#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:03:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179090 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/52/4305289.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_4305289
loop_
_publ_author_name
'Ravi Shankar'
'Atul Pratap Singh'
'Archana Jain'
'Mary F. Mahon'
'Kieran C. Molloy'
_publ_section_title
;
Synthesis, Characterization, and Structural Studies of Mixed-Ligand
Diorganotin Esters, [R2Sn(OP(O)(OH)Ph)(OS(O)2R1)]n [R =n-Bu, R1= Me (1), n-Pr
(2); R = Et, R1= Me (3)] with 1D and 3D Coordination Polymeric Motifs
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5930
_journal_page_last               5935
_journal_paper_doi               10.1021/ic8002433
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C60 H105 O24 P4 S4 Sn4'
_chemical_formula_weight         1937.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.981(1)
_cell_angle_beta                 107.287(1)
_cell_angle_gamma                109.017(1)
_cell_formula_units_Z            2
_cell_length_a                   13.0210(1)
_cell_length_b                   18.8670(2)
_cell_length_c                   19.7880(2)
_cell_measurement_reflns_used    43430
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     4034.08(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1033
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70599
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1962
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.218
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       0.00255(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         70609
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0765
_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)+(0.0579P)²+37.4082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.1954
_reflns_number_gt                49698
_reflns_number_total             70609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8002433-file007_1.cif
_cod_data_source_block           h07kcm16
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        4034.08(7)
_cod_database_code               4305289
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.56285(3) 1.11239(2) 0.945450(19) 0.02952(9) Uani 1 1 d . . .
Sn2 Sn 0.60899(3) 1.13729(2) 0.614782(19) 0.03394(10) Uani 1 1 d . . .
Sn3 Sn 0.84661(3) 1.35871(2) 0.885292(19) 0.03617(10) Uani 1 1 d . . .
Sn4 Sn 0.48976(3) 1.38377(2) 0.549739(19) 0.03182(10) Uani 1 1 d . . .
S1 S 0.65315(12) 1.32017(8) 1.08634(8) 0.0381(3) Uani 1 1 d . . .
S2 S 0.72948(11) 1.14717(7) 0.82077(7) 0.0288(3) Uani 1 1 d . . .
S3 S 0.74671(10) 1.35301(7) 0.67527(7) 0.0272(3) Uani 1 1 d . . .
S4 S 0.23520(13) 1.17986(9) 0.41560(8) 0.0447(4) Uani 1 1 d . . .
P1 P 0.50407(11) 0.91011(8) 0.90151(7) 0.0310(3) Uani 1 1 d . . .
P2 P 0.51187(13) 1.06981(8) 0.41950(7) 0.0368(3) Uani 1 1 d . . .
P3 P 1.02305(15) 1.43572(8) 1.07877(8) 0.0436(4) Uani 1 1 d . . .
P4 P 0.31868(11) 1.41480(9) 0.40414(8) 0.0334(3) Uani 1 1 d . . .
O1 O 0.4886(3) 0.98361(19) 0.89425(19) 0.0346(8) Uani 1 1 d . . .
O2 O 0.5148(3) 0.9026(2) 0.97745(18) 0.0340(8) Uani 1 1 d . . .
O3 O 0.3961(3) 0.8357(2) 0.83191(19) 0.0418(9) Uani 1 1 d . . .
H3 H 0.4004 0.7925 0.8333 0.050 Uiso 1 1 calc R . .
O4 O 0.6137(4) 1.2538(2) 1.0137(2) 0.0488(10) Uani 1 1 d . . .
O5 O 0.7401(4) 1.3963(2) 1.0943(2) 0.0575(11) Uani 1 1 d . . .
O6 O 0.6902(3) 1.2999(2) 1.1526(2) 0.0549(11) Uani 1 1 d . . .
O7 O 0.5329(3) 1.1217(2) 0.49902(18) 0.0394(9) Uani 1 1 d . . .
O8 O 0.5008(3) 0.9852(2) 0.4098(2) 0.0476(10) Uani 1 1 d . . .
O9 O 0.3995(3) 1.0660(2) 0.3591(2) 0.0498(10) Uani 1 1 d . . .
H9 H 0.3632 1.0850 0.3817 0.060 Uiso 1 1 calc R . .
O10 O 0.6965(4) 1.1635(2) 0.7516(2) 0.0501(10) Uani 1 1 d . . .
O11 O 0.8098(3) 1.2232(2) 0.88827(19) 0.0425(9) Uani 1 1 d . . .
O12 O 0.6272(3) 1.0975(2) 0.8299(2) 0.0428(9) Uani 1 1 d . . .
O13 O 0.9221(4) 1.3799(2) 1.00189(19) 0.0493(10) Uani 1 1 d . . .
O14 O 0.9719(3) 1.4510(2) 1.1402(2) 0.0504(10) Uani 1 1 d . . .
H14 H 0.8971 1.4322 1.1181 0.061 Uiso 1 1 calc R . .
O15 O 1.1022(4) 1.51626(19) 1.08176(19) 0.0471(10) Uani 1 1 d . . .
O16 O 0.7658(3) 1.3668(2) 0.7537(2) 0.0487(10) Uani 1 1 d . C .
O17 O 0.7244(4) 1.2713(2) 0.6322(3) 0.0708(15) Uani 1 1 d . C .
