# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Stefanie Dehnen'
_publ_contact_author_email       dehnen@chemie.uni-marburg.de

_publ_section_title              
;
Directed derivatization of organotin
sulfide compounds: synthesis and self-assembly of
an SnS backpack-like cage and a CuSnS ternary cluster
;
loop_
_publ_author_name
'Stefanie Dehnen'
'Zohreh Hassanzadeh Fard'
'Mohammad Halvagar'

# Attachment '- compound 1.CIF'

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 771421'
#TrackingRef '- compound 1.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C26 H48 N8 O2 S6 Sn4), 1.1(CH4O), 1.9(H2O)'
_chemical_formula_sum            'C27.10 H56.20 N8 O5 S6 Sn4'
_chemical_formula_weight         1241.26

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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                   11.614(2)
_cell_length_b                   25.211(5)
_cell_length_c                   16.472(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.01(3)
_cell_angle_gamma                90.00
_cell_volume                     4796.6(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       cube
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2443
_exptl_absorpt_coefficient_mu    2.360
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_T_max  0.8410
_exptl_absorpt_process_details   X-RED32

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  IPDS2T
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18273
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.75
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8325
_reflns_number_gt                7287
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Stoe X-Area'
_computing_cell_refinement       'Stoe X-Area'
_computing_data_reduction        'Stoe X-Area'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0300P)^2^+14.5976P] 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     SHELXL
_refine_ls_extinction_coef       0.00043(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         8325
_refine_ls_number_parameters     489
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0799
_refine_ls_wR_factor_gt          0.0778
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S5 S 0.93405(10) 0.06852(5) 0.27956(7) 0.0211(2) Uani 1 1 d . . .
S6 S 0.87157(10) 0.13916(5) 0.09507(7) 0.0236(3) Uani 1 1 d . . .
S3 S 0.61173(10) 0.13981(5) 0.23186(7) 0.0214(2) Uani 1 1 d . . .
S4 S 1.07937(10) 0.21682(5) 0.25525(7) 0.0222(3) Uani 1 1 d . . .
S1 S 0.86652(10) 0.16326(5) 0.43122(7) 0.0216(2) Uani 1 1 d . . .
S2 S 0.77719(10) 0.26596(5) 0.29311(7) 0.0232(3) Uani 1 1 d . . .
Sn4 Sn 1.03476(3) 0.129961(13) 0.200372(19) 0.01789(9) Uani 1 1 d . . .
Sn3 Sn 0.76504(3) 0.086942(13) 0.186527(19) 0.01847(9) Uani 1 1 d . . .
Sn2 Sn 0.68839(3) 0.189449(13) 0.353554(19) 0.01893(9) Uani 1 1 d . . .
Sn1 Sn 0.96015(3) 0.234983(12) 0.366074(19) 0.01886(9) Uani 1 1 d . . .
C1 C 1.1904(4) 0.1022(2) 0.1480(3) 0.0233(10) Uani 1 1 d . . .
C2 C 1.1591(5) 0.0959(2) 0.0561(3) 0.0283(11) Uani 1 1 d . . .
H2A H 1.0983 0.0691 0.0460 0.042 Uiso 1 1 calc R . .
H2B H 1.2278 0.0847 0.0307 0.042 Uiso 1 1 calc R . .
H2C H 1.1313 0.1299 0.0327 0.042 Uiso 1 1 calc R . .
C3 C 1.2852(4) 0.1442(2) 0.1651(3) 0.0299(12) Uani 1 1 d . . .
H3A H 1.3008 0.1497 0.2242 0.045 Uiso 1 1 calc R . .
H3B H 1.2595 0.1776 0.1389 0.045 Uiso 1 1 calc R . .
H3C H 1.3561 0.1322 0.1433 0.045 Uiso 1 1 calc R . .
C4 C 1.2288(5) 0.0486(2) 0.1839(3) 0.0280(11) Uani 1 1 d . . .
H4A H 1.1700 0.0221 0.1631 0.034 Uiso 1 1 calc R . .
H4B H 1.3019 0.0390 0.1617 0.034 Uiso 1 1 calc R . .
C5 C 1.2482(5) 0.0423(2) 0.2760(3) 0.0291(12) Uani 1 1 d . . .
C6 C 1.3067(7) -0.0075(3) 0.3073(4) 0.054(2) Uani 1 1 d . . .
H6A H 1.3722 0.0014 0.3475 0.081 Uiso 1 1 calc R . .
H6B H 1.3349 -0.0270 0.2618 0.081 Uiso 1 1 calc R . .
H6C H 1.2515 -0.0296 0.3332 0.081 Uiso 1 1 calc R . .
C7 C 0.6817(4) 0.0188(2) 0.1221(3) 0.0238(10) Uani 1 1 d . . .
C8 C 0.7014(5) 0.0235(2) 0.0319(3) 0.0291(11) Uani 1 1 d . . .
H8A H 0.7846 0.0231 0.0267 0.044 Uiso 1 1 calc R . .
H8B H 0.6679 0.0568 0.0098 0.044 Uiso 1 1 calc R . .
H8C H 0.6642 -0.0064 0.0015 0.044 Uiso 1 1 calc R . .
C9 C 0.5514(4) 0.0195(2) 0.1304(3) 0.0314(12) Uani 1 1 d . . .
H9A H 0.5145 -0.0111 0.1016 0.047 Uiso 1 1 calc R . .
H9B H 0.5174 0.0523 0.1065 0.047 Uiso 1 1 calc R . .
H9C H 0.5389 0.0177 0.1882 0.047 Uiso 1 1 calc R . .
C10 C 0.7374(5) -0.0321(2) 0.1572(3) 0.0263(11) Uani 1 1 d . . .
H10A H 0.6969 -0.0622 0.1283 0.032 Uiso 1 1 calc R . .
H10B H 0.8184 -0.0327 0.1435 0.032 Uiso 1 1 calc R . .
C11 C 0.7396(5) -0.0421(2) 0.2476(3) 0.0280(11) Uani 1 1 d . . .
C12 C 0.7843(9) -0.0948(3) 0.2778(4) 0.073(3) Uani 1 1 d . . .
H12A H 0.8553 -0.0898 0.3147 0.109 Uiso 1 1 calc R . .
H12B H 0.8011 -0.1167 0.2314 0.109 Uiso 1 1 calc R . .
H12C H 0.7258 -0.1124 0.3071 0.109 Uiso 1 1 calc R . .
C13 C 0.5604(4) 0.2197(2) 0.4303(3) 0.0258(11) Uani 1 1 d . . .
C14 C 0.5937(5) 0.2751(2) 0.4600(4) 0.0347(13) Uani 1 1 d . . .
H14A H 0.5356 0.2885 0.4939 0.052 Uiso 1 1 calc R . .
H14B H 0.5975 0.2986 0.4130 0.052 Uiso 1 1 calc R . .
H14C H 0.6695 0.2740 0.4923 0.052 Uiso 1 1 calc R . .
C15 C 0.4423(4) 0.2203(2) 0.3797(4) 0.0344(13) Uani 1 1 d . . .
H15A H 0.4219 0.1843 0.3612 0.052 Uiso 1 1 calc R . .
H15B H 0.4457 0.2435 0.3322 0.052 Uiso 1 1 calc R . .
H15C H 0.3836 0.2337 0.4132 0.052 Uiso 1 1 calc R . .
C16 C 0.5609(5) 0.1819(2) 0.5031(3) 0.0281(11) Uani 1 1 d . . .
H16A H 0.6321 0.1883 0.5404 0.034 Uiso 1 1 calc R . .
H16B H 0.4940 0.1906 0.5333 0.034 Uiso 1 1 calc R . .
C17 C 0.5554(4) 0.1237(2) 0.4815(3) 0.0251(11) Uani 1 1 d . . .
C18 C 0.4959(5) 0.0860(2) 0.5324(3) 0.0312(12) Uani 1 1 d . . .
H18A H 0.4186 0.0995 0.5398 0.047 Uiso 1 1 calc R . .
H18B H 0.5410 0.0821 0.5858 0.047 Uiso 1 1 calc R . .
H18C H 0.4890 0.0513 0.5053 0.047 Uiso 1 1 calc R . .
C19 C 1.0300(4) 0.2992(2) 0.4463(3) 0.0255(11) Uani 1 1 d . . .
C20 C 1.1249(5) 0.3278(2) 0.4043(4) 0.0333(12) Uani 1 1 d . . .
H20A H 1.1613 0.3550 0.4411 0.050 Uiso 1 1 calc R . .
H20B H 1.0902 0.3446 0.3540 0.050 Uiso 1 1 calc R . .
H20C H 1.1834 0.3021 0.3913 0.050 Uiso 1 1 calc R . .
C21 C 0.9346(5) 0.3374(2) 0.4637(4) 0.0364(13) Uani 1 1 d . . .
H21A H 0.8738 0.3181 0.4882 0.055 Uiso 1 1 calc R . .
H21B H 0.9018 0.3540 0.4126 0.055 Uiso 1 1 calc R . .
H21C H 0.9667 0.3650 0.5016 0.055 Uiso 1 1 calc R . .
C22 C 1.0815(4) 0.2728(2) 0.5256(3) 0.0285(11) Uani 1 1 d . . .
H22A H 1.1270 0.2994 0.5595 0.034 Uiso 1 1 calc R . .
H22B H 1.0174 0.2608 0.5564 0.034 Uiso 1 1 calc R . .
C23 C 1.1585(4) 0.2259(2) 0.5125(3) 0.0230(10) Uani 1 1 d . . .
C24 C 1.2568(5) 0.2142(2) 0.5748(3) 0.0319(12) Uani 1 1 d . . .
H24A H 1.3003 0.1838 0.5571 0.048 Uiso 1 1 calc R . .
H24B H 1.2273 0.2060 0.6269 0.048 Uiso 1 1 calc R . .
H24C H 1.3079 0.2452 0.5814 0.048 Uiso 1 1 calc R . .
C25 C 1.1924(4) 0.1095(2) 0.4540(3) 0.0248(11) Uani 1 1 d . . .
C26 C 0.6837(4) 0.0254(2) 0.4260(3) 0.0251(11) Uani 1 1 d . . .
N1 N 1.2116(3) 0.07904(17) 0.3195(2) 0.0218(9) Uani 1 1 d . . .
N2 N 1.2204(4) 0.07001(18) 0.4034(2) 0.0280(10) Uani 1 1 d D . .
H2 H 1.236(5) 0.0375(12) 0.423(3) 0.034 Uiso 1 1 d D . .
N3 N 1.1964(3) 0.15885(16) 0.4210(2) 0.0208(8) Uani 1 1 d D . .
H3 H 1.189(4) 0.163(2) 0.3666(13) 0.025 Uiso 1 1 d D . .
N4 N 1.1306(3) 0.20108(16) 0.4465(2) 0.0202(8) Uani 1 1 d . . .
N5 N 0.7079(3) -0.00481(16) 0.2922(2) 0.0215(8) Uani 1 1 d . . .
N6 N 0.7204(4) -0.01311(17) 0.3761(3) 0.0263(9) Uani 1 1 d D . .
H6 H 0.764(4) -0.0408(16) 0.397(3) 0.032 Uiso 1 1 d D . .
N7 N 0.6062(4) 0.06037(16) 0.3876(3) 0.0234(9) Uani 1 1 d D . .
H7 H 0.612(5) 0.062(2) 0.3335(14) 0.028 Uiso 1 1 d D . .
N8 N 0.6038(3) 0.11289(16) 0.4173(2) 0.0236(9) Uani 1 1 d . . .
O1 O 1.1727(4) 0.10103(16) 0.5249(2) 0.0371(9) Uani 1 1 d . . .
O2 O 0.7135(4) 0.02585(15) 0.4997(2) 0.0352(9) Uani 1 1 d . . .
O2MA O 0.2768(12) 0.3093(6) 0.1977(8) 0.0316(16) Uani 0.286(4) 1 d PD A 1
C2MA C 0.331(2) 0.3618(8) 0.1751(12) 0.0316(16) Uani 0.286(4) 1 d PD A 1
O2MB O 0.3745(11) 0.3468(6) 0.1677(7) 0.0316(16) Uani 0.309(7) 1 d PD B 2
C2MB C 0.2558(16) 0.3351(9) 0.2018(10) 0.0316(16) Uani 0.309(7) 1 d PD B 2
O1W O 0.4967(8) 0.3102(4) 0.1969(5) 0.0316(16) Uani 0.404(6) 1 d P C 3
O1M O 1.0359(6) -0.0464(3) 0.3391(8) 0.138(4) Uani 1 1 d D . .
H11M H 1.009(12) -0.018(4) 0.314(8) 0.166 Uiso 1 1 d D . .
C1M C 1.0537(8) -0.0599(4) 0.4222(5) 0.026(2) Uani 0.50 1 d P . .
H1M1 H 1.1367 -0.0646 0.4383 0.039 Uiso 1 1 calc R . .
H1M2 H 1.0130 -0.0931 0.4313 0.039 Uiso 1 1 calc R . .
H1M3 H 1.0237 -0.0316 0.4548 0.039 Uiso 1 1 calc R . .
O2WA O 1.0793(12) -0.1138(4) 0.1862(5) 0.058(11) Uiso 0.20(2) 1 d PR D 1
O2WB O 1.0810(12) -0.0997(4) 0.1286(5) 0.275(11) Uiso 0.80(2) 1 d PR D 2

