#------------------------------------------------------------------------------
#$Date: 2021-12-01 01:58:05 +0200 (Wed, 01 Dec 2021) $
#$Revision: 270948 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/89/7708967.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_7708967
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         '2(C21 H29 N2 O Sn0.5)'
_chemical_formula_sum            'C42 H58 N4 O2 Sn'
_chemical_formula_weight         769.61
_chemical_name_systematic        4b
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-05-29
_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                 119.231(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.251(3)
_cell_length_b                   9.7020(8)
_cell_length_c                   25.772(2)
_cell_measurement_reflns_used    9818
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.31
_cell_volume                     7909.9(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            68140
_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         26.729
_diffrn_reflns_theta_min         2.196
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1249 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.8616.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       prism
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         8402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0245P)²+13.1881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0656
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6328
_reflns_number_total             8402
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02997e2.cif
_cod_data_source_block           c2_c
_cod_original_cell_volume        7910.1(12)
_cod_database_code               7708967
_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   0.967
_shelx_estimated_absorpt_t_min   0.638
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C22(H22A,H22B), C7(H7A,H7B), C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C34(H34), C24(H24), C25(H25), C26(H26), C27(H27), C13(H13),
 C11(H11), C3(H3A), C4(H4), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C38(H38A,H38B,
 H38C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C16(H16A,H16B,H16C), C15(H15A,
 H15B,H15C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C)
;
_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
Sn2 Sn 0.500000 0.25695(2) 0.250000 0.00983(6) Uani 1 2 d S T P . .
Sn1 Sn 0.500000 0.75970(2) 0.250000 0.00967(6) Uani 1 2 d S T P . .
O2 O 0.54471(4) 0.38703(14) 0.31755(6) 0.0117(3) Uani 1 1 d . . . . .
O1 O 0.52008(4) 0.89053(14) 0.20322(6) 0.0117(3) Uani 1 1 d . . . . .
N1 N 0.56709(5) 0.83562(17) 0.33300(8) 0.0114(4) Uani 1 1 d . . . . .
N3 N 0.53726(5) 0.33700(17) 0.19910(8) 0.0119(4) Uani 1 1 d . . . . .
N4 N 0.55585(6) 0.34082(18) 0.10486(8) 0.0179(4) Uani 1 1 d . . . . .
N2 N 0.63187(6) 0.83217(18) 0.45283(8) 0.0192(4) Uani 1 1 d . . . . .
C30 C 0.58585(6) 0.36312(19) 0.33449(9) 0.0113(4) Uani 1 1 d . . . . .
C31 C 0.61506(6) 0.3140(2) 0.39188(9) 0.0113(4) Uani 1 1 d . . . . .
C39 C 0.60216(6) 0.2920(2) 0.44001(9) 0.0130(4) Uani 1 1 d . . . . .
C41 C 0.64003(7) 0.2568(2) 0.50078(9) 0.0201(5) Uani 1 1 d . . . . .
H41A H 0.652647 0.169792 0.497954 0.030 Uiso 1 1 calc R U . . .
H41B H 0.630510 0.247688 0.530262 0.030 Uiso 1 1 calc R U . . .
H41C H 0.661113 0.330583 0.512931 0.030 Uiso 1 1 calc R U . . .
C40 C 0.58197(7) 0.4232(2) 0.44829(9) 0.0174(5) Uani 1 1 d . . . . .
H40A H 0.602620 0.498502 0.461687 0.026 Uiso 1 1 calc R U . . .
H40B H 0.573098 0.406554 0.478077 0.026 Uiso 1 1 calc R U . . .
H40C H 0.557310 0.448430 0.410384 0.026 Uiso 1 1 calc R U . . .
C42 C 0.57075(7) 0.1718(2) 0.42237(9) 0.0157(4) Uani 1 1 d . . . . .
H42A H 0.546814 0.188504 0.382633 0.024 Uiso 1 1 calc R U . . .
