#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:29:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014307.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_7014307
loop_
_publ_author_name
'Chandrasekhar, Vadapalli'
'Singh, Puja'
_publ_section_title
;
 Reactions of in situ generated hydrated organotin cations with
 chelating O,O- or O,N-ligands: a possible structure-directing
 influence of the organic substituent on tin.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              114
_journal_page_last               123
_journal_paper_doi               10.1039/c003339a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C68 H72 O12 P4 S2 Sn'
_chemical_formula_weight         1387.95
_chemical_name_common            'organotin sulfonate'
_chemical_name_systematic
;
?
;
_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                90.000(5)
_cell_angle_beta                 114.090(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   33.071(5)
_cell_length_b                   11.224(5)
_cell_length_c                   37.192(5)
_cell_measurement_reflns_used    3487
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.93
_cell_measurement_theta_min      2.40
_cell_volume                     12603(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_sigmaI/netI    0.0988
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            31925
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocklike
_exptl_crystal_F_000             5744
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         11069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0645P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                7748
_reflns_number_total             11069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C003339A.TXT
_cod_data_source_block           2octb
_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 'Empirical' changed to
'empirical' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7014307
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_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.916618(11) 0.95000(3) 0.624175(9) 0.01774(11) Uani 1 1 d . . .
S1 S 0.91202(4) 0.73408(11) 0.55339(4) 0.0207(3) Uani 1 1 d . . .
S2 S 0.84636(4) 0.61787(11) 0.35665(4) 0.0214(3) Uani 1 1 d . . .
P1 P 0.80735(4) 0.87246(11) 0.62021(4) 0.0183(3) Uani 1 1 d . . .
P2 P 0.79975(4) 1.11746(11) 0.65599(4) 0.0201(3) Uani 1 1 d . . .
P3 P 1.01743(4) 1.06339(11) 0.61626(4) 0.0202(3) Uani 1 1 d . . .
P4 P 1.04431(5) 1.17589(12) 0.69757(4) 0.0249(3) Uani 1 1 d . . .
O1 O 0.92442(14) 1.0549(3) 0.67656(11) 0.0240(8) Uani 1 1 d . . .
O2 O 0.85431(11) 0.8952(3) 0.62625(9) 0.0211(8) Uani 1 1 d . . .
O3 O 0.84588(11) 1.1544(3) 0.66333(10) 0.0241(8) Uani 1 1 d . . .
O4 O 0.98168(11) 1.0037(3) 0.62472(9) 0.0231(8) Uani 1 1 d . . .
O5 O 1.00192(12) 1.1533(3) 0.70093(11) 0.0353(10) Uani 1 1 d . . .
O6 O 0.89594(12) 0.8366(3) 0.56919(10) 0.0262(8) Uani 1 1 d . . .
O7 O 0.89521(12) 0.6223(3) 0.56093(10) 0.0293(9) Uani 1 1 d . . .
O8 O 0.95910(11) 0.7380(3) 0.56448(10) 0.0277(8) Uani 1 1 d . . .
O9 O 0.79975(11) 0.6294(3) 0.34870(9) 0.0245(8) Uani 1 1 d . . .
O10 O 0.85562(12) 0.5106(3) 0.33986(10) 0.0254(8) Uani 1 1 d . . .
O11 O 0.86472(11) 0.7252(3) 0.34775(9) 0.0236(8) Uani 1 1 d . . .
C1 C 0.88653(17) 1.0913(4) 0.58428(14) 0.0217(11) Uani 1 1 d . . .
H1A H 0.8940 1.0817 0.5618 0.026 Uiso 1 1 calc R . .
H1B H 0.8547 1.0824 0.5748 0.026 Uiso 1 1 calc R . .
C2 C 0.89844(17) 1.2181(4) 0.59958(15) 0.0259(12) Uani 1 1 d . . .
H2A H 0.9304 1.2259 0.6117 0.031 Uiso 1 1 calc R . .
H2B H 0.8875 1.2327 0.6197 0.031 Uiso 1 1 calc R . .
C3 C 0.87936(19) 1.3121(5) 0.56730(16) 0.0305(13) Uani 1 1 d . . .
H3A H 0.8479 1.2974 0.5529 0.037 Uiso 1 1 calc R . .
H3B H 0.8827 1.3899 0.5795 0.037 Uiso 1 1 calc R . .
