#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:44:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178579 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/89/4068937.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_4068937
loop_
_publ_author_name
'Chandrasekhar, Vadapalli'
'Thirumoorthi, Ramalingam'
_publ_contact_author             'Vadapalli Chandrasekhar'
_publ_section_title
;
 Reactions of 3,5-Pyrazoledicarboxylic Acid with Organotin Chlorides and
 Oxides. Coordination Polymers Containing Organotin Macrocycles
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2096
_journal_paper_doi               10.1021/om8011739
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C200 H212 N8 O44 Sn18'
_chemical_formula_weight         5568.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 104.570(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   21.680(5)
_cell_length_b                   16.662(5)
_cell_length_c                   30.386(5)
_cell_measurement_temperature    100(2)
_cell_volume                     10623(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            55284
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    2.146
_exptl_absorpt_correction_T_max  0.6735
_exptl_absorpt_correction_T_min  0.5653
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.646
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1211
_refine_ls_number_reflns         18723
_refine_ls_number_restraints     1131
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0670P)²+63.8670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                14532
_reflns_number_total             18723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8011739_si_002.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4068937
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.30694(3) 0.09818(4) 0.77310(2) 0.02634(16) Uani 1 1 d U . .
Sn2 Sn 0.40270(3) 0.07795(4) 0.922352(19) 0.02074(15) Uani 1 1 d U . .
Sn3 Sn 0.37356(3) 0.15464(4) 1.036733(19) 0.01944(14) Uani 1 1 d U . .
Sn4 Sn 0.96859(3) 0.68151(3) 0.040125(19) 0.01917(14) Uani 1 1 d U . .
Sn5 Sn 0.89646(3) 0.52240(4) 0.066525(19) 0.01878(14) Uani 1 1 d U . .
Sn6 Sn 0.86462(3) 0.56610(4) -0.060385(19) 0.01926(14) Uani 1 1 d U . .
Sn7 Sn 0.99632(3) 0.65564(3) -0.060400(19) 0.01892(14) Uani 1 1 d U . .
Sn8 Sn 1.12340(3) 0.61048(4) 0.015887(19) 0.01927(14) Uani 1 1 d U . .
Sn9 Sn 1.05024(3) 0.54935(4) 0.111961(19) 0.01945(14) Uani 1 1 d U . .
N1 N 0.3964(3) 0.0519(4) 0.8089(2) 0.0197(15) Uani 1 1 d U . .
N2 N 0.4209(3) 0.0354(4) 0.8531(2) 0.0204(15) Uani 1 1 d U . .
N3 N 0.3173(4) 0.1557(5) 0.9292(2) 0.0257(16) Uani 1 1 d U . .
N4 N 0.3135(3) 0.1844(5) 0.9700(2) 0.0252(16) Uani 1 1 d U . .
O1 O 0.3585(3) 0.0652(4) 0.72104(19) 0.0280(14) Uani 1 1 d U . .
O2 O 0.4496(3) 0.0164(4) 0.71076(19) 0.0316(15) Uani 1 1 d U . .
O3 O 0.4910(3) -0.0012(4) 0.93643(18) 0.0232(13) Uani 1 1 d U . .
O4 O 0.5501(3) -0.0844(4) 0.90617(18) 0.0251(14) Uani 1 1 d U . .
O5 O 0.3074(3) 0.1193(4) 0.84376(19) 0.0279(14) Uani 1 1 d U . .
O6 O 0.2102(3) 0.1727(5) 0.8199(2) 0.044(2) Uani 1 1 d U . .
O7 O 0.2054(3) 0.3132(4) 1.0052(2) 0.0343(16) Uani 1 1 d U . .
O8 O 0.2911(3) 0.2445(4) 1.04305(19) 0.0272(14) Uani 1 1 d U . .
O9 O 0.4247(3) 0.0952(4) 0.99607(19) 0.0274(14) Uani 1 1 d U . .
H9 H 0.4638 0.0719 1.0124 0.033 Uiso 1 1 calc R . .
O10 O 0.9643(3) 0.5218(4) 0.12862(19) 0.0252(13) Uani 1 1 d U . .
H101 H 0.9578 0.5114 0.1579 0.030 Uiso 1 1 calc R . .
O11 O 0.8873(3) 0.6476(3) 0.06202(19) 0.0231(13) Uani 1 1 d U . .
H102 H 0.8548 0.6807 0.0682 0.028 Uiso 1 1 calc R . .
O12 O 0.8552(3) 0.5078(3) -0.00400(19) 0.0198(12) Uani 1 1 d U . .
O13 O 0.9814(3) 0.5590(3) 0.05067(18) 0.0150(11) Uani 1 1 d U . .
O14 O 1.0345(3) 0.6731(3) 0.10356(19) 0.0236(12) Uani 1 1 d U . .
H103 H 1.0528 0.7153 0.1237 0.028 Uiso 1 1 calc R . .
O15 O 1.1196(3) 0.5551(3) 0.07449(19) 0.0210(12) Uani 1 1 d U . .
O16 O 1.0432(3) 0.6780(3) 0.00727(18) 0.0199(11) Uani 1 1 d U . .
O17 O 1.0804(3) 0.5954(3) -0.05341(19) 0.0219(12) Uani 1 1 d U . .
O18 O 0.9218(3) 0.6565(3) -0.02829(18) 0.0205(11) Uani 1 1 d U . .
O19 O 0.9366(3) 0.5710(3) -0.09521(18) 0.0197(12) Uani 1 1 d U . .
O20 O 0.0895(5) 0.2402(6) 0.8095(4) 0.088(3) Uani 1 1 d U . .
H20 H 0.0620 0.2275 0.8234 0.131 Uiso 1 1 calc R . .
O21 O 0.0180(5) 0.7872(6) 0.1616(3) 0.085(3) Uani 1 1 d . . .
O22 O 0.1378(9) 1.0003(8) 0.8433(6) 0.161(5) Uani 1 1 d U . .
C1 C 0.5090(4) -0.0327(5) 0.9027(3) 0.0190(17) Uani 1 1 d U . .
C2 C 0.4749(4) -0.0058(5) 0.8569(3) 0.0190(17) Uani 1 1 d U . .
C3 C 0.4870(4) -0.0156(5) 0.8136(3) 0.0194(17) Uani 1 1 d U . .
H3 H 0.5219 -0.0417 0.8060 0.023 Uiso 1 1 calc R . .
C4 C 0.4352(4) 0.0225(5) 0.7850(3) 0.0215(18) Uani 1 1 d U . .
C5 C 0.4146(4) 0.0349(6) 0.7351(3) 0.0244(19) Uani 1 1 d U . .
C6 C 0.2574(4) 0.1576(6) 0.8506(3) 0.029(2) Uani 1 1 d U . .
C7 C 0.2654(4) 0.1815(6) 0.8984(3) 0.026(2) Uani 1 1 d U . .
C8 C 0.2278(4) 0.2276(6) 0.9195(3) 0.025(2) Uani 1 1 d U . .
H8 H 0.1885 0.2531 0.9058 0.030 Uiso 1 1 calc R . .
C9 C 0.2602(4) 0.2281(5) 0.9648(3) 0.0222(18) Uani 1 1 d U . .
C10 C 0.2508(4) 0.2654(5) 1.0070(3) 0.0244(19) Uani 1 1 d U . .
C11 C 0.2323(5) 0.0132(7) 0.7525(3) 0.036(2) Uani 1 1 d U . .
H11A H 0.2498 -0.0365 0.7426 0.043 Uiso 1 1 calc R . .
H11B H 0.2154 -0.0005 0.7790 0.043 Uiso 1 1 calc R . .
C12 C 0.1786(5) 0.0425(6) 0.7147(3) 0.032(2) Uani 1 1 d U . .
C13 C 0.1845(5) 0.0449(6) 0.6693(3) 0.036(2) Uani 1 1 d U . .
H13 H 0.2237 0.0303 0.6628 0.043 Uiso 1 1 calc R . .
