#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/46/7014685.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_7014685
loop_
_publ_author_name
'Phomphrai, Khamphee'
'Pongchan-O, Chatyapha'
'Thumrongpatanaraks, Wipavee'
'Sangtrirutnugul, Preeyanuch'
'Kongsaeree, Palangpon'
'Pohmakotr, Manat'
_publ_section_title
;
 Synthesis of high-molecular-weight poly(ε-caprolactone) catalyzed by
 highly active bis(amidinate) tin(ii) complexes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2157
_journal_page_last               2159
_journal_paper_doi               10.1039/c0dt01050b
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C50 H70 N4 Sn '
_chemical_formula_sum            'C50 H70 N4 Sn'
_chemical_formula_weight         845.828
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 110.127(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9195(4)
_cell_length_b                   16.3981(5)
_cell_length_c                   21.0942(6)
_cell_measurement_reflns_used    9254
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.407
_cell_volume                     4845.6(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.06829
_diffrn_orient_matrix_UB_12      -0.00236
_diffrn_orient_matrix_UB_13      0.02067
_diffrn_orient_matrix_UB_21      0.01655
_diffrn_orient_matrix_UB_22      0.01587
_diffrn_orient_matrix_UB_23      0.05651
_diffrn_orient_matrix_UB_31      -0.02165
_diffrn_orient_matrix_UB_32      0.04517
_diffrn_orient_matrix_UB_33      -0.00634
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18326
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1792.0
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         10680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0930P)²+3.4096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1761
_reflns_number_gt                7574
_reflns_number_total             10680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01050B.TXT
_cod_data_source_block           2e
_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.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C50 H70 N4 Sn '
_cod_database_code               7014685
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
'-X,+Y+ 1/2,-Z+ 1/2'
'+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 0.253695(19) 0.225525(17) 0.065781(13) 0.05246(12) Uani 1 1 d . . .
N1 N 0.2162(2) 0.12184(19) 0.11967(16) 0.0500(7) Uani 1 1 d . . .
N2 N 0.0970(2) 0.20768(19) 0.06888(16) 0.0488(7) Uani 1 1 d . . .
N3 N 0.4053(2) 0.2429(2) 0.15079(16) 0.0502(7) Uani 1 1 d . . .
N4 N 0.2831(2) 0.3259(2) 0.14238(16) 0.0506(7) Uani 1 1 d . . .
C1 C 0.2533(3) 0.0448(2) 0.1500(2) 0.0552(9) Uani 1 1 d . . .
C2 C 0.2943(4) -0.0091(3) 0.1164(3) 0.0695(12) Uani 1 1 d . . .
C3 C 0.3305(4) -0.0831(3) 0.1463(3) 0.0831(15) Uani 1 1 d . . .
C4 C 0.3240(4) -0.1046(3) 0.2074(3) 0.0899(17) Uani 1 1 d . . .
C5 C 0.2834(4) -0.0524(3) 0.2399(3) 0.0784(14) Uani 1 1 d . . .
C6 C 0.2482(3) 0.0238(3) 0.2130(2) 0.0643(11) Uani 1 1 d . . .
C7 C 0.2992(5) 0.0115(3) 0.0464(3) 0.0847(16) Uani 1 1 d . . .
C8 C 0.2496(10) -0.0527(7) -0.0065(4) 0.190(5) Uani 1 1 d . . .
C9 C 0.3986(7) 0.0233(8) 0.0496(5) 0.177(5) Uani 1 1 d . . .
C10 C 0.2079(4) 0.0804(3) 0.2531(3) 0.0765(13) Uani 1 1 d . . .
C11 C 0.1202(5) 0.0429(5) 0.2633(4) 0.120(2) Uani 1 1 d . . .
C12 C 0.2819(6) 0.1033(5) 0.3213(3) 0.115(2) Uani 1 1 d . . .
C13 C 0.1235(3) 0.1367(2) 0.09664(19) 0.0485(8) Uani 1 1 d . . .
C14 C -0.0024(3) 0.2268(2) 0.0348(2) 0.0511(9) Uani 1 1 d . . .
C15 C -0.0547(3) 0.2628(3) 0.0705(2) 0.0608(10) Uani 1 1 d . . .
C16 C -0.1506(4) 0.2819(3) 0.0361(3) 0.0808(15) Uani 1 1 d . . .
C17 C -0.1918(4) 0.2679(4) -0.0305(4) 0.0944(19) Uani 1 1 d . . .