C4 C 0.9010(2) 1.3141(5) 0.53855(19) 0.0447(17) Uani 1 1 d . . .
H4A H 0.8973 1.2379 0.5258 0.067 Uiso 1 1 calc R . .
H4B H 0.9320 1.3308 0.5524 0.067 Uiso 1 1 calc R . .
H4C H 0.8875 1.3747 0.5191 0.067 Uiso 1 1 calc R . .
C5 C 0.9510(2) 0.8115(5) 0.66260(19) 0.0458(17) Uani 1 1 d . . .
C9 C 0.79156(16) 0.9577(4) 0.65335(14) 0.0195(11) Uani 1 1 d . . .
H9A H 0.8076 0.9259 0.6796 0.023 Uiso 1 1 calc R . .
H9B H 0.7604 0.9430 0.6464 0.023 Uiso 1 1 calc R . .
C10 C 0.80110(16) 0.7198(4) 0.63062(14) 0.0198(11) Uani 1 1 d . . .
C11 C 0.77394(17) 0.6825(4) 0.64877(14) 0.0236(12) Uani 1 1 d . . .
H11 H 0.7584 0.7384 0.6567 0.028 Uiso 1 1 calc R . .
C12 C 0.7699(2) 0.5619(4) 0.65514(16) 0.0340(14) Uani 1 1 d . . .
H12B H 0.7527 0.5376 0.6683 0.041 Uiso 1 1 calc R . .
C13 C 0.7911(2) 0.4782(5) 0.64204(16) 0.0385(15) Uani 1 1 d . . .
H13 H 0.7873 0.3975 0.6455 0.046 Uiso 1 1 calc R . .
C14 C 0.8180(2) 0.5144(5) 0.62369(16) 0.0391(15) Uani 1 1 d . . .
H14 H 0.8327 0.4577 0.6153 0.047 Uiso 1 1 calc R . .
C15 C 0.82310(18) 0.6339(4) 0.61769(15) 0.0271(12) Uani 1 1 d . . .
H15 H 0.8410 0.6574 0.6051 0.033 Uiso 1 1 calc R . .
C16 C 0.76988(16) 0.9017(4) 0.57043(14) 0.0196(11) Uani 1 1 d . . .
C17 C 0.72542(17) 0.9294(4) 0.55955(14) 0.0228(12) Uani 1 1 d . . .
H17 H 0.7141 0.9338 0.5787 0.027 Uiso 1 1 calc R . .
C18 C 0.69805(17) 0.9503(4) 0.52066(15) 0.0255(12) Uani 1 1 d . . .
H18 H 0.6686 0.9714 0.5138 0.031 Uiso 1 1 calc R . .
C19 C 0.71409(18) 0.9401(4) 0.49170(15) 0.0273(12) Uani 1 1 d . . .
H19 H 0.6956 0.9541 0.4654 0.033 Uiso 1 1 calc R . .
C20 C 0.75810(18) 0.9088(5) 0.50228(15) 0.0270(12) Uani 1 1 d . . .
H20 H 0.7687 0.8996 0.4828 0.032 Uiso 1 1 calc R . .
C21 C 0.78622(17) 0.8913(4) 0.54094(14) 0.0241(12) Uani 1 1 d . . .
H21 H 0.8158 0.8728 0.5477 0.029 Uiso 1 1 calc R . .
C22 C 0.78341(16) 1.1653(4) 0.69422(13) 0.0174(10) Uani 1 1 d . . .
C23 C 0.80638(16) 1.2588(4) 0.71818(14) 0.0202(11) Uani 1 1 d . . .
H23 H 0.8301 1.2932 0.7146 0.024 Uiso 1 1 calc R . .
C24 C 0.79443(17) 1.3015(4) 0.74741(14) 0.0239(12) Uani 1 1 d . . .
H24 H 0.8099 1.3648 0.7631 0.029 Uiso 1 1 calc R . .
C25 C 0.75970(18) 1.2506(5) 0.75327(16) 0.0296(13) Uani 1 1 d . . .
H25 H 0.7518 1.2786 0.7731 0.036 Uiso 1 1 calc R . .
C26 C 0.73667(17) 1.1572(5) 0.72937(15) 0.0288(13) Uani 1 1 d . . .
H26 H 0.7130 1.1234 0.7331 0.035 Uiso 1 1 calc R . .
