49 H49 107.9 . . ?
C45 C49 H49 107.9 . . ?
C50 C49 H49 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 C53 112.6(5) . . ?
C47 C52 C54 111.2(6) . . ?
C53 C52 C54 109.0(5) . . ?
C47 C52 H52 108.0 . . ?
C53 C52 H52 108.0 . . ?
C54 C52 H52 108.0 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 118.5(6) . . ?
C60 C55 C44 121.8(5) . . ?
C56 C55 C44 119.6(6) . . ?
C57 C56 C55 120.0(7) . . ?
C57 C56 C61 119.2(6) . . ?
C55 C56 C61 120.7(7) . . ?
C56 C57 C58 122.2(7) . . ?
C56 C57 H57 118.9 . . ?
C58 C57 H57 118.9 . . ?
C59 C58 C57 117.0(7) . . ?
C59 C58 C64A 135.8(9) . . ?
C57 C58 C64A 107.2(7) . . ?
C59 C58 C64 112.2(9) . . ?
C57 C58 C64 130.5(8) . . ?
C58 C59 C60 123.5(7) . . ?
C58 C59 H59 118.3 . . ?
C60 C59 H59 118.3 . . ?
C59 C60 C55 118.7(6) . . ?
C59 C60 C67 118.0(6) . . ?
C55 C60 C67 123.1(5) . . ?
C62 C61 C63 110.6(6) . . ?
C62 C61 C56 110.5(6) . . ?
C63 C61 C56 111.2(6) . . ?
C62 C61 H61 108.2 . . ?
C63 C61 H61 108.2 . . ?
C56 C61 H61 108.2 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C66 107.6(8) . . ?
C65 C64 C58 115.7(9) . . ?
C66 C64 C58 118.9(9) . . ?
C65 C64 H64 104.3 . . ?
C66 C64 H64 104.3 . . ?
C58 C64 H64 104.3 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65A C64A C66A 111.5(8) . . ?
C65A C64A C58 103.9(9) . . ?
C66A C64A C58 106.3(8) . . ?
C65A C64A H64A 111.6 . . ?
C66A C64A H64A 111.6 . . ?
C58 C64A H64A 111.6 . . ?
C64A C65A H65D 109.5 . . ?
C64A C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
C64A C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C64A C66A H66D 109.5 . . ?
C64A C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
C64A C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C60 C67 C69 111.8(5) . . ?
C60 C67 C68 112.3(5) . . ?
C69 C67 C68 108.8(5) . . ?
C60 C67 H67 107.9 . . ?
C69 C67 H67 107.9 . . ?
C68 C67 H67 107.9 . . ?
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 . . ?
C75 C70 C71 119.9(6) . . ?
C75 C70 C48 120.8(5) . . ?
C71 C70 C48 119.2(5) . . ?
C72 C71 C70 117.8(6) . . ?
C72 C71 C76 118.5(5) . . ?
C70 C71 C76 122.1(5) . . ?
C73 C72 C71 123.5(6) . . ?
C73 C72 H72 118.3 . . ?
C71 C72 H72 118.3 . . ?
C72 C73 C74 117.8(6) . . ?
C72 C73 C79 119.8(6) . . ?
C74 C73 C79 122.1(6) . . ?
C73 C74 C75 121.7(6) . . ?
C73 C74 H74 119.2 . . ?
C75 C74 H74 119.2 . . ?
C74 C75 C70 119.2(6) . . ?
C74 C75 C82 118.7(5) . . ?
C70 C75 C82 122.0(5) . . ?
C71 C76 C77 115.3(6) . . ?
C71 C76 C78 108.6(6) . . ?
C77 C76 C78 109.5(6) . . ?
C71 C76 H76 107.7 . . ?
C77 C76 H76 107.7 . . ?
C78 C76 H76 107.7 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C81 C79 C80 111.2(6) . . ?
C81 C79 C73 108.4(6) . . ?
C80 C79 C73 113.2(5) . . ?
C81 C79 H79 108.0 . . ?
C80 C79 H79 108.0 . . ?
C73 C79 H79 108.0 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C84 C82 C83 109.4(5) . . ?
C84 C82 C75 110.9(5) . . ?
C83 C82 C75 112.4(5) . . ?
C84 C82 H82 108.0 . . ?
C83 C82 H82 108.0 . . ?
C75 C82 H82 108.0 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C96 C91 C92 118.9(8) . . ?
C96 C91 H91 120.6 . . ?
C92 C91 H91 120.6 . . ?
C93 C92 C91 120.2(8) . . ?
C93 C92 H92 119.9 . . ?
C91 C92 H92 119.9 . . ?
C92 C93 C94 120.5(7) . . ?
C92 C93 H93 119.8 . . ?
C94 C93 H93 119.8 . . ?
C95 C94 C93 120.3(7) . . ?
C95 C94 H94 119.9 . . ?
