#------------------------------------------------------------------------------
#$Date: 2022-11-11 04:22:00 +0200 (Fri, 11 Nov 2022) $
#$Revision: 279226 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/57/7245796.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_7245796
loop_
_publ_author_name
'Umar, Q.'
'Huang, Y.'
'Nazeer, A.'
'Yin, H.'
'Zhang, J. C.'
'Luo, M.'
'Meng, X. G.'
_publ_section_title
;
 Synthesis, characterization and anticancer activities of Zn2+, Cu2+, Co2+
 and Ni2+ complexes involving chiral amino alcohols
;
_journal_issue                   49
_journal_name_full               'RSC Advances'
_journal_page_first              32119
_journal_page_last               32128
_journal_paper_doi               10.1039/D2RA05576G
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C27 H25 N O3 Sn, C H4 O, C H2 Cl2'
_chemical_formula_sum            'C29 H31 Cl2 N O4 Sn'
_chemical_formula_weight         647.14
_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   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2bfnr6
_audit_creation_date             2022-03-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-03-12 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.573(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.638(4)
_cell_length_b                   17.168(7)
_cell_length_c                   18.399(5)
_cell_measurement_reflns_used    7942
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.207
_cell_measurement_theta_min      2.257
_cell_volume                     2893.1(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14894
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.749
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.7627
_exptl_absorpt_correction_T_min  0.6143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0314
_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)+(0.0439P)²+1.6396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4501
_reflns_number_total             5365
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra05576g2.cif
_cod_data_source_block           90506dm
_cod_database_code               7245796
_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   0.763
_shelx_estimated_absorpt_t_min   0.614
_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, All O(H) groups
2.a Riding coordinates:
 O3(H3A)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C29(H29A,H29B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
;
_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 0.15603(2) 0.25443(2) 0.99415(2) 0.03244(9) Uani 1 1 d . . . . .
O1 O 0.3616(2) 0.26285(12) 0.99845(14) 0.0446(5) Uani 1 1 d . . . . .
O2 O 0.5139(3) 0.23656(14) 1.13394(15) 0.0586(6) Uani 1 1 d . . . . .
O4 O 0.9140(3) 0.25531(14) 0.97169(18) 0.0624(7) Uani 1 1 d . . . . .
N1 N 0.6867(2) 0.27838(15) 0.94526(15) 0.0416(5) Uani 1 1 d . . . . .
H1 H 0.664332 0.294523 0.895866 0.050 Uiso 1 1 calc R . . . .
C1 C 0.8280(3) 0.25667(16) 0.99955(19) 0.0402(7) Uani 1 1 d . . . . .
C2 C 0.8619(3) 0.23765(17) 1.0825(2) 0.0437(7) Uani 1 1 d . . . . .
H2 H 0.957580 0.225427 1.123133 0.052 Uiso 1 1 calc R . . . .
C3 C 0.7563(3) 0.23705(16) 1.10335(19) 0.0400(6) Uani 1 1 d . . . . .
H3 H 0.781090 0.224768 1.158304 0.048 Uiso 1 1 calc R . . . .
C4 C 0.6087(3) 0.25482(14) 1.04280(18) 0.0312(6) Uani 1 1 d . . . . .
C5 C 0.5800(3) 0.27601(17) 0.96456(17) 0.0379(6) Uani 1 1 d . . . . .
H5 H 0.485028 0.289113 0.923545 0.045 Uiso 1 1 calc R . . . .
C6 C 0.4885(3) 0.25093(14) 1.06240(19) 0.0368(6) Uani 1 1 d . . . . .
C7 C 0.1870(4) 0.36473(17) 1.05591(19) 0.0466(7) Uani 1 1 d . . . . .
H7A H 0.114665 0.371213 1.072650 0.056 Uiso 1 1 calc R . . . .
H7B H 0.283002 0.366407 1.106361 0.056 Uiso 1 1 calc R . . . .
C8 C 0.1730(4) 0.42922(18) 0.99772(19) 0.0480(7) Uani 1 1 d . . . . .
C9 C 0.2933(5) 0.4664(2) 1.0043(3) 0.0712(10) Uani 1 1 d . . . . .