C27 C 0.74805(17) 1.1133(4) 0.70021(15) 0.0253(12) Uani 1 1 d . . .
H27 H 0.7325 1.0499 0.6846 0.030 Uiso 1 1 calc R . .
C28 C 0.76019(17) 1.1804(4) 0.61081(14) 0.0214(11) Uani 1 1 d . . .
C29 C 0.71520(18) 1.1851(4) 0.60161(15) 0.0269(12) Uani 1 1 d . . .
H29 H 0.7044 1.1522 0.6189 0.032 Uiso 1 1 calc R . .
C30 C 0.68588(19) 1.2380(5) 0.56705(15) 0.0326(13) Uani 1 1 d . . .
H30 H 0.6557 1.2409 0.5612 0.039 Uiso 1 1 calc R . .
C31 C 0.7024(2) 1.2869(5) 0.54115(17) 0.0387(15) Uani 1 1 d . . .
H31 H 0.6833 1.3236 0.5180 0.046 Uiso 1 1 calc R . .
C32 C 0.7468(2) 1.2804(5) 0.54995(16) 0.0328(14) Uani 1 1 d . . .
H32 H 0.7575 1.3126 0.5325 0.039 Uiso 1 1 calc R . .
C33 C 0.77570(18) 1.2275(4) 0.58399(15) 0.0251(12) Uani 1 1 d . . .
H33 H 0.8057 1.2230 0.5892 0.030 Uiso 1 1 calc R . .
C34 C 1.03839(16) 1.1938(4) 0.64710(14) 0.0220(11) Uani 1 1 d . . .
H34A H 1.0185 1.2600 0.6353 0.026 Uiso 1 1 calc R . .
H34B H 1.0670 1.2143 0.6475 0.026 Uiso 1 1 calc R . .
C35 C 0.99796(16) 1.1087(4) 0.56569(14) 0.0190(11) Uani 1 1 d . . .
C36 C 0.96658(16) 1.0367(4) 0.53776(14) 0.0223(11) Uani 1 1 d . . .
H36 H 0.9556 0.9705 0.5459 0.027 Uiso 1 1 calc R . .
C37 C 0.95140(17) 1.0624(4) 0.49785(14) 0.0230(12) Uani 1 1 d . . .
H37 H 0.9300 1.0143 0.4794 0.028 Uiso 1 1 calc R . .
C38 C 0.96830(17) 1.1601(5) 0.48566(16) 0.0263(12) Uani 1 1 d . . .
H38 H 0.9582 1.1780 0.4590 0.032 Uiso 1 1 calc R . .
C39 C 1.00030(18) 1.2309(5) 0.51334(16) 0.0300(13) Uani 1 1 d . . .
H39 H 1.0118 1.2957 0.5051 0.036 Uiso 1 1 calc R . .
C40 C 1.01528(16) 1.2062(4) 0.55320(16) 0.0251(12) Uani 1 1 d . . .
H40 H 1.0367 1.2542 0.5716 0.030 Uiso 1 1 calc R . .
C41 C 1.06220(16) 0.9615(4) 0.62485(13) 0.0198(11) Uani 1 1 d . . .
C42 C 1.05887(17) 0.8461(4) 0.63694(15) 0.0258(12) Uani 1 1 d . . .
H42 H 1.0338 0.8228 0.6406 0.031 Uiso 1 1 calc R . .
C43 C 1.09339(18) 0.7649(5) 0.64365(15) 0.0279(12) Uani 1 1 d . . .
H43 H 1.0915 0.6879 0.6520 0.034 Uiso 1 1 calc R . .
C44 C 1.13012(18) 0.7996(5) 0.63780(15) 0.0300(13) Uani 1 1 d . . .
H44 H 1.1532 0.7459 0.6425 0.036 Uiso 1 1 calc R . .
C45 C 1.13312(18) 0.9139(5) 0.62494(16) 0.0311(13) Uani 1 1 d . . .
H45 H 1.1579 0.9361 0.6207 0.037 Uiso 1 1 calc R . .
C46 C 1.09926(17) 0.9952(5) 0.61835(15) 0.0256(12) Uani 1 1 d . . .
H46 H 1.1012 1.0717 0.6096 0.031 Uiso 1 1 calc R . .
C47 C 1.08317(18) 1.0556(4) 0.71743(14) 0.0267(12) Uani 1 1 d . . .