C18 C -0.1398(4) 0.2355(4) -0.0663(3) 0.0842(16) Uani 1 1 d . . .
C19 C -0.0450(3) 0.2135(3) -0.0351(2) 0.0633(11) Uani 1 1 d . . .
C20 C -0.0111(4) 0.2781(3) 0.1458(3) 0.0721(13) Uani 1 1 d . . .
C21 C -0.0316(5) 0.3628(5) 0.1657(4) 0.113(2) Uani 1 1 d . . .
C22 C -0.0400(7) 0.2134(5) 0.1847(4) 0.122(3) Uani 1 1 d . . .
C23 C 0.0105(4) 0.1761(4) -0.0753(2) 0.0811(14) Uani 1 1 d . . .
C24 C -0.0041(12) 0.2195(9) -0.1391(6) 0.232(8) Uani 1 1 d . . .
C25 C -0.0129(7) 0.0862(6) -0.0880(6) 0.171(4) Uani 1 1 d . . .
C26 C 0.5034(3) 0.2269(3) 0.1645(2) 0.0559(9) Uani 1 1 d . . .
C27 C 0.5496(4) 0.2574(4) 0.1216(3) 0.0739(13) Uani 1 1 d . . .
C28 C 0.6453(5) 0.2369(5) 0.1367(4) 0.115(3) Uani 1 1 d . . .
C29 C 0.6932(5) 0.1879(6) 0.1900(5) 0.136(3) Uani 1 1 d . . .
C30 C 0.6479(4) 0.1597(4) 0.2305(4) 0.0985(19) Uani 1 1 d . . .
C31 C 0.5524(3) 0.1762(3) 0.2188(2) 0.0633(11) Uani 1 1 d . . .
C32 C 0.4972(4) 0.3101(4) 0.0602(3) 0.0920(17) Uani 1 1 d . . .
C33 C 0.4809(10) 0.2652(7) -0.0034(4) 0.169(5) Uani 1 1 d . . .
C34 C 0.5452(7) 0.3915(6) 0.0621(5) 0.166(4) Uani 1 1 d . . .
C35 C 0.5050(3) 0.1436(3) 0.2658(2) 0.0674(12) Uani 1 1 d . . .
C36 C 0.5249(5) 0.0528(4) 0.2808(4) 0.109(2) Uani 1 1 d . . .
C37 C 0.5321(6) 0.1936(6) 0.3292(3) 0.120(3) Uani 1 1 d . . .
C38 C 0.3756(3) 0.3122(3) 0.16667(19) 0.0509(9) Uani 1 1 d . . .
C39 C 0.2400(3) 0.3982(3) 0.1558(2) 0.0567(10) Uani 1 1 d . . .
C40 C 0.2370(3) 0.4137(3) 0.2202(3) 0.0674(12) Uani 1 1 d . . .
C41 C 0.1910(4) 0.4839(4) 0.2297(3) 0.0846(16) Uani 1 1 d . . .
C42 C 0.1492(4) 0.5366(3) 0.1782(4) 0.0910(18) Uani 1 1 d . . .
C43 C 0.1538(4) 0.5218(3) 0.1151(3) 0.0861(17) Uani 1 1 d . . .
C44 C 0.1984(3) 0.4534(3) 0.1024(3) 0.0692(12) Uani 1 1 d . . .
C45 C 0.2852(4) 0.3562(4) 0.2805(3) 0.0830(15) Uani 1 1 d . . .
C46 C 0.3743(5) 0.3953(5) 0.3302(3) 0.115(2) Uani 1 1 d . . .
C47 C 0.2181(6) 0.3285(6) 0.3157(4) 0.124(3) Uani 1 1 d . . .
C48 C 0.2056(5) 0.4407(3) 0.0337(3) 0.0880(17) Uani 1 1 d . . .
C49 C 0.1075(7) 0.4366(8) -0.0216(4) 0.181(5) Uani 1 1 d . . .
C50 C 0.2710(7) 0.5000(6) 0.0171(5) 0.145(3) Uani 1 1 d . . .
H3 H 0.3596 -0.1206 0.1243 0.100 Uiso 1 1 d R . .
H4 H 0.3490 -0.1561 0.2274 0.108 Uiso 1 1 d R . .
H5 H 0.2783 -0.0686 0.2823 0.094 Uiso 1 1 d R . .
H7 H 0.2619 0.0604 0.0332 0.102 Uiso 1 1 d R . .
H8A H 0.2532 -0.0370 -0.0493 0.228 Uiso 1 1 d R . .