H42B H 0.560504 0.164153 0.451108 0.024 Uiso 1 1 calc R U . . .
H42C H 0.584893 0.085865 0.422133 0.024 Uiso 1 1 calc R U . . .
C32 C 0.65581(6) 0.2806(2) 0.40286(9) 0.0125(4) Uani 1 1 d . . . . .
H32 H 0.675271 0.244949 0.440875 0.015 Uiso 1 1 calc R U . . .
C33 C 0.66947(6) 0.2968(2) 0.36117(9) 0.0124(4) Uani 1 1 d . . . . .
C34 C 0.64115(6) 0.3559(2) 0.30711(9) 0.0129(4) Uani 1 1 d . . . . .
H34 H 0.650002 0.374235 0.278653 0.015 Uiso 1 1 calc R U . . .
C28 C 0.56921(6) 0.4444(2) 0.23354(9) 0.0119(4) Uani 1 1 d . . . . .
H28A H 0.554954 0.526884 0.238053 0.014 Uiso 1 1 calc R U . . .
H28B H 0.584355 0.471890 0.211963 0.014 Uiso 1 1 calc R U . . .
C22 C 0.55531(7) 0.2155(2) 0.18551(9) 0.0132(4) Uani 1 1 d . . . . .
H22A H 0.532709 0.145856 0.165547 0.016 Uiso 1 1 calc R U . . .
H22B H 0.577168 0.174857 0.223377 0.016 Uiso 1 1 calc R U . . .
C23 C 0.57480(7) 0.24434(19) 0.14671(9) 0.0141(4) Uani 1 1 d . . . . .
C24 C 0.60990(7) 0.1718(2) 0.15409(10) 0.0252(5) Uani 1 1 d . . . . .
H24 H 0.622622 0.104166 0.184426 0.030 Uiso 1 1 calc R U . . .
C25 C 0.62612(9) 0.1994(3) 0.11657(13) 0.0408(7) Uani 1 1 d . . . . .
H25 H 0.650052 0.150661 0.120425 0.049 Uiso 1 1 calc R U . . .
C26 C 0.60688(9) 0.2994(3) 0.07334(12) 0.0370(7) Uani 1 1 d . . . . .
H26 H 0.617471 0.321341 0.047118 0.044 Uiso 1 1 calc R U . . .
C27 C 0.57220(8) 0.3661(2) 0.06910(10) 0.0250(5) Uani 1 1 d . . . . .
H27 H 0.558990 0.434217 0.039079 0.030 Uiso 1 1 calc R U . . .
C35 C 0.71395(6) 0.2540(2) 0.37401(9) 0.0151(4) Uani 1 1 d . . . . .
C38 C 0.74349(7) 0.3790(2) 0.39677(10) 0.0232(5) Uani 1 1 d . . . . .
H38A H 0.732421 0.452496 0.366881 0.035 Uiso 1 1 calc R U . . .
H38B H 0.771729 0.352332 0.404177 0.035 Uiso 1 1 calc R U . . .
H38C H 0.745223 0.412251 0.433807 0.035 Uiso 1 1 calc R U . . .
C36 C 0.71261(7) 0.1996(2) 0.31721(10) 0.0220(5) Uani 1 1 d . . . . .
H36A H 0.691675 0.125497 0.300297 0.033 Uiso 1 1 calc R U . . .
H36B H 0.740525 0.164016 0.326778 0.033 Uiso 1 1 calc R U . . .
H36C H 0.704781 0.274692 0.288263 0.033 Uiso 1 1 calc R U . . .
C37 C 0.73171(7) 0.1377(2) 0.42020(10) 0.0209(5) Uani 1 1 d . . . . .
H37A H 0.736289 0.172137 0.458649 0.031 Uiso 1 1 calc R U . . .
H37B H 0.758621 0.105704 0.424200 0.031 Uiso 1 1 calc R U . . .
