Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2003

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

loop_
_publ_author_name
'Chunlin Ma'
'Qin Jiang'
'DaQi Wang'
'RuFen Zhang'

_publ_contact_author_name        'Prof Chunlin Ma'
_publ_contact_author_address     
;
Department of Chemistry
Liaocheng University
34 Wenhua Road
Liaocheng
Shandong Province
252059
CHINA
;

_publ_contact_author_email       MACL@LCTU.EDU.CN

_publ_section_title              
;
Synthesis and crystal structure characterization
of a novel eighteen-tin-nuclear macrocyclic complex
;

data_021214a
_database_code_CSD               204621

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C192 H348 N8 O26 S8 Sn18'
_chemical_formula_weight         5577.68

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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'

_cell_length_a                   19.470(7)
_cell_length_b                   20.117(7)
_cell_length_c                   32.954(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.061(7)
_cell_angle_gamma                90.00
_cell_volume                     12875(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2349
_cell_measurement_theta_min      2.568
_cell_measurement_theta_max      16.128

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5584
_exptl_absorpt_coefficient_mu    1.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6101
_exptl_absorpt_correction_T_max  0.8105
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            73853
_diffrn_reflns_av_R_equivalents  0.2369
_diffrn_reflns_av_sigmaI/netI    0.5798
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         26.37
_reflns_number_total             26068
_reflns_number_gt                4800
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0038P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         26068
_refine_ls_number_parameters     1110
_refine_ls_number_restraints     297
_refine_ls_R_factor_all          0.3465
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.0711
_refine_ls_goodness_of_fit_ref   0.655
_refine_ls_restrained_S_all      0.670
_refine_ls_shift/su_max          0.184
_refine_ls_shift/su_mean         0.016

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 0.92975(5) 0.73998(5) -0.05635(3) 0.0822(4) Uani 1 1 d . . .
Sn2 Sn 0.90957(5) 0.95753(6) 0.13256(3) 0.1001(4) Uani 1 1 d . . .
Sn3 Sn 0.57034(5) 0.84523(6) 0.20476(4) 0.1080(4) Uani 1 1 d D . .
Sn4 Sn 0.20562(5) 0.59702(5) 0.20836(3) 0.0941(4) Uani 1 1 d D . .
Sn5 Sn 0.77862(5) 0.62864(5) -0.04777(3) 0.0854(4) Uani 1 1 d . . .
Sn6 Sn 0.80240(5) 0.73929(5) 0.02613(3) 0.0721(3) Uani 1 1 d . . .
Sn7 Sn 0.66014(5) 0.66310(6) 0.04812(3) 0.0876(4) Uani 1 1 d D . .
Sn8 Sn 0.67540(5) 0.77583(5) 0.11969(3) 0.0751(3) Uani 1 1 d . . .
Sn9 Sn 0.52714(5) 0.70411(5) 0.13646(3) 0.0816(4) Uani 1 1 d . . .
N1 N 1.0006(6) 0.9619(7) 0.0792(4) 0.116(5) Uani 1 1 d . . .
N2 N 0.8535(6) 1.0038(7) 0.1985(4) 0.104(4) Uani 1 1 d U . .
N3 N 0.2573(6) 0.7045(6) 0.2411(4) 0.096(4) Uani 1 1 d U . .
N4 N 0.1006(6) 0.5150(6) 0.1997(4) 0.094(4) Uani 1 1 d . . .
O1 O 0.9317(5) 0.8117(5) -0.0044(3) 0.087(3) Uani 1 1 d . . .
O2 O 1.0120(5) 0.8415(5) -0.0437(3) 0.112(4) Uani 1 1 d . . .
O3 O 0.6746(4) 0.8827(4) 0.1939(3) 0.087(3) Uani 1 1 d . . .
O4 O 0.6405(5) 0.9396(5) 0.2459(3) 0.131(4) Uani 1 1 d U . .
O5 O 0.4612(6) 0.8093(7) 0.2110(4) 0.186(6) Uani 1 1 d U . .
O6 O 0.4483(4) 0.7167(5) 0.1858(3) 0.108(4) Uani 1 1 d . . .
O7 O 0.9264(5) 0.6543(5) -0.1033(3) 0.119(4) Uani 1 1 d U . .
O8 O 0.8307(5) 0.6089(5) -0.1068(3) 0.124(4) Uani 1 1 d U . .
O9 O 0.8440(4) 0.7021(4) -0.0325(2) 0.076(3) Uani 1 1 d . . .
O10 O 0.7392(4) 0.6628(4) 0.0054(2) 0.085(3) Uani 1 1 d . . .
O11 O 0.7271(4) 0.7341(4) 0.0705(2) 0.076(3) Uani 1 1 d . . .
O12 O 0.6094(4) 0.7025(4) 0.0984(2) 0.078(3) Uani 1 1 d . . .
O13 O 0.5841(3) 0.7804(4) 0.1586(2) 0.077(3) Uani 1 1 d . . .
S1 S 0.9029(2) 0.8797(2) 0.07301(12) 0.1115(15) Uani 1 1 d U . .
S2 S 0.8023(2) 0.9060(2) 0.15597(13) 0.1114(15) Uani 1 1 d U . .
S3 S 0.32165(18) 0.6369(2) 0.19012(12) 0.1022(14) Uani 1 1 d . . .
S4 S 0.21130(19) 0.4988(2) 0.16190(12) 0.1065(15) Uani 1 1 d . . .
C1 C 0.9755(8) 0.9139(7) 0.0544(5) 0.076(5) Uani 1 1 d . . .
C2 C 1.0046(9) 0.8971(10) 0.0189(6) 0.096(6) Uani 1 1 d . . .
C3 C 1.0634(10) 0.9316(9) 0.0125(5) 0.119(6) Uani 1 1 d . . .
H3 H 1.0862 0.9206 -0.0105 0.143 Uiso 1 1 calc R . .
C4 C 1.0913(8) 0.9804(9) 0.0367(5) 0.116(6) Uani 1 1 d U . .
H4 H 1.1312 1.0024 0.0305 0.140 Uiso 1 1 calc R . .
C5 C 1.0580(9) 0.9956(8) 0.0707(5) 0.118(6) Uani 1 1 d U . .
H5 H 1.0749 1.0292 0.0880 0.142 Uiso 1 1 calc R . .
C6 C 0.9814(10) 0.8489(9) -0.0126(6) 0.093(6) Uani 1 1 d . . .
C7 C 0.7992(8) 0.9648(7) 0.1955(5) 0.094(5) Uani 1 1 d U . .
C8 C 0.7478(9) 0.9699(9) 0.2220(5) 0.105(6) Uani 1 1 d U . .
C9 C 0.7523(9) 1.0223(9) 0.2515(5) 0.121(6) Uani 1 1 d U . .
H9 H 0.7178 1.0277 0.2693 0.146 Uiso 1 1 calc R . .
C10 C 0.8069(10) 1.0638(10) 0.2533(5) 0.175(9) Uani 1 1 d U . .
H10 H 0.8101 1.0995 0.2712 0.210 Uiso 1 1 calc R . .
C11 C 0.8565(9) 1.0513(9) 0.2279(6) 0.152(8) Uani 1 1 d U . .
H11 H 0.8961 1.0773 0.2307 0.182 Uiso 1 1 calc R . .
C12 C 0.6833(10) 0.9293(9) 0.2207(5) 0.114(6) Uani 1 1 d U . .
C13 C 0.3163(7) 0.7036(7) 0.2216(4) 0.082(5) Uani 1 1 d . . .
C14 C 0.3663(8) 0.7526(8) 0.2270(5) 0.086(5) Uani 1 1 d . . .
C15 C 0.3551(7) 0.8033(9) 0.2555(5) 0.108(6) Uani 1 1 d . . .
H15 H 0.3873 0.8372 0.2596 0.130 Uiso 1 1 calc R . .
C16 C 0.2974(10) 0.8032(8) 0.2771(5) 0.118(6) Uani 1 1 d U . .
H16 H 0.2908 0.8349 0.2970 0.142 Uiso 1 1 calc R . .
C17 C 0.2477(8) 0.7519(9) 0.2675(5) 0.123(6) Uani 1 1 d U . .
H17 H 0.2069 0.7522 0.2805 0.147 Uiso 1 1 calc R . .
C18 C 0.4278(11) 0.7567(11) 0.2064(6) 0.117(7) Uani 1 1 d U . .
C19 C 0.1274(7) 0.4743(8) 0.1704(4) 0.071(4) Uani 1 1 d . . .
