#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/52/2225203.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2225203
loop_
_publ_author_name
'Lee, See Mun'
'Ali, Hapipah Mohd'
'Lo, Kong Mun'
'Ng, Seik Weng'
_publ_section_title
Dicyclohexyl{3-hydroxy-N'-[1-(2-oxidophenyl-κO)ethylidene]-2-naphthohydrazidato-κ²N',O}tin(IV)
_journal_coeditor_code           CI5035
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m309
_journal_paper_doi               10.1107/S1600536810005829
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sn (C6 H11)2 (C19 H14 N2 O3)]'
_chemical_formula_moiety         'C31 H36 N2 O3 Sn'
_chemical_formula_sum            'C31 H36 N2 O3 Sn'
_chemical_formula_weight         603.31
_chemical_name_systematic
;
Dicyclohexyl{3-hydroxy-N'-[1-(2-oxidophenyl-κO)ethylidene]-2-
naphthohydrazidato-κ²N',O}tin(IV)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.249(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.2358(4)
_cell_length_b                   7.70300(10)
_cell_length_c                   25.8528(4)
_cell_measurement_reflns_used    4113
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      2.6
_cell_volume                     5611.92(16)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       'ω scans'
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            26097
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.9115
_exptl_absorpt_correction_T_min  0.7648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0470P)²+3.9403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                3942
_reflns_number_total             6424
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci5035.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2225203
_cod_database_fobs_code          2225203
loop_
_symmetry_equiv_pos_as_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn1 0.607817(9) 0.32667(4) 0.446538(11) 0.06297(12) Uani d . 1 . .
O O1 0.59313(11) 0.1555(4) 0.38108(11) 0.0778(8) Uani d . 1 . .
O O2 0.65161(9) 0.5072(4) 0.50781(11) 0.0713(7) Uani d . 1 . .
O O3 0.79451(10) 0.5522(5) 0.52370(13) 0.0853(9) Uani d . 1 . .
H H3 0.7728 0.5030 0.4994 0.128 Uiso calc R 1 . .
N N1 0.67212(11) 0.3711(4) 0.42833(13) 0.0574(8) Uani d . 1 . .
N N2 0.70928(10) 0.4444(4) 0.47247(13) 0.0589(8) Uani d . 1 . .
C C1 0.61233(16) 0.1276(6) 0.50638(17) 0.0735(11) Uani d . 1 . .
H H1 0.6394 0.0557 0.5075 0.088 Uiso calc R 1 . .
C C2 0.6237(3) 0.1871(7) 0.5631(2) 0.134(3) Uani d . 1 . .
H H2A 0.5998 0.2696 0.5641 0.161 Uiso calc R 1 . .
H H2B 0.6540 0.2470 0.5753 0.161 Uiso calc R 1 . .
C C3 0.6262(3) 0.0403(9) 0.6031(2) 0.159(3) Uani d . 1 . .
H H3A 0.6546 -0.0276 0.6085 0.191 Uiso calc R 1 . .
H H3B 0.6289 0.0891 0.6387 0.191 Uiso calc R 1 . .
C C4 0.5843(3) -0.0760(9) 0.5836(2) 0.137(3) Uani d . 1 . .
H H4A 0.5899 -0.1750 0.6083 0.165 Uiso calc R 1 . .
H H4B 0.5569 -0.0141 0.5852 0.165 Uiso calc R 1 . .
C C5 0.5741(2) -0.1371(6) 0.5276(2) 0.1075(18) Uani d . 1 . .
H H5A 0.5446 -0.2017 0.5155 0.129 Uiso calc R 1 . .
H H5B 0.5991 -0.2161 0.5274 0.129 Uiso calc R 1 . .
C C6 0.57024(18) 0.0080(6) 0.48669(18) 0.0939(15) Uani d . 1 . .
H H6A 0.5677 -0.0415 0.4512 0.113 Uiso calc R 1 . .
H H6B 0.5416 0.0742 0.4812 0.113 Uiso calc R 1 . .
C C7 0.55119(15) 0.5063(6) 0.41036(17) 0.0755(11) Uani d . 1 . .
H H7 0.5541 0.5965 0.4381 0.091 Uiso calc R 1 . .
C C8 0.50407(19) 0.4219(9) 0.3978(4) 0.163(3) Uani d . 1 . .
H H8A 0.5022 0.3764 0.4319 0.196 Uiso calc R 1 . .
