#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/80/7018063.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_7018063
loop_
_publ_author_name
'Xie, Xiaochen'
'Haddow, Mairi F.'
'Mansell, Stephen M.'
'Norman, Nicholas C.'
'Russell, Christopher A.'
_publ_section_title
;
 Diborane(4) compounds with bidentate diamino groups.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2140
_journal_page_last               2147
_journal_paper_doi               10.1039/c2dt11936f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C84 H68 B2 N4 Sn4, 4(C4 H8 O)'
_chemical_formula_sum            'C100 H100 B2 N4 O4 Sn4'
_chemical_formula_weight         1918.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.346(3)
_cell_angle_beta                 118.325(2)
_cell_angle_gamma                94.865(3)
_cell_formula_units_Z            1
_cell_length_a                   13.3291(5)
_cell_length_b                   13.4745(9)
_cell_length_c                   13.7149(5)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      2.46
_cell_volume                     2135.36(19)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41781
_diffrn_reflns_theta_full        25.77
_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.332
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0540
_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)+(0.0510P)²+21.0103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                6525
_reflns_number_total             8141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11936f.txt
_cod_data_source_block           7
_cod_original_cell_volume        2135.36(18)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               7018063
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
B1 B 0.4359(6) -0.0344(5) -0.0336(7) 0.0150(15) Uani 1 1 d .
N1 N 0.3931(4) -0.0795(4) 0.0289(4) 0.0144(11) Uani 1 1 d .
N2 N 0.6258(4) 0.0427(4) 0.1548(4) 0.0142(11) Uani 1 1 d .
C1 C 0.4773(5) -0.0948(5) 0.1403(5) 0.0150(13) Uani 1 1 d .
C2 C 0.5876(6) -0.0334(5) 0.2006(5) 0.0148(13) Uani 1 1 d .
C3 C 0.6629(6) -0.0537(5) 0.3073(5) 0.0166(13) Uani 1 1 d .
H3 H 0.7362 -0.0131 0.3490 0.020 Uiso 1 1 calc R
C4 C 0.6353(6) -0.1307(5) 0.3552(6) 0.0186(14) Uani 1 1 d .
H4 H 0.6880 -0.1410 0.4289 0.022 Uiso 1 1 calc R
C5 C 0.5303(6) -0.1920(5) 0.2942(6) 0.0181(14) Uani 1 1 d .
H5 H 0.5115 -0.2468 0.3244 0.022 Uiso 1 1 calc R
C6 C 0.4529(6) -0.1734(5) 0.1894(6) 0.0156(13) Uani 1 1 d .
H6 H 0.3803 -0.2153 0.1489 0.019 Uiso 1 1 calc R
Sn1 Sn 0.23412(4) -0.05503(3) 0.00994(4) 0.01345(13) Uani 1 1 d .
C7 C 0.0939(6) -0.1608(5) -0.1174(6) 0.0172(14) Uani 1 1 d .
C8 C 0.0950(6) -0.2639(6) -0.1195(6) 0.0244(16) Uani 1 1 d .
H8 H 0.1620 -0.2880 -0.0673 0.029 Uiso 1 1 calc R
C9 C 0.0001(7) -0.3319(6) -0.1963(7) 0.0311(18) Uani 1 1 d .
H9 H 0.0021 -0.4023 -0.1971 0.037 Uiso 1 1 calc R
C10 C -0.1002(6) -0.2963(7) -0.2737(7) 0.035(2) Uani 1 1 d .
H10 H -0.1659 -0.3419 -0.3277 0.042 Uiso 1 1 calc R
C11 C -0.0999(6) -0.1930(5) -0.2688(5) 0.0211(15) Uani 1 1 d .
H11 H -0.1672 -0.1679 -0.3192 0.025 Uiso 1 1 calc R
C12 C -0.0052(6) -0.1266(6) -0.1932(6) 0.0215(15) Uani 1 1 d .
H12 H -0.0071 -0.0562 -0.1926 0.026 Uiso 1 1 calc R
C13 C 0.2162(6) 0.0980(5) -0.0197(6) 0.0167(13) Uani 1 1 d .
C14 C 0.2423(6) 0.1456(5) -0.0925(6) 0.0221(15) Uani 1 1 d .