C14 C 0.1338(5) 0.0682(6) 0.6346(3) 0.039(2) Uani 1 1 d U . .
H14 H 0.1385 0.0705 0.6043 0.047 Uiso 1 1 calc R . .
C15 C 0.0765(5) 0.0883(6) 0.6431(4) 0.042(2) Uani 1 1 d U . .
H15 H 0.0407 0.1014 0.6189 0.051 Uiso 1 1 calc R . .
C16 C 0.0722(5) 0.0888(7) 0.6875(4) 0.043(3) Uani 1 1 d U . .
H16 H 0.0336 0.1057 0.6940 0.052 Uiso 1 1 calc R . .
C17 C 0.1216(5) 0.0660(6) 0.7221(3) 0.033(2) Uani 1 1 d U . .
H17 H 0.1165 0.0662 0.7523 0.040 Uiso 1 1 calc R . .
C18 C 0.3008(5) 0.2181(6) 0.7497(3) 0.034(2) Uani 1 1 d U . .
H18A H 0.2914 0.2174 0.7161 0.041 Uiso 1 1 calc R . .
H18B H 0.2642 0.2441 0.7580 0.041 Uiso 1 1 calc R . .
C19 C 0.3580(6) 0.2683(6) 0.7672(3) 0.040(2) Uani 1 1 d U . .
C20 C 0.4102(6) 0.2645(7) 0.7466(4) 0.047(3) Uani 1 1 d U . .
H20A H 0.4084 0.2287 0.7220 0.056 Uiso 1 1 calc R . .
C21 C 0.4635(7) 0.3124(7) 0.7620(5) 0.060(3) Uani 1 1 d U . .
H21 H 0.4981 0.3088 0.7481 0.072 Uiso 1 1 calc R . .
C22 C 0.4667(7) 0.3660(7) 0.7979(5) 0.062(3) Uani 1 1 d U . .
H22 H 0.5024 0.4004 0.8081 0.074 Uiso 1 1 calc R . .
C23 C 0.4166(7) 0.3672(7) 0.8179(4) 0.059(3) Uani 1 1 d U . .
H23 H 0.4188 0.4021 0.8430 0.070 Uiso 1 1 calc R . .
C24 C 0.3627(7) 0.3197(6) 0.8031(4) 0.047(3) Uani 1 1 d U . .
H24 H 0.3291 0.3229 0.8179 0.057 Uiso 1 1 calc R . .
C25 C 0.3497(5) -0.0280(6) 0.9295(3) 0.0287(18) Uani 1 1 d U . .
H25A H 0.3679 -0.0507 0.9601 0.034 Uiso 1 1 calc R . .
H25B H 0.3053 -0.0119 0.9281 0.034 Uiso 1 1 calc R . .
C26 C 0.3480(5) -0.0907(6) 0.8964(3) 0.035(2) Uani 1 1 d U . .
C27 C 0.3948(5) -0.1500(6) 0.9031(3) 0.035(2) Uani 1 1 d U . .
H27 H 0.4277 -0.1500 0.9305 0.042 Uiso 1 1 calc R . .
C28 C 0.3945(5) -0.2091(6) 0.8708(4) 0.039(2) Uani 1 1 d U . .
H28 H 0.4269 -0.2490 0.8762 0.047 Uiso 1 1 calc R . .
C29 C 0.3469(6) -0.2096(6) 0.8309(4) 0.044(3) Uani 1 1 d U . .
H29 H 0.3462 -0.2503 0.8089 0.053 Uiso 1 1 calc R . .
C30 C 0.3000(6) -0.1508(7) 0.8229(4) 0.050(3) Uani 1 1 d U . .
H30 H 0.2677 -0.1508 0.7951 0.060 Uiso 1 1 calc R . .
C31 C 0.3001(6) -0.0918(6) 0.8554(4) 0.041(2) Uani 1 1 d U . .
H31 H 0.2676 -0.0521 0.8499 0.049 Uiso 1 1 calc R . .
C32 C 0.4462(4) 0.1891(5) 0.9118(3) 0.0235(17) Uani 1 1 d U . .
H32A H 0.4200 0.2135 0.8836 0.028 Uiso 1 1 calc R . .
H32B H 0.4441 0.2255 0.9372 0.028 Uiso 1 1 calc R . .
C33 C 0.5137(4) 0.1868(5) 0.9084(3) 0.0236(18) Uani 1 1 d U . .
C34 C 0.5261(5) 0.1951(6) 0.8659(3) 0.031(2) Uani 1 1 d U . .
H34 H 0.4917 0.1989 0.8395 0.037 Uiso 1 1 calc R . .
C35 C 0.5886(5) 0.1980(7) 0.8617(4) 0.046(3) Uani 1 1 d U . .
H35 H 0.5966 0.2067 0.8327 0.055 Uiso 1 1 calc R . .
C36 C 0.6384(5) 0.1885(7) 0.8991(4) 0.047(3) Uani 1 1 d U . .
H36 H 0.6810 0.1886 0.8960 0.056 Uiso 1 1 calc R . .
C37 C 0.6268(5) 0.1789(7) 0.9409(4) 0.042(2) Uani 1 1 d U . .
H37 H 0.6615 0.1733 0.9670 0.050 Uiso 1 1 calc R . .
C38 C 0.5647(5) 0.1772(6) 0.9454(3) 0.034(2) Uani 1 1 d U . .
H38 H 0.5573 0.1692 0.9746 0.041 Uiso 1 1 calc R . .
C39 C 0.3136(5) 0.0625(6) 1.0521(3) 0.0286(19) Uani 1 1 d U . .
H39A H 0.2712 0.0674 1.0305 0.034 Uiso 1 1 calc R . .
H39B H 0.3315 0.0100 1.0465 0.034 Uiso 1 1 calc R . .
C40 C 0.3045(4) 0.0615(6) 1.0987(3) 0.0268(19) Uani 1 1 d U . .
C41 C 0.3383(5) 0.0069(7) 1.1306(4) 0.041(3) Uani 1 1 d U . .
H41 H 0.3676 -0.0287 1.1223 0.050 Uiso 1 1 calc R . .
C42 C 0.3299(6) 0.0039(8) 1.1741(4) 0.057(3) Uani 1 1 d U . .
H42 H 0.3531 -0.0338 1.1954 0.069 Uiso 1 1 calc R . .
C43 C 0.2888(6) 0.0541(10) 1.1864(4) 0.067(4) Uani 1 1 d U . .
H43 H 0.2843 0.0531 1.2166 0.080 Uiso 1 1 calc R . .
C44 C 0.2532(7) 0.1070(9) 1.1554(5) 0.065(3) Uani 1 1 d U . .
H44 H 0.2220 0.1401 1.1634 0.078 Uiso 1 1 calc R . .
C45 C 0.2635(5) 0.1112(7) 1.1127(4) 0.045(3) Uani 1 1 d U . .
H45 H 0.2411 0.1504 1.0920 0.054 Uiso 1 1 calc R . .
C46 C 0.4334(4) 0.2565(6) 1.0599(3) 0.0291(19) Uani 1 1 d U . .
H46A H 0.4147 0.2875 1.0812 0.035 Uiso 1 1 calc R . .
H46B H 0.4756 0.2369 1.0773 0.035 Uiso 1 1 calc R . .
C47 C 0.4430(5) 0.3124(6) 1.0233(3) 0.030(2) Uani 1 1 d U . .
C48 C 0.3943(5) 0.3565(6) 0.9961(4) 0.041(3) Uani 1 1 d U . .
H48 H 0.3526 0.3522 1.0006 0.049 Uiso 1 1 calc R . .
C49 C 0.4043(6) 0.4078(7) 0.9617(4) 0.050(3) Uani 1 1 d U . .
H49 H 0.3695 0.4361 0.9427 0.060 Uiso 1 1 calc R . .
C50 C 0.4640(6) 0.4163(7) 0.9559(4) 0.051(3) Uani 1 1 d U . .
