#------------------------------------------------------------------------------
#$Date: 2021-12-01 01:58:05 +0200 (Wed, 01 Dec 2021) $
#$Revision: 270948 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/89/7708964.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_7708964
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         'C42 H54 N4 O2 Sn'
_chemical_formula_sum            'C42 H54 N4 O2 Sn'
_chemical_formula_weight         765.58
_chemical_name_systematic        2b'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/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                 91.923(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1970(12)
_cell_length_b                   15.6665(10)
_cell_length_c                   19.2301(15)
_cell_measurement_reflns_used    9715
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.79
_cell_volume                     4575.8(6)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_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 0.998
_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  0.0349
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            70484
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.125
_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    0.592
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0843 before and 0.0556 after correction.
The Ratio of minimum to maximum transmission is 0.9052.
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    1.111
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.464
_exptl_crystal_size_mid          0.349
_exptl_crystal_size_min          0.286
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00104(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         9007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0232P)²+2.6325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0560
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7987
_reflns_number_total             9007
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02997e2.cif
_cod_data_source_block           p21_c_CCDC1
_cod_database_code               7708964
_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   0.849
_shelx_estimated_absorpt_t_min   0.771
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N3(H3), C1(H1), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C7(H7), C34(H34), C32(H32), C27(H27), C26(H26), C25(H25),
 C24(H24), C6(H6), C5(H5), C4(H4), C3(H3A)
2.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C42(H42A,H42B,
 H42C), C41(H41A,H41B,H41C), C40(H40A,H40B,H40C), C17(H17A,H17B,H17C), C15(H15A,
 H15B,H15C), C16(H16A,H16B,H16C), 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+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_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 0.67867(2) 0.54969(2) 0.72848(2) 0.01393(4) Uani 1 1 d . . . . .
O1 O 0.77858(7) 0.60219(7) 0.66242(5) 0.0176(2) Uani 1 1 d . . . . .
O2 O 0.70323(7) 0.42815(7) 0.69236(6) 0.0172(2) Uani 1 1 d . . . . .
N1 N 0.59929(8) 0.56152(8) 0.62561(7) 0.0131(3) Uani 1 1 d . . . . .
N3 N 0.53646(9) 0.47954(8) 0.74416(6) 0.0142(3) Uani 1 1 d . . . . .
H3 H 0.494622 0.525309 0.757951 0.017 Uiso 1 1 calc R U . . .
N2 N 0.44210(9) 0.62754(8) 0.70576(7) 0.0195(3) Uani 1 1 d . . . . .
C9 C 0.78987(10) 0.61201(9) 0.59561(8) 0.0140(3) Uani 1 1 d . . . . .
C10 C 0.87327(10) 0.63654(10) 0.56966(8) 0.0168(3) Uani 1 1 d . . . . .
C11 C 0.88031(10) 0.64603(11) 0.49852(8) 0.0201(3) Uani 1 1 d . . . . .
H11 H 0.935807 0.662829 0.481777 0.024 Uiso 1 1 calc R U . . .
C12 C 0.81095(11) 0.63253(11) 0.44901(8) 0.0199(3) Uani 1 1 d . . . . .
N4 N 0.39299(10) 0.46176(9) 0.83730(8) 0.0251(3) Uani 1 1 d . . . . .
C13 C 0.73152(10) 0.60882(10) 0.47485(8) 0.0176(3) Uani 1 1 d . . . . .
H13 H 0.683321 0.598642 0.443194 0.021 Uiso 1 1 calc R U . . .
C8 C 0.71889(10) 0.59904(9) 0.54669(8) 0.0143(3) Uani 1 1 d . . . . .
C7 C 0.63179(10) 0.57463(9) 0.56505(8) 0.0137(3) Uani 1 1 d . . . . .
H7 H 0.591456 0.566817 0.526765 0.016 Uiso 1 1 calc R U . . .
C1 C 0.50814(10) 0.52797(9) 0.62486(8) 0.0134(3) Uani 1 1 d . . . . .
H1 H 0.494059 0.506514 0.576795 0.016 Uiso 1 1 calc R U . . .