H H8B 0.5013 0.3249 0.3728 0.196 Uiso calc R 1 . .
C C9 0.4627(2) 0.5467(11) 0.3712(4) 0.189(4) Uani d . 1 . .
H H9A 0.4331 0.4828 0.3607 0.227 Uiso calc R 1 . .
H H9B 0.4625 0.6339 0.3982 0.227 Uiso calc R 1 . .
C C10 0.4659(2) 0.6324(9) 0.3222(3) 0.154(3) Uani d . 1 . .
H H10A 0.4406 0.7171 0.3085 0.185 Uiso calc R 1 . .
H H10B 0.4616 0.5469 0.2933 0.185 Uiso calc R 1 . .
C C11 0.5115(3) 0.7192(8) 0.3344(3) 0.138(2) Uani d . 1 . .
H H11A 0.5141 0.8146 0.3598 0.166 Uiso calc R 1 . .
H H11B 0.5130 0.7670 0.3004 0.166 Uiso calc R 1 . .
C C12 0.5529(2) 0.5950(8) 0.3600(3) 0.124(2) Uani d . 1 . .
H H12A 0.5526 0.5082 0.3327 0.149 Uiso calc R 1 . .
H H12B 0.5824 0.6591 0.3698 0.149 Uiso calc R 1 . .
C C13 0.60322(16) 0.1758(5) 0.33577(16) 0.0663(10) Uani d . 1 . .
C C14 0.57067(18) 0.1090(6) 0.28635(18) 0.0838(13) Uani d . 1 . .
H H14 0.5428 0.0581 0.2863 0.101 Uiso calc R 1 . .
C C15 0.5795(2) 0.1180(7) 0.2377(2) 0.1016(17) Uani d . 1 . .
H H15 0.5575 0.0737 0.2051 0.122 Uiso calc R 1 . .
C C16 0.6205(2) 0.1918(7) 0.2375(2) 0.1091(19) Uani d . 1 . .
H H16 0.6265 0.1971 0.2047 0.131 Uiso calc R 1 . .
C C17 0.65253(19) 0.2574(6) 0.28514(19) 0.0844(14) Uani d . 1 . .
H H17 0.6802 0.3074 0.2842 0.101 Uiso calc R 1 . .
C C18 0.64529(15) 0.2524(5) 0.33554(16) 0.0633(10) Uani d . 1 . .
C C19 0.68174(14) 0.3258(4) 0.38474(16) 0.0592(9) Uani d . 1 . .
C C20 0.73134(15) 0.3514(5) 0.38609(19) 0.0770(12) Uani d . 1 . .
H H20A 0.7536 0.3110 0.4209 0.115 Uiso calc R 1 . .
H H20B 0.7367 0.4725 0.3818 0.115 Uiso calc R 1 . .
H H20C 0.7355 0.2870 0.3564 0.115 Uiso calc R 1 . .
C C21 0.69499(13) 0.5079(5) 0.51059(16) 0.0572(9) Uani d . 1 . .
C C22 0.73168(13) 0.5798(5) 0.56094(15) 0.0555(9) Uani d . 1 . .
C C23 0.78029(14) 0.5961(5) 0.56581(17) 0.0626(10) Uani d . 1 . .
C C24 0.81286(15) 0.6568(5) 0.61388(19) 0.0742(12) Uani d . 1 . .
H H24 0.8443 0.6672 0.6166 0.089 Uiso calc R 1 . .
C C25 0.80107(15) 0.7043(5) 0.65944(18) 0.0681(11) Uani d . 1 . .
C C26 0.83469(19) 0.7662(7) 0.7099(2) 0.0911(15) Uani d . 1 . .
H H26 0.8664 0.7745 0.7139 0.109 Uiso calc R 1 . .
C C27 0.8213(2) 0.8136(6) 0.7525(2) 0.1030(18) Uani d . 1 . .
H H27 0.8439 0.8551 0.7852 0.124 Uiso calc R 1 . .
C C28 0.7746(2) 0.8012(6) 0.7481(2) 0.0982(17) Uani d . 1 . .
H H28 0.7659 0.8346 0.7776 0.118 Uiso calc R 1 . .
C C29 0.74128(18) 0.7402(6) 0.70071(19) 0.0833(13) Uani d . 1 . .
H H29 0.7099 0.7313 0.6983 0.100 Uiso calc R 1 . .
C C30 0.75344(15) 0.6904(5) 0.65528(17) 0.0658(10) Uani d . 1 . .