H50 H 0.4715 0.4518 0.9333 0.061 Uiso 1 1 calc R . .
C51 C 0.5134(6) 0.3737(7) 0.9827(4) 0.048(3) Uani 1 1 d U . .
H51 H 0.5553 0.3805 0.9790 0.058 Uiso 1 1 calc R . .
C52 C 0.5028(5) 0.3212(6) 1.0149(4) 0.037(2) Uani 1 1 d U . .
H52 H 0.5373 0.2899 1.0319 0.044 Uiso 1 1 calc R . .
C53 C 0.9493(5) 0.8079(5) 0.0412(3) 0.0283(19) Uani 1 1 d U . .
H53A H 0.9045 0.8148 0.0426 0.034 Uiso 1 1 calc R . .
H53B H 0.9766 0.8307 0.0695 0.034 Uiso 1 1 calc R . .
C54 C 0.9593(5) 0.8560(5) 0.0020(3) 0.032(2) Uani 1 1 d U . .
C55 C 1.0192(6) 0.8836(6) 0.0013(4) 0.049(3) Uani 1 1 d U . .
H55 H 1.0551 0.8701 0.0253 0.058 Uiso 1 1 calc R . .
C56 C 1.0265(8) 0.9296(7) -0.0335(6) 0.072(4) Uani 1 1 d U . .
H56 H 1.0680 0.9482 -0.0334 0.086 Uiso 1 1 calc R . .
C57 C 0.9763(10) 0.9504(8) -0.0690(5) 0.082(4) Uani 1 1 d U . .
H57 H 0.9830 0.9835 -0.0928 0.098 Uiso 1 1 calc R . .
C58 C 0.9178(8) 0.9238(7) -0.0698(5) 0.070(4) Uani 1 1 d U . .
H58 H 0.8829 0.9382 -0.0943 0.084 Uiso 1 1 calc R . .
C59 C 0.9075(6) 0.8742(6) -0.0343(4) 0.041(2) Uani 1 1 d U . .
H59 H 0.8663 0.8538 -0.0352 0.049 Uiso 1 1 calc R . .
C60 C 0.8139(5) 0.5060(6) 0.0922(4) 0.033(2) Uani 1 1 d U . .
H60A H 0.8275 0.5096 0.1258 0.040 Uiso 1 1 calc R . .
H60B H 0.7845 0.5514 0.0814 0.040 Uiso 1 1 calc R . .
C61 C 0.7772(5) 0.4294(6) 0.0799(3) 0.031(2) Uani 1 1 d U . .
C62 C 0.7256(5) 0.4215(9) 0.0423(4) 0.060(3) Uani 1 1 d U . .
H62 H 0.7125 0.4661 0.0227 0.072 Uiso 1 1 calc R . .
C63 C 0.6925(7) 0.3484(12) 0.0328(6) 0.092(5) Uani 1 1 d U . .
H63 H 0.6578 0.3427 0.0067 0.110 Uiso 1 1 calc R . .
C64 C 0.7111(11) 0.2873(14) 0.0612(8) 0.119(6) Uani 1 1 d U . .
H64 H 0.6890 0.2376 0.0555 0.142 Uiso 1 1 calc R . .
C65 C 0.7572(11) 0.2942(9) 0.0956(6) 0.098(5) Uani 1 1 d U . .
H65 H 0.7683 0.2487 0.1148 0.117 Uiso 1 1 calc R . .
C66 C 0.7931(7) 0.3634(7) 0.1074(4) 0.057(3) Uani 1 1 d U . .
H66 H 0.8277 0.3650 0.1338 0.069 Uiso 1 1 calc R . .
C67 C 0.7741(4) 0.5978(6) -0.1044(3) 0.033(2) Uani 1 1 d U . .
H67A H 0.7610 0.6511 -0.0954 0.039 Uiso 1 1 calc R . .
H67B H 0.7782 0.6018 -0.1360 0.039 Uiso 1 1 calc R . .
C68 C 0.7235(5) 0.5372(7) -0.1024(4) 0.044(2) Uani 1 1 d U . .
C69 C 0.6760(7) 0.5556(9) -0.0807(5) 0.076(4) Uani 1 1 d U . .
H69 H 0.6775 0.6056 -0.0655 0.092 Uiso 1 1 calc R . .
C70 C 0.6256(7) 0.5016(10) -0.0807(6) 0.088(5) Uani 1 1 d U . .
H70 H 0.5917 0.5166 -0.0678 0.106 Uiso 1 1 calc R . .
C71 C 0.6267(7) 0.4278(10) -0.0997(6) 0.079(4) Uani 1 1 d U . .
H71 H 0.5927 0.3915 -0.1004 0.094 Uiso 1 1 calc R . .
C72 C 0.6740(7) 0.4053(9) -0.1171(6) 0.077(4) Uani 1 1 d U . .
H72 H 0.6752 0.3525 -0.1287 0.093 Uiso 1 1 calc R . .
C73 C 0.7224(6) 0.4606(7) -0.1183(5) 0.059(3) Uani 1 1 d U . .
H73 H 0.7562 0.4438 -0.1309 0.071 Uiso 1 1 calc R . .
C74 C 0.9972(5) 0.7513(6) -0.1078(3) 0.032(2) Uani 1 1 d U . .
H74A H 0.9826 0.8017 -0.0964 0.039 Uiso 1 1 calc R . .
H74B H 1.0411 0.7596 -0.1109 0.039 Uiso 1 1 calc R . .
C75 C 0.9544(6) 0.7303(6) -0.1527(3) 0.037(2) Uani 1 1 d U . .
C76 C 0.8939(7) 0.7583(9) -0.1649(4) 0.084(5) Uani 1 1 d U . .
H76 H 0.8795 0.7926 -0.1445 0.100 Uiso 1 1 calc R . .
C77 C 0.8533(8) 0.7389(10) -0.2049(5) 0.104(6) Uani 1 1 d U . .
H77 H 0.8115 0.7607 -0.2125 0.125 Uiso 1 1 calc R . .
C78 C 0.8719(8) 0.6881(9) -0.2348(4) 0.080(5) Uani 1 1 d U . .
H78 H 0.8427 0.6724 -0.2623 0.097 Uiso 1 1 calc R . .
C79 C 0.9332(6) 0.6605(7) -0.2241(4) 0.049(3) Uani 1 1 d U . .
H79 H 0.9477 0.6278 -0.2451 0.059 Uiso 1 1 calc R . .
C80 C 0.9730(6) 0.6798(6) -0.1838(3) 0.041(2) Uani 1 1 d U . .
H80 H 1.0149 0.6584 -0.1764 0.049 Uiso 1 1 calc R . .
C81 C 1.2018(4) 0.6911(6) 0.0267(3) 0.031(2) Uani 1 1 d U . .
H81A H 1.2407 0.6626 0.0434 0.037 Uiso 1 1 calc R . .
H81B H 1.2082 0.7072 -0.0032 0.037 Uiso 1 1 calc R . .
C82 C 1.1939(5) 0.7636(6) 0.0521(4) 0.036(2) Uani 1 1 d U . .
C83 C 1.1958(5) 0.8388(7) 0.0347(4) 0.045(2) Uani 1 1 d U . .
H83 H 1.2004 0.8439 0.0045 0.054 Uiso 1 1 calc R . .
C84 C 1.1912(6) 0.9084(7) 0.0591(5) 0.051(3) Uani 1 1 d U . .
H84 H 1.1904 0.9597 0.0454 0.061 Uiso 1 1 calc R . .
C85 C 1.1877(6) 0.9011(7) 0.1046(5) 0.056(3) Uani 1 1 d U . .
H85 H 1.1880 0.9476 0.1228 0.067 Uiso 1 1 calc R . .
C86 C 1.1837(6) 0.8243(7) 0.1226(5) 0.058(3) Uani 1 1 d U . .
H86 H 1.1789 0.8186 0.1526 0.070 Uiso 1 1 calc R . .
