#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/62/2226210.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_2226210
loop_
_publ_author_name
'Affan, Md. Abu'
'Chee, Dayang N. A. Chee'
'Assim, Zaini'
'Ng, Seik Weng'
_publ_section_title
;
 Di-n-butyl{1-[1-(2-hydroxyphenyl)ethylidene]-5-[1-(2-oxidophenyl)ethylidene]thiocarbazonato-κ³O⁵,N⁵,S}tin(IV)
;
_journal_coeditor_code           LH5030
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m618
_journal_page_last               m619
_journal_paper_doi               10.1107/S1600536810016016
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sn (C4 H9)2 (C17 H16 N4 O2 S)]'
_chemical_formula_moiety         'C25 H34 N4 O2 S Sn'
_chemical_formula_sum            'C25 H34 N4 O2 S Sn'
_chemical_formula_weight         573.31
_chemical_name_systematic
;
Di-n-butyl{1-[1-(2-hydroxyphenyl)ethylidene]-5-[1-(2-
oxidophenyl)ethylidene]thiocarbazonato-
κ³O⁵,N⁵,S}tin(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 112.7560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.8858(17)
_cell_length_b                   9.4528(7)
_cell_length_c                   23.6254(17)
_cell_measurement_reflns_used    5611
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      2.4
_cell_volume                     5125.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 software (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(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  0.0763
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47957
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.9166
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.766
_refine_diff_density_min         -1.745
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         11772
_refine_ls_number_restraints     161
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0581
_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)+(0.07P)²+7.00P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                7256
_reflns_number_total             11772
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh5030.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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226210
_cod_database_fobs_code          2226210
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.08315(15) 0.8786(4) 0.24832(18) 0.0284(5) Uani d PDU 0.50 A 1
S S1 -0.00074(19) 1.0465(5) 0.2565(2) 0.0426(12) Uani d PDU 0.50 A 1
Sn Sn1' 0.08934(17) 0.8945(4) 0.26029(18) 0.0399(9) Uani d PDU 0.50 A 2
S S1' -0.00646(18) 1.0232(6) 0.22995(18) 0.0338(10) Uani d PDU 0.50 A 2
Sn Sn2 0.415838(18) 0.26489(5) 0.24037(2) 0.03526(14) Uani d D 1 . .
S S2 0.49991(7) 0.40121(18) 0.23013(7) 0.0373(4) Uani d . 1 B .
O O1 0.14093(17) 0.7062(4) 0.28324(19) 0.0347(10) Uani d D 1 . .
O O2 -0.0644(2) 0.6440(7) 0.3897(3) 0.081(2) Uani d . 1 . .
H H2 -0.0642 0.6949 0.3607 0.122 Uiso calc R 1 . .
O O3 0.37888(18) 0.0927(5) 0.27034(19) 0.0386(10) Uani d . 1 B .
O O4 0.6688(2) 0.0452(6) 0.4066(3) 0.0626(15) Uani d . 1 B .
H H4 0.6479 0.0947 0.3767 0.094 Uiso calc R 1 . .
N N1 0.06312(19) 0.8155(5) 0.3305(2) 0.0322(12) Uani d D 1 . .
N N2 0.00592(19) 0.8274(5) 0.3265(2) 0.0329(12) Uani d . 1 A .
N N3 -0.0824(2) 0.9342(6) 0.2810(3) 0.0489(16) Uani d . 1 A .
H H3 -0.1057 0.9948 0.2565 0.059 Uiso calc R 1 . .
N N4 -0.0999(2) 0.8458(6) 0.3160(3) 0.0377(13) Uani d . 1 . .
N N5 0.4907(2) 0.2071(5) 0.3249(2) 0.0307(11) Uani d . 1 B .
N N6 0.5474(2) 0.2214(5) 0.3277(2) 0.0329(11) Uani d . 1 . .
N N7 0.6083(2) 0.3211(6) 0.2874(2) 0.0384(13) Uani d . 1 . .
H H7 0.6151 0.3766 0.2621 0.046 Uiso calc R 1 B .
N N8 0.6519(2) 0.2451(6) 0.3305(2) 0.0389(13) Uani d . 1 B .
C C1 0.0578(5) 0.7902(16) 0.1571(5) 0.040(2) Uani d PDU 0.50 A 1
H H1A 0.0826 0.8330 0.1375 0.048 Uiso calc PR 0.50 A 1
H H1B 0.0662 0.6875 0.1612 0.048 Uiso calc PR 0.50 A 1
C C2 -0.0047(5) 0.8099(15) 0.1150(6) 0.058(3) Uani d PDU 0.50 A 1
H H2A -0.0303 0.7613 0.1320 0.070 Uiso calc PR 0.50 A 1
H H2B -0.0145 0.9118 0.1111 0.070 Uiso calc PR 0.50 A 1
C C3 -0.0139(7) 0.7497(15) 0.0534(5) 0.074(4) Uani d PDU 0.50 A 1
H H3A 0.0203 0.7684 0.0429 0.088 Uiso calc PR 0.50 A 1
H H3B -0.0488 0.7918 0.0213 0.088 Uiso calc PR 0.50 A 1
C C4 -0.0219(9) 0.5939(14) 0.0588(9) 0.074(4) Uani d PDU 0.50 A 1
H H4A -0.0315 0.5490 0.0187 0.111 Uiso calc PR 0.50 A 1
H H4B -0.0538 0.5778 0.0728 0.111 Uiso calc PR 0.50 A 1
H H4C 0.0141 0.5529 0.0885 0.111 Uiso calc PR 0.50 A 1
C C5 0.1541(7) 1.0249(16) 0.2874(9) 0.040(3) Uani d PDU 0.50 A 1
H H5A 0.1835 0.9767 0.3233 0.048 Uiso calc PR 0.50 A 1