O18 O 0.6568(4) 1.3760(4) 0.6399(3) 0.0807(16) Uani 1 1 d . C .
O19 O 0.3633(3) 1.4129(2) 0.48317(19) 0.0364(8) Uani 1 1 d . C .
O20 O 0.3190(3) 1.3434(2) 0.3428(2) 0.0438(9) Uani 1 1 d . C .
H20 H 0.2798 1.2989 0.3441 0.053 Uiso 1 1 calc R . .
O21 O 0.3908(3) 1.4906(2) 0.3976(2) 0.0462(10) Uani 1 1 d . . .
O23 O 0.3269(4) 1.2460(2) 0.4882(2) 0.0619(12) Uani 1 1 d . C .
O24 O 0.2490(4) 1.1051(2) 0.4018(2) 0.0573(11) Uani 1 1 d . C .
O25 O 0.2218(4) 1.2037(3) 0.3503(2) 0.0557(11) Uani 1 1 d . C .
C1 C 0.7414(5) 1.1355(4) 1.0061(3) 0.0439(14) Uani 1 1 d . . .
H1A H 0.7596 1.0962 0.9735 0.053 Uiso 1 1 calc R . .
H1B H 0.7940 1.1907 1.0128 0.053 Uiso 1 1 calc R . .
C2 C 0.7739(5) 1.1310(4) 1.0831(3) 0.0471(15) Uani 1 1 d . . .
H2A H 0.7215 1.0762 1.0773 0.057 Uiso 1 1 calc R . .
H2B H 0.7589 1.1715 1.1169 0.057 Uiso 1 1 calc R . .
C3 C 0.9052(5) 1.1470(5) 1.1218(3) 0.0582(18) Uani 1 1 d . . .
H3A H 0.9209 1.1068 1.0882 0.070 Uiso 1 1 calc R . .
H3B H 0.9582 1.2021 1.1287 0.070 Uiso 1 1 calc R . .
C4 C 0.9328(5) 1.1406(4) 1.1995(3) 0.0608(18) Uani 1 1 d . . .
H4A H 0.9093 1.1762 1.2308 0.091 Uiso 1 1 calc R . .
H4B H 1.0187 1.1574 1.2259 0.091 Uiso 1 1 calc R . .
H4C H 0.8883 1.0841 1.1921 0.091 Uiso 1 1 calc R . .
C5 C 0.4250(4) 1.1177(3) 0.8608(3) 0.0326(11) Uani 1 1 d . . .
H5A H 0.4556 1.1720 0.8584 0.039 Uiso 1 1 calc R . .
H5B H 0.4036 1.0764 0.8101 0.039 Uiso 1 1 calc R . .
C6 C 0.3119(5) 1.1031(4) 0.8752(3) 0.0451(14) Uani 1 1 d . . .
H6A H 0.2862 1.0518 0.8835 0.054 Uiso 1 1 calc R . .
H6B H 0.3307 1.1481 0.9227 0.054 Uiso 1 1 calc R . .
C7 C 0.2098(6) 1.0975(5) 0.8088(4) 0.072(2) Uani 1 1 d . . .
H7A H 0.1899 1.0518 0.7614 0.086 Uiso 1 1 calc R . .
H7B H 0.2355 1.1485 0.7999 0.086 Uiso 1 1 calc R . .
C8 C 0.0981(6) 1.0840(7) 0.8249(5) 0.105(3) Uani 1 1 d . . .
H8A H 0.0749 1.0351 0.8363 0.157 Uiso 1 1 calc R . .
H8B H 0.0325 1.0769 0.7795 0.157 Uiso 1 1 calc R . .
H8C H 0.1157 1.1314 0.8691 0.157 Uiso 1 1 calc R . .
C9 C 0.6353(4) 0.9103(3) 0.8899(3) 0.0293(11) Uani 1 1 d . . .
C10 C 0.6332(5) 0.8923(3) 0.8160(3) 0.0399(13) Uani 1 1 d . . .
H10 H 0.5634 0.8802 0.7732 0.048 Uiso 1 1 calc R . .
C11 C 0.7349(6) 0.8926(4) 0.8064(4) 0.0499(15) Uani 1 1 d . . .
H11 H 0.7346 0.8810 0.7566 0.060 Uiso 1 1 calc R . .
C12 C 0.8360(6) 0.9095(4) 0.8680(4) 0.0507(16) Uani 1 1 d . . .
H12 H 0.9043 0.9084 0.8605 0.061 Uiso 1 1 calc R . .
C13 C 0.8383(5) 0.9282(4) 0.9409(4) 0.0482(15) Uani 1 1 d . . .
H13 H 0.9091 0.9416 0.9836 0.058 Uiso 1 1 calc R . .
C14 C 0.7370(5) 0.9273(3) 0.9520(3) 0.0386(13) Uani 1 1 d . . .
C15 C 0.5260(7) 1.3345(6) 1.0834(5) 0.096(3) Uani 1 1 d . . .
H15A H 0.5482 1.3822 1.1288 0.144 Uiso 1 1 calc R . .
H15B H 0.4670 1.2861 1.0830 0.144 Uiso 1 1 calc R . .
H15C H 0.4916 1.3431 1.0367 0.144 Uiso 1 1 calc R . .
C16 C 0.4932(5) 1.1829(3) 0.6442(3) 0.0447(14) Uani 1 1 d . . .