C87 C 1.1867(5) 0.7575(7) 0.0970(4) 0.042(2) Uani 1 1 d U . .
H87 H 1.1838 0.7059 0.1097 0.051 Uiso 1 1 calc R . .
C88 C 1.1057(6) 0.5460(6) 0.1815(3) 0.040(2) Uani 1 1 d U . .
C89 C 1.1669(9) 0.5594(11) 0.1938(6) 0.028(4) Uiso 0.50 1 d PU A 1
C89' C 1.1152(14) 0.6198(16) 0.2085(9) 0.063(7) Uiso 0.50 1 d PU A 2
C90 C 1.1929(11) 0.6346(14) 0.1953(8) 0.044(5) Uiso 0.50 1 d PU A 1
C90' C 1.1622(15) 0.6777(18) 0.2077(11) 0.073(8) Uiso 0.50 1 d PU A 2
C91 C 1.2571(14) 0.6548(17) 0.2083(10) 0.066(7) Uiso 0.50 1 d PU A 1
C91' C 1.1628(18) 0.748(2) 0.2442(13) 0.099(10) Uiso 0.50 1 d PU A 2
C92 C 1.2936(15) 0.5888(19) 0.2202(11) 0.076(8) Uiso 0.50 1 d PU A 1
C92' C 1.1276(12) 0.7541(15) 0.2749(8) 0.053(6) Uiso 0.50 1 d PU A 2
C93 C 1.2770(14) 0.5054(17) 0.2189(10) 0.070(8) Uiso 0.50 1 d PU A 1
C93' C 1.0767(12) 0.6982(15) 0.2712(9) 0.053(6) Uiso 0.50 1 d PU A 2
C94 C 1.2068(13) 0.4920(15) 0.2046(9) 0.058(7) Uiso 0.50 1 d PU A 1
C94' C 1.0688(15) 0.6275(18) 0.2357(10) 0.075(8) Uiso 0.50 1 d PU A 2
C95 C 0.1323(14) 0.9225(12) 0.8564(9) 0.155(7) Uani 1 1 d U . .
H95A H 0.1545 0.8855 0.8400 0.186 Uiso 1 1 calc R . .
H95B H 0.0869 0.9066 0.8503 0.186 Uiso 1 1 calc R . .
C96 C 0.1628(10) 0.9214(12) 0.9062(8) 0.127(6) Uani 1 1 d U . .
H96A H 0.2068 0.9001 0.9130 0.152 Uiso 1 1 calc R . .
H96B H 0.1375 0.8903 0.9232 0.152 Uiso 1 1 calc R . .
C97 C 0.1617(10) 1.0095(12) 0.9159(8) 0.120(5) Uani 1 1 d U . .
H97A H 0.1453 1.0182 0.9431 0.144 Uiso 1 1 calc R . .
H97B H 0.2055 1.0313 0.9222 0.144 Uiso 1 1 calc R . .
C98 C 0.1203(11) 1.0522(13) 0.8763(8) 0.130(6) Uani 1 1 d U . .
H98A H 0.0745 1.0490 0.8755 0.156 Uiso 1 1 calc R . .
H98B H 0.1332 1.1087 0.8739 0.156 Uiso 1 1 calc R . .
C99 C 0.1017(9) 0.3234(9) 0.8142(7) 0.101(5) Uani 1 1 d U . .
H99A H 0.1182 0.3362 0.8468 0.121 Uiso 1 1 calc R . .
H99B H 0.0611 0.3528 0.8030 0.121 Uiso 1 1 calc R . .
C100 C 0.1469(11) 0.3512(10) 0.7897(8) 0.140(9) Uani 1 1 d U . .
H10A H 0.1889 0.3280 0.8034 0.210 Uiso 1 1 calc R . .
H10B H 0.1497 0.4099 0.7913 0.210 Uiso 1 1 calc R . .
H10C H 0.1328 0.3345 0.7578 0.210 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C18 Sn1 N1 119.3(3) . .
C18 Sn1 C11 123.5(4) . .
N1 Sn1 C11 116.1(3) . .
C18 Sn1 O5 99.4(3) . .
N1 Sn1 O5 77.0(2) . .
C11 Sn1 O5 102.3(3) . .
C18 Sn1 O1 89.7(3) . .
N1 Sn1 O1 73.5(2) . .
C11 Sn1 O1 96.2(3) . .
O5 Sn1 O1 149.9(2) . .
C32 Sn2 C25 174.0(3) . .
C32 Sn2 O9 92.8(2) . .
C25 Sn2 O9 89.4(2) . .
C32 Sn2 O3 98.5(2) . .
C25 Sn2 O3 87.2(3) . .
O9 Sn2 O3 85.8(2) . .
C32 Sn2 N3 85.5(2) . .
C25 Sn2 N3 89.5(2) . .
O9 Sn2 N3 78.9(2) . .
O3 Sn2 N3 164.4(2) . .
C32 Sn2 N2 87.0(2) . .
C25 Sn2 N2 93.3(2) . .
O9 Sn2 N2 156.2(2) . .
O3 Sn2 N2 70.7(2) . .
N3 Sn2 N2 124.7(2) . .
O9 Sn3 C39 103.3(3) . .
O9 Sn3 C46 101.6(2) . .
C39 Sn3 C46 147.9(3) . .
O9 Sn3 N4 80.8(2) . .
C39 Sn3 N4 96.5(3) . .
C46 Sn3 N4 107.3(3) . .
O9 Sn3 O8 149.6(2) . .
C39 Sn3 O8 85.6(3) . .
C46 Sn3 O8 83.1(3) . .
N4 Sn3 O8 69.2(2) . .
O9 Sn3 O4 79.9(2) . 3_657
C39 Sn3 O4 80.6(3) . 3_657
C46 Sn3 O4 84.1(3) . 3_657
N4 Sn3 O4 159.2(2) . 3_657
O8 Sn3 O4 130.53(19) . 3_657
O13 Sn4 O14 76.0(2) . .
O13 Sn4 O16 87.5(2) . .
O14 Sn4 O16 90.4(2) . .
O13 Sn4 O11 77.2(2) . .
O14 Sn4 O11 97.0(2) . .
O16 Sn4 O11 160.8(2) . .
O13 Sn4 O18 88.3(2) . .
O14 Sn4 O18 160.0(2) . .
O16 Sn4 O18 76.4(2) . .
O11 Sn4 O18 91.4(2) . .
O13 Sn4 C53 168.9(2) . .
O14 Sn4 C53 98.1(3) . .
O16 Sn4 C53 102.1(3) . .
O11 Sn4 C53 94.4(3) . .
O18 Sn4 C53 99.3(3) . .
O13 Sn4 Sn5 38.76(14) . .
O14 Sn4 Sn5 88.72(16) . .
O16 Sn4 Sn5 124.36(15) . .
O11 Sn4 Sn5 38.66(15) . .
O18 Sn4 Sn5 86.59(15) . .
C53 Sn4 Sn5 133.0(3) . .
O13 Sn4 Sn7 88.03(14) . .
O14 Sn4 Sn7 127.20(16) . .
O16 Sn4 Sn7 38.13(16) . .
O11 Sn4 Sn7 128.33(16) . .
O18 Sn4 Sn7 38.24(15) . .
C53 Sn4 Sn7 103.0(2) . .
Sn5 Sn4 Sn7 109.35(2) . .
O13 Sn4 Sn9 37.73(15) . .
O14 Sn4 Sn9 38.35(16) . .
O16 Sn4 Sn9 86.93(15) . .
O11 Sn4 Sn9 87.95(16) . .
O18 Sn4 Sn9 124.50(15) . .
C53 Sn4 Sn9 136.1(3) . .
Sn5 Sn4 Sn9 60.40(2) . .
Sn7 Sn4 Sn9 109.60(2) . .
O10 Sn5 O17 91.1(2) . 3_765
O10 Sn5 O11 95.6(2) . .
O17 Sn5 O11 161.0(2) 3_765 .
