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#$Date: 2021-07-01 10:08:35 +0300 (Thu, 01 Jul 2021) $
#$Revision: 266849 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/38/1563823.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_1563823
loop_
_publ_author_name
'Schwarzer, Sandra'
'Böhme, Uwe'
'Fels, Sabine'
'Günther, Betty'
'Brendler, Erica'
_publ_section_title
;
 (S)-N-[(2-hydroxynaphthalen-1-yl)methylidene]valine -- A valuable ligand
 for the preparation of chiral complexes
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              136
_journal_page_last               147
_journal_paper_doi               10.1016/j.ica.2018.08.011
_journal_volume                  483
_journal_year                    2018
_chemical_formula_moiety         'C32 H30 N2 O6 Sn, C H4 O'
_chemical_formula_sum            'C33 H34 N2 O7 Sn'
_chemical_formula_weight         689.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                100.391(4)
_cell_angle_beta                 102.456(4)
_cell_angle_gamma                111.831(4)
_cell_formula_units_Z            2
_cell_length_a                   10.4688(5)
_cell_length_b                   12.2437(6)
_cell_length_c                   13.4006(7)
_cell_measurement_reflns_used    48130
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      1.62
_cell_volume                     1491.22(15)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.381
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.381
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48130
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.381
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.438
_diffrn_reflns_theta_min         1.871
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.8535
_exptl_absorpt_correction_T_min  0.7721
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED; Stoe, 2009'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       Prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         3.348
_refine_diff_density_min         -2.603
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+21.9004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.1903
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5984
_reflns_number_total             6598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            k67f_3.cif
_cod_data_source_block           k67f_3
_cod_original_cell_volume        1491.21(14)
_cod_database_code               1563823
_shelx_shelxl_version_number     2014/7
_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_min   0.772
_shelx_estimated_absorpt_t_max   0.853
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.28275(5) 0.02853(5) 0.71971(4) 0.02502(13) Uani 1 1 d . . . . .
O1 O 0.3374(5) -0.1133(5) 0.7156(4) 0.0310(11) Uani 1 1 d . . . . .
O2 O 0.2189(6) 0.1605(5) 0.6815(4) 0.0307(11) Uani 1 1 d . . . . .
O3 O 0.1320(6) 0.2274(5) 0.5520(4) 0.0384(12) Uani 1 1 d . . . . .
N1 N 0.2240(6) -0.0274(5) 0.5512(4) 0.0222(11) Uani 1 1 d . . . . .
C1 C 0.2038(7) -0.2366(6) 0.5329(6) 0.0270(14) Uani 1 1 d . . . . .
C2 C 0.2845(7) -0.2173(6) 0.6381(6) 0.0282(14) Uani 1 1 d . . . . .
C3 C 0.3172(8) -0.3135(7) 0.6666(6) 0.0351(16) Uani 1 1 d . . . . .
H3 H 0.3760 -0.2990 0.7367 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2653(9) -0.4241(7) 0.5950(7) 0.0383(18) Uani 1 1 d . . . . .
H4 H 0.2893 -0.4859 0.6160 0.046 Uiso 1 1 calc R U . . .
C5 C 0.1167(9) -0.5706(7) 0.4187(7) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.1392 -0.6322 0.4413 0.051 Uiso 1 1 calc R U . . .
C6 C 0.0268(9) -0.5996(7) 0.3178(7) 0.0407(19) Uani 1 1 d . . . . .
H6 H -0.0111 -0.6799 0.2704 0.049 Uiso 1 1 calc R U . . .
C7 C -0.0085(8) -0.5086(7) 0.2852(7) 0.0363(17) Uani 1 1 d . . . . .
H7 H -0.0728 -0.5282 0.2159 0.044 Uiso 1 1 calc R U . . .
C8 C 0.0488(8) -0.3921(7) 0.3525(6) 0.0324(15) Uani 1 1 d . . . . .