C20 C 0.0881(7) 0.4255(7) 0.1500(4) 0.059(4) Uani 1 1 d . . .
C21 C 0.0223(8) 0.4147(7) 0.1640(4) 0.092(5) Uani 1 1 d . . .
H21 H -0.0038 0.3791 0.1534 0.111 Uiso 1 1 calc R . .
C22 C -0.0055(7) 0.4555(8) 0.1933(5) 0.086(5) Uani 1 1 d . . .
H22 H -0.0507 0.4512 0.2004 0.103 Uiso 1 1 calc R . .
C23 C 0.0393(9) 0.5031(8) 0.2109(4) 0.093(6) Uani 1 1 d . . .
H23 H 0.0242 0.5280 0.2323 0.112 Uiso 1 1 calc R . .
C24 C 0.8853(10) 0.6164(9) -0.1182(6) 0.112(6) Uani 1 1 d U . .
C25 C 0.8929(6) 0.8025(7) -0.1046(5) 0.119(6) Uani 1 1 d D . .
H25A H 0.8519 0.7823 -0.1177 0.142 Uiso 1 1 calc R . .
H25B H 0.8791 0.8444 -0.0931 0.142 Uiso 1 1 calc R . .
C26 C 0.9421(8) 0.8175(8) -0.1370(5) 0.126(6) Uani 1 1 d D . .
H26A H 0.9582 0.7760 -0.1478 0.151 Uiso 1 1 calc R . .
H26B H 0.9817 0.8410 -0.1246 0.151 Uiso 1 1 calc R . .
C27 C 0.9094(9) 0.8594(10) -0.1721(6) 0.173(9) Uani 1 1 d D . .
H27A H 0.8709 0.8353 -0.1853 0.208 Uiso 1 1 calc R . .
H27B H 0.8918 0.9004 -0.1613 0.208 Uiso 1 1 calc R . .
C28 C 0.9603(9) 0.8756(8) -0.2031(5) 0.182(8) Uani 1 1 d D . .
H28A H 0.9383 0.9028 -0.2242 0.273 Uiso 1 1 calc R . .
H28B H 0.9763 0.8352 -0.2147 0.273 Uiso 1 1 calc R . .
H28C H 0.9987 0.8993 -0.1902 0.273 Uiso 1 1 calc R . .
C29 C 1.0181(9) 0.6869(8) -0.0320(5) 0.142(7) Uani 1 1 d D . .
H29A H 1.0293 0.7014 -0.0042 0.171 Uiso 1 1 calc R . .
H29B H 1.0073 0.6399 -0.0313 0.171 Uiso 1 1 calc R . .
C30 C 1.0793(11) 0.6971(12) -0.0562(7) 0.226(12) Uani 1 1 d D . .
H30A H 1.0707 0.6782 -0.0832 0.271 Uiso 1 1 calc R . .
H30B H 1.0885 0.7442 -0.0590 0.271 Uiso 1 1 calc R . .
C31 C 1.1370(16) 0.6649(16) -0.0352(11) 0.34(2) Uani 1 1 d DU . .
H31A H 1.1383 0.6186 -0.0433 0.405 Uiso 1 1 calc R . .
H31B H 1.1323 0.6666 -0.0061 0.405 Uiso 1 1 calc R . .
C32 C 1.2018(14) 0.698(2) -0.0447(15) 0.54(4) Uani 1 1 d D . .
H32A H 1.2400 0.6772 -0.0297 0.811 Uiso 1 1 calc R . .
H32B H 1.2000 0.7442 -0.0373 0.811 Uiso 1 1 calc R . .
H32C H 1.2075 0.6944 -0.0734 0.811 Uiso 1 1 calc R . .
C33 C 0.8796(8) 1.0520(8) 0.1116(5) 0.140(7) Uani 1 1 d D . .
H33A H 0.8746 1.0815 0.1345 0.168 Uiso 1 1 calc R . .
H33B H 0.9144 1.0704 0.0952 0.168 Uiso 1 1 calc R . .
C34 C 0.8126(12) 1.0460(12) 0.0869(9) 0.39(2) Uani 1 1 d DU . .
H34A H 0.8187 1.0140 0.0654 0.473 Uiso 1 1 calc R . .
H34B H 0.7792 1.0274 0.1042 0.473 Uiso 1 1 calc R . .
C35 C 0.7836(16) 1.1048(14) 0.0685(14) 0.46(3) Uani 1 1 d DU . .
H35A H 0.8136 1.1221 0.0487 0.553 Uiso 1 1 calc R . .
H35B H 0.7783 1.1386 0.0891 0.553 Uiso 1 1 calc R . .
C36 C 0.7120(18) 1.0865(15) 0.0472(14) 0.59(4) Uani 1 1 d D . .
H36A H 0.6894 1.1262 0.0372 0.887 Uiso 1 1 calc R . .
H36B H 0.6844 1.0652 0.0664 0.887 Uiso 1 1 calc R . .
H36C H 0.7183 1.0569 0.0249 0.887 Uiso 1 1 calc R . .
C37 C 0.9956(8) 0.9264(10) 0.1724(6) 0.159(8) Uani 1 1 d D . .
H37A H 1.0311 0.9112 0.1554 0.191 Uiso 1 1 calc R . .
H37B H 1.0134 0.9657 0.1866 0.191 Uiso 1 1 calc R . .
C38 C 0.9874(16) 0.8741(15) 0.2037(9) 0.34(2) Uani 1 1 d D . .
H38A H 0.9704 0.8359 0.1881 0.408 Uiso 1 1 calc R . .
H38B H 0.9489 0.8894 0.2183 0.408 Uiso 1 1 calc R . .
C39 C 1.038(2) 0.8446(15) 0.2368(14) 0.65(6) Uani 1 1 d D . .
H39A H 1.0128 0.8318 0.2601 0.784 Uiso 1 1 calc R . .
H39B H 1.0592 0.8052 0.2265 0.784 Uiso 1 1 calc R . .
C40 C 1.0915(16) 0.8952(16) 0.2494(10) 0.42(2) Uani 1 1 d D . .
H40A H 1.1235 0.8763 0.2697 0.625 Uiso 1 1 calc R . .
H40B H 1.0700 0.9335 0.2604 0.625 Uiso 1 1 calc R . .
H40C H 1.1156 0.9081 0.2262 0.625 Uiso 1 1 calc R . .
C41 C 0.5154(10) 0.9346(10) 0.1793(6) 0.257(12) Uani 1 1 d D . .
H41A H 0.4811 0.9360 0.1992 0.309 Uiso 1 1 calc R . .
H41B H 0.5496 0.9666 0.1897 0.309 Uiso 1 1 calc R . .
C42 C 0.478(3) 0.9813(19) 0.1495(19) 0.97(8) Uiso 1 1 d D . .
H42A H 0.4924 0.9722 0.1224 1.169 Uiso 1 1 calc R . .
H42B H 0.4292 0.9734 0.1494 1.169 Uiso 1 1 calc R . .
C43 C 0.493(2) 1.0525(15) 0.1599(12) 0.57(3) Uani 1 1 d DU . .
H43A H 0.4863 1.0597 0.1885 0.687 Uiso 1 1 calc R . .
H43B H 0.4605 1.0806 0.1442 0.687 Uiso 1 1 calc R . .
C44 C 0.565(3) 1.072(3) 0.151(4) 1.6(2) Uiso 1 1 d D . .
H44A H 0.5751 1.1158 0.1621 2.462 Uiso 1 1 calc R . .
H44B H 0.5699 1.0721 0.1227 2.462 Uiso 1 1 calc R . .
H44C H 0.5974 1.0409 0.1643 2.462 Uiso 1 1 calc R . .
C45 C 0.5881(11) 0.7914(14) 0.2590(6) 0.276(16) Uani 1 1 d DU . .
H45A H 0.5600 0.8133 0.2782 0.331 Uiso 1 1 calc R . .
H45B H 0.5666 0.7486 0.2534 0.331 Uiso 1 1 calc R . .
C46 C 0.6512(11) 0.7764(18) 0.2819(8) 0.41(3) Uani 1 1 d D . .
H46A H 0.6735 0.8178 0.2902 0.488 Uiso 1 1 calc R . .
H46B H 0.6812 0.7533 0.2643 0.488 Uiso 1 1 calc R . .
C47 C 0.6431(14) 0.7336(14) 0.3201(7) 0.343(19) Uani 1 1 d DU . .
H47A H 0.6117 0.7547 0.3377 0.412 Uiso 1 1 calc R . .