H37C H 0.711564 0.061006 0.407249 0.031 Uiso 1 1 calc R U . . .
C9 C 0.55901(6) 0.86747(19) 0.20963(9) 0.0109(4) Uani 1 1 d . . . . .
C8 C 0.59465(6) 0.89004(19) 0.26548(9) 0.0117(4) Uani 1 1 d . . . . .
C13 C 0.63521(6) 0.8613(2) 0.27497(9) 0.0143(4) Uani 1 1 d . . . . .
H13 H 0.658810 0.875668 0.313322 0.017 Uiso 1 1 calc R U . . .
C12 C 0.64182(6) 0.8121(2) 0.22965(9) 0.0157(4) Uani 1 1 d . . . . .
C14 C 0.68571(7) 0.7757(2) 0.23820(10) 0.0192(5) Uani 1 1 d . . . . .
C16 C 0.69716(7) 0.8789(2) 0.20316(11) 0.0264(5) Uani 1 1 d . . . . .
H16A H 0.676378 0.872676 0.160783 0.040 Uiso 1 1 calc R U . . .
H16B H 0.725342 0.857483 0.208934 0.040 Uiso 1 1 calc R U . . .
H16C H 0.697085 0.972552 0.217387 0.040 Uiso 1 1 calc R U . . .
C15 C 0.68496(8) 0.6294(2) 0.21510(12) 0.0290(6) Uani 1 1 d . . . . .
H15A H 0.677020 0.563752 0.236856 0.044 Uiso 1 1 calc R U . . .
H15B H 0.713074 0.605985 0.221068 0.044 Uiso 1 1 calc R U . . .
H15C H 0.664323 0.624923 0.172613 0.044 Uiso 1 1 calc R U . . .
C17 C 0.71985(7) 0.7812(3) 0.30361(11) 0.0294(6) Uani 1 1 d . . . . .
H17A H 0.721646 0.874914 0.318832 0.044 Uiso 1 1 calc R U . . .
H17B H 0.747150 0.755191 0.307292 0.044 Uiso 1 1 calc R U . . .
H17C H 0.712625 0.716913 0.326613 0.044 Uiso 1 1 calc R U . . .
C11 C 0.60617(7) 0.7971(2) 0.17384(9) 0.0150(4) Uani 1 1 d . . . . .
H11 H 0.610316 0.767138 0.141964 0.018 Uiso 1 1 calc R U . . .
C10 C 0.56482(6) 0.82320(19) 0.16158(9) 0.0115(4) Uani 1 1 d . . . . .
C18 C 0.52716(7) 0.8001(2) 0.09880(9) 0.0145(4) Uani 1 1 d . . . . .
C21 C 0.49963(7) 0.9301(2) 0.07661(9) 0.0170(5) Uani 1 1 d . . . . .
H21A H 0.489532 0.954574 0.104418 0.025 Uiso 1 1 calc R U . . .
H21B H 0.475396 0.912509 0.037228 0.025 Uiso 1 1 calc R U . . .
H21C H 0.516400 1.006361 0.074007 0.025 Uiso 1 1 calc R U . . .
C29 C 0.60013(6) 0.38891(19) 0.29370(9) 0.0109(4) Uani 1 1 d . . . . .
C19 C 0.50059(7) 0.6785(2) 0.10002(9) 0.0167(5) Uani 1 1 d . . . . .
H19A H 0.517098 0.593319 0.108649 0.025 Uiso 1 1 calc R U . . .
H19B H 0.474964 0.670347 0.061266 0.025 Uiso 1 1 calc R U . . .
H19C H 0.492713 0.694028 0.130918 0.025 Uiso 1 1 calc R U . . .
C20 C 0.54167(7) 0.7669(2) 0.05338(10) 0.0195(5) Uani 1 1 d . . . . .
H20A H 0.558986 0.842859 0.052019 0.029 Uiso 1 1 calc R U . . .