H H5B 0.1719 1.0367 0.2568 0.048 Uiso calc PR 0.50 A 1
C C6 0.1469(8) 1.1705(13) 0.3084(5) 0.058(3) Uani d PDU 0.50 A 1
H H6A 0.1786 1.2333 0.3082 0.069 Uiso calc PR 0.50 A 1
H H6B 0.1091 1.2115 0.2812 0.069 Uiso calc PR 0.50 A 1
C C7 0.1491(7) 1.1536(14) 0.3721(5) 0.043(2) Uani d PDU 0.50 A 1
H H7A 0.1845 1.1010 0.3981 0.051 Uiso calc PR 0.50 A 1
H H7B 0.1143 1.1030 0.3720 0.051 Uiso calc PR 0.50 A 1
C C8 0.1507(13) 1.3038(19) 0.3944(10) 0.109(6) Uani d PDU 0.50 A 1
H H8A 0.1253 1.3633 0.3607 0.164 Uiso calc PR 0.50 A 1
H H8B 0.1907 1.3398 0.4089 0.164 Uiso calc PR 0.50 A 1
H H8C 0.1370 1.3059 0.4282 0.164 Uiso calc PR 0.50 A 1
C C1' 0.0360(5) 0.8300(15) 0.1686(5) 0.040(2) Uani d PD 0.50 A 2
H H1'A 0.0080 0.7567 0.1698 0.048 Uiso calc PR 0.50 A 2
H H1'B 0.0136 0.9119 0.1451 0.048 Uiso calc PR 0.50 A 2
C C2' 0.0737(4) 0.7725(17) 0.1381(5) 0.058(3) Uani d PD 0.50 A 2
H H2'A 0.0883 0.6775 0.1545 0.070 Uiso calc PR 0.50 A 2
H H2'B 0.1074 0.8356 0.1453 0.070 Uiso calc PR 0.50 A 2
C C3' 0.0365(6) 0.7643(16) 0.0711(5) 0.074(4) Uani d PD 0.50 A 2
H H3'A 0.0607 0.7421 0.0474 0.088 Uiso calc PR 0.50 A 2
H H3'B 0.0165 0.8556 0.0564 0.088 Uiso calc PR 0.50 A 2
C C4' -0.0071(8) 0.649(2) 0.0634(9) 0.074(4) Uani d PD 0.50 A 2
H H4'A 0.0129 0.5579 0.0735 0.111 Uiso calc PR 0.50 A 2
H H4'B -0.0354 0.6480 0.0208 0.111 Uiso calc PR 0.50 A 2
H H4'C -0.0275 0.6668 0.0909 0.111 Uiso calc PR 0.50 A 2
C C5' 0.1531(7) 1.0614(18) 0.2951(9) 0.040(3) Uani d PD 0.50 A 2
H H5'A 0.1928 1.0207 0.3132 0.048 Uiso calc PR 0.50 A 2
H H5'B 0.1512 1.1259 0.2614 0.048 Uiso calc PR 0.50 A 2
C C6' 0.1398(6) 1.1410(16) 0.3431(7) 0.058(3) Uani d PD 0.50 A 2
H H6'A 0.1005 1.1835 0.3251 0.069 Uiso calc PR 0.50 A 2
H H6'B 0.1414 1.0769 0.3768 0.069 Uiso calc PR 0.50 A 2
C C7' 0.1851(5) 1.2537(12) 0.3665(5) 0.043(2) Uani d PD 0.50 A 2
H H7'A 0.1846 1.3147 0.3322 0.051 Uiso calc PR 0.50 A 2
H H7'B 0.2242 1.2107 0.3859 0.051 Uiso calc PR 0.50 A 2
C C8' 0.1714(11) 1.339(2) 0.4125(11) 0.109(6) Uani d PD 0.50 A 2
H H8'A 0.1910 1.4311 0.4181 0.164 Uiso calc PR 0.50 A 2
H H8'B 0.1850 1.2889 0.4518 0.164 Uiso calc PR 0.50 A 2
H H8'C 0.1292 1.3539 0.3979 0.164 Uiso calc PR 0.50 A 2
C C9 0.17920(14) 0.7085(4) 0.34316(13) 0.0325(14) Uani d G 1 A .
C C10 0.23793(15) 0.6870(5) 0.35552(15) 0.0404(16) Uani d G 1 . .
H H10 0.2503 0.6695 0.3228 0.048 Uiso calc R 1 A .
C C11 0.27852(11) 0.6910(5) 0.41569(18) 0.0450(17) Uani d G 1 A .
H H11 0.3187 0.6763 0.4241 0.054 Uiso calc R 1 . .
C C12 0.26040(14) 0.7167(5) 0.46350(13) 0.0414(16) Uani d G 1 . .
H H12 0.2881 0.7195 0.5046 0.050 Uiso calc R 1 A .
C C13 0.20168(15) 0.7382(4) 0.45114(14) 0.0361(14) Uani d G 1 A .
H H13 0.1893 0.7557 0.4838 0.043 Uiso calc R 1 . .
C C14 0.16108(11) 0.7342(4) 0.39097(17) 0.0288(13) Uani d G 1 . .
C C15 0.0988(2) 0.7536(6) 0.3813(3) 0.0304(13) Uani d . 1 A .
C C16 0.0769(3) 0.7063(9) 0.4279(3) 0.0474(18) Uani d . 1 . .
H H16A 0.0428 0.6455 0.4086 0.071 Uiso calc R 1 A .
H H16B 0.0659 0.7889 0.4462 0.071 Uiso calc R 1 . .
H H16C 0.1075 0.6531 0.4600 0.071 Uiso calc R 1 . .
C C17 -0.0251(3) 0.9210(7) 0.2872(3) 0.0446(17) Uani d . 1 . .
C C18 -0.1529(3) 0.8398(7) 0.3132(3) 0.0374(15) Uani d . 1 . .
C C19 -0.2014(3) 0.9299(9) 0.2714(3) 0.0506(19) Uani d . 1 . .
H H19A -0.1860 0.9958 0.2493 0.076 Uiso calc R 1 . .
H H19B -0.2187 0.9835 0.2956 0.076 Uiso calc R 1 . .
H H19C -0.2311 0.8697 0.2419 0.076 Uiso calc R 1 . .
C C20 -0.16271(19) 0.7323(5) 0.35400(19) 0.0415(16) Uani d G 1 . .
C C21 -0.21728(16) 0.7248(5) 0.3571(2) 0.055(2) Uani d G 1 . .
H H21 -0.2480 0.7841 0.3318 0.066 Uiso calc R 1 . .
C C22 -0.22697(16) 0.6304(6) 0.3973(2) 0.058(2) Uani d G 1 . .
H H22 -0.2643 0.6252 0.3994 0.070 Uiso calc R 1 . .
C C23 -0.1821(2) 0.5435(5) 0.4344(2) 0.061(2) Uani d G 1 . .
H H23 -0.1887 0.4790 0.4618 0.073 Uiso calc R 1 . .
C C24 -0.12750(19) 0.5510(6) 0.4313(2) 0.074(3) Uani d G 1 . .
H H24 -0.0968 0.4917 0.4566 0.088 Uiso calc R 1 . .
C C25 -0.11782(15) 0.6454(6) 0.3911(2) 0.054(2) Uani d G 1 . .
C C26 0.3748(3) 0.4348(7) 0.2710(3) 0.0497(19) Uani d DU 1 B .
H H26A 0.3517 0.4932 0.2351 0.060 Uiso calc R 1 . .
H H26B 0.3475 0.3928 0.2876 0.060 Uiso calc R 1 . .
C C27 0.4165(3) 0.5295(6) 0.3191(3) 0.0500(18) Uani d DU 1 . .
H H27A 0.4430 0.4714 0.3534 0.060 Uiso calc R 1 B .
H H27B 0.4405 0.5829 0.3013 0.060 Uiso calc R 1 . .
C C28 0.3840(3) 0.6298(7) 0.3425(3) 0.056(2) Uani d DU 1 B .
H H28A 0.3615 0.5765 0.3620 0.067 Uiso calc R 1 . .
H H28B 0.3562 0.6849 0.3079 0.067 Uiso calc R 1 . .