H47B H 0.6251 0.6901 0.3124 0.412 Uiso 1 1 calc R . .
C48 C 0.714(2) 0.727(3) 0.3416(13) 0.76(5) Uiso 1 1 d D . .
H48A H 0.7114 0.6989 0.3648 1.137 Uiso 1 1 calc R . .
H48B H 0.7298 0.7705 0.3503 1.137 Uiso 1 1 calc R . .
H48C H 0.7448 0.7086 0.3233 1.137 Uiso 1 1 calc R . .
C49 C 0.1330(8) 0.6645(8) 0.1808(6) 0.175(9) Uani 1 1 d D . .
H49A H 0.0932 0.6385 0.1710 0.210 Uiso 1 1 calc R . .
H49B H 0.1181 0.6930 0.2022 0.210 Uiso 1 1 calc R . .
C50 C 0.1511(11) 0.7107(12) 0.1453(7) 0.235(12) Uani 1 1 d D . .
H50A H 0.1879 0.7391 0.1565 0.282 Uiso 1 1 calc R . .
H50B H 0.1716 0.6819 0.1259 0.282 Uiso 1 1 calc R . .
C51 C 0.1025(14) 0.7563(16) 0.1200(11) 0.321(17) Uani 1 1 d DU . .
H51A H 0.0674 0.7288 0.1060 0.385 Uiso 1 1 calc R . .
H51B H 0.0796 0.7847 0.1386 0.385 Uiso 1 1 calc R . .
C52 C 0.1319(17) 0.799(2) 0.0893(10) 0.51(4) Uani 1 1 d D . .
H52A H 0.0961 0.8262 0.0761 0.770 Uiso 1 1 calc R . .
H52B H 0.1524 0.7723 0.0694 0.770 Uiso 1 1 calc R . .
H52C H 0.1664 0.8278 0.1024 0.770 Uiso 1 1 calc R . .
C53 C 0.2163(9) 0.5644(8) 0.2699(5) 0.134(7) Uani 1 1 d D . .
H53A H 0.2545 0.5884 0.2836 0.161 Uiso 1 1 calc R . .
H53B H 0.1750 0.5770 0.2828 0.161 Uiso 1 1 calc R . .
C54 C 0.2281(14) 0.4923(10) 0.2768(6) 0.229(13) Uani 1 1 d D . .
H54A H 0.2675 0.4782 0.2625 0.274 Uiso 1 1 calc R . .
H54B H 0.1882 0.4677 0.2656 0.274 Uiso 1 1 calc R . .
C55 C 0.2408(18) 0.4762(11) 0.3218(6) 0.39(3) Uani 1 1 d D . .
H55A H 0.2853 0.4929 0.3323 0.470 Uiso 1 1 calc R . .
H55B H 0.2054 0.4959 0.3373 0.470 Uiso 1 1 calc R . .
C56 C 0.239(3) 0.4014(13) 0.3243(9) 0.58(4) Uani 1 1 d D . .
H56A H 0.2479 0.3878 0.3521 0.869 Uiso 1 1 calc R . .
H56B H 0.2725 0.3829 0.3079 0.869 Uiso 1 1 calc R . .
H56C H 0.1936 0.3861 0.3146 0.869 Uiso 1 1 calc R . .
C57 C 0.6940(10) 0.6523(10) -0.0851(5) 0.148(8) Uani 1 1 d D . .
H57A H 0.6834 0.6128 -0.1013 0.177 Uiso 1 1 calc R . .
H57B H 0.6566 0.6575 -0.0674 0.177 Uiso 1 1 calc R . .
C58 C 0.6880(12) 0.7048(12) -0.1120(9) 0.244(13) Uani 1 1 d D . .
H58A H 0.7275 0.7035 -0.1283 0.293 Uiso 1 1 calc R . .
H58B H 0.6914 0.7455 -0.0962 0.293 Uiso 1 1 calc R . .
C59 C 0.6229(14) 0.7101(16) -0.1414(7) 0.34(2) Uani 1 1 d D . .
H59A H 0.6278 0.6829 -0.1653 0.403 Uiso 1 1 calc R . .
H59B H 0.5828 0.6951 -0.1282 0.403 Uiso 1 1 calc R . .
C60 C 0.615(2) 0.7821(16) -0.1532(13) 0.54(4) Uiso 1 1 d D . .
H60A H 0.5752 0.7874 -0.1717 0.817 Uiso 1 1 calc R . .
H60B H 0.6553 0.7964 -0.1661 0.817 Uiso 1 1 calc R . .
H60C H 0.6101 0.8084 -0.1293 0.817 Uiso 1 1 calc R . .
C61 C 0.8131(8) 0.5348(8) -0.0275(5) 0.142(7) Uani 1 1 d D . .
H61A H 0.8627 0.5353 -0.0286 0.171 Uiso 1 1 calc R . .
H61B H 0.8044 0.5326 0.0011 0.171 Uiso 1 1 calc R . .
C62 C 0.7897(14) 0.4710(12) -0.0452(8) 0.286(18) Uani 1 1 d D . .
H62A H 0.8111 0.4341 -0.0302 0.344 Uiso 1 1 calc R . .
H62B H 0.8005 0.4679 -0.0735 0.344 Uiso 1 1 calc R . .
C63 C 0.7122(14) 0.4710(15) -0.0418(11) 0.306(19) Uani 1 1 d D . .
H63A H 0.6909 0.5089 -0.0558 0.367 Uiso 1 1 calc R . .
H63B H 0.7013 0.4719 -0.0136 0.367 Uiso 1 1 calc R . .
C64 C 0.6886(15) 0.4061(15) -0.0622(9) 0.42(2) Uani 1 1 d D . .
H64A H 0.6402 0.4002 -0.0595 0.631 Uiso 1 1 calc R . .
H64B H 0.7135 0.3697 -0.0494 0.631 Uiso 1 1 calc R . .
H64C H 0.6972 0.4076 -0.0905 0.631 Uiso 1 1 calc R . .
C65 C 0.7674(8) 0.8303(7) -0.0009(6) 0.171(8) Uani 1 1 d D . .
H65A H 0.7516 0.8557 0.0217 0.205 Uiso 1 1 calc R . .
H65B H 0.8093 0.8521 -0.0081 0.205 Uiso 1 1 calc R . .
C66 C 0.7167(17) 0.8465(14) -0.0353(8) 0.39(2) Uani 1 1 d DU . .
H66A H 0.6726 0.8289 -0.0284 0.473 Uiso 1 1 calc R . .
H66B H 0.7300 0.8216 -0.0587 0.473 Uiso 1 1 calc R . .
C67 C 0.7043(16) 0.9178(11) -0.0493(6) 0.313(15) Uani 1 1 d DU . .
H67A H 0.6580 0.9312 -0.0437 0.376 Uiso 1 1 calc R . .
H67B H 0.7365 0.9470 -0.0343 0.376 Uiso 1 1 calc R . .
C68 C 0.713(2) 0.9241(16) -0.0933(8) 0.48(2) Uani 1 1 d DU . .
H68A H 0.7053 0.9695 -0.1015 0.715 Uiso 1 1 calc R . .
H68B H 0.6803 0.8959 -0.1081 0.715 Uiso 1 1 calc R . .
H68C H 0.7588 0.9111 -0.0987 0.715 Uiso 1 1 calc R . .
C69 C 0.8885(7) 0.7023(9) 0.0629(4) 0.109(6) Uani 1 1 d D . .
H69A H 0.9279 0.7302 0.0582 0.131 Uiso 1 1 calc R . .
H69B H 0.8788 0.7079 0.0912 0.131 Uiso 1 1 calc R . .
C70 C 0.9096(9) 0.6292(10) 0.0567(5) 0.138(7) Uani 1 1 d D . .
H70A H 0.8707 0.6016 0.0627 0.165 Uiso 1 1 calc R . .
H70B H 0.9165 0.6234 0.0281 0.165 Uiso 1 1 calc R . .
C71 C 0.9732(9) 0.6014(11) 0.0809(6) 0.168(9) Uani 1 1 d D . .
H71A H 1.0131 0.6282 0.0756 0.202 Uiso 1 1 calc R . .
H71B H 0.9666 0.6040 0.1098 0.202 Uiso 1 1 calc R . .
C72 C 0.9863(11) 0.5308(11) 0.0696(6) 0.266(15) Uani 1 1 d D . .
H72A H 1.0268 0.5149 0.0849 0.398 Uiso 1 1 calc R . .