H20B H 0.516894 0.754615 0.014009 0.029 Uiso 1 1 calc R U . . .
H20C H 0.558401 0.681856 0.065098 0.029 Uiso 1 1 calc R U . . .
C7 C 0.58822(6) 0.9421(2) 0.31527(9) 0.0122(4) Uani 1 1 d . . . . .
H7A H 0.615902 0.965922 0.349793 0.015 Uiso 1 1 calc R U . . .
H7B H 0.570672 1.026511 0.302410 0.015 Uiso 1 1 calc R U . . .
C1 C 0.59330(6) 0.7118(2) 0.35876(9) 0.0139(4) Uani 1 1 d . . . . .
H1A H 0.601316 0.675047 0.329817 0.017 Uiso 1 1 calc R U . . .
H1B H 0.575906 0.640852 0.364315 0.017 Uiso 1 1 calc R U . . .
C2 C 0.63300(7) 0.7335(2) 0.41732(9) 0.0146(4) Uani 1 1 d . . . . .
C3 C 0.66797(7) 0.6499(2) 0.43322(10) 0.0231(5) Uani 1 1 d . . . . .
H3A H 0.667810 0.581993 0.406578 0.028 Uiso 1 1 calc R U . . .
C4 C 0.70296(8) 0.6675(3) 0.48848(12) 0.0331(6) Uani 1 1 d . . . . .
H4 H 0.727129 0.610469 0.500813 0.040 Uiso 1 1 calc R U . . .
C5 C 0.70242(8) 0.7689(3) 0.52562(11) 0.0353(7) Uani 1 1 d . . . . .
H5 H 0.726181 0.783607 0.563790 0.042 Uiso 1 1 calc R U . . .
C6 C 0.66654(8) 0.8484(2) 0.50597(10) 0.0292(6) Uani 1 1 d . . . . .
H6 H 0.666359 0.918641 0.531513 0.035 Uiso 1 1 calc R U . . .
H1 H 0.5605(7) 0.871(2) 0.3574(10) 0.015(6) Uiso 1 1 d . . . . .
H3 H 0.5181(7) 0.373(2) 0.1667(10) 0.012(6) Uiso 1 1 d . . . . .
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
O2 Sn2 O2 106.94(7) 2_655 . ?
O2 Sn2 N3 81.32(5) 2_655 2_655 ?
O2 Sn2 N3 81.32(5) . . ?
O2 Sn2 N3 76.68(5) . 2_655 ?
O2 Sn2 N3 76.68(6) 2_655 . ?
N3 Sn2 N3 142.64(8) . 2_655 ?
O1 Sn1 O1 106.03(7) . 2_655 ?
O1 Sn1 N1 81.08(5) 2_655 2_655 ?
O1 Sn1 N1 77.98(6) 2_655 . ?
O1 Sn1 N1 81.08(5) . . ?
O1 Sn1 N1 77.98(6) . 2_655 ?
N1 Sn1 N1 144.86(8) . 2_655 ?
C30 O2 Sn2 116.29(11) . . ?
C9 O1 Sn1 117.36(11) . . ?
Sn1 N1 H1 104.7(15) . . ?
C7 N1 Sn1 112.55(12) . . ?
C7 N1 H1 108.6(15) . . ?
C1 N1 Sn1 107.24(12) . . ?
C1 N1 C7 112.94(16) . . ?
C1 N1 H1 110.6(15) . . ?
Sn2 N3 H3 104.8(15) . . ?
C28 N3 Sn2 112.26(12) . . ?
C28 N3 H3 108.9(14) . . ?
C22 N3 Sn2 107.57(12) . . ?
C22 N3 C28 113.36(16) . . ?
C22 N3 H3 109.6(15) . . ?
C23 N4 C27 117.23(19) . . ?
C2 N2 C6 117.1(2) . . ?
O2 C30 C31 122.57(18) . . ?
O2 C30 C29 118.64(17) . . ?
C29 C30 C31 118.79(18) . . ?
