#------------------------------------------------------------------------------
#$Date: 2017-06-17 05:23:04 +0300 (Sat, 17 Jun 2017) $
#$Revision: 197902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/33/7043355.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_7043355
loop_
_publ_author_name
'Gebauer, Ireen'
'Gräsing, Daniel'
'Matysik, Jörg'
'Zahn, Stefan'
'Zeckert, Kornelia'
_publ_section_title
;
 Penta- and hexaorganostannate(iv) complexes based on O-heterocyclic
 ligands
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01336A
_journal_year                    2017
_chemical_formula_moiety         'C72 H78 K2 O12 Sn, C64 H62 K2 O10 Sn'
_chemical_formula_sum            'C136 H140 K4 O22 Sn2'
_chemical_formula_weight         2520.26
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2016-09-12T10:05:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-03-06 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                99.033(3)
_cell_angle_beta                 93.473(3)
_cell_angle_gamma                109.331(3)
_cell_formula_units_Z            1
_cell_length_a                   11.3438(4)
_cell_length_b                   16.2908(6)
_cell_length_c                   17.5765(7)
_cell_measurement_reflns_used    6350
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.622
_cell_measurement_theta_min      2.696
_cell_volume                     3004.8(2)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
            SHELXS-97
            Program for Crystal Structure Analysis (Release 97-2)
            G. M. Sheldrick, Institut für Anorganische Chemie der Universität,
            Tammanstrasse 4, D-3400 Göttingen, Germany, 1998.
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0052467
_diffrn_orient_matrix_UB_12      -0.0126705
_diffrn_orient_matrix_UB_13      0.0365125
_diffrn_orient_matrix_UB_21      0.0647397
_diffrn_orient_matrix_UB_22      0.0264826
_diffrn_orient_matrix_UB_23      0.006421
_diffrn_orient_matrix_UB_31      -0.0153964
_diffrn_orient_matrix_UB_32      0.0366761
_diffrn_orient_matrix_UB_33      0.0178888
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23588
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.25
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.92876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         12285
_refine_ls_number_restraints     784
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0510P)²+0.7581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                8604
_reflns_number_total             12285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01336a2.cif
_cod_data_source_block           x2334
_cod_original_cell_volume        3004.84(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7043355
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
C1 C 0.4675(3) 0.5257(2) 0.12673(19) 0.0289(8) Uani 1 1 d . A .
C2 C 0.5179(4) 0.5969(2) 0.1836(2) 0.0358(9) Uani 1 1 d . . .
H2 H 0.5877 0.6478 0.1805 0.043 Uiso 1 1 calc R . .
C3 C 0.4501(4) 0.5847(2) 0.25030(19) 0.0341(8) Uani 1 1 d . . .
C4 C 0.3583(4) 0.5024(3) 0.2287(2) 0.0388(9) Uani 1 1 d . A .
C5 C 0.2721(5) 0.4650(3) 0.2765(3) 0.0623(13) Uani 1 1 d . . .
H5 H 0.2102 0.4078 0.2604 0.075 Uiso 1 1 calc R . .
C6 C 0.2803(5) 0.5150(3) 0.3493(3) 0.0636(13) Uani 1 1 d . . .
H6 H 0.2229 0.4915 0.3841 0.076 Uiso 1 1 calc R . .
C7 C 0.3695(5) 0.5975(3) 0.3720(2) 0.0563(12) Uani 1 1 d . . .
H7 H 0.3721 0.6302 0.4222 0.068 Uiso 1 1 calc R . .
C8 C 0.4559(4) 0.6344(3) 0.3236(2) 0.0483(11) Uani 1 1 d . . .
H8 H 0.5173 0.6918 0.3399 0.058 Uiso 1 1 calc R . .
C9 C 0.6584(3) 0.4504(2) 0.02775(18) 0.0265(7) Uani 1 1 d . A .
C10 C 0.7561(3) 0.4450(2) -0.0089(2) 0.0339(8) Uani 1 1 d . . .
H10 H 0.7725 0.4615 -0.0578 0.041 Uiso 1 1 calc R . .
C11 C 0.8329(4) 0.4109(2) 0.0359(2) 0.0324(8) Uani 1 1 d . . .
C12 C 0.7716(4) 0.3944(3) 0.0998(2) 0.0393(9) Uani 1 1 d . A .
C13 C 0.8135(5) 0.3593(4) 0.1582(3) 0.0674(15) Uani 1 1 d . . .
H13 H 0.7687 0.3479 0.2016 0.081 Uiso 1 1 calc R . .
C14 C 0.9228(5) 0.3416(3) 0.1507(3) 0.0637(14) Uani 1 1 d . . .
H14 H 0.9541 0.3168 0.1893 0.076 Uiso 1 1 calc R . .
C15 C 0.9878(4) 0.3590(3) 0.0881(3) 0.0544(12) Uani 1 1 d . . .
H15 H 1.0642 0.3474 0.0848 0.065 Uiso 1 1 calc R . .
C16 C 0.9439(4) 0.3930(3) 0.0306(3) 0.0499(11) Uani 1 1 d . . .
H16 H 0.989 0.4042 -0.0127 0.06 Uiso 1 1 calc R . .
C17 C 0.3613(3) 0.3598(2) -0.01995(19) 0.0316(8) Uani 1 1 d DU . .
O3 O 0.3965(11) 0.2872(9) -0.0184(7) 0.039(3) Uani 0.649(16) 1 d PDU A 1
C18 C 0.2356(18) 0.3315(13) -0.0356(15) 0.035(3) Uani 0.649(16) 1 d PDU A 1
H18 H 0.188 0.3687 -0.0421 0.042 Uiso 0.649(16) 1 calc PR A 1
O3F O 0.233(2) 0.3345(15) -0.0206(18) 0.034(4) Uani 0.351(16) 1 d PDU A 2
C18F C 0.392(3) 0.284(2) -0.0365(19) 0.033(4) Uani 0.351(16) 1 d PDU A 2
H18F H 0.4734 0.2825 -0.0456 0.039 Uiso 0.351(16) 1 calc PR A 2
C19 C 0.1845(4) 0.2396(3) -0.0410(2) 0.0457(10) Uani 1 1 d DU . .
C20 C 0.2854(4) 0.2115(3) -0.0374(2) 0.0453(10) Uani 1 1 d DU A .
C21 C 0.2665(7) 0.1216(4) -0.0460(3) 0.0906(18) Uani 1 1 d U . .
H21 H 0.3357 0.1011 -0.0455 0.109 Uiso 1 1 calc R A .
C22 C 0.1466(9) 0.0641(4) -0.0550(4) 0.115(3) Uani 1 1 d U A .
H22 H 0.1325 0.0025 -0.0598 0.138 Uiso 1 1 calc R . .
C23 C 0.0475(7) 0.0913(5) -0.0573(4) 0.113(2) Uani 1 1 d U . .
H23 H -0.0351 0.0489 -0.0634 0.136 Uiso 1 1 calc R A .
C24 C 0.0630(5) 0.1794(4) -0.0512(3) 0.0859(17) Uani 1 1 d U A .
H24 H -0.0075 0.1985 -0.0539 0.103 Uiso 1 1 calc R . .