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
S5 0.0182(5) 0.0238(6) 0.0201(6) 0.0041(5) -0.0029(4) -0.0005(5)
S6 0.0207(6) 0.0294(7) 0.0198(6) 0.0056(5) -0.0025(5) -0.0001(5)
S3 0.0183(5) 0.0227(6) 0.0224(6) -0.0018(5) -0.0021(5) 0.0022(5)
S4 0.0238(6) 0.0193(6) 0.0241(6) -0.0009(5) 0.0051(5) -0.0018(5)
S1 0.0203(6) 0.0214(6) 0.0224(6) 0.0030(5) -0.0010(4) 0.0013(5)
S2 0.0218(6) 0.0217(6) 0.0250(6) 0.0045(5) -0.0022(5) 0.0011(5)
Sn4 0.01643(16) 0.01914(17) 0.01780(16) -0.00045(12) 0.00040(12) 0.00092(12)
Sn3 0.01688(16) 0.01906(17) 0.01858(17) -0.00115(12) -0.00235(12) -0.00051(12)
Sn2 0.01690(16) 0.01865(17) 0.02085(17) -0.00062(13) 0.00013(12) 0.00076(12)
Sn1 0.01753(16) 0.01795(17) 0.02074(17) -0.00185(13) 0.00028(12) 0.00033(12)
C1 0.022(2) 0.028(3) 0.021(2) -0.003(2) 0.0028(19) 0.007(2)
C2 0.033(3) 0.029(3) 0.022(3) 0.003(2) 0.004(2) 0.005(2)
C3 0.023(2) 0.039(3) 0.029(3) 0.003(2) 0.007(2) 0.001(2)
C4 0.030(3) 0.032(3) 0.023(3) 0.000(2) 0.004(2) 0.014(2)
C5 0.036(3) 0.029(3) 0.022(3) 0.002(2) 0.002(2) 0.012(2)
C6 0.090(5) 0.047(4) 0.026(3) 0.005(3) 0.007(3) 0.042(4)
C7 0.023(2) 0.026(3) 0.021(2) -0.006(2) -0.0063(19) 0.001(2)
C8 0.039(3) 0.026(3) 0.021(3) -0.002(2) -0.004(2) 0.003(2)
C9 0.023(3) 0.033(3) 0.035(3) -0.007(2) -0.011(2) -0.005(2)
C10 0.033(3) 0.022(3) 0.023(3) -0.007(2) -0.001(2) -0.001(2)
C11 0.038(3) 0.021(3) 0.024(3) 0.000(2) -0.003(2) -0.002(2)
C12 0.158(9) 0.028(4) 0.030(3) 0.000(3) 0.003(4) 0.030(4)
C13 0.023(2) 0.023(3) 0.033(3) -0.001(2) 0.010(2) 0.001(2)
C14 0.035(3) 0.026(3) 0.045(3) -0.006(2) 0.013(3) 0.001(2)
C15 0.024(3) 0.035(3) 0.044(3) 0.005(3) 0.005(2) 0.006(2)
C16 0.028(3) 0.027(3) 0.030(3) -0.002(2) 0.008(2) 0.000(2)
C17 0.023(2) 0.028(3) 0.025(3) 0.002(2) 0.004(2) 0.001(2)
C18 0.029(3) 0.030(3) 0.036(3) 0.008(2) 0.008(2) 0.004(2)
C19 0.023(2) 0.019(2) 0.033(3) -0.007(2) -0.003(2) -0.001(2)
C20 0.034(3) 0.026(3) 0.039(3) -0.004(2) -0.001(2) -0.009(2)
C21 0.033(3) 0.029(3) 0.045(3) -0.014(3) -0.003(2) 0.007(2)
C22 0.026(3) 0.031(3) 0.028(3) -0.010(2) -0.003(2) 0.002(2)
C23 0.019(2) 0.027(3) 0.022(3) -0.003(2) -0.0004(19) -0.002(2)
C24 0.031(3) 0.037(3) 0.026(3) -0.006(2) -0.004(2) 0.003(2)
C25 0.028(3) 0.028(3) 0.018(2) 0.002(2) -0.0012(19) 0.005(2)
C26 0.031(3) 0.020(3) 0.025(3) 0.002(2) 0.002(2) -0.003(2)
N1 0.0192(19) 0.028(2) 0.018(2) 0.0016(17) 0.0004(16) 0.0037(17)
N2 0.042(3) 0.026(2) 0.016(2) 0.0050(18) 0.0023(18) 0.014(2)
N3 0.0195(19) 0.025(2) 0.018(2) -0.0033(17) 0.0004(16) 0.0052(16)
N4 0.0144(18) 0.022(2) 0.024(2) -0.0025(17) 0.0012(16) 0.0031(16)
N5 0.0206(19) 0.023(2) 0.020(2) -0.0010(17) -0.0024(16) -0.0031(16)
N6 0.039(2) 0.020(2) 0.020(2) 0.0019(17) 0.0011(18) 0.0038(18)
N7 0.031(2) 0.018(2) 0.022(2) -0.0010(17) 0.0020(18) -0.0013(17)
N8 0.026(2) 0.021(2) 0.024(2) -0.0011(17) 0.0010(17) -0.0025(17)
O1 0.058(3) 0.033(2) 0.0215(19) 0.0039(16) 0.0093(17) 0.0112(19)
O2 0.053(2) 0.029(2) 0.022(2) -0.0018(16) -0.0022(17) 0.0084(18)
O2MA 0.043(4) 0.042(4) 0.012(2) -0.003(3) 0.014(2) -0.016(3)
C2MA 0.043(4) 0.042(4) 0.012(2) -0.003(3) 0.014(2) -0.016(3)
O2MB 0.043(4) 0.042(4) 0.012(2) -0.003(3) 0.014(2) -0.016(3)
C2MB 0.043(4) 0.042(4) 0.012(2) -0.003(3) 0.014(2) -0.016(3)
O1W 0.043(4) 0.042(4) 0.012(2) -0.003(3) 0.014(2) -0.016(3)
O1M 0.064(4) 0.076(5) 0.273(12) 0.087(6) 0.008(6) 0.004(4)
C1M 0.018(5) 0.043(6) 0.015(5) 0.010(4) -0.004(4) -0.015(4)