C C29 0.4256(3) 0.7286(7) 0.3884(4) 0.065(2) Uani d DU 1 . .
H H29A 0.4035 0.7980 0.4016 0.097 Uiso calc R 1 B .
H H29B 0.4492 0.7778 0.3696 0.097 Uiso calc R 1 . .
H H29C 0.4511 0.6745 0.4240 0.097 Uiso calc R 1 . .
C C30 0.3902(8) 0.156(2) 0.1545(6) 0.046(4) Uani d PDU 0.50 B 1
H H30A 0.3766 0.0615 0.1613 0.055 Uiso calc PR 0.50 B 1
H H30B 0.3554 0.2064 0.1260 0.055 Uiso calc PR 0.50 B 1
C C31 0.4281(9) 0.131(4) 0.1196(12) 0.069(4) Uani d PDU 0.50 B 1
H H31A 0.4636 0.0782 0.1450 0.082 Uiso calc PR 0.50 B 1
H H31B 0.4397 0.2217 0.1069 0.082 Uiso calc PR 0.50 B 1
C C32 0.3920(7) 0.045(2) 0.0644(7) 0.062(4) Uani d PDU 0.50 B 1
H H32A 0.3763 -0.0402 0.0768 0.075 Uiso calc PR 0.50 B 1
H H32B 0.3590 0.1021 0.0362 0.075 Uiso calc PR 0.50 B 1
C C33 0.4330(8) 0.006(3) 0.0343(9) 0.062(4) Uani d PDU 0.50 B 1
H H33A 0.4453 0.0913 0.0192 0.093 Uiso calc PR 0.50 B 1
H H33B 0.4133 -0.0583 -0.0001 0.093 Uiso calc PR 0.50 B 1
H H33C 0.4672 -0.0416 0.0642 0.093 Uiso calc PR 0.50 B 1
C C30' 0.3751(8) 0.190(2) 0.1485(5) 0.046(4) Uani d PD 0.50 B 2
H H30C 0.3503 0.1079 0.1488 0.055 Uiso calc PR 0.50 B 2
H H30D 0.3489 0.2649 0.1237 0.055 Uiso calc PR 0.50 B 2
C C31' 0.4132(7) 0.145(4) 0.1161(11) 0.069(4) Uani d PD 0.50 B 2
H H31C 0.4400 0.0687 0.1392 0.082 Uiso calc PR 0.50 B 2
H H31D 0.4367 0.2259 0.1119 0.082 Uiso calc PR 0.50 B 2
C C32' 0.3732(7) 0.093(2) 0.0540(6) 0.062(4) Uani d PD 0.50 B 2
H H32C 0.3448 0.0241 0.0576 0.075 Uiso calc PR 0.50 B 2
H H32D 0.3518 0.1725 0.0277 0.075 Uiso calc PR 0.50 B 2
C C33' 0.4133(8) 0.024(3) 0.0284(9) 0.062(4) Uani d PD 0.50 B 2
H H33D 0.4410 0.0939 0.0252 0.093 Uiso calc PR 0.50 B 2
H H33E 0.3904 -0.0147 -0.0123 0.093 Uiso calc PR 0.50 B 2
H H33F 0.4347 -0.0530 0.0557 0.093 Uiso calc PR 0.50 B 2
C C34 0.37953(19) 0.1006(5) 0.32815(15) 0.0406(16) Uani d G 1 . .
C C35 0.32778(16) 0.0736(6) 0.33568(18) 0.0531(19) Uani d G 1 B .
H H35 0.2934 0.0520 0.3010 0.064 Uiso calc R 1 . .
C C36 0.32637(18) 0.0782(6) 0.3939(2) 0.061(2) Uani d G 1 B .
H H36 0.2910 0.0598 0.3990 0.073 Uiso calc R 1 . .
C C37 0.3767(2) 0.1099(6) 0.44458(17) 0.060(2) Uani d G 1 B .
H H37 0.3757 0.1130 0.4844 0.072 Uiso calc R 1 . .
C C38 0.42845(18) 0.1369(5) 0.43705(16) 0.0480(18) Uani d G 1 B .
H H38 0.4629 0.1585 0.4717 0.058 Uiso calc R 1 . .
C C39 0.42986(15) 0.1322(5) 0.37884(19) 0.0393(15) Uani d G 1 B .
C C40 0.4869(3) 0.1524(7) 0.3742(3) 0.0369(15) Uani d . 1 . .
C C41 0.5422(3) 0.1093(7) 0.4265(3) 0.0466(17) Uani d . 1 B .
H H41A 0.5647 0.0459 0.4111 0.070 Uiso calc R 1 . .
H H41B 0.5326 0.0603 0.4578 0.070 Uiso calc R 1 . .
H H41C 0.5655 0.1937 0.4444 0.070 Uiso calc R 1 . .
C C42 0.5535(3) 0.3044(7) 0.2865(3) 0.0337(14) Uani d . 1 B .
C C43 0.7052(3) 0.2502(7) 0.3353(3) 0.0418(16) Uani d . 1 . .
C C44 0.7260(3) 0.3415(9) 0.2964(4) 0.057(2) Uani d . 1 B .
H H44A 0.6928 0.3914 0.2661 0.086 Uiso calc R 1 . .
H H44B 0.7447 0.2825 0.2752 0.086 Uiso calc R 1 . .
H H44C 0.7541 0.4104 0.3224 0.086 Uiso calc R 1 . .
C C45 0.74599(18) 0.1546(5) 0.3824(2) 0.053(2) Uani d G 1 B .
C C46 0.8050(2) 0.1596(5) 0.3932(2) 0.062(2) Uani d G 1 . .
H H46 0.8188 0.2261 0.3718 0.075 Uiso calc R 1 B .
C C47 0.84367(15) 0.0674(6) 0.4351(3) 0.086(4) Uani d G 1 B .
H H47 0.8840 0.0709 0.4424 0.103 Uiso calc R 1 . .
C C48 0.8234(2) -0.0299(5) 0.4664(2) 0.088(4) Uani d G 1 . .
H H48 0.8499 -0.0929 0.4950 0.106 Uiso calc R 1 B .
C C49 0.7645(2) -0.0350(5) 0.4556(2) 0.084(3) Uani d G 1 B .
H H49 0.7506 -0.1015 0.4770 0.100 Uiso calc R 1 . .
C C50 0.72574(16) 0.0572(5) 0.4137(2) 0.061(2) Uani d G 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'
S S 0.1246 0.1234 '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 C5 . . 90.4(6) ?
O1 Sn1 C1 . . 89.1(4) ?
C5 Sn1 C1 . . 123.4(6) ?
O1 Sn1 N1 . . 78.7(2) ?
C5 Sn1 N1 . . 102.6(5) ?
C1 Sn1 N1 . . 132.5(5) ?
O1 Sn1 S1 . . 148.8(2) ?
C5 Sn1 S1 . . 96.9(5) ?
C1 Sn1 S1 . . 111.3(4) ?
N1 Sn1 S1 . . 70.05(18) ?