O4 O 0.5680(10) 0.3685(5) 0.2889(4) 0.066(2) Uani 0.730(12) 1 d PDU A 1
C25 C 0.6511(12) 0.4569(6) 0.3074(5) 0.079(3) Uani 0.730(12) 1 d PDU A 1
H25A H 0.6302 0.4918 0.2707 0.095 Uiso 0.730(12) 1 calc PR A 1
H25B H 0.7389 0.4592 0.3037 0.095 Uiso 0.730(12) 1 calc PR A 1
C26 C 0.6372(12) 0.4941(6) 0.3886(5) 0.099(3) Uani 0.730(12) 1 d PDU A 1
H26A H 0.6085 0.5454 0.3896 0.119 Uiso 0.730(12) 1 calc PR A 1
H26B H 0.7179 0.5131 0.4227 0.119 Uiso 0.730(12) 1 calc PR A 1
C27 C 0.5399(11) 0.4187(7) 0.4138(4) 0.102(3) Uani 0.730(12) 1 d PDU A 1
H27A H 0.4556 0.4241 0.4075 0.122 Uiso 0.730(12) 1 calc PR A 1
H27B H 0.5616 0.4164 0.4686 0.122 Uiso 0.730(12) 1 calc PR A 1
C28 C 0.5439(9) 0.3382(6) 0.3602(4) 0.070(2) Uani 0.730(12) 1 d PDU A 1
H28A H 0.6119 0.3186 0.3797 0.084 Uiso 0.730(12) 1 calc PR A 1
H28B H 0.4627 0.2887 0.354 0.084 Uiso 0.730(12) 1 calc PR A 1
O4F O 0.613(3) 0.3999(19) 0.2941(11) 0.079(6) Uani 0.270(12) 1 d PDU A 2
C25F C 0.700(3) 0.4853(18) 0.2980(12) 0.074(6) Uani 0.270(12) 1 d PDU A 2
H25C H 0.6662 0.5164 0.2629 0.088 Uiso 0.270(12) 1 calc PR A 2
H25D H 0.7799 0.4818 0.2811 0.088 Uiso 0.270(12) 1 calc PR A 2
C26F C 0.723(3) 0.5354(16) 0.3791(12) 0.106(8) Uani 0.270(12) 1 d PDU A 2
H26C H 0.6926 0.5862 0.3826 0.128 Uiso 0.270(12) 1 calc PR A 2
H26D H 0.8133 0.5574 0.3989 0.128 Uiso 0.270(12) 1 calc PR A 2
C27F C 0.648(4) 0.4684(18) 0.4234(12) 0.112(9) Uani 0.270(12) 1 d PDU A 2
H27C H 0.7053 0.4581 0.4628 0.134 Uiso 0.270(12) 1 calc PR A 2
H27D H 0.5875 0.4904 0.4504 0.134 Uiso 0.270(12) 1 calc PR A 2
C28F C 0.581(3) 0.3851(19) 0.3685(13) 0.093(7) Uani 0.270(12) 1 d PDU A 2
H28C H 0.6059 0.3363 0.3826 0.112 Uiso 0.270(12) 1 calc PR A 2
H28D H 0.4886 0.3693 0.3693 0.112 Uiso 0.270(12) 1 calc PR A 2
O5 O 0.1916(9) 0.2588(6) 0.1927(5) 0.068(3) Uani 0.374(6) 1 d PDU A 1
C29 C 0.1983(19) 0.2452(8) 0.2718(6) 0.074(4) Uani 0.374(6) 1 d PDU A 1
H29A H 0.1235 0.2502 0.2957 0.089 Uiso 0.374(6) 1 calc PR A 1
H29B H 0.2747 0.2897 0.3031 0.089 Uiso 0.374(6) 1 calc PR A 1
C30 C 0.203(2) 0.1524(9) 0.2677(7) 0.088(4) Uani 0.374(6) 1 d PDU A 1
H30A H 0.2895 0.1544 0.2822 0.105 Uiso 0.374(6) 1 calc PR A 1
H30B H 0.1468 0.1204 0.3026 0.105 Uiso 0.374(6) 1 calc PR A 1
C31 C 0.1580(18) 0.1088(8) 0.1846(7) 0.084(4) Uani 0.374(6) 1 d PDU A 1
H31A H 0.0887 0.0515 0.1805 0.101 Uiso 0.374(6) 1 calc PR A 1
H31B H 0.2274 0.0986 0.1576 0.101 Uiso 0.374(6) 1 calc PR A 1
C32 C 0.1119(15) 0.1756(8) 0.1507(8) 0.067(3) Uani 0.374(6) 1 d PDU A 1
H32A H 0.12 0.1708 0.0946 0.081 Uiso 0.374(6) 1 calc PR A 1
H32B H 0.0229 0.1659 0.1584 0.081 Uiso 0.374(6) 1 calc PR A 1
O5F O 0.2746(5) 0.2165(4) 0.2122(3) 0.0684(18) Uani 0.626(6) 1 d PU A 2
C29F C 0.2251(12) 0.2080(9) 0.2823(6) 0.094(3) Uani 0.626(6) 1 d PU A 2
H29C H 0.2673 0.2617 0.3224 0.113 Uiso 0.626(6) 1 calc PR A 2
H29D H 0.2338 0.1559 0.3013 0.113 Uiso 0.626(6) 1 calc PR A 2
C30F C 0.0829(9) 0.1954(7) 0.2614(6) 0.086(3) Uani 0.626(6) 1 d PU A 2
H30C H 0.0285 0.1537 0.2908 0.103 Uiso 0.626(6) 1 calc PR A 2
H30D H 0.069 0.2527 0.273 0.103 Uiso 0.626(6) 1 calc PR A 2
C31F C 0.0584(11) 0.1620(9) 0.1838(7) 0.100(3) Uani 0.626(6) 1 d PU A 2
H31C H 0.0251 0.1997 0.1563 0.12 Uiso 0.626(6) 1 calc PR A 2
H31D H -0.0046 0.1013 0.1738 0.12 Uiso 0.626(6) 1 calc PR A 2
C32F C 0.1767(12) 0.1605(10) 0.1572(7) 0.108(4) Uani 0.626(6) 1 d PU A 2
H32C H 0.1787 0.0995 0.1501 0.129 Uiso 0.626(6) 1 calc PR A 2
H32D H 0.1854 0.1803 0.1068 0.129 Uiso 0.626(6) 1 calc PR A 2
C33 C 0.5279(6) 0.1273(4) 0.1874(3) 0.0737(15) Uani 1 1 d . A .
H33A H 0.4415 0.094 0.1969 0.088 Uiso 1 1 calc R . .
H33B H 0.5741 0.1667 0.2365 0.088 Uiso 1 1 calc R . .
C34 C 0.5948(6) 0.0641(4) 0.1580(3) 0.0718(15) Uani 1 1 d . . .
H34A H 0.6499 0.0576 0.2009 0.086 Uiso 0.70(2) 1 calc PR B 1
H34B H 0.5333 0.005 0.1345 0.086 Uiso 0.70(2) 1 calc PR B 1
H34C H 0.6817 0.0829 0.1844 0.086 Uiso 0.30(2) 1 d PR B 2
H34D H 0.5479 0.0026 0.1635 0.086 Uiso 0.30(2) 1 d PR B 2
C35 C 0.6710(14) 0.1052(7) 0.0984(7) 0.076(3) Uani 0.70(2) 1 d PU A 1
H35A H 0.757 0.1431 0.1224 0.091 Uiso 0.70(2) 1 calc PR B 1
H35B H 0.6773 0.0589 0.0567 0.091 Uiso 0.70(2) 1 calc PR B 1
C36 C 0.6059(16) 0.1578(8) 0.0674(6) 0.081(4) Uani 0.70(2) 1 d PU A 1
H36A H 0.5528 0.1246 0.0181 0.097 Uiso 0.70(2) 1 calc PR B 1
H36B H 0.6667 0.2137 0.0577 0.097 Uiso 0.70(2) 1 calc PR B 1
C35F C 0.593(4) 0.074(2) 0.0776(14) 0.090(7) Uani 0.30(2) 1 d PU A 2
H35C H 0.6797 0.1018 0.0654 0.108 Uiso 0.30(2) 1 calc PR B 2
H35D H 0.5546 0.0155 0.043 0.108 Uiso 0.30(2) 1 calc PR B 2
C36F C 0.525(4) 0.125(2) 0.0677(16) 0.090(8) Uani 0.30(2) 1 d PU A 2
H36C H 0.5596 0.1611 0.0284 0.108 Uiso 0.30(2) 1 calc PR B 2
H36D H 0.4376 0.0871 0.0474 0.108 Uiso 0.30(2) 1 calc PR B 2
C37 C 0.3734(4) 1.0809(3) 0.4971(2) 0.0424(10) Uani 1 1 d . C .
C38 C 0.3991(4) 1.1684(3) 0.5055(2) 0.0472(10) Uani 1 1 d . . .