H8B H 0.1840 -0.0544 -0.0094 0.228 Uiso 1 1 d R . .
H8C H 0.2777 -0.1057 0.0057 0.228 Uiso 1 1 d R . .
H9A H 0.3990 0.0370 0.0054 0.212 Uiso 1 1 d R . .
H9B H 0.4369 -0.0245 0.0657 0.212 Uiso 1 1 d R . .
H9C H 0.4242 0.0679 0.0799 0.212 Uiso 1 1 d R . .
H10 H 0.1881 0.1295 0.2272 0.092 Uiso 1 1 d R . .
H11A H 0.0941 0.0792 0.2882 0.144 Uiso 1 1 d R . .
H11B H 0.1383 -0.0074 0.2877 0.144 Uiso 1 1 d R . .
H11C H 0.0732 0.0323 0.2198 0.144 Uiso 1 1 d R . .
H12A H 0.2549 0.1399 0.3453 0.138 Uiso 1 1 d R . .
H12B H 0.3359 0.1288 0.3145 0.138 Uiso 1 1 d R . .
H12C H 0.3021 0.0542 0.3470 0.138 Uiso 1 1 d R . .
H13 H 0.0763 0.0983 0.0991 0.058 Uiso 1 1 d R . .
H16 H -0.1872 0.3076 0.0600 0.097 Uiso 1 1 d R . .
H17 H -0.2590 0.2779 -0.0513 0.113 Uiso 1 1 d R . .
H18 H -0.1682 0.2292 -0.1143 0.101 Uiso 1 1 d R . .
H20 H 0.0567 0.2726 0.1574 0.087 Uiso 1 1 d R . .
H21A H -0.0026 0.3710 0.2135 0.135 Uiso 1 1 d R . .
H21B H -0.0995 0.3690 0.1528 0.135 Uiso 1 1 d R . .
H21C H -0.0072 0.4024 0.1423 0.135 Uiso 1 1 d R . .
H22A H -0.0118 0.2233 0.2324 0.147 Uiso 1 1 d R . .
H22B H -0.0189 0.1615 0.1741 0.147 Uiso 1 1 d R . .
H22C H -0.1083 0.2132 0.1721 0.147 Uiso 1 1 d R . .
H23 H 0.0776 0.1810 -0.0506 0.097 Uiso 1 1 d R . .
H24A H 0.0331 0.1925 -0.1621 0.278 Uiso 1 1 d R . .
H24B H 0.0092 0.2769 -0.1368 0.278 Uiso 1 1 d R . .
H24C H -0.0707 0.2106 -0.1633 0.278 Uiso 1 1 d R . .
H25A H 0.0216 0.0618 -0.1140 0.205 Uiso 1 1 d R . .
H25B H -0.0802 0.0813 -0.1120 0.205 Uiso 1 1 d R . .
H25C H 0.0031 0.0590 -0.0453 0.205 Uiso 1 1 d R . .
H28 H 0.6779 0.2555 0.1073 0.138 Uiso 1 1 d R . .
H29 H 0.7594 0.1754 0.1996 0.163 Uiso 1 1 d R . .
H30 H 0.6823 0.1269 0.2689 0.118 Uiso 1 1 d R . .
H32 H 0.4344 0.3176 0.0623 0.110 Uiso 1 1 d R . .
H33A H 0.4473 0.3000 -0.0406 0.203 Uiso 1 1 d R . .
H33B H 0.4437 0.2171 -0.0046 0.203 Uiso 1 1 d R . .
H33C H 0.5412 0.2500 -0.0068 0.203 Uiso 1 1 d R . .
H34A H 0.5101 0.4226 0.0228 0.199 Uiso 1 1 d R . .
H34B H 0.6095 0.3838 0.0632 0.199 Uiso 1 1 d R . .
H34C H 0.5459 0.4203 0.1020 0.199 Uiso 1 1 d R . .
H35 H 0.4377 0.1516 0.2437 0.081 Uiso 1 1 d R . .
H36A H 0.4935 0.0343 0.3110 0.131 Uiso 1 1 d R . .
H36B H 0.5924 0.0445 0.3013 0.131 Uiso 1 1 d R . .
H36C H 0.5015 0.0225 0.2394 0.131 Uiso 1 1 d R . .
H37A H 0.5011 0.1719 0.3585 0.144 Uiso 1 1 d R . .
H37B H 0.5135 0.2495 0.3189 0.144 Uiso 1 1 d R . .