C C31 0.71993(14) 0.6266(5) 0.60520(16) 0.0634(10) Uani d . 1 . .
H H31 0.6885 0.6159 0.6023 0.076 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Sn1 C7 . . 98.91(14) ?
O1 Sn1 C1 . . 94.19(15) ?
C7 Sn1 C1 . . 127.59(17) ?
O1 Sn1 O2 . . 154.78(11) ?
C7 Sn1 O2 . . 94.88(14) ?
C1 Sn1 O2 . . 93.98(14) ?
O1 Sn1 N1 . . 82.38(11) ?
C7 Sn1 N1 . . 116.00(14) ?
C1 Sn1 N1 . . 115.95(14) ?
O2 Sn1 N1 . . 72.59(11) ?
C13 O1 Sn1 . . 126.9(2) ?
C21 O2 Sn1 . . 112.6(2) ?
C23 O3 H3 . . 109.5 ?
C19 N1 N2 . . 116.5(3) ?
C19 N1 Sn1 . . 129.5(3) ?
N2 N1 Sn1 . . 113.7(2) ?
C21 N2 N1 . . 112.3(3) ?
C2 C1 C6 . . 113.3(4) ?
C2 C1 Sn1 . . 115.6(3) ?
C6 C1 Sn1 . . 111.6(3) ?
C2 C1 H1 . . 105.0 ?
C6 C1 H1 . . 105.0 ?
Sn1 C1 H1 . . 105.0 ?
C1 C2 C3 . . 112.8(5) ?
C1 C2 H2A . . 109.0 ?
C3 C2 H2A . . 109.0 ?
C1 C2 H2B . . 109.0 ?
C3 C2 H2B . . 109.0 ?
H2A C2 H2B . . 107.8 ?
C4 C3 C2 . . 113.2(5) ?
C4 C3 H3A . . 108.9 ?
C2 C3 H3A . . 108.9 ?
C4 C3 H3B . . 108.9 ?
C2 C3 H3B . . 108.9 ?
H3A C3 H3B . . 107.8 ?
C5 C4 C3 . . 112.5(5) ?
C5 C4 H4A . . 109.1 ?
C3 C4 H4A . . 109.1 ?
C5 C4 H4B . . 109.1 ?
C3 C4 H4B . . 109.1 ?
H4A C4 H4B . . 107.8 ?
C4 C5 C6 . . 113.2(5) ?
C4 C5 H5A . . 108.9 ?
C6 C5 H5A . . 108.9 ?
C4 C5 H5B . . 108.9 ?
C6 C5 H5B . . 108.9 ?
H5A C5 H5B . . 107.8 ?
C1 C6 C5 . . 112.0(4) ?
C1 C6 H6A . . 109.2 ?
C5 C6 H6A . . 109.2 ?
C1 C6 H6B . . 109.2 ?
C5 C6 H6B . . 109.2 ?
H6A C6 H6B . . 107.9 ?
C12 C7 C8 . . 110.0(5) ?
C12 C7 Sn1 . . 113.8(3) ?
C8 C7 Sn1 . . 111.3(3) ?
C12 C7 H7 . . 107.1 ?
C8 C7 H7 . . 107.1 ?
Sn1 C7 H7 . . 107.1 ?
C7 C8 C9 . . 112.7(5) ?
C7 C8 H8A . . 109.1 ?
C9 C8 H8A . . 109.1 ?
C7 C8 H8B . . 109.1 ?
C9 C8 H8B . . 109.1 ?
H8A C8 H8B . . 107.8 ?
C10 C9 C8 . . 111.8(7) ?
C10 C9 H9A . . 109.3 ?
C8 C9 H9A . . 109.3 ?
C10 C9 H9B . . 109.3 ?
C8 C9 H9B . . 109.3 ?
H9A C9 H9B . . 107.9 ?
C9 C10 C11 . . 112.0(6) ?
C9 C10 H10A . . 109.2 ?
C11 C10 H10A . . 109.2 ?
C9 C10 H10B . . 109.2 ?
C11 C10 H10B . . 109.2 ?
H10A C10 H10B . . 107.9 ?
C10 C11 C12 . . 111.6(5) ?
C10 C11 H11A . . 109.3 ?
C12 C11 H11A . . 109.3 ?
C10 C11 H11B . . 109.3 ?
C12 C11 H11B . . 109.3 ?