H8 H 0.0238 -0.3324 0.3280 0.039 Uiso 1 1 calc R U . . .
C9 C 0.1439(8) -0.3572(6) 0.4572(6) 0.0289(14) Uani 1 1 d . . . . .
C10 C 0.1766(8) -0.4520(7) 0.4898(6) 0.0315(15) Uani 1 1 d . . . . .
C11 C 0.1823(7) -0.1405(6) 0.4964(5) 0.0251(13) Uani 1 1 d . . . . .
H11 H 0.1311 -0.1617 0.4229 0.030 Uiso 1 1 calc R U . . .
C12 C 0.1911(7) 0.0598(6) 0.4988(5) 0.0241(13) Uani 1 1 d . . . . .
H12 H 0.0956 0.0130 0.4417 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1778(7) 0.1565(6) 0.5802(5) 0.0261(13) Uani 1 1 d . . . . .
C14 C 0.3057(8) 0.1260(7) 0.4466(5) 0.0296(14) Uani 1 1 d . . . . .
H14 H 0.2690 0.1776 0.4100 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4519(8) 0.2130(8) 0.5286(7) 0.0436(19) Uani 1 1 d . . . . .
H15A H 0.4891 0.1668 0.5697 0.065 Uiso 1 1 calc R U . . .
H15B H 0.4405 0.2767 0.5768 0.065 Uiso 1 1 calc R U . . .
H15C H 0.5201 0.2516 0.4918 0.065 Uiso 1 1 calc R U . . .
C16 C 0.3205(10) 0.0356(8) 0.3611(6) 0.044(2) Uani 1 1 d . . . . .
H16A H 0.3799 0.0806 0.3217 0.067 Uiso 1 1 calc R U . . .
H16B H 0.2244 -0.0213 0.3118 0.067 Uiso 1 1 calc R U . . .
H16C H 0.3668 -0.0107 0.3946 0.067 Uiso 1 1 calc R U . . .
O4 O 0.4948(5) 0.1407(4) 0.7569(4) 0.0292(10) Uani 1 1 d . . . . .
O5 O 0.0781(5) -0.0701(5) 0.7294(4) 0.0304(10) Uani 1 1 d . . . . .
O6 O -0.0628(6) -0.0839(6) 0.8347(4) 0.0460(14) Uani 1 1 d . . . . .
N2 N 0.3110(6) 0.0977(5) 0.8842(4) 0.0255(11) Uani 1 1 d . . . . .
C17 C 0.5325(7) 0.2831(6) 0.9228(5) 0.0260(13) Uani 1 1 d . . . . .
C18 C 0.5697(7) 0.2461(6) 0.8302(5) 0.0263(13) Uani 1 1 d . . . . .
C19 C 0.7004(8) 0.3258(7) 0.8164(6) 0.0368(17) Uani 1 1 d . . . . .
H19 H 0.7273 0.3003 0.7561 0.044 Uiso 1 1 calc R U . . .
C20 C 0.7864(9) 0.4369(8) 0.8881(6) 0.0402(18) Uani 1 1 d . . . . .
H20 H 0.8726 0.4876 0.8765 0.048 Uiso 1 1 calc R U . . .
C21 C 0.8410(9) 0.5995(8) 1.0509(7) 0.0416(18) Uani 1 1 d . . . . .
H21 H 0.9259 0.6502 1.0378 0.050 Uiso 1 1 calc R U . . .
C22 C 0.8067(9) 0.6428(7) 1.1376(6) 0.0412(18) Uani 1 1 d . . . . .
H22 H 0.8660 0.7235 1.1838 0.049 Uiso 1 1 calc R U . . .
C23 C 0.6829(9) 0.5667(7) 1.1576(6) 0.0374(17) Uani 1 1 d . . . . .
H23 H 0.6597 0.5961 1.2187 0.045 Uiso 1 1 calc R U . . .
C24 C 0.5944(8) 0.4507(7) 1.0909(5) 0.0308(15) Uani 1 1 d . . . . .
