#------------------------------------------------------------------------------
#$Date: 2021-12-01 01:58:05 +0200 (Wed, 01 Dec 2021) $
#$Revision: 270948 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/89/7708968.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_7708968
loop_
_publ_author_name
'Yimthachote, Supajittra'
'Chumsaeng, Phongnarin'
'Phomphrai, Khamphee'
_publ_section_title
;
 Complexity of imine and amine Schiff-base tin(ii) complexes: drastic
 differences of amino and pyridyl side arms
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02997E
_journal_year                    2021
_chemical_formula_moiety         'C38 H62 N4 O2 Sn'
_chemical_formula_sum            'C38 H62 N4 O2 Sn'
_chemical_formula_weight         725.60
_chemical_name_systematic        2a
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-05-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-12 deposited with the CCDC.	2021-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.166(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.7583(19)
_cell_length_b                   13.5091(9)
_cell_length_c                   24.5175(19)
_cell_measurement_reflns_used    9180
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.77
_cell_measurement_theta_min      2.26
_cell_volume                     8008.4(10)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            180579
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.069
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1146 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.9258.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.2151
_exptl_crystal_size_mid          0.20117
_exptl_crystal_size_min          0.07845
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         11726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0244P)²+9.1471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9872
_reflns_number_total             11726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02997e2.cif
_cod_data_source_block           c2_c_CCDC1
_cod_database_code               7708968
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.949
_shelx_estimated_absorpt_t_min   0.869
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H24 of C24, H28 of C28, H11 of C11, H9 of C9, H5 of C5,
  H30 of C30
 At 1.5 times of:
  All H(H) groups, H4A of C4, All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C20(H20A,H20B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C9(H9), C24(H24), C28(H28), C30(H30)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C4(H4A,H4B,H4C), C3(H3A,H3B,
 H3C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C34(H34A,
 H34B,H34C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C23(H23A,H23B,H23C),
 C22(H22A,H22B,H22C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.31164(2) 0.30085(2) 0.81545(2) 0.01462(3) Uani 1 1 d . . . . .
O1 O 0.33952(4) 0.43992(7) 0.84878(4) 0.0174(2) Uani 1 1 d . . . . .
O2 O 0.31778(4) 0.32622(7) 0.73475(4) 0.0169(2) Uani 1 1 d . . . . .
N1 N 0.40907(5) 0.28362(8) 0.83446(5) 0.0155(2) Uani 1 1 d . . . . .
N2 N 0.44650(6) 0.01593(9) 0.85425(6) 0.0239(3) Uani 1 1 d . . . . .
N3 N 0.22966(5) 0.39531(9) 0.77272(5) 0.0177(2) Uani 1 1 d . . . . .
C25 C 0.24384(5) 0.43485(10) 0.68099(6) 0.0142(3) Uani 1 1 d . . . . .
C5 C 0.44569(6) 0.35093(10) 0.85327(6) 0.0153(3) Uani 1 1 d . . . . .
H5 H 0.482008 0.334448 0.854768 0.018 Uiso 1 1 calc R U . . .
C6 C 0.43824(5) 0.44961(10) 0.87260(6) 0.0137(2) Uani 1 1 d . . . . .
C11 C 0.48729(5) 0.50415(10) 0.89716(6) 0.0153(3) Uani 1 1 d . . . . .
H11 H 0.521367 0.475281 0.898605 0.018 Uiso 1 1 calc R U . . .
C10 C 0.48758(5) 0.59779(10) 0.91913(6) 0.0146(3) Uani 1 1 d . . . . .
C9 C 0.43565(5) 0.63800(10) 0.91360(6) 0.0144(3) Uani 1 1 d . . . . .
H9 H 0.434742 0.703627 0.927172 0.017 Uiso 1 1 calc R U . . .
C8 C 0.38572(5) 0.58879(9) 0.88980(6) 0.0125(2) Uani 1 1 d . . . . .
C16 C 0.33118(5) 0.63826(10) 0.88697(6) 0.0139(2) Uani 1 1 d . . . . .
C18 C 0.30505(6) 0.57950(11) 0.92466(6) 0.0181(3) Uani 1 1 d . . . . .
H18A H 0.269678 0.609777 0.921969 0.027 Uiso 1 1 calc R U . . .