_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
S5 Sn3 2.4057(14) . ?
S5 Sn4 2.4059(13) . ?
S6 Sn3 2.4340(13) . ?
S6 Sn4 2.4425(14) . ?
S3 Sn3 2.4048(12) . ?
S3 Sn2 2.4502(13) . ?
S4 Sn4 2.4046(13) . ?
S4 Sn1 2.4472(13) . ?
S1 Sn2 2.4080(14) . ?
S1 Sn1 2.4184(13) . ?
S2 Sn2 2.4476(13) . ?
S2 Sn1 2.4566(14) . ?
Sn4 C1 2.197(4) . ?
Sn3 C7 2.191(5) . ?
Sn2 C13 2.187(5) . ?
Sn2 N8 2.451(4) . ?
Sn1 C19 2.191(5) . ?
Sn1 N4 2.420(4) . ?
C1 C4 1.522(7) . ?
C1 C2 1.528(7) . ?
C1 C3 1.533(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.517(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N1 1.272(6) . ?
C5 C6 1.493(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C10 1.522(7) . ?
C7 C8 1.531(7) . ?
C7 C9 1.534(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.508(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N5 1.272(7) . ?
C11 C12 1.491(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.518(7) . ?
C13 C15 1.529(7) . ?
C13 C16 1.531(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.511(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N8 1.278(6) . ?
C17 C18 1.485(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.519(7) . ?
C19 C22 1.531(7) . ?
C19 C20 1.540(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.512(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N4 1.267(6) . ?
C23 C24 1.482(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O1 1.231(6) . ?
C25 N2 1.359(7) . ?
C25 N3 1.360(7) . ?
C26 O2 1.228(6) . ?
C26 N7 1.366(7) . ?
C26 N6 1.369(7) . ?
N1 N2 1.394(6) . ?
N2 H2 0.89(2) . ?
N3 N4 1.401(5) . ?
N3 H3 0.896(19) . ?
N5 N6 1.391(6) . ?
N6 H6 0.91(2) . ?
N7 N8 1.413(6) . ?
N7 H7 0.901(19) . ?
O2MA C2MA 1.528(17) . ?
O2MB C2MB 1.571(16) . ?
O1M C1M 1.405(13) . ?
O1M H11M 0.87(2) . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?