H16A H 0.5431 1.2325 0.6924 0.054 Uiso 1 1 calc R . .
H16B H 0.4592 1.2007 0.6036 0.054 Uiso 1 1 calc R . .
C17 C 0.3898(6) 1.1295(5) 0.6557(5) 0.078(2) Uani 1 1 d . . .
C18 C 0.2814(7) 1.0814(5) 0.5854(5) 0.098(3) Uani 1 1 d . . .
H18A H 0.2996 1.0477 0.5475 0.118 Uiso 1 1 calc R . .
H18B H 0.2598 1.1195 0.5645 0.118 Uiso 1 1 calc R . .
C19 C 0.1719(6) 1.0252(5) 0.5903(5) 0.095(3) Uani 1 1 d . . .
H19A H 0.1931 0.9903 0.6153 0.143 Uiso 1 1 calc R . .
H19B H 0.1084 0.9912 0.5384 0.143 Uiso 1 1 calc R . .
H19C H 0.1438 1.0580 0.6205 0.143 Uiso 1 1 calc R . .
C20 C 0.7515(5) 1.1111(3) 0.6101(3) 0.0494(15) Uani 1 1 d . . .
H20A H 0.7550 1.0733 0.6363 0.059 Uiso 1 1 calc R . .
H20B H 0.7290 1.0801 0.5552 0.059 Uiso 1 1 calc R . .
C21 C 0.8761(5) 1.1757(4) 0.6414(3) 0.0555(16) Uani 1 1 d . . .
H21A H 0.9036 1.2045 0.6975 0.067 Uiso 1 1 calc R . .
H21B H 0.8745 1.2160 0.6179 0.067 Uiso 1 1 calc R . .
C22 C 0.9677(6) 1.1467(5) 0.6285(5) 0.083(2) Uani 1 1 d . . .
H22A H 0.9759 1.1111 0.6567 0.099 Uiso 1 1 calc R . .
H22B H 0.9364 1.1130 0.5730 0.099 Uiso 1 1 calc R . .
C23 C 1.0887(7) 1.2128(6) 0.6530(6) 0.114(3) Uani 1 1 d . . .
H23A H 1.0806 1.2544 0.6337 0.171 Uiso 1 1 calc R . .
H23B H 1.1355 1.1898 0.6321 0.171 Uiso 1 1 calc R . .
H23C H 1.1294 1.2375 0.7093 0.171 Uiso 1 1 calc R . .
C24 C 0.6332(5) 1.1171(3) 0.3969(3) 0.0351(12) Uani 1 1 d . . .
C25 C 0.6273(5) 1.0821(3) 0.3235(3) 0.0355(12) Uani 1 1 d . . .
H25 H 0.5590 1.0341 0.2854 0.043 Uiso 1 1 calc R . .
C26 C 0.7218(5) 1.1184(3) 0.3075(3) 0.0448(14) Uani 1 1 d . . .
H26 H 0.7167 1.0960 0.2570 0.054 Uiso 1 1 calc R . .
C27 C 0.8225(5) 1.1852(4) 0.3614(4) 0.0494(15) Uani 1 1 d . . .
H27 H 0.8878 1.2080 0.3492 0.059 Uiso 1 1 calc R . .
C28 C 0.8293(5) 1.2199(4) 0.4345(3) 0.0498(15) Uani 1 1 d . . .
H28 H 0.8985 1.2675 0.4722 0.060 Uiso 1 1 calc R . .
C29 C 0.7354(5) 1.1852(3) 0.4520(3) 0.0449(14) Uani 1 1 d . . .
H29 H 0.7410 1.2081 0.5025 0.054 Uiso 1 1 calc R . .
C30 C 0.8124(5) 1.0920(3) 0.8119(3) 0.0451(14) Uani 1 1 d . . .
H30A H 0.7636 1.0410 0.7661 0.068 Uiso 1 1 calc R . .
H30B H 0.8363 1.0796 0.8577 0.068 Uiso 1 1 calc R . .
H30C H 0.8838 1.1243 0.8071 0.068 Uiso 1 1 calc R . .
C31 C 0.9789(5) 1.3485(4) 0.8508(4) 0.0579(17) Uani 1 1 d D . .
H31A H 0.9406 1.2991 0.8026 0.070 Uiso 1 1 calc R A 1
H31B H 1.0125 1.3960 0.8382 0.070 Uiso 1 1 calc R A 1
C32 C 1.0826(10) 1.3435(10) 0.9078(6) 0.077(4) Uiso 0.50 1 d PD B 1
H32A H 1.0514 1.2984 0.9238 0.092 Uiso 0.50 1 calc PR B 1
H32B H 1.1285 1.3950 0.9543 0.092 Uiso 0.50 1 calc PR B 1
C33 C 1.1646(15) 1.3288(12) 0.8692(10) 0.099(6) Uiso 0.50 1 d PD B 1
H33A H 1.1130 1.2850 0.8172 0.119 Uiso 0.50 1 calc PR B 1
H33B H 1.2047 1.3790 0.8620 0.119 Uiso 0.50 1 calc PR B 1
C34 C 1.262(2) 1.306(2) 0.9091(17) 0.182(13) Uiso 0.50 1 d PD B 1
H34A H 1.3102 1.3025 0.8800 0.273 Uiso 0.50 1 calc PR B 1
H34B H 1.2238 1.2526 0.9113 0.273 Uiso 0.50 1 calc PR B 1
H34C H 1.3126 1.3471 0.9614 0.273 Uiso 0.50 1 calc PR B 1
C35 C 0.6694(5) 1.3246(3) 0.8708(3) 0.0402(13) Uani 1 1 d D . .