H18B H 0.330012 0.580325 0.965194 0.027 Uiso 1 1 calc R U . . .
H18C H 0.298820 0.510959 0.910845 0.027 Uiso 1 1 calc R U . . .
C19 C 0.29128(6) 0.64356(11) 0.82357(6) 0.0173(3) Uani 1 1 d . . . . .
H19A H 0.284902 0.576753 0.807008 0.026 Uiso 1 1 calc R U . . .
H19B H 0.307527 0.684975 0.800817 0.026 Uiso 1 1 calc R U . . .
H19C H 0.256037 0.672319 0.822582 0.026 Uiso 1 1 calc R U . . .
C17 C 0.33980(6) 0.74433(10) 0.91076(7) 0.0207(3) Uani 1 1 d . . . . .
H17A H 0.304130 0.772483 0.908777 0.031 Uiso 1 1 calc R U . . .
H17B H 0.355910 0.784737 0.887441 0.031 Uiso 1 1 calc R U . . .
H17C H 0.364862 0.743545 0.951243 0.031 Uiso 1 1 calc R U . . .
C7 C 0.38649(5) 0.48994(10) 0.86940(6) 0.0127(2) Uani 1 1 d . . . . .
C12 C 0.54078(6) 0.65764(10) 0.94642(6) 0.0173(3) Uani 1 1 d . . . . .
C13 C 0.59070(7) 0.58958(13) 0.97266(10) 0.0417(5) Uani 1 1 d . . . . .
H13A H 0.622961 0.629232 0.994744 0.063 Uiso 1 1 calc R U . . .
H13B H 0.598551 0.554309 0.941441 0.063 Uiso 1 1 calc R U . . .
H13C H 0.582560 0.541606 0.998601 0.063 Uiso 1 1 calc R U . . .
C14 C 0.53673(6) 0.72350(12) 0.99579(7) 0.0236(3) Uani 1 1 d . . . . .
H14A H 0.526836 0.682838 1.023837 0.035 Uiso 1 1 calc R U . . .
H14B H 0.508296 0.774146 0.979771 0.035 Uiso 1 1 calc R U . . .
H14C H 0.572468 0.755583 1.015290 0.035 Uiso 1 1 calc R U . . .
C15 C 0.54977(7) 0.72238(13) 0.89912(7) 0.0294(4) Uani 1 1 d . . . . .
H15A H 0.583702 0.761204 0.915899 0.044 Uiso 1 1 calc R U . . .
H15B H 0.518232 0.767220 0.883208 0.044 Uiso 1 1 calc R U . . .
H15C H 0.553113 0.680135 0.868007 0.044 Uiso 1 1 calc R U . . .
C1 C 0.42719(6) 0.18821(10) 0.81895(6) 0.0194(3) Uani 1 1 d . . . . .
H1A H 0.460492 0.197770 0.808123 0.023 Uiso 1 1 calc R U . . .
H1B H 0.397650 0.159715 0.785118 0.023 Uiso 1 1 calc R U . . .
C2 C 0.44029(6) 0.11794(10) 0.87021(6) 0.0193(3) Uani 1 1 d . . . . .
H2A H 0.474929 0.139472 0.900717 0.023 Uiso 1 1 calc R U . . .
H2B H 0.410227 0.121320 0.886678 0.023 Uiso 1 1 calc R U . . .
C4 C 0.49544(9) 0.00363(14) 0.83820(10) 0.0404(5) Uani 1 1 d . . . . .
H4A H 0.491989 0.044665 0.804166 0.061 Uiso 1 1 calc R U . . .
H4B H 0.499061 -0.066016 0.828925 0.049(7) Uani 1 1 calc R . . . .
H4C H 0.528256 0.023965 0.870699 0.074 Uiso 1 1 calc R U . . .
C3 C 0.44938(8) -0.04999(12) 0.90228(8) 0.0351(4) Uani 1 1 d . . . . .
H3A H 0.482695 -0.035079 0.935579 0.053 Uiso 1 1 calc R U . . .
H3B H 0.450774 -0.118827 0.890250 0.053 Uiso 1 1 calc R U . . .
H3C H 0.416597 -0.040382 0.913315 0.053 Uiso 1 1 calc R U . . .
C24 C 0.21610(6) 0.43893(10) 0.72339(6) 0.0170(3) Uani 1 1 d . . . . .