H72B H 0.9930 0.5282 0.0411 0.398 Uiso 1 1 calc R . .
H72C H 0.9476 0.5039 0.0756 0.398 Uiso 1 1 calc R . .
C73 C 0.5779(7) 0.6825(8) 0.0046(4) 0.134(6) Uani 1 1 d DU . .
H73A H 0.5539 0.7214 0.0137 0.161 Uiso 1 1 calc R . .
H73B H 0.5978 0.6947 -0.0205 0.161 Uiso 1 1 calc R . .
C74 C 0.5262(11) 0.6313(15) -0.0053(7) 0.42(3) Uani 1 1 d D . .
H74A H 0.5141 0.6196 0.0218 0.504 Uiso 1 1 calc R . .
H74B H 0.5557 0.5953 -0.0130 0.504 Uiso 1 1 calc R . .
C75 C 0.4616(19) 0.613(3) -0.0289(12) 0.57(3) Uani 1 1 d DU . .
H75A H 0.4700 0.6046 -0.0572 0.688 Uiso 1 1 calc R . .
H75B H 0.4277 0.6479 -0.0278 0.688 Uiso 1 1 calc R . .
C76 C 0.437(3) 0.549(3) -0.009(3) 1.07(10) Uiso 1 1 d D . .
H76A H 0.3919 0.5367 -0.0205 1.598 Uiso 1 1 calc R . .
H76B H 0.4339 0.5563 0.0201 1.598 Uiso 1 1 calc R . .
H76C H 0.4685 0.5132 -0.0125 1.598 Uiso 1 1 calc R . .
C77 C 0.6712(11) 0.5665(11) 0.0661(6) 0.194(13) Uani 1 1 d . . .
H77A H 0.6291 0.5505 0.0768 0.233 Uiso 1 1 calc R . .
H77B H 0.6815 0.5388 0.0432 0.233 Uiso 1 1 calc R . .
C78 C 0.7267(14) 0.5639(10) 0.0970(9) 0.197(13) Uani 1 1 d DU . .
H78A H 0.7156 0.5915 0.1198 0.236 Uiso 1 1 calc R . .
H78B H 0.7680 0.5817 0.0862 0.236 Uiso 1 1 calc R . .
C79 C 0.7408(12) 0.4924(13) 0.1120(7) 0.259(14) Uani 1 1 d D . .
H79A H 0.7019 0.4782 0.1268 0.311 Uiso 1 1 calc R . .
H79B H 0.7421 0.4638 0.0884 0.311 Uiso 1 1 calc R . .
C80 C 0.8043(15) 0.4807(14) 0.1384(9) 0.40(3) Uani 1 1 d D . .
H80A H 0.8073 0.4345 0.1457 0.605 Uiso 1 1 calc R . .
H80B H 0.8034 0.5072 0.1625 0.605 Uiso 1 1 calc R . .
H80C H 0.8437 0.4927 0.1240 0.605 Uiso 1 1 calc R . .
C81 C 0.6514(7) 0.8696(6) 0.0912(4) 0.101(5) Uani 1 1 d D . .
H81A H 0.6404 0.9013 0.1120 0.122 Uiso 1 1 calc R . .
H81B H 0.6919 0.8858 0.0789 0.122 Uiso 1 1 calc R . .
C82 C 0.5907(9) 0.8671(9) 0.0583(6) 0.184(9) Uani 1 1 d D . .
H82A H 0.6022 0.8358 0.0375 0.221 Uiso 1 1 calc R . .
H82B H 0.5507 0.8498 0.0708 0.221 Uiso 1 1 calc R . .
C83 C 0.5711(12) 0.9311(11) 0.0382(7) 0.315(17) Uani 1 1 d DU . .
H83A H 0.6101 0.9494 0.0252 0.379 Uiso 1 1 calc R . .
H83B H 0.5572 0.9629 0.0582 0.379 Uiso 1 1 calc R . .
C84 C 0.5103(17) 0.9179(16) 0.0059(10) 0.54(3) Uani 1 1 d D . .
H84A H 0.4973 0.9587 -0.0076 0.803 Uiso 1 1 calc R . .
H84B H 0.4718 0.9004 0.0190 0.803 Uiso 1 1 calc R . .
H84C H 0.5245 0.8863 -0.0138 0.803 Uiso 1 1 calc R . .
C85 C 0.7365(7) 0.7401(7) 0.1700(4) 0.098(5) Uani 1 1 d D . .
H85A H 0.7397 0.7754 0.1901 0.118 Uiso 1 1 calc R . .
H85B H 0.7113 0.7040 0.1816 0.118 Uiso 1 1 calc R . .
C86 C 0.8094(8) 0.7152(8) 0.1653(5) 0.140(6) Uani 1 1 d D . .
H86A H 0.8366 0.7522 0.1564 0.168 Uiso 1 1 calc R . .
H86B H 0.8074 0.6823 0.1437 0.168 Uiso 1 1 calc R . .
C87 C 0.8480(10) 0.6842(10) 0.2032(5) 0.175(9) Uani 1 1 d D . .
H87A H 0.8508 0.7170 0.2248 0.210 Uiso 1 1 calc R . .
H87B H 0.8212 0.6471 0.2122 0.210 Uiso 1 1 calc R . .
C88 C 0.9144(13) 0.6616(14) 0.1974(8) 0.343(19) Uani 1 1 d . . .
H88A H 0.9343 0.6427 0.2223 0.514 Uiso 1 1 calc R . .
H88B H 0.9422 0.6982 0.1895 0.514 Uiso 1 1 calc R . .
H88C H 0.9124 0.6284 0.1764 0.514 Uiso 1 1 calc R . .
C89 C 0.4446(8) 0.7304(9) 0.0946(4) 0.133(6) Uani 1 1 d D . .
H89A H 0.4641 0.7328 0.0684 0.160 Uiso 1 1 calc R . .
H89B H 0.4141 0.6922 0.0933 0.160 Uiso 1 1 calc R . .
C90 C 0.3984(13) 0.7895(10) 0.0961(7) 0.217(11) Uani 1 1 d D . .
H90A H 0.4284 0.8277 0.1004 0.261 Uiso 1 1 calc R . .
H90B H 0.3741 0.7847 0.1207 0.261 Uiso 1 1 calc R . .
C91 C 0.3446(14) 0.8090(17) 0.0629(7) 0.304(18) Uani 1 1 d D . .
H91A H 0.3046 0.7805 0.0641 0.364 Uiso 1 1 calc R . .
H91B H 0.3630 0.8026 0.0366 0.364 Uiso 1 1 calc R . .
C92 C 0.322(2) 0.883(2) 0.0672(15) 0.66(6) Uani 1 1 d D . .
H92A H 0.2852 0.8928 0.0475 0.996 Uiso 1 1 calc R . .
H92B H 0.3608 0.9116 0.0628 0.996 Uiso 1 1 calc R . .
H92C H 0.3079 0.8904 0.0941 0.996 Uiso 1 1 calc R . .
C93 C 0.5554(7) 0.6149(8) 0.1665(5) 0.124(6) Uani 1 1 d DU . .
H93A H 0.5930 0.5958 0.1526 0.149 Uiso 1 1 calc R . .
H93B H 0.5740 0.6266 0.1937 0.149 Uiso 1 1 calc R . .
C94 C 0.5040(10) 0.5614(12) 0.1709(6) 0.259(14) Uani 1 1 d D . .
H94A H 0.5257 0.5267 0.1878 0.310 Uiso 1 1 calc R . .
H94B H 0.4669 0.5796 0.1857 0.310 Uiso 1 1 calc R . .
C95 C 0.4735(16) 0.5306(16) 0.1340(7) 0.36(2) Uani 1 1 d D . .
H95A H 0.5095 0.5100 0.1194 0.436 Uiso 1 1 calc R . .
H95B H 0.4515 0.5643 0.1166 0.436 Uiso 1 1 calc R . .
C96 C 0.420(2) 0.4775(15) 0.1441(13) 0.67(5) Uani 1 1 d D . .
H96A H 0.3983 0.4600 0.1193 1.003 Uiso 1 1 calc R . .
H96B H 0.3858 0.4973 0.1599 1.003 Uiso 1 1 calc R . .