C48 C 1.0716(2) 0.9599(5) 0.73530(17) 0.0422(16) Uani 1 1 d . . .
H48 H 1.0450 0.9604 0.7383 0.051 Uiso 1 1 calc R . .
C49 C 1.1004(3) 0.8639(6) 0.74857(19) 0.059(2) Uani 1 1 d . . .
H49 H 1.0928 0.7994 0.7603 0.071 Uiso 1 1 calc R . .
C50 C 1.1399(3) 0.8630(6) 0.74459(18) 0.0514(19) Uani 1 1 d . . .
H50 H 1.1585 0.7973 0.7532 0.062 Uiso 1 1 calc R . .
C51 C 1.15213(19) 0.9582(5) 0.72807(15) 0.0342(14) Uani 1 1 d . . .
H51 H 1.1793 0.9580 0.7261 0.041 Uiso 1 1 calc R . .
C52 C 1.12385(18) 1.0545(5) 0.71434(14) 0.0276(12) Uani 1 1 d . . .
H52 H 1.1320 1.1188 0.7030 0.033 Uiso 1 1 calc R . .
C53 C 1.07026(16) 1.3086(4) 0.72403(14) 0.0209(11) Uani 1 1 d . . .
C54 C 1.06883(18) 1.3246(5) 0.76074(15) 0.0289(13) Uani 1 1 d . . .
H54 H 1.0540 1.2697 0.7697 0.035 Uiso 1 1 calc R . .
C55 C 1.0891(2) 1.4203(5) 0.78340(16) 0.0349(14) Uani 1 1 d . . .
H55 H 1.0885 1.4296 0.8080 0.042 Uiso 1 1 calc R . .
C56 C 1.11044(19) 1.5039(5) 0.77008(16) 0.0342(14) Uani 1 1 d . . .
H56 H 1.1242 1.5691 0.7858 0.041 Uiso 1 1 calc R . .
C57 C 1.11145(17) 1.4909(5) 0.73361(16) 0.0274(12) Uani 1 1 d . . .
H57 H 1.1255 1.5478 0.7245 0.033 Uiso 1 1 calc R . .
C58 C 1.09160(17) 1.3929(5) 0.71052(15) 0.0275(12) Uani 1 1 d . . .
H58 H 1.0925 1.3835 0.6860 0.033 Uiso 1 1 calc R . .
C59 C 0.88640(16) 0.7586(4) 0.50164(14) 0.0204(11) Uani 1 1 d . . .
C60 C 0.86067(16) 0.8562(4) 0.48703(15) 0.0224(11) Uani 1 1 d . . .
H60 H 0.8571 0.9113 0.5042 0.027 Uiso 1 1 calc R . .
C61 C 0.83932(17) 0.8746(4) 0.44615(14) 0.0227(11) Uani 1 1 d . . .
H61 H 0.8223 0.9427 0.4365 0.027 Uiso 1 1 calc R . .
C62 C 0.84330(16) 0.7944(4) 0.42059(14) 0.0203(11) Uani 1 1 d . . .
H62 H 0.8284 0.8074 0.3937 0.024 Uiso 1 1 calc R . .
C63 C 0.86990(16) 0.6902(4) 0.43423(14) 0.0197(11) Uani 1 1 d . . .
C64 C 0.89266(16) 0.6725(4) 0.47585(14) 0.0188(11) Uani 1 1 d . . .
C65 C 0.91906(16) 0.5687(4) 0.48981(15) 0.0238(12) Uani 1 1 d . . .
H65 H 0.9343 0.5566 0.5168 0.029 Uiso 1 1 calc R . .
C66 C 0.92217(18) 0.4869(4) 0.46402(15) 0.0268(12) Uani 1 1 d . . .
H66 H 0.9397 0.4196 0.4736 0.032 Uiso 1 1 calc R . .
C67 C 0.89939(18) 0.5030(5) 0.42333(15) 0.0270(12) Uani 1 1 d . . .
H67 H 0.9017 0.4458 0.4061 0.032 Uiso 1 1 calc R . .
C68 C 0.87391(16) 0.6017(4) 0.40867(14) 0.0194(11) Uani 1 1 d . . .
H101 H 0.947(2) 1.097(5) 0.6877(18) 0.05(2) Uiso 1 1 d . . .