H24 H 0.5114 0.4011 1.1068 0.037 Uiso 1 1 calc R U . . .
C25 C 0.6248(7) 0.4032(7) 0.9979(5) 0.0271(14) Uani 1 1 d . . . . .
C26 C 0.7527(8) 0.4808(7) 0.9801(6) 0.0342(16) Uani 1 1 d . . . . .
C27 C 0.4078(7) 0.2043(6) 0.9447(5) 0.0257(13) Uani 1 1 d . . . . .
H27 H 0.3949 0.2336 1.0108 0.031 Uiso 1 1 calc R U . . .
C28 C 0.1914(7) 0.0246(7) 0.9187(5) 0.0287(14) Uani 1 1 d . . . . .
H28 H 0.1715 0.0799 0.9716 0.034 Uiso 1 1 calc R U . . .
C29 C 0.0572(7) -0.0479(7) 0.8215(6) 0.0323(15) Uani 1 1 d . . . . .
C30 C 0.2333(10) -0.0656(9) 0.9703(8) 0.057(3) Uani 1 1 d . . . . .
H30 H 0.2696 -0.1079 0.9199 0.068 Uiso 1 1 calc R U . . .
C31 C 0.1183(13) -0.1600(12) 0.9898(11) 0.088(4) Uani 1 1 d . . . . .
H31A H 0.0802 -0.1222 1.0397 0.133 Uiso 1 1 calc R U . . .
H31B H 0.1555 -0.2131 1.0207 0.133 Uiso 1 1 calc R U . . .
H31C H 0.0407 -0.2091 0.9225 0.133 Uiso 1 1 calc R U . . .
C32 C 0.3612(10) 0.0076(9) 1.0748(7) 0.053(2) Uani 1 1 d . . . . .
H32A H 0.3349 0.0606 1.1223 0.080 Uiso 1 1 calc R U . . .
H32B H 0.4466 0.0583 1.0580 0.080 Uiso 1 1 calc R U . . .
H32C H 0.3828 -0.0497 1.1101 0.080 Uiso 1 1 calc R U . . .
C33 C 0.3540(11) 0.3779(10) 0.2617(9) 0.063(3) Uani 1 1 d . . . . .
H33A H 0.4037 0.3674 0.3277 0.094 Uiso 1 1 calc R U . . .
H33B H 0.2653 0.3842 0.2680 0.094 Uiso 1 1 calc R U . . .
H33C H 0.4177 0.4529 0.2496 0.094 Uiso 1 1 calc R U . . .
O7 O 0.3190(8) 0.2769(7) 0.1762(6) 0.072(2) Uani 1 1 d . . . . .
H7A H 0.2359 0.2232 0.1675 0.107 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
O1 Sn1 O4 88.1(2) . .
O1 Sn1 O2 164.95(19) . .
O4 Sn1 O2 92.9(2) . .
O1 Sn1 O5 93.7(2) . .
O4 Sn1 O5 163.26(18) . .
O2 Sn1 O5 89.5(2) . .
O1 Sn1 N1 86.4(2) . .
O4 Sn1 N1 100.6(2) . .
O2 Sn1 N1 78.64(19) . .
O5 Sn1 N1 96.1(2) . .
O1 Sn1 N2 103.2(2) . .
O4 Sn1 N2 85.2(2) . .
O2 Sn1 N2 91.8(2) . .
O5 Sn1 N2 78.2(2) . .
N1 Sn1 N2 169.0(2) . .
C2 O1 Sn1 128.1(4) . .
C13 O2 Sn1 118.4(4) . .
C11 N1 C12 120.3(5) . .
C11 N1 Sn1 122.6(4) . .
C12 N1 Sn1 114.7(4) . .
C2 C1 C11 122.4(6) . .
C2 C1 C9 119.3(6) . .
C11 C1 C9 118.3(6) . .
O1 C2 C1 124.7(6) . .
