#------------------------------------------------------------------------------
#$Date: 2019-08-13 03:22:53 +0300 (Tue, 13 Aug 2019) $
#$Revision: 217500 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/21/1552184.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_1552184
loop_
_publ_author_name
'Zhu, Yu'
'Zhang, Lei'
'Zhang, Jian'
_publ_section_title
;
 Assembly of High-Nuclearity Sn26, Sn34-Oxo Clusters: Solvent Strategy and
 Inorganic Sn Incorporation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC02503K
_journal_year                    2019
_chemical_formula_sum            'C78 H188 O52 Sn12'
_chemical_formula_weight         3382.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-08-01 deposited with the CCDC.    2019-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.285(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.8261(15)
_cell_length_b                   20.7264(8)
_cell_length_c                   19.1980(15)
_cell_measurement_reflns_used    6994
_cell_measurement_temperature    100.02(13)
_cell_measurement_theta_max      74.5530
_cell_measurement_theta_min      4.4530
_cell_volume                     6413.5(9)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100.02(13)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19839
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        62.492
_diffrn_reflns_theta_max         62.492
_diffrn_reflns_theta_min         3.474
_exptl_absorpt_coefficient_mu    18.902
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         3.068
_refine_diff_density_min         -1.533
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         9846
_refine_ls_number_restraints     340
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0997
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+400.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2143
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6878
_reflns_number_total             9846
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc02503k2.cif
_cod_data_source_block           x_sq_CCDC2
_cod_database_code               1552184
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.46579(8) 0.51961(6) 0.40973(7) 0.0431(3) Uani 1 1 d . . . . .
Sn2 Sn 0.23449(9) 0.51348(6) 0.37993(8) 0.0456(3) Uani 1 1 d . . . . .
Sn3 Sn 0.38732(9) 0.37487(6) 0.40828(8) 0.0448(3) Uani 1 1 d . . . . .
Sn4 Sn 0.57649(9) 0.37605(7) 0.36100(9) 0.0534(4) Uani 1 1 d . . . . .
Sn5 Sn 0.22377(9) 0.61516(6) 0.50937(9) 0.0504(4) Uani 1 1 d . . . . .
Sn6 Sn 0.18010(9) 0.46074(6) 0.51757(9) 0.0534(4) Uani 1 1 d . . . . .
O1 O 0.2640(7) 0.5198(6) 0.4996(7) 0.040(3) Uani 1 1 d . . . . .
O2 O 0.1302(8) 0.5557(6) 0.5131(8) 0.051(3) Uani 1 1 d . . . . .
O3 O 0.1840(9) 0.6047(6) 0.3884(7) 0.049(3) Uani 1 1 d . . . . .
O4 O 0.1264(8) 0.4748(6) 0.3918(7) 0.044(3) Uani 1 1 d . . . . .
O5 O 0.3435(8) 0.6425(6) 0.5197(8) 0.046(3) Uani 1 1 d . . . . .
O6 O 0.6976(8) 0.3996(6) 0.3728(8) 0.053(4) Uani 1 1 d . . . . .
O7 O 0.4859(7) 0.3376(6) 0.3894(8) 0.048(3) Uani 1 1 d . U . . .
O8 O 0.5677(8) 0.4688(6) 0.4016(8) 0.051(4) Uani 1 1 d . . . . .
O9 O 0.4654(7) 0.4453(5) 0.4829(6) 0.036(3) Uani 1 1 d . . . . .
O10 O 0.3869(8) 0.4485(5) 0.3339(7) 0.045(3) Uani 1 1 d . . . . .
O11 O 0.6093(9) 0.2771(7) 0.3511(9) 0.065(4) Uani 1 1 d . . . . .
O12 O 0.4829(11) 0.2339(8) 0.3062(11) 0.082(5) Uani 1 1 d . . . . .
O13 O 0.5687(15) 0.0571(9) 0.2690(11) 0.119(8) Uani 1 1 d . . . . .
H13E H 0.595208 0.038687 0.310090 0.179 Uiso 1 1 calc R U . . .
O14 O 0.668(2) 0.1478(15) 0.4324(18) 0.174(11) Uani 1 1 d . U . . .