H96C H 0.4426 0.4421 0.1593 1.003 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn1 0.0887(8) 0.0840(9) 0.0782(8) -0.0146(7) 0.0348(6) -0.0257(7)
Sn2 0.1051(9) 0.1084(11) 0.0914(9) -0.0298(8) 0.0395(7) -0.0378(8)
Sn3 0.1017(9) 0.1184(11) 0.1105(10) -0.0398(8) 0.0531(7) -0.0390(8)
Sn4 0.0839(8) 0.1009(10) 0.1011(10) -0.0328(7) 0.0318(7) -0.0224(7)
Sn5 0.0803(8) 0.0948(10) 0.0847(8) -0.0232(7) 0.0302(7) -0.0251(7)
Sn6 0.0740(7) 0.0756(8) 0.0691(7) -0.0065(6) 0.0220(6) -0.0128(6)
Sn7 0.0870(8) 0.0932(10) 0.0867(9) -0.0200(7) 0.0343(7) -0.0287(7)
Sn8 0.0751(7) 0.0833(9) 0.0693(8) -0.0080(6) 0.0222(6) -0.0115(6)
Sn9 0.0743(7) 0.0921(9) 0.0811(8) -0.0100(7) 0.0243(6) -0.0164(7)
N1 0.101(10) 0.161(14) 0.092(11) -0.047(10) 0.047(8) -0.064(10)
N2 0.090(7) 0.110(8) 0.117(8) -0.027(7) 0.041(7) -0.030(7)
N3 0.086(7) 0.103(8) 0.101(8) -0.033(7) 0.035(6) -0.029(7)
N4 0.091(10) 0.086(10) 0.108(11) -0.036(8) 0.036(8) -0.032(8)
O1 0.094(7) 0.091(8) 0.080(8) -0.005(6) 0.040(6) -0.042(6)
O2 0.111(8) 0.122(10) 0.110(10) -0.054(8) 0.053(7) -0.040(7)
O3 0.098(7) 0.080(8) 0.087(8) -0.031(6) 0.028(6) -0.046(6)
O4 0.121(7) 0.156(8) 0.125(7) -0.057(6) 0.077(6) -0.037(6)
O5 0.154(8) 0.203(9) 0.212(9) -0.075(8) 0.092(7) -0.035(7)
O6 0.076(7) 0.119(10) 0.138(10) -0.037(7) 0.067(6) -0.022(6)
O7 0.120(5) 0.118(5) 0.123(5) -0.024(4) 0.037(4) -0.019(4)
O8 0.117(5) 0.136(6) 0.122(6) -0.036(4) 0.031(4) -0.016(4)
O9 0.104(6) 0.071(6) 0.057(6) -0.016(5) 0.034(5) -0.007(5)
O10 0.089(6) 0.098(7) 0.076(7) -0.019(5) 0.058(5) -0.007(6)
O11 0.077(6) 0.083(7) 0.071(6) 0.001(5) 0.020(5) 0.001(5)
O12 0.085(6) 0.089(7) 0.066(6) 0.000(5) 0.044(5) 0.001(5)
O13 0.062(5) 0.094(7) 0.079(7) -0.008(5) 0.028(5) -0.013(5)
S1 0.110(3) 0.129(4) 0.102(3) -0.036(3) 0.047(3) -0.050(3)
S2 0.117(3) 0.113(3) 0.110(3) -0.033(3) 0.046(2) -0.037(3)
S3 0.083(3) 0.125(4) 0.102(3) -0.038(3) 0.034(2) -0.019(3)
S4 0.092(3) 0.122(4) 0.111(4) -0.051(3) 0.045(3) -0.034(3)
C1 0.122(14) 0.061(12) 0.045(11) -0.021(8) 0.003(10) -0.032(10)
C2 0.095(14) 0.099(17) 0.101(17) 0.010(13) 0.062(13) 0.008(12)
C3 0.152(18) 0.121(17) 0.087(14) -0.052(12) 0.035(13) -0.024(14)
C4 0.109(9) 0.135(10) 0.110(9) -0.018(8) 0.039(8) -0.046(8)
C5 0.123(9) 0.122(10) 0.111(9) -0.035(8) 0.023(8) -0.033(8)
C6 0.105(16) 0.071(15) 0.105(18) -0.017(14) 0.020(14) -0.001(12)
C7 0.087(12) 0.077(12) 0.122(14) -0.048(10) 0.031(11) -0.038(10)
C8 0.094(13) 0.158(17) 0.067(12) -0.029(11) 0.039(10) -0.045(12)
C9 0.114(9) 0.134(10) 0.120(10) -0.020(8) 0.036(8) -0.033(8)
C10 0.135(16) 0.24(2) 0.160(18) -0.118(16) 0.090(14) -0.049(16)
C11 0.158(16) 0.158(17) 0.149(17) -0.104(14) 0.072(14) -0.067(14)
C12 0.112(15) 0.122(16) 0.114(16) -0.070(12) 0.045(12) -0.019(13)
C13 0.058(10) 0.104(13) 0.089(12) -0.061(10) 0.033(9) -0.028(10)
C14 0.085(13) 0.090(14) 0.085(12) -0.045(10) 0.034(10) -0.041(11)
C15 0.061(11) 0.145(18) 0.120(16) -0.036(13) 0.019(11) -0.047(11)
C16 0.130(16) 0.092(15) 0.140(16) -0.061(12) 0.056(13) -0.026(13)
C17 0.107(13) 0.108(15) 0.163(17) -0.057(13) 0.078(12) -0.017(12)
C18 0.113(10) 0.109(11) 0.131(11) -0.015(9) 0.032(9) -0.019(9)
C19 0.081(12) 0.078(13) 0.054(11) -0.014(9) 0.008(9) 0.004(10)
C20 0.069(11) 0.060(11) 0.050(10) -0.016(8) 0.015(9) -0.032(9)
C21 0.119(14) 0.065(12) 0.099(13) -0.020(10) 0.049(11) -0.035(10)
C22 0.068(11) 0.093(15) 0.097(14) -0.017(11) 0.006(10) 0.016(11)
C23 0.096(14) 0.103(15) 0.090(13) -0.039(10) 0.070(11) -0.018(11)
C24 0.098(9) 0.125(10) 0.111(10) -0.034(8) -0.008(8) -0.024(8)
C25 0.058(10) 0.126(15) 0.176(18) 0.002(13) 0.041(11) -0.020(10)
C26 0.136(16) 0.146(18) 0.096(15) 0.003(12) 0.020(13) -0.060(13)
C27 0.19(2) 0.24(3) 0.095(17) 0.046(16) 0.037(15) -0.015(18)
C28 0.29(2) 0.141(18) 0.121(17) 0.047(13) 0.065(16) -0.007(16)
C29 0.122(15) 0.139(17) 0.170(19) 0.000(13) 0.041(14) -0.015(13)
C30 0.13(2) 0.29(3) 0.25(3) 0.10(2) -0.04(2) 0.08(2)
C31 0.30(4) 0.36(5) 0.36(4) 0.16(4) 0.06(4) 0.05(4)
C32 0.51(7) 0.50(7) 0.59(8) 0.10(5) -0.12(7) -0.22(6)
C33 0.128(15) 0.18(2) 0.113(15) -0.029(14) 0.036(12) -0.017(15)
C34 0.23(3) 0.35(4) 0.60(5) 0.38(4) -0.03(3) 0.02(3)
C35 0.46(4) 0.45(5) 0.50(5) 0.02(4) 0.22(4) 0.00(4)
C36 0.87(12) 0.22(4) 0.72(10) -0.08(5) 0.29(9) -0.14(6)
C37 0.099(14) 0.22(2) 0.16(2) -0.010(16) 0.037(14) -0.014(14)
C38 0.30(4) 0.48(6) 0.24(4) -0.03(3) -0.02(3) -0.08(4)
C39 0.37(6) 0.80(11) 0.73(10) -0.45(9) -0.36(6) 0.14(7)
C40 0.46(6) 0.44(6) 0.34(5) 0.04(4) -0.03(4) 0.06(5)
C41 0.201(19) 0.32(3) 0.25(2) -0.09(2) -0.035(17) 0.21(2)
C43 0.52(5) 0.58(6) 0.63(6) 0.01(5) 0.18(5) 0.27(5)
C45 0.43(4) 0.25(3) 0.16(2) 0.012(19) 0.10(2) -0.04(3)