H24 H 0.183838 0.478971 0.713296 0.020 Uiso 1 1 calc R U . . .
C26 C 0.29135(5) 0.37708(10) 0.68704(6) 0.0135(2) Uani 1 1 d . . . . .
C27 C 0.31127(5) 0.37321(10) 0.63935(6) 0.0131(2) Uani 1 1 d . . . . .
C28 C 0.28363(5) 0.42767(10) 0.59007(6) 0.0150(3) Uani 1 1 d . . . . .
H28 H 0.296706 0.424060 0.558316 0.018 Uiso 1 1 calc R U . . .
C29 C 0.23736(6) 0.48815(10) 0.58388(6) 0.0157(3) Uani 1 1 d . . . . .
C35 C 0.20979(6) 0.54457(11) 0.52698(6) 0.0203(3) Uani 1 1 d . . . . .
C36 C 0.16525(8) 0.61599(14) 0.53140(7) 0.0345(4) Uani 1 1 d . . . . .
H36A H 0.135542 0.578347 0.538219 0.052 Uiso 1 1 calc R U . . .
H36B H 0.150132 0.653383 0.495087 0.052 Uiso 1 1 calc R U . . .
H36C H 0.181573 0.661948 0.563718 0.052 Uiso 1 1 calc R U . . .
C38 C 0.18239(7) 0.46988(13) 0.47843(7) 0.0275(3) Uani 1 1 d . . . . .
H38A H 0.210157 0.422603 0.475486 0.041 Uiso 1 1 calc R U . . .
H38B H 0.166358 0.505062 0.441443 0.041 Uiso 1 1 calc R U . . .
H38C H 0.153133 0.434269 0.487338 0.041 Uiso 1 1 calc R U . . .
C37 C 0.25312(7) 0.60505(12) 0.51116(7) 0.0279(3) Uani 1 1 d . . . . .
H37A H 0.270935 0.652192 0.542400 0.042 Uiso 1 1 calc R U . . .
H37B H 0.234994 0.641191 0.474908 0.042 Uiso 1 1 calc R U . . .
H37C H 0.281069 0.560320 0.506093 0.042 Uiso 1 1 calc R U . . .
C30 C 0.21867(6) 0.48994(10) 0.63002(6) 0.0161(3) Uani 1 1 d . . . . .
H30 H 0.187555 0.529914 0.627385 0.019 Uiso 1 1 calc R U . . .
C31 C 0.36282(5) 0.31152(10) 0.64343(6) 0.0149(3) Uani 1 1 d . . . . .
C34 C 0.37534(6) 0.31312(11) 0.58661(6) 0.0195(3) Uani 1 1 d . . . . .
H34A H 0.382763 0.381272 0.577723 0.029 Uiso 1 1 calc R U . . .
H34B H 0.343448 0.287244 0.554934 0.029 Uiso 1 1 calc R U . . .
H34C H 0.407808 0.271870 0.590896 0.029 Uiso 1 1 calc R U . . .
C32 C 0.41323(6) 0.35490(12) 0.69172(6) 0.0209(3) Uani 1 1 d . . . . .
H32A H 0.445654 0.313134 0.696712 0.031 Uiso 1 1 calc R U . . .
H32B H 0.405652 0.357174 0.728217 0.031 Uiso 1 1 calc R U . . .
H32C H 0.420467 0.422019 0.680947 0.031 Uiso 1 1 calc R U . . .
C33 C 0.35447(6) 0.20200(10) 0.65585(6) 0.0185(3) Uani 1 1 d . . . . .
H33A H 0.324139 0.174179 0.623238 0.028 Uiso 1 1 calc R U . . .
H33B H 0.345435 0.197084 0.691451 0.028 Uiso 1 1 calc R U . . .
H33C H 0.388535 0.165055 0.660775 0.028 Uiso 1 1 calc R U . . .
C20 C 0.19351(6) 0.40911(13) 0.80707(7) 0.0243(3) Uani 1 1 d . . . . .
H20A H 0.160421 0.447336 0.784044 0.029 Uiso 1 1 calc R U . . .
H20B H 0.213392 0.447686 0.842450 0.029 Uiso 1 1 calc R U . . .
C21 C 0.17544(6) 0.31027(13) 0.82453(7) 0.0260(3) Uani 1 1 d . . . . .