H14E H 0.668106 0.108940 0.440332 0.262 Uiso 1 1 calc R U . . .
O15 O 0.3114(9) 0.3225(6) 0.3055(8) 0.053(4) Uani 1 1 d . . . . .
O16 O 0.3050(11) 0.3875(7) 0.2111(8) 0.070(4) Uani 1 1 d . . . . .
O17 O 0.1603(11) 0.2653(8) 0.0397(11) 0.087(5) Uani 1 1 d . . . . .
H17C H 0.148703 0.279789 -0.003463 0.130 Uiso 1 1 calc R U . . .
O18 O 0.3304(10) 0.2092(7) 0.1915(9) 0.070(4) Uani 1 1 d . . . . .
H18C H 0.324854 0.176311 0.165976 0.106 Uiso 1 1 calc R U . . .
O19 O 0.2787(7) 0.4183(5) 0.4020(8) 0.041(3) Uani 1 1 d . . . . .
O20 O 0.3516(7) 0.5543(5) 0.4097(7) 0.035(3) Uani 1 1 d . . . . .
O21 O 0.0611(8) 0.4239(6) 0.4943(9) 0.051(4) Uani 1 1 d . . . . .
O22 O 0.2084(9) 0.3720(6) 0.4840(10) 0.062(4) Uani 1 1 d . . . . .
O23 O -0.0581(9) 0.3869(6) 0.4098(10) 0.066(4) Uani 1 1 d . . . . .
C1 C 0.4681(13) 0.5949(9) 0.3348(9) 0.051(5) Uani 1 1 d D . . . .
H1A H 0.449429 0.634126 0.350102 0.061 Uiso 1 1 calc R U . . .
H1B H 0.525502 0.601668 0.344327 0.061 Uiso 1 1 calc R U . . .
C2 C 0.4193(18) 0.5873(11) 0.2507(11) 0.126(10) Uani 1 1 d D U . . .
H2A H 0.361824 0.579037 0.239774 0.151 Uiso 1 1 calc DR U . . .
H2B H 0.440002 0.550404 0.233197 0.151 Uiso 1 1 calc DR U . . .
C3 C 0.424(2) 0.6464(12) 0.2072(12) 0.113(9) Uani 1 1 d D U . . .
H3A H 0.480920 0.653190 0.214685 0.135 Uiso 1 1 calc R U . . .
H3B H 0.406563 0.684034 0.226414 0.135 Uiso 1 1 calc R U . . .
C4 C 0.369(2) 0.6374(16) 0.1226(13) 0.184(15) Uani 1 1 d D U . . .
H4A H 0.371672 0.675056 0.094704 0.276 Uiso 1 1 calc R U . . .
H4B H 0.386685 0.600381 0.103768 0.276 Uiso 1 1 calc DR U . . .
H4C H 0.312534 0.631140 0.115464 0.276 Uiso 1 1 calc R U . . .
C5 C 0.1899(14) 0.5102(11) 0.2590(10) 0.064(5) Uani 1 1 d D U . . .