H14 H 0.2699 0.1091 -0.1352 0.027 Uiso 1 1 calc R
C15 C 0.2287(6) 0.2450(6) -0.1034(7) 0.0246(16) Uani 1 1 d .
H15 H 0.2481 0.2766 -0.1525 0.030 Uiso 1 1 calc R
C16 C 0.1867(6) 0.2988(5) -0.0431(6) 0.0233(15) Uani 1 1 d .
H16 H 0.1755 0.3667 -0.0522 0.028 Uiso 1 1 calc R
C17 C 0.1612(6) 0.2534(5) 0.0303(6) 0.0215(15) Uani 1 1 d .
H17 H 0.1331 0.2900 0.0726 0.026 Uiso 1 1 calc R
C18 C 0.1769(6) 0.1536(5) 0.0419(6) 0.0186(14) Uani 1 1 d .
H18 H 0.1604 0.1228 0.0933 0.022 Uiso 1 1 calc R
C19 C 0.2250(6) -0.0645(5) 0.1606(6) 0.0168(13) Uani 1 1 d .
C20 C 0.1241(6) -0.1162(5) 0.1486(6) 0.0201(14) Uani 1 1 d .
H20 H 0.0670 -0.1501 0.0769 0.024 Uiso 1 1 calc R
C21 C 0.1053(6) -0.1191(6) 0.2399(6) 0.0244(16) Uani 1 1 d .
H21 H 0.0361 -0.1550 0.2305 0.029 Uiso 1 1 calc R
C22 C 0.1877(6) -0.0696(6) 0.3440(6) 0.0234(16) Uani 1 1 d .
H22 H 0.1749 -0.0708 0.4064 0.028 Uiso 1 1 calc R
C23 C 0.2893(7) -0.0179(6) 0.3580(6) 0.0238(15) Uani 1 1 d .
H23 H 0.3461 0.0159 0.4298 0.029 Uiso 1 1 calc R
C24 C 0.3076(6) -0.0157(5) 0.2664(6) 0.0189(14) Uani 1 1 d .
H24 H 0.3774 0.0195 0.2762 0.023 Uiso 1 1 calc R
Sn2 Sn 0.68156(4) 0.18388(3) 0.25285(4) 0.01411(13) Uani 1 1 d .
C25 C 0.8504(6) 0.1907(5) 0.3921(6) 0.0185(14) Uani 1 1 d .
C26 C 0.9238(6) 0.1232(6) 0.3924(6) 0.0226(15) Uani 1 1 d .
H26 H 0.9001 0.0740 0.3284 0.027 Uiso 1 1 calc R
C27 C 1.0314(6) 0.1272(6) 0.4854(7) 0.0305(18) Uani 1 1 d .
H27 H 1.0817 0.0815 0.4848 0.037 Uiso 1 1 calc R
C28 C 1.0648(7) 0.1975(6) 0.5784(7) 0.0301(18) Uani 1 1 d .
H28 H 1.1385 0.2003 0.6421 0.036 Uiso 1 1 calc R
C29 C 0.9931(7) 0.2637(6) 0.5804(6) 0.0318(18) Uani 1 1 d .
H29 H 1.0170 0.3108 0.6461 0.038 Uiso 1 1 calc R
C30 C 0.8861(6) 0.2629(6) 0.4880(6) 0.0253(16) Uani 1 1 d .
H30 H 0.8376 0.3102 0.4892 0.030 Uiso 1 1 calc R
C31 C 0.6668(6) 0.3022(5) 0.1562(6) 0.0173(14) Uani 1 1 d .
C32 C 0.7533(6) 0.3857(5) 0.2022(6) 0.0232(15) Uani 1 1 d .
H32 H 0.8192 0.3865 0.2731 0.028 Uiso 1 1 calc R
C33 C 0.7439(7) 0.4677(6) 0.1453(7) 0.0272(17) Uani 1 1 d .
H33 H 0.8031 0.5242 0.1775 0.033 Uiso 1 1 calc R
C34 C 0.6493(8) 0.4670(6) 0.0428(7) 0.0320(18) Uani 1 1 d .
H34 H 0.6435 0.5227 0.0036 0.038 Uiso 1 1 calc R
C35 C 0.5621(7) 0.3852(6) -0.0039(7) 0.0295(17) Uani 1 1 d .