H21A H 0.208185 0.276210 0.851735 0.031 Uiso 1 1 calc R U . . .
H21B H 0.149255 0.322669 0.845322 0.031 Uiso 1 1 calc R U . . .
N4 N 0.14938(6) 0.24614(10) 0.77565(6) 0.0266(3) Uani 1 1 d . . . . .
C23 C 0.09565(8) 0.28149(15) 0.73952(9) 0.0411(5) Uani 1 1 d . . . . .
H23A H 0.071480 0.286515 0.762737 0.062 Uiso 1 1 calc R U . . .
H23B H 0.079509 0.235137 0.707366 0.062 Uiso 1 1 calc R U . . .
H23C H 0.099463 0.346810 0.723931 0.062 Uiso 1 1 calc R U . . .
C22 C 0.14597(9) 0.14424(14) 0.79390(10) 0.0439(5) Uani 1 1 d . . . . .
H22A H 0.183058 0.120593 0.816821 0.066 Uiso 1 1 calc R U . . .
H22B H 0.130381 0.102181 0.759547 0.066 Uiso 1 1 calc R U . . .
H22C H 0.122168 0.141526 0.817605 0.066 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 '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
O1 Sn1 N1 79.32(4) . . ?
O1 Sn1 N3 79.74(4) . . ?
O2 Sn1 O1 95.54(4) . . ?
O2 Sn1 N1 77.41(4) . . ?
O2 Sn1 N3 80.72(4) . . ?
N3 Sn1 N1 147.92(4) . . ?
C7 O1 Sn1 139.34(9) . . ?
C26 O2 Sn1 138.20(9) . . ?
C5 N1 Sn1 126.44(9) . . ?
C5 N1 C1 117.30(12) . . ?
C1 N1 Sn1 116.12(9) . . ?
C2 N2 C3 109.92(13) . . ?
C4 N2 C2 111.51(13) . . ?
C4 N2 C3 109.97(14) . . ?
C24 N3 Sn1 125.06(9) . . ?
C24 N3 C20 117.59(13) . . ?
C20 N3 Sn1 117.26(10) . . ?
C26 C25 C24 124.56(13) . . ?
C30 C25 C24 115.24(12) . . ?
C30 C25 C26 120.13(12) . . ?
N1 C5 H5 116.3 . . ?
N1 C5 C6 127.49(13) . . ?
C6 C5 H5 116.3 . . ?
C11 C6 C5 114.92(12) . . ?
C11 C6 C7 120.76(12) . . ?
C7 C6 C5 124.30(12) . . ?
C6 C11 H11 118.9 . . ?
C10 C11 C6 122.21(12) . . ?
C10 C11 H11 118.9 . . ?
C11 C10 C9 116.19(12) . . ?
C11 C10 C12 122.70(12) . . ?
C9 C10 C12 121.08(12) . . ?
C10 C9 H9 117.6 . . ?
C8 C9 C10 124.70(12) . . ?
C8 C9 H9 117.6 . . ?
C9 C8 C16 120.81(12) . . ?
C9 C8 C7 118.23(12) . . ?
C7 C8 C16 120.93(11) . . ?
C8 C16 C18 109.34(11) . . ?
C8 C16 C19 110.33(11) . . ?
C18 C16 C19 110.61(11) . . ?
C17 C16 C8 112.28(11) . . ?
C17 C16 C18 106.83(11) . . ?
C17 C16 C19 107.38(11) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C7 C6 122.89(12) . . ?
O1 C7 C8 119.30(12) . . ?
C6 C7 C8 117.81(12) . . ?
C10 C12 C14 110.89(12) . . ?
C10 C12 C15 108.45(12) . . ?
C13 C12 C10 111.22(12) . . ?
C13 C12 C14 107.01(13) . . ?
C13 C12 C15 109.69(14) . . ?
C15 C12 C14 109.57(12) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
N1 C1 C2 109.59(11) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N2 C2 C1 112.53(12) . . ?
N2 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C24 C25 128.13(13) . . ?
N3 C24 H24 115.9 . . ?
C25 C24 H24 115.9 . . ?
O2 C26 C25 122.77(12) . . ?
O2 C26 C27 118.86(12) . . ?
C25 C26 C27 118.37(12) . . ?
C26 C27 C31 120.68(12) . . ?