H5A H 0.222815 0.478527 0.247055 0.077 Uiso 0.57(3) 1 calc R U P A 1
H5B H 0.133546 0.493835 0.238240 0.077 Uiso 0.57(3) 1 calc R U P A 1
H5C H 0.233268 0.529320 0.247902 0.077 Uiso 0.43(3) 1 calc R U P A 2
H5D H 0.188627 0.464764 0.246210 0.077 Uiso 0.43(3) 1 calc R U P A 2
C6 C 0.189(2) 0.5706(15) 0.2160(19) 0.120(11) Uani 0.57(3) 1 d D U P A 1
H6A H 0.241598 0.592990 0.241737 0.144 Uiso 0.57(3) 1 calc DR U P A 1
H6B H 0.145312 0.599031 0.214914 0.144 Uiso 0.57(3) 1 calc R U P A 1
C7 C 0.175(3) 0.553(3) 0.1343(18) 0.125(12) Uani 0.57(3) 1 d D U P A 1
H7A H 0.198384 0.511452 0.133309 0.150 Uiso 0.57(3) 1 calc R U P A 1
H7B H 0.199980 0.585204 0.114163 0.150 Uiso 0.57(3) 1 calc R U P A 1
C8 C 0.081(3) 0.552(3) 0.086(2) 0.134(14) Uani 0.57(3) 1 d D U P A 1
H8A H 0.068979 0.541211 0.033762 0.201 Uiso 0.57(3) 1 calc R U P A 1
H8B H 0.056465 0.520296 0.106567 0.201 Uiso 0.57(3) 1 calc R U P A 1
H8C H 0.058053 0.593692 0.087513 0.201 Uiso 0.57(3) 1 calc R U P A 1
C6B C 0.111(2) 0.537(3) 0.201(2) 0.119(12) Uani 0.43(3) 1 d D U P A 2
H6C H 0.106448 0.581993 0.213694 0.143 Uiso 0.43(3) 1 calc R U P A 2
H6D H 0.064949 0.513569 0.202128 0.143 Uiso 0.43(3) 1 calc R U P A 2
C7B C 0.109(4) 0.533(3) 0.1214(17) 0.124(12) Uani 0.43(3) 1 d D U P A 2
H7C H 0.074960 0.567704 0.089044 0.149 Uiso 0.43(3) 1 calc R U P A 2
H7D H 0.164638 0.537588 0.124531 0.149 Uiso 0.43(3) 1 calc R U P A 2
C8B C 0.073(5) 0.468(3) 0.088(3) 0.135(15) Uani 0.43(3) 1 d D U P A 2
H8D H 0.070529 0.464033 0.037115 0.202 Uiso 0.43(3) 1 calc R U P A 2
H8E H 0.107144 0.434424 0.120202 0.202 Uiso 0.43(3) 1 calc R U P A 2
H8F H 0.017854 0.464410 0.084868 0.202 Uiso 0.43(3) 1 calc R U P A 2
C9 C 0.390(2) 0.3024(11) 0.4904(18) 0.104(7) Uani 1 1 d D U . . .
H9A H 0.446308 0.300116 0.530522 0.125 Uiso 1 1 calc R U . . .
H9B H 0.355026 0.317207 0.514329 0.125 Uiso 1 1 calc R U . . .
C10 C 0.363(2) 0.2352(13) 0.4610(15) 0.133(9) Uani 1 1 d D U . . .
H10A H 0.386457 0.223157 0.425269 0.160 Uiso 1 1 calc R U . . .
H10B H 0.303399 0.233047 0.434045 0.160 Uiso 1 1 calc R U . . .
C11 C 0.395(2) 0.1890(13) 0.5301(19) 0.138(8) Uani 1 1 d D U . . .
H11A H 0.384043 0.144560 0.512691 0.166 Uiso 1 1 calc R U . . .
H11B H 0.453978 0.194310 0.560441 0.166 Uiso 1 1 calc R U . . .
C12 C 0.348(3) 0.206(2) 0.578(2) 0.163(10) Uani 1 1 d D U . . .
H12A H 0.366212 0.177664 0.621835 0.244 Uiso 1 1 calc R U . . .
H12B H 0.359463 0.249629 0.594671 0.244 Uiso 1 1 calc R U . . .
H12C H 0.289866 0.200119 0.547152 0.244 Uiso 1 1 calc R U . . .
C17 C 0.1720(12) 0.7074(9) 0.5151(13) 0.062(6) Uani 1 1 d D . . . .
H17A H 0.178599 0.713567 0.567516 0.074 Uiso 1 1 calc R U . . .
H17B H 0.204933 0.740289 0.505225 0.074 Uiso 1 1 calc R U . . .
C18 C 0.0826(13) 0.7195(11) 0.4620(16) 0.094(9) Uani 1 1 d D . . . .
H18A H 0.049359 0.682532 0.462372 0.112 Uiso 1 1 calc R U . . .
H18B H 0.076715 0.725533 0.409829 0.112 Uiso 1 1 calc R U . . .
C19 C 0.0522(17) 0.7794(15) 0.488(2) 0.143(14) Uani 1 1 d D U . . .
H19A H 0.064508 0.775839 0.542265 0.171 Uiso 1 1 calc R U . . .
H19B H 0.080026 0.817362 0.481083 0.171 Uiso 1 1 calc R U . . .