H35 H 0.4965 0.3853 -0.0747 0.035 Uiso 1 1 calc R
C36 C 0.5700(6) 0.3035(5) 0.0517(6) 0.0210(15) Uani 1 1 d .
H36 H 0.5096 0.2479 0.0192 0.025 Uiso 1 1 calc R
C37 C 0.5666(6) 0.2016(5) 0.3188(6) 0.0193(14) Uani 1 1 d .
C38 C 0.5939(6) 0.1749(6) 0.4236(6) 0.0233(15) Uani 1 1 d .
H38 H 0.6607 0.1440 0.4623 0.028 Uiso 1 1 calc R
C39 C 0.5252(6) 0.1928(6) 0.4726(6) 0.0222(15) Uani 1 1 d .
H39 H 0.5435 0.1722 0.5428 0.027 Uiso 1 1 calc R
C40 C 0.4299(6) 0.2407(5) 0.4181(6) 0.0234(15) Uani 1 1 d .
H40 H 0.3844 0.2554 0.4524 0.028 Uiso 1 1 calc R
C41 C 0.4007(6) 0.2672(6) 0.3141(6) 0.0238(16) Uani 1 1 d .
H41 H 0.3341 0.2985 0.2763 0.029 Uiso 1 1 calc R
C42 C 0.4684(6) 0.2482(5) 0.2643(6) 0.0229(15) Uani 1 1 d .
H42 H 0.4480 0.2670 0.1929 0.027 Uiso 1 1 calc R
C45 C 0.1286(11) 0.6119(9) 0.1757(14) 0.087(5) Uani 1 1 d .
H45A H 0.0845 0.6605 0.1282 0.104 Uiso 1 1 calc R
H45B H 0.0827 0.5782 0.2058 0.104 Uiso 1 1 calc R
C44 C 0.1615(9) 0.5354(8) 0.1105(9) 0.050(3) Uani 1 1 d .
H44A H 0.1055 0.4725 0.0792 0.060 Uiso 1 1 calc R
H44B H 0.1680 0.5634 0.0492 0.060 Uiso 1 1 calc R
C43 C 0.2751(10) 0.5186(10) 0.2000(9) 0.062(3) Uani 1 1 d .
H43A H 0.2646 0.4678 0.2433 0.075 Uiso 1 1 calc R
H43B H 0.3214 0.4935 0.1666 0.075 Uiso 1 1 calc R
O1 O 0.3314(7) 0.6099(6) 0.2701(8) 0.071(2) Uani 1 1 d .
C46 C 0.2455(9) 0.6636(8) 0.2696(8) 0.047(2) Uani 1 1 d .
H46A H 0.2597 0.7337 0.2580 0.057 Uiso 1 1 calc R
H46B H 0.2467 0.6657 0.3425 0.057 Uiso 1 1 calc R
C48 C 0.7243(9) 0.5983(7) 0.3973(10) 0.052(3) Uani 1 1 d .
H48A H 0.7297 0.6093 0.3295 0.063 Uiso 1 1 calc R
H48B H 0.7233 0.6636 0.4360 0.063 Uiso 1 1 calc R
C49 C 0.6184(9) 0.5213(8) 0.3686(10) 0.055(3) Uani 1 1 d .
H49A H 0.5486 0.5540 0.3473 0.066 Uiso 1 1 calc R
H49B H 0.6034 0.4668 0.3076 0.066 Uiso 1 1 calc R
C50 C 0.6566(9) 0.4826(8) 0.4781(9) 0.051(3) Uani 1 1 d .
H50A H 0.6317 0.5229 0.5247 0.061 Uiso 1 1 calc R
H50B H 0.6214 0.4115 0.4646 0.061 Uiso 1 1 calc R
O2 O 0.7801(6) 0.4901(5) 0.5350(7) 0.059(2) Uani 1 1 d .
C47 C 0.8204(9) 0.5459(8) 0.4737(8) 0.047(2) Uani 1 1 d .
H47A H 0.8430 0.4999 0.4293 0.057 Uiso 1 1 calc R
H47B H 0.8884 0.5959 0.5258 0.057 Uiso 1 1 calc R
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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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
N1 B1 N2 124.4(6) . 2_655
N1 B1 B1 118.3(8) . 2_655
N2 B1 B1 117.3(8) 2_655 2_655
B1 N1 C1 116.6(5) . .