C28 C 0.50631(10) 0.45042(9) 0.67456(8) 0.0134(3) Uani 1 1 d . . . . .
H28 H 0.444040 0.430400 0.677285 0.016 Uiso 1 1 calc R U . . .
C29 C 0.56161(10) 0.37724(9) 0.64710(8) 0.0139(3) Uani 1 1 d . . . . .
C34 C 0.51528(10) 0.31335(10) 0.61118(8) 0.0142(3) Uani 1 1 d . . . . .
H34 H 0.452851 0.316710 0.608206 0.017 Uiso 1 1 calc R U . . .
C33 C 0.55608(10) 0.24514(10) 0.57959(8) 0.0144(3) Uani 1 1 d . . . . .
C35 C 0.50109(10) 0.17446(9) 0.54397(8) 0.0160(3) Uani 1 1 d . . . . .
C37 C 0.43024(12) 0.21313(11) 0.49502(9) 0.0263(4) Uani 1 1 d . . . . .
H37A H 0.390516 0.248584 0.521872 0.039 Uiso 1 1 calc R U . . .
H37B H 0.396597 0.167218 0.471949 0.039 Uiso 1 1 calc R U . . .
H37C H 0.458249 0.248341 0.459922 0.039 Uiso 1 1 calc R U . . .
C36 C 0.45580(11) 0.12215(10) 0.60028(9) 0.0213(4) Uani 1 1 d . . . . .
H36A H 0.500595 0.095637 0.631106 0.032 Uiso 1 1 calc R U . . .
H36B H 0.419262 0.077632 0.578118 0.032 Uiso 1 1 calc R U . . .
H36C H 0.418689 0.159870 0.627466 0.032 Uiso 1 1 calc R U . . .
C38 C 0.55744(12) 0.11450(11) 0.50126(9) 0.0240(4) Uani 1 1 d . . . . .
H38A H 0.589332 0.147695 0.467019 0.036 Uiso 1 1 calc R U . . .
H38B H 0.519429 0.072683 0.477115 0.036 Uiso 1 1 calc R U . . .
H38C H 0.599684 0.084671 0.532274 0.036 Uiso 1 1 calc R U . . .
C32 C 0.64803(10) 0.24369(10) 0.58428(8) 0.0154(3) Uani 1 1 d . . . . .
H32 H 0.677742 0.198316 0.562185 0.019 Uiso 1 1 calc R U . . .
C31 C 0.69859(10) 0.30522(10) 0.61964(8) 0.0150(3) Uani 1 1 d . . . . .
C39 C 0.79989(10) 0.30189(10) 0.61948(8) 0.0182(3) Uani 1 1 d . . . . .
C42 C 0.83374(11) 0.22609(11) 0.57726(10) 0.0257(4) Uani 1 1 d . . . . .
H42A H 0.813228 0.172601 0.597588 0.039 Uiso 1 1 calc R U . . .
H42B H 0.898253 0.226797 0.578249 0.039 Uiso 1 1 calc R U . . .
H42C H 0.811326 0.230536 0.529013 0.039 Uiso 1 1 calc R U . . .
C41 C 0.83385(11) 0.38400(11) 0.58545(9) 0.0217(4) Uani 1 1 d . . . . .
H41A H 0.806104 0.390444 0.539003 0.033 Uiso 1 1 calc R U . . .
H41B H 0.897872 0.380463 0.581512 0.033 Uiso 1 1 calc R U . . .
H41C H 0.819176 0.433329 0.614172 0.033 Uiso 1 1 calc R U . . .
C40 C 0.83953(11) 0.29273(12) 0.69378(9) 0.0242(4) Uani 1 1 d . . . . .
H40A H 0.819903 0.340390 0.722397 0.036 Uiso 1 1 calc R U . . .
H40B H 0.903929 0.293189 0.692338 0.036 Uiso 1 1 calc R U . . .
H40C H 0.820012 0.238771 0.713926 0.036 Uiso 1 1 calc R U . . .
C30 C 0.65466(10) 0.37268(10) 0.65410(8) 0.0141(3) Uani 1 1 d . . . . .