C17 S1 Sn1 . . 92.0(3) ?
O1 Sn1' N1 . . 81.1(2) ?
O1 Sn1' C1' . . 95.5(4) ?
N1 Sn1' C1' . . 115.4(4) ?
O1 Sn1' C5' . . 103.4(6) ?
N1 Sn1' C5' . . 111.0(5) ?
C1' Sn1' C5' . . 131.9(7) ?
O1 Sn1' S1' . . 152.0(3) ?
N1 Sn1' S1' . . 81.4(2) ?
C1' Sn1' S1' . . 72.7(3) ?
C5' Sn1' S1' . . 103.3(6) ?
C17 S1' Sn1' . . 91.0(3) ?
O3 Sn2 C30' . . 89.3(7) ?
O3 Sn2 C30 . . 86.5(7) ?
C30' Sn2 C30 . . 12.6(9) ?
O3 Sn2 C26 . . 97.8(2) ?
C30' Sn2 C26 . . 119.2(5) ?
C30 Sn2 C26 . . 131.7(5) ?
O3 Sn2 N5 . . 80.31(17) ?
C30' Sn2 N5 . . 137.7(5) ?
C30 Sn2 N5 . . 125.1(5) ?
C26 Sn2 N5 . . 102.9(2) ?
O3 Sn2 S2 . . 153.89(12) ?
C30' Sn2 S2 . . 99.0(7) ?
C30 Sn2 S2 . . 96.2(6) ?
C26 Sn2 S2 . . 99.59(18) ?
N5 Sn2 S2 . . 76.94(13) ?
C42 S2 Sn2 . . 94.3(2) ?
C9 O1 Sn1 . . 119.1(3) ?
C9 O1 Sn1' . . 111.0(3) ?
C25 O2 H2 . . 109.5 ?
C34 O3 Sn2 . . 117.0(3) ?
C50 O4 H4 . . 109.5 ?
C15 N1 N2 . . 114.0(5) ?
C15 N1 Sn1' . . 124.1(4) ?
N2 N1 Sn1' . . 121.9(4) ?
C15 N1 Sn1 . . 127.1(4) ?
N2 N1 Sn1 . . 118.6(4) ?
C17 N2 N1 . . 114.4(5) ?
N4 N3 C17 . . 116.1(5) ?
N4 N3 H3 . . 122.0 ?
C17 N3 H3 . . 122.0 ?
C18 N4 N3 . . 123.7(6) ?
C40 N5 N6 . . 114.6(5) ?
C40 N5 Sn2 . . 125.1(4) ?
N6 N5 Sn2 . . 120.3(4) ?
C42 N6 N5 . . 115.4(5) ?
C42 N7 N8 . . 116.8(5) ?
C42 N7 H7 . . 121.6 ?
N8 N7 H7 . . 121.6 ?
C43 N8 N7 . . 122.6(6) ?
C2 C1 Sn1 . . 116.2(8) ?
C2 C1 H1A . . 108.2 ?
Sn1 C1 H1A . . 108.2 ?
C2 C1 H1B . . 108.2 ?
Sn1 C1 H1B . . 108.2 ?
H1A C1 H1B . . 107.4 ?
C3 C2 C1 . . 109.2(7) ?
C3 C2 H2A . . 109.8 ?
C1 C2 H2A . . 109.8 ?
C3 C2 H2B . . 109.8 ?
C1 C2 H2B . . 109.8 ?
H2A C2 H2B . . 108.3 ?
C2 C3 C4 . . 105.4(7) ?
C2 C3 H3A . . 110.7 ?
C4 C3 H3A . . 110.7 ?
C2 C3 H3B . . 110.7 ?
C4 C3 H3B . . 110.7 ?
H3A C3 H3B . . 108.8 ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C6 C5 Sn1 . . 123.4(11) ?
C6 C5 H5A . . 106.5 ?
Sn1 C5 H5A . . 106.5 ?
C6 C5 H5B . . 106.5 ?
Sn1 C5 H5B . . 106.5 ?
H5A C5 H5B . . 106.5 ?
C7 C6 C5 . . 105.8(7) ?
C7 C6 H6A . . 110.6 ?
C5 C6 H6A . . 110.6 ?
C7 C6 H6B . . 110.6 ?
C5 C6 H6B . . 110.6 ?
H6A C6 H6B . . 108.7 ?
C6 C7 C8 . . 103.8(7) ?
C6 C7 H7A . . 111.0 ?
C8 C7 H7A . . 111.0 ?
C6 C7 H7B . . 111.0 ?
C8 C7 H7B . . 111.0 ?
H7A C7 H7B . . 109.0 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C2' C1' Sn1' . . 109.5(7) ?
C2' C1' H1'A . . 109.8 ?
Sn1' C1' H1'A . . 109.8 ?
C2' C1' H1'B . . 109.8 ?
Sn1' C1' H1'B . . 109.8 ?
H1'A C1' H1'B . . 108.2 ?
C1' C2' C3' . . 106.5(7) ?
C1' C2' H2'A . . 110.4 ?
C3' C2' H2'A . . 110.4 ?
C1' C2' H2'B . . 110.4 ?
C3' C2' H2'B . . 110.4 ?
H2'A C2' H2'B . . 108.6 ?
C2' C3' C4' . . 106.8(7) ?
C2' C3' H3'A . . 110.4 ?
C4' C3' H3'A . . 110.4 ?
C2' C3' H3'B . . 110.4 ?
C4' C3' H3'B . . 110.4 ?
H3'A C3' H3'B . . 108.6 ?
C3' C4' H4'A . . 109.5 ?
C3' C4' H4'B . . 109.5 ?
H4'A C4' H4'B . . 109.5 ?
C3' C4' H4'C . . 109.5 ?
H4'A C4' H4'C . . 109.5 ?
H4'B C4' H4'C . . 109.5 ?
C6' C5' Sn1' . . 108.1(7) ?
C6' C5' H5'A . . 110.1 ?
Sn1' C5' H5'A . . 110.1 ?
C6' C5' H5'B . . 110.1 ?
Sn1' C5' H5'B . . 110.1 ?
H5'A C5' H5'B . . 108.4 ?
C7' C6' C5' . . 106.5(6) ?
C7' C6' H6'A . . 110.4 ?
C5' C6' H6'A . . 110.4 ?
C7' C6' H6'B . . 110.4 ?
C5' C6' H6'B . . 110.4 ?
H6'A C6' H6'B . . 108.6 ?
C6' C7' C8' . . 107.7(7) ?
C6' C7' H7'A . . 110.2 ?
C8' C7' H7'A . . 110.2 ?
C6' C7' H7'B . . 110.2 ?
C8' C7' H7'B . . 110.2 ?
H7'A C7' H7'B . . 108.5 ?
C7' C8' H8'A . . 109.5 ?
C7' C8' H8'B . . 109.5 ?
H8'A C8' H8'B . . 109.5 ?
C7' C8' H8'C . . 109.5 ?
H8'A C8' H8'C . . 109.5 ?