C28 C27 C26 118.21(12) . . ?
C28 C27 C31 121.10(12) . . ?
C27 C28 H28 117.8 . . ?
C27 C28 C29 124.30(13) . . ?
C29 C28 H28 117.8 . . ?
C28 C29 C35 119.70(12) . . ?
C30 C29 C28 116.42(13) . . ?
C30 C29 C35 123.84(12) . . ?
C29 C35 C38 108.91(12) . . ?
C29 C35 C37 110.20(12) . . ?
C36 C35 C29 111.86(12) . . ?
C36 C35 C38 108.28(13) . . ?
C36 C35 C37 108.05(14) . . ?
C38 C35 C37 109.50(13) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C25 C30 H30 118.7 . . ?
C29 C30 C25 122.51(12) . . ?
C29 C30 H30 118.7 . . ?
C34 C31 C27 112.29(11) . . ?
C34 C31 C32 107.89(11) . . ?
C34 C31 C33 106.28(11) . . ?
C32 C31 C27 108.87(11) . . ?
C32 C31 C33 110.60(11) . . ?
C33 C31 C27 110.87(11) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C20 H20A 109.3 . . ?
N3 C20 H20B 109.3 . . ?
N3 C20 C21 111.47(13) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N4 C21 C20 113.11(13) . . ?
N4 C21 H21A 109.0 . . ?
N4 C21 H21B 109.0 . . ?
C21 N4 C23 112.59(14) . . ?
C21 N4 C22 111.81(15) . . ?
C23 N4 C22 110.72(15) . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 O1 2.0756(10) . ?
Sn1 O2 2.0672(10) . ?
Sn1 N1 2.4006(12) . ?
Sn1 N3 2.3790(12) . ?
O1 C7 1.3247(16) . ?
O2 C26 1.3246(16) . ?
N1 C5 1.2764(18) . ?
N1 C1 1.4649(17) . ?
N2 C2 1.4564(18) . ?
N2 C4 1.454(2) . ?
N2 C3 1.458(2) . ?
N3 C24 1.2807(19) . ?
N3 C20 1.4669(18) . ?
C25 C24 1.4514(19) . ?
C25 C26 1.4154(18) . ?
C25 C30 1.4062(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.4495(18) . ?
C6 C11 1.4059(19) . ?
C6 C7 1.4171(18) . ?
C11 H11 0.9500 . ?
C11 C10 1.3740(19) . ?
C10 C9 1.4064(18) . ?
C10 C12 1.5321(19) . ?
C9 H9 0.9500 . ?
C9 C8 1.3853(18) . ?
C8 C16 1.5353(17) . ?
C8 C7 1.4285(18) . ?
C16 C18 1.5383(19) . ?
C16 C19 1.5415(19) . ?
C16 C17 1.5341(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12 C13 1.530(2) . ?
C12 C14 1.535(2) . ?
C12 C15 1.532(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.517(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C24 H24 0.9500 . ?
C26 C27 1.4308(18) . ?
C27 C28 1.3838(19) . ?
C27 C31 1.5416(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.4094(19) . ?
C29 C35 1.532(2) . ?
C29 C30 1.3738(19) . ?
C35 C36 1.531(2) . ?
C35 C38 1.534(2) . ?
C35 C37 1.537(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C30 H30 0.9500 . ?
C31 C34 1.5345(19) . ?
C31 C32 1.5398(19) . ?
C31 C33 1.5405(19) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.523(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 N4 1.443(2) . ?
N4 C23 1.443(2) . ?
N4 C22 1.460(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 O1 C7 C6 1.2(2) . . . . ?
Sn1 O1 C7 C8 -178.39(9) . . . . ?
Sn1 O2 C26 C25 -0.7(2) . . . . ?
Sn1 O2 C26 C27 179.73(9) . . . . ?
Sn1 N1 C5 C6 6.3(2) . . . . ?
Sn1 N1 C1 C2 -89.52(12) . . . . ?
Sn1 N3 C24 C25 5.5(2) . . . . ?
Sn1 N3 C20 C21 -56.99(14) . . . . ?
O2 C26 C27 C28 -179.23(12) . . . . ?
O2 C26 C27 C31 -0.40(18) . . . . ?
N1 C5 C6 C11 173.22(14) . . . . ?