O1 C2 C3 115.6(6) . .
C1 C2 C3 119.7(7) . .
C4 C3 C2 120.7(7) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C10 122.5(7) . .
C3 C4 H4 118.7 . .
C10 C4 H4 118.7 . .
C6 C5 C10 121.8(7) . .
C6 C5 H5 119.1 . .
C10 C5 H5 119.1 . .
C5 C6 C7 118.9(7) . .
C5 C6 H6 120.6 . .
C7 C6 H6 120.6 . .
C8 C7 C6 120.6(8) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C8 C9 122.6(7) . .
C7 C8 H8 118.7 . .
C9 C8 H8 118.7 . .
C8 C9 C10 116.1(7) . .
C8 C9 C1 124.8(6) . .
C10 C9 C1 119.0(7) . .
C5 C10 C4 121.3(7) . .
C5 C10 C9 120.1(7) . .
C4 C10 C9 118.6(7) . .
N1 C11 C1 128.1(6) . .
N1 C11 H11 116.0 . .
C1 C11 H11 116.0 . .
N1 C12 C13 109.5(5) . .
N1 C12 C14 114.0(5) . .
C13 C12 C14 108.9(5) . .
N1 C12 H12 108.1 . .
C13 C12 H12 108.1 . .
C14 C12 H12 108.1 . .
O3 C13 O2 121.6(6) . .
O3 C13 C12 120.8(6) . .
O2 C13 C12 117.6(5) . .
C16 C14 C15 111.6(7) . .
C16 C14 C12 112.0(6) . .
C15 C14 C12 112.7(6) . .
C16 C14 H14 106.7 . .
C15 C14 H14 106.7 . .
C12 C14 H14 106.7 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 O4 Sn1 128.0(4) . .
C29 O5 Sn1 117.8(4) . .
C27 N2 C28 121.0(6) . .
C27 N2 Sn1 124.5(4) . .
C28 N2 Sn1 113.4(4) . .
C18 C17 C27 122.0(6) . .
C18 C17 C25 119.0(6) . .
C27 C17 C25 118.9(6) . .
O4 C18 C17 124.6(6) . .
O4 C18 C19 116.1(6) . .
C17 C18 C19 119.2(6) . .
C20 C19 C18 120.9(7) . .
C20 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C19 C20 C26 122.5(7) . .
C19 C20 H20 118.7 . .
C26 C20 H20 118.7 . .
C22 C21 C26 121.3(8) . .
C22 C21 H21 119.4 . .
C26 C21 H21 119.4 . .
C21 C22 C23 119.2(7) . .
C21 C22 H22 120.4 . .
C23 C22 H22 120.4 . .
C24 C23 C22 121.3(7) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C23 C24 C25 121.1(7) . .
C23 C24 H24 119.4 . .
C25 C24 H24 119.4 . .
C26 C25 C24 116.7(7) . .
C26 C25 C17 119.9(6) . .
C24 C25 C17 123.4(6) . .
C21 C26 C20 121.3(7) . .
C21 C26 C25 120.3(7) . .
C20 C26 C25 118.4(7) . .
N2 C27 C17 126.9(6) . .
N2 C27 H27 116.6 . .
C17 C27 H27 116.6 . .
N2 C28 C29 108.8(5) . .
N2 C28 C30 109.0(6) . .
C29 C28 C30 109.5(6) . .
N2 C28 H28 109.9 . .
C29 C28 H28 109.9 . .
C30 C28 H28 109.9 . .
O6 C29 O5 124.1(7) . .
O6 C29 C28 118.9(7) . .
O5 C29 C28 117.0(6) . .
C31 C30 C28 116.0(9) . .
C31 C30 C32 110.2(9) . .
C28 C30 C32 109.5(8) . .
C31 C30 H30 106.9 . .
C28 C30 H30 106.9 . .
C32 C30 H30 106.9 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O7 C33 H33A 109.5 . .