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
Sn3 S5 Sn4 86.61(4) . . ?
Sn3 S6 Sn4 85.18(4) . . ?
Sn3 S3 Sn2 108.64(5) . . ?
Sn4 S4 Sn1 109.54(5) . . ?
Sn2 S1 Sn1 87.73(4) . . ?
Sn2 S2 Sn1 86.00(4) . . ?
C1 Sn4 S4 106.49(14) . . ?
C1 Sn4 S5 118.31(14) . . ?
S4 Sn4 S5 118.70(4) . . ?
C1 Sn4 S6 111.15(13) . . ?
S4 Sn4 S6 107.52(5) . . ?
S5 Sn4 S6 93.50(4) . . ?
C7 Sn3 S3 106.33(13) . . ?
C7 Sn3 S5 116.53(13) . . ?
S3 Sn3 S5 119.37(4) . . ?
C7 Sn3 S6 110.61(14) . . ?
S3 Sn3 S6 109.47(5) . . ?
S5 Sn3 S6 93.72(4) . . ?
C13 Sn2 S1 112.73(15) . . ?
C13 Sn2 S2 107.56(14) . . ?
S1 Sn2 S2 93.27(4) . . ?
C13 Sn2 S3 116.12(14) . . ?
S1 Sn2 S3 120.86(5) . . ?
S2 Sn2 S3 101.67(4) . . ?
C13 Sn2 N8 72.50(16) . . ?
S1 Sn2 N8 85.24(10) . . ?
S2 Sn2 N8 178.38(10) . . ?
S3 Sn2 N8 79.67(10) . . ?
C19 Sn1 S1 116.12(14) . . ?
C19 Sn1 N4 72.58(16) . . ?
S1 Sn1 N4 82.71(10) . . ?
C19 Sn1 S4 112.67(14) . . ?
S1 Sn1 S4 120.46(4) . . ?
N4 Sn1 S4 81.26(10) . . ?
C19 Sn1 S2 107.87(14) . . ?
S1 Sn1 S2 92.79(4) . . ?
N4 Sn1 S2 175.06(10) . . ?
S4 Sn1 S2 102.86(5) . . ?
C4 C1 C2 108.8(4) . . ?
C4 C1 C3 111.5(4) . . ?
C2 C1 C3 110.2(4) . . ?
C4 C1 Sn4 110.5(3) . . ?
C2 C1 Sn4 107.6(3) . . ?
C3 C1 Sn4 108.2(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C1 119.2(4) . . ?
C5 C4 H4A 107.5 . . ?
C1 C4 H4A 107.5 . . ?
C5 C4 H4B 107.5 . . ?
C1 C4 H4B 107.5 . . ?
H4A C4 H4B 107.0 . . ?
N1 C5 C6 125.8(5) . . ?
N1 C5 C4 117.6(4) . . ?
C6 C5 C4 116.6(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C10 C7 C8 109.4(4) . . ?
C10 C7 C9 111.1(4) . . ?
C8 C7 C9 109.5(4) . . ?
C10 C7 Sn3 109.2(3) . . ?
C8 C7 Sn3 107.8(3) . . ?
C9 C7 Sn3 109.8(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C7 118.6(4) . . ?
C11 C10 H10A 107.7 . . ?
C7 C10 H10A 107.7 . . ?
C11 C10 H10B 107.7 . . ?
C7 C10 H10B 107.7 . . ?
H10A C10 H10B 107.1 . . ?
N5 C11 C12 125.3(5) . . ?
N5 C11 C10 118.0(5) . . ?
C12 C11 C10 116.7(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 110.4(5) . . ?
C14 C13 C16 109.9(5) . . ?
C15 C13 C16 111.3(4) . . ?
C14 C13 Sn2 110.0(3) . . ?
C15 C13 Sn2 108.3(4) . . ?
C16 C13 Sn2 106.8(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C13 115.0(4) . . ?
C17 C16 H16A 108.5 . . ?
C13 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C13 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
N8 C17 C18 127.0(5) . . ?
N8 C17 C16 113.0(4) . . ?
C18 C17 C16 120.0(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C22 110.0(4) . . ?
C21 C19 C20 111.0(5) . . ?
C22 C19 C20 110.7(4) . . ?
C21 C19 Sn1 110.6(3) . . ?
C22 C19 Sn1 106.2(3) . . ?
C20 C19 Sn1 108.2(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C19 113.7(4) . . ?
C23 C22 H22A 108.8 . . ?
C19 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C19 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
N4 C23 C24 127.3(5) . . ?
N4 C23 C22 114.0(4) . . ?
C24 C23 C22 118.8(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 N2 122.3(5) . . ?
O1 C25 N3 123.7(5) . . ?
N2 C25 N3 113.9(4) . . ?
O2 C26 N7 123.8(5) . . ?
O2 C26 N6 121.7(5) . . ?
N7 C26 N6 114.3(4) . . ?
C5 N1 N2 116.5(4) . . ?
C25 N2 N1 119.4(4) . . ?
C25 N2 H2 121(4) . . ?
N1 N2 H2 120(4) . . ?
C25 N3 N4 122.2(4) . . ?
C25 N3 H3 120(4) . . ?
N4 N3 H3 103(4) . . ?
C23 N4 N3 122.3(4) . . ?
C23 N4 Sn1 114.7(3) . . ?
N3 N4 Sn1 123.0(3) . . ?
C11 N5 N6 117.2(4) . . ?
C26 N6 N5 118.9(4) . . ?
C26 N6 H6 121(4) . . ?
N5 N6 H6 119(4) . . ?
C26 N7 N8 118.7(4) . . ?
C26 N7 H7 112(4) . . ?
N8 N7 H7 107(4) . . ?
C17 N8 N7 120.8(4) . . ?
C17 N8 Sn2 114.7(3) . . ?
N7 N8 Sn2 124.5(3) . . ?
C1M O1M H11M 132(10) . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 S4 Sn4 C1 -153.74(14) . . . . ?
Sn1 S4 Sn4 S5 -17.19(7) . . . . ?
Sn1 S4 Sn4 S6 87.05(6) . . . . ?
Sn3 S5 Sn4 C1 -123.86(15) . . . . ?
Sn3 S5 Sn4 S4 104.65(5) . . . . ?
Sn3 S5 Sn4 S6 -7.53(4) . . . . ?
Sn3 S6 Sn4 C1 129.67(15) . . . . ?
Sn3 S6 Sn4 S4 -114.14(4) . . . . ?
Sn3 S6 Sn4 S5 7.45(4) . . . . ?
Sn2 S3 Sn3 C7 153.13(14) . . . . ?
Sn2 S3 Sn3 S5 18.78(7) . . . . ?
Sn2 S3 Sn3 S6 -87.36(5) . . . . ?
Sn4 S5 Sn3 C7 122.82(15) . . . . ?
Sn4 S5 Sn3 S3 -107.27(5) . . . . ?
Sn4 S5 Sn3 S6 7.56(4) . . . . ?
Sn4 S6 Sn3 C7 -127.63(14) . . . . ?
Sn4 S6 Sn3 S3 115.53(4) . . . . ?
Sn4 S6 Sn3 S5 -7.46(4) . . . . ?
Sn1 S1 Sn2 C13 -114.08(15) . . . . ?
Sn1 S1 Sn2 S2 -3.49(4) . . . . ?
Sn1 S1 Sn2 S3 102.18(5) . . . . ?
Sn1 S1 Sn2 N8 177.15(10) . . . . ?