C30 C31 C39 121.46(18) . . ?
C32 C31 C30 117.76(18) . . ?
C32 C31 C39 120.74(18) . . ?
C41 C39 C31 112.39(17) . . ?
C41 C39 C40 107.00(17) . . ?
C41 C39 C42 107.31(17) . . ?
C40 C39 C31 110.51(17) . . ?
C40 C39 C42 109.67(17) . . ?
C42 C39 C31 109.86(16) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C31 C32 H32 118.1 . . ?
C33 C32 C31 123.73(19) . . ?
C33 C32 H32 118.1 . . ?
C32 C33 C35 122.26(18) . . ?
C34 C33 C32 116.93(18) . . ?
C34 C33 C35 120.80(19) . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C29 121.46(19) . . ?
C29 C34 H34 119.3 . . ?
N3 C28 H28A 109.7 . . ?
N3 C28 H28B 109.7 . . ?
N3 C28 C29 109.66(16) . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
N3 C22 H22A 108.6 . . ?
N3 C22 H22B 108.6 . . ?
N3 C22 C23 114.59(17) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
N4 C23 C22 116.30(18) . . ?
N4 C23 C24 122.9(2) . . ?
C24 C23 C22 120.82(19) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.8(2) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.8(2) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.5(2) . . ?
C27 C26 H26 120.7 . . ?
N4 C27 C26 123.8(2) . . ?
N4 C27 H27 118.1 . . ?
C26 C27 H27 118.1 . . ?
C38 C35 C33 109.39(17) . . ?
C38 C35 C36 109.14(19) . . ?
C38 C35 C37 109.57(18) . . ?
C36 C35 C33 110.27(17) . . ?
C36 C35 C37 107.05(17) . . ?
C37 C35 C33 111.37(18) . . ?
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 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 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 . . ?
O1 C9 C8 118.73(18) . . ?
O1 C9 C10 122.14(17) . . ?
C8 C9 C10 119.12(18) . . ?
C9 C8 C7 118.68(18) . . ?
C13 C8 C9 120.77(19) . . ?
C13 C8 C7 120.53(18) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.44(19) . . ?
C12 C13 H13 119.3 . . ?
C13 C12 C14 123.42(19) . . ?
C13 C12 C11 116.78(19) . . ?
C11 C12 C14 119.80(19) . . ?
C16 C14 C12 108.92(18) . . ?
C15 C14 C12 109.64(18) . . ?
C15 C14 C16 109.50(19) . . ?
C17 C14 C12 111.96(19) . . ?
C17 C14 C16 108.66(19) . . ?
C17 C14 C15 108.13(19) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C11 H11 117.8 . . ?
C12 C11 C10 124.49(19) . . ?
C10 C11 H11 117.8 . . ?
C9 C10 C18 121.80(18) . . ?
C11 C10 C9 117.24(18) . . ?
C11 C10 C18 120.94(18) . . ?
C21 C18 C10 110.69(16) . . ?
C19 C18 C10 109.48(16) . . ?
C19 C18 C21 109.84(18) . . ?
C19 C18 C20 107.85(17) . . ?
C20 C18 C10 111.95(17) . . ?
C20 C18 C21 106.95(17) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C30 C29 C28 118.40(18) . . ?
C34 C29 C30 120.95(18) . . ?
C34 C29 C28 120.53(19) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C7 C8 110.40(16) . . ?
N1 C7 H7A 109.6 . . ?
N1 C7 H7B 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N1 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
N1 C1 C2 115.34(17) . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
N2 C2 C1 116.80(18) . . ?
N2 C2 C3 123.0(2) . . ?
C3 C2 C1 120.2(2) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 H3A 120.6 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(2) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.3(2) . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C5 123.7(2) . . ?
N2 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
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
Sn2 O2 2.1201(13) 2_655 ?
Sn2 O2 2.1201(13) . ?
Sn2 N3 2.4248(17) . ?