O10 Sn5 O13 75.5(2) . .
O17 Sn5 O13 87.9(2) 3_765 .
O11 Sn5 O13 76.7(2) . .
O10 Sn5 O12 159.9(2) . .
O17 Sn5 O12 76.1(2) 3_765 .
O11 Sn5 O12 92.3(2) . .
O13 Sn5 O12 88.4(2) . .
O10 Sn5 C60 97.6(3) . .
O17 Sn5 C60 102.3(3) 3_765 .
O11 Sn5 C60 94.4(3) . .
O13 Sn5 C60 168.0(3) . .
O12 Sn5 C60 100.1(3) . .
O10 Sn5 Sn4 87.38(17) . .
O17 Sn5 Sn4 124.12(16) 3_765 .
O11 Sn5 Sn4 38.97(15) . .
O13 Sn5 Sn4 38.00(14) . .
O12 Sn5 Sn4 87.20(16) . .
C60 Sn5 Sn4 133.3(3) . .
O10 Sn5 Sn8 127.93(16) . 3_765
O17 Sn5 Sn8 38.17(16) 3_765 3_765
O11 Sn5 Sn8 128.90(16) . 3_765
O13 Sn5 Sn8 88.59(14) . 3_765
O12 Sn5 Sn8 37.93(15) . 3_765
C60 Sn5 Sn8 103.3(3) . 3_765
Sn4 Sn5 Sn8 109.70(3) . 3_765
O12 Sn6 O18 97.4(2) . .
O12 Sn6 O19 133.8(2) . .
O18 Sn6 O19 76.9(2) . .
O12 Sn6 O15 76.6(2) . 3_765
O18 Sn6 O15 134.0(2) . 3_765
O19 Sn6 O15 75.8(2) . 3_765
O12 Sn6 C67 112.0(3) . .
O18 Sn6 C67 117.9(3) . .
O19 Sn6 C67 110.9(3) . .
O15 Sn6 C67 106.2(3) 3_765 .
O12 Sn6 Sn8 38.82(15) . 3_765
O18 Sn6 Sn8 119.96(16) . 3_765
O19 Sn6 Sn8 104.83(15) . 3_765
O15 Sn6 Sn8 37.92(15) 3_765 3_765
C67 Sn6 Sn8 116.8(3) . 3_765
O12 Sn6 Sn7 120.02(16) . .
O18 Sn6 Sn7 39.20(15) . .
O19 Sn6 Sn7 37.77(15) . .
O15 Sn6 Sn7 104.70(16) 3_765 .
C67 Sn6 Sn7 123.9(3) . .
Sn8 Sn6 Sn7 116.44(3) 3_765 .
O19 Sn7 O17 98.6(2) . .
O19 Sn7 O16 136.8(2) . .
O17 Sn7 O16 77.5(2) . .
O19 Sn7 O18 77.3(2) . .
O17 Sn7 O18 136.8(2) . .
O16 Sn7 O18 77.3(2) . .
O19 Sn7 C74 106.2(3) . .
O17 Sn7 C74 106.0(3) . .
O16 Sn7 C74 116.3(3) . .
O18 Sn7 C74 116.5(3) . .
O19 Sn7 Sn8 122.27(16) . .
O17 Sn7 Sn8 39.61(16) . .
O16 Sn7 Sn8 38.11(15) . .
O18 Sn7 Sn8 106.77(16) . .
C74 Sn7 Sn8 120.4(3) . .
O19 Sn7 Sn6 39.35(15) . .
O17 Sn7 Sn6 122.65(17) . .
O16 Sn7 Sn6 107.16(15) . .
O18 Sn7 Sn6 38.06(16) . .
C74 Sn7 Sn6 120.0(3) . .
Sn8 Sn7 Sn6 119.39(3) . .
O19 Sn7 Sn4 109.54(15) . .
O17 Sn7 Sn4 109.55(15) . .
O16 Sn7 Sn4 38.56(15) . .
O18 Sn7 Sn4 38.79(16) . .
C74 Sn7 Sn4 124.0(3) . .
Sn8 Sn7 Sn4 71.59(2) . .
Sn6 Sn7 Sn4 72.02(2) . .
O15 Sn8 O16 98.2(2) . .
O15 Sn8 O12 77.3(2) . 3_765
O16 Sn8 O12 136.4(2) . 3_765
O15 Sn8 O17 136.3(2) . .
O16 Sn8 O17 77.7(2) . .
O12 Sn8 O17 76.9(2) 3_765 .
O15 Sn8 C81 111.1(3) . .
O16 Sn8 C81 107.2(3) . .
O12 Sn8 C81 114.9(3) 3_765 .
O17 Sn8 C81 111.6(3) . .
O15 Sn8 Sn7 121.57(16) . .
O16 Sn8 Sn7 39.33(16) . .
O12 Sn8 Sn7 106.57(16) 3_765 .
O17 Sn8 Sn7 38.55(15) . .
C81 Sn8 Sn7 118.1(3) . .
O15 Sn8 Sn6 39.79(16) . 3_765
O16 Sn8 Sn6 122.41(15) . 3_765
O12 Sn8 Sn6 37.65(15) 3_765 3_765
O17 Sn8 Sn6 106.32(16) . 3_765
C81 Sn8 Sn6 122.4(3) . 3_765
Sn7 Sn8 Sn6 118.74(2) . 3_765
O15 Sn8 Sn5 109.63(16) . 3_765
O16 Sn8 Sn5 109.32(16) . 3_765
O12 Sn8 Sn5 38.82(15) 3_765 3_765
O17 Sn8 Sn5 38.09(15) . 3_765
C81 Sn8 Sn5 119.3(3) . 3_765
Sn7 Sn8 Sn5 71.58(2) . 3_765
Sn6 Sn8 Sn5 71.70(3) 3_765 3_765
O13 Sn9 O14 75.9(2) . .
O13 Sn9 O10 75.7(2) . .
O14 Sn9 O10 96.7(2) . .
O13 Sn9 O15 87.8(2) . .
O14 Sn9 O15 90.4(2) . .
O10 Sn9 O15 159.7(2) . .
O13 Sn9 O19 88.2(2) . 3_765
O14 Sn9 O19 159.3(2) . 3_765
O10 Sn9 O19 91.9(2) . 3_765
O15 Sn9 O19 75.7(2) . 3_765
O13 Sn9 C88 168.2(3) . .
O14 Sn9 C88 100.3(3) . .
O10 Sn9 C88 93.9(3) . .
O15 Sn9 C88 103.5(3) . .
O19 Sn9 C88 97.9(3) 3_765 .
O13 Sn9 Sn4 37.61(15) . .
O14 Sn9 Sn4 38.34(16) . .
O10 Sn9 Sn4 86.80(16) . .
O15 Sn9 Sn4 87.07(15) . .
O19 Sn9 Sn4 124.09(15) 3_765 .
C88 Sn9 Sn4 138.0(3) . .
C4 N1 N2 108.9(6) . .
C4 N1 Sn1 118.4(4) . .
N2 N1 Sn1 132.0(5) . .
C2 N2 N1 108.0(5) . .
C2 N2 Sn2 114.8(4) . .
N1 N2 Sn2 136.2(5) . .
C7 N3 N4 107.0(6) . .
C7 N3 Sn2 131.9(4) . .
N4 N3 Sn2 121.1(5) . .
C9 N4 N3 109.6(6) . .
C9 N4 Sn3 122.0(4) . .
N3 N4 Sn3 127.9(5) . .
C5 O1 Sn1 117.6(4) . .
C1 O3 Sn2 119.6(4) . .
C1 O4 Sn3 139.9(4) . 3_657
C6 O5 Sn1 115.7(4) . .
C10 O8 Sn3 118.1(4) . .
Sn3 O9 Sn2 130.6(3) . .
Sn3 O9 H9 114.7 . .
Sn2 O9 H9 114.7 . .
Sn5 O10 Sn9 104.3(2) . .
Sn5 O10 H101 127.8 . .