C46 0.35(5) 0.27(5) 0.61(9) -0.01(5) 0.14(5) 0.03(4)
C47 0.45(4) 0.26(3) 0.30(3) 0.20(2) -0.07(3) -0.11(3)
C49 0.148(17) 0.083(15) 0.29(3) -0.028(16) -0.013(18) -0.028(13)
C50 0.17(2) 0.22(3) 0.31(4) 0.11(2) -0.02(2) 0.00(2)
C51 0.27(3) 0.34(3) 0.33(4) 0.05(3) -0.09(3) 0.02(3)
C52 0.38(5) 0.90(11) 0.27(4) 0.25(5) 0.09(3) 0.10(5)
C53 0.148(15) 0.122(16) 0.130(17) -0.061(14) -0.003(12) -0.052(14)
C54 0.34(3) 0.23(3) 0.12(2) -0.06(2) 0.04(2) -0.09(3)
C55 0.60(6) 0.22(4) 0.38(5) -0.02(4) 0.27(5) -0.04(4)
C56 1.01(12) 0.39(5) 0.31(5) 0.16(4) -0.21(6) 0.19(7)
C57 0.20(2) 0.14(2) 0.100(16) -0.021(13) 0.030(15) -0.017(16)
C58 0.17(2) 0.29(4) 0.26(3) 0.09(2) -0.07(2) -0.03(2)
C59 0.25(3) 0.54(6) 0.21(3) 0.19(3) -0.05(2) -0.11(3)
C61 0.175(16) 0.093(16) 0.161(19) -0.036(13) 0.034(14) 0.012(13)
C62 0.45(5) 0.23(3) 0.17(3) -0.08(2) -0.12(3) 0.10(4)
C63 0.28(3) 0.34(5) 0.29(4) -0.12(3) -0.04(3) -0.11(3)
C64 0.55(6) 0.37(5) 0.32(4) -0.08(3) -0.10(4) -0.11(4)
C65 0.140(15) 0.067(13) 0.31(3) -0.076(15) 0.035(17) 0.013(11)
C66 0.41(3) 0.38(3) 0.39(3) -0.015(10) 0.002(10) 0.000(10)
C67 0.52(4) 0.27(3) 0.14(2) 0.10(2) 0.01(2) -0.13(3)
C68 0.60(4) 0.42(4) 0.41(4) 0.02(3) 0.01(4) 0.14(3)
C69 0.088(12) 0.159(18) 0.080(12) 0.005(13) 0.012(9) -0.027(13)
C70 0.134(18) 0.17(2) 0.114(16) 0.028(16) 0.019(14) -0.020(16)
C71 0.105(15) 0.24(3) 0.16(2) 0.059(19) 0.002(14) 0.062(16)
C72 0.34(3) 0.22(3) 0.25(3) 0.00(2) 0.03(2) 0.19(3)
C73 0.123(9) 0.159(10) 0.121(10) -0.036(8) 0.022(8) -0.026(8)
C74 0.40(4) 0.54(6) 0.34(4) -0.29(4) 0.21(3) -0.31(4)
C75 0.54(5) 0.67(5) 0.50(5) -0.09(4) 0.03(4) -0.03(4)
C77 0.19(2) 0.22(3) 0.19(2) -0.10(2) 0.089(18) -0.14(2)
C78 0.25(3) 0.071(16) 0.29(3) 0.036(18) 0.13(2) -0.028(18)
C79 0.26(3) 0.38(5) 0.14(3) 0.00(3) 0.00(2) -0.02(3)
C80 0.59(7) 0.33(4) 0.28(4) 0.18(3) 0.00(4) 0.16(5)
C81 0.131(14) 0.093(14) 0.087(13) -0.006(10) 0.054(11) -0.003(11)
C82 0.18(2) 0.15(2) 0.22(2) 0.043(19) 0.020(18) -0.024(18)
C83 0.39(3) 0.26(3) 0.30(3) 0.24(2) 0.00(2) 0.10(3)
C84 0.52(6) 0.59(7) 0.45(6) 0.16(5) -0.33(5) 0.08(5)
C85 0.082(11) 0.118(14) 0.095(13) -0.008(10) 0.012(10) -0.013(10)
C86 0.119(16) 0.162(19) 0.140(18) 0.031(14) 0.012(15) 0.007(14)
C87 0.117(17) 0.26(3) 0.146(19) 0.052(17) -0.005(15) 0.068(16)
C88 0.21(3) 0.45(4) 0.36(4) -0.06(3) -0.03(3) 0.22(3)
C89 0.145(16) 0.164(19) 0.093(14) -0.023(13) 0.023(12) -0.012(14)
C90 0.24(3) 0.23(3) 0.19(3) 0.03(2) 0.02(2) 0.12(2)
C91 0.19(3) 0.50(6) 0.21(3) 0.11(3) -0.05(2) 0.05(3)
C92 0.57(8) 0.62(9) 0.83(11) 0.29(8) 0.21(7) 0.41(7)
C93 0.115(9) 0.118(10) 0.143(10) 0.004(8) 0.035(8) -0.001(8)
C94 0.23(3) 0.28(4) 0.29(4) 0.07(3) 0.15(3) 0.13(3)
C95 0.59(6) 0.34(5) 0.16(3) -0.06(3) 0.08(3) -0.10(4)
C96 0.73(9) 0.20(4) 1.03(12) 0.22(5) -0.24(8) -0.26(5)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O9 2.042(7) . ?
Sn1 C25 2.113(14) . ?
Sn1 C29 2.132(16) . ?
Sn1 O1 2.237(9) . ?
Sn1 O7 2.314(10) . ?
Sn1 O2 2.612(10) . ?
Sn2 C33 2.091(17) . ?
Sn2 C37 2.147(18) . ?
Sn2 S2 2.501(4) . ?
Sn2 S1 2.507(4) . ?
Sn2 N1 2.585(11) . ?
Sn2 N2 2.666(13) . ?
Sn3 O13 2.037(7) . ?
Sn3 C45 2.097(14) . ?
Sn3 C41 2.227(17) . ?
Sn3 O3 2.218(8) . ?
Sn3 O5 2.269(12) . ?
Sn3 O4 2.655(10) . ?
Sn4 C49 2.118(14) . ?
Sn4 C53 2.126(15) . ?
Sn4 S4 2.506(4) . ?
Sn4 S3 2.510(4) . ?
Sn4 N3 2.589(12) . ?
Sn4 N4 2.628(11) . ?
Sn5 O9 1.993(7) . ?
Sn5 C57 2.04(2) . ?
Sn5 O10 2.078(7) . ?
Sn5 C61 2.096(15) . ?
Sn5 O8 2.290(10) . ?
Sn6 O10 2.056(8) . ?
Sn6 C69 2.131(15) . ?
Sn6 C65 2.128(17) . ?
Sn6 O11 2.145(7) . ?
Sn6 O9 2.273(7) . ?
Sn6 Sn7 3.2910(16) . ?
Sn7 O11 2.035(8) . ?
Sn7 C77 2.04(2) . ?
Sn7 C73 2.109(14) . ?
Sn7 O12 2.139(7) . ?
Sn7 O10 2.159(6) . ?
Sn7 Sn8 3.2702(16) . ?
Sn8 O12 2.048(8) . ?
Sn8 C85 2.097(13) . ?
Sn8 C81 2.144(13) . ?
Sn8 O11 2.140(7) . ?
Sn8 O13 2.265(7) . ?
Sn9 O13 2.000(7) . ?
Sn9 C89 2.110(16) . ?
Sn9 O12 2.104(7) . ?
Sn9 C93 2.104(15) . ?
Sn9 O6 2.328(9) . ?
N1 C1 1.335(13) . ?
N1 C5 1.354(15) . ?
N2 C7 1.316(13) . ?
N2 C11 1.360(15) . ?
N3 C17 1.311(15) . ?
N3 C13 1.357(13) . ?
N4 C23 1.297(13) . ?
N4 C19 1.394(14) . ?
O1 C6 1.267(17) . ?
O2 C6 1.231(17) . ?
O3 C12 1.291(15) . ?
O4 C12 1.234(15) . ?
O5 C18 1.244(18) . ?
O6 C18 1.142(19) . ?
O7 C24 1.186(15) . ?
O8 C24 1.161(16) . ?
S1 C1 1.725(15) . ?
S2 C7 1.764(14) . ?
S3 C13 1.703(13) . ?
S4 C19 1.748(13) . ?
C1 C2 1.377(18) . ?
C2 C3 1.368(18) . ?
C2 C6 1.47(2) . ?
C3 C4 1.354(17) . ?
C4 C5 1.369(17) . ?
C7 C8 1.378(16) . ?
C8 C9 1.432(17) . ?
C8 C12 1.496(18) . ?
C9 C10 1.351(18) . ?
C10 C11 1.345(16) . ?
C13 C14 1.388(15) . ?
C14 C15 1.414(17) . ?
C14 C18 1.42(2) . ?