H11A C11 H11B . . 108.0 ?
C7 C12 C11 . . 112.7(5) ?
C7 C12 H12A . . 109.1 ?
C11 C12 H12A . . 109.1 ?
C7 C12 H12B . . 109.1 ?
C11 C12 H12B . . 109.1 ?
H12A C12 H12B . . 107.8 ?
O1 C13 C18 . . 123.6(4) ?
O1 C13 C14 . . 117.0(4) ?
C18 C13 C14 . . 119.3(4) ?
C15 C14 C13 . . 120.7(5) ?
C15 C14 H14 . . 119.7 ?
C13 C14 H14 . . 119.7 ?
C16 C15 C14 . . 120.1(5) ?
C16 C15 H15 . . 119.9 ?
C14 C15 H15 . . 119.9 ?
C17 C16 C15 . . 120.0(5) ?
C17 C16 H16 . . 120.0 ?
C15 C16 H16 . . 120.0 ?
C16 C17 C18 . . 122.3(5) ?
C16 C17 H17 . . 118.8 ?
C18 C17 H17 . . 118.8 ?
C17 C18 C13 . . 117.6(4) ?
C17 C18 C19 . . 118.5(4) ?
C13 C18 C19 . . 123.9(3) ?
N1 C19 C18 . . 121.3(4) ?
N1 C19 C20 . . 118.5(4) ?
C18 C19 C20 . . 120.2(4) ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
O2 C21 N2 . . 124.4(4) ?
O2 C21 C22 . . 118.4(3) ?
N2 C21 C22 . . 117.2(3) ?
C31 C22 C23 . . 118.3(4) ?
C31 C22 C21 . . 119.8(3) ?
C23 C22 C21 . . 121.9(4) ?
O3 C23 C24 . . 119.1(4) ?
O3 C23 C22 . . 121.5(4) ?
C24 C23 C22 . . 119.4(4) ?
C23 C24 C25 . . 122.6(4) ?
C23 C24 H24 . . 118.7 ?
C25 C24 H24 . . 118.7 ?
C24 C25 C30 . . 118.8(4) ?
C24 C25 C26 . . 123.2(5) ?
C30 C25 C26 . . 118.0(5) ?
C27 C26 C25 . . 120.9(5) ?
C27 C26 H26 . . 119.5 ?
C25 C26 H26 . . 119.5 ?
C26 C27 C28 . . 120.9(5) ?
C26 C27 H27 . . 119.5 ?
C28 C27 H27 . . 119.5 ?
C29 C28 C27 . . 120.1(5) ?
C29 C28 H28 . . 119.9 ?
C27 C28 H28 . . 119.9 ?
C28 C29 C30 . . 121.0(5) ?
C28 C29 H29 . . 119.5 ?
C30 C29 H29 . . 119.5 ?
C25 C30 C29 . . 119.0(4) ?
C25 C30 C31 . . 118.1(4) ?
C29 C30 C31 . . 122.9(4) ?
C22 C31 C30 . . 122.9(4) ?
C22 C31 H31 . . 118.6 ?
C30 C31 H31 . . 118.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 O1 . 2.063(3) ?
Sn1 C7 . 2.136(4) ?
Sn1 C1 . 2.147(4) ?
Sn1 O2 . 2.162(3) ?
Sn1 N1 . 2.187(3) ?
O1 C13 . 1.322(5) ?
O2 C21 . 1.287(4) ?
O3 C23 . 1.350(5) ?
O3 H3 . 0.82 ?
N1 C19 . 1.309(5) ?
N1 N2 . 1.398(4) ?
N2 C21 . 1.306(5) ?
C1 C2 . 1.455(6) ?
C1 C6 . 1.502(6) ?
C1 H1 . 0.98 ?
C2 C3 . 1.515(7) ?
C2 H2A . 0.97 ?
C2 H2B . 0.97 ?
C3 C4 . 1.483(8) ?
C3 H3A . 0.97 ?
C3 H3B . 0.97 ?
C4 C5 . 1.447(7) ?
C4 H4A . 0.97 ?
C4 H4B . 0.97 ?
C5 C6 . 1.514(6) ?
C5 H5A . 0.97 ?
C5 H5B . 0.97 ?
C6 H6A . 0.97 ?
C6 H6B . 0.97 ?
C7 C12 . 1.487(7) ?
C7 C8 . 1.491(7) ?
C7 H7 . 0.98 ?
C8 C9 . 1.529(8) ?