H102 H 0.9022(19) 1.095(4) 0.6745(15) 0.024(16) Uiso 1 1 d . . .
C8 C 0.9777(4) 0.4869(13) 0.6649(4) 0.159(5) Uani 1 1 d . . .
C7 C 0.9794(4) 0.6019(10) 0.6856(4) 0.030(3) Uiso 0.50 1 d P A 1
C7A C 1.0017(8) 0.6023(18) 0.7021(6) 0.022(5) Uiso 0.25 1 d P A 2
C7B C 0.9837(9) 0.687(2) 0.7180(8) 0.052(7) Uiso 0.25 1 d P B 3
C6 C 0.9534(4) 0.6943(9) 0.6507(3) 0.028(2) Uiso 0.50 1 d P A 1
C6A C 0.9825(6) 0.8130(16) 0.6933(6) 0.018(4) Uiso 0.25 1 d P A 2
C6B C 0.9382(9) 0.749(2) 0.6824(8) 0.051(7) Uiso 0.25 1 d P B 3
O12 O 0.5132(5) 0.9934(13) 0.1004(4) 0.144(7) Uiso 0.567(14) 1 d P C 1
O12A O 0.4760(4) 1.0417(10) 0.1054(3) 0.065(5) Uiso 0.433(14) 1 d P C 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Sn1 C1 175.3(2) . . ?
C5 Sn1 O2 91.4(2) . . ?
C1 Sn1 O2 93.18(16) . . ?
C5 Sn1 O1 87.6(2) . . ?
C1 Sn1 O1 94.09(17) . . ?
O2 Sn1 O1 83.74(13) . . ?
C5 Sn1 O4 86.6(2) . . ?
C1 Sn1 O4 88.83(17) . . ?
O2 Sn1 O4 177.58(12) . . ?
O1 Sn1 O4 94.78(14) . . ?
C5 Sn1 O6 94.5(2) . . ?
C1 Sn1 O6 84.61(16) . . ?
O2 Sn1 O6 86.09(12) . . ?
O1 Sn1 O6 169.66(14) . . ?
O4 Sn1 O6 95.45(12) . . ?
O8 S1 O7 115.3(2) . . ?
O8 S1 O6 112.5(2) . . ?
O7 S1 O6 111.5(2) . . ?
O8 S1 C59 106.7(2) . . ?
O7 S1 C59 107.0(2) . . ?
O6 S1 C59 102.6(2) . . ?
O10 S2 O11 114.3(2) . . ?
O10 S2 O9 112.4(2) . . ?
O11 S2 O9 112.9(2) . . ?
O10 S2 C68 106.2(2) . . ?
O11 S2 C68 104.9(2) . . ?
O9 S2 C68 105.1(2) . . ?
O2 P1 C10 109.6(2) . . ?
O2 P1 C16 111.2(2) . . ?
C10 P1 C16 107.9(2) . . ?
O2 P1 C9 112.4(2) . . ?
C10 P1 C9 105.7(2) . . ?
C16 P1 C9 109.9(2) . . ?
O3 P2 C22 112.8(2) . . ?
O3 P2 C28 111.1(2) . . ?
C22 P2 C28 106.4(2) . . ?
O3 P2 C9 113.8(2) . . ?
C22 P2 C9 104.6(2) . . ?
C28 P2 C9 107.6(2) . . ?
O4 P3 C41 110.0(2) . . ?
O4 P3 C35 111.7(2) . . ?
C41 P3 C35 106.5(2) . . ?
O4 P3 C34 111.0(2) . . ?
C41 P3 C34 109.1(2) . . ?
C35 P3 C34 108.3(2) . . ?
O5 P4 C53 110.7(2) . . ?
O5 P4 C47 112.3(2) . . ?
C53 P4 C47 107.2(2) . . ?
O5 P4 C34 113.6(2) . . ?
C53 P4 C34 107.4(2) . . ?
C47 P4 C34 105.3(2) . . ?
P1 O2 Sn1 168.3(2) . . ?
P3 O4 Sn1 163.9(2) . . ?
S1 O6 Sn1 140.1(2) . . ?
C2 C1 Sn1 117.4(3) . . ?
C1 C2 C3 113.0(4) . . ?
C4 C3 C2 113.8(4) . . ?
C6A C5 C6B 79.1(16) . . ?
C6A C5 C6 100.2(11) . . ?
