#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/56/4315606.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_4315606
loop_
_publ_author_name
'Soumya Sarkar'
'Kevin P. McGowan'
'Jeffrey A. Culver'
'Adam R. Carlson'
'Jürgen Koller'
'Andrew J. Peloquin'
'Melanie K. Veige'
'Khalil A. Abboud'
'Adam S. Veige'
_publ_section_title
;
 NCN Trianionic Pincer Ligand Precursors: Synthesis of Bimetallic,
 Chelating Diamide, and Pincer Group IV Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5143
_journal_page_last               5156
_journal_paper_doi               10.1021/ic100232s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C38 H60 N2 Sn2'
_chemical_formula_weight         782.26
_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
_audit_update_record
;
2008-08-26 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.706(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0126(6)
_cell_length_b                   20.1984(10)
_cell_length_c                   14.9236(7)
_cell_measurement_reflns_used    302
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     3840.8(3)
_computing_cell_refinement
'Bruker SMART v5.624 & SAINT 6.36a (Bruker 1998)'
_computing_data_collection       'Bruker SMART v5.624 (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL v6.14 (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       '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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25592
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  0.8571
_exptl_absorpt_correction_T_min  0.8259
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.12 (Bruker 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0287P)²+1.5525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                7781
_reflns_number_total             8782
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic100232s_si_001_03.cif
_cod_data_source_block           culver1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315606
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 0.028217(11) 0.133354(6) 0.327352(9) 0.02502(4) Uani 1 1 d . . .
Sn2 Sn -0.462021(11) 0.188165(7) -0.120273(10) 0.02952(5) Uani 1 1 d . . .
N1 N -0.05698(14) 0.07506(8) 0.22626(11) 0.0264(4) Uani 1 1 d . . .
N2 N -0.48503(13) 0.22121(8) 0.00423(11) 0.0256(3) Uani 1 1 d . . .
C1 C -0.23848(17) 0.15211(10) 0.10254(13) 0.0280(4) Uani 1 1 d . . .
H1A H -0.2702 0.1103 0.1082 0.034 Uiso 1 1 calc R . .
C2 C -0.13083(16) 0.15484(10) 0.10678(13) 0.0262(4) Uani 1 1 d . . .
C3 C -0.08589(17) 0.21563(11) 0.09557(14) 0.0313(5) Uani 1 1 d . . .
H3A H -0.0128 0.2184 0.0964 0.038 Uiso 1 1 calc R . .
C4 C -0.14731(19) 0.27288(11) 0.08301(15) 0.0366(5) Uani 1 1 d . . .
H4A H -0.1160 0.3145 0.0756 0.044 Uiso 1 1 calc R . .
C5 C -0.25368(19) 0.26891(11) 0.08133(15) 0.0357(5) Uani 1 1 d . . .
H5A H -0.2949 0.3081 0.0739 0.043 Uiso 1 1 calc R . .
C6 C -0.30117(17) 0.20820(11) 0.09038(14) 0.0312(5) Uani 1 1 d . . .
C7 C -0.06505(17) 0.09287(10) 0.12964(14) 0.0296(4) Uani 1 1 d . . .
H7A H -0.0975 0.0559 0.0902 0.035 Uiso 1 1 calc R . .
H7B H 0.0060 0.1005 0.1175 0.035 Uiso 1 1 calc R . .
C8 C -0.07711(16) 0.00749(10) 0.24615(13) 0.0265(4) Uani 1 1 d . . .
C9 C -0.00709(18) -0.04335(10) 0.23342(14) 0.0325(5) Uani 1 1 d . . .
C10 C -0.0308(2) -0.10871(11) 0.25232(16) 0.0422(6) Uani 1 1 d . . .
H10A H 0.0149 -0.1434 0.2422 0.051 Uiso 1 1 calc R . .
C11 C -0.1197(2) -0.12365(11) 0.28561(17) 0.0443(6) Uani 1 1 d . . .
H11A H -0.1350 -0.1684 0.2977 0.053 Uiso 1 1 calc R . .
C12 C -0.1861(2) -0.07387(11) 0.30119(15) 0.0381(5) Uani 1 1 d . . .
H12A H -0.2461 -0.0846 0.3256 0.046 Uiso 1 1 calc R . .
C13 C -0.16707(17) -0.00765(10) 0.28184(14) 0.0295(4) Uani 1 1 d . . .
C14 C -0.24364(17) 0.04530(12) 0.29925(15) 0.0343(5) Uani 1 1 d . . .
H14A H -0.2212 0.0882 0.2758 0.041 Uiso 1 1 calc R . .
C15 C -0.3557(2) 0.03126(15) 0.24807(19) 0.0515(7) Uani 1 1 d . . .