C8 H8A . 0.97 ?
C8 H8B . 0.97 ?
C9 C10 . 1.463(10) ?
C9 H9A . 0.97 ?
C9 H9B . 0.97 ?
C10 C11 . 1.460(9) ?
C10 H10A . 0.97 ?
C10 H10B . 0.97 ?
C11 C12 . 1.523(8) ?
C11 H11A . 0.97 ?
C11 H11B . 0.97 ?
C12 H12A . 0.97 ?
C12 H12B . 0.97 ?
C13 C18 . 1.404(6) ?
C13 C14 . 1.398(6) ?
C14 C15 . 1.378(6) ?
C14 H14 . 0.93 ?
C15 C16 . 1.367(8) ?
C15 H15 . 0.93 ?
C16 C17 . 1.359(7) ?
C16 H16 . 0.93 ?
C17 C18 . 1.398(6) ?
C17 H17 . 0.93 ?
C18 C19 . 1.461(6) ?
C19 C20 . 1.501(5) ?
C20 H20A . 0.96 ?
C20 H20B . 0.96 ?
C20 H20C . 0.96 ?
C21 C22 . 1.478(5) ?
C22 C31 . 1.364(5) ?
C22 C23 . 1.434(5) ?
C23 C24 . 1.358(6) ?
C24 C25 . 1.397(6) ?
C24 H24 . 0.93 ?
C25 C30 . 1.409(6) ?
C25 C26 . 1.415(6) ?
C26 C27 . 1.354(7) ?
C26 H26 . 0.93 ?
C27 C28 . 1.377(8) ?
C27 H27 . 0.93 ?
C28 C29 . 1.357(6) ?
C28 H28 . 0.93 ?
C29 C30 . 1.405(6) ?
C29 H29 . 0.93 ?
C30 C31 . 1.412(5) ?
C31 H31 . 0.93 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3 N2 . 0.82 1.85 2.571(4) 147 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 Sn1 O1 C13 . . . . 78.9(4) ?
C1 Sn1 O1 C13 . . . . -152.0(4) ?
O2 Sn1 O1 C13 . . . . -43.4(5) ?
N1 Sn1 O1 C13 . . . . -36.4(3) ?
O1 Sn1 O2 C21 . . . . -9.9(4) ?
C7 Sn1 O2 C21 . . . . -133.0(3) ?
C1 Sn1 O2 C21 . . . . 98.7(3) ?
N1 Sn1 O2 C21 . . . . -17.3(2) ?
O1 Sn1 N1 C19 . . . . 13.7(3) ?
C7 Sn1 N1 C19 . . . . -82.5(3) ?
C1 Sn1 N1 C19 . . . . 104.7(3) ?
O2 Sn1 N1 C19 . . . . -169.5(3) ?
O1 Sn1 N1 N2 . . . . -159.7(2) ?
C7 Sn1 N1 N2 . . . . 104.0(2) ?
C1 Sn1 N1 N2 . . . . -68.8(3) ?
O2 Sn1 N1 N2 . . . . 17.1(2) ?
C19 N1 N2 C21 . . . . 170.9(3) ?
Sn1 N1 N2 C21 . . . . -14.8(3) ?
O1 Sn1 C1 C2 . . . . 178.9(5) ?
C7 Sn1 C1 C2 . . . . -76.5(5) ?
O2 Sn1 C1 C2 . . . . 22.8(5) ?
N1 Sn1 C1 C2 . . . . 95.4(5) ?
O1 Sn1 C1 C6 . . . . -49.6(3) ?
C7 Sn1 C1 C6 . . . . 55.0(4) ?
O2 Sn1 C1 C6 . . . . 154.3(3) ?
N1 Sn1 C1 C6 . . . . -133.2(3) ?
C6 C1 C2 C3 . . . . 49.2(8) ?
Sn1 C1 C2 C3 . . . . 179.9(5) ?
C1 C2 C3 C4 . . . . -49.9(10) ?
C2 C3 C4 C5 . . . . 51.4(9) ?
C3 C4 C5 C6 . . . . -52.4(9) ?
C2 C1 C6 C5 . . . . -49.8(6) ?
Sn1 C1 C6 C5 . . . . 177.6(4) ?
C4 C5 C6 C1 . . . . 51.4(7) ?
O1 Sn1 C7 C12 . . . . -62.2(4) ?
C1 Sn1 C7 C12 . . . . -164.5(4) ?