Sn9 O10 H101 127.8 . .
Sn5 O11 Sn4 102.4(2) . .
Sn5 O11 H102 128.8 . .
Sn4 O11 H102 128.8 . .
Sn6 O12 Sn8 103.5(2) . 3_765
Sn6 O12 Sn5 134.0(3) . .
Sn8 O12 Sn5 103.2(2) 3_765 .
Sn4 O13 Sn9 104.7(2) . .
Sn4 O13 Sn5 103.2(2) . .
Sn9 O13 Sn5 104.1(2) . .
Sn4 O14 Sn9 103.3(2) . .
Sn4 O14 H103 128.3 . .
Sn9 O14 H103 128.3 . .
Sn8 O15 Sn9 133.6(3) . .
Sn8 O15 Sn6 102.3(2) . 3_765
Sn9 O15 Sn6 104.0(2) . 3_765
Sn8 O16 Sn7 102.6(2) . .
Sn8 O16 Sn4 133.6(3) . .
Sn7 O16 Sn4 103.3(3) . .
Sn7 O17 Sn5 133.8(3) . 3_765
Sn7 O17 Sn8 101.8(2) . .
Sn5 O17 Sn8 103.7(2) 3_765 .
Sn6 O18 Sn7 102.7(2) . .
Sn6 O18 Sn4 134.5(3) . .
Sn7 O18 Sn4 103.0(3) . .
Sn7 O19 Sn6 102.9(2) . .
Sn7 O19 Sn9 133.0(3) . 3_765
Sn6 O19 Sn9 104.4(2) . 3_765
C99 O20 H20 109.5 . .
C95 O22 C98 107.9(14) . .
O4 C1 O3 125.1(7) . .
O4 C1 C2 118.5(7) . .
O3 C1 C2 116.4(7) . .
N2 C2 C3 110.0(7) . .
N2 C2 C1 117.3(6) . .
C3 C2 C1 132.7(8) . .
C4 C3 C2 102.7(7) . .
C4 C3 H3 128.6 . .
C2 C3 H3 128.6 . .
N1 C4 C3 110.3(7) . .
N1 C4 C5 115.8(7) . .
C3 C4 C5 133.8(8) . .
O2 C5 O1 125.1(7) . .
O2 C5 C4 120.5(8) . .
O1 C5 C4 114.3(7) . .
O6 C6 O5 122.9(7) . .
O6 C6 C7 124.3(8) . .
O5 C6 C7 112.8(7) . .
N3 C7 C8 110.0(7) . .
N3 C7 C6 118.1(7) . .
C8 C7 C6 131.9(8) . .
C9 C8 C7 104.7(8) . .
C9 C8 H8 127.6 . .
C7 C8 H8 127.6 . .
N4 C9 C8 108.7(7) . .
N4 C9 C10 115.3(7) . .
C8 C9 C10 136.0(8) . .
O7 C10 O8 124.9(7) . .
O7 C10 C9 120.3(7) . .
O8 C10 C9 114.7(7) . .
C12 C11 Sn1 113.3(7) . .
C12 C11 H11A 108.9 . .
Sn1 C11 H11A 108.9 . .
C12 C11 H11B 108.9 . .
Sn1 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
C17 C12 C13 117.3(9) . .
C17 C12 C11 121.8(9) . .
C13 C12 C11 120.9(9) . .
C14 C13 C12 120.3(10) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C15 C14 C13 120.8(10) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C16 118.3(10) . .
C14 C15 H15 120.9 . .
C16 C15 H15 120.9 . .
C17 C16 C15 121.7(11) . .
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
C16 C17 C12 121.5(10) . .
C16 C17 H17 119.2 . .
C12 C17 H17 119.2 . .
C19 C18 Sn1 115.9(7) . .
C19 C18 H18A 108.3 . .
Sn1 C18 H18A 108.3 . .
C19 C18 H18B 108.3 . .
Sn1 C18 H18B 108.3 . .
H18A C18 H18B 107.4 . .
C24 C19 C20 117.9(12) . .
C24 C19 C18 121.9(10) . .
C20 C19 C18 120.2(10) . .
C21 C20 C19 120.9(11) . .
C21 C20 H20A 119.5 . .
C19 C20 H20A 119.5 . .
C20 C21 C22 120.3(13) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C23 C22 C21 117.8(13) . .
C23 C22 H22 121.1 . .
C21 C22 H22 121.1 . .
C22 C23 C24 122.8(12) . .
C22 C23 H23 118.6 . .
C24 C23 H23 118.6 . .
C19 C24 C23 120.3(12) . .
C19 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C26 C25 Sn2 116.5(6) . .
C26 C25 H25A 108.2 . .
Sn2 C25 H25A 108.2 . .
C26 C25 H25B 108.2 . .
Sn2 C25 H25B 108.2 . .
H25A C25 H25B 107.3 . .
C27 C26 C31 117.9(10) . .
C27 C26 C25 121.4(9) . .
C31 C26 C25 120.6(10) . .
C28 C27 C26 121.8(10) . .
C28 C27 H27 119.1 . .
C26 C27 H27 119.1 . .
C29 C28 C27 119.6(11) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C28 C29 C30 120.2(10) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C29 C30 C31 120.1(11) . .
C29 C30 H30 119.9 . .
C31 C30 H30 119.9 . .
C30 C31 C26 120.4(11) . .
C30 C31 H31 119.8 . .
C26 C31 H31 119.8 . .
C33 C32 Sn2 117.7(6) . .
C33 C32 H32A 107.9 . .
Sn2 C32 H32A 107.9 . .
C33 C32 H32B 107.9 . .
Sn2 C32 H32B 107.9 . .
H32A C32 H32B 107.2 . .
C38 C33 C34 117.9(9) . .
C38 C33 C32 123.1(8) . .
C34 C33 C32 119.0(8) . .
C33 C34 C35 120.6(10) . .
C33 C34 H34 119.7 . .
C35 C34 H34 119.7 . .
C36 C35 C34 120.3(10) . .
C36 C35 H35 119.9 . .
C34 C35 H35 119.9 . .
C37 C36 C35 119.7(10) . .
C37 C36 H36 120.2 . .
C35 C36 H36 120.2 . .
C36 C37 C38 120.3(10) . .
C36 C37 H37 119.8 . .
C38 C37 H37 119.8 . .
C33 C38 C37 121.2(10) . .
C33 C38 H38 119.4 . .
C37 C38 H38 119.4 . .
C40 C39 Sn3 117.0(6) . .
C40 C39 H39A 108.1 . .
Sn3 C39 H39A 108.1 . .
C40 C39 H39B 108.1 . .
Sn3 C39 H39B 108.1 . .
H39A C39 H39B 107.3 . .
C45 C40 C41 116.7(9) . .
C45 C40 C39 123.3(9) . .
C41 C40 C39 120.0(9) . .
C42 C41 C40 121.1(11) . .
C42 C41 H41 119.4 . .
C40 C41 H41 119.4 . .
C43 C42 C41 120.0(12) . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C42 C43 C44 120.5(11) . .
C42 C43 H43 119.8 . .
C44 C43 H43 119.8 . .
C45 C44 C43 118.8(12) . .
C45 C44 H44 120.6 . .
C43 C44 H44 120.6 . .
C40 C45 C44 122.7(12) . .
C40 C45 H45 118.6 . .
C44 C45 H45 118.6 . .
C47 C46 Sn3 115.5(6) . .
C47 C46 H46A 108.4 . .
Sn3 C46 H46A 108.4 . .
C47 C46 H46B 108.4 . .
Sn3 C46 H46B 108.4 . .
H46A C46 H46B 107.5 . .
C48 C47 C52 116.3(8) . .
C48 C47 C46 123.1(9) . .
C52 C47 C46 120.6(8) . .
C47 C48 C49 122.1(10) . .
C47 C48 H48 119.0 . .
C49 C48 H48 119.0 . .
C50 C49 C48 119.3(11) . .
C50 C49 H49 120.3 . .