H38 H 0.4806 1.2122 0.5186 0.057 Uiso 1 1 calc R . .
C39 C 0.2852(4) 1.1856(3) 0.4919(2) 0.0483(11) Uani 1 1 d . . .
C40 C 0.1917(4) 1.1041(3) 0.4742(2) 0.0449(10) Uani 1 1 d . C .
C41 C 0.0649(5) 1.0907(4) 0.4554(3) 0.0645(14) Uani 1 1 d . . .
H41 H 0.0029 1.0331 0.4431 0.077 Uiso 1 1 calc R . .
C42 C 0.0349(6) 1.1659(5) 0.4557(3) 0.0816(18) Uani 1 1 d . . .
H42 H -0.0502 1.1601 0.4424 0.098 Uiso 1 1 calc R . .
C43 C 0.1245(7) 1.2490(5) 0.4748(3) 0.0800(18) Uani 1 1 d . . .
H43 H 0.0993 1.2992 0.4762 0.096 Uiso 1 1 calc R . .
C44 C 0.2502(6) 1.2615(4) 0.4920(3) 0.0734(16) Uani 1 1 d . . .
H44 H 0.3116 1.3194 0.5036 0.088 Uiso 1 1 calc R . .
C45 C 0.3538(4) 0.8887(3) 0.5421(2) 0.0436(10) Uani 1 1 d . C .
C46 C 0.3223(4) 0.8773(3) 0.6130(2) 0.0431(10) Uani 1 1 d . . .
H46 H 0.3521 0.9219 0.6584 0.052 Uiso 1 1 calc R . .
C47 C 0.2387(4) 0.7901(3) 0.6114(2) 0.0429(10) Uani 1 1 d . . .
C48 C 0.2195(4) 0.7477(3) 0.5348(2) 0.0448(10) Uani 1 1 d . C .
C49 C 0.1416(5) 0.6616(3) 0.5078(3) 0.0624(13) Uani 1 1 d . . .
H49 H 0.131 0.6349 0.4546 0.075 Uiso 1 1 calc R . .
C50 C 0.0793(5) 0.6158(3) 0.5622(3) 0.0663(14) Uani 1 1 d . . .
H50 H 0.0239 0.5564 0.5462 0.08 Uiso 1 1 calc R . .
C51 C 0.0974(5) 0.6560(3) 0.6395(3) 0.0628(13) Uani 1 1 d . . .
H51 H 0.0553 0.623 0.676 0.075 Uiso 1 1 calc R . .
C52 C 0.1740(5) 0.7420(3) 0.6647(3) 0.0555(12) Uani 1 1 d . . .
H52 H 0.1834 0.7689 0.7177 0.067 Uiso 1 1 calc R . .
C53 C 0.4257(4) 0.9403(3) 0.3737(2) 0.0469(10) Uani 1 1 d DU . .
O9 O 0.350(5) 0.964(4) 0.325(3) 0.046(3) Uani 0.318(17) 1 d PDU C 1
C54 C 0.467(7) 0.879(4) 0.335(4) 0.051(7) Uani 0.318(17) 1 d PDU C 1
H54 H 0.527 0.8557 0.3539 0.061 Uiso 0.318(17) 1 calc PR C 1
O9F O 0.4488(19) 0.8695(12) 0.3319(12) 0.045(3) Uani 0.682(17) 1 d PDU C 2
C54F C 0.361(3) 0.970(3) 0.324(2) 0.046(3) Uani 0.682(17) 1 d PDU C 2
H54F H 0.3346 1.0194 0.3373 0.056 Uiso 0.682(17) 1 calc PR C 2
C55 C 0.3987(4) 0.8557(3) 0.2556(2) 0.0434(10) Uani 1 1 d U . .
C56 C 0.3368(4) 0.9138(3) 0.2491(2) 0.0417(9) Uani 1 1 d U C .
C57 C 0.2725(4) 0.9097(3) 0.1776(3) 0.0616(13) Uani 1 1 d . . .
H57 H 0.227 0.9483 0.1716 0.074 Uiso 1 1 calc R C .
C58 C 0.2774(4) 0.8475(4) 0.1158(2) 0.0623(14) Uani 1 1 d . C .
H58 H 0.2355 0.844 0.0663 0.075 Uiso 1 1 calc R . .
C59 C 0.3413(5) 0.7909(3) 0.1244(3) 0.0654(14) Uani 1 1 d . . .
H59 H 0.3418 0.7487 0.0806 0.078 Uiso 1 1 calc R C .
C60 C 0.4044(5) 0.7931(3) 0.1938(3) 0.0636(14) Uani 1 1 d . C .
H60 H 0.4496 0.7542 0.1994 0.076 Uiso 1 1 calc R . .
C61 C -0.1942(7) 0.8388(6) 0.3126(4) 0.129(3) Uani 1 1 d U C .
H61A H -0.2248 0.8272 0.3628 0.154 Uiso 1 1 calc R . .
H61B H -0.2157 0.7815 0.2764 0.154 Uiso 1 1 calc R . .
C62 C -0.2509(8) 0.8949(7) 0.2812(6) 0.172(4) Uani 1 1 d U . .
H62A H -0.3042 0.9134 0.318 0.206 Uiso 1 1 calc R . .
H62B H -0.3042 0.863 0.2317 0.206 Uiso 1 1 calc R . .
C63 C -0.1505(7) 0.9710(6) 0.2686(5) 0.124(2) Uani 1 1 d U . .
H63A H -0.1392 1.0233 0.3093 0.148 Uiso 1 1 calc R . .
H63B H -0.1667 0.9853 0.2171 0.148 Uiso 1 1 calc R . .
C64 C -0.0381(6) 0.9424(5) 0.2728(4) 0.0981(19) Uani 1 1 d U C .
H64A H -0.0282 0.9132 0.221 0.118 Uiso 1 1 calc R . .
H64B H 0.0395 0.9939 0.2925 0.118 Uiso 1 1 calc R . .
O11 O 0.0588(9) 0.6952(8) 0.3225(5) 0.085(4) Uani 0.526(8) 1 d PDU C 1
C65 C -0.0670(9) 0.6353(8) 0.3038(6) 0.103(4) Uani 0.526(8) 1 d PDU C 1
H65A H -0.1269 0.6629 0.3246 0.124 Uiso 0.526(8) 1 calc PR C 1
H65B H -0.0779 0.5808 0.325 0.124 Uiso 0.526(8) 1 calc PR C 1
C66 C -0.0869(11) 0.6149(11) 0.2170(7) 0.116(4) Uani 0.526(8) 1 d PDU C 1
H66A H -0.1183 0.658 0.1964 0.139 Uiso 0.526(8) 1 calc PR C 1
H66B H -0.1484 0.5546 0.1979 0.139 Uiso 0.526(8) 1 calc PR C 1
C67 C 0.0412(13) 0.6219(13) 0.1924(7) 0.104(4) Uani 0.526(8) 1 d PDU C 1
H67A H 0.0481 0.5626 0.1779 0.125 Uiso 0.526(8) 1 calc PR C 1
H67B H 0.0578 0.653 0.1479 0.125 Uiso 0.526(8) 1 calc PR C 1
C68 C 0.1289(10) 0.6740(11) 0.2626(7) 0.098(4) Uani 0.526(8) 1 d PDU C 1
H68A H 0.1786 0.6392 0.2801 0.118 Uiso 0.526(8) 1 calc PR C 1
H68B H 0.1879 0.7291 0.2504 0.118 Uiso 0.526(8) 1 calc PR C 1
O11F O 0.0451(12) 0.7072(9) 0.2973(7) 0.086(4) Uani 0.474(8) 1 d PDU C 2
C65F C -0.0466(15) 0.6933(10) 0.2333(8) 0.113(4) Uani 0.474(8) 1 d PDU C 2
H65C H -0.1321 0.6737 0.2494 0.136 Uiso 0.474(8) 1 calc PR C 2
H65D H -0.033 0.7489 0.2135 0.136 Uiso 0.474(8) 1 calc PR C 2
C66F C -0.0336(18) 0.6272(12) 0.1749(9) 0.114(4) Uani 0.474(8) 1 d PDU C 2
H66C H -0.0178 0.6502 0.1262 0.137 Uiso 0.474(8) 1 calc PR C 2
H66D H -0.1119 0.5748 0.1645 0.137 Uiso 0.474(8) 1 calc PR C 2
C67F C 0.0748(18) 0.6016(14) 0.2027(10) 0.107(4) Uani 0.474(8) 1 d PDU C 2
H67C H 0.0518 0.5364 0.1941 0.128 Uiso 0.474(8) 1 calc PR C 2
H67D H 0.1492 0.6268 0.176 0.128 Uiso 0.474(8) 1 calc PR C 2
C68F C 0.0981(15) 0.6384(10) 0.2824(8) 0.087(3) Uani 0.474(8) 1 d PDU C 2
H68C H 0.1899 0.663 0.2988 0.104 Uiso 0.474(8) 1 calc PR C 2
H68D H 0.0601 0.5918 0.3125 0.104 Uiso 0.474(8) 1 calc PR C 2
O1 O 0.3669(2) 0.46420(16) 0.15440(14) 0.0397(6) Uani 1 1 d . . .