O2 Sn1 C7 C12 . . . . 96.6(4) ?
N1 Sn1 C7 C12 . . . . 23.6(4) ?
O1 Sn1 C7 C8 . . . . 62.9(5) ?
C1 Sn1 C7 C8 . . . . -39.4(5) ?
O2 Sn1 C7 C8 . . . . -138.3(4) ?
N1 Sn1 C7 C8 . . . . 148.7(4) ?
C12 C7 C8 C9 . . . . -52.2(9) ?
Sn1 C7 C8 C9 . . . . -179.4(6) ?
C7 C8 C9 C10 . . . . 53.5(10) ?
C8 C9 C10 C11 . . . . -54.2(10) ?
C9 C10 C11 C12 . . . . 54.9(10) ?
C8 C7 C12 C11 . . . . 52.9(7) ?
Sn1 C7 C12 C11 . . . . 178.7(4) ?
C10 C11 C12 C7 . . . . -54.9(9) ?
Sn1 O1 C13 C18 . . . . 38.1(6) ?
Sn1 O1 C13 C14 . . . . -145.0(3) ?
O1 C13 C14 C15 . . . . -177.2(4) ?
C18 C13 C14 C15 . . . . -0.1(7) ?
C13 C14 C15 C16 . . . . 0.4(8) ?
C14 C15 C16 C17 . . . . -0.4(9) ?
C15 C16 C17 C18 . . . . 0.1(9) ?
C16 C17 C18 C13 . . . . 0.2(7) ?
C16 C17 C18 C19 . . . . 179.8(5) ?
O1 C13 C18 C17 . . . . 176.7(4) ?
C14 C13 C18 C17 . . . . -0.2(6) ?
O1 C13 C18 C19 . . . . -3.0(6) ?
C14 C13 C18 C19 . . . . -179.9(4) ?
N2 N1 C19 C18 . . . . -178.3(3) ?
Sn1 N1 C19 C18 . . . . 8.4(5) ?
N2 N1 C19 C20 . . . . 1.5(5) ?
Sn1 N1 C19 C20 . . . . -171.8(2) ?
C17 C18 C19 N1 . . . . 160.1(4) ?
C13 C18 C19 N1 . . . . -20.3(6) ?
C17 C18 C19 C20 . . . . -19.7(6) ?
C13 C18 C19 C20 . . . . 159.9(4) ?
Sn1 O2 C21 N2 . . . . 16.8(5) ?
Sn1 O2 C21 C22 . . . . -161.0(2) ?
N1 N2 C21 O2 . . . . -1.3(5) ?
N1 N2 C21 C22 . . . . 176.5(3) ?
O2 C21 C22 C31 . . . . 6.7(5) ?
N2 C21 C22 C31 . . . . -171.3(3) ?
O2 C21 C22 C23 . . . . -175.8(3) ?
N2 C21 C22 C23 . . . . 6.3(5) ?
C31 C22 C23 O3 . . . . 180.0(4) ?
C21 C22 C23 O3 . . . . 2.4(6) ?
C31 C22 C23 C24 . . . . 0.1(5) ?
C21 C22 C23 C24 . . . . -177.5(4) ?
O3 C23 C24 C25 . . . . -179.7(4) ?
C22 C23 C24 C25 . . . . 0.2(6) ?
C23 C24 C25 C30 . . . . -0.7(6) ?
C23 C24 C25 C26 . . . . 179.4(4) ?
C24 C25 C26 C27 . . . . 178.8(4) ?
C30 C25 C26 C27 . . . . -1.2(7) ?
C25 C26 C27 C28 . . . . 0.7(8) ?
C26 C27 C28 C29 . . . . 0.2(8) ?
C27 C28 C29 C30 . . . . -0.6(8) ?
C24 C25 C30 C29 . . . . -179.1(4) ?
C26 C25 C30 C29 . . . . 0.8(6) ?
C24 C25 C30 C31 . . . . 0.9(5) ?
C26 C25 C30 C31 . . . . -179.2(4) ?
C28 C29 C30 C25 . . . . 0.1(7) ?
C28 C29 C30 C31 . . . . -179.9(4) ?
C23 C22 C31 C30 . . . . 0.2(6) ?
C21 C22 C31 C30 . . . . 177.8(3) ?
C25 C30 C31 C22 . . . . -0.6(6) ?
C29 C30 C31 C22 . . . . 179.4(4) ?