H15A H -0.3563 0.0256 0.1828 0.077 Uiso 1 1 calc R . .
H15B H -0.4011 0.0685 0.2564 0.077 Uiso 1 1 calc R . .
H15C H -0.3814 -0.0092 0.2722 0.077 Uiso 1 1 calc R . .
C16 C -0.2417(2) 0.05412(13) 0.40177(17) 0.0452(6) Uani 1 1 d . . .
H16A H -0.1697 0.0632 0.4341 0.068 Uiso 1 1 calc R . .
H16B H -0.2671 0.0136 0.4261 0.068 Uiso 1 1 calc R . .
H16C H -0.2871 0.0913 0.4105 0.068 Uiso 1 1 calc R . .
C17 C 0.09439(19) -0.02921(12) 0.20230(16) 0.0402(5) Uani 1 1 d . . .
H17A H 0.1003 0.0199 0.1967 0.048 Uiso 1 1 calc R . .
C18 C 0.1906(2) -0.05277(17) 0.2718(2) 0.0608(8) Uani 1 1 d . . .
H18A H 0.1891 -0.0338 0.3320 0.091 Uiso 1 1 calc R . .
H18B H 0.2546 -0.0384 0.2523 0.091 Uiso 1 1 calc R . .
H18C H 0.1898 -0.1012 0.2758 0.091 Uiso 1 1 calc R . .
C19 C 0.0955(3) -0.05890(17) 0.10847(19) 0.0631(8) Uani 1 1 d . . .
H19A H 0.0340 -0.0433 0.0643 0.095 Uiso 1 1 calc R . .
H19B H 0.0936 -0.1073 0.1123 0.095 Uiso 1 1 calc R . .
H19C H 0.1595 -0.0451 0.0886 0.095 Uiso 1 1 calc R . .
C20 C -0.41701(18) 0.20288(14) 0.09076(16) 0.0415(6) Uani 1 1 d . . .
H20A H -0.4329 0.1567 0.1057 0.050 Uiso 1 1 calc R . .
H20B H -0.4332 0.2318 0.1397 0.050 Uiso 1 1 calc R . .
C21 C -0.58791(16) 0.24208(9) 0.01250(13) 0.0248(4) Uani 1 1 d . . .
C22 C -0.61004(17) 0.31084(10) 0.00842(14) 0.0274(4) Uani 1 1 d . . .
C23 C -0.70923(18) 0.33182(11) 0.01823(15) 0.0339(5) Uani 1 1 d . . .
H23A H -0.7242 0.3779 0.0169 0.041 Uiso 1 1 calc R . .
C24 C -0.78620(18) 0.28762(12) 0.02980(16) 0.0362(5) Uani 1 1 d . . .
H24A H -0.8533 0.3031 0.0362 0.043 Uiso 1 1 calc R . .
C25 C -0.76473(18) 0.22035(11) 0.03202(15) 0.0334(5) Uani 1 1 d . . .
H25A H -0.8181 0.1898 0.0391 0.040 Uiso 1 1 calc R . .
C26 C -0.66648(17) 0.19662(10) 0.02404(14) 0.0275(4) Uani 1 1 d . . .
C27 C -0.64633(18) 0.12235(10) 0.03174(16) 0.0321(5) Uani 1 1 d . . .
H27A H -0.5755 0.1139 0.0178 0.038 Uiso 1 1 calc R . .
C28 C -0.7263(3) 0.08240(13) -0.0364(2) 0.0566(7) Uani 1 1 d . . .
H28A H -0.7269 0.0980 -0.0986 0.085 Uiso 1 1 calc R . .
H28B H -0.7962 0.0881 -0.0225 0.085 Uiso 1 1 calc R . .
H28C H -0.7070 0.0354 -0.0316 0.085 Uiso 1 1 calc R . .
C29 C -0.6440(2) 0.09846(12) 0.12918(17) 0.0466(6) Uani 1 1 d . . .
H29A H -0.5923 0.1243 0.1721 0.070 Uiso 1 1 calc R . .
H29B H -0.6246 0.0515 0.1342 0.070 Uiso 1 1 calc R . .
H29C H -0.7135 0.1043 0.1438 0.070 Uiso 1 1 calc R . .
C30 C -0.52735(19) 0.36113(10) -0.00285(17) 0.0350(5) Uani 1 1 d . . .
H30A H -0.4676 0.3363 -0.0199 0.042 Uiso 1 1 calc R . .
C31 C -0.5669(2) 0.41064(15) -0.0795(2) 0.0597(8) Uani 1 1 d . . .
H31A H -0.5939 0.3866 -0.1365 0.090 Uiso 1 1 calc R . .