H8'B C8' H8'C . . 109.5 ?
O1 C9 C10 . . 118.0(3) ?
O1 C9 C14 . . 122.0(3) ?
C10 C9 C14 . . 120.0 ?
C11 C10 C9 . . 120.0 ?
C11 C10 H10 . . 120.0 ?
C9 C10 H10 . . 120.0 ?
C10 C11 C12 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C12 C11 H11 . . 120.0 ?
C11 C12 C13 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C12 C13 C14 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
C13 C14 C9 . . 120.0 ?
C13 C14 C15 . . 117.1(3) ?
C9 C14 C15 . . 122.9(3) ?
N1 C15 C16 . . 120.1(5) ?
N1 C15 C14 . . 119.2(5) ?
C16 C15 C14 . . 120.8(5) ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N2 C17 N3 . . 116.2(6) ?
N2 C17 S1 . . 126.5(5) ?
N3 C17 S1 . . 115.8(5) ?
N2 C17 S1' . . 128.8(5) ?
N3 C17 S1' . . 114.4(5) ?
N4 C18 C20 . . 114.7(6) ?
N4 C18 C19 . . 123.6(6) ?
C20 C18 C19 . . 121.7(5) ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 C25 . . 120.0 ?
C21 C20 C18 . . 118.6(4) ?
C25 C20 C18 . . 121.3(4) ?
C22 C21 C20 . . 120.0 ?
C22 C21 H21 . . 120.0 ?
C20 C21 H21 . . 120.0 ?
C21 C22 C23 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C23 C22 H22 . . 120.0 ?
C24 C23 C22 . . 120.0 ?
C24 C23 H23 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
C23 C24 C25 . . 120.0 ?
C23 C24 H24 . . 120.0 ?
C25 C24 H24 . . 120.0 ?
O2 C25 C24 . . 116.4(4) ?
O2 C25 C20 . . 123.6(4) ?
C24 C25 C20 . . 120.0 ?
C27 C26 Sn2 . . 114.6(4) ?
C27 C26 H26A . . 108.6 ?
Sn2 C26 H26A . . 108.6 ?
C27 C26 H26B . . 108.6 ?
Sn2 C26 H26B . . 108.6 ?
H26A C26 H26B . . 107.6 ?
C28 C27 C26 . . 110.2(5) ?
C28 C27 H27A . . 109.6 ?
C26 C27 H27A . . 109.6 ?
C28 C27 H27B . . 109.6 ?
C26 C27 H27B . . 109.6 ?
H27A C27 H27B . . 108.1 ?
C27 C28 C29 . . 110.1(5) ?
C27 C28 H28A . . 109.6 ?
C29 C28 H28A . . 109.6 ?
C27 C28 H28B . . 109.6 ?
C29 C28 H28B . . 109.6 ?
H28A C28 H28B . . 108.1 ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C31 C30 Sn2 . . 125.5(11) ?
C31 C30 H30A . . 105.9 ?
Sn2 C30 H30A . . 105.9 ?
C31 C30 H30B . . 105.9 ?
Sn2 C30 H30B . . 105.9 ?
H30A C30 H30B . . 106.3 ?
C30 C31 C32 . . 105.8(7) ?
C30 C31 H31A . . 110.6 ?
C32 C31 H31A . . 110.6 ?
C30 C31 H31B . . 110.6 ?
C32 C31 H31B . . 110.6 ?
H31A C31 H31B . . 108.7 ?
C33 C32 C31 . . 104.9(7) ?
C33 C32 H32A . . 110.8 ?
C31 C32 H32A . . 110.8 ?
C33 C32 H32B . . 110.8 ?
C31 C32 H32B . . 110.8 ?
H32A C32 H32B . . 108.8 ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C31' C30' Sn2 . . 118.1(10) ?
C31' C30' H30C . . 107.8 ?
Sn2 C30' H30C . . 107.8 ?
C31' C30' H30D . . 107.8 ?
Sn2 C30' H30D . . 107.8 ?
H30C C30' H30D . . 107.1 ?
C30' C31' C32' . . 106.3(7) ?
C30' C31' H31C . . 110.5 ?
C32' C31' H31C . . 110.5 ?
C30' C31' H31D . . 110.5 ?
C32' C31' H31D . . 110.5 ?
H31C C31' H31D . . 108.7 ?
C33' C32' C31' . . 104.1(7) ?
C33' C32' H32C . . 110.9 ?
C31' C32' H32C . . 110.9 ?
C33' C32' H32D . . 110.9 ?
C31' C32' H32D . . 110.9 ?
H32C C32' H32D . . 109.0 ?
C32' C33' H33D . . 109.5 ?
C32' C33' H33E . . 109.5 ?
H33D C33' H33E . . 109.5 ?
C32' C33' H33F . . 109.5 ?
H33D C33' H33F . . 109.5 ?
H33E C33' H33F . . 109.5 ?
O3 C34 C35 . . 117.8(3) ?
O3 C34 C39 . . 122.2(3) ?
C35 C34 C39 . . 120.0 ?
C36 C35 C34 . . 120.0 ?
C36 C35 H35 . . 120.0 ?
C34 C35 H35 . . 120.0 ?
C35 C36 C37 . . 120.0 ?
C35 C36 H36 . . 120.0 ?
C37 C36 H36 . . 120.0 ?
C38 C37 C36 . . 120.0 ?
C38 C37 H37 . . 120.0 ?
C36 C37 H37 . . 120.0 ?
C37 C38 C39 . . 120.0 ?
C37 C38 H38 . . 120.0 ?
C39 C38 H38 . . 120.0 ?
C38 C39 C34 . . 120.0 ?
C38 C39 C40 . . 117.5(4) ?
C34 C39 C40 . . 122.4(4) ?
N5 C40 C39 . . 121.2(5) ?
N5 C40 C41 . . 118.5(6) ?
C39 C40 C41 . . 120.3(5) ?
C40 C41 H41A . . 109.5 ?
C40 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C40 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
N6 C42 N7 . . 117.5(6) ?
N6 C42 S2 . . 127.9(5) ?
N7 C42 S2 . . 114.6(5) ?
N8 C43 C45 . . 115.0(6) ?
N8 C43 C44 . . 124.0(7) ?
C45 C43 C44 . . 121.0(6) ?
C43 C44 H44A . . 109.5 ?
C43 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C43 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C46 C45 C50 . . 120.0 ?
C46 C45 C43 . . 118.8(4) ?
C50 C45 C43 . . 121.2(4) ?
C45 C46 C47 . . 120.0 ?
C45 C46 H46 . . 120.0 ?
C47 C46 H46 . . 120.0 ?
C48 C47 C46 . . 120.0 ?
C48 C47 H47 . . 120.0 ?
C46 C47 H47 . . 120.0 ?
C49 C48 C47 . . 120.0 ?
C49 C48 H48 . . 120.0 ?
C47 C48 H48 . . 120.0 ?
C50 C49 C48 . . 120.0 ?
C50 C49 H49 . . 120.0 ?