H35A H 0.6146 1.2821 0.8185 0.048 Uiso 1 1 calc R B 1
H35B H 0.6557 1.3020 0.9089 0.048 Uiso 1 1 calc R B 1
C36 C 0.6454(8) 1.4004(5) 0.8819(7) 0.059(3) Uiso 0.60 1 d PD B 1
H36A H 0.6642 1.4256 0.8463 0.071 Uiso 0.60 1 calc PR B 1
H36B H 0.6949 1.4413 0.9354 0.071 Uiso 0.60 1 calc PR B 1
C37 C 0.5117(8) 1.3699(6) 0.8641(7) 0.070(3) Uiso 0.60 1 d PD B 1
H37A H 0.4910 1.3387 0.8951 0.084 Uiso 0.60 1 calc PR B 1
H37B H 0.4622 1.3343 0.8089 0.084 Uiso 0.60 1 calc PR B 1
C38 C 0.4904(15) 1.4469(8) 0.8851(9) 0.102(5) Uiso 0.60 1 d PD B 1
H38A H 0.4060 1.4309 0.8749 0.153 Uiso 0.60 1 calc PR B 1
H38B H 0.5113 1.4771 0.8539 0.153 Uiso 0.60 1 calc PR B 1
H38C H 0.5403 1.4815 0.9398 0.153 Uiso 0.60 1 calc PR B 1
C39 C 1.1146(6) 1.3867(3) 1.1059(3) 0.0471(15) Uani 1 1 d . . .
C40 C 1.0800(7) 1.3063(4) 1.0602(4) 0.070(2) Uani 1 1 d . . .
H40 H 1.0080 1.2774 1.0144 0.084 Uiso 1 1 calc R . .
C41 C 1.1527(7) 1.2688(4) 1.0824(4) 0.072(2) Uani 1 1 d . . .
H41 H 1.1267 1.2128 1.0527 0.086 Uiso 1 1 calc R . .
C42 C 1.2604(5) 1.3095(4) 1.1456(4) 0.0535(16) Uani 1 1 d . . .
H42 H 1.3114 1.2840 1.1577 0.064 Uiso 1 1 calc R . .
C43 C 1.2915(6) 1.3878(4) 1.1904(4) 0.0512(15) Uani 1 1 d . . .
H43 H 1.3632 1.4162 1.2363 0.061 Uiso 1 1 calc R . .
C44 C 1.2217(5) 1.4270(3) 1.1710(3) 0.0418(13) Uani 1 1 d . . .
H44 H 1.2473 1.4823 1.2026 0.050 Uiso 1 1 calc R . .
C45 C 0.8791(5) 1.4164(3) 0.6751(3) 0.0465(15) Uani 1 1 d . C .
H45A H 0.9005 1.4734 0.7047 0.070 Uiso 1 1 calc R . .
H45B H 0.8675 1.4087 0.6220 0.070 Uiso 1 1 calc R . .
H45C H 0.9435 1.4026 0.6986 0.070 Uiso 1 1 calc R . .
C46 C 0.5402(7) 1.3243(5) 0.4666(5) 0.039(2) Uiso 0.65 1 d PD C 1
H46A H 0.5707 1.2872 0.4836 0.047 Uiso 0.65 1 calc PR C 1
H46B H 0.4698 1.2913 0.4165 0.047 Uiso 0.65 1 calc PR C 1
C47 C 0.6377(7) 1.3886(5) 0.4576(5) 0.048(2) Uiso 0.65 1 d PD C 1
H47A H 0.7109 1.4168 0.5064 0.057 Uiso 0.65 1 calc PR C 1
H47B H 0.6106 1.4298 0.4480 0.057 Uiso 0.65 1 calc PR C 1
C48 C 0.6679(9) 1.3518(7) 0.3915(5) 0.065(3) Uiso 0.65 1 d PD C 1
H48A H 0.7411 1.3938 0.3951 0.078 Uiso 0.65 1 calc PR C 1
H48B H 0.6858 1.3062 0.3981 0.078 Uiso 0.65 1 calc PR C 1
C49 C 0.5680(13) 1.3201(10) 0.3111(7) 0.073(5) Uiso 0.65 1 d PD C 1
H49A H 0.5931 1.2970 0.2721 0.110 Uiso 0.65 1 calc PR C 1
H49B H 0.5518 1.3652 0.3032 0.110 Uiso 0.65 1 calc PR C 1
H49C H 0.4954 1.2779 0.3067 0.110 Uiso 0.65 1 calc PR C 1
C50 C 0.4350(5) 1.3881(3) 0.6400(3) 0.0414(13) Uani 1 1 d . C .
H50A H 0.4102 1.3338 0.6427 0.050 Uiso 1 1 calc R . .
H50B H 0.5041 1.4276 0.6892 0.050 Uiso 1 1 calc R . .
C51 C 0.3311(6) 1.4125(5) 0.6316(4) 0.0621(19) Uani 1 1 d . . .