H37C H 0.6001 0.1907 0.3511 0.144 Uiso 1 1 d R . .
H38 H 0.4176 0.3525 0.1945 0.061 Uiso 1 1 d R . .
H41 H 0.1891 0.4952 0.2739 0.102 Uiso 1 1 d R . .
H42 H 0.1156 0.5834 0.1858 0.109 Uiso 1 1 d R . .
H43 H 0.1263 0.5605 0.0796 0.103 Uiso 1 1 d R . .
H45 H 0.3030 0.3079 0.2621 0.100 Uiso 1 1 d R . .
H46A H 0.4032 0.3581 0.3666 0.138 Uiso 1 1 d R . .
H46B H 0.3568 0.4445 0.3478 0.138 Uiso 1 1 d R . .
H46C H 0.4189 0.4080 0.3080 0.138 Uiso 1 1 d R . .
H47A H 0.2491 0.2925 0.3527 0.149 Uiso 1 1 d R . .
H47B H 0.1647 0.3010 0.2838 0.149 Uiso 1 1 d R . .
H47C H 0.1960 0.3761 0.3324 0.149 Uiso 1 1 d R . .
H48 H 0.2368 0.3889 0.0370 0.106 Uiso 1 1 d R . .
H49A H 0.1153 0.4273 -0.0643 0.217 Uiso 1 1 d R . .
H49B H 0.0747 0.4873 -0.0230 0.217 Uiso 1 1 d R . .
H49C H 0.0708 0.3930 -0.0124 0.217 Uiso 1 1 d R . .
H50A H 0.2734 0.4873 -0.0267 0.174 Uiso 1 1 d R . .
H50B H 0.3342 0.4981 0.0499 0.174 Uiso 1 1 d R . .
H50C H 0.2450 0.5537 0.0163 0.174 Uiso 1 1 d 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_
_diffrn_radiation_wavelength
0.71073
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 N4 102.37(12) . . ?
N1 Sn1 N3 92.74(12) . . ?
N4 Sn1 N3 57.83(11) . . ?
N1 Sn1 N2 57.92(11) . . ?
N4 Sn1 N2 91.20(11) . . ?
N3 Sn1 N2 133.23(11) . . ?
N2 C13 N1 116.6(3) . . ?
C38 N4 C39 123.4(3) . . ?
C38 N4 Sn1 94.3(3) . . ?
C39 N4 Sn1 139.9(2) . . ?
C15 C14 C19 120.0(4) . . ?
C15 C14 N2 119.7(4) . . ?
C19 C14 N2 120.2(4) . . ?
C13 N2 C14 121.3(3) . . ?
C13 N2 Sn1 88.5(2) . . ?
C14 N2 Sn1 144.2(3) . . ?
C40 C39 C44 120.5(4) . . ?
C40 C39 N4 120.8(4) . . ?
C44 C39 N4 118.7(4) . . ?
C13 N1 C1 121.3(3) . . ?
C13 N1 Sn1 95.0(2) . . ?
C1 N1 Sn1 140.7(3) . . ?
C38 N3 C26 121.9(3) . . ?
C38 N3 Sn1 88.8(2) . . ?
C26 N3 Sn1 141.5(3) . . ?
N3 C38 N4 116.9(4) . . ?
C2 C1 C6 120.2(4) . . ?
C2 C1 N1 119.8(4) . . ?
C6 C1 N1 120.0(4) . . ?
C5 C6 C1 118.0(5) . . ?
C5 C6 C10 119.2(5) . . ?
C1 C6 C10 122.8(4) . . ?
C18 C19 C14 118.4(5) . . ?
C18 C19 C23 120.5(5) . . ?
C14 C19 C23 121.1(4) . . ?
C31 C26 C27 120.3(4) . . ?
C31 C26 N3 119.3(4) . . ?
C27 C26 N3 120.2(4) . . ?
C37 C35 C31 110.5(5) . . ?
C37 C35 C36 112.0(6) . . ?
C31 C35 C36 112.5(5) . . ?
C30 C31 C26 118.5(5) . . ?
C30 C31 C35 120.1(5) . . ?
C26 C31 C35 121.3(4) . . ?
C6 C10 C11 110.9(5) . . ?
C6 C10 C12 112.3(5) . . ?
C11 C10 C12 110.0(5) . . ?
C28 C27 C26 117.3(5) . . ?
C28 C27 C32 121.0(5) . . ?
C26 C27 C32 121.7(5) . . ?