Sn1 S2 Sn2 C13 118.54(15) . . . . ?
Sn1 S2 Sn2 S1 3.45(4) . . . . ?
Sn1 S2 Sn2 S3 -119.00(4) . . . . ?
Sn1 S2 Sn2 N8 27(4) . . . . ?
Sn3 S3 Sn2 C13 -160.52(15) . . . . ?
Sn3 S3 Sn2 S1 -17.92(7) . . . . ?
Sn3 S3 Sn2 S2 83.11(5) . . . . ?
Sn3 S3 Sn2 N8 -95.97(11) . . . . ?
Sn2 S1 Sn1 C19 114.95(15) . . . . ?
Sn2 S1 Sn1 N4 -178.55(10) . . . . ?
Sn2 S1 Sn1 S4 -103.21(5) . . . . ?
Sn2 S1 Sn1 S2 3.48(4) . . . . ?
Sn4 S4 Sn1 C19 161.01(15) . . . . ?
Sn4 S4 Sn1 S1 17.96(7) . . . . ?
Sn4 S4 Sn1 N4 94.11(11) . . . . ?
Sn4 S4 Sn1 S2 -83.11(5) . . . . ?
Sn2 S2 Sn1 C19 -122.04(15) . . . . ?
Sn2 S2 Sn1 S1 -3.43(4) . . . . ?
Sn2 S2 Sn1 N4 -27.5(12) . . . . ?
Sn2 S2 Sn1 S4 118.69(4) . . . . ?
S4 Sn4 C1 C4 125.4(3) . . . . ?
S5 Sn4 C1 C4 -11.4(4) . . . . ?
S6 Sn4 C1 C4 -117.8(3) . . . . ?
S4 Sn4 C1 C2 -116.0(3) . . . . ?
S5 Sn4 C1 C2 107.2(3) . . . . ?
S6 Sn4 C1 C2 0.8(4) . . . . ?
S4 Sn4 C1 C3 3.1(4) . . . . ?
S5 Sn4 C1 C3 -133.7(3) . . . . ?
S6 Sn4 C1 C3 119.9(3) . . . . ?
C2 C1 C4 C5 -171.4(5) . . . . ?
C3 C1 C4 C5 66.9(6) . . . . ?
Sn4 C1 C4 C5 -53.5(6) . . . . ?
C1 C4 C5 N1 12.6(8) . . . . ?
C1 C4 C5 C6 -168.8(6) . . . . ?
S3 Sn3 C7 C10 -127.8(3) . . . . ?
S5 Sn3 C7 C10 8.0(4) . . . . ?
S6 Sn3 C7 C10 113.4(3) . . . . ?
S3 Sn3 C7 C8 113.4(3) . . . . ?
S5 Sn3 C7 C8 -110.8(3) . . . . ?
S6 Sn3 C7 C8 -5.4(4) . . . . ?
S3 Sn3 C7 C9 -5.8(4) . . . . ?
S5 Sn3 C7 C9 130.1(3) . . . . ?
S6 Sn3 C7 C9 -124.6(3) . . . . ?
C8 C7 C10 C11 173.7(4) . . . . ?
C9 C7 C10 C11 -65.3(6) . . . . ?
Sn3 C7 C10 C11 55.9(5) . . . . ?
C7 C10 C11 N5 -8.5(7) . . . . ?
C7 C10 C11 C12 174.1(6) . . . . ?
S1 Sn2 C13 C14 74.9(4) . . . . ?
S2 Sn2 C13 C14 -26.5(4) . . . . ?
S3 Sn2 C13 C14 -139.6(3) . . . . ?
N8 Sn2 C13 C14 151.8(4) . . . . ?
S1 Sn2 C13 C15 -164.4(3) . . . . ?
S2 Sn2 C13 C15 94.2(3) . . . . ?
S3 Sn2 C13 C15 -18.8(4) . . . . ?
N8 Sn2 C13 C15 -87.5(4) . . . . ?
S1 Sn2 C13 C16 -44.4(4) . . . . ?
S2 Sn2 C13 C16 -145.8(3) . . . . ?
S3 Sn2 C13 C16 101.2(3) . . . . ?
N8 Sn2 C13 C16 32.5(3) . . . . ?
C14 C13 C16 C17 -167.0(4) . . . . ?
C15 C13 C16 C17 70.3(6) . . . . ?
Sn2 C13 C16 C17 -47.8(5) . . . . ?
C13 C16 C17 N8 30.9(6) . . . . ?
C13 C16 C17 C18 -148.0(5) . . . . ?
S1 Sn1 C19 C21 -80.8(4) . . . . ?
N4 Sn1 C19 C21 -153.2(4) . . . . ?
S4 Sn1 C19 C21 134.5(4) . . . . ?
S2 Sn1 C19 C21 21.7(4) . . . . ?
S1 Sn1 C19 C22 38.6(3) . . . . ?
N4 Sn1 C19 C22 -33.8(3) . . . . ?
S4 Sn1 C19 C22 -106.2(3) . . . . ?
S2 Sn1 C19 C22 141.0(3) . . . . ?
S1 Sn1 C19 C20 157.5(3) . . . . ?
N4 Sn1 C19 C20 85.1(3) . . . . ?
S4 Sn1 C19 C20 12.8(4) . . . . ?
S2 Sn1 C19 C20 -100.1(3) . . . . ?
C21 C19 C22 C23 167.6(4) . . . . ?
C20 C19 C22 C23 -69.4(5) . . . . ?
Sn1 C19 C22 C23 47.9(5) . . . . ?
C19 C22 C23 N4 -30.2(6) . . . . ?
C19 C22 C23 C24 148.8(5) . . . . ?
C6 C5 N1 N2 -4.5(8) . . . . ?
C4 C5 N1 N2 174.0(4) . . . . ?
O1 C25 N2 N1 163.0(5) . . . . ?
N3 C25 N2 N1 -21.4(7) . . . . ?
C5 N1 N2 C25 174.2(5) . . . . ?
O1 C25 N3 N4 -30.0(7) . . . . ?
N2 C25 N3 N4 154.4(4) . . . . ?
C24 C23 N4 N3 -3.4(8) . . . . ?
C22 C23 N4 N3 175.4(4) . . . . ?
C24 C23 N4 Sn1 179.1(4) . . . . ?
C22 C23 N4 Sn1 -2.0(5) . . . . ?
C25 N3 N4 C23 77.1(6) . . . . ?
C25 N3 N4 Sn1 -105.6(4) . . . . ?
C19 Sn1 N4 C23 22.2(4) . . . . ?
S1 Sn1 N4 C23 -98.1(3) . . . . ?
S4 Sn1 N4 C23 139.4(3) . . . . ?
S2 Sn1 N4 C23 -73.8(13) . . . . ?
C19 Sn1 N4 N3 -155.2(4) . . . . ?
S1 Sn1 N4 N3 84.4(3) . . . . ?
S4 Sn1 N4 N3 -38.1(3) . . . . ?
S2 Sn1 N4 N3 108.7(11) . . . . ?
C12 C11 N5 N6 2.8(9) . . . . ?
C10 C11 N5 N6 -174.4(4) . . . . ?
O2 C26 N6 N5 -164.4(5) . . . . ?
N7 C26 N6 N5 19.9(6) . . . . ?
C11 N5 N6 C26 -177.9(5) . . . . ?
O2 C26 N7 N8 34.2(7) . . . . ?
N6 C26 N7 N8 -150.2(4) . . . . ?
C18 C17 N8 N7 -0.7(8) . . . . ?
C16 C17 N8 N7 -179.5(4) . . . . ?
C18 C17 N8 Sn2 179.2(4) . . . . ?
C16 C17 N8 Sn2 0.4(5) . . . . ?
C26 N7 N8 C17 -77.3(6) . . . . ?
C26 N7 N8 Sn2 102.7(4) . . . . ?
C13 Sn2 N8 C17 -20.5(4) . . . . ?
S1 Sn2 N8 C17 95.2(4) . . . . ?
S2 Sn2 N8 C17 72(4) . . . . ?
S3 Sn2 N8 C17 -142.3(4) . . . . ?
C13 Sn2 N8 N7 159.4(4) . . . . ?
S1 Sn2 N8 N7 -84.9(3) . . . . ?
S2 Sn2 N8 N7 -108(4) . . . . ?
S3 Sn2 N8 N7 37.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O2 0.89(2) 2.09(3) 2.953(6) 162(5) 3_756
N3 H3 S4 0.896(19) 2.52(4) 3.265(4) 141(4) .
N6 H6 O1 0.91(2) 2.07(3) 2.948(6) 161(5) 3_756
N7 H7 N5 0.901(19) 2.18(5) 2.638(6) 111(4) .
N7 H7 S3 0.901(19) 2.57(4) 3.261(4) 133(5) .