B1 N1 Sn1 120.1(4) . .
C1 N1 Sn1 115.5(4) . .
C2 N2 B1 115.6(5) . 2_655
C2 N2 Sn2 114.3(4) . .
B1 N2 Sn2 119.8(4) 2_655 .
C6 C1 C2 118.5(6) . .
C6 C1 N1 120.0(6) . .
C2 C1 N1 121.4(6) . .
C3 C2 N2 119.2(6) . .
C3 C2 C1 117.3(6) . .
N2 C2 C1 123.4(6) . .
C4 C3 C2 122.9(6) . .
C4 C3 H3 118.5 . .
C2 C3 H3 118.5 . .
C5 C4 C3 119.1(6) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C6 C5 C4 119.7(6) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C5 C6 C1 122.4(6) . .
C5 C6 H6 118.8 . .
C1 C6 H6 118.8 . .
N1 Sn1 C7 113.7(2) . .
N1 Sn1 C19 111.9(2) . .
C7 Sn1 C19 105.8(3) . .
N1 Sn1 C13 106.9(2) . .
C7 Sn1 C13 112.5(3) . .
C19 Sn1 C13 105.7(3) . .
C12 C7 C8 118.8(6) . .
C12 C7 Sn1 119.6(5) . .
C8 C7 Sn1 121.3(5) . .
C9 C8 C7 121.1(7) . .
C9 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
C8 C9 C10 119.7(7) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C11 C10 C9 118.3(7) . .
C11 C10 H10 120.9 . .
C9 C10 H10 120.9 . .
C12 C11 C10 121.5(7) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C11 C12 C7 120.7(7) . .
C11 C12 H12 119.7 . .
C7 C12 H12 119.6 . .
C18 C13 C14 118.1(6) . .
C18 C13 Sn1 115.8(5) . .
C14 C13 Sn1 126.2(5) . .
C15 C14 C13 120.9(7) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C14 C15 C16 120.2(7) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C17 C16 C15 119.8(7) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C16 C17 C18 119.4(7) . .
C16 C17 H17 120.3 . .
C18 C17 H17 120.3 . .
C13 C18 C17 121.5(6) . .
C13 C18 H18 119.2 . .
C17 C18 H18 119.2 . .
C20 C19 C24 118.5(6) . .
C20 C19 Sn1 116.6(5) . .
C24 C19 Sn1 124.7(5) . .
C19 C20 C21 121.1(7) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C22 C21 C20 119.6(7) . .
C22 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
C21 C22 C23 120.2(7) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C22 C23 C24 119.8(7) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C19 C24 C23 120.8(6) . .
C19 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
N2 Sn2 C31 112.1(2) . .
N2 Sn2 C37 106.1(2) . .
C31 Sn2 C37 106.5(3) . .
N2 Sn2 C25 110.9(2) . .
C31 Sn2 C25 113.4(3) . .
C37 Sn2 C25 107.3(3) . .
C26 C25 C30 119.2(6) . .
C26 C25 Sn2 121.7(5) . .
C30 C25 Sn2 119.0(5) . .
C27 C26 C25 120.5(7) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C28 C27 C26 119.6(7) . .
C28 C27 H27 120.2 . .
C26 C27 H27 120.2 . .
C29 C28 C27 120.8(7) . .
C29 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
C28 C29 C30 120.9(7) . .
C28 C29 H29 119.6 . .
C30 C29 H29 119.6 . .
C29 C30 C25 119.0(7) . .
C29 C30 H30 120.5 . .
C25 C30 H30 120.5 . .
C32 C31 C36 118.4(6) . .
C32 C31 Sn2 118.6(5) . .
C36 C31 Sn2 122.9(5) . .
C33 C32 C31 120.6(7) . .
C33 C32 H32 119.7 . .
C31 C32 H32 119.7 . .
C34 C33 C32 120.1(7) . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C33 C34 C35 120.1(7) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C36 C35 C34 120.4(7) . .
C36 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
C35 C36 C31 120.3(7) . .
C35 C36 H36 119.9 . .
C31 C36 H36 119.9 . .
C38 C37 C42 118.2(6) . .
C38 C37 Sn2 120.0(5) . .
C42 C37 Sn2 121.6(5) . .