C22 C20 C21 112.1(6) . . ?
C22 C20 C15 111.0(5) . . ?
C21 C20 C15 112.8(5) . . ?
C9 C7 C8 110.6(8) . . ?
C9 C7 C2 111.3(6) . . ?
C8 C7 C2 112.2(6) . . ?
C42 C43 C44 121.3(5) . . ?
C43 C44 C39 118.5(5) . . ?
C43 C44 C48 120.0(5) . . ?
C39 C44 C48 121.5(4) . . ?
C47 C45 C46 110.9(5) . . ?
C47 C45 C40 112.9(5) . . ?
C46 C45 C40 111.0(5) . . ?
C50 C48 C44 113.8(5) . . ?
C50 C48 C49 112.3(7) . . ?
C44 C48 C49 112.0(6) . . ?
C42 C41 C40 121.6(6) . . ?
C4 C3 C2 120.6(5) . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 C7 119.2(5) . . ?
C1 C2 C7 121.4(4) . . ?
C14 C15 C16 118.6(5) . . ?
C14 C15 C20 121.4(4) . . ?
C16 C15 C20 120.0(5) . . ?
C4 C5 C6 121.8(5) . . ?
C17 C16 C15 121.4(6) . . ?
C41 C40 C39 118.2(5) . . ?
C41 C40 C45 119.9(5) . . ?
C39 C40 C45 121.8(4) . . ?
C16 C17 C18 120.2(5) . . ?
C17 C18 C19 121.3(5) . . ?
C5 C4 C3 119.9(5) . . ?
C41 C42 C43 119.9(5) . . ?
C24 C23 C19 112.5(6) . . ?
C24 C23 C25 110.8(9) . . ?
C19 C23 C25 111.0(6) . . ?
C29 C30 C31 122.1(6) . . ?
C30 C29 C28 119.5(6) . . ?
C33 C32 C34 113.1(7) . . ?
C33 C32 C27 111.4(7) . . ?
C34 C32 C27 112.2(6) . . ?
C29 C28 C27 122.3(6) . . ?
N2 C13 H13 119.8 . . ?
N1 C13 H13 123.6 . . ?
N3 C38 H38 123.3 . . ?
N4 C38 H38 119.8 . . ?
C37 C35 H35 105.9 . . ?
C31 C35 H35 106.4 . . ?
C36 C35 H35 109.2 . . ?
C6 C10 H10 107.4 . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 108.1 . . ?
C22 C20 H20 105.8 . . ?
C21 C20 H20 108.2 . . ?
C15 C20 H20 106.5 . . ?
C9 C7 H7 112.2 . . ?
C8 C7 H7 106.1 . . ?
C2 C7 H7 104.3 . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.5 . . ?
C47 C45 H45 105.8 . . ?
C46 C45 H45 109.3 . . ?
C40 C45 H45 106.6 . . ?
C50 C48 H48 104.7 . . ?
C44 C48 H48 104.2 . . ?
C49 C48 H48 109.2 . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 118.8 . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 120.7 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 H17 118.6 . . ?
C18 C17 H17 121.0 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 118.7 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 119.8 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 120.3 . . ?
C24 C23 H23 104.7 . . ?
C19 C23 H23 109.5 . . ?
C25 C23 H23 108.1 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 118.5 . . ?
C45 C46 H46A 109.2 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 110.0 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C10 C12 H12A 110.6 . . ?
C10 C12 H12B 109.8 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 108.1 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 110.2 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 108.7 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C20 C21 H21A 111.0 . . ?
C20 C21 H21B 108.1 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.2 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C35 C36 H36A 109.9 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.3 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C20 C22 H22A 110.5 . . ?
C20 C22 H22B 108.7 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.2 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C25 H25A 111.8 . . ?
C23 C25 H25B 108.1 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 108.6 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.5 . . ?
C33 C32 H32 104.4 . . ?
C34 C32 H32 110.2 . . ?
C27 C32 H32 104.9 . . ?
C23 C24 H24A 108.0 . . ?
C23 C24 H24B 117.7 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 102.3 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C48 C49 H49A 109.2 . . ?
C48 C49 H49B 109.3 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.9 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C7 C9 H9A 109.2 . . ?
C7 C9 H9B 112.1 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 107.1 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C35 C37 H37A 109.2 . . ?
C35 C37 H37B 110.6 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 108.6 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C45 C47 H47A 111.6 . . ?
C45 C47 H47B 109.0 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 107.7 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C29 C28 H28 118.7 . . ?