H51A H 0.3477 1.4595 0.6162 0.075 Uiso 1 1 calc R C .
H51B H 0.2570 1.3666 0.5895 0.075 Uiso 1 1 calc R . .
C52 C 0.3099(7) 1.4346(5) 0.7025(5) 0.082(2) Uani 1 1 d . C .
H52A H 0.3816 1.4827 0.7442 0.098 Uiso 1 1 calc R . .
H52B H 0.2956 1.3887 0.7195 0.098 Uiso 1 1 calc R . .
C53 C 0.2010(8) 1.4540(6) 0.6872(6) 0.110(3) Uani 1 1 d . . .
H53A H 0.2136 1.4978 0.6682 0.166 Uiso 1 1 calc R C .
H53B H 0.1913 1.4715 0.7351 0.166 Uiso 1 1 calc R . .
H53C H 0.1290 1.4052 0.6485 0.166 Uiso 1 1 calc R . .
C54 C 0.1674(4) 1.3997(3) 0.3778(3) 0.0334(12) Uani 1 1 d . C .
C55 C 0.1230(5) 1.4174(3) 0.4329(3) 0.0445(14) Uani 1 1 d . . .
H55 H 0.1730 1.4364 0.4860 0.053 Uiso 1 1 calc R C .
C56 C 0.0057(5) 1.4072(4) 0.4102(4) 0.0522(16) Uani 1 1 d . C .
H56 H -0.0246 1.4193 0.4477 0.063 Uiso 1 1 calc R . .
C57 C -0.0677(5) 1.3790(4) 0.3322(4) 0.0520(16) Uani 1 1 d . . .
H57 H -0.1476 1.3729 0.3170 0.062 Uiso 1 1 calc R C .
C58 C -0.0263(5) 1.3603(4) 0.2775(4) 0.0503(16) Uani 1 1 d . C .
H58 H -0.0773 1.3399 0.2245 0.060 Uiso 1 1 calc R . .
C59 C 0.0917(5) 1.3714(3) 0.3005(3) 0.0426(14) Uani 1 1 d . . .
H59 H 0.1212 1.3593 0.2626 0.051 Uiso 1 1 calc R C .
C60 C 0.0998(6) 1.1584(5) 0.4248(4) 0.082(2) Uani 1 1 d . C .
H60A H 0.0339 1.1163 0.3763 0.122 Uiso 1 1 calc R . .
H60B H 0.0879 1.2080 0.4370 0.122 Uiso 1 1 calc R . .
H60C H 0.1020 1.1388 0.4662 0.122 Uiso 1 1 calc R . .
C32A C 1.1085(11) 1.4049(10) 0.9096(8) 0.070(4) Uiso 0.50 1 d PD B 2
H32C H 1.1210 1.4619 0.9192 0.084 Uiso 0.50 1 calc PR B 2
H32D H 1.1176 1.3980 0.9586 0.084 Uiso 0.50 1 calc PR B 2
C33A C 1.2092(12) 1.3941(10) 0.8896(9) 0.072(4) Uiso 0.50 1 d PD B 2
H33C H 1.2747 1.4479 0.9041 0.087 Uiso 0.50 1 calc PR B 2
H33D H 1.1786 1.3626 0.8337 0.087 Uiso 0.50 1 calc PR B 2
C34A C 1.254(3) 1.3476(17) 0.9358(15) 0.165(11) Uiso 0.50 1 d PD B 2
H34D H 1.3180 1.3382 0.9240 0.247 Uiso 0.50 1 calc PR B 2
H34E H 1.1882 1.2951 0.9217 0.247 Uiso 0.50 1 calc PR B 2
H34F H 1.2857 1.3799 0.9910 0.247 Uiso 0.50 1 calc PR B 2
C36A C 0.5931(10) 1.3699(7) 0.8511(6) 0.026(3) Uiso 0.40 1 d PD B 2
H36C H 0.5079 1.3301 0.8215 0.032 Uiso 0.40 1 calc PR B 2
H36D H 0.6174 1.3976 0.8183 0.032 Uiso 0.40 1 calc PR B 2
C37A C 0.6077(12) 1.4334(7) 0.9245(6) 0.045(3) Uiso 0.40 1 d PD B 2
H37C H 0.5702 1.4042 0.9521 0.054 Uiso 0.40 1 calc PR B 2
H37D H 0.6941 1.4656 0.9585 0.054 Uiso 0.40 1 calc PR B 2
C38A C 0.5539(16) 1.4929(10) 0.9116(11) 0.067(5) Uiso 0.40 1 d PD B 2
H38D H 0.5650 1.5295 0.9612 0.100 Uiso 0.40 1 calc PR B 2
H38E H 0.4683 1.4620 0.8779 0.100 Uiso 0.40 1 calc PR B 2
H38F H 0.5940 1.5251 0.8875 0.100 Uiso 0.40 1 calc PR B 2
C46A C 0.5811(12) 1.3799(7) 0.4761(7) 0.029(3) Uiso 0.35 1 d PD C 2
H46C H 0.5619 1.4111 0.4450 0.034 Uiso 0.35 1 calc PR C 2
H46D H 0.6680 1.4093 0.5093 0.034 Uiso 0.35 1 calc PR C 2
C47A C 0.5568(12) 1.2964(7) 0.4203(7) 0.037(4) Uiso 0.35 1 d PD C 2
H47C H 0.4696 1.2642 0.3888 0.045 Uiso 0.35 1 calc PR C 2
H47D H 0.5841 1.2663 0.4503 0.045 Uiso 0.35 1 calc PR C 2
C48A C 0.6211(12) 1.3050(9) 0.3668(8) 0.032(3) Uiso 0.35 1 d PD C 2
H48C H 0.7067 1.3429 0.3988 0.038 Uiso 0.35 1 calc PR C 2
H48D H 0.6163 1.2512 0.3397 0.038 Uiso 0.35 1 calc PR C 2
C49A C 0.5702(19) 1.3365(13) 0.3065(10) 0.039(6) Uiso 0.35 1 d PD C 2
H49D H 0.6175 1.3423 0.2762 0.058 Uiso 0.35 1 calc PR C 2
H49E H 0.5737 1.3896 0.3326 0.058 Uiso 0.35 1 calc PR C 2
H49F H 0.4869 1.2976 0.2723 0.058 Uiso 0.35 1 calc PR 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'
S S 0.1246 0.1234 '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'
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
O2 Sn1 C1 103.95(17) 2_677 . ?