C22 C 0.53222(11) 0.41250(10) 0.79784(8) 0.0175(3) Uani 1 1 d . . . . .
H22A H 0.566246 0.431052 0.839969 0.021 Uiso 1 1 calc R U . . .
H22B H 0.559661 0.359678 0.780428 0.021 Uiso 1 1 calc R U . . .
C23 C 0.43851(11) 0.39368(10) 0.81686(8) 0.0177(3) Uani 1 1 d . . . . .
C27 C 0.31034(12) 0.44916(13) 0.85628(10) 0.0310(4) Uani 1 1 d . . . . .
H27 H 0.277367 0.497217 0.870554 0.037 Uiso 1 1 calc R U . . .
C26 C 0.27003(12) 0.37010(13) 0.85631(9) 0.0305(4) Uani 1 1 d . . . . .
H26 H 0.211460 0.363943 0.871353 0.037 Uiso 1 1 calc R U . . .
C25 C 0.31642(12) 0.30077(12) 0.83417(9) 0.0280(4) Uani 1 1 d . . . . .
H25 H 0.290190 0.245721 0.832801 0.034 Uiso 1 1 calc R U . . .
C24 C 0.40243(12) 0.31232(11) 0.81375(8) 0.0229(4) Uani 1 1 d . . . . .
H24 H 0.435942 0.265396 0.797956 0.027 Uiso 1 1 calc R U . . .
C2 C 0.44147(10) 0.59700(9) 0.64054(8) 0.0145(3) Uani 1 1 d . . . . .
C6 C 0.38248(12) 0.68685(11) 0.72078(9) 0.0249(4) Uani 1 1 d . . . . .
H6 H 0.381740 0.707955 0.767072 0.030 Uiso 1 1 calc R U . . .
C5 C 0.32171(12) 0.71916(11) 0.67237(10) 0.0266(4) Uani 1 1 d . . . . .
H5 H 0.280491 0.761497 0.685102 0.032 Uiso 1 1 calc R U . . .
C4 C 0.32253(12) 0.68835(12) 0.60523(10) 0.0304(4) Uani 1 1 d . . . . .
H4 H 0.282074 0.709551 0.570673 0.036 Uiso 1 1 calc R U . . .
C3 C 0.38320(11) 0.62599(11) 0.58883(9) 0.0236(4) Uani 1 1 d . . . . .
H3A H 0.384782 0.603571 0.542987 0.028 Uiso 1 1 calc R U . . .
C14 C 0.82022(11) 0.64470(12) 0.37043(9) 0.0256(4) Uani 1 1 d . . . . .
C17 C 0.91473(12) 0.66598(14) 0.35140(10) 0.0333(5) Uani 1 1 d . . . . .
H17A H 0.932011 0.720775 0.372314 0.050 Uiso 1 1 calc R U . . .
H17B H 0.918221 0.669715 0.300699 0.050 Uiso 1 1 calc R U . . .
H17C H 0.954471 0.621088 0.369013 0.050 Uiso 1 1 calc R U . . .
C15 C 0.79278(13) 0.56272(14) 0.33185(10) 0.0343(5) Uani 1 1 d . . . . .
H15A H 0.829533 0.515170 0.348753 0.051 Uiso 1 1 calc R U . . .
H15B H 0.800408 0.570349 0.281832 0.051 Uiso 1 1 calc R U . . .
H15C H 0.730854 0.550261 0.340319 0.051 Uiso 1 1 calc R U . . .
C16 C 0.76026(12) 0.71858(14) 0.34589(10) 0.0332(5) Uani 1 1 d . . . . .
H16A H 0.698645 0.703308 0.352853 0.050 Uiso 1 1 calc R U . . .
H16B H 0.768778 0.729497 0.296385 0.050 Uiso 1 1 calc R U . . .
H16C H 0.775142 0.770032 0.372776 0.050 Uiso 1 1 calc R U . . .
C18 C 0.95294(10) 0.65087(11) 0.62014(8) 0.0203(3) Uani 1 1 d . . . . .
C21 C 0.93315(12) 0.72121(13) 0.67264(10) 0.0328(4) Uani 1 1 d . . . . .