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.373
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.113

# Attachment '- compound 3.CIF'

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 771422'
#TrackingRef '- compound 3.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C78 H100 Cu4 N8 O2 P4 S8 Sn4), 2(C4H8O)'
_chemical_formula_sum            'C86 H116 Cu4 N8 O4 P4 S8 Sn4'
_chemical_formula_weight         2435.15

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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                   13.875(3)
_cell_length_b                   20.617(4)
_cell_length_c                   17.955(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.05(3)
_cell_angle_gamma                90.00
_cell_volume                     5128.9(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

__exptl_crystal_description      plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528
_exptl_absorpt_coefficient_mu    2.047
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5101
_exptl_absorpt_correction_T_max  0.8700
_exptl_absorpt_process_details   X-RED32

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  IPDS2T
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27791
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9038
_reflns_number_gt                6567
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'XAREA 1.38 (Stoe 2006)'
_computing_cell_refinement       'XAREA 1.38 (Stoe 2006)'
_computing_data_reduction        'XAREA 1.38 (Stoe 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0140P)^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         9038
_refine_ls_number_parameters     568
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0490
_refine_ls_wR_factor_gt          0.0469
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.7022(3) 0.45149(19) 0.7173(2) 0.0215(9) Uani 1 1 d . . .
C1T C 0.5352(3) 0.3312(2) 0.1149(2) 0.0336(10) Uani 1 1 d . . .
H1T1 H 0.5369 0.3787 0.1069 0.040 Uiso 1 1 calc R . .
H1T2 H 0.5978 0.3174 0.1388 0.040 Uiso 1 1 calc R . .
C2 C 0.6365(3) 0.4283(2) 0.7780(2) 0.0306(10) Uani 1 1 d . . .
H2A H 0.6654 0.4400 0.8272 0.046 Uiso 1 1 calc R . .
H2B H 0.6290 0.3811 0.7749 0.046 Uiso 1 1 calc R . .
H2C H 0.5731 0.4490 0.7708 0.046 Uiso 1 1 calc R . .
C2T C 0.4538(3) 0.3134(2) 0.1629(2) 0.0340(10) Uani 1 1 d . . .
H2T1 H 0.3983 0.3431 0.1547 0.041 Uiso 1 1 calc R . .
H2T2 H 0.4748 0.3136 0.2165 0.041 Uiso 1 1 calc R . .
C3 C 0.7117(3) 0.5251(2) 0.7186(2) 0.0354(10) Uani 1 1 d . . .
H3A H 0.6477 0.5448 0.7107 0.053 Uiso 1 1 calc R . .
H3B H 0.7530 0.5390 0.6790 0.053 Uiso 1 1 calc R . .
H3C H 0.7406 0.5388 0.7671 0.053 Uiso 1 1 calc R . .
C3T C 0.4403(3) 0.2524(2) 0.0536(3) 0.0390(11) Uani 1 1 d D . .
H3T1 H 0.4564 0.2101 0.0313 0.047 Uiso 1 1 calc R . .
H3T2 H 0.3797 0.2687 0.0286 0.047 Uiso 1 1 calc R . .
C4 C 0.7999(2) 0.4172(2) 0.72983(19) 0.0223(8) Uani 1 1 d . . .
H4A H 0.8243 0.4249 0.7819 0.027 Uiso 1 1 calc R . .
H4B H 0.7900 0.3699 0.7236 0.027 Uiso 1 1 calc R . .
C4T C 0.4292(3) 0.2454(2) 0.1359(3) 0.0384(11) Uani 1 1 d . . .
H4T1 H 0.4747 0.2130 0.1583 0.046 Uiso 1 1 calc R . .
H4T2 H 0.3624 0.2333 0.1470 0.046 Uiso 1 1 calc R . .
C5 C 0.8755(2) 0.4389(2) 0.6780(2) 0.0245(9) Uani 1 1 d . . .
C6 C 0.9545(4) 0.4827(3) 0.7056(2) 0.0603(18) Uani 1 1 d . . .
H6A H 1.0169 0.4617 0.6990 0.090 Uiso 1 1 calc R . .
H6B H 0.9477 0.4918 0.7586 0.090 Uiso 1 1 calc R . .
H6C H 0.9511 0.5234 0.6774 0.090 Uiso 1 1 calc R . .
C7 C 0.8978(2) 0.42884(19) 0.4851(2) 0.0194(8) Uani 1 1 d . . .
C8 C 0.8913(3) 0.3481(2) 0.3299(2) 0.0253(9) Uani 1 1 d . . .
H8A H 0.9380 0.3813 0.3167 0.038 Uiso 1 1 calc R . .
H8B H 0.8819 0.3173 0.2887 0.038 Uiso 1 1 calc R . .
H8C H 0.9158 0.3251 0.3748 0.038 Uiso 1 1 calc R . .
C9 C 0.7979(2) 0.37942(18) 0.3446(2) 0.0201(8) Uani 1 1 d . . .
C10 C 0.7305(3) 0.39927(19) 0.2806(2) 0.0236(9) Uani 1 1 d . . .
H10A H 0.6767 0.3677 0.2756 0.028 Uiso 1 1 calc R . .
H10B H 0.7654 0.3980 0.2339 0.028 Uiso 1 1 calc R . .
C11 C 0.6888(2) 0.46769(19) 0.29048(19) 0.0188(8) Uani 1 1 d . . .
C12 C 0.7679(3) 0.51913(19) 0.2910(2) 0.0235(9) Uani 1 1 d . . .
H12A H 0.7992 0.5182 0.2434 0.035 Uiso 1 1 calc R . .
H12B H 0.8159 0.5102 0.3318 0.035 Uiso 1 1 calc R . .
H12C H 0.7395 0.5620 0.2982 0.035 Uiso 1 1 calc R . .
C13 C 0.6111(3) 0.4811(2) 0.2295(2) 0.0243(9) Uani 1 1 d . . .
H13A H 0.5846 0.5246 0.2363 0.036 Uiso 1 1 calc R . .
H13B H 0.5595 0.4489 0.2322 0.036 Uiso 1 1 calc R . .
H13C H 0.6392 0.4784 0.1807 0.036 Uiso 1 1 calc R . .
C018 C 0.6805(4) 0.0945(2) 0.5923(3) 0.0532(14) Uani 1 1 d . . .
H018 H 0.7104 0.1030 0.6401 0.064 Uiso 1 1 calc R . .
C020 C 0.0900(3) 0.2528(2) 0.3276(2) 0.0288(10) Uani 1 1 d . . .
H020 H 0.0269 0.2347 0.3243 0.035 Uiso 1 1 calc R . .
C022 C 0.5949(4) 0.0718(2) 0.4551(3) 0.0457(12) Uani 1 1 d . . .