C39 C38 C37 121.2(7) . .
C39 C38 H38 119.4 . .
C37 C38 H38 119.4 . .
C40 C39 C38 119.5(7) . .
C40 C39 H39 120.2 . .
C38 C39 H39 120.2 . .
C41 C40 C39 120.3(7) . .
C41 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
C40 C41 C42 120.3(7) . .
C40 C41 H41 119.8 . .
C42 C41 H41 119.8 . .
C41 C42 C37 120.5(7) . .
C41 C42 H42 119.8 . .
C37 C42 H42 119.8 . .
C46 C45 C44 102.5(9) . .
C46 C45 H45A 111.3 . .
C44 C45 H45A 111.3 . .
C46 C45 H45B 111.3 . .
C44 C45 H45B 111.3 . .
H45A C45 H45B 109.2 . .
C43 C44 C45 100.8(9) . .
C43 C44 H44A 111.6 . .
C45 C44 H44A 111.6 . .
C43 C44 H44B 111.6 . .
C45 C44 H44B 111.6 . .
H44A C44 H44B 109.4 . .
O1 C43 C44 108.3(10) . .
O1 C43 H43A 110.0 . .
C44 C43 H43A 110.0 . .
O1 C43 H43B 110.0 . .
C44 C43 H43B 110.0 . .
H43A C43 H43B 108.4 . .
C43 O1 C46 106.6(8) . .
O1 C46 C45 109.1(9) . .
O1 C46 H46A 109.9 . .
C45 C46 H46A 109.9 . .
O1 C46 H46B 109.9 . .
C45 C46 H46B 109.9 . .
H46A C46 H46B 108.3 . .
C47 C48 C49 101.1(8) . .
C47 C48 H48A 111.6 . .
C49 C48 H48A 111.6 . .
C47 C48 H48B 111.6 . .
C49 C48 H48B 111.6 . .
H48A C48 H48B 109.4 . .
C50 C49 C48 101.0(9) . .
C50 C49 H49A 111.6 . .
C48 C49 H49A 111.6 . .
C50 C49 H49B 111.6 . .
C48 C49 H49B 111.6 . .
H49A C49 H49B 109.4 . .
O2 C50 C49 108.6(9) . .
O2 C50 H50A 110.0 . .
C49 C50 H50A 110.0 . .
O2 C50 H50B 110.0 . .
C49 C50 H50B 110.0 . .
H50A C50 H50B 108.3 . .
C47 O2 C50 107.1(8) . .
O2 C47 C48 107.9(8) . .
O2 C47 H47A 110.1 . .
C48 C47 H47A 110.1 . .
O2 C47 H47B 110.1 . .
C48 C47 H47B 110.1 . .
H47A C47 H47B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 N1 1.389(10) .
B1 N2 1.452(9) 2_655
B1 B1 1.646(14) 2_655
N1 C1 1.452(8) .
N1 Sn1 2.068(5) .
N2 C2 1.428(8) .
N2 B1 1.452(9) 2_655
N2 Sn2 2.077(5) .
C1 C6 1.400(9) .
C1 C2 1.429(9) .
C2 C3 1.397(9) .
C3 C4 1.392(9) .
C3 H3 0.9500 .
C4 C5 1.380(10) .
C4 H4 0.9500 .
C5 C6 1.378(9) .
C5 H5 0.9500 .
C6 H6 0.9500 .
Sn1 C7 2.135(7) .
Sn1 C19 2.141(6) .
Sn1 C13 2.150(6) .
C7 C12 1.388(10) .
C7 C8 1.389(10) .
C8 C9 1.382(11) .
C8 H8 0.9500 .
C9 C10 1.415(12) .
C9 H9 0.9500 .
C10 C11 1.387(12) .
C10 H10 0.9500 .
C11 C12 1.365(10) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.385(10) .
C13 C14 1.393(10) .
C14 C15 1.379(10) .
C14 H14 0.9500 .
C15 C16 1.386(11) .
C15 H15 0.9500 .
C16 C17 1.382(10) .
C16 H16 0.9500 .
C17 C18 1.390(10) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.389(10) .
C19 C24 1.390(10) .
C20 C21 1.392(10) .
C20 H20 0.9500 .
C21 C22 1.378(11) .
C21 H21 0.9500 .