O2 Sn1 C5 99.82(17) 2_677 . ?
C1 Sn1 C5 154.1(2) . . ?
O2 Sn1 O1 86.81(13) 2_677 . ?
C1 Sn1 O1 98.17(19) . . ?
C5 Sn1 O1 93.19(17) . . ?
O2 Sn1 O4 81.72(13) 2_677 . ?
C1 Sn1 O4 89.33(19) . . ?
C5 Sn1 O4 84.06(17) . . ?
O1 Sn1 O4 167.55(13) . . ?
C20 Sn2 O7 96.9(2) . . ?
C20 Sn2 C16 167.2(2) . . ?
O7 Sn2 C16 93.34(19) . . ?
C20 Sn2 O8 92.42(19) . 2_676 ?
O7 Sn2 O8 92.54(14) . 2_676 ?
C16 Sn2 O8 94.72(18) . 2_676 ?
C20 Sn2 O17 87.9(2) . . ?
O7 Sn2 O17 83.21(16) . . ?
C16 Sn2 O17 85.74(18) . . ?
O8 Sn2 O17 175.75(16) 2_676 . ?
C20 Sn2 O10 85.51(19) . . ?
O7 Sn2 O10 176.41(13) . . ?
C16 Sn2 O10 83.93(18) . . ?
O8 Sn2 O10 90.03(14) 2_676 . ?
O17 Sn2 O10 94.22(16) . . ?
C31 Sn3 O15 100.4(2) . 2_787 ?
C31 Sn3 O13 102.2(2) . . ?
O15 Sn3 O13 88.20(14) 2_787 . ?
C31 Sn3 C35 153.6(2) . . ?
O15 Sn3 C35 97.16(18) 2_787 . ?
O13 Sn3 C35 97.93(18) . . ?
C31 Sn3 O11 84.9(2) . . ?
O15 Sn3 O11 162.87(12) 2_787 . ?
O13 Sn3 O11 74.73(13) . . ?
C35 Sn3 O11 84.05(16) . . ?
O19 Sn4 C50 97.70(18) . . ?
O19 Sn4 O21 88.19(14) . 2_686 ?
C50 Sn4 O21 93.45(19) . 2_686 ?
O19 Sn4 C46 102.2(3) . . ?
C50 Sn4 C46 150.7(3) . . ?
O21 Sn4 C46 108.3(2) 2_686 . ?
O19 Sn4 C46A 95.1(4) . . ?
C50 Sn4 C46A 166.8(4) . . ?
O21 Sn4 C46A 83.7(3) 2_686 . ?
C46 Sn4 C46A 25.6(3) . . ?
O19 Sn4 O23 84.26(14) . . ?
C50 Sn4 O23 82.49(19) . . ?
O21 Sn4 O23 170.85(15) 2_686 . ?
C46 Sn4 O23 78.4(2) . . ?
C46A Sn4 O23 102.0(3) . . ?
O19 Sn4 O18 169.86(17) . . ?
C50 Sn4 O18 81.22(19) . . ?
O21 Sn4 O18 81.83(17) 2_686 . ?
C46 Sn4 O18 82.8(3) . . ?
C46A Sn4 O18 85.6(4) . . ?
O23 Sn4 O18 105.52(17) . . ?
O5 S1 O6 113.0(2) . . ?
O5 S1 O4 112.7(2) . . ?
O6 S1 O4 113.3(2) . . ?
O5 S1 C15 106.3(4) . . ?
O6 S1 C15 105.3(4) . . ?
O4 S1 C15 105.2(3) . . ?
O12 S2 O10 113.2(2) . . ?
O12 S2 O11 112.9(2) . . ?
O10 S2 O11 110.5(2) . . ?
O12 S2 C30 106.9(3) . . ?
O10 S2 C30 106.9(3) . . ?
O11 S2 C30 105.9(3) . . ?
O18 S3 O16 111.0(3) . . ?
O18 S3 O17 113.5(3) . . ?
O16 S3 O17 112.0(3) . . ?
O18 S3 C45 106.5(3) . . ?
O16 S3 C45 108.1(3) . . ?
O17 S3 C45 105.3(3) . . ?