C20 C -0.0407(17) 0.785(2) 0.440(3) 0.25(3) Uani 1 1 d D U . . .
H20A H -0.060743 0.822991 0.456283 0.371 Uiso 1 1 calc R U . . .
H20B H -0.052365 0.789114 0.386937 0.371 Uiso 1 1 calc R U . . .
H20C H -0.067830 0.747732 0.447911 0.371 Uiso 1 1 calc R U . . .
C21 C 0.2353(14) 0.4463(11) 0.6378(10) 0.061(6) Uani 1 1 d . . . . .
H21A H 0.275853 0.480314 0.660988 0.073 Uiso 1 1 calc R U . . .
H21B H 0.192692 0.451701 0.656059 0.073 Uiso 1 1 calc R U . . .
C22 C 0.277(2) 0.3840(15) 0.6669(18) 0.120(13) Uani 1 1 d . . . . .
H22A H 0.314277 0.375651 0.643164 0.144 Uiso 1 1 calc R U . . .
H22B H 0.234998 0.350345 0.649842 0.144 Uiso 1 1 calc R U . . .
C23 C 0.325(3) 0.3785(19) 0.752(2) 0.145(16) Uani 1 1 d . . . . .
H23A H 0.290445 0.392751 0.776744 0.174 Uiso 1 1 calc R U . . .
H23B H 0.372904 0.406436 0.768573 0.174 Uiso 1 1 calc R U . . .
C24 C 0.352(3) 0.310(2) 0.775(3) 0.20(3) Uani 1 1 d . . . . .
H24A H 0.382993 0.308467 0.830425 0.302 Uiso 1 1 calc R U . . .
H24B H 0.304666 0.282846 0.759632 0.302 Uiso 1 1 calc R U . . .
H24C H 0.387040 0.296517 0.751469 0.302 Uiso 1 1 calc R U . . .
C25 C 0.5582(17) 0.2317(12) 0.3216(14) 0.068(7) Uani 1 1 d . . . . .
C26 C 0.594(2) 0.1713(13) 0.3000(17) 0.101(11) Uani 1 1 d . . . . .
C27 C 0.5376(16) 0.1177(13) 0.2833(18) 0.104(11) Uani 1 1 d . . . . .
H27A H 0.523274 0.112028 0.326272 0.125 Uiso 1 1 calc DR U . . .
H27B H 0.487065 0.128455 0.238405 0.125 Uiso 1 1 calc R U . . .
C28 C 0.613(2) 0.1883(16) 0.232(2) 0.130(15) Uani 1 1 d . . . . .
H28A H 0.562560 0.197711 0.187501 0.195 Uiso 1 1 calc R U . . .
H28B H 0.648921 0.225448 0.244426 0.195 Uiso 1 1 calc R U . . .
H28C H 0.640534 0.152543 0.220527 0.195 Uiso 1 1 calc R U . . .
C29 C 0.677(3) 0.1579(18) 0.364(2) 0.144(14) Uani 1 1 d . U . . .
H29A H 0.700764 0.119960 0.352464 0.173 Uiso 1 1 calc R U . . .
H29B H 0.713449 0.194097 0.370784 0.173 Uiso 1 1 calc R U . . .
C30 C 0.2835(13) 0.3380(10) 0.2342(15) 0.057(6) Uani 1 1 d . . . . .
C31 C 0.2222(15) 0.2912(11) 0.1752(16) 0.070(7) Uani 1 1 d . . . . .
C32 C 0.1415(17) 0.2977(13) 0.1799(19) 0.097(10) Uani 1 1 d . . . . .
H32A H 0.148463 0.286721 0.230863 0.145 Uiso 1 1 calc R U . . .
H32B H 0.122258 0.341401 0.168517 0.145 Uiso 1 1 calc R U . . .
H32C H 0.101620 0.269196 0.143268 0.145 Uiso 1 1 calc R U . . .
C33 C 0.2181(17) 0.3075(11) 0.0965(13) 0.075(7) Uani 1 1 d . . . . .
H33A H 0.200595 0.351976 0.083636 0.090 Uiso 1 1 calc R U . . .
H33B H 0.272589 0.302718 0.097311 0.090 Uiso 1 1 calc R U . . .