H21A H 0.920475 0.774666 0.647793 0.049 Uiso 1 1 calc R U . . .
H21B H 0.984286 0.729199 0.704380 0.049 Uiso 1 1 calc R U . . .
H21C H 0.882013 0.704800 0.699338 0.049 Uiso 1 1 calc R U . . .
C19 C 0.97490(13) 0.56754(13) 0.65867(11) 0.0344(5) Uani 1 1 d . . . . .
H19A H 0.923732 0.549007 0.684441 0.052 Uiso 1 1 calc R U . . .
H19B H 1.024958 0.576905 0.691237 0.052 Uiso 1 1 calc R U . . .
H19C H 0.990055 0.523427 0.624985 0.052 Uiso 1 1 calc R U . . .
C20 C 1.03548(12) 0.67811(15) 0.58214(10) 0.0380(5) Uani 1 1 d . . . . .
H20A H 1.051567 0.633330 0.549326 0.057 Uiso 1 1 calc R U . . .
H20B H 1.084116 0.687131 0.616095 0.057 Uiso 1 1 calc R U . . .
H20C H 1.023502 0.731284 0.556698 0.057 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 79.78(4) . . ?
O1 Sn1 N3 151.31(4) . . ?
O2 Sn1 O1 90.84(4) . . ?
O2 Sn1 N1 83.10(4) . . ?
O2 Sn1 N3 78.35(4) . . ?
N1 Sn1 N3 72.64(4) . . ?
C9 O1 Sn1 137.23(10) . . ?
C30 O2 Sn1 132.72(10) . . ?
C7 N1 Sn1 125.69(10) . . ?
C7 N1 C1 115.58(12) . . ?
C1 N1 Sn1 116.43(9) . . ?
Sn1 N3 H3 106.4 . . ?
C28 N3 Sn1 106.00(9) . . ?
C28 N3 H3 106.4 . . ?
C28 N3 C22 113.32(12) . . ?
C22 N3 Sn1 117.67(9) . . ?
C22 N3 H3 106.4 . . ?
C6 N2 C2 117.80(14) . . ?
O1 C9 C10 121.34(14) . . ?
O1 C9 C8 120.69(14) . . ?
C8 C9 C10 117.97(14) . . ?
C9 C10 C18 120.37(14) . . ?
C11 C10 C9 118.20(14) . . ?
C11 C10 C18 121.42(14) . . ?
C10 C11 H11 117.6 . . ?
C10 C11 C12 124.73(15) . . ?
C12 C11 H11 117.6 . . ?
C11 C12 C14 123.66(15) . . ?
C13 C12 C11 116.24(15) . . ?
C13 C12 C14 120.08(14) . . ?
C27 N4 C23 117.59(15) . . ?
C12 C13 H13 118.8 . . ?
C12 C13 C8 122.33(15) . . ?
C8 C13 H13 118.8 . . ?
C9 C8 C7 124.16(14) . . ?
C13 C8 C9 120.51(14) . . ?
C13 C8 C7 115.33(14) . . ?
N1 C7 C8 130.27(14) . . ?
N1 C7 H7 114.9 . . ?
C8 C7 H7 114.9 . . ?
N1 C1 H1 107.4 . . ?
N1 C1 C28 108.00(12) . . ?
N1 C1 C2 112.04(12) . . ?
C28 C1 H1 107.4 . . ?
C2 C1 H1 107.4 . . ?
C2 C1 C28 114.25(12) . . ?
N3 C28 C1 107.87(12) . . ?
N3 C28 H28 108.4 . . ?
N3 C28 C29 112.90(12) . . ?
C1 C28 H28 108.4 . . ?
C29 C28 C1 110.78(12) . . ?
C29 C28 H28 108.4 . . ?
C34 C29 C28 115.86(13) . . ?
C34 C29 C30 119.77(14) . . ?
C30 C29 C28 124.33(13) . . ?
C29 C34 H34 118.5 . . ?
C33 C34 C29 123.03(14) . . ?
C33 C34 H34 118.5 . . ?