O2 O 0.6658(2) 0.41805(18) 0.09709(14) 0.0433(7) Uani 1 1 d . . .
O6 O 0.5243(4) 0.1768(2) 0.1299(2) 0.0862(13) Uani 1 1 d . . .
O7 O 0.2409(3) 1.03789(18) 0.47735(15) 0.0458(7) Uani 1 1 d . . .
O8 O 0.2878(3) 0.80616(19) 0.49082(15) 0.0505(7) Uani 1 1 d . . .
O10 O -0.0619(4) 0.8840(3) 0.3234(2) 0.0831(11) Uani 1 1 d U . .
K1 K 0.45160(11) 0.32102(6) 0.14794(6) 0.0589(3) Uani 1 1 d . A .
K2 K 0.13293(11) 0.85997(7) 0.39831(6) 0.0642(3) Uani 1 1 d . . .
Sn1 Sn 0.5 0.5 0 0.02405(9) Uani 1 2 d S . .
Sn2 Sn 0.5 1 0.5 0.03853(12) Uani 1 2 d S . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
C2 C1 O1 107.7(3) . .
C2 C1 Sn1 131.9(3) . .
O1 C1 Sn1 119.8(2) . .
C2 C1 K1 122.8(2) . .
O1 C1 K1 54.66(16) . .
Sn1 C1 K1 92.20(10) . .
C1 C2 C3 109.9(3) . .
C1 C2 H2 125.1 . .
C3 C2 H2 125.1 . .
C4 C3 C8 119.1(3) . .
C4 C3 C2 104.7(3) . .
C8 C3 C2 136.2(4) . .
C3 C4 O1 110.5(3) . .
C3 C4 C5 123.3(3) . .
O1 C4 C5 126.1(4) . .
C4 C5 C6 116.7(4) . .
C4 C5 H5 121.6 . .
C6 C5 H5 121.6 . .
C7 C6 C5 121.3(4) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C8 121.6(4) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C7 C8 C3 118.0(4) . .
C7 C8 H8 121 . .
C3 C8 H8 121 . .
C10 C9 O2 107.5(3) . .
C10 C9 Sn1 133.0(3) . .
O2 C9 Sn1 119.5(2) . .
C9 C10 C11 110.5(3) . .
C9 C10 H10 124.8 . .
C11 C10 H10 124.8 . .
C12 C11 C16 118.1(3) . .
C12 C11 C10 104.2(3) . .
C16 C11 C10 137.6(3) . .
C11 C12 O2 110.7(3) . .
C11 C12 C13 123.3(4) . .
O2 C12 C13 126.0(4) . .
C14 C13 C12 117.0(4) . .
C14 C13 H13 121.5 . .
C12 C13 H13 121.5 . .
C13 C14 C15 121.2(4) . .
C13 C14 H14 119.4 . .
C15 C14 H14 119.4 . .
C16 C15 C14 120.9(4) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C15 C16 C11 119.5(4) . .
C15 C16 H16 120.2 . .
C11 C16 H16 120.2 . .
C18 C17 O3F 11(2) . .
C18 C17 O3 108.1(7) . .
O3F C17 O3 108.8(13) . .
C18 C17 C18F 104.9(19) . .
O3F C17 C18F 108.2(10) . .
O3 C17 C18F 13.0(19) . .
C18 C17 Sn1 128.6(9) . .
O3F C17 Sn1 126.8(10) . .
O3 C17 Sn1 123.4(5) . .
C18F C17 Sn1 124.9(12) . .
C18 C17 K1 112.2(11) . .
O3F C17 K1 102.5(13) . .
O3 C17 K1 60.8(5) . .
C18F C17 K1 73.8(15) . .
Sn1 C17 K1 94.38(11) . .
C17 O3 C20 107.1(9) . .
C17 O3 K1 94.6(6) . .
C20 O3 K1 106.0(6) . .
C17 C18 C19 110.5(15) . .
C17 C18 H18 124.8 . .
C19 C18 H18 124.8 . .
C17 O3F C19 106.8(15) . .
C17 C18F C20 108(3) . .
C17 C18F K1 81.6(14) . .
C20 C18F K1 93.0(15) . .
C17 C18F H18F 125.9 . .
C20 C18F H18F 125.9 . .
K1 C18F H18F 94.6 . .
C20 C19 C24 120.5(4) . .
C20 C19 C18 105.5(9) . .
C24 C19 C18 133.9(10) . .
C20 C19 O3F 106.9(10) . .
C24 C19 O3F 131.9(10) . .
C18 C19 O3F 11(2) . .
C19 C20 C18F 107(2) . .
C19 C20 C21 120.1(5) . .
C18F C20 C21 132(2) . .
C19 C20 O3 108.2(7) . .
C18F C20 O3 12.7(18) . .
C21 C20 O3 131.5(8) . .
C22 C21 C20 118.2(6) . .
C22 C21 H21 120.9 . .
C20 C21 H21 120.9 . .
C23 C22 C21 122.0(6) . .
C23 C22 H22 119 . .
C21 C22 H22 119 . .
C22 C23 C24 121.2(6) . .
C22 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
C23 C24 C19 118.0(6) . .
C23 C24 H24 121 . .
C19 C24 H24 121 . .
C25 O4 C28 107.4(6) . .
C25 O4 K1 114.5(6) . .
C28 O4 K1 134.9(5) . .
O4 C25 C26 107.7(6) . .
O4 C25 K1 43.6(4) . .
C26 C25 K1 136.0(7) . .
O4 C25 H25A 110.2 . .
C26 C25 H25A 110.2 . .
K1 C25 H25A 68.8 . .
O4 C25 H25B 110.2 . .
C26 C25 H25B 110.2 . .
K1 C25 H25B 111.4 . .
H25A C25 H25B 108.5 . .
C25 C26 C27 104.2(6) . .
C25 C26 H26A 110.9 . .
C27 C26 H26A 110.9 . .
C25 C26 H26B 110.9 . .
C27 C26 H26B 110.9 . .
H26A C26 H26B 108.9 . .
C26 C27 C28 103.6(6) . .
C26 C27 H27A 111 . .
C28 C27 H27A 111 . .
C26 C27 H27B 111 . .
C28 C27 H27B 111 . .
H27A C27 H27B 109 . .
O4 C28 C27 103.2(6) . .
O4 C28 H28A 111.1 . .
C27 C28 H28A 111.1 . .
O4 C28 H28B 111.1 . .
C27 C28 H28B 111.1 . .
H28A C28 H28B 109.1 . .
C25F O4F C28F 111.3(15) . .
C25F O4F K1 115.7(16) . .
C28F O4F K1 126.0(17) . .
O4F C25F C26F 109.5(15) . .
O4F C25F H25C 109.8 . .
C26F C25F H25C 109.8 . .
O4F C25F H25D 109.8 . .
C26F C25F H25D 109.8 . .
H25C C25F H25D 108.2 . .
C25F C26F C27F 103.7(15) . .
C25F C26F H26C 111 . .