C27 C28 H28 118.9 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 110.1 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.4 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C10 C11 H11A 110.9 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 108.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C48 C50 H50A 109.1 . . ?
C48 C50 H50B 111.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 107.9 . . ?
H50A C50 H50C 109.4 . . ?
H50B C50 H50C 109.5 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 107.1 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 111.9 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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 2.221(3) . ?
Sn1 N4 2.241(3) . ?
Sn1 N3 2.371(3) . ?
Sn1 N2 2.379(3) . ?
C13 N2 1.301(5) . ?
C13 N1 1.321(5) . ?
N4 C38 1.316(5) . ?
N4 C39 1.424(5) . ?
C14 C15 1.388(6) . ?
C14 C19 1.407(6) . ?
C14 N2 1.444(5) . ?
C39 C40 1.398(7) . ?
C39 C44 1.411(6) . ?
N1 C1 1.438(5) . ?
N3 C38 1.304(5) . ?
N3 C26 1.415(5) . ?
C1 C2 1.399(6) . ?
C1 C6 1.400(6) . ?
C6 C5 1.398(7) . ?
C6 C10 1.512(7) . ?
C19 C18 1.387(7) . ?
C19 C23 1.504(7) . ?
C26 C31 1.400(6) . ?
C26 C27 1.405(7) . ?
C35 C37 1.500(8) . ?
C35 C31 1.501(6) . ?
C35 C36 1.530(8) . ?
C31 C30 1.387(7) . ?
C10 C11 1.526(8) . ?
C10 C12 1.530(8) . ?
C27 C28 1.394(8) . ?
C27 C32 1.528(8) . ?
C20 C22 1.493(9) . ?
C20 C21 1.513(8) . ?
C20 C15 1.517(7) . ?
C7 C9 1.474(10) . ?
C7 C8 1.527(11) . ?
C7 C2 1.541(8) . ?
C43 C42 1.377(9) . ?
C43 C44 1.377(7) . ?
C44 C48 1.504(8) . ?
C45 C47 1.509(8) . ?
C45 C46 1.523(9) . ?
C45 C40 1.546(8) . ?
C48 C50 1.502(10) . ?
C48 C49 1.528(10) . ?
C41 C42 1.361(9) . ?
C41 C40 1.390(7) . ?
C3 C4 1.372(8) . ?
C3 C2 1.388(7) . ?
C15 C16 1.400(7) . ?
C5 C4 1.362(8) . ?
C16 C17 1.344(9) . ?
C17 C18 1.363(9) . ?
C23 C24 1.471(11) . ?
C23 C25 1.517(10) . ?
C30 C29 1.339(9) . ?
C34 C32 1.510(10) . ?
C29 C28 1.367(11) . ?
C32 C33 1.477(11) . ?
C13 H13 0.9600 . ?
C38 H38 0.9599 . ?
C35 H35 0.9600 . ?
C10 H10 0.9602 . ?
C20 H20 0.9600 . ?
C7 H7 0.9600 . ?
C43 H43 0.9600 . ?
C45 H45 0.9600 . ?
C48 H48 0.9600 . ?
C41 H41 0.9601 . ?
C3 H3 0.9600 . ?
C5 H5 0.9601 . ?
C16 H16 0.9598 . ?
C17 H17 0.9602 . ?
C18 H18 0.9602 . ?
C4 H4 0.9601 . ?
C42 H42 0.9601 . ?
C23 H23 0.9602 . ?
C30 H30 0.9601 . ?
C46 H46A 0.9601 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C12 H12A 0.9599 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9599 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9601 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9598 . ?
C21 H21C 0.9600 . ?
C36 H36A 0.9599 . ?
C36 H36B 0.9601 . ?
C36 H36C 0.9600 . ?
C22 H22A 0.9601 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C25 H25A 0.9599 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C29 H29 0.9601 . ?
C32 H32 0.9600 . ?
C24 H24A 0.9601 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9601 . ?
C49 H49A 0.9599 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9601 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C37 H37A 0.9599 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9599 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9601 . ?
C28 H28 0.9596 . ?
C33 H33A 0.9601 . ?
C33 H33B 0.9601 . ?
C33 H33C 0.9601 . ?
C11 H11A 0.9598 . ?
C11 H11B 0.9602 . ?
C11 H11C 0.9600 . ?
C50 H50A 0.9603 . ?
C50 H50B 0.9601 . ?
C50 H50C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9599 . ?