O24 S4 O25 112.5(3) . . ?
O24 S4 O23 113.2(3) . . ?
O25 S4 O23 112.8(3) . . ?
O24 S4 C60 105.9(4) . . ?
O25 S4 C60 105.9(3) . . ?
O23 S4 C60 105.8(3) . . ?
O1 P1 O2 115.01(19) . . ?
O1 P1 O3 105.6(2) . . ?
O2 P1 O3 112.2(2) . . ?
O1 P1 C9 110.4(2) . . ?
O2 P1 C9 107.0(2) . . ?
O3 P1 C9 106.4(2) . . ?
O8 P2 O7 114.2(2) . . ?
O8 P2 O9 110.9(2) . . ?
O7 P2 O9 109.0(2) . . ?
O8 P2 C24 106.6(2) . . ?
O7 P2 C24 110.2(2) . . ?
O9 P2 C24 105.5(2) . . ?
O13 P3 O15 114.6(2) . . ?
O13 P3 O14 109.2(2) . . ?
O15 P3 O14 109.5(2) . . ?
O13 P3 C39 109.0(2) . . ?
O15 P3 C39 107.5(3) . . ?
O14 P3 C39 106.7(2) . . ?
O21 P4 O19 115.1(2) . . ?
O21 P4 O20 105.2(2) . . ?
O19 P4 O20 111.1(2) . . ?
O21 P4 C54 110.4(2) . . ?
O19 P4 C54 107.3(2) . . ?
O20 P4 C54 107.5(2) . . ?
P1 O1 Sn1 144.3(2) . . ?
P1 O2 Sn1 148.7(2) . 2_677 ?
S1 O4 Sn1 148.3(2) . . ?
P2 O7 Sn2 141.0(2) . . ?
P2 O8 Sn2 148.4(3) . 2_676 ?
S2 O10 Sn2 159.3(2) . . ?
S2 O11 Sn3 123.0(2) . . ?
P3 O13 Sn3 145.8(2) . . ?
P3 O15 Sn3 148.6(3) . 2_787 ?
S3 O17 Sn2 138.4(2) . . ?
S3 O18 Sn4 164.8(4) . . ?
P4 O19 Sn4 139.0(2) . . ?
P4 O21 Sn4 149.6(2) . 2_686 ?
S4 O23 Sn4 146.0(3) . . ?
C2 C1 Sn1 117.1(4) . . ?
C1 C2 C3 113.1(5) . . ?
C4 C3 C2 110.8(5) . . ?
C6 C5 Sn1 114.0(3) . . ?
C7 C6 C5 112.5(5) . . ?
C6 C7 C8 111.6(6) . . ?
C14 C9 C10 120.2(4) . . ?
C14 C9 P1 121.3(4) . . ?
C10 C9 P1 118.5(4) . . ?
C11 C10 C9 119.0(5) . . ?
C12 C11 C10 120.8(5) . . ?
C11 C12 C13 120.0(5) . . ?
C12 C13 C14 120.3(6) . . ?
C9 C14 C13 119.6(5) . . ?
C17 C16 Sn2 120.2(5) . . ?
C18 C17 C16 113.2(6) . . ?
C17 C18 C19 117.6(7) . . ?
C21 C20 Sn2 122.7(4) . . ?
C20 C21 C22 116.0(5) . . ?
C23 C22 C21 115.2(7) . . ?
C29 C24 C25 119.4(5) . . ?
C29 C24 P2 121.0(4) . . ?
C25 C24 P2 119.5(4) . . ?
C26 C25 C24 118.8(5) . . ?
C27 C26 C25 122.1(5) . . ?
C26 C27 C28 119.4(5) . . ?
C29 C28 C27 119.8(5) . . ?
C28 C29 C24 120.5(5) . . ?
C32 C31 C32A 41.4(8) . . ?
C32 C31 Sn3 117.1(6) . . ?
C32A C31 Sn3 116.2(5) . . ?
C31 C32 C33 109.1(10) . . ?
C34 C33 C32 118.8(17) . . ?
C36 C35 C36A 26.1(5) . . ?
C36 C35 Sn3 108.4(4) . . ?
C36A C35 Sn3 127.0(6) . . ?
C35 C36 C37 105.7(6) . . ?
C36 C37 C38 106.0(9) . . ?
C44 C39 C40 118.6(6) . . ?
C44 C39 P3 121.8(4) . . ?
C40 C39 P3 119.6(5) . . ?
C39 C40 C41 118.8(6) . . ?
C42 C41 C40 122.5(6) . . ?
C43 C42 C41 117.5(6) . . ?
C42 C43 C44 121.8(6) . . ?
C43 C44 C39 120.6(5) . . ?
C47 C46 Sn4 109.3(5) . . ?
C46 C47 C48 112.8(7) . . ?
C49 C48 C47 114.0(10) . . ?
C51 C50 Sn4 114.0(4) . . ?
C52 C51 C50 114.7(6) . . ?
C51 C52 C53 110.7(7) . . ?
C59 C54 C55 118.7(5) . . ?
C59 C54 P4 119.5(4) . . ?
C55 C54 P4 121.8(4) . . ?
C56 C55 C54 120.0(5) . . ?
C55 C56 C57 119.9(6) . . ?
C58 C57 C56 120.8(5) . . ?
C57 C58 C59 119.2(6) . . ?