C27F C26F H26C 111 . .
C25F C26F H26D 111 . .
C27F C26F H26D 111 . .
H26C C26F H26D 109 . .
C28F C27F C26F 108.7(15) . .
C28F C27F H27C 109.9 . .
C26F C27F H27C 109.9 . .
C28F C27F H27D 109.9 . .
C26F C27F H27D 109.9 . .
H27C C27F H27D 108.3 . .
O4F C28F C27F 106.6(15) . .
O4F C28F H28C 110.4 . .
C27F C28F H28C 110.4 . .
O4F C28F H28D 110.4 . .
C27F C28F H28D 110.4 . .
H28C C28F H28D 108.6 . .
C32 O5 C29 103.5(8) . .
C32 O5 K1 115.2(9) . .
C29 O5 K1 108.9(9) . .
O5 C29 C30 106.0(8) . .
O5 C29 H29A 110.5 . .
C30 C29 H29A 110.5 . .
O5 C29 H29B 110.5 . .
C30 C29 H29B 110.5 . .
H29A C29 H29B 108.7 . .
C31 C30 C29 104.2(7) . .
C31 C30 H30A 110.9 . .
C29 C30 H30A 110.9 . .
C31 C30 H30B 110.9 . .
C29 C30 H30B 110.9 . .
H30A C30 H30B 108.9 . .
C30 C31 C32 103.7(7) . .
C30 C31 H31A 111 . .
C32 C31 H31A 111 . .
C30 C31 H31B 111 . .
C32 C31 H31B 111 . .
H31A C31 H31B 109 . .
O5 C32 C31 104.2(8) . .
O5 C32 H32A 110.9 . .
C31 C32 H32A 110.9 . .
O5 C32 H32B 110.9 . .
C31 C32 H32B 110.9 . .
H32A C32 H32B 108.9 . .
C32F O5F C29F 103.6(8) . .
C32F O5F K1 111.5(6) . .
C29F O5F K1 142.6(6) . .
O5F C29F C30F 103.4(8) . .
O5F C29F H29C 111.1 . .
C30F C29F H29C 111.1 . .
O5F C29F H29D 111.1 . .
C30F C29F H29D 111.1 . .
H29C C29F H29D 109 . .
C31F C30F C29F 104.5(8) . .
C31F C30F H30C 110.8 . .
C29F C30F H30C 110.8 . .
C31F C30F H30D 110.8 . .
C29F C30F H30D 110.8 . .
H30C C30F H30D 108.9 . .
C30F C31F C32F 106.9(10) . .
C30F C31F H31C 110.3 . .
C32F C31F H31C 110.3 . .
C30F C31F H31D 110.3 . .
C32F C31F H31D 110.3 . .
H31C C31F H31D 108.6 . .
O5F C32F C31F 108.7(10) . .
O5F C32F K1 46.1(4) . .
C31F C32F K1 133.1(10) . .
O5F C32F H32C 110 . .
C31F C32F H32C 110 . .
K1 C32F H32C 115.8 . .
O5F C32F H32D 110 . .
C31F C32F H32D 110 . .
K1 C32F H32D 64.9 . .
H32C C32F H32D 108.3 . .
O6 C33 C34 106.7(4) . .
O6 C33 H33A 110.4 . .
C34 C33 H33A 110.4 . .
O6 C33 H33B 110.4 . .
C34 C33 H33B 110.4 . .
H33A C33 H33B 108.6 . .
C35F C34 C35 34.9(14) . .
C35F C34 C33 99.1(11) . .
C35 C34 C33 105.1(5) . .
C35F C34 H34A 141.2 . .
C35 C34 H34A 110.7 . .
C33 C34 H34A 110.7 . .
C35F C34 H34B 81.6 . .
C35 C34 H34B 110.7 . .
C33 C34 H34B 110.7 . .
H34A C34 H34B 108.8 . .
C35F C34 H34C 111.9 . .
C35 C34 H34C 78.1 . .
C33 C34 H34C 111.9 . .
H34A C34 H34C 34 . .
H34B C34 H34C 132 . .
C35F C34 H34D 112 . .
C35 C34 H34D 134.7 . .
C33 C34 H34D 111.9 . .
H34A C34 H34D 79.7 . .
H34B C34 H34D 31.5 . .
H34C C34 H34D 109.6 . .
C36 C35 C34 106.2(7) . .
C36 C35 H35A 110.5 . .
C34 C35 H35A 110.5 . .
C36 C35 H35B 110.5 . .
C34 C35 H35B 110.5 . .
H35A C35 H35B 108.7 . .
C35 C36 O6 105.2(7) . .
C35 C36 H36A 110.7 . .
O6 C36 H36A 110.7 . .
C35 C36 H36B 110.7 . .
O6 C36 H36B 110.7 . .
H36A C36 H36B 108.8 . .
C36F C35F C34 107(2) . .
C36F C35F H35C 110.3 . .
C34 C35F H35C 110.3 . .
C36F C35F H35D 110.3 . .
C34 C35F H35D 110.3 . .
H35C C35F H35D 108.6 . .
O6 C36F C35F 113(2) . .
O6 C36F H36C 108.9 . .
C35F C36F H36C 108.9 . .
O6 C36F H36D 108.9 . .
C35F C36F H36D 108.9 . .
H36C C36F H36D 107.8 . .
C38 C37 O7 108.2(3) . .
C38 C37 Sn2 131.5(3) . .
O7 C37 Sn2 120.0(3) . .
C37 C38 C39 109.4(4) . .
C37 C38 H38 125.3 . .
C39 C38 H38 125.3 . .
C40 C39 C44 117.9(4) . .
C40 C39 C38 105.6(4) . .
C44 C39 C38 136.5(5) . .
C39 C40 O7 110.6(4) . .
C39 C40 C41 124.4(4) . .
O7 C40 C41 125.0(4) . .
C42 C41 C40 115.9(5) . .
C42 C41 H41 122 . .
C40 C41 H41 122 . .
C43 C42 C41 121.8(5) . .
C43 C42 K2 106.7(4) . 2_576
C41 C42 K2 95.5(3) . 2_576
C43 C42 H42 119.1 . .
C41 C42 H42 119.1 . .
K2 C42 H42 66.8 2_576 .
C42 C43 C44 121.8(5) . .
C42 C43 H43 119.1 . .
C44 C43 H43 119.1 . .
C43 C44 C39 118.1(5) . .
C43 C44 H44 121 . .
C39 C44 H44 121 . .
C46 C45 O8 106.3(4) . .
C46 C45 Sn2 132.3(3) . .
O8 C45 Sn2 120.8(3) . .
C46 C45 K2 120.0(3) . .
O8 C45 K2 55.31(18) . .
Sn2 C45 K2 94.30(13) . .
C45 C46 C47 111.2(4) . .
C45 C46 H46 124.4 . .
C47 C46 H46 124.4 . .
C48 C47 C52 117.5(4) . .
C48 C47 C46 105.5(4) . .
C52 C47 C46 136.9(4) . .
C49 C48 C47 124.3(4) . .
C49 C48 O8 126.5(4) . .
C47 C48 O8 109.2(4) . .
C49 C48 K2 102.3(3) . .
C47 C48 K2 115.7(3) . .
O8 C48 K2 46.98(18) . .
C48 C49 C50 116.6(4) . .
C48 C49 H49 121.7 . .
C50 C49 H49 121.7 . .
C51 C50 C49 120.6(5) . .
C51 C50 H50 119.7 . .
C49 C50 H50 119.7 . .
C52 C51 C50 121.6(5) . .
C52 C51 H51 119.2 . .
C50 C51 H51 119.2 . .
C51 C52 C47 119.3(4) . .
C51 C52 H52 120.3 . .
C47 C52 H52 120.3 . .
C54F C53 C54 111(4) . .
C54F C53 O9 6(5) . .
C54 C53 O9 111(4) . .
C54F C53 O9F 107(2) . .
C54 C53 O9F 9(4) . .
O9 C53 O9F 107(3) . .
C54F C53 Sn2 127.7(18) . .
C54 C53 Sn2 120(3) . .