H9 H 0.386388 0.451898 1.046705 0.085 Uiso 1 1 calc R . . . .
C10 C 0.2769(6) 0.5254(3) 0.9481(3) 0.0953(15) Uani 1 1 d . . . . .
H10 H 0.358764 0.550373 0.953540 0.114 Uiso 1 1 calc R . . . .
C11 C 0.1404(7) 0.5467(2) 0.8850(3) 0.0902(15) Uani 1 1 d . . . . .
H11 H 0.129761 0.585651 0.847146 0.108 Uiso 1 1 calc R . . . .
C12 C 0.0212(6) 0.5112(2) 0.8777(3) 0.0783(12) Uani 1 1 d . . . . .
H12 H -0.071270 0.526278 0.835053 0.094 Uiso 1 1 calc R . . . .
C13 C 0.0353(4) 0.4528(2) 0.9328(2) 0.0594(9) Uani 1 1 d . . . . .
H13 H -0.047824 0.428745 0.926779 0.071 Uiso 1 1 calc R . . . .
C14 C 0.0323(3) 0.25772(16) 0.85884(18) 0.0410(7) Uani 1 1 d . . . . .
H14A H -0.030413 0.212217 0.838847 0.049 Uiso 1 1 calc R . . . .
H14B H -0.030255 0.303296 0.841483 0.049 Uiso 1 1 calc R . . . .
C15 C 0.1211(3) 0.25991(15) 0.81650(17) 0.0355(6) Uani 1 1 d . . . . .
C16 C 0.1675(3) 0.32986(17) 0.79970(17) 0.0419(7) Uani 1 1 d . . . . .
H16 H 0.142100 0.376700 0.814260 0.050 Uiso 1 1 calc R . . . .
C17 C 0.2515(3) 0.33054(19) 0.76137(19) 0.0484(7) Uani 1 1 d . . . . .
H17 H 0.280408 0.377822 0.749851 0.058 Uiso 1 1 calc R . . . .
C18 C 0.2921(4) 0.2619(2) 0.7403(2) 0.0510(8) Uani 1 1 d . . . . .
H18 H 0.347915 0.262578 0.714524 0.061 Uiso 1 1 calc R . . . .
C19 C 0.2491(3) 0.1925(2) 0.75797(18) 0.0508(8) Uani 1 1 d . . . . .
H19 H 0.277176 0.145837 0.744688 0.061 Uiso 1 1 calc R . . . .
C20 C 0.1645(3) 0.19142(18) 0.79533(18) 0.0440(7) Uani 1 1 d . . . . .
H20 H 0.136080 0.143833 0.806526 0.053 Uiso 1 1 calc R . . . .
C21 C 0.1906(3) 0.13886(17) 1.04616(19) 0.0448(7) Uani 1 1 d . . . . .
H21A H 0.285568 0.135967 1.097301 0.054 Uiso 1 1 calc R . . . .
H21B H 0.116831 0.126948 1.060592 0.054 Uiso 1 1 calc R . . . .
C22 C 0.1829(3) 0.08103(17) 0.98349(19) 0.0451(7) Uani 1 1 d . . . . .
C23 C 0.0519(4) 0.0442(2) 0.9271(2) 0.0626(9) Uani 1 1 d . . . . .
H23 H -0.032079 0.055173 0.928970 0.075 Uiso 1 1 calc R . . . .
C24 C 0.0457(6) -0.0087(2) 0.8682(3) 0.0843(14) Uani 1 1 d . . . . .
H24 H -0.042286 -0.033141 0.831453 0.101 Uiso 1 1 calc R . . . .
C25 C 0.1663(6) -0.0254(2) 0.8634(3) 0.0851(14) Uani 1 1 d . . . . .
H25 H 0.160854 -0.061045 0.823830 0.102 Uiso 1 1 calc R . . . .
C26 C 0.2961(5) 0.0108(2) 0.9175(3) 0.0795(12) Uani 1 1 d . . . . .
H26 H 0.378872 0.000039 0.914375 0.095 Uiso 1 1 calc R . . . .
C27 C 0.3039(4) 0.0634(2) 0.9769(2) 0.0607(9) Uani 1 1 d . . . . .