O7 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
O7 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C33 O7 H7A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O1 2.016(5) .
Sn1 O4 2.018(5) .
Sn1 O2 2.068(5) .
Sn1 O5 2.078(5) .
Sn1 N1 2.115(5) .
Sn1 N2 2.126(5) .
O1 C2 1.325(8) .
O2 C13 1.318(8) .
O3 C13 1.215(8) .
N1 C11 1.301(8) .
N1 C12 1.481(8) .
C1 C2 1.405(10) .
C1 C11 1.425(9) .
C1 C9 1.449(10) .
C2 C3 1.434(9) .
C3 C4 1.345(11) .
C3 H3 0.9500 .
C4 C10 1.411(11) .
C4 H4 0.9500 .
C5 C6 1.367(12) .
C5 C10 1.406(11) .
C5 H5 0.9500 .
C6 C7 1.408(11) .
C6 H6 0.9500 .
C7 C8 1.368(10) .
C7 H7 0.9500 .
C8 C9 1.417(10) .
C8 H8 0.9500 .
C9 C10 1.438(9) .
C11 H11 0.9500 .
C12 C13 1.527(9) .
C12 C14 1.558(9) .
C12 H12 1.0000 .
C14 C16 1.519(10) .
C14 C15 1.524(11) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
O4 C18 1.305(8) .
O5 C29 1.299(9) .
O6 C29 1.231(9) .
N2 C27 1.292(9) .
N2 C28 1.466(8) .
C17 C18 1.427(9) .
C17 C27 1.432(9) .
C17 C25 1.449(10) .
C18 C19 1.428(10) .
C19 C20 1.353(11) .
C19 H19 0.9500 .
C20 C26 1.422(11) .
C20 H20 0.9500 .
C21 C22 1.364(12) .
C21 C26 1.411(11) .
C21 H21 0.9500 .
C22 C23 1.401(12) .
C22 H22 0.9500 .
C23 C24 1.372(10) .
C23 H23 0.9500 .
C24 C25 1.428(9) .
C24 H24 0.9500 .
C25 C26 1.424(10) .
C27 H27 0.9500 .
C28 C29 1.524(9) .
C28 C30 1.547(11) .
C28 H28 1.0000 .
C30 C31 1.437(14) .
C30 C32 1.550(12) .
C30 H30 1.0000 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 O7 1.396(12) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
O7 H7A 0.8400 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C27 H27 O7 0.95 2.54 3.484(9) 169.8 1_556
O7 H7A O6 0.84 1.96 2.792(9) 168.5 2_556
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
Sn1 O1 C2 C1 15.9(10) . . . .
Sn1 O1 C2 C3 -165.5(5) . . . .
C11 C1 C2 O1 6.1(10) . . . .
C9 C1 C2 O1 -176.0(6) . . . .
C11 C1 C2 C3 -172.4(6) . . . .
C9 C1 C2 C3 5.4(10) . . . .
O1 C2 C3 C4 178.0(7) . . . .
C1 C2 C3 C4 -3.3(11) . . . .
C2 C3 C4 C10 -0.4(11) . . . .
C10 C5 C6 C7 -1.2(11) . . . .
C5 C6 C7 C8 1.6(11) . . . .
C6 C7 C8 C9 -0.7(11) . . . .
C7 C8 C9 C10 -0.5(10) . . . .
C7 C8 C9 C1 -177.8(7) . . . .
C2 C1 C9 C8 173.2(6) . . . .
C11 C1 C9 C8 -8.8(10) . . . .
C2 C1 C9 C10 -4.0(9) . . . .
C11 C1 C9 C10 173.9(6) . . . .
C6 C5 C10 C4 177.8(7) . . . .
C6 C5 C10 C9 0.0(11) . . . .
C3 C4 C10 C5 -176.0(7) . . . .
C3 C4 C10 C9 1.8(11) . . . .
C8 C9 C10 C5 0.8(10) . . . .