C6B C5 C6 74.2(13) . . ?
C6A C5 Sn1 131.3(10) . . ?
C6B C5 Sn1 127.9(14) . . ?
C6 C5 Sn1 124.3(6) . . ?
P1 C9 P2 119.0(3) . . ?
C11 C10 C15 119.1(5) . . ?
C11 C10 P1 123.3(4) . . ?
C15 C10 P1 117.5(4) . . ?
C10 C11 C12 120.2(5) . . ?
C13 C12 C11 120.4(5) . . ?
C12 C13 C14 119.9(5) . . ?
C15 C14 C13 120.7(5) . . ?
C14 C15 C10 119.7(5) . . ?
C17 C16 C21 119.1(5) . . ?
C17 C16 P1 123.1(4) . . ?
C21 C16 P1 117.8(4) . . ?
C18 C17 C16 120.5(5) . . ?
C17 C18 C19 120.4(5) . . ?
C18 C19 C20 119.3(5) . . ?
C21 C20 C19 121.1(5) . . ?
C20 C21 C16 119.5(5) . . ?
C23 C22 C27 119.1(4) . . ?
C23 C22 P2 118.2(4) . . ?
C27 C22 P2 122.7(4) . . ?
C24 C23 C22 120.7(5) . . ?
C25 C24 C23 120.3(5) . . ?
C24 C25 C26 119.2(5) . . ?
C27 C26 C25 121.4(5) . . ?
C26 C27 C22 119.3(5) . . ?
C29 C28 C33 118.6(5) . . ?
C29 C28 P2 122.9(4) . . ?
C33 C28 P2 118.4(4) . . ?
C28 C29 C30 121.3(5) . . ?
C29 C30 C31 118.9(5) . . ?
C32 C31 C30 119.8(5) . . ?
C31 C32 C33 121.3(5) . . ?
C32 C33 C28 120.1(5) . . ?
P3 C34 P4 114.6(3) . . ?
C36 C35 C40 119.3(5) . . ?
C36 C35 P3 117.2(4) . . ?
C40 C35 P3 123.3(4) . . ?
C35 C36 C37 120.8(5) . . ?
C38 C37 C36 119.6(5) . . ?
C39 C38 C37 119.8(5) . . ?
C40 C39 C38 120.7(5) . . ?
C39 C40 C35 119.7(5) . . ?
C42 C41 C46 120.0(5) . . ?
C42 C41 P3 118.9(4) . . ?
C46 C41 P3 121.1(4) . . ?
C41 C42 C43 119.8(5) . . ?
C44 C43 C42 119.8(5) . . ?
C43 C44 C45 120.6(5) . . ?
C46 C45 C44 120.2(5) . . ?
C45 C46 C41 119.6(5) . . ?
C52 C47 C48 119.5(5) . . ?
C52 C47 P4 121.5(4) . . ?
C48 C47 P4 118.9(4) . . ?
C49 C48 C47 119.0(6) . . ?
C50 C49 C48 120.8(6) . . ?
C51 C50 C49 120.6(6) . . ?
C50 C51 C52 119.7(6) . . ?
C51 C52 C47 120.4(5) . . ?
C58 C53 C54 119.3(5) . . ?
C58 C53 P4 124.4(4) . . ?
C54 C53 P4 116.3(4) . . ?
C55 C54 C53 120.2(5) . . ?
C54 C55 C56 120.5(5) . . ?
C57 C56 C55 120.1(5) . . ?
C56 C57 C58 119.9(5) . . ?
C57 C58 C53 119.9(5) . . ?
C60 C59 C64 120.9(5) . . ?
C60 C59 S1 120.1(4) . . ?
C64 C59 S1 118.9(4) . . ?
C59 C60 C61 120.5(5) . . ?
C62 C61 C60 120.8(5) . . ?
C61 C62 C63 121.2(5) . . ?
C68 C63 C62 123.3(5) . . ?
C68 C63 C64 118.4(4) . . ?
C62 C63 C64 118.3(4) . . ?
C65 C64 C63 118.8(4) . . ?
C65 C64 C59 122.9(4) . . ?
C63 C64 C59 118.3(4) . . ?
C66 C65 C64 120.5(5) . . ?
C65 C66 C67 120.9(5) . . ?
C68 C67 C66 120.6(5) . . ?
C67 C68 C63 120.9(5) . . ?