N1 C5 C6 C7 -5.0(2) . . . . ?
N1 C1 C2 N2 167.07(12) . . . . ?
N3 C20 C21 N4 -54.98(17) . . . . ?
C25 C26 C27 C28 1.17(18) . . . . ?
C25 C26 C27 C31 180.00(12) . . . . ?
C5 N1 C1 C2 94.60(15) . . . . ?
C5 C6 C11 C10 -178.09(13) . . . . ?
C5 C6 C7 O1 0.9(2) . . . . ?
C5 C6 C7 C8 -179.50(12) . . . . ?
C6 C11 C10 C9 -2.5(2) . . . . ?
C6 C11 C10 C12 179.51(13) . . . . ?
C11 C6 C7 O1 -177.24(12) . . . . ?
C11 C6 C7 C8 2.40(19) . . . . ?
C11 C10 C9 C8 2.3(2) . . . . ?
C11 C10 C12 C13 -27.8(2) . . . . ?
C11 C10 C12 C14 -146.79(14) . . . . ?
C11 C10 C12 C15 92.85(16) . . . . ?
C10 C9 C8 C16 178.57(13) . . . . ?
C10 C9 C8 C7 0.2(2) . . . . ?
C9 C10 C12 C13 154.24(15) . . . . ?
C9 C10 C12 C14 35.29(18) . . . . ?
C9 C10 C12 C15 -85.06(16) . . . . ?
C9 C8 C16 C18 -116.37(14) . . . . ?
C9 C8 C16 C19 121.77(13) . . . . ?
C9 C8 C16 C17 2.02(18) . . . . ?
C9 C8 C7 O1 177.11(12) . . . . ?
C9 C8 C7 C6 -2.54(18) . . . . ?
C16 C8 C7 O1 -1.25(19) . . . . ?
C16 C8 C7 C6 179.09(12) . . . . ?
C7 C6 C11 C10 0.2(2) . . . . ?
C7 C8 C16 C18 61.96(16) . . . . ?
C7 C8 C16 C19 -59.91(16) . . . . ?
C7 C8 C16 C17 -179.65(12) . . . . ?
C12 C10 C9 C8 -179.63(13) . . . . ?
C1 N1 C5 C6 -178.31(13) . . . . ?
C4 N2 C2 C1 67.61(18) . . . . ?
C3 N2 C2 C1 -170.16(14) . . . . ?
C24 N3 C20 C21 126.35(14) . . . . ?
C24 C25 C26 O2 -5.3(2) . . . . ?
C24 C25 C26 C27 174.31(12) . . . . ?
C24 C25 C30 C29 -175.13(13) . . . . ?
C26 C25 C24 N3 2.1(2) . . . . ?
C26 C25 C30 C29 2.1(2) . . . . ?
C26 C27 C28 C29 0.9(2) . . . . ?
C26 C27 C31 C34 177.04(12) . . . . ?
C26 C27 C31 C32 -63.56(15) . . . . ?
C26 C27 C31 C33 58.32(16) . . . . ?
C27 C28 C29 C35 -179.54(13) . . . . ?
C27 C28 C29 C30 -1.5(2) . . . . ?
C28 C27 C31 C34 -4.16(18) . . . . ?
C28 C27 C31 C32 115.24(14) . . . . ?
C28 C27 C31 C33 -122.89(13) . . . . ?
C28 C29 C35 C36 -172.70(14) . . . . ?
C28 C29 C35 C38 67.65(17) . . . . ?
C28 C29 C35 C37 -52.47(17) . . . . ?
C28 C29 C30 C25 0.0(2) . . . . ?
C35 C29 C30 C25 177.94(13) . . . . ?
C30 C25 C24 N3 179.16(14) . . . . ?
C30 C25 C26 O2 177.83(12) . . . . ?
C30 C25 C26 C27 -2.59(19) . . . . ?
C30 C29 C35 C36 9.4(2) . . . . ?
C30 C29 C35 C38 -110.24(15) . . . . ?
C30 C29 C35 C37 129.63(14) . . . . ?
C31 C27 C28 C29 -177.92(12) . . . . ?
C20 N3 C24 C25 -178.15(13) . . . . ?
C20 C21 N4 C23 -69.89(17) . . . . ?
C20 C21 N4 C22 164.72(13) . . . . ?