C48 C49 H49 120.3 . .
C49 C50 C51 119.9(9) . .
C49 C50 H50 120.1 . .
C51 C50 H50 120.1 . .
C50 C51 C52 120.5(10) . .
C50 C51 H51 119.8 . .
C52 C51 H51 119.8 . .
C51 C52 C47 121.9(10) . .
C51 C52 H52 119.1 . .
C47 C52 H52 119.1 . .
C54 C53 Sn4 116.4(6) . .
C54 C53 H53A 108.2 . .
Sn4 C53 H53A 108.2 . .
C54 C53 H53B 108.2 . .
Sn4 C53 H53B 108.2 . .
H53A C53 H53B 107.3 . .
C55 C54 C59 119.3(10) . .
C55 C54 C53 121.0(10) . .
C59 C54 C53 119.7(10) . .
C56 C55 C54 119.9(14) . .
C56 C55 H55 120.1 . .
C54 C55 H55 120.1 . .
C55 C56 C57 122.2(14) . .
C55 C56 H56 118.9 . .
C57 C56 H56 118.9 . .
C58 C57 C56 119.5(13) . .
C58 C57 H57 120.2 . .
C56 C57 H57 120.2 . .
C57 C58 C59 120.5(15) . .
C57 C58 H58 119.7 . .
C59 C58 H58 119.7 . .
C54 C59 C58 118.5(12) . .
C54 C59 H59 120.7 . .
C58 C59 H59 120.7 . .
C61 C60 Sn5 117.2(6) . .
C61 C60 H60A 108.0 . .
Sn5 C60 H60A 108.0 . .
C61 C60 H60B 108.0 . .
Sn5 C60 H60B 108.0 . .
H60A C60 H60B 107.2 . .
C66 C61 C62 116.8(12) . .
C66 C61 C60 119.6(11) . .
C62 C61 C60 123.6(10) . .
C61 C62 C63 120.9(15) . .
C61 C62 H62 119.5 . .
C63 C62 H62 119.5 . .
C64 C63 C62 118.3(17) . .
C64 C63 H63 120.8 . .
C62 C63 H63 120.8 . .
C65 C64 C63 121.2(19) . .
C65 C64 H64 119.4 . .
C63 C64 H64 119.4 . .
C64 C65 C66 124.7(19) . .
C64 C65 H65 117.7 . .
C66 C65 H65 117.7 . .
C61 C66 C65 118.0(15) . .
C61 C66 H66 121.0 . .
C65 C66 H66 121.0 . .
C68 C67 Sn6 111.9(7) . .
C68 C67 H67A 109.2 . .
Sn6 C67 H67A 109.2 . .
C68 C67 H67B 109.2 . .
Sn6 C67 H67B 109.2 . .
H67A C67 H67B 107.9 . .
C73 C68 C69 115.2(11) . .
C73 C68 C67 124.2(11) . .
C69 C68 C67 120.4(11) . .
C68 C69 C70 121.6(13) . .
C68 C69 H69 119.2 . .
C70 C69 H69 119.2 . .
C71 C70 C69 118.6(14) . .
C71 C70 H70 120.7 . .
C69 C70 H70 120.7 . .
C72 C71 C70 121.6(14) . .
C72 C71 H71 119.2 . .
C70 C71 H71 119.2 . .
C71 C72 C73 119.0(14) . .
C71 C72 H72 120.5 . .
C73 C72 H72 120.5 . .
C68 C73 C72 123.5(13) . .
C68 C73 H73 118.2 . .
C72 C73 H73 118.2 . .
C75 C74 Sn7 109.4(6) . .
C75 C74 H74A 109.8 . .
Sn7 C74 H74A 109.8 . .
C75 C74 H74B 109.8 . .
Sn7 C74 H74B 109.8 . .
H74A C74 H74B 108.2 . .
C76 C75 C80 116.5(11) . .
C76 C75 C74 120.5(9) . .
C80 C75 C74 123.0(10) . .
C77 C76 C75 122.1(12) . .
C77 C76 H76 119.0 . .
C75 C76 H76 119.0 . .
C76 C77 C78 120.7(14) . .
C76 C77 H77 119.6 . .
C78 C77 H77 119.6 . .
C79 C78 C77 118.7(13) . .
C79 C78 H78 120.7 . .
C77 C78 H78 120.7 . .
C80 C79 C78 119.9(11) . .
C80 C79 H79 120.1 . .
C78 C79 H79 120.1 . .
C79 C80 C75 122.1(12) . .
C79 C80 H80 119.0 . .
C75 C80 H80 119.0 . .
C82 C81 Sn8 114.0(6) . .
C82 C81 H81A 108.7 . .
Sn8 C81 H81A 108.7 . .
C82 C81 H81B 108.7 . .
Sn8 C81 H81B 108.7 . .
H81A C81 H81B 107.6 . .
C83 C82 C87 117.5(10) . .
C83 C82 C81 122.1(10) . .
C87 C82 C81 120.3(9) . .
C82 C83 C84 122.9(12) . .
C82 C83 H83 118.5 . .
C84 C83 H83 118.5 . .
C83 C84 C85 118.7(11) . .
C83 C84 H84 120.7 . .
C85 C84 H84 120.7 . .
C86 C85 C84 119.0(11) . .
C86 C85 H85 120.5 . .
C84 C85 H85 120.5 . .
C87 C86 C85 120.3(12) . .
C87 C86 H86 119.8 . .
C85 C86 H86 119.8 . .
C86 C87 C82 121.4(11) . .
C86 C87 H87 119.3 . .
C82 C87 H87 119.3 . .
C89 C88 C89' 72.9(15) . .
C89 C88 Sn9 123.6(10) . .
C89' C88 Sn9 119.5(12) . .
C88 C89 C90 123.0(18) . .
C88 C89 C94 116.9(18) . .
C90 C89 C94 120(2) . .
C90' C89' C94' 124(3) . .
C90' C89' C88 125(2) . .
C94' C89' C88 112(2) . .
C89 C90 C91 127(2) . .
C89' C90' C91' 111(3) . .
C92 C91 C90 111(3) . .
C92' C91' C90' 129(3) . .
C91 C92 C93 131(3) . .
C91' C92' C93' 117(3) . .
C92 C93 C94 113(3) . .
C92' C93' C94' 119(2) . .
C89 C94 C93 118(2) . .
C89' C94' C93' 119(3) . .
O22 C95 C96 104.9(19) . .
O22 C95 H95A 110.8 . .
C96 C95 H95A 110.8 . .
O22 C95 H95B 110.8 . .
C96 C95 H95B 110.8 . .
H95A C95 H95B 108.8 . .
C95 C96 C97 99.3(18) . .
C95 C96 H96A 111.9 . .
C97 C96 H96A 111.9 . .
C95 C96 H96B 111.9 . .
C97 C96 H96B 111.9 . .
H96A C96 H96B 109.6 . .
C98 C97 C96 110(2) . .
C98 C97 H97A 109.6 . .
C96 C97 H97A 109.6 . .
C98 C97 H97B 109.6 . .
C96 C97 H97B 109.6 . .
H97A C97 H97B 108.1 . .
O22 C98 C97 93.7(15) . .
O22 C98 H98A 113.0 . .
C97 C98 H98A 113.0 . .
O22 C98 H98B 113.0 . .
C97 C98 H98B 113.0 . .
H98A C98 H98B 110.4 . .
O20 C99 C100 113.3(14) . .
O20 C99 H99A 108.9 . .
C100 C99 H99A 108.9 . .
O20 C99 H99B 108.9 . .
C100 C99 H99B 108.9 . .
H99A C99 H99B 107.7 . .
C99 C100 H10A 109.5 . .
C99 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
C99 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C18 2.114(10) .
Sn1 N1 2.116(7) .
Sn1 C11 2.124(10) .
Sn1 O5 2.173(6) .
Sn1 O1 2.223(6) .
Sn2 C32 2.138(9) .