C15 C16 1.371(16) . ?
C16 C17 1.435(17) . ?
C19 C20 1.387(14) . ?
C20 C21 1.409(15) . ?
C20 C24 1.470(18) 3_665 ?
C21 C22 1.404(15) . ?
C22 C23 1.394(15) . ?
C24 C20 1.470(18) 3_665 ?
C25 C26 1.514(13) . ?
C26 C27 1.532(14) . ?
C27 C28 1.509(14) . ?
C29 C30 1.495(15) . ?
C30 C31 1.432(17) . ?
C31 C32 1.481(18) . ?
C33 C34 1.495(16) . ?
C34 C35 1.426(18) . ?
C35 C36 1.558(19) . ?
C37 C38 1.488(17) . ?
C38 C39 1.532(19) . ?
C39 C40 1.500(19) . ?
C41 C42 1.50(2) . ?
C42 C43 1.497(15) . ?
C43 C44 1.511(15) . ?
C45 C46 1.428(13) . ?
C46 C47 1.542(10) . ?
C47 C48 1.506(19) . ?
C49 C50 1.554(15) . ?
C50 C51 1.525(17) . ?
C51 C52 1.477(18) . ?
C53 C54 1.484(15) . ?
C54 C55 1.523(17) . ?
C55 C56 1.508(14) . ?
C57 C58 1.377(15) . ?
C58 C59 1.543(13) . ?
C59 C60 1.504(14) . ?
C61 C62 1.469(15) . ?
C62 C63 1.519(18) . ?
C63 C64 1.523(18) . ?
C65 C66 1.486(13) . ?
C66 C67 1.519(14) . ?
C67 C68 1.475(18) . ?
C69 C70 1.545(14) . ?
C70 C71 1.531(14) . ?
C71 C72 1.494(15) . ?
C73 C74 1.462(15) . ?
C74 C75 1.478(19) . ?
C75 C76 1.55(2) . ?
C77 C78 1.43(3) . ?
C78 C79 1.540(13) . ?
C79 C80 1.480(17) . ?
C81 C82 1.547(16) . ?
C82 C83 1.49(2) . ?
C83 C84 1.558(13) . ?
C85 C86 1.524(11) . ?
C86 C87 1.544(11) . ?
C87 C88 1.396(19) . ?
C89 C90 1.494(14) . ?
C90 C91 1.513(16) . ?
C91 C92 1.560(19) . ?
C93 C94 1.49(2) . ?
C94 C95 1.454(17) . ?
C95 C96 1.545(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Sn1 C25 105.6(4) . . ?
O9 Sn1 C29 109.1(5) . . ?
C25 Sn1 C29 143.4(6) . . ?
O9 Sn1 O1 85.2(3) . . ?
C25 Sn1 O1 100.3(5) . . ?
C29 Sn1 O1 93.7(5) . . ?
O9 Sn1 O7 89.7(3) . . ?
C25 Sn1 O7 87.1(5) . . ?
C29 Sn1 O7 82.1(5) . . ?
O1 Sn1 O7 171.9(3) . . ?
O9 Sn1 O2 137.6(3) . . ?
C25 Sn1 O2 80.0(4) . . ?
C29 Sn1 O2 82.1(5) . . ?
O1 Sn1 O2 52.8(3) . . ?
O7 Sn1 O2 132.7(3) . . ?
C33 Sn2 C37 130.8(7) . . ?
C33 Sn2 S2 105.0(4) . . ?
C37 Sn2 S2 108.8(5) . . ?
C33 Sn2 S1 108.2(4) . . ?
C37 Sn2 S1 106.9(6) . . ?
S2 Sn2 S1 89.08(13) . . ?
C33 Sn2 N1 86.2(5) . . ?
C37 Sn2 N1 83.3(6) . . ?
S2 Sn2 N1 148.3(3) . . ?
S1 Sn2 N1 59.3(3) . . ?
C33 Sn2 N2 80.3(5) . . ?
C37 Sn2 N2 87.1(6) . . ?
S2 Sn2 N2 59.7(3) . . ?
S1 Sn2 N2 148.6(3) . . ?
N1 Sn2 N2 151.9(5) . . ?
O13 Sn3 C45 106.5(9) . . ?
O13 Sn3 C41 108.7(5) . . ?
C45 Sn3 C41 141.6(9) . . ?
O13 Sn3 O3 85.8(3) . . ?
C45 Sn3 O3 102.4(7) . . ?
C41 Sn3 O3 94.9(6) . . ?
O13 Sn3 O5 92.2(4) . . ?
C45 Sn3 O5 81.8(7) . . ?
C41 Sn3 O5 82.2(7) . . ?
O3 Sn3 O5 175.7(4) . . ?
O13 Sn3 O4 138.6(3) . . ?
C45 Sn3 O4 83.5(9) . . ?
C41 Sn3 O4 80.2(6) . . ?
O3 Sn3 O4 52.8(3) . . ?
O5 Sn3 O4 129.3(4) . . ?
C49 Sn4 C53 128.6(8) . . ?
C49 Sn4 S4 107.5(5) . . ?
C53 Sn4 S4 109.5(5) . . ?
C49 Sn4 S3 106.1(5) . . ?
C53 Sn4 S3 107.3(5) . . ?
S4 Sn4 S3 91.52(13) . . ?
C49 Sn4 N3 82.6(5) . . ?
C53 Sn4 N3 81.4(5) . . ?
S4 Sn4 N3 151.7(3) . . ?
S3 Sn4 N3 60.2(3) . . ?
C49 Sn4 N4 82.2(5) . . ?
C53 Sn4 N4 86.2(5) . . ?
S4 Sn4 N4 60.4(3) . . ?
S3 Sn4 N4 151.8(3) . . ?
N3 Sn4 N4 147.8(4) . . ?
O9 Sn5 C57 117.0(6) . . ?
O9 Sn5 O10 79.0(3) . . ?
C57 Sn5 O10 95.8(5) . . ?
O9 Sn5 C61 113.8(5) . . ?
C57 Sn5 C61 128.9(7) . . ?
O10 Sn5 C61 99.1(5) . . ?
O9 Sn5 O8 91.7(3) . . ?
C57 Sn5 O8 85.2(5) . . ?
O10 Sn5 O8 170.0(3) . . ?
C61 Sn5 O8 87.9(5) . . ?
O10 Sn6 C69 110.8(5) . . ?
O10 Sn6 C65 109.8(5) . . ?
C69 Sn6 C65 139.0(6) . . ?
O10 Sn6 O11 76.6(3) . . ?
C69 Sn6 O11 98.2(4) . . ?
C65 Sn6 O11 96.5(5) . . ?
O10 Sn6 O9 73.3(3) . . ?
C69 Sn6 O9 93.1(5) . . ?
C65 Sn6 O9 92.9(5) . . ?
O11 Sn6 O9 149.9(3) . . ?
O10 Sn6 Sn7 39.80(18) . . ?
C69 Sn6 Sn7 110.6(4) . . ?
C65 Sn6 Sn7 104.1(4) . . ?
O11 Sn6 Sn7 36.9(2) . . ?
O9 Sn6 Sn7 112.98(19) . . ?
O11 Sn7 C77 120.8(6) . . ?
O11 Sn7 C73 123.5(5) . . ?
C77 Sn7 C73 115.7(7) . . ?
O11 Sn7 O12 77.2(3) . . ?
C77 Sn7 O12 100.0(6) . . ?
C73 Sn7 O12 95.0(5) . . ?
O11 Sn7 O10 76.7(3) . . ?
C77 Sn7 O10 97.0(6) . . ?
C73 Sn7 O10 95.7(5) . . ?
O12 Sn7 O10 153.6(3) . . ?
O11 Sn7 Sn8 39.59(19) . . ?
C77 Sn7 Sn8 116.7(5) . . ?
C73 Sn7 Sn8 112.8(4) . . ?
O12 Sn7 Sn8 37.7(2) . . ?
O10 Sn7 Sn8 116.1(2) . . ?
O11 Sn7 Sn6 39.28(19) . . ?
C77 Sn7 Sn6 115.8(6) . . ?
C73 Sn7 Sn6 112.0(4) . . ?
O12 Sn7 Sn6 116.1(2) . . ?
O10 Sn7 Sn6 37.6(2) . . ?
Sn8 Sn7 Sn6 78.52(4) . . ?
O12 Sn8 C85 109.3(4) . . ?
O12 Sn8 C81 111.8(5) . . ?
C85 Sn8 C81 137.8(5) . . ?