C54 C59 C58 121.4(5) . . ?
C33A C32A C31 118.0(11) . . ?
C32A C33A C34A 106.5(16) . . ?
C35 C36A C37A 111.1(7) . . ?
C38A C37A C36A 115.4(10) . . ?
C47A C46A Sn4 118.9(9) . . ?
C46A C47A C48A 111.9(11) . . ?
C49A C48A C47A 114.4(13) . . ?
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 O2 2.093(3) 2_677 ?
Sn1 C1 2.109(5) . ?
Sn1 C5 2.110(5) . ?
Sn1 O1 2.116(3) . ?
Sn1 O4 2.416(4) . ?
Sn2 C20 2.091(6) . ?
Sn2 O7 2.105(3) . ?
Sn2 C16 2.112(6) . ?
Sn2 O8 2.116(3) 2_676 ?
Sn2 O17 2.352(4) . ?
Sn2 O10 2.445(4) . ?
Sn3 C31 2.078(6) . ?
Sn3 O15 2.087(3) 2_787 ?
Sn3 O13 2.090(3) . ?
Sn3 C35 2.088(5) . ?
Sn3 O11 2.463(3) . ?
Sn4 O19 2.103(3) . ?
Sn4 C50 2.103(5) . ?
Sn4 O21 2.117(4) 2_686 ?
Sn4 C46 2.136(8) . ?
Sn4 C46A 2.139(13) . ?
Sn4 O23 2.443(4) . ?
Sn4 O18 2.443(4) . ?
S1 O5 1.445(4) . ?
S1 O6 1.450(4) . ?
S1 O4 1.453(4) . ?
S1 C15 1.749(6) . ?
S2 O12 1.450(4) . ?
S2 O10 1.451(4) . ?
S2 O11 1.462(3) . ?
S2 C30 1.741(5) . ?
S3 O18 1.432(4) . ?
S3 O16 1.434(4) . ?
S3 O17 1.438(4) . ?
S3 C45 1.751(5) . ?
S4 O24 1.446(4) . ?
S4 O25 1.457(4) . ?
S4 O23 1.460(4) . ?
S4 C60 1.751(7) . ?
P1 O1 1.501(4) . ?
P1 O2 1.516(4) . ?
P1 O3 1.552(4) . ?
P1 C9 1.789(5) . ?
P2 O8 1.509(4) . ?
P2 O7 1.511(3) . ?
P2 O9 1.557(4) . ?
P2 C24 1.788(5) . ?
P3 O13 1.494(4) . ?
P3 O15 1.507(4) . ?
P3 O14 1.560(4) . ?
P3 C39 1.778(6) . ?
P4 O21 1.495(4) . ?
P4 O19 1.512(4) . ?
P4 O20 1.564(4) . ?
P4 C54 1.784(5) . ?
O2 Sn1 2.093(3) 2_677 ?
O8 Sn2 2.116(3) 2_676 ?
O15 Sn3 2.087(3) 2_787 ?
O21 Sn4 2.117(4) 2_686 ?
C1 C2 1.489(8) . ?
C2 C3 1.539(7) . ?
C3 C4 1.519(9) . ?
C5 C6 1.534(7) . ?
C6 C7 1.518(8) . ?
C7 C8 1.535(9) . ?
C9 C14 1.386(7) . ?
C9 C10 1.403(7) . ?
C10 C11 1.393(7) . ?
C11 C12 1.376(8) . ?
C12 C13 1.382(8) . ?
C13 C14 1.395(7) . ?
C16 C17 1.516(8) . ?
C17 C18 1.448(10) . ?
C18 C19 1.522(10) . ?
C20 C21 1.491(8) . ?
C21 C22 1.525(9) . ?
C22 C23 1.492(10) . ?
C24 C29 1.382(7) . ?
C24 C25 1.399(7) . ?
C25 C26 1.370(7) . ?
C26 C27 1.358(8) . ?
C27 C28 1.387(8) . ?
C28 C29 1.375(8) . ?
C31 C32 1.529(5) . ?
C31 C32A 1.536(14) . ?
C32 C33 1.539(5) . ?
C33 C34 1.533(5) . ?
C35 C36 1.537(5) . ?
C35 C36A 1.539(5) . ?
C36 C37 1.538(5) . ?
C37 C38 1.541(5) . ?
C39 C44 1.384(8) . ?
C39 C40 1.387(8) . ?
C40 C41 1.394(9) . ?
C41 C42 1.371(9) . ?
C42 C43 1.362(8) . ?
C43 C44 1.378(8) . ?
C46 C47 1.536(5) . ?
C47 C48 1.537(5) . ?
C48 C49 1.534(5) . ?
C50 C51 1.543(8) . ?
C51 C52 1.490(9) . ?
C52 C53 1.541(11) . ?
C54 C59 1.390(7) . ?
C54 C55 1.395(7) . ?
C55 C56 1.388(8) . ?
C56 C57 1.395(9) . ?
C57 C58 1.363(8) . ?
C58 C59 1.392(8) . ?
C32A C33A 1.535(5) . ?
C33A C34A 1.544(5) . ?
C36A C37A 1.540(5) . ?
C37A C38A 1.540(5) . ?
C46A C47A 1.538(5) . ?
C47A C48A 1.542(5) . ?
C48A C49A 1.539(5) . ?