Sn2 N3 2.4249(17) 2_655 ?
Sn1 O1 2.1099(14) . ?
Sn1 O1 2.1100(13) 2_655 ?
Sn1 N1 2.4399(17) 2_655 ?
Sn1 N1 2.4398(17) . ?
O2 C30 1.354(2) . ?
O1 C9 1.357(2) . ?
N1 C7 1.484(3) . ?
N1 C1 1.473(3) . ?
N1 H1 0.85(2) . ?
N3 C28 1.487(2) . ?
N3 C22 1.471(3) . ?
N3 H3 0.86(2) . ?
N4 C23 1.337(3) . ?
N4 C27 1.340(3) . ?
N2 C2 1.339(3) . ?
N2 C6 1.341(3) . ?
C30 C31 1.416(3) . ?
C30 C29 1.402(3) . ?
C31 C39 1.539(3) . ?
C31 C32 1.400(3) . ?
C39 C41 1.534(3) . ?
C39 C40 1.534(3) . ?
C39 C42 1.536(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.394(3) . ?
C33 C34 1.388(3) . ?
C33 C35 1.537(3) . ?
C34 H34 0.9500 . ?
C34 C29 1.390(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.501(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.506(3) . ?
C23 C24 1.384(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(4) . ?
C27 H27 0.9500 . ?
C35 C38 1.533(3) . ?
C35 C36 1.534(3) . ?
C35 C37 1.535(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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 . ?
C9 C8 1.404(3) . ?
C9 C10 1.420(3) . ?
C8 C13 1.396(3) . ?
C8 C7 1.499(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.386(3) . ?
C12 C14 1.537(3) . ?
C12 C11 1.394(3) . ?
C14 C16 1.535(3) . ?
C14 C15 1.535(3) . ?
C14 C17 1.529(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.396(3) . ?
C10 C18 1.541(3) . ?
C18 C21 1.535(3) . ?
C18 C19 1.534(3) . ?
C18 C20 1.534(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.507(3) . ?
C2 C3 1.387(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(4) . ?
C6 H6 0.9500 . ?
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
Sn2 O2 C30 C31 -113.44(17) . . . . ?
Sn2 O2 C30 C29 66.98(19) . . . . ?
Sn2 N3 C28 C29 57.44(18) . . . . ?
Sn2 N3 C22 C23 172.38(14) . . . . ?
Sn1 O1 C9 C8 -66.4(2) . . . . ?
Sn1 O1 C9 C10 114.45(17) . . . . ?
Sn1 N1 C7 C8 -56.27(18) . . . . ?
Sn1 N1 C1 C2 -169.52(14) . . . . ?
O2 C30 C31 C39 -3.4(3) . . . . ?
O2 C30 C31 C32 174.16(17) . . . . ?
O2 C30 C29 C34 -174.87(17) . . . . ?
O2 C30 C29 C28 1.1(3) . . . . ?
O1 C9 C8 C13 176.83(17) . . . . ?
O1 C9 C8 C7 -1.5(3) . . . . ?
O1 C9 C10 C11 -177.40(17) . . . . ?
O1 C9 C10 C18 0.7(3) . . . . ?
N1 C1 C2 N2 30.3(3) . . . . ?
N1 C1 C2 C3 -152.0(2) . . . . ?
N3 C28 C29 C30 -68.6(2) . . . . ?
N3 C28 C29 C34 107.4(2) . . . . ?
N3 C22 C23 N4 -35.2(3) . . . . ?
N3 C22 C23 C24 146.0(2) . . . . ?
N4 C23 C24 C25 -0.3(4) . . . . ?
N2 C2 C3 C4 1.1(3) . . . . ?
C30 C31 C39 C41 -172.45(18) . . . . ?
C30 C31 C39 C40 -53.0(2) . . . . ?
C30 C31 C39 C42 68.1(2) . . . . ?