Sn2 C25 2.147(9) .
Sn2 O9 2.188(6) .
Sn2 O3 2.274(6) .
Sn2 N3 2.311(7) .
Sn2 N2 2.346(6) .
Sn3 O9 2.104(6) .
Sn3 C39 2.138(9) .
Sn3 C46 2.145(10) .
Sn3 N4 2.174(7) .
Sn3 O8 2.377(6) .
Sn3 O4 2.382(6) 3_657
Sn4 O13 2.074(5) .
Sn4 O14 2.095(6) .
Sn4 O16 2.105(5) .
Sn4 O11 2.111(6) .
Sn4 O18 2.113(6) .
Sn4 C53 2.149(9) .
Sn4 Sn5 3.2785(11) .
Sn4 Sn7 3.2866(9) .
Sn4 Sn9 3.2869(10) .
Sn5 O10 2.080(6) .
Sn5 O17 2.088(6) 3_765
Sn5 O11 2.097(6) .
Sn5 O13 2.109(5) .
Sn5 O12 2.118(6) .
Sn5 C60 2.142(9) .
Sn5 Sn8 3.2887(10) 3_765
Sn6 O12 2.024(5) .
Sn6 O18 2.036(6) .
Sn6 O19 2.095(5) .
Sn6 O15 2.110(6) 3_765
Sn6 C67 2.145(9) .
Sn6 Sn8 3.2209(12) 3_765
Sn6 Sn7 3.2216(11) .
Sn7 O19 2.024(6) .
Sn7 O17 2.045(6) .
Sn7 O16 2.085(6) .
Sn7 O18 2.088(6) .
Sn7 C74 2.150(9) .
Sn7 Sn8 3.2120(10) .
Sn8 O15 2.026(5) .
Sn8 O16 2.031(6) .
Sn8 O12 2.077(5) 3_765
Sn8 O17 2.092(6) .
Sn8 C81 2.126(9) .
Sn8 Sn6 3.2209(12) 3_765
Sn8 Sn5 3.2887(10) 3_765
Sn9 O13 2.079(5) .
Sn9 O14 2.096(6) .
Sn9 O10 2.102(6) .
Sn9 O15 2.103(6) .
Sn9 O19 2.106(6) 3_765
Sn9 C88 2.154(9) .
N1 C4 1.336(8) .
N1 N2 1.342(9) .
N2 C2 1.337(9) .
N3 C7 1.342(9) .
N3 N4 1.351(9) .
N4 C9 1.341(8) .
O1 C5 1.286(9) .
O2 C5 1.226(8) .
O3 C1 1.296(8) .
O4 C1 1.224(8) .
O4 Sn3 2.382(6) 3_657
O5 C6 1.319(9) .
O6 C6 1.223(9) .
O7 C10 1.257(9) .
O8 C10 1.267(9) .
O9 H9 0.9500 .
O10 H101 0.9500 .
O11 H102 0.9500 .
O12 Sn8 2.077(5) 3_765
O14 H103 0.9500 .
O15 Sn6 2.110(6) 3_765
O17 Sn5 2.088(6) 3_765
O19 Sn9 2.106(6) 3_765
O20 C99 1.412(16) .
O20 H20 0.8400 .
O22 C95 1.37(2) .
O22 C98 1.44(2) .
C1 C2 1.473(11) .
C2 C3 1.413(11) .
C3 C4 1.389(12) .
C3 H3 0.9500 .
C4 C5 1.483(11) .
C6 C7 1.475(12) .
C7 C8 1.388(12) .
C8 C9 1.379(12) .
C8 H8 0.9500 .
C9 C10 1.482(12) .
C11 C12 1.496(13) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C17 1.369(13) .
C12 C13 1.418(13) .
C13 C14 1.374(14) .
C13 H13 0.9500 .
C14 C15 1.372(15) .
C14 H14 0.9500 .
C15 C16 1.376(15) .
C15 H15 0.9500 .
C16 C17 1.354(14) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.479(15) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C24 1.369(14) .
C19 C20 1.427(15) .
C20 C21 1.385(17) .
C20 H20A 0.9500 .
C21 C22 1.399(17) .
C21 H21 0.9500 .
C22 C23 1.372(18) .
C22 H22 0.9500 .
C23 C24 1.389(18) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.442(13) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.394(14) .
C26 C31 1.408(14) .
C27 C28 1.390(14) .
C27 H27 0.9500 .
C28 C29 1.382(15) .
C28 H28 0.9500 .
C29 C30 1.389(16) .
C29 H29 0.9500 .
C30 C31 1.395(15) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C33 1.494(12) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C38 1.375(13) .
C33 C34 1.391(12) .
C34 C35 1.393(14) .
C34 H34 0.9500 .
C35 C36 1.366(16) .
C35 H35 0.9500 .
C36 C37 1.365(15) .
C36 H36 0.9500 .
C37 C38 1.389(14) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.476(12) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C45 1.357(14) .
C40 C41 1.397(14) .
C41 C42 1.379(15) .
C41 H41 0.9500 .
C42 C43 1.341(18) .
C42 H42 0.9500 .
C43 C44 1.377(19) .
C43 H43 0.9500 .
C44 C45 1.373(16) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C47 1.506(13) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.379(14) .
C47 C52 1.392(10) .
C48 C49 1.408(14) .
C48 H48 0.9500 .
C49 C50 1.357(16) .
C49 H49 0.9500 .
C50 C51 1.370(12) .
C50 H50 0.9500 .
C51 C52 1.375(14) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C54 1.497(13) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.382(15) .
C54 C59 1.394(15) .
C55 C56 1.347(18) .
C55 H55 0.9500 .
C56 C57 1.37(2) .
C56 H56 0.9500 .
C57 C58 1.34(2) .
C57 H57 0.9500 .
C58 C59 1.420(16) .
C58 H58 0.9500 .
C59 H59 0.9500 .
C60 C61 1.501(14) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C66 1.372(15) .
C61 C62 1.390(16) .
C62 C63 1.41(2) .
C62 H62 0.9500 .
C63 C64 1.33(3) .
C63 H63 0.9500 .
C64 C65 1.26(3) .
C64 H64 0.9500 .
C65 C66 1.39(2) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C68 1.503(14) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C73 1.363(16) .
C68 C69 1.388(16) .
C69 C70 1.415(18) .
C69 H69 0.9500 .
C70 C71 1.36(2) .
C70 H70 0.9500 .
C71 C72 1.32(2) .
C71 H71 0.9500 .
C72 C73 1.404(17) .
C72 H72 0.9500 .
C73 H73 0.9500 .
C74 C75 1.486(14) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76 1.354(17) .
C75 C80 1.399(13) .
C76 C77 1.349(18) .
C76 H76 0.9500 .
C77 C78 1.373(17) .
C77 H77 0.9500 .
C78 C79 1.366(18) .
C78 H78 0.9500 .
C79 C80 1.347(15) .
C79 H79 0.9500 .
C80 H80 0.9500 .
C81 C82 1.469(14) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 C83 1.364(15) .
C82 C87 1.416(15) .
C83 C84 1.395(16) .
C83 H83 0.9500 .
C84 C85 1.407(18) .
C84 H84 0.9500 .
C85 C86 1.404(17) .
C85 H85 0.9500 .
C86 C87 1.367(15) .
C86 H86 0.9500 .
C87 H87 0.9500 .
C88 C89 1.30(2) .
C88 C89' 1.46(3) .
C89 C90 1.37(3) .
C89 C94 1.40(3) .
C89' C90' 1.41(4) .
C89' C94' 1.46(4) .
C90 C91 1.39(3) .
C90' C91' 1.61(5) .
C91 C92 1.35(4) .
C91' C92' 1.35(4) .
C92 C93 1.43(4) .
C92' C93' 1.43(3) .
C93 C94 1.49(4) .
C93' C94' 1.58(4) .
C95 C96 1.49(3) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 C97 1.50(3) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 C98 1.49(3) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C99 C100 1.45(2) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