H31B H -0.5090 0.4395 -0.0879 0.090 Uiso 1 1 calc R . .
H31C H -0.6231 0.4375 -0.0634 0.090 Uiso 1 1 calc R . .
C32 C -0.4847(3) 0.39698(15) 0.0874(2) 0.0601(8) Uani 1 1 d . . .
H32A H -0.4598 0.3643 0.1355 0.090 Uiso 1 1 calc R . .
H32B H -0.5405 0.4237 0.1044 0.090 Uiso 1 1 calc R . .
H32C H -0.4264 0.4258 0.0800 0.090 Uiso 1 1 calc R . .
C33 C 0.1626(2) 0.16760(13) 0.27947(17) 0.0429(6) Uani 1 1 d . . .
H33A H 0.2053 0.1296 0.2685 0.064 Uiso 1 1 calc R . .
H33B H 0.2043 0.1966 0.3256 0.064 Uiso 1 1 calc R . .
H33C H 0.1399 0.1923 0.2223 0.064 Uiso 1 1 calc R . .
C34 C 0.0628(2) 0.06644(12) 0.43992(16) 0.0416(6) Uani 1 1 d . . .
H34A H -0.0026 0.0532 0.4580 0.062 Uiso 1 1 calc R . .
H34B H 0.1089 0.0882 0.4916 0.062 Uiso 1 1 calc R . .
H34C H 0.0978 0.0271 0.4219 0.062 Uiso 1 1 calc R . .
C35 C -0.0660(2) 0.21548(12) 0.35087(18) 0.0457(6) Uani 1 1 d . . .
H35A H -0.1275 0.1994 0.3729 0.069 Uiso 1 1 calc R . .
H35B H -0.0891 0.2400 0.2936 0.069 Uiso 1 1 calc R . .
H35C H -0.0248 0.2448 0.3969 0.069 Uiso 1 1 calc R . .
C36 C -0.4279(2) 0.08440(13) -0.1105(2) 0.0553(7) Uani 1 1 d . . .
H36A H -0.4872 0.0606 -0.0943 0.083 Uiso 1 1 calc R . .
H36B H -0.3648 0.0768 -0.0632 0.083 Uiso 1 1 calc R . .
H36C H -0.4160 0.0682 -0.1695 0.083 Uiso 1 1 calc R . .
C37 C -0.3323(2) 0.23826(18) -0.1548(2) 0.0640(9) Uani 1 1 d . . .
H37A H -0.3471 0.2858 -0.1598 0.096 Uiso 1 1 calc R . .
H37B H -0.3202 0.2216 -0.2134 0.096 Uiso 1 1 calc R . .
H37C H -0.2697 0.2305 -0.1070 0.096 Uiso 1 1 calc R . .
C38 C -0.6046(2) 0.21089(14) -0.21292(17) 0.0439(6) Uani 1 1 d . . .
H38A H -0.6156 0.2589 -0.2146 0.066 Uiso 1 1 calc R . .
H38B H -0.6633 0.1891 -0.1926 0.066 Uiso 1 1 calc R . .
H38C H -0.6008 0.1951 -0.2742 0.066 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'
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
N1 Sn1 C34 102.22(8) . . ?
N1 Sn1 C33 107.27(9) . . ?
C34 Sn1 C33 114.41(10) . . ?
N1 Sn1 C35 108.91(9) . . ?
C34 Sn1 C35 113.55(11) . . ?
C33 Sn1 C35 109.90(11) . . ?
N2 Sn2 C37 109.52(10) . . ?
N2 Sn2 C38 104.47(8) . . ?
C37 Sn2 C38 111.83(12) . . ?
N2 Sn2 C36 108.85(9) . . ?
C37 Sn2 C36 108.64(13) . . ?
C38 Sn2 C36 113.39(11) . . ?
C8 N1 C7 117.20(16) . . ?
C8 N1 Sn1 119.25(12) . . ?
C7 N1 Sn1 120.09(13) . . ?
C21 N2 C20 114.11(16) . . ?
C21 N2 Sn2 118.96(12) . . ?
C20 N2 Sn2 123.06(14) . . ?
C6 C1 C2 122.3(2) . . ?
C6 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C3 C2 C1 118.43(19) . . ?
C3 C2 C7 121.76(19) . . ?
C1 C2 C7 119.68(19) . . ?
C2 C3 C4 120.4(2) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C1 C6 C5 118.1(2) . . ?
C1 C6 C20 120.1(2) . . ?
C5 C6 C20 121.7(2) . . ?
N1 C7 C2 110.35(16) . . ?
N1 C7 H7A 109.6 . . ?
C2 C7 H7A 109.6 . . ?