C30 C31 C32 C33 1.9(3) . . . . ?
C31 C30 C29 C34 5.5(3) . . . . ?
C31 C30 C29 C28 -178.47(17) . . . . ?
C31 C32 C33 C34 3.3(3) . . . . ?
C31 C32 C33 C35 -177.65(18) . . . . ?
C39 C31 C32 C33 179.45(18) . . . . ?
C32 C31 C39 C41 10.1(3) . . . . ?
C32 C31 C39 C40 129.55(19) . . . . ?
C32 C31 C39 C42 -109.3(2) . . . . ?
C32 C33 C34 C29 -4.2(3) . . . . ?
C32 C33 C35 C38 -94.4(2) . . . . ?
C32 C33 C35 C36 145.5(2) . . . . ?
C32 C33 C35 C37 26.8(3) . . . . ?
C33 C34 C29 C30 -0.2(3) . . . . ?
C33 C34 C29 C28 -176.08(18) . . . . ?
C34 C33 C35 C38 84.6(2) . . . . ?
C34 C33 C35 C36 -35.5(3) . . . . ?
C34 C33 C35 C37 -154.17(19) . . . . ?
C28 N3 C22 C23 -62.9(2) . . . . ?
C22 N3 C28 C29 -64.7(2) . . . . ?
C22 C23 C24 C25 178.5(2) . . . . ?
C23 N4 C27 C26 -0.2(3) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C24 C25 C26 C27 -0.6(5) . . . . ?
C25 C26 C27 N4 0.5(4) . . . . ?
C27 N4 C23 C22 -178.70(19) . . . . ?
C27 N4 C23 C24 0.1(3) . . . . ?
C35 C33 C34 C29 176.76(18) . . . . ?
C9 C8 C13 C12 1.2(3) . . . . ?
C9 C8 C7 N1 67.5(2) . . . . ?
C9 C10 C18 C21 55.0(2) . . . . ?
C9 C10 C18 C19 -66.2(2) . . . . ?
C9 C10 C18 C20 174.22(18) . . . . ?
C8 C9 C10 C11 3.5(3) . . . . ?
C8 C9 C10 C18 -178.40(17) . . . . ?
C8 C13 C12 C14 -178.53(19) . . . . ?
C8 C13 C12 C11 2.0(3) . . . . ?
C13 C8 C7 N1 -110.9(2) . . . . ?
C13 C12 C14 C16 -112.3(2) . . . . ?
C13 C12 C14 C15 127.9(2) . . . . ?
C13 C12 C14 C17 7.9(3) . . . . ?
C13 C12 C11 C10 -2.5(3) . . . . ?
C12 C11 C10 C9 -0.2(3) . . . . ?
C12 C11 C10 C18 -178.37(19) . . . . ?
C14 C12 C11 C10 178.00(19) . . . . ?
C11 C12 C14 C16 67.1(3) . . . . ?
C11 C12 C14 C15 -52.7(3) . . . . ?
C11 C12 C14 C17 -172.7(2) . . . . ?
C11 C10 C18 C21 -127.0(2) . . . . ?
C11 C10 C18 C19 111.8(2) . . . . ?
C11 C10 C18 C20 -7.7(3) . . . . ?
C10 C9 C8 C13 -4.0(3) . . . . ?
C10 C9 C8 C7 177.64(17) . . . . ?
C29 C30 C31 C39 176.22(17) . . . . ?
C29 C30 C31 C32 -6.3(3) . . . . ?
C7 N1 C1 C2 65.9(2) . . . . ?
C7 C8 C13 C12 179.51(18) . . . . ?
C1 N1 C7 C8 65.3(2) . . . . ?
C1 C2 C3 C4 -176.5(2) . . . . ?
C2 N2 C6 C5 -0.7(4) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 N2 0.5(4) . . . . ?
C6 N2 C2 C1 177.49(19) . . . . ?
C6 N2 C2 C3 -0.2(3) . . . . ?