C34 C 0.2547(14) 0.2216(10) 0.1998(14) 0.063(6) Uani 1 1 d . . . . .
H34A H 0.264762 0.215085 0.253086 0.076 Uiso 1 1 calc R U . . .
H34B H 0.212464 0.191108 0.168503 0.076 Uiso 1 1 calc R U . . .
C35 C 0.0161(15) 0.3932(9) 0.4292(14) 0.057(6) Uani 1 1 d . . . . .
C36 C 0.0797(13) 0.4238(10) 0.3419(13) 0.056(5) Uani 1 1 d . . . . .
H36A H 0.110408 0.407548 0.314292 0.067 Uiso 1 1 calc R U . . .
H36B H 0.027827 0.441400 0.304080 0.067 Uiso 1 1 calc R U . . .
C37 C 0.1407(15) 0.3333(10) 0.4368(16) 0.074(8) Uani 1 1 d . . . . .
H37A H 0.127697 0.304573 0.470037 0.089 Uiso 1 1 calc R U . . .
H37B H 0.158649 0.306574 0.405289 0.089 Uiso 1 1 calc R U . . .
C38 C 0.0604(16) 0.3674(10) 0.3833(15) 0.064(6) Uani 1 1 d . . . . .
C39 C 0.0058(16) 0.3192(12) 0.3234(14) 0.077(8) Uani 1 1 d . . . . .
H39A H 0.034716 0.303234 0.294697 0.115 Uiso 1 1 calc R U . . .
H39B H -0.007266 0.283929 0.348696 0.115 Uiso 1 1 calc R U . . .
H39C H -0.044512 0.340065 0.289010 0.115 Uiso 1 1 calc R U . . .
C13 C 0.5137(19) 0.3940(13) 0.2413(12) 0.107(8) Uani 1 1 d D U . . .
H13A H 0.519823 0.355910 0.214878 0.129 Uiso 0.55(4) 1 calc R U P B 1
H13B H 0.455165 0.398203 0.228759 0.129 Uiso 0.55(4) 1 calc R U P B 1
H13C H 0.489777 0.353691 0.215990 0.129 Uiso 0.45(4) 1 calc R U P B 2
H13D H 0.468127 0.423228 0.232889 0.129 Uiso 0.45(4) 1 calc R U P B 2
C14 C 0.538(2) 0.4511(17) 0.207(2) 0.134(12) Uani 0.55(4) 1 d D U P B 1
H14A H 0.591284 0.443666 0.206938 0.161 Uiso 0.55(4) 1 calc R U P B 1
H14B H 0.541788 0.489337 0.237912 0.161 Uiso 0.55(4) 1 calc DR U P B 1
C15 C 0.471(3) 0.461(2) 0.125(2) 0.132(11) Uani 0.55(4) 1 d D U P B 1
H15A H 0.465746 0.421988 0.094816 0.159 Uiso 0.55(4) 1 calc R U P B 1
H15B H 0.418103 0.470024 0.125437 0.159 Uiso 0.55(4) 1 calc R U P B 1
C16 C 0.500(3) 0.517(3) 0.092(3) 0.155(15) Uani 0.55(4) 1 d D U P B 1
H16A H 0.460371 0.525325 0.040266 0.232 Uiso 0.55(4) 1 calc R U P B 1
H16B H 0.505588 0.555007 0.123006 0.232 Uiso 0.55(4) 1 calc DR U P B 1
H16C H 0.552971 0.507232 0.092552 0.232 Uiso 0.55(4) 1 calc R U P B 1
C14B C 0.564(3) 0.422(4) 0.202(2) 0.125(10) Uani 0.45(4) 1 d D U P B 2
H14C H 0.594643 0.459425 0.230048 0.150 Uiso 0.45(4) 1 calc R U P B 2
H14D H 0.602973 0.390358 0.200236 0.150 Uiso 0.45(4) 1 calc R U P B 2
C15B C 0.506(3) 0.442(4) 0.120(2) 0.127(12) Uani 0.45(4) 1 d D U P B 2
H15C H 0.467374 0.474707 0.121534 0.153 Uiso 0.45(4) 1 calc R U P B 2
H15D H 0.473708 0.404924 0.092055 0.153 Uiso 0.45(4) 1 calc R U P B 2
C16B C 0.559(5) 0.468(4) 0.082(3) 0.155(18) Uani 0.45(4) 1 d D U P B 2
H16D H 0.523824 0.481066 0.030483 0.233 Uiso 0.45(4) 1 calc R U P B 2
H16E H 0.590084 0.504594 0.110874 0.233 Uiso 0.45(4) 1 calc R U P B 2
H16F H 0.596390 0.435120 0.081526 0.233 Uiso 0.45(4) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
Sn Sn 0.0259 5.4591 '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
O9 Sn1 O9 75.8(5) 3_666 .