C22 C23 1.387(11) .
C22 H22 0.9500 .
C23 C24 1.392(10) .
C23 H23 0.9500 .
C24 H24 0.9500 .
Sn2 C31 2.131(6) .
Sn2 C37 2.136(7) .
Sn2 C25 2.139(7) .
C25 C26 1.391(10) .
C25 C30 1.411(10) .
C26 C27 1.387(10) .
C26 H26 0.9500 .
C27 C28 1.375(12) .
C27 H27 0.9500 .
C28 C29 1.369(12) .
C28 H28 0.9500 .
C29 C30 1.385(10) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.396(10) .
C31 C36 1.405(10) .
C32 C33 1.392(10) .
C32 H32 0.9500 .
C33 C34 1.371(12) .
C33 H33 0.9500 .
C34 C35 1.386(12) .
C34 H34 0.9500 .
C35 C36 1.380(10) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.396(10) .
C37 C42 1.402(10) .
C38 C39 1.393(10) .
C38 H38 0.9500 .
C39 C40 1.384(10) .
C39 H39 0.9500 .
C40 C41 1.380(11) .
C40 H40 0.9500 .
C41 C42 1.392(10) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C45 C46 1.521(16) .
C45 C44 1.528(16) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C44 C43 1.482(14) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C43 O1 1.392(13) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
O1 C46 1.403(12) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C48 C47 1.501(15) .
C48 C49 1.541(14) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.500(15) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 O2 1.438(12) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
O2 C47 1.428(13) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N2 B1 N1 C1 158.4(6) 2_655
B1 B1 N1 C1 -22.5(10) 2_655
N2 B1 N1 Sn1 -53.9(8) 2_655
B1 B1 N1 Sn1 125.3(7) 2_655
B1 N1 C1 C6 -152.7(6) .
Sn1 N1 C1 C6 58.0(7) .
B1 N1 C1 C2 25.0(9) .
Sn1 N1 C1 C2 -124.2(6) .
B1 N2 C2 C3 157.6(6) 2_655
Sn2 N2 C2 C3 -57.2(7) .
B1 N2 C2 C1 -18.9(9) 2_655
Sn2 N2 C2 C1 126.3(6) .
C6 C1 C2 C3 -2.3(9) .
N1 C1 C2 C3 179.9(6) .
C6 C1 C2 N2 174.2(6) .
N1 C1 C2 N2 -3.6(10) .
N2 C2 C3 C4 -175.9(6) .
C1 C2 C3 C4 0.8(10) .
C2 C3 C4 C5 1.8(10) .
C3 C4 C5 C6 -2.8(10) .
C4 C5 C6 C1 1.2(10) .
C2 C1 C6 C5 1.4(10) .
N1 C1 C6 C5 179.2(6) .
B1 N1 Sn1 C7 89.4(5) .
C1 N1 Sn1 C7 -122.6(4) .
B1 N1 Sn1 C19 -150.8(5) .
C1 N1 Sn1 C19 -2.7(5) .
B1 N1 Sn1 C13 -35.4(5) .
C1 N1 Sn1 C13 112.6(5) .
N1 Sn1 C7 C12 -134.6(5) .
C19 Sn1 C7 C12 102.2(6) .
C13 Sn1 C7 C12 -12.8(6) .
N1 Sn1 C7 C8 51.7(6) .
C19 Sn1 C7 C8 -71.5(6) .
C13 Sn1 C7 C8 173.5(5) .
C12 C7 C8 C9 0.8(11) .
Sn1 C7 C8 C9 174.5(6) .
C7 C8 C9 C10 -0.3(12) .
C8 C9 C10 C11 -0.7(11) .
C9 C10 C11 C12 1.4(11) .
C10 C11 C12 C7 -1.0(11) .
C8 C7 C12 C11 -0.1(10) .
Sn1 C7 C12 C11 -174.0(5) .
N1 Sn1 C13 C18 -133.6(5) .
C7 Sn1 C13 C18 100.9(5) .
C19 Sn1 C13 C18 -14.1(6) .
N1 Sn1 C13 C14 45.1(6) .
C7 Sn1 C13 C14 -80.4(6) .
C19 Sn1 C13 C14 164.5(6) .
C18 C13 C14 C15 -0.5(10) .
Sn1 C13 C14 C15 -179.1(5) .