H022 H 0.5651 0.0631 0.4073 0.055 Uiso 1 1 calc R . .
C023 C 0.4352(3) 0.1856(2) 0.6110(2) 0.0292(10) Uani 1 1 d . . .
H023 H 0.4950 0.1843 0.6393 0.035 Uiso 1 1 calc R . .
C025 C 0.3181(3) 0.24491(19) 0.5337(2) 0.0202(8) Uani 1 1 d . . .
C027 C 0.2228(2) 0.29870(19) 0.4020(2) 0.0205(8) Uani 1 1 d . . .
C030 C 0.1410(3) 0.2594(2) 0.2642(2) 0.0293(10) Uani 1 1 d . . .
H030 H 0.1135 0.2454 0.2174 0.035 Uiso 1 1 calc R . .
C032 C 0.2610(3) 0.1896(2) 0.5298(2) 0.0283(9) Uani 1 1 d . . .
H032 H 0.2008 0.1904 0.5020 0.034 Uiso 1 1 calc R . .
C033 C 0.4061(3) 0.2422(2) 0.5745(2) 0.0247(9) Uani 1 1 d . . .
H033 H 0.4466 0.2794 0.5774 0.030 Uiso 1 1 calc R . .
C035 C 0.7712(3) 0.16527(19) 0.3684(2) 0.0276(9) Uani 1 1 d . . .
H035 H 0.7804 0.1465 0.4166 0.033 Uiso 1 1 calc R . .
C038 C 0.2907(3) 0.1334(2) 0.5659(2) 0.0330(10) Uani 1 1 d . . .
H038 H 0.2511 0.0958 0.5628 0.040 Uiso 1 1 calc R . .
C040 C 0.7472(3) 0.2202(2) 0.2293(2) 0.0316(10) Uani 1 1 d . . .
H040 H 0.7391 0.2398 0.1815 0.038 Uiso 1 1 calc R . .
C042 C 0.1301(3) 0.27236(19) 0.3958(2) 0.0251(9) Uani 1 1 d . . .
H042 H 0.0943 0.2678 0.4392 0.030 Uiso 1 1 calc R . .
C043 C 0.2310(3) 0.2861(2) 0.2688(2) 0.0292(10) Uani 1 1 d . . .
H043 H 0.2654 0.2915 0.2249 0.035 Uiso 1 1 calc R . .
C044 C 0.2728(3) 0.3054(2) 0.3377(2) 0.0255(9) Uani 1 1 d . . .
H044 H 0.3360 0.3233 0.3405 0.031 Uiso 1 1 calc R . .
C045 C 0.6851(3) 0.19563(19) 0.3489(2) 0.0238(9) Uani 1 1 d . . .
C046 C 0.1816(3) 0.34824(19) 0.5452(2) 0.0235(9) Uani 1 1 d . . .
H04A H 0.1378 0.3115 0.5511 0.035 Uiso 1 1 calc R . .
H04B H 0.1467 0.3837 0.5193 0.035 Uiso 1 1 calc R . .
H04C H 0.2062 0.3632 0.5944 0.035 Uiso 1 1 calc R . .
C047 C 0.6617(3) 0.0323(2) 0.5718(2) 0.0389(11) Uani 1 1 d . . .
H047 H 0.6780 -0.0025 0.6046 0.047 Uiso 1 1 calc R . .
C049 C 0.8448(3) 0.1615(2) 0.3190(2) 0.0327(10) Uani 1 1 d . . .
H049 H 0.9037 0.1404 0.3335 0.039 Uiso 1 1 calc R . .
C051 C 0.6740(3) 0.2240(2) 0.2780(2) 0.0265(9) Uani 1 1 d . . .
H051 H 0.6158 0.2459 0.2634 0.032 Uiso 1 1 calc R . .
C052 C 0.6573(3) 0.1452(2) 0.5453(2) 0.0379(11) Uani 1 1 d . . .
H052 H 0.6714 0.1883 0.5611 0.045 Uiso 1 1 calc R . .
C053 C 0.8317(3) 0.1885(2) 0.2489(2) 0.0304(10) Uani 1 1 d . . .
H053 H 0.8809 0.1852 0.2143 0.037 Uiso 1 1 calc R . .
C054 C 0.4811(3) 0.1807(2) 0.3595(2) 0.0328(10) Uani 1 1 d . . .
H05A H 0.4923 0.1395 0.3342 0.049 Uiso 1 1 calc R . .
H05B H 0.4652 0.2144 0.3223 0.049 Uiso 1 1 calc R . .
H05C H 0.4274 0.1758 0.3924 0.049 Uiso 1 1 calc R . .
C055 C 0.6138(3) 0.13473(19) 0.4757(2) 0.0243(9) Uani 1 1 d . . .
C060 C 0.3780(3) 0.1319(2) 0.6064(2) 0.0320(10) Uani 1 1 d . . .
H060 H 0.3983 0.0932 0.6313 0.038 Uiso 1 1 calc R . .
C111 C 0.6185(4) 0.0209(2) 0.5026(3) 0.0489(13) Uani 1 1 d . . .
H111 H 0.6047 -0.0224 0.4872 0.059 Uiso 1 1 calc R . .
N1 N 0.86365(19) 0.41871(15) 0.61105(16) 0.0198(7) Uani 1 1 d . . .
N2 N 0.9266(2) 0.43855(16) 0.55855(16) 0.0212(7) Uani 1 1 d D . .
H2N H 0.968(2) 0.4704(14) 0.571(2) 0.025 Uiso 1 1 d D . .
N3 N 0.8291(2) 0.38189(15) 0.47202(17) 0.0189(7) Uani 1 1 d D . .
H3N H 0.799(2) 0.3698(18) 0.5122(15) 0.023 Uiso 1 1 d D . .
N4 N 0.7663(2) 0.39240(15) 0.40888(16) 0.0187(7) Uani 1 1 d . . .
O1 O 0.93498(17) 0.45879(14) 0.43448(13) 0.0255(6) Uani 1 1 d . . .
O1T O 0.5172(2) 0.29803(16) 0.04525(16) 0.0404(8) Uani 1 1 d D . .
S1 S 0.66655(6) 0.31521(5) 0.57571(5) 0.0194(2) Uani 1 1 d . . .
S2 S 0.50728(6) 0.37937(5) 0.39584(5) 0.0181(2) Uani 1 1 d . . .
S3 S 0.46168(6) 0.42546(5) 0.61215(5) 0.01770(19) Uani 1 1 d . . .
S4 S 0.68861(6) 0.50280(5) 0.51931(5) 0.0177(2) Uani 1 1 d . . .
Cu1 Cu 0.58775(3) 0.30255(2) 0.46490(2) 0.01999(11) Uani 1 1 d . . .
Cu2 Cu 0.40181(3) 0.39643(2) 0.48806(2) 0.01967(11) Uani 1 1 d . . .
Sn1 Sn 0.621131(17) 0.464683(12) 0.398829(14) 0.01623(6) Uani 1 1 d . . .
Sn2 Sn 0.635894(17) 0.422736(13) 0.608768(14) 0.01679(6) Uani 1 1 d . . .
P1 P 0.58937(7) 0.20398(5) 0.41454(5) 0.0217(2) Uani 1 1 d . . .
P2 P 0.28248(7) 0.32279(5) 0.49068(5) 0.0191(2) Uani 1 1 d . . .
O2T O -0.0695(5) 0.0158(4) 0.5027(4) 0.0486(12) Uani 0.50 1 d PDU A -1
C6T C -0.0006(9) 0.0527(7) 0.4567(9) 0.0486(12) Uani 0.50 1 d PDU A -1
H6T1 H -0.0147 0.0997 0.4574 0.058 Uiso 0.50 1 calc PR A -1
H6T2 H -0.0042 0.0373 0.4044 0.058 Uiso 0.50 1 calc PR A -1
C7T C 0.0999(6) 0.0382(5) 0.4949(5) 0.0486(12) Uani 0.50 1 d PDU A -1
H7T1 H 0.1114 0.0658 0.5396 0.058 Uiso 0.50 1 calc PR A -1
H7T2 H 0.1514 0.0465 0.4601 0.058 Uiso 0.50 1 calc PR A -1
C8T C 0.0985(7) -0.0350(6) 0.5174(7) 0.0486(12) Uani 0.50 1 d PDU A -1
H8T1 H 0.1430 -0.0444 0.5610 0.058 Uiso 0.50 1 calc PR A -1
H8T2 H 0.1131 -0.0638 0.4755 0.058 Uiso 0.50 1 calc PR A -1
C9T C -0.0153(10) -0.0393(7) 0.5381(9) 0.0486(12) Uani 0.50 1 d PDU A -1
H9T1 H -0.0434 -0.0809 0.5197 0.058 Uiso 0.50 1 calc PR A -1
H9T2 H -0.0201 -0.0377 0.5928 0.058 Uiso 0.50 1 calc PR A -1