O9 Sn1 O10 151.5(4) 3_666 .
O9 Sn1 O10 76.0(4) . .
O9 Sn1 C1 104.2(6) 3_666 .
O9 Sn1 C1 179.0(7) . .
O10 Sn1 C1 104.1(6) . .
O9 Sn1 O20 92.4(5) 3_666 .
O9 Sn1 O20 88.4(4) . .
O10 Sn1 O20 83.3(5) . .
C1 Sn1 O20 92.6(6) . .
O9 Sn1 O8 94.9(5) 3_666 .
O9 Sn1 O8 86.2(5) . .
O10 Sn1 O8 86.8(5) . .
C1 Sn1 O8 92.8(7) . .
O20 Sn1 O8 169.6(4) . .
O9 Sn1 Sn1 38.5(3) 3_666 3_666
O9 Sn1 Sn1 37.3(3) . 3_666
O10 Sn1 Sn1 113.2(3) . 3_666
C1 Sn1 Sn1 142.7(5) . 3_666
O20 Sn1 Sn1 90.5(3) . 3_666
O8 Sn1 Sn1 90.6(4) . 3_666
O20 Sn2 O19 94.6(4) . .
O20 Sn2 C5 100.2(7) . .
O19 Sn2 C5 97.1(7) . .
O20 Sn2 O3 91.4(5) . .
O19 Sn2 O3 162.4(5) . .
C5 Sn2 O3 98.1(7) . .
O20 Sn2 O1 85.5(4) . .
O19 Sn2 O1 86.6(5) . .
C5 Sn2 O1 172.8(7) . .
O3 Sn2 O1 77.4(5) . .
O20 Sn2 O4 160.1(4) . .
O19 Sn2 O4 84.6(4) . .
C5 Sn2 O4 99.7(7) . .
O3 Sn2 O4 84.2(5) . .
O1 Sn2 O4 74.5(4) . .
O10 Sn3 O7 84.8(5) . .
O10 Sn3 O19 85.0(5) . .
O7 Sn3 O19 167.5(5) . .
O10 Sn3 O9 76.4(4) . .
O7 Sn3 O9 90.8(5) . .
O19 Sn3 O9 93.9(5) . .
O10 Sn3 O15 85.7(5) . .
O7 Sn3 O15 84.3(5) . .
O19 Sn3 O15 87.7(5) . .
O9 Sn3 O15 161.8(5) . .
O10 Sn3 C9 176.9(8) . .
O7 Sn3 C9 96.4(9) . .
O19 Sn3 C9 94.2(9) . .
O9 Sn3 C9 100.6(8) . .
O15 Sn3 C9 97.3(9) . .
O7 Sn4 O8 93.7(5) . .
O7 Sn4 C13 104.1(9) . .
O8 Sn4 C13 98.8(8) . .
O7 Sn4 O6 158.3(5) . .
O8 Sn4 O6 89.0(5) . .
C13 Sn4 O6 96.7(9) . .
O7 Sn4 O5 83.6(5) . 3_666
O8 Sn4 O5 83.7(5) . 3_666
C13 Sn4 O5 171.7(8) . 3_666
O6 Sn4 O5 75.3(5) . 3_666
O7 Sn4 O11 85.9(5) . .
O8 Sn4 O11 164.6(6) . .
C13 Sn4 O11 96.3(8) . .
O6 Sn4 O11 85.8(5) . .
O5 Sn4 O11 80.9(5) 3_666 .
O2 Sn5 O6 93.0(5) . 3_666
O2 Sn5 O3 94.5(5) . .