C67 C68 S2 118.4(4) . . ?
C63 C68 S2 120.7(4) . . ?
C7 C8 C7A 23.3(8) . . ?
C8 C7 C6 104.4(10) . . ?
C5 C6 C7 115.5(8) . . ?
C5 C6B C7B 107(2) . . ?
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 C5 2.104(6) . ?
Sn1 C1 2.121(5) . ?
Sn1 O2 2.182(3) . ?
Sn1 O1 2.200(4) . ?
Sn1 O4 2.227(3) . ?
Sn1 O6 2.265(3) . ?
S1 O8 1.439(4) . ?
S1 O7 1.445(3) . ?
S1 O6 1.485(3) . ?
S1 C59 1.780(5) . ?
S2 O10 1.446(3) . ?
S2 O11 1.447(3) . ?
S2 O9 1.452(3) . ?
S2 C68 1.780(5) . ?
P1 O2 1.498(3) . ?
P1 C10 1.787(5) . ?
P1 C16 1.788(5) . ?
P1 C9 1.798(5) . ?
P2 O3 1.494(3) . ?
P2 C22 1.797(4) . ?
P2 C28 1.800(5) . ?
P2 C9 1.810(5) . ?
P3 O4 1.499(3) . ?
P3 C41 1.794(5) . ?
P3 C35 1.795(5) . ?
P3 C34 1.814(5) . ?
P4 O5 1.479(4) . ?
P4 C53 1.798(5) . ?
P4 C47 1.801(6) . ?
P4 C34 1.817(5) . ?
C1 C2 1.524(7) . ?
C2 C3 1.528(7) . ?
C3 C4 1.510(7) . ?
C5 C6A 1.19(2) . ?
C5 C6B 1.21(3) . ?
C5 C6 1.400(11) . ?
C10 C11 1.390(7) . ?
C10 C15 1.406(7) . ?
C11 C12 1.390(7) . ?
C12 C13 1.374(8) . ?
C13 C14 1.385(8) . ?
C14 C15 1.382(7) . ?
C16 C17 1.391(7) . ?
C16 C21 1.411(6) . ?
C17 C18 1.378(7) . ?
C18 C19 1.386(7) . ?
C19 C20 1.389(7) . ?
C20 C21 1.371(7) . ?
C22 C23 1.385(6) . ?
C22 C27 1.403(7) . ?
C23 C24 1.385(6) . ?
C24 C25 1.378(7) . ?
C25 C26 1.384(7) . ?
C26 C27 1.376(7) . ?
C28 C29 1.385(7) . ?
C28 C33 1.398(7) . ?
C29 C30 1.388(7) . ?
C30 C31 1.399(8) . ?
C31 C32 1.369(8) . ?
C32 C33 1.372(7) . ?
C35 C36 1.389(7) . ?
C35 C40 1.400(6) . ?
C36 C37 1.389(7) . ?
C37 C38 1.388(7) . ?
C38 C39 1.386(7) . ?
C39 C40 1.386(7) . ?
C41 C42 1.390(7) . ?
C41 C46 1.395(7) . ?
C42 C43 1.401(7) . ?
C43 C44 1.375(7) . ?
C44 C45 1.387(7) . ?
C45 C46 1.386(7) . ?
C47 C52 1.396(7) . ?
C47 C48 1.397(7) . ?
C48 C49 1.388(9) . ?
C49 C50 1.375(10) . ?
C50 C51 1.374(8) . ?
C51 C52 1.383(7) . ?
C53 C58 1.391(7) . ?
C53 C54 1.397(7) . ?
C54 C55 1.361(7) . ?
C55 C56 1.383(8) . ?
C56 C57 1.378(7) . ?
C57 C58 1.384(7) . ?
C59 C60 1.357(7) . ?
C59 C64 1.435(6) . ?
C60 C61 1.406(7) . ?
C61 C62 1.354(6) . ?
C62 C63 1.426(7) . ?
C63 C68 1.419(6) . ?
C63 C64 1.432(7) . ?
C64 C65 1.421(7) . ?
C65 C66 1.361(7) . ?
C66 C67 1.400(7) . ?
C67 C68 1.364(7) . ?
C8 C7 1.491(17) . ?
C8 C7A 1.82(3) . ?
C7 C6 1.609(15) . ?
C7B C6B 1.70(4) . ?