C13 C14 C15 C16 -1.1(11) .
C14 C15 C16 C17 1.6(11) .
C15 C16 C17 C18 -0.6(11) .
C14 C13 C18 C17 1.4(10) .
Sn1 C13 C18 C17 -179.8(5) .
C16 C17 C18 C13 -0.9(11) .
N1 Sn1 C19 C20 -137.3(5) .
C7 Sn1 C19 C20 -13.0(6) .
C13 Sn1 C19 C20 106.6(5) .
N1 Sn1 C19 C24 48.6(6) .
C7 Sn1 C19 C24 173.0(6) .
C13 Sn1 C19 C24 -67.4(6) .
C24 C19 C20 C21 0.2(10) .
Sn1 C19 C20 C21 -174.2(5) .
C19 C20 C21 C22 0.3(11) .
C20 C21 C22 C23 -0.6(11) .
C21 C22 C23 C24 0.3(11) .
C20 C19 C24 C23 -0.5(10) .
Sn1 C19 C24 C23 173.5(5) .
C22 C23 C24 C19 0.3(11) .
C2 N2 Sn2 C31 -154.9(4) .
B1 N2 Sn2 C31 -11.2(5) 2_655
C2 N2 Sn2 C37 -39.0(5) .
B1 N2 Sn2 C37 104.6(5) 2_655
C2 N2 Sn2 C25 77.2(5) .
B1 N2 Sn2 C25 -139.1(5) 2_655
N2 Sn2 C25 C26 20.3(6) .
C31 Sn2 C25 C26 -106.9(6) .
C37 Sn2 C25 C26 135.8(6) .
N2 Sn2 C25 C30 -157.0(5) .
C31 Sn2 C25 C30 75.8(6) .
C37 Sn2 C25 C30 -41.5(6) .
C30 C25 C26 C27 -0.5(11) .
Sn2 C25 C26 C27 -177.8(6) .
C25 C26 C27 C28 0.9(12) .
C26 C27 C28 C29 0.1(12) .
C27 C28 C29 C30 -1.4(13) .
C28 C29 C30 C25 1.7(12) .
C26 C25 C30 C29 -0.7(11) .
Sn2 C25 C30 C29 176.6(6) .
N2 Sn2 C31 C32 -141.9(5) .
C37 Sn2 C31 C32 102.5(6) .
C25 Sn2 C31 C32 -15.3(6) .
N2 Sn2 C31 C36 43.0(6) .
C37 Sn2 C31 C36 -72.7(6) .
C25 Sn2 C31 C36 169.5(5) .
C36 C31 C32 C33 -0.5(10) .
Sn2 C31 C32 C33 -175.9(6) .
C31 C32 C33 C34 -0.2(11) .
C32 C33 C34 C35 0.8(12) .
C33 C34 C35 C36 -0.5(12) .
C34 C35 C36 C31 -0.3(11) .
C32 C31 C36 C35 0.8(10) .
Sn2 C31 C36 C35 176.0(6) .
N2 Sn2 C37 C38 93.1(6) .
C31 Sn2 C37 C38 -147.3(6) .
C25 Sn2 C37 C38 -25.5(6) .
N2 Sn2 C37 C42 -92.9(6) .
C31 Sn2 C37 C42 26.8(6) .
C25 Sn2 C37 C42 148.5(6) .
C42 C37 C38 C39 0.8(11) .
Sn2 C37 C38 C39 175.0(5) .
C37 C38 C39 C40 -2.0(11) .
C38 C39 C40 C41 2.4(11) .
C39 C40 C41 C42 -1.6(11) .
C40 C41 C42 C37 0.3(11) .
C38 C37 C42 C41 0.1(11) .
Sn2 C37 C42 C41 -174.0(5) .
C46 C45 C44 C43 26.8(13) .
C45 C44 C43 O1 -36.6(13) .
C44 C43 O1 C46 31.3(13) .
C43 O1 C46 C45 -12.2(13) .
C44 C45 C46 O1 -10.3(13) .
C47 C48 C49 C50 36.4(10) .
C48 C49 C50 O2 -28.8(11) .
C49 C50 O2 C47 8.8(11) .
C50 O2 C47 C48 16.1(10) .
C49 C48 C47 O2 -33.3(10) .