C34 C33 C35 120.47(14) . . ?
C34 C33 C32 116.45(14) . . ?
C32 C33 C35 123.04(14) . . ?
C33 C35 C36 108.65(12) . . ?
C37 C35 C33 110.49(13) . . ?
C37 C35 C36 108.74(14) . . ?
C38 C35 C33 112.13(13) . . ?
C38 C35 C37 107.94(14) . . ?
C38 C35 C36 108.82(13) . . ?
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 . . ?
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 . . ?
C33 C32 H32 118.2 . . ?
C31 C32 C33 123.59(14) . . ?
C31 C32 H32 118.2 . . ?
C32 C31 C39 120.65(14) . . ?
C32 C31 C30 118.68(14) . . ?
C30 C31 C39 120.64(14) . . ?
C42 C39 C31 112.29(13) . . ?
C42 C39 C41 107.34(13) . . ?
C42 C39 C40 106.92(13) . . ?
C41 C39 C31 108.77(13) . . ?
C40 C39 C31 111.20(13) . . ?
C40 C39 C41 110.26(14) . . ?
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 . . ?
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 . . ?
O2 C30 C29 123.19(13) . . ?
O2 C30 C31 118.49(13) . . ?
C29 C30 C31 118.32(13) . . ?
N3 C22 H22A 109.3 . . ?
N3 C22 H22B 109.3 . . ?
N3 C22 C23 111.82(13) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
N4 C23 C22 114.61(14) . . ?
N4 C23 C24 122.51(16) . . ?
C24 C23 C22 122.88(15) . . ?
N4 C27 H27 118.2 . . ?
N4 C27 C26 123.65(18) . . ?
C26 C27 H27 118.2 . . ?
C27 C26 H26 120.7 . . ?
C25 C26 C27 118.53(17) . . ?
C25 C26 H26 120.7 . . ?
C26 C25 H25 120.6 . . ?
C26 C25 C24 118.89(17) . . ?
C24 C25 H25 120.6 . . ?
C23 C24 C25 118.79(17) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
N2 C2 C1 117.09(13) . . ?
N2 C2 C3 122.55(15) . . ?
C3 C2 C1 120.36(14) . . ?
N2 C6 H6 118.3 . . ?
N2 C6 C5 123.40(16) . . ?
C5 C6 H6 118.3 . . ?
C6 C5 H5 120.8 . . ?
C4 C5 C6 118.34(16) . . ?
C4 C5 H5 120.8 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.11(17) . . ?
C3 C4 H4 120.4 . . ?
C2 C3 C4 118.78(16) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C12 C14 C16 108.84(14) . . ?
C17 C14 C12 112.36(14) . . ?
C17 C14 C15 107.99(16) . . ?
C17 C14 C16 108.29(15) . . ?
C15 C14 C12 109.87(15) . . ?
C15 C14 C16 109.46(15) . . ?
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 . . ?
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 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 . . ?
C21 C18 C10 110.62(14) . . ?
C21 C18 C19 109.80(15) . . ?
C21 C18 C20 107.21(15) . . ?
C19 C18 C10 109.51(14) . . ?
C19 C18 C20 107.41(15) . . ?
C20 C18 C10 112.21(14) . . ?
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 . . ?
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 . . ?
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 2.1737(11) . ?
Sn1 O2 2.0653(11) . ?
Sn1 N1 2.2896(13) . ?
Sn1 N3 2.4522(13) . ?
O1 C9 1.3109(18) . ?
O2 C30 1.3434(18) . ?
N1 C7 1.296(2) . ?
N1 C1 1.4812(19) . ?
N3 H3 1.0000 . ?
N3 C28 1.4726(19) . ?
N3 C22 1.475(2) . ?
N2 C2 1.342(2) . ?
N2 C6 1.336(2) . ?
C9 C10 1.430(2) . ?
C9 C8 1.422(2) . ?
C10 C11 1.384(2) . ?
C10 C18 1.543(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.412(2) . ?
C12 C13 1.372(2) . ?
C12 C14 1.534(2) . ?
N4 C23 1.338(2) . ?