O9 C53 Sn2 129(2) . .
O9F C53 Sn2 124.8(9) . .
C54F C53 K2 72.7(19) . .
C54 C53 K2 112(4) . .
O9 C53 K2 67(3) . .
O9F C53 K2 103.8(9) . .
Sn2 C53 K2 96.78(13) . .
C53 O9 C56 109(3) . .
C53 O9 K2 88(3) . .
C56 O9 K2 105(3) . .
C53 C54 C55 105(4) . .
C53 C54 H54 127.5 . .
C55 C54 H54 127.5 . .
C55 O9F C53 109.3(12) . .
C53 C54F C56 109(2) . .
C53 C54F K2 82.8(19) . .
C56 C54F K2 99(2) . .
C53 C54F H54F 125.5 . .
C56 C54F H54F 125.5 . .
K2 C54F H54F 88.4 . .
C56 C55 O9F 108.6(5) . .
C56 C55 C60 123.4(4) . .
O9F C55 C60 128.0(6) . .
C56 C55 C54 108.3(16) . .
O9F C55 C54 7(4) . .
C60 C55 C54 127.9(15) . .
C55 C56 C57 119.3(4) . .
C55 C56 O9 106.0(13) . .
C57 C56 O9 134.6(13) . .
C55 C56 C54F 105.5(10) . .
C57 C56 C54F 135.1(10) . .
O9 C56 C54F 5(4) . .
C58 C57 C56 117.7(5) . .
C58 C57 H57 121.2 . .
C56 C57 H57 121.2 . .
C59 C58 C57 121.4(4) . .
C59 C58 H58 119.3 . .
C57 C58 H58 119.3 . .
C60 C59 C58 122.2(4) . .
C60 C59 H59 118.9 . .
C58 C59 H59 118.9 . .
C59 C60 C55 116.0(4) . .
C59 C60 H60 122 . .
C55 C60 H60 122 . .
O10 C61 C62 107.2(7) . .
O10 C61 H61A 110.3 . .
C62 C61 H61A 110.3 . .
O10 C61 H61B 110.3 . .
C62 C61 H61B 110.3 . .
H61A C61 H61B 108.5 . .
C61 C62 C63 107.2(7) . .
C61 C62 H62A 110.3 . .
C63 C62 H62A 110.3 . .
C61 C62 H62B 110.3 . .
C63 C62 H62B 110.3 . .
H62A C62 H62B 108.5 . .
C62 C63 C64 103.2(7) . .
C62 C63 H63A 111.1 . .
C64 C63 H63A 111.1 . .
C62 C63 H63B 111.1 . .
C64 C63 H63B 111.1 . .
H63A C63 H63B 109.1 . .
O10 C64 C63 105.0(5) . .
O10 C64 H64A 110.7 . .
C63 C64 H64A 110.7 . .
O10 C64 H64B 110.7 . .
C63 C64 H64B 110.7 . .
H64A C64 H64B 108.8 . .
C65 O11 C68 107.6(7) . .
C65 O11 K2 126.8(8) . .
C68 O11 K2 118.1(9) . .
O11 C65 C66 104.4(8) . .
O11 C65 H65A 110.9 . .
C66 C65 H65A 110.9 . .
O11 C65 H65B 110.9 . .
C66 C65 H65B 110.9 . .
H65A C65 H65B 108.9 . .
C65 C66 C67 105.2(9) . .
C65 C66 H66A 110.7 . .
C67 C66 H66A 110.7 . .
C65 C66 H66B 110.7 . .
C67 C66 H66B 110.7 . .
H66A C66 H66B 108.8 . .
C68 C67 C66 103.3(8) . .
C68 C67 H67A 111.1 . .
C66 C67 H67A 111.1 . .
C68 C67 H67B 111.1 . .
C66 C67 H67B 111.1 . .
H67A C67 H67B 109.1 . .
O11 C68 C67 109.4(8) . .
O11 C68 K2 41.1(6) . .
C67 C68 K2 131.9(9) . .
O11 C68 H68A 109.8 . .
C67 C68 H68A 109.8 . .
K2 C68 H68A 115.9 . .
O11 C68 H68B 109.8 . .
C67 C68 H68B 109.8 . .
K2 C68 H68B 69.5 . .
H68A C68 H68B 108.3 . .
C65F O11F C68F 107.1(9) . .
C65F O11F K2 121.6(9) . .
C68F O11F K2 129.2(8) . .
C66F C65F O11F 107.4(11) . .
C66F C65F H65C 110.2 . .
O11F C65F H65C 110.2 . .
C66F C65F H65D 110.2 . .
O11F C65F H65D 110.2 . .
H65C C65F H65D 108.5 . .
C65F C66F C67F 108.5(11) . .
C65F C66F H66C 110 . .
C67F C66F H66C 110 . .
C65F C66F H66D 110 . .
C67F C66F H66D 110 . .
H66C C66F H66D 108.4 . .
C68F C67F C66F 103.4(11) . .
C68F C67F H67C 111.1 . .
C66F C67F H67C 111.1 . .
C68F C67F H67D 111.1 . .
C66F C67F H67D 111.1 . .
H67C C67F H67D 109.1 . .
C67F C68F O11F 109.6(11) . .
C67F C68F H68C 109.8 . .
O11F C68F H68C 109.8 . .
C67F C68F H68D 109.8 . .
O11F C68F H68D 109.8 . .
H68C C68F H68D 108.2 . .
C4 O1 C1 107.2(3) . .
C4 O1 K1 113.8(2) . .
C1 O1 K1 100.88(19) . .
C12 O2 C9 107.1(3) . .
C12 O2 K1 121.2(2) . .
C9 O2 K1 119.6(2) . .
C36F O6 C33 103.6(14) . .
C36F O6 C36 35.5(17) . .
C33 O6 C36 109.5(5) . .
C36F O6 K1 129.0(12) . .
C33 O6 K1 124.4(3) . .
C36 O6 K1 123.3(4) . .
C40 O7 C37 106.2(3) . .
C40 O7 K2 126.3(3) . .
C37 O7 K2 122.4(2) . .
C48 O8 C45 107.7(3) . .
C48 O8 K2 111.5(2) . .
C45 O8 K2 99.4(2) . .
C64 O10 C61 106.3(5) . .
C64 O10 K2 118.6(3) . .
C61 O10 K2 134.2(4) . .
O4 K1 O5F 83.1(2) . .
O4 K1 O2 89.15(19) . .
O5F K1 O2 168.84(15) . .
O4 K1 O6 88.7(2) . .
O5F K1 O6 80.89(17) . .
O2 K1 O6 90.99(11) . .
O4 K1 O1 95.9(2) . .
O5F K1 O1 99.54(15) . .
O2 K1 O1 89.18(8) . .
O6 K1 O1 175.40(10) . .
O4 K1 O3 163.4(3) . .
O5F K1 O3 112.0(2) . .
O2 K1 O3 74.9(2) . .
O6 K1 O3 87.1(3) . .
O1 K1 O3 88.5(3) . .
O4 K1 O4F 10.4(5) . .
O5F K1 O4F 93.3(5) . .
O2 K1 O4F 79.3(5) . .
O6 K1 O4F 92.4(7) . .
O1 K1 O4F 92.2(7) . .
O3 K1 O4F 154.2(5) . .
O4 K1 O5 96.3(3) . .
O5F K1 O5 27.86(18) . .
O2 K1 O5 162.61(17) . .
O6 K1 O5 105.58(19) . .
O1 K1 O5 73.88(17) . .
O3 K1 O5 100.3(3) . .
O4F K1 O5 104.7(6) . .
O4 K1 C18F 163.0(6) . .
O5F K1 C18F 112.4(5) . .
O2 K1 C18F 74.5(5) . .
O6 K1 C18F 87.0(8) . .
O1 K1 C18F 88.6(9) . .
O3 K1 C18F 0.4(8) . .
O4F K1 C18F 153.8(7) . .
O5 K1 C18F 100.7(6) . .
O4 K1 C17 153.7(2) . .
O5F K1 C17 115.51(15) . .
O2 K1 C17 74.56(8) . .