C93 C94 H94 119.9 . . ?
C94 C95 C96 119.0(7) . . ?
C94 C95 H95 120.5 . . ?
C96 C95 H95 120.5 . . ?
C91 C96 C95 121.2(8) . . ?
C91 C96 H96 119.4 . . ?
C95 C96 H96 119.4 . . ?
C106 C101 C102 114.7(10) . . ?
C106 C101 H101 122.6 . . ?
C102 C101 H101 122.6 . . ?
C103 C102 C101 118.6(12) . . ?
C103 C102 H102 120.7 . . ?
C101 C102 H102 120.7 . . ?
C102 C103 C104 120.9(11) . . ?
C102 C103 H103 119.5 . . ?
C104 C103 H103 119.5 . . ?
C105 C104 C103 120.8(10) . . ?
C105 C104 H104 119.6 . . ?
C103 C104 H104 119.6 . . ?
C106 C105 C104 120.7(13) . . ?
C106 C105 H105 119.6 . . ?
C104 C105 H105 119.6 . . ?
C105 C106 C101 124.1(14) . . ?
C105 C106 H106 117.9 . . ?
C101 C106 H106 117.9 . . ?
C116 C111 C112 120.9(12) . . ?
C116 C111 H111 119.6 . . ?
C112 C111 H111 119.6 . . ?
C113 C112 C111 120.3(12) . . ?
C113 C112 H112 119.8 . . ?
C111 C112 H112 119.8 . . ?
C112 C113 C114 118.6(11) . . ?
C112 C113 H113 120.7 . . ?
C114 C113 H113 120.7 . . ?
C115 C114 C113 121.7(12) . . ?
C115 C114 H114 119.2 . . ?
C113 C114 H114 119.2 . . ?
C114 C115 C116 119.5(11) . . ?
C114 C115 H115 120.3 . . ?
C116 C115 H115 120.3 . . ?
C111 C116 C115 118.9(10) . . ?
C111 C116 H116 120.5 . . ?
C115 C116 H116 120.5 . . ?
C122 C121 C126 120.0 . . ?
C122 C121 H121 120.0 . . ?
C126 C121 H121 120.0 . . ?
C121 C122 C123 120.0 . . ?
C121 C122 H122 120.0 . . ?
C123 C122 H122 120.0 . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H123 120.0 . . ?
C122 C123 H123 120.0 . . ?
C125 C124 C123 120.0 . . ?
C125 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C124 C125 C126 120.0 . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C125 C126 C121 120.0 . . ?
C125 C126 H126 120.0 . . ?
C121 C126 H126 120.0 . . ?
C12B C12A C12F 120.0 . . ?
C12B C12A H12D 120.0 . . ?
C12F C12A H12D 120.0 . . ?
C12A C12B C12C 120.0 . . ?
C12A C12B H12E 120.0 . . ?
C12C C12B H12E 120.0 . . ?
C12D C12C C12B 120.0 . . ?
C12D C12C H12F 120.0 . . ?
C12B C12C H12F 120.0 . . ?
C12E C12D C12C 120.0 . . ?
C12E C12D H12G 120.0 . . ?
C12C C12D H12G 120.0 . . ?
C12D C12E C12F 120.0 . . ?
C12D C12E H12H 120.0 . . ?
C12F C12E H12H 120.0 . . ?
C12E C12F C12A 120.0 . . ?
C12E C12F H12I 120.0 . . ?
C12A C12F H12I 120.0 . . ?
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
Sn1 C1 2.197(5) . ?
Sn1 Sn2 2.9242(7) . ?
Sn1 H1 1.59(2) . ?
Sn1 H2 1.56(2) . ?
Sn2 C43 2.250(5) . ?
Sn1A C1 2.296(9) . ?
Sn1A Sn2A 2.926(12) . ?
Sn1A H1 0.97(3) . ?
Sn1A H2 2.09(3) . ?
Sn2A C43 2.189(9) . ?
C1 C2 1.399(8) . ?
C1 C6 1.420(8) . ?
C2 C3 1.409(8) . ?
C2 C13 1.521(9) . ?
C3 C4 1.373(9) . ?
C3 C7 1.511(9) . ?
C4 C5 1.387(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(7) . ?
C5 C10 1.533(8) . ?
C6 C28 1.497(8) . ?
C7 C8 1.502(12) . ?
C7 C9 1.526(10) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.525(8) . ?
C10 C11 1.535(9) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.385(10) . ?
C13 C18 1.407(9) . ?
C14 C15 1.389(9) . ?
C14 C19 1.527(10) . ?
C15 C16 1.393(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.360(11) . ?
C16 C22 1.531(11) . ?
C16 C22A 1.563(13) . ?
C17 C18 1.402(9) . ?
C17 H17 0.9500 . ?
C18 C25 1.513(9) . ?
C19 C20 1.507(11) . ?