O6 Sn5 O3 155.7(5) 3_666 .
O2 Sn5 O5 158.5(5) . .
O6 Sn5 O5 76.1(5) 3_666 .
O3 Sn5 O5 89.0(5) . .
O2 Sn5 O1 76.2(4) . .
O6 Sn5 O1 82.3(5) 3_666 .
O3 Sn5 O1 77.1(5) . .
O5 Sn5 O1 83.9(4) . .
O2 Sn5 C17 99.0(7) . .
O6 Sn5 C17 100.2(7) 3_666 .
O3 Sn5 C17 101.4(7) . .
O5 Sn5 C17 101.2(7) . .
O1 Sn5 C17 174.7(7) . .
O1 Sn6 O22 100.5(5) . .
O1 Sn6 C21 103.5(7) . .
O22 Sn6 C21 98.8(8) . .
O1 Sn6 O21 155.3(5) . .
O22 Sn6 O21 88.2(5) . .
C21 Sn6 O21 97.9(8) . .
O1 Sn6 O2 76.6(5) . .
O22 Sn6 O2 161.7(6) . .
C21 Sn6 O2 99.5(7) . .
O21 Sn6 O2 87.8(5) . .
O1 Sn6 O4 75.3(5) . .
O22 Sn6 O4 80.0(6) . .
C21 Sn6 O4 178.0(7) . .
O21 Sn6 O4 83.6(5) . .
O2 Sn6 O4 81.8(5) . .
Sn6 O1 Sn2 106.3(5) . .
Sn6 O1 Sn5 103.8(5) . .
Sn2 O1 Sn5 102.3(5) . .
Sn5 O2 Sn6 102.6(5) . .
Sn2 O3 Sn5 102.7(5) . .
C36 O4 Sn2 119.2(10) . .
C36 O4 Sn6 119.6(11) . .
Sn2 O4 Sn6 99.9(5) . .
Sn5 O5 Sn4 103.5(5) . 3_666
Sn5 O6 Sn4 105.1(5) 3_666 .
Sn4 O7 Sn3 135.4(7) . .
Sn4 O8 Sn1 132.0(6) . .
Sn1 O9 Sn1 104.2(5) 3_666 .
Sn1 O9 Sn3 151.3(6) 3_666 .
Sn1 O9 Sn3 104.2(5) . .
Sn3 O10 Sn1 103.4(5) . .
C25 O11 Sn4 125.1(14) . .
C30 O15 Sn3 131.2(13) . .
Sn3 O19 Sn2 132.5(6) . .
Sn2 O20 Sn1 134.1(5) . .
C35 O21 Sn6 121.5(11) . .
C37 O22 Sn6 116.6(12) . .
C2 C1 Sn1 119.1(13) . .
C1 C2 C3 111.9(16) . .
C2 C3 C4 109.3(16) . .
C6 C5 Sn2 119.3(18) . .
C6B C5 Sn2 127(2) . .
C5 C6 C7 109.2(19) . .
C6 C7 C8 106.9(18) . .
C5 C6B C7B 110.3(19) . .
C8B C7B C6B 107.5(19) . .
C10 C9 Sn3 117.7(19) . .
C9 C10 C11 108.3(16) . .
C12 C11 C10 106.8(17) . .
C18 C17 Sn5 118.0(14) . .
C17 C18 C19 109.7(16) . .
C20 C19 C18 108.6(18) . .
C22 C21 Sn6 117.5(17) . .
C21 C22 C23 116(3) . .
C22 C23 C24 111(4) . .
O12 C25 O11 125(2) . .
O12 C25 C26 120(3) . .
O11 C25 C26 115(2) . .
C29 C26 C27 113(3) . .
C29 C26 C28 105(3) . .
C27 C26 C28 112(2) . .
C29 C26 C25 108(2) . .
C27 C26 C25 111(3) . .
C28 C26 C25 108(2) . .
O13 C27 C26 115(2) . .
O14 C29 C26 110(4) . .
O16 C30 O15 123(2) . .
O16 C30 C31 119(2) . .
O15 C30 C31 117.3(19) . .
C32 C31 C33 114(2) . .
C32 C31 C30 107(2) . .
C33 C31 C30 108.1(19) . .