O6 K1 C17 111.61(10) . .
O1 K1 C17 64.03(8) . .
O3 K1 C17 24.6(3) . .
O4F K1 C17 144.4(6) . .
O5 K1 C17 94.04(17) . .
C18F K1 C17 24.6(8) . .
O4 K1 C1 95.6(2) . .
O5F K1 C1 123.87(15) . .
O2 K1 C1 64.73(8) . .
O6 K1 C1 155.18(11) . .
O1 K1 C1 24.46(7) . .
O3 K1 C1 81.8(3) . .
O4F K1 C1 88.3(6) . .
O5 K1 C1 98.22(18) . .
C18F K1 C1 81.7(8) . .
C17 K1 C1 58.90(8) . .
O4 K1 C32F 105.4(3) . .
O5F K1 C32F 22.5(2) . .
O2 K1 C32F 162.3(2) . .
O6 K1 C32F 79.5(3) . .
O1 K1 C32F 99.1(3) . .
O3 K1 C32F 89.6(3) . .
O4F K1 C32F 115.7(5) . .
O5 K1 C32F 27.8(3) . .
C18F K1 C32F 89.9(5) . .
C17 K1 C32F 94.9(3) . .
C1 K1 C32F 122.3(3) . .
O11 K2 O11F 11.8(4) . .
O11 K2 O10 90.1(3) . .
O11F K2 O10 80.7(3) . .
O11 K2 O8 84.1(3) . .
O11F K2 O8 94.8(3) . .
O10 K2 O8 165.86(12) . .
O11 K2 O7 173.5(2) . .
O11F K2 O7 167.8(3) . .
O10 K2 O7 94.89(11) . .
O8 K2 O7 92.03(9) . .
O11 K2 O9 107.0(11) . .
O11F K2 O9 101.9(11) . .
O10 K2 O9 102.3(5) . .
O8 K2 O9 91.7(5) . .
O7 K2 O9 67.8(11) . .
O11 K2 C54F 107.7(8) . .
O11F K2 C54F 102.6(8) . .
O10 K2 C54F 102.8(4) . .
O8 K2 C54F 91.2(4) . .
O7 K2 C54F 67.1(8) . .
O9 K2 C54F 0.9(16) . .
O11 K2 C53 104.2(2) . .
O11F K2 C53 104.2(3) . .
O10 K2 C53 127.29(12) . .
O8 K2 C53 66.76(10) . .
O7 K2 C53 69.42(9) . .
O9 K2 C53 25.0(5) . .
C54F K2 C53 24.5(4) . .
O11 K2 C42 100.2(3) . 2_576
O11F K2 C42 106.5(4) . 2_576
O10 K2 C42 86.42(13) . 2_576
O8 K2 C42 82.00(11) . 2_576
O7 K2 C42 84.43(15) . 2_576
O9 K2 C42 151.3(11) . 2_576
C54F K2 C42 150.5(7) . 2_576
C53 K2 C42 137.56(14) . 2_576
O11 K2 C45 109.3(3) . .
O11F K2 C45 119.8(3) . .
O10 K2 C45 157.54(12) . .
O8 K2 C45 25.24(9) . .
O7 K2 C45 66.81(9) . .
O9 K2 C45 83.3(6) . .
C54F K2 C45 82.6(4) . .
C53 K2 C45 60.19(10) . .
C42 K2 C45 79.19(13) 2_576 .
O11 K2 C48 77.0(3) . .
O11F K2 C48 88.8(3) . .
O10 K2 C48 144.36(12) . .
O8 K2 C48 21.52(9) . .
O7 K2 C48 101.12(9) . .
O9 K2 C48 113.2(5) . .
C54F K2 C48 112.7(4) . .
C53 K2 C48 88.26(11) . .
C42 K2 C48 64.01(11) 2_576 .
C45 K2 C48 38.80(11) . .
O11 K2 C68 20.8(3) . .
O11F K2 C68 19.8(4) . .
O10 K2 C68 95.8(2) . .
O8 K2 C68 83.2(3) . .
O7 K2 C68 153.5(2) . .
O9 K2 C68 86.2(11) . .
C54F K2 C68 86.9(8) . .
C53 K2 C68 84.83(19) . .
C42 K2 C68 120.4(3) 2_576 .
C45 K2 C68 106.3(2) . .
C48 K2 C68 83.8(3) . .
C9 Sn1 C9 180 2_665 .
C9 Sn1 C17 89.99(12) 2_665 2_665
C9 Sn1 C17 90.01(12) . 2_665
C9 Sn1 C17 90.01(12) 2_665 .
C9 Sn1 C17 89.99(12) . .
C17 Sn1 C17 180 2_665 .
C9 Sn1 C1 92.70(12) 2_665 2_665
C9 Sn1 C1 87.30(12) . 2_665
C17 Sn1 C1 92.14(12) 2_665 2_665
C17 Sn1 C1 87.86(12) . 2_665
C9 Sn1 C1 87.30(12) 2_665 .
C9 Sn1 C1 92.70(12) . .
C17 Sn1 C1 87.86(12) 2_665 .
C17 Sn1 C1 92.14(12) . .
C1 Sn1 C1 180.0000(10) 2_665 .
C9 Sn1 K1 61.07(8) 2_665 2_665
C9 Sn1 K1 118.93(8) . 2_665
C17 Sn1 K1 52.51(9) 2_665 2_665
C17 Sn1 K1 127.49(9) . 2_665
C1 Sn1 K1 54.38(9) 2_665 2_665
C1 Sn1 K1 125.62(9) . 2_665
C9 Sn1 K1 118.93(8) 2_665 .
C9 Sn1 K1 61.07(8) . .
C17 Sn1 K1 127.49(9) 2_665 .
C17 Sn1 K1 52.51(9) . .
C1 Sn1 K1 125.62(9) 2_665 .
C1 Sn1 K1 54.38(9) . .
K1 Sn1 K1 180 2_665 .
C37 Sn2 C37 180.000(2) . 2_676
C37 Sn2 C53 92.29(14) . 2_676
C37 Sn2 C53 87.71(14) 2_676 2_676
C37 Sn2 C53 87.71(14) . .
C37 Sn2 C53 92.29(14) 2_676 .
C53 Sn2 C53 180.0000(10) 2_676 .
C37 Sn2 C45 86.70(15) . 2_676
C37 Sn2 C45 93.30(15) 2_676 2_676
C53 Sn2 C45 92.51(15) 2_676 2_676
C53 Sn2 C45 87.49(15) . 2_676
C37 Sn2 C45 93.30(15) . .
C37 Sn2 C45 86.70(15) 2_676 .
C53 Sn2 C45 87.49(15) 2_676 .
C53 Sn2 C45 92.51(15) . .
C45 Sn2 C45 180.0000(10) 2_676 .
C37 Sn2 K2 64.81(11) . .
C37 Sn2 K2 115.19(11) 2_676 .
C53 Sn2 K2 129.57(11) 2_676 .
C53 Sn2 K2 50.43(11) . .
C45 Sn2 K2 127.36(10) 2_676 .
C45 Sn2 K2 52.64(10) . .
C37 Sn2 K2 115.19(11) . 2_676
C37 Sn2 K2 64.81(11) 2_676 2_676
C53 Sn2 K2 50.43(11) 2_676 2_676
C53 Sn2 K2 129.57(11) . 2_676
C45 Sn2 K2 52.64(10) 2_676 2_676
C45 Sn2 K2 127.36(10) . 2_676
K2 Sn2 K2 180 . 2_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.341(5) .
C1 O1 1.417(4) .
C1 Sn1 2.276(3) .
C1 K1 3.360(3) .
C2 C3 1.444(5) .
C2 H2 0.95 .
C3 C4 1.376(5) .
C3 C8 1.396(5) .
C4 O1 1.379(4) .
C4 C5 1.379(5) .
C5 C6 1.383(6) .
C5 H5 0.95 .
C6 C7 1.368(6) .
C6 H6 0.95 .
C7 C8 1.385(6) .
C7 H7 0.95 .
C8 H8 0.95 .
C9 C10 1.336(5) .