N4 C27 1.334(2) . ?
C13 H13 0.9500 . ?
C13 C8 1.410(2) . ?
C8 C7 1.433(2) . ?
C7 H7 0.9500 . ?
C1 H1 1.0000 . ?
C1 C28 1.547(2) . ?
C1 C2 1.519(2) . ?
C28 H28 1.0000 . ?
C28 C29 1.526(2) . ?
C29 C34 1.394(2) . ?
C29 C30 1.418(2) . ?
C34 H34 0.9500 . ?
C34 C33 1.386(2) . ?
C33 C35 1.535(2) . ?
C33 C32 1.397(2) . ?
C35 C37 1.531(2) . ?
C35 C36 1.539(2) . ?
C35 C38 1.529(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C31 1.395(2) . ?
C31 C39 1.540(2) . ?
C31 C30 1.425(2) . ?
C39 C42 1.537(2) . ?
C39 C41 1.540(2) . ?
C39 C40 1.539(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.511(2) . ?
C23 C24 1.388(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.382(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.371(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.389(3) . ?
C24 H24 0.9500 . ?
C2 C3 1.386(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.385(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.387(2) . ?
C3 H3A 0.9500 . ?
C14 C17 1.531(2) . ?
C14 C15 1.534(3) . ?
C14 C16 1.537(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 C21 1.531(2) . ?
C18 C19 1.532(3) . ?
C18 C20 1.533(2) . ?
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 . ?
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 C9 C10 -168.49(11) . . . . ?
Sn1 O1 C9 C8 11.9(2) . . . . ?
Sn1 O2 C30 C29 -20.2(2) . . . . ?
Sn1 O2 C30 C31 160.65(11) . . . . ?
Sn1 N1 C7 C8 -11.8(2) . . . . ?
Sn1 N1 C1 C28 -32.91(14) . . . . ?
Sn1 N1 C1 C2 93.78(12) . . . . ?
Sn1 N3 C28 C1 -53.29(12) . . . . ?
Sn1 N3 C28 C29 69.45(12) . . . . ?
Sn1 N3 C22 C23 162.98(10) . . . . ?
O1 C9 C10 C11 -179.76(14) . . . . ?
O1 C9 C10 C18 0.9(2) . . . . ?
O1 C9 C8 C13 -179.36(14) . . . . ?
O1 C9 C8 C7 -0.2(2) . . . . ?
N1 C1 C28 N3 58.29(15) . . . . ?
N1 C1 C28 C29 -65.74(15) . . . . ?
N1 C1 C2 N2 -69.89(17) . . . . ?
N1 C1 C2 C3 110.18(16) . . . . ?
N3 C28 C29 C34 140.53(13) . . . . ?
N3 C28 C29 C30 -41.6(2) . . . . ?
N3 C22 C23 N4 -55.20(18) . . . . ?
N3 C22 C23 C24 125.09(16) . . . . ?
N2 C2 C3 C4 -0.7(3) . . . . ?
N2 C6 C5 C4 0.2(3) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C9 C10 C18 C21 -59.4(2) . . . . ?
C9 C10 C18 C19 61.7(2) . . . . ?
C9 C10 C18 C20 -179.10(16) . . . . ?
C9 C8 C7 N1 1.6(3) . . . . ?
C10 C9 C8 C13 1.1(2) . . . . ?
C10 C9 C8 C7 -179.83(14) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C10 C11 C12 C14 179.13(16) . . . . ?
C11 C10 C18 C21 121.25(17) . . . . ?
C11 C10 C18 C19 -117.60(18) . . . . ?
C11 C10 C18 C20 1.6(2) . . . . ?
C11 C12 C13 C8 0.5(2) . . . . ?
C11 C12 C14 C17 4.6(3) . . . . ?
C11 C12 C14 C15 124.88(18) . . . . ?
C11 C12 C14 C16 -115.29(18) . . . . ?
C12 C13 C8 C9 -1.3(2) . . . . ?
C12 C13 C8 C7 179.53(15) . . . . ?
N4 C23 C24 C25 -1.5(2) . . . . ?
N4 C27 C26 C25 -1.6(3) . . . . ?