C32 C31 C34 108(2) . .
C33 C31 C34 111(2) . .
C30 C31 C34 108(2) . .
O17 C33 C31 110(2) . .
O18 C34 C31 112.2(16) . .
O23 C35 O21 118.8(16) . .
O23 C35 C38 124(2) . .
O21 C35 C38 117.6(19) . .
O4 C36 C38 114.3(18) . .
O22 C37 C38 117.9(17) . .
C35 C38 C39 110.4(19) . .
C35 C38 C37 110(2) . .
C39 C38 C37 108.6(17) . .
C35 C38 C36 108.7(16) . .
C39 C38 C36 109(2) . .
C37 C38 C36 110.3(19) . .
C14 C13 Sn4 120(2) . .
C14B C13 Sn4 118(2) . .
C13 C14 C15 108.1(19) . .
C16 C15 C14 106.1(19) . .
C15B C14B C13 109(2) . .
C14B C15B C16B 107.3(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O9 2.031(10) 3_666
Sn1 O9 2.085(11) .
Sn1 O10 2.126(12) .
Sn1 C1 2.134(15) .
Sn1 O20 2.159(10) .
Sn1 O8 2.163(11) .
Sn1 Sn1 3.248(3) 3_666
Sn2 O20 2.093(11) .
Sn2 O19 2.099(11) .
Sn2 C5 2.110(18) .
Sn2 O3 2.129(12) .
Sn2 O1 2.130(11) .
Sn2 O4 2.187(12) .
Sn3 O10 2.087(12) .
Sn3 O7 2.087(11) .
Sn3 O19 2.091(10) .
Sn3 O9 2.102(10) .
Sn3 O15 2.150(13) .
Sn3 C9 2.16(3) .
Sn4 O7 2.072(11) .
Sn4 O8 2.105(11) .
Sn4 C13 2.12(2) .
Sn4 O6 2.128(12) .
Sn4 O5 2.153(13) 3_666
Sn4 O11 2.163(14) .
Sn5 O2 2.100(12) .
Sn5 O6 2.114(14) 3_666
Sn5 O3 2.131(12) .
Sn5 O5 2.134(12) .
Sn5 O1 2.139(12) .
Sn5 C17 2.146(16) .
Sn6 O1 2.073(11) .
Sn6 O22 2.081(12) .
Sn6 C21 2.108(16) .
Sn6 O21 2.115(12) .
Sn6 O2 2.147(12) .
Sn6 O4 2.204(12) .
O4 C36 1.43(2) .
O11 C25 1.26(3) .
O12 C25 1.25(3) .
O13 C27 1.45(3) .
O14 C29 1.39(4) .
O15 C30 1.28(3) .
O16 C30 1.24(2) .
O17 C33 1.43(3) .
O18 C34 1.45(2) .
O21 C35 1.32(3) .
O22 C37 1.41(3) .
O23 C35 1.22(2) .
C1 C2 1.479(17) .
C2 C3 1.505(17) .
C3 C4 1.510(18) .
C5 C6 1.497(19) .
C5 C6B 1.476(18) .
C6 C7 1.52(2) .
C7 C8 1.53(2) .
C6B C7B 1.52(2) .
C7B C8B 1.52(2) .
C9 C10 1.502(18) .
C10 C11 1.537(18) .
C11 C12 1.512(19) .
C17 C18 1.501(17) .
C18 C19 1.522(18) .
C19 C20 1.517(19) .
C21 C22 1.48(3) .
C22 C23 1.49(4) .
C23 C24 1.50(5) .
C25 C26 1.54(3) .
C26 C29 1.49(4) .
C26 C27 1.44(4) .
C26 C28 1.53(4) .
C30 C31 1.54(3) .
C31 C32 1.49(3) .
C31 C33 1.52(3) .
C31 C34 1.55(3) .
C35 C38 1.51(3) .
C36 C38 1.53(3) .
C37 C38 1.53(3) .
C38 C39 1.52(3) .
C13 C14 1.50(2) .
C13 C14B 1.51(2) .
C14 C15 1.53(2) .
C15 C16 1.53(2) .
C14B C15B 1.51(2) .
C15B C16B 1.53(2) .