C48 C49 H49 . . 120.0 ?
O4 C50 C49 . . 115.8(4) ?
O4 C50 C45 . . 124.2(4) ?
C49 C50 C45 . . 120.0 ?
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 . 2.118(5) ?
Sn1 C5 . 2.150(9) ?
Sn1 C1 . 2.165(9) ?
Sn1 N1 . 2.264(6) ?
Sn1 S1 . 2.689(5) ?
S1 C17 . 1.625(8) ?
Sn1' O1 . 2.138(5) ?
Sn1' N1 . 2.139(7) ?
Sn1' C1' . 2.145(9) ?
Sn1' C5' . 2.161(8) ?
Sn1' S1' . 2.521(5) ?
S1' C17 . 1.862(8) ?
Sn2 O3 . 2.122(4) ?
Sn2 C30' . 2.132(8) ?
Sn2 C30 . 2.140(8) ?
Sn2 C26 . 2.172(6) ?
Sn2 N5 . 2.209(5) ?
Sn2 S2 . 2.5470(16) ?
S2 C42 . 1.736(6) ?
O1 C9 . 1.367(5) ?
O2 C25 . 1.342(5) ?
O2 H2 . 0.8400 ?
O3 C34 . 1.362(5) ?
O4 C50 . 1.366(6) ?
O4 H4 . 0.8400 ?
N1 C15 . 1.321(7) ?
N1 N2 . 1.394(6) ?
N2 C17 . 1.299(8) ?
N3 N4 . 1.358(8) ?
N3 C17 . 1.381(8) ?
N3 H3 . 0.8600 ?
N4 C18 . 1.297(8) ?
N5 C40 . 1.313(8) ?
N5 N6 . 1.393(7) ?
N6 C42 . 1.303(8) ?
N7 C42 . 1.366(8) ?
N7 N8 . 1.370(7) ?
N7 H7 . 0.8600 ?
N8 C43 . 1.288(8) ?
C1 C2 . 1.497(5) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C2 C3 . 1.494(5) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 C4 . 1.499(5) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C5 C6 . 1.497(5) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 C7 . 1.492(5) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 C8 . 1.511(5) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C1' C2' . 1.488(5) ?
C1' H1'A . 0.9900 ?
C1' H1'B . 0.9900 ?
C2' C3' . 1.495(5) ?
C2' H2'A . 0.9900 ?
C2' H2'B . 0.9900 ?
C3' C4' . 1.497(5) ?
C3' H3'A . 0.9900 ?
C3' H3'B . 0.9900 ?
C4' H4'A . 0.9800 ?
C4' H4'B . 0.9800 ?
C4' H4'C . 0.9800 ?
C5' C6' . 1.499(5) ?
C5' H5'A . 0.9900 ?
C5' H5'B . 0.9900 ?
C6' C7' . 1.492(5) ?
C6' H6'A . 0.9900 ?
C6' H6'B . 0.9900 ?
C7' C8' . 1.498(5) ?
C7' H7'A . 0.9900 ?
C7' H7'B . 0.9900 ?
C8' H8'A . 0.9800 ?
C8' H8'B . 0.9800 ?
C8' H8'C . 0.9800 ?
C9 C10 . 1.3900 ?
C9 C14 . 1.3900 ?
C10 C11 . 1.3900 ?
C10 H10 . 0.9500 ?
C11 C12 . 1.3900 ?
C11 H11 . 0.9500 ?
C12 C13 . 1.3900 ?
C12 H12 . 0.9500 ?
C13 C14 . 1.3900 ?
C13 H13 . 0.9500 ?
C14 C15 . 1.489(6) ?
C15 C16 . 1.473(9) ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C18 C20 . 1.484(8) ?
C18 C19 . 1.495(9) ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 C21 . 1.3900 ?
C20 C25 . 1.3900 ?
C21 C22 . 1.3900 ?
C21 H21 . 0.9500 ?
C22 C23 . 1.3900 ?
C22 H22 . 0.9500 ?
C23 C24 . 1.3900 ?
C23 H23 . 0.9500 ?
C24 C25 . 1.3900 ?
C24 H24 . 0.9500 ?
C26 C27 . 1.502(5) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 C28 . 1.485(5) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C28 C29 . 1.500(5) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
C30 C31 . 1.492(5) ?
C30 H30A . 0.9900 ?
C30 H30B . 0.9900 ?
C31 C32 . 1.500(5) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C32 C33 . 1.500(5) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 0.9800 ?
C30' C31' . 1.491(5) ?
C30' H30C . 0.9900 ?
C30' H30D . 0.9900 ?
C31' C32' . 1.502(5) ?
C31' H31C . 0.9900 ?
C31' H31D . 0.9900 ?
C32' C33' . 1.501(5) ?
C32' H32C . 0.9900 ?
C32' H32D . 0.9900 ?
C33' H33D . 0.9800 ?
C33' H33E . 0.9800 ?
C33' H33F . 0.9800 ?
C34 C35 . 1.3900 ?
C34 C39 . 1.3900 ?
C35 C36 . 1.3900 ?
C35 H35 . 0.9500 ?
C36 C37 . 1.3900 ?
C36 H36 . 0.9500 ?
C37 C38 . 1.3900 ?
C37 H37 . 0.9500 ?
C38 C39 . 1.3900 ?
C38 H38 . 0.9500 ?
C39 C40 . 1.477(7) ?
C40 C41 . 1.507(9) ?
C41 H41A . 0.9800 ?
C41 H41B . 0.9800 ?
C41 H41C . 0.9800 ?
C43 C45 . 1.488(8) ?
C43 C44 . 1.489(10) ?
C44 H44A . 0.9800 ?
C44 H44B . 0.9800 ?
C44 H44C . 0.9800 ?
C45 C46 . 1.3900 ?
C45 C50 . 1.3900 ?
C46 C47 . 1.3900 ?
C46 H46 . 0.9500 ?
C47 C48 . 1.3900 ?
C47 H47 . 0.9500 ?
C48 C49 . 1.3900 ?
C48 H48 . 0.9500 ?
C49 C50 . 1.3900 ?
C49 H49 . 0.9500 ?
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
N3 H3 O1 2 0.86 2.24 3.054(7) 159 yes
N7 H7 O3 2_655 0.86 2.21 2.982(7) 150 yes
O2 H2 N4 . 0.84 1.79 2.503(8) 141 yes
O4 H4 N8 . 0.84 1.82 2.529(8) 141 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 Sn1 S1 C17 . . . . -29.4(6) ?
C5 Sn1 S1 C17 . . . . -131.7(7) ?
C1 Sn1 S1 C17 . . . . 98.2(6) ?
N1 Sn1 S1 C17 . . . . -30.8(3) ?
O1 Sn1' S1' C17 . . . . 44.1(6) ?
N1 Sn1' S1' C17 . . . . -7.9(3) ?
C1' Sn1' S1' C17 . . . . 112.2(5) ?
C5' Sn1' S1' C17 . . . . -117.6(6) ?
O3 Sn2 S2 C42 . . . . -14.4(4) ?