C13 C12 C14 C17 -176.66(16) . . . . ?
C13 C12 C14 C15 -56.4(2) . . . . ?
C13 C12 C14 C16 63.4(2) . . . . ?
C13 C8 C7 N1 -179.26(15) . . . . ?
C8 C9 C10 C11 -0.2(2) . . . . ?
C8 C9 C10 C18 -179.53(14) . . . . ?
C7 N1 C1 C28 130.87(13) . . . . ?
C7 N1 C1 C2 -102.44(15) . . . . ?
C1 N1 C7 C8 -173.85(15) . . . . ?
C1 C28 C29 C34 -98.37(15) . . . . ?
C1 C28 C29 C30 79.53(18) . . . . ?
C1 C2 C3 C4 179.23(16) . . . . ?
C28 N3 C22 C23 -72.63(16) . . . . ?
C28 C1 C2 N2 53.34(18) . . . . ?
C28 C1 C2 C3 -126.59(16) . . . . ?
C28 C29 C34 C33 176.21(14) . . . . ?
C28 C29 C30 O2 7.4(2) . . . . ?
C28 C29 C30 C31 -173.49(14) . . . . ?
C29 C34 C33 C35 176.90(14) . . . . ?
C29 C34 C33 C32 -1.1(2) . . . . ?
C34 C29 C30 O2 -174.77(14) . . . . ?
C34 C29 C30 C31 4.3(2) . . . . ?
C34 C33 C35 C37 49.07(19) . . . . ?
C34 C33 C35 C36 -70.15(18) . . . . ?
C34 C33 C35 C38 169.52(14) . . . . ?
C34 C33 C32 C31 1.4(2) . . . . ?
C33 C32 C31 C39 -176.92(14) . . . . ?
C33 C32 C31 C30 1.2(2) . . . . ?
C35 C33 C32 C31 -176.54(14) . . . . ?
C32 C33 C35 C37 -133.08(16) . . . . ?
C32 C33 C35 C36 107.70(16) . . . . ?
C32 C33 C35 C38 -12.6(2) . . . . ?
C32 C31 C39 C42 0.2(2) . . . . ?
C32 C31 C39 C41 118.83(16) . . . . ?
C32 C31 C39 C40 -119.57(16) . . . . ?
C32 C31 C30 O2 175.13(13) . . . . ?
C32 C31 C30 C29 -4.0(2) . . . . ?
C39 C31 C30 O2 -6.8(2) . . . . ?
C39 C31 C30 C29 174.09(13) . . . . ?
C30 C29 C34 C33 -1.8(2) . . . . ?
C30 C31 C39 C42 -177.88(14) . . . . ?
C30 C31 C39 C41 -59.23(18) . . . . ?
C30 C31 C39 C40 62.37(19) . . . . ?
C22 N3 C28 C1 176.19(12) . . . . ?
C22 N3 C28 C29 -61.07(16) . . . . ?
C22 C23 C24 C25 178.17(15) . . . . ?
C23 N4 C27 C26 0.4(3) . . . . ?
C27 N4 C23 C22 -178.59(15) . . . . ?
C27 N4 C23 C24 1.1(2) . . . . ?
C27 C26 C25 C24 1.1(3) . . . . ?
C26 C25 C24 C23 0.3(2) . . . . ?
C2 N2 C6 C5 -1.2(3) . . . . ?
C2 C1 C28 N3 -67.10(16) . . . . ?
C2 C1 C28 C29 168.87(12) . . . . ?
C6 N2 C2 C1 -178.46(14) . . . . ?
C6 N2 C2 C3 1.5(2) . . . . ?
C6 C5 C4 C3 0.6(3) . . . . ?
C5 C4 C3 C2 -0.4(3) . . . . ?
C14 C12 C13 C8 -178.25(15) . . . . ?
C18 C10 C11 C12 178.78(16) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 7.2 0.0 ?
2 0.000 0.000 0.500 535.1 103.7 ?
3 0.000 0.500 0.000 535.1 103.7 ?
4 0.000 0.500 0.500 7.2 0.0 ?