H27 H 0.392487 0.087463 1.013261 0.073 Uiso 1 1 calc R . . . .
O3 O 0.6395(3) 0.33764(18) 0.78776(16) 0.0820(8) Uani 1 1 d . . . . .
H3A H 0.609829 0.315078 0.742637 0.123 Uiso 1 1 d R . . . .
C28 C 0.6180(6) 0.4162(3) 0.7735(3) 0.1045(16) Uani 1 1 d . . . . .
H28A H 0.515588 0.426538 0.737753 0.157 Uiso 1 1 calc GR . . . .
H28B H 0.669587 0.434351 0.746579 0.157 Uiso 1 1 calc GR . . . .
H28C H 0.653664 0.442832 0.826360 0.157 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.6663(2) 0.07753(11) 0.72801(10) 0.1408(7) Uani 1 1 d . . . . .
Cl2 Cl 0.63999(17) 0.08200(8) 0.87653(10) 0.1133(4) Uani 1 1 d . . . . .
C29 C 0.6466(5) 0.1346(3) 0.7981(3) 0.0893(13) Uani 1 1 d . . . . .
H29A H 0.557529 0.164824 0.767348 0.107 Uiso 1 1 calc R . . . .
H29B H 0.727612 0.170925 0.824303 0.107 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_
_citation_id
_citation_doi
_citation_year
1 10.1515/ncrs-2022-0147 2022
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 O4 172.05(8) . 1_455 ?
C7 Sn1 O1 92.39(10) . . ?
C7 Sn1 O4 87.01(10) . 1_455 ?
C7 Sn1 C21 129.26(13) . . ?
C14 Sn1 O1 93.04(10) . . ?
C14 Sn1 O4 80.10(11) . 1_455 ?
C14 Sn1 C7 115.45(11) . . ?
C14 Sn1 C21 113.93(11) . . ?
C21 Sn1 O1 96.01(10) . . ?
C21 Sn1 O4 90.48(10) . 1_455 ?
C6 O1 Sn1 126.9(2) . . ?
C1 O4 Sn1 150.9(2) . 1_655 ?
C1 N1 H1 118.0 . . ?
C5 N1 H1 118.0 . . ?
C5 N1 C1 123.9(2) . . ?
O4 C1 N1 117.7(3) . . ?
O4 C1 C2 126.6(3) . . ?
N1 C1 C2 115.7(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C6 122.7(3) . . ?
C5 C4 C3 116.8(3) . . ?
C5 C4 C6 120.5(2) . . ?
N1 C5 C4 121.3(2) . . ?
N1 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
O1 C6 C4 113.8(3) . . ?
O2 C6 O1 124.9(3) . . ?
O2 C6 C4 121.3(3) . . ?
Sn1 C7 H7A 109.7 . . ?
Sn1 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 Sn1 110.01(19) . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C9 C8 C7 122.0(3) . . ?
C9 C8 C13 117.6(3) . . ?
C13 C8 C7 120.4(3) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.9(4) . . ?
C12 C13 H13 119.6 . . ?
Sn1 C14 H14A 108.5 . . ?
Sn1 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 Sn1 115.27(19) . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C16 C15 C14 121.7(2) . . ?
C20 C15 C14 120.8(3) . . ?
C20 C15 C16 117.5(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 H20 119.3 . . ?
C19 C20 C15 121.4(3) . . ?
C19 C20 H20 119.3 . . ?
Sn1 C21 H21A 109.7 . . ?
Sn1 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 Sn1 109.89(19) . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
C23 C22 C21 121.2(3) . . ?
C27 C22 C21 121.6(3) . . ?
C27 C22 C23 117.2(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.1(4) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(4) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(4) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 121.6(4) . . ?
C22 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C28 O3 H3A 109.3 . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl1 C29 Cl2 113.6(3) . . ?
Cl1 C29 H29A 108.9 . . ?
Cl1 C29 H29B 108.9 . . ?
Cl2 C29 H29A 108.9 . . ?
Cl2 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
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 2.153(2) . ?
Sn1 O4 2.391(3) 1_455 ?