O12 Sn8 O11 77.0(3) . . ?
C85 Sn8 O11 101.1(4) . . ?
C81 Sn8 O11 96.5(4) . . ?
O12 Sn8 O13 74.0(3) . . ?
C85 Sn8 O13 89.5(4) . . ?
C81 Sn8 O13 93.2(4) . . ?
O11 Sn8 O13 151.0(3) . . ?
O12 Sn8 Sn7 39.66(18) . . ?
C85 Sn8 Sn7 110.5(4) . . ?
C81 Sn8 Sn7 106.8(4) . . ?
O11 Sn8 Sn7 37.3(2) . . ?
O13 Sn8 Sn7 113.64(19) . . ?
O13 Sn9 C89 115.0(5) . . ?
O13 Sn9 O12 78.7(3) . . ?
C89 Sn9 O12 101.0(5) . . ?
O13 Sn9 C93 111.2(5) . . ?
C89 Sn9 C93 133.1(6) . . ?
O12 Sn9 C93 94.8(5) . . ?
O13 Sn9 O6 92.2(3) . . ?
C89 Sn9 O6 85.4(5) . . ?
O12 Sn9 O6 170.4(3) . . ?
C93 Sn9 O6 85.8(5) . . ?
C1 N1 C5 120.5(14) . . ?
C1 N1 Sn2 98.8(10) . . ?
C5 N1 Sn2 140.6(12) . . ?
C7 N2 C11 117.8(14) . . ?
C7 N2 Sn2 96.0(11) . . ?
C11 N2 Sn2 145.7(12) . . ?
C17 N3 C13 119.3(13) . . ?
C17 N3 Sn4 144.5(11) . . ?
C13 N3 Sn4 96.2(10) . . ?
C23 N4 C19 119.1(13) . . ?
C23 N4 Sn4 144.1(12) . . ?
C19 N4 Sn4 96.8(9) . . ?
C6 O1 Sn1 101.0(11) . . ?
C6 O2 Sn1 84.2(11) . . ?
C12 O3 Sn3 102.3(10) . . ?
C12 O4 Sn3 83.3(11) . . ?
C18 O5 Sn3 138.1(14) . . ?
C18 O6 Sn9 140.1(14) . . ?
C24 O7 Sn1 137.8(13) . . ?
C24 O8 Sn5 136.2(13) . . ?
Sn5 O9 Sn1 134.8(3) . . ?
Sn5 O9 Sn6 101.5(3) . . ?
Sn1 O9 Sn6 123.7(3) . . ?
Sn6 O10 Sn5 106.3(3) . . ?
Sn6 O10 Sn7 102.6(3) . . ?
Sn5 O10 Sn7 150.9(4) . . ?
Sn7 O11 Sn8 103.1(3) . . ?
Sn7 O11 Sn6 103.8(3) . . ?
Sn8 O11 Sn6 151.4(4) . . ?
Sn8 O12 Sn9 105.6(3) . . ?
Sn8 O12 Sn7 102.7(3) . . ?
Sn9 O12 Sn7 151.7(4) . . ?
Sn9 O13 Sn3 131.6(3) . . ?
Sn9 O13 Sn8 101.6(3) . . ?
Sn3 O13 Sn8 126.8(3) . . ?
C1 S1 Sn2 91.7(5) . . ?
C7 S2 Sn2 91.4(6) . . ?
C13 S3 Sn4 90.6(5) . . ?
C19 S4 Sn4 92.4(6) . . ?
N1 C1 C2 122.8(16) . . ?
N1 C1 S1 110.2(12) . . ?
C2 C1 S1 127.0(14) . . ?
C3 C2 C1 114(2) . . ?
C3 C2 C6 116.4(17) . . ?
C1 C2 C6 129.6(18) . . ?
C4 C3 C2 125.5(19) . . ?
C3 C4 C5 116.8(16) . . ?
N1 C5 C4 120.2(15) . . ?
O2 C6 O1 121.9(19) . . ?
O2 C6 C2 121.6(18) . . ?
O1 C6 C2 116.2(18) . . ?
N2 C7 C8 121.7(15) . . ?
N2 C7 S2 112.6(13) . . ?
C8 C7 S2 125.7(13) . . ?
C7 C8 C9 118.2(16) . . ?
C7 C8 C12 126.0(16) . . ?
C9 C8 C12 115.6(15) . . ?
C10 C9 C8 119.7(17) . . ?
C11 C10 C9 117.1(18) . . ?
C10 C11 N2 125.3(16) . . ?
O4 C12 O3 121.4(18) . . ?
O4 C12 C8 119.6(15) . . ?
O3 C12 C8 118.9(15) . . ?
N3 C13 C14 122.6(13) . . ?
N3 C13 S3 113.0(12) . . ?
C14 C13 S3 124.4(12) . . ?
C13 C14 C15 117.2(13) . . ?
C13 C14 C18 126.0(16) . . ?
C15 C14 C18 116.7(17) . . ?
C16 C15 C14 121.0(15) . . ?
C15 C16 C17 116.8(14) . . ?
N3 C17 C16 122.9(14) . . ?
O6 C18 O5 118(2) . . ?
O6 C18 C14 126(2) . . ?
O5 C18 C14 116(2) . . ?
C20 C19 N4 121.9(12) . . ?
C20 C19 S4 127.7(12) . . ?
N4 C19 S4 110.2(12) . . ?
C19 C20 C21 115.8(13) . . ?
C19 C20 C24 122.7(14) . 3_665 ?
C21 C20 C24 121.3(15) . 3_665 ?
C20 C21 C22 122.5(14) . . ?
C23 C22 C21 115.3(13) . . ?
N4 C23 C22 124.7(14) . . ?
O8 C24 O7 124(2) . . ?
O8 C24 C20 122.2(17) . 3_665 ?
O7 C24 C20 113.7(17) . 3_665 ?
C26 C25 Sn1 116.9(10) . . ?
C25 C26 C27 113.1(14) . . ?
C28 C27 C26 111.9(14) . . ?
C30 C29 Sn1 112.5(13) . . ?
C31 C30 C29 108(2) . . ?
C30 C31 C32 110.2(18) . . ?
C34 C33 Sn2 108.6(12) . . ?
C35 C34 C33 118.0(18) . . ?
C34 C35 C36 108.0(18) . . ?
C38 C37 Sn2 120.8(16) . . ?
C37 C38 C39 132(2) . . ?
C40 C39 C38 109.5(19) . . ?
C42 C41 Sn3 161(3) . . ?
C43 C42 C41 111.9(19) . . ?
C42 C43 C44 111.9(18) . . ?
C46 C45 Sn3 130.0(14) . . ?
C45 C46 C47 114.6(16) . . ?
C48 C47 C46 106.8(16) . . ?
C50 C49 Sn4 121.7(14) . . ?
C51 C50 C49 127(2) . . ?
C52 C51 C50 118(3) . . ?
C54 C53 Sn4 116.8(12) . . ?
C53 C54 C55 111.7(15) . . ?
C56 C55 C54 105.2(16) . . ?
C58 C57 Sn5 126.5(16) . . ?
C57 C58 C59 119(2) . . ?
C60 C59 C58 106.9(15) . . ?
C62 C61 Sn5 125.2(15) . . ?
C61 C62 C63 105(2) . . ?
C62 C63 C64 103.8(16) . . ?
C66 C65 Sn6 133.2(14) . . ?
C65 C66 C67 121(3) . . ?
C68 C67 C66 110.7(16) . . ?
C70 C69 Sn6 117.6(11) . . ?
C71 C70 C69 119.5(16) . . ?
C72 C71 C70 111.4(17) . . ?
C74 C73 Sn7 120.0(15) . . ?
C73 C74 C75 147(3) . . ?
C74 C75 C76 105.2(18) . . ?
C78 C77 Sn7 107.5(14) . . ?
C77 C78 C79 112(2) . . ?
C80 C79 C78 117(3) . . ?
C82 C81 Sn8 114.2(11) . . ?
C83 C82 C81 116.3(15) . . ?
C82 C83 C84 108.4(16) . . ?
C86 C85 Sn8 120.8(10) . . ?
C85 C86 C87 117.0(14) . . ?
C88 C87 C86 115.1(17) . . ?
C90 C89 Sn9 127.6(14) . . ?
C89 C90 C91 125(2) . . ?
C90 C91 C92 111(3) . . ?
C94 C93 Sn9 120.5(12) . . ?
C95 C94 C93 117.7(18) . . ?
C94 C95 C96 110.9(18) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.085