C30' Sn2 S2 C42 . . . . -121.5(6) ?
C30 Sn2 S2 C42 . . . . -109.1(6) ?
C26 Sn2 S2 C42 . . . . 116.7(3) ?
N5 Sn2 S2 C42 . . . . 15.6(2) ?
C5 Sn1 O1 C9 . . . . 47.8(6) ?
C1 Sn1 O1 C9 . . . . 171.3(5) ?
N1 Sn1 O1 C9 . . . . -54.9(4) ?
S1 Sn1 O1 C9 . . . . -56.3(6) ?
C5 Sn1 O1 Sn1' . . . . 41.1(15) ?
C1 Sn1 O1 Sn1' . . . . 164.5(16) ?
N1 Sn1 O1 Sn1' . . . . -61.6(14) ?
S1 Sn1 O1 Sn1' . . . . -63.0(13) ?
N1 Sn1' O1 C9 . . . . -61.3(3) ?
C1' Sn1' O1 C9 . . . . -176.2(5) ?
C5' Sn1' O1 C9 . . . . 48.3(6) ?
S1' Sn1' O1 C9 . . . . -113.3(5) ?
N1 Sn1' O1 Sn1 . . . . 112.4(15) ?
C1' Sn1' O1 Sn1 . . . . -2.5(14) ?
C5' Sn1' O1 Sn1 . . . . -138.0(16) ?
S1' Sn1' O1 Sn1 . . . . 60.4(14) ?
C30' Sn2 O3 C34 . . . . -165.5(6) ?
C30 Sn2 O3 C34 . . . . -177.8(6) ?
C26 Sn2 O3 C34 . . . . -46.1(4) ?
N5 Sn2 O3 C34 . . . . 55.7(4) ?
S2 Sn2 O3 C34 . . . . 85.3(4) ?
O1 Sn1' N1 C15 . . . . 38.7(5) ?
C1' Sn1' N1 C15 . . . . 130.6(6) ?
C5' Sn1' N1 C15 . . . . -62.3(8) ?
S1' Sn1' N1 C15 . . . . -163.3(5) ?
O1 Sn1' N1 N2 . . . . -142.2(4) ?
C1' Sn1' N1 N2 . . . . -50.4(6) ?
C5' Sn1' N1 N2 . . . . 116.8(7) ?
S1' Sn1' N1 N2 . . . . 15.8(4) ?
O1 Sn1' N1 Sn1 . . . . -78.0(13) ?
C1' Sn1' N1 Sn1 . . . . 13.9(12) ?
S1' Sn1' N1 Sn1 . . . . 80.0(13) ?
O1 Sn1 N1 C15 . . . . 27.7(5) ?
C5 Sn1 N1 C15 . . . . -60.1(7) ?
C1 Sn1 N1 C15 . . . . 105.9(7) ?
S1 Sn1 N1 C15 . . . . -153.0(5) ?
O1 Sn1 N1 N2 . . . . -144.8(4) ?
C5 Sn1 N1 N2 . . . . 127.4(6) ?
C1 Sn1 N1 N2 . . . . -66.6(6) ?
S1 Sn1 N1 N2 . . . . 34.5(4) ?
O1 Sn1 N1 Sn1' . . . . 95.7(13) ?
C5 Sn1 N1 Sn1' . . . . 7.9(13) ?
C1 Sn1 N1 Sn1' . . . . 173.9(16) ?
S1 Sn1 N1 Sn1' . . . . -85.0(13) ?
C15 N1 N2 C17 . . . . 161.2(6) ?
Sn1' N1 N2 C17 . . . . -17.9(7) ?
Sn1 N1 N2 C17 . . . . -25.4(7) ?
C17 N3 N4 C18 . . . . -176.3(6) ?
O3 Sn2 N5 C40 . . . . -31.0(5) ?
C30' Sn2 N5 C40 . . . . -109.0(11) ?
C30 Sn2 N5 C40 . . . . -109.7(9) ?
C26 Sn2 N5 C40 . . . . 64.9(5) ?
S2 Sn2 N5 C40 . . . . 161.9(5) ?
O3 Sn2 N5 N6 . . . . 146.0(4) ?
C30' Sn2 N5 N6 . . . . 67.9(11) ?
C30 Sn2 N5 N6 . . . . 67.3(9) ?
C26 Sn2 N5 N6 . . . . -118.2(4) ?
S2 Sn2 N5 N6 . . . . -21.1(4) ?
C40 N5 N6 C42 . . . . -164.4(5) ?
Sn2 N5 N6 C42 . . . . 18.4(7) ?
C42 N7 N8 C43 . . . . 178.9(6) ?
O1 Sn1 C1 C2 . . . . 145.0(12) ?
C5 Sn1 C1 C2 . . . . -125.1(13) ?
N1 Sn1 C1 C2 . . . . 71.3(13) ?
S1 Sn1 C1 C2 . . . . -10.7(13) ?
Sn1 C1 C2 C3 . . . . 177.0(9) ?
C1 C2 C3 C4 . . . . 82.0(15) ?
O1 Sn1 C5 C6 . . . . -150.2(13) ?
C1 Sn1 C5 C6 . . . . 120.6(11) ?
N1 Sn1 C5 C6 . . . . -71.7(14) ?
S1 Sn1 C5 C6 . . . . -0.7(13) ?
Sn1 C5 C6 C7 . . . . 84.2(16) ?
C5 C6 C7 C8 . . . . 171.9(16) ?
O1 Sn1' C1' C2' . . . . -46.9(11) ?
N1 Sn1' C1' C2' . . . . -129.6(10) ?
C5' Sn1' C1' C2' . . . . 66.6(14) ?
S1' Sn1' C1' C2' . . . . 159.1(11) ?
Sn1' C1' C2' C3' . . . . -166.0(9) ?
C1' C2' C3' C4' . . . . -69.5(18) ?
O1 Sn1' C5' C6' . . . . -118.4(14) ?
N1 Sn1' C5' C6' . . . . -32.9(17) ?
C1' Sn1' C5' C6' . . . . 131.3(13) ?
S1' Sn1' C5' C6' . . . . 52.8(16) ?
Sn1' C5' C6' C7' . . . . 179.3(12) ?
C5' C6' C7' C8' . . . . 177.5(17) ?
Sn1 O1 C9 C10 . . . . -127.2(3) ?
Sn1' O1 C9 C10 . . . . -126.2(3) ?
Sn1 O1 C9 C14 . . . . 51.6(4) ?
Sn1' O1 C9 C14 . . . . 52.6(4) ?
O1 C9 C10 C11 . . . . 178.8(4) ?
C14 C9 C10 C11 . . . . 0.0 ?
C9 C10 C11 C12 . . . . 0.0 ?
C10 C11 C12 C13 . . . . 0.0 ?
C11 C12 C13 C14 . . . . 0.0 ?
C12 C13 C14 C9 . . . . 0.0 ?
C12 C13 C14 C15 . . . . 178.1(4) ?