Sn1 C7 2.146(3) . ?
Sn1 C14 2.145(3) . ?
Sn1 C21 2.152(3) . ?
O1 C6 1.278(4) . ?
O2 C6 1.227(4) . ?
O4 C1 1.256(4) . ?
N1 H1 0.8600 . ?
N1 C1 1.367(4) . ?
N1 C5 1.351(3) . ?
C1 C2 1.415(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.360(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.421(4) . ?
C4 C5 1.360(4) . ?
C4 C6 1.496(4) . ?
C5 H5 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.494(4) . ?
C8 C9 1.379(5) . ?
C8 C13 1.398(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.350(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(5) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.499(4) . ?
C15 C16 1.392(4) . ?
C15 C20 1.390(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(4) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.492(4) . ?
C22 C23 1.395(5) . ?
C22 C27 1.386(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.360(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.374(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(5) . ?
C27 H27 0.9300 . ?
O3 H3A 0.8199 . ?
O3 C28 1.371(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Cl1 C29 1.715(5) . ?
Cl2 C29 1.734(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
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
_geom_hbond_publ_flag
N1 H1 O3 0.86 2.01 2.865(4) 172.4 . yes
O3 H3A O2 0.82 1.94 2.752(4) 172.3 4_565 yes
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 C6 O2 -4.2(4) . . . . ?
Sn1 O1 C6 C4 174.99(15) . . . . ?
Sn1 O4 C1 N1 161.5(3) 1_655 . . . ?
Sn1 O4 C1 C2 -18.7(6) 1_655 . . . ?
Sn1 C7 C8 C9 -101.5(3) . . . . ?
Sn1 C7 C8 C13 77.0(3) . . . . ?
Sn1 C14 C15 C16 -88.4(3) . . . . ?
Sn1 C14 C15 C20 89.2(3) . . . . ?
Sn1 C21 C22 C23 -92.2(3) . . . . ?
Sn1 C21 C22 C27 85.8(3) . . . . ?
O4 C1 C2 C3 -176.1(3) . . . . ?
N1 C1 C2 C3 3.8(4) . . . . ?
C1 N1 C5 C4 3.3(5) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 C5 -3.1(4) . . . . ?
C2 C3 C4 C6 176.9(3) . . . . ?
C3 C4 C5 N1 1.3(4) . . . . ?
C3 C4 C6 O1 -174.7(2) . . . . ?
C3 C4 C6 O2 4.5(4) . . . . ?
C5 N1 C1 O4 174.1(3) . . . . ?
C5 N1 C1 C2 -5.7(4) . . . . ?
C5 C4 C6 O1 5.3(4) . . . . ?
C5 C4 C6 O2 -175.5(3) . . . . ?
C6 C4 C5 N1 -178.7(2) . . . . ?
C7 C8 C9 C10 178.8(4) . . . . ?
C7 C8 C13 C12 -178.7(3) . . . . ?
C8 C9 C10 C11 -0.6(7) . . . . ?
C9 C8 C13 C12 -0.1(5) . . . . ?
C9 C10 C11 C12 0.8(7) . . . . ?
C10 C11 C12 C13 -0.7(7) . . . . ?
C11 C12 C13 C8 0.3(6) . . . . ?
C13 C8 C9 C10 0.2(6) . . . . ?
C14 C15 C16 C17 179.1(3) . . . . ?
C14 C15 C20 C19 -178.5(3) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C16 C15 C20 C19 -0.8(4) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C17 C18 C19 C20 0.9(5) . . . . ?
C18 C19 C20 C15 -0.3(5) . . . . ?
C20 C15 C16 C17 1.4(4) . . . . ?
C21 C22 C23 C24 179.1(3) . . . . ?
C21 C22 C27 C26 -178.7(3) . . . . ?
C22 C23 C24 C25 -0.6(6) . . . . ?
C23 C22 C27 C26 -0.7(5) . . . . ?
C23 C24 C25 C26 -0.2(7) . . . . ?
C24 C25 C26 C27 0.5(7) . . . . ?
C25 C26 C27 C22 -0.1(6) . . . . ?
C27 C22 C23 C24 1.0(5) . . . . ?