C1 C9 C10 C5 178.3(6) . . . .
C8 C9 C10 C4 -177.1(6) . . . .
C1 C9 C10 C4 0.4(10) . . . .
C12 N1 C11 C1 -179.9(6) . . . .
Sn1 N1 C11 C1 -18.5(9) . . . .
C2 C1 C11 N1 -3.7(11) . . . .
C9 C1 C11 N1 178.5(6) . . . .
C11 N1 C12 C13 151.0(6) . . . .
Sn1 N1 C12 C13 -11.8(6) . . . .
C11 N1 C12 C14 -86.8(7) . . . .
Sn1 N1 C12 C14 110.4(5) . . . .
Sn1 O2 C13 O3 176.2(5) . . . .
Sn1 O2 C13 C12 -4.4(8) . . . .
N1 C12 C13 O3 -169.9(6) . . . .
C14 C12 C13 O3 64.9(8) . . . .
N1 C12 C13 O2 10.6(8) . . . .
C14 C12 C13 O2 -114.5(6) . . . .
N1 C12 C14 C16 59.9(8) . . . .
C13 C12 C14 C16 -177.6(6) . . . .
N1 C12 C14 C15 -66.9(8) . . . .
C13 C12 C14 C15 55.6(8) . . . .
Sn1 O4 C18 C17 23.8(9) . . . .
Sn1 O4 C18 C19 -158.8(5) . . . .
C27 C17 C18 O4 1.3(10) . . . .
C25 C17 C18 O4 -179.7(6) . . . .
C27 C17 C18 C19 -176.0(6) . . . .
C25 C17 C18 C19 3.0(10) . . . .
O4 C18 C19 C20 -179.7(7) . . . .
C17 C18 C19 C20 -2.1(11) . . . .
C18 C19 C20 C26 0.0(13) . . . .
C26 C21 C22 C23 1.2(12) . . . .
C21 C22 C23 C24 -1.1(12) . . . .
C22 C23 C24 C25 -0.3(11) . . . .
C23 C24 C25 C26 1.6(10) . . . .
C23 C24 C25 C17 -177.8(7) . . . .
C18 C17 C25 C26 -1.8(10) . . . .
C27 C17 C25 C26 177.3(6) . . . .
C18 C17 C25 C24 177.6(6) . . . .
C27 C17 C25 C24 -3.3(10) . . . .
C22 C21 C26 C20 178.3(8) . . . .
C22 C21 C26 C25 0.1(12) . . . .
C19 C20 C26 C21 -177.0(8) . . . .
C19 C20 C26 C25 1.2(12) . . . .
C24 C25 C26 C21 -1.5(10) . . . .
C17 C25 C26 C21 178.0(7) . . . .
C24 C25 C26 C20 -179.7(7) . . . .
C17 C25 C26 C20 -0.3(10) . . . .
C28 N2 C27 C17 177.5(6) . . . .
Sn1 N2 C27 C17 -15.5(9) . . . .
C18 C17 C27 N2 -4.6(11) . . . .
C25 C17 C27 N2 176.4(6) . . . .
C27 N2 C28 C29 146.2(6) . . . .
Sn1 N2 C28 C29 -22.1(7) . . . .
C27 N2 C28 C30 -94.5(8) . . . .
Sn1 N2 C28 C30 97.2(6) . . . .
Sn1 O5 C29 O6 167.3(6) . . . .
Sn1 O5 C29 C28 -14.4(8) . . . .
N2 C28 C29 O6 -157.6(7) . . . .
C30 C28 C29 O6 83.4(9) . . . .
N2 C28 C29 O5 24.1(9) . . . .
C30 C28 C29 O5 -94.9(8) . . . .
N2 C28 C30 C31 -168.4(10) . . . .
C29 C28 C30 C31 -49.5(12) . . . .
N2 C28 C30 C32 66.1(10) . . . .
C29 C28 C30 C32 -175.0(7) . . . .