O1 C9 C14 C13 . . . . -178.8(4) ?
C10 C9 C14 C13 . . . . 0.0 ?
O1 C9 C14 C15 . . . . 3.2(5) ?
C10 C9 C14 C15 . . . . -178.0(4) ?
N2 N1 C15 C16 . . . . -0.9(8) ?
Sn1' N1 C15 C16 . . . . 178.2(5) ?
Sn1 N1 C15 C16 . . . . -173.7(5) ?
N2 N1 C15 C14 . . . . 179.8(4) ?
Sn1' N1 C15 C14 . . . . -1.1(7) ?
Sn1 N1 C15 C14 . . . . 7.0(8) ?
C13 C14 C15 N1 . . . . 148.4(4) ?
C9 C14 C15 N1 . . . . -33.6(7) ?
C13 C14 C15 C16 . . . . -30.9(7) ?
C9 C14 C15 C16 . . . . 147.2(5) ?
N1 N2 C17 N3 . . . . 178.9(6) ?
N1 N2 C17 S1 . . . . -16.0(9) ?
N1 N2 C17 S1' . . . . 8.2(9) ?
N4 N3 C17 N2 . . . . -1.2(9) ?
N4 N3 C17 S1 . . . . -168.0(5) ?
N4 N3 C17 S1' . . . . 170.8(5) ?
Sn1 S1 C17 N2 . . . . 37.7(7) ?
Sn1 S1 C17 N3 . . . . -157.1(6) ?
Sn1 S1 C17 S1' . . . . -66.5(7) ?
Sn1' S1' C17 N2 . . . . 2.8(7) ?
Sn1' S1' C17 N3 . . . . -168.0(5) ?
Sn1' S1' C17 S1 . . . . 93.5(7) ?
N3 N4 C18 C20 . . . . 178.1(5) ?
N3 N4 C18 C19 . . . . -0.2(10) ?
N4 C18 C20 C21 . . . . 175.8(4) ?
C19 C18 C20 C21 . . . . -5.8(7) ?
N4 C18 C20 C25 . . . . -0.7(7) ?
C19 C18 C20 C25 . . . . 177.6(5) ?
C25 C20 C21 C22 . . . . 0.0 ?
C18 C20 C21 C22 . . . . -176.6(5) ?
C20 C21 C22 C23 . . . . 0.0 ?
C21 C22 C23 C24 . . . . 0.0 ?
C22 C23 C24 C25 . . . . 0.0 ?
C23 C24 C25 O2 . . . . -178.5(6) ?
C23 C24 C25 C20 . . . . 0.0 ?
C21 C20 C25 O2 . . . . 178.4(7) ?
C18 C20 C25 O2 . . . . -5.1(7) ?
C21 C20 C25 C24 . . . . 0.0 ?
C18 C20 C25 C24 . . . . 176.5(5) ?
O3 Sn2 C26 C27 . . . . 117.1(5) ?
C30' Sn2 C26 C27 . . . . -149.4(9) ?
C30 Sn2 C26 C27 . . . . -150.7(10) ?
N5 Sn2 C26 C27 . . . . 35.3(5) ?
S2 Sn2 C26 C27 . . . . -43.4(5) ?
Sn2 C26 C27 C28 . . . . -172.8(5) ?
C26 C27 C28 C29 . . . . -177.5(6) ?
O3 Sn2 C30 C31 . . . . -132(3) ?
C30' Sn2 C30 C31 . . . . 125(7) ?
C26 Sn2 C30 C31 . . . . 130(2) ?
N5 Sn2 C30 C31 . . . . -57(3) ?
S2 Sn2 C30 C31 . . . . 22(3) ?
Sn2 C30 C31 C32 . . . . 177.5(18) ?
C30 C31 C32 C33 . . . . -173(2) ?
O3 Sn2 C30' C31' . . . . -117(2) ?
C30 Sn2 C30' C31' . . . . -40(5) ?
C26 Sn2 C30' C31' . . . . 144(2) ?
N5 Sn2 C30' C31' . . . . -43(3) ?
S2 Sn2 C30' C31' . . . . 38(2) ?
Sn2 C30' C31' C32' . . . . 178.1(19) ?
C30' C31' C32' C33' . . . . -169(2) ?
Sn2 O3 C34 C35 . . . . 130.8(3) ?
Sn2 O3 C34 C39 . . . . -50.2(5) ?
O3 C34 C35 C36 . . . . 179.0(4) ?
C39 C34 C35 C36 . . . . 0.0 ?
C34 C35 C36 C37 . . . . 0.0 ?
C35 C36 C37 C38 . . . . 0.0 ?
C36 C37 C38 C39 . . . . 0.0 ?
C37 C38 C39 C34 . . . . 0.0 ?
C37 C38 C39 C40 . . . . -176.0(5) ?
O3 C34 C39 C38 . . . . -179.0(5) ?
C35 C34 C39 C38 . . . . 0.0 ?
O3 C34 C39 C40 . . . . -3.2(5) ?
C35 C34 C39 C40 . . . . 175.8(5) ?
N6 N5 C40 C39 . . . . 179.1(5) ?
Sn2 N5 C40 C39 . . . . -3.8(8) ?
N6 N5 C40 C41 . . . . -1.4(8) ?
Sn2 N5 C40 C41 . . . . 175.7(4) ?
C38 C39 C40 N5 . . . . -151.4(5) ?
C34 C39 C40 N5 . . . . 32.7(7) ?
C38 C39 C40 C41 . . . . 29.1(7) ?
C34 C39 C40 C41 . . . . -146.9(5) ?
N5 N6 C42 N7 . . . . -179.7(5) ?
N5 N6 C42 S2 . . . . 1.5(8) ?
N8 N7 C42 N6 . . . . 2.0(8) ?
N8 N7 C42 S2 . . . . -179.0(4) ?
Sn2 S2 C42 N6 . . . . -15.6(6) ?
Sn2 S2 C42 N7 . . . . 165.6(4) ?
N7 N8 C43 C45 . . . . -176.8(5) ?
N7 N8 C43 C44 . . . . 2.0(10) ?
N8 C43 C45 C46 . . . . -176.2(4) ?
C44 C43 C45 C46 . . . . 5.0(7) ?
N8 C43 C45 C50 . . . . 6.6(7) ?
C44 C43 C45 C50 . . . . -172.3(5) ?
C50 C45 C46 C47 . . . . 0.0 ?
C43 C45 C46 C47 . . . . -177.3(5) ?
C45 C46 C47 C48 . . . . 0.0 ?
C46 C47 C48 C49 . . . . 0.0 ?
C47 C48 C49 C50 . . . . 0.0 ?
C48 C49 C50 O4 . . . . -179.5(5) ?
C48 C49 C50 C45 . . . . 0.0 ?
C46 C45 C50 O4 . . . . 179.5(6) ?
C43 C45 C50 O4 . . . . -3.3(6) ?
C46 C45 C50 C49 . . . . 0.0 ?
C43 C45 C50 C49 . . . . 177.2(5) ?