C19 C21 1.531(9) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.519(11) . ?
C22 C24 1.519(11) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22A C23A 1.534(11) . ?
C22A C24A 1.540(11) . ?
C22A H22A 1.0000 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25 C27 1.523(9) . ?
C25 C26 1.523(9) . ?
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 1.391(8) . ?
C28 C33 1.397(8) . ?
C29 C30 1.393(10) . ?
C29 C34 1.527(10) . ?
C30 C31 1.363(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(10) . ?
C31 C37 1.543(10) . ?
C31 C37A 1.564(11) . ?
C32 C33 1.412(8) . ?
C32 H32 0.9500 . ?
C33 C40 1.510(8) . ?
C34 C36 1.527(9) . ?
C34 C35 1.541(9) . ?
C34 H34 1.0000 . ?
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 C39 1.515(10) . ?
C37 C38 1.521(10) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C37A C38A 1.521(10) . ?
C37A C39A 1.522(10) . ?
C37A H37A 1.0000 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40 C42 1.507(9) . ?
C40 C41 1.529(8) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.392(8) . ?
C43 C48 1.401(8) . ?
C44 C45 1.398(8) . ?
C44 C55 1.507(9) . ?
C45 C46 1.393(9) . ?
C45 C49 1.533(8) . ?
C46 C47 1.402(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.396(8) . ?
C47 C52 1.517(9) . ?
C48 C70 1.523(8) . ?
C49 C51 1.527(10) . ?
C49 C50 1.537(9) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.528(9) . ?
C52 C54 1.541(9) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C60 1.403(9) . ?
C55 C56 1.410(8) . ?
C56 C57 1.377(10) . ?
C56 C61 1.538(10) . ?
C57 C58 1.390(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.370(9) . ?
C58 C64A 1.519(11) . ?
C58 C64 1.574(11) . ?
C59 C60 1.392(8) . ?
C59 H59 0.9500 . ?
C60 C67 1.525(8) . ?
C61 C62 1.511(9) . ?
C61 C63 1.538(9) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.528(9) . ?
C64 C66 1.541(9) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C64A C65A 1.505(9) . ?
C64A C66A 1.508(9) . ?
C64A H64A 1.0000 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C67 C69 1.526(8) . ?
C67 C68 1.538(8) . ?
C67 H67 1.0000 . ?
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 C75 1.404(8) . ?
C70 C71 1.420(8) . ?
C71 C72 1.383(8) . ?
C71 C76 1.517(9) . ?
C72 C73 1.378(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.392(8) . ?
C73 C79 1.534(8) . ?
C74 C75 1.393(8) . ?
C74 H74 0.9500 . ?
C75 C82 1.532(8) . ?
C76 C77 1.520(9) . ?
C76 C78 1.529(9) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C81 1.496(9) . ?
C79 C80 1.532(9) . ?
C79 H79 1.0000 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C84 1.525(8) . ?
C82 C83 1.531(8) . ?
C82 H82 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C91 C96 1.365(12) . ?
C91 C92 1.380(11) . ?
C91 H91 0.9500 . ?
C92 C93 1.356(10) . ?
C92 H92 0.9500 . ?
C93 C94 1.377(9) . ?
C93 H93 0.9500 . ?
C94 C95 1.355(9) . ?
C94 H94 0.9500 . ?
C95 C96 1.384(11) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C101 C106 1.37(2) . ?
C101 C102 1.453(19) . ?
C101 H101 0.9500 . ?
C102 C103 1.346(13) . ?
C102 H102 0.9500 . ?
C103 C104 1.355(12) . ?
C103 H103 0.9500 . ?
C104 C105 1.310(12) . ?
C104 H104 0.9500 . ?
C105 C106 1.302(16) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C111 C116 1.360(14) . ?
C111 C112 1.370(12) . ?
C111 H111 0.9500 . ?
C112 C113 1.327(15) . ?
C112 H112 0.9500 . ?
C113 C114 1.386(16) . ?
C113 H113 0.9500 . ?
C114 C115 1.337(13) . ?
C114 H114 0.9500 . ?
C115 C116 1.367(16) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C121 H121 0.9500 . ?
C122 C123 1.3900 . ?
C122 H122 0.9500 . ?
C123 C124 1.3900 . ?
C123 H123 0.9500 . ?
C124 C125 1.3900 . ?
C124 H124 0.9500 . ?
C125 C126 1.3900 . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C12A C12B 1.3900 . ?
C12A C12F 1.3900 . ?
C12A H12D 0.9500 . ?
C12B C12C 1.3900 . ?
C12B H12E 0.9500 . ?
C12C C12D 1.3900 . ?
C12C H12F 0.9500 . ?
C12D C12E 1.3900 . ?
C12D H12G 0.9500 . ?
C12E C12F 1.3900 . ?
C12E H12H 0.9500 . ?
C12F H12I 0.9500 . ?