N1 C7 H7B 109.6 . . ?
C2 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C13 119.98(19) . . ?
C9 C8 N1 121.03(19) . . ?
C13 C8 N1 118.97(18) . . ?
C10 C9 C8 119.1(2) . . ?
C10 C9 C17 118.8(2) . . ?
C8 C9 C17 122.1(2) . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 121.3(2) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C12 C13 C8 118.6(2) . . ?
C12 C13 C14 119.1(2) . . ?
C8 C13 C14 122.25(18) . . ?
C13 C14 C15 112.1(2) . . ?
C13 C14 C16 111.92(18) . . ?
C15 C14 C16 109.9(2) . . ?
C13 C14 H14A 107.6 . . ?
C15 C14 H14A 107.6 . . ?
C16 C14 H14A 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 C19 112.2(2) . . ?
C9 C17 C18 112.2(2) . . ?
C19 C17 C18 110.0(2) . . ?
C9 C17 H17A 107.4 . . ?
C19 C17 H17A 107.4 . . ?
C18 C17 H17A 107.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C6 113.90(18) . . ?
N2 C20 H20A 108.8 . . ?
C6 C20 H20A 108.8 . . ?
N2 C20 H20B 108.8 . . ?
C6 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C26 C21 C22 119.81(19) . . ?
C26 C21 N2 122.16(17) . . ?
C22 C21 N2 118.03(18) . . ?
C23 C22 C21 118.5(2) . . ?
C23 C22 C30 120.12(18) . . ?
C21 C22 C30 121.31(19) . . ?
C24 C23 C22 121.9(2) . . ?
C24 C23 H23A 119.1 . . ?
C22 C23 H23A 119.1 . . ?
C23 C24 C25 119.3(2) . . ?
C23 C24 H24A 120.3 . . ?
C25 C24 H24A 120.3 . . ?
C24 C25 C26 121.3(2) . . ?
C24 C25 H25A 119.4 . . ?
C26 C25 H25A 119.4 . . ?
C25 C26 C21 119.15(19) . . ?
C25 C26 C27 118.6(2) . . ?
C21 C26 C27 122.17(19) . . ?
C26 C27 C29 110.68(18) . . ?
C26 C27 C28 112.7(2) . . ?
C29 C27 C28 110.2(2) . . ?
C26 C27 H27A 107.7 . . ?
C29 C27 H27A 107.7 . . ?
C28 C27 H27A 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 C31 112.5(2) . . ?
C22 C30 C32 111.0(2) . . ?
C31 C30 C32 110.9(2) . . ?
C22 C30 H30A 107.4 . . ?
C31 C30 H30A 107.4 . . ?
C32 C30 H30A 107.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Sn1 C33 H33A 109.5 . . ?
Sn1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Sn1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Sn1 C34 H34A 109.5 . . ?
Sn1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Sn1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Sn1 C35 H35A 109.5 . . ?
Sn1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Sn1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Sn2 C36 H36A 109.5 . . ?
Sn2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Sn2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Sn2 C37 H37A 109.5 . . ?
Sn2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Sn2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Sn2 C38 H38A 109.5 . . ?
Sn2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Sn2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 N1 2.0525(17) . ?
Sn1 C34 2.132(2) . ?
Sn1 C33 2.134(2) . ?
Sn1 C35 2.134(2) . ?
Sn2 N2 2.0526(16) . ?
Sn2 C37 2.119(3) . ?
Sn2 C38 2.127(2) . ?
Sn2 C36 2.141(3) . ?
N1 C8 1.432(2) . ?
N1 C7 1.469(2) . ?
N2 C21 1.432(3) . ?
N2 C20 1.458(3) . ?
C1 C6 1.386(3) . ?
C1 C2 1.390(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.385(3) . ?
C2 C7 1.516(3) . ?
C3 C4 1.397(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.392(3) . ?
C5 H5A 0.9500 . ?
C6 C20 1.512(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.411(3) . ?
C8 C13 1.414(3) . ?
C9 C10 1.397(3) . ?
C9 C17 1.513(3) . ?
C10 C11 1.383(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.376(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.401(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.520(3) . ?
C14 C15 1.529(3) . ?
C14 C16 1.536(3) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.526(4) . ?
C17 C18 1.531(3) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.411(3) . ?
C21 C22 1.417(3) . ?
C22 C23 1.394(3) . ?
C22 C30 1.514(3) . ?
C23 C24 1.378(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.386(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.393(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.523(3) . ?
C27 C29 1.527(3) . ?
C27 C28 1.529(3) . ?
C27 H27A 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.528(3) . ?
C30 C32 1.531(4) . ?
C30 H30A 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660987