C9 O2 1.410(4) .
C9 Sn1 2.258(3) .
C10 C11 1.436(5) .
C10 H10 0.95 .
C11 C12 1.373(5) .
C11 C16 1.389(5) .
C12 O2 1.377(4) .
C12 C13 1.382(5) .
C13 C14 1.372(6) .
C13 H13 0.95 .
C14 C15 1.374(6) .
C14 H14 0.95 .
C15 C16 1.369(6) .
C15 H15 0.95 .
C16 H16 0.95 .
C17 C18 1.34(2) .
C17 O3F 1.37(2) .
C17 O3 1.370(16) .
C17 C18F 1.38(5) .
C17 Sn1 2.263(3) .
C17 K1 3.287(4) .
O3 C20 1.418(11) .
O3 K1 2.879(12) .
C18 C19 1.40(2) .
C18 H18 0.95 .
O3F C19 1.44(2) .
C18F C20 1.38(3) .
C18F K1 3.19(3) .
C18F H18F 0.95 .
C19 C20 1.368(6) .
C19 C24 1.383(6) .
C20 C21 1.390(6) .
C21 C22 1.355(9) .
C21 H21 0.95 .
C22 C23 1.340(10) .
C22 H22 0.95 .
C23 C24 1.373(9) .
C23 H23 0.95 .
C24 H24 0.95 .
O4 C25 1.409(7) .
O4 C28 1.427(6) .
O4 K1 2.608(8) .
C25 C26 1.500(8) .
C25 K1 3.441(10) .
C25 H25A 0.99 .
C25 H25B 0.99 .
C26 C27 1.501(8) .
C26 H26A 0.99 .
C26 H26B 0.99 .
C27 C28 1.505(7) .
C27 H27A 0.99 .
C27 H27B 0.99 .
C28 H28A 0.99 .
C28 H28B 0.99 .
O4F C25F 1.401(17) .
O4F C28F 1.416(16) .
O4F K1 2.91(2) .
C25F C26F 1.488(17) .
C25F H25C 0.99 .
C25F H25D 0.99 .
C26F C27F 1.498(19) .
C26F H26C 0.99 .
C26F H26D 0.99 .
C27F C28F 1.472(18) .
C27F H27C 0.99 .
C27F H27D 0.99 .
C28F H28C 0.99 .
C28F H28D 0.99 .
O5 C32 1.412(9) .
O5 C29 1.444(9) .
O5 K1 2.983(9) .
C29 C30 1.521(9) .
C29 H29A 0.99 .
C29 H29B 0.99 .
C30 C31 1.497(9) .
C30 H30A 0.99 .
C30 H30B 0.99 .
C31 C32 1.533(9) .
C31 H31A 0.99 .
C31 H31B 0.99 .
C32 H32A 0.99 .
C32 H32B 0.99 .
O5F C32F 1.386(13) .
O5F C29F 1.394(12) .
O5F K1 2.611(5) .
C29F C30F 1.570(15) .
C29F H29C 0.99 .
C29F H29D 0.99 .
C30F C31F 1.361(13) .
C30F H30C 0.99 .
C30F H30D 0.99 .
C31F C32F 1.453(14) .
C31F H31C 0.99 .
C31F H31D 0.99 .
C32F K1 3.374(12) .
C32F H32C 0.99 .
C32F H32D 0.99 .
C33 O6 1.394(5) .
C33 C34 1.517(7) .
C33 H33A 0.99 .
C33 H33B 0.99 .
C34 C35F 1.45(2) .
C34 C35 1.497(11) .
C34 H34A 0.99 .
C34 H34B 0.99 .
C34 H34C 0.99 .
C34 H34D 0.99 .
C35 C36 1.446(14) .
C35 H35A 0.99 .
C35 H35B 0.99 .
C36 O6 1.538(11) .
C36 H36A 0.99 .
C36 H36B 0.99 .
C35F C36F 1.33(3) .
C35F H35C 0.99 .
C35F H35D 0.99 .
C36F O6 1.27(3) .
C36F H36C 0.99 .
C36F H36D 0.99 .
C37 C38 1.339(5) .
C37 O7 1.425(5) .
C37 Sn2 2.251(4) .
C38 C39 1.425(6) .
C38 H38 0.95 .
C39 C40 1.372(6) .
C39 C44 1.417(6) .
C40 O7 1.375(5) .
C40 C41 1.392(6) .
C41 C42 1.374(7) .
C41 H41 0.95 .
C42 C43 1.372(8) .
C42 K2 3.284(5) 2_576
C42 H42 0.95 .
C43 C44 1.379(8) .
C43 H43 0.95 .
C44 H44 0.95 .
C45 C46 1.341(5) .
C45 O8 1.432(5) .
C45 Sn2 2.273(4) .
C45 K2 3.312(4) .
C46 C47 1.418(6) .
C46 H46 0.95 .
C47 C48 1.383(5) .
C47 C52 1.401(6) .
C48 C49 1.376(6) .
C48 O8 1.385(5) .
C48 K2 3.513(4) .
C49 C50 1.389(7) .
C49 H49 0.95 .
C50 C51 1.384(6) .
C50 H50 0.95 .
C51 C52 1.366(6) .
C51 H51 0.95 .
C52 H52 0.95 .
C53 C54F 1.35(2) .
C53 C54 1.35(3) .
C53 O9 1.36(3) .
C53 O9F 1.378(12) .
C53 Sn2 2.266(4) .
C53 K2 3.226(5) .
O9 C56 1.42(6) .
O9 K2 2.98(6) .
C54 C55 1.48(8) .
C54 H54 0.95 .
O9F C55 1.38(2) .
C54F C56 1.44(4) .
C54F K2 3.10(4) .
C54F H54F 0.95 .
C55 C56 1.366(5) .
C55 C60 1.389(5) .
C56 C57 1.395(6) .
C57 C58 1.381(7) .
C57 H57 0.95 .
C58 C59 1.367(7) .
C58 H58 0.95 .
C59 C60 1.366(6) .
C59 H59 0.95 .
C60 H60 0.95 .
C61 O10 1.421(7) .
C61 C62 1.435(11) .
C61 H61A 0.99 .
C61 H61B 0.99 .
C62 C63 1.437(10) .
C62 H62A 0.99 .
C62 H62B 0.99 .
C63 C64 1.498(9) .
C63 H63A 0.99 .
C63 H63B 0.99 .
C64 O10 1.377(6) .
C64 H64A 0.99 .
C64 H64B 0.99 .
O11 C65 1.420(8) .
O11 C68 1.424(8) .
O11 K2 2.634(11) .
C65 C66 1.496(9) .
C65 H65A 0.99 .
C65 H65B 0.99 .
C66 C67 1.514(9) .
C66 H66A 0.99 .
C66 H66B 0.99 .
C67 C68 1.482(8) .
C67 H67A 0.99 .
C67 H67B 0.99 .
C68 K2 3.535(13) .
C68 H68A 0.99 .
C68 H68B 0.99 .
O11F C65F 1.422(13) .
O11F C68F 1.436(14) .
O11F K2 2.663(11) .
C65F C66F 1.418(15) .
C65F H65C 0.99 .
C65F H65D 0.99 .
C66F C67F 1.501(16) .
C66F H66C 0.99 .
C66F H66D 0.99 .
C67F C68F 1.405(14) .
C67F H67C 0.99 .
C67F H67D 0.99 .
C68F H68C 0.99 .
C68F H68D 0.99 .
O1 K1 2.791(3) .
O2 K1 2.714(3) .
O6 K1 2.718(3) .
O7 K2 2.830(3) .
O8 K2 2.761(3) .
O10 K2 2.674(4) .
K2 C42 3.284(5) 2_576
Sn1 C9 2.258(3) 2_665
Sn1 C17 2.263(3) 2_665
Sn1 C1 2.276(3) 2_665
Sn1 K1 4.1302(9) 2_665
Sn2 C37 2.251(4) 2_676
Sn2 C53 2.266(4) 2_676
Sn2 C45 2.273(4) 2_676
Sn2 K2 4.1553(11) 2_676