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
C1 0.0236(19) 0.023(2) 0.0171(19) -0.0029(17) -0.0025(15) 0.0008(16)
C1T 0.036(2) 0.034(3) 0.031(2) -0.005(2) -0.0001(19) -0.006(2)
C2 0.029(2) 0.048(3) 0.0148(19) 0.003(2) 0.0004(16) 0.007(2)
C2T 0.032(2) 0.037(3) 0.033(2) -0.004(2) 0.0037(18) -0.004(2)
C3 0.051(3) 0.026(3) 0.027(2) -0.006(2) -0.018(2) 0.003(2)
C3T 0.029(2) 0.040(3) 0.048(3) -0.011(2) 0.001(2) -0.008(2)
C4 0.0226(19) 0.028(2) 0.0165(18) 0.0023(18) -0.0024(15) -0.0007(17)
C4T 0.037(2) 0.032(3) 0.047(3) -0.001(2) 0.010(2) -0.006(2)
C5 0.0193(19) 0.030(2) 0.024(2) 0.0046(19) -0.0009(16) -0.0038(16)
C6 0.058(3) 0.101(5) 0.023(2) -0.012(3) 0.006(2) -0.051(3)
C7 0.0182(18) 0.020(2) 0.0202(19) -0.0015(19) 0.0001(15) 0.0054(17)
C8 0.027(2) 0.027(2) 0.022(2) -0.0039(19) 0.0004(16) 0.0073(17)
C9 0.0209(19) 0.014(2) 0.025(2) -0.0044(18) 0.0008(16) -0.0030(15)
C10 0.023(2) 0.026(2) 0.022(2) -0.0035(18) 0.0007(16) 0.0014(17)
C11 0.0214(18) 0.020(2) 0.0150(18) -0.0016(18) 0.0032(14) 0.0009(16)
C12 0.0232(19) 0.025(2) 0.022(2) -0.0014(18) 0.0026(16) -0.0027(17)
C13 0.027(2) 0.028(2) 0.018(2) -0.0012(18) 0.0000(16) 0.0037(17)
C018 0.090(4) 0.028(3) 0.039(3) 0.004(2) -0.023(3) 0.001(3)
C020 0.022(2) 0.032(3) 0.032(2) -0.009(2) -0.0031(17) 0.0017(18)
C022 0.075(3) 0.027(3) 0.034(3) -0.002(2) -0.009(2) -0.003(3)
C023 0.030(2) 0.031(3) 0.026(2) 0.001(2) -0.0029(17) 0.0012(19)
C025 0.0229(19) 0.021(2) 0.0174(19) -0.0018(17) 0.0046(15) -0.0028(16)
C027 0.0208(19) 0.016(2) 0.024(2) -0.0016(18) 0.0004(16) -0.0001(16)
C030 0.031(2) 0.031(3) 0.025(2) -0.009(2) -0.0057(17) 0.0039(19)
C032 0.025(2) 0.028(2) 0.032(2) 0.001(2) 0.0016(17) -0.0022(18)
C033 0.030(2) 0.023(2) 0.021(2) -0.0015(19) 0.0011(17) -0.0017(18)
C035 0.033(2) 0.021(2) 0.029(2) 0.0000(19) 0.0028(18) 0.0008(18)
C038 0.037(2) 0.021(2) 0.041(3) 0.003(2) 0.004(2) -0.0055(19)
C040 0.043(2) 0.030(3) 0.022(2) 0.000(2) 0.0008(19) -0.004(2)
C042 0.023(2) 0.028(2) 0.024(2) -0.004(2) 0.0012(16) -0.0035(18)
C043 0.032(2) 0.035(3) 0.021(2) -0.002(2) 0.0021(17) -0.0024(19)
C044 0.025(2) 0.026(2) 0.025(2) -0.004(2) 0.0002(16) -0.0008(18)
C045 0.033(2) 0.018(2) 0.020(2) -0.0036(18) -0.0014(16) -0.0013(18)
C046 0.028(2) 0.023(2) 0.020(2) -0.0035(18) 0.0032(16) -0.0004(17)
C047 0.053(3) 0.026(3) 0.038(3) 0.009(2) 0.001(2) 0.009(2)
C049 0.033(2) 0.023(2) 0.043(3) -0.001(2) 0.004(2) -0.0025(19)
C051 0.034(2) 0.024(2) 0.022(2) -0.0014(19) -0.0021(17) 0.0013(18)
C052 0.059(3) 0.019(2) 0.035(3) 0.000(2) -0.011(2) 0.002(2)
C053 0.040(2) 0.022(2) 0.030(2) -0.006(2) 0.0114(19) -0.0026(19)
C054 0.035(2) 0.028(3) 0.035(2) -0.005(2) -0.0014(19) -0.0002(19)
C055 0.027(2) 0.020(2) 0.025(2) -0.0011(19) 0.0030(17) 0.0010(17)
C060 0.038(2) 0.029(2) 0.030(2) 0.008(2) 0.0068(19) 0.008(2)
C111 0.082(4) 0.022(3) 0.043(3) -0.003(2) 0.004(3) -0.003(2)
N1 0.0201(15) 0.0219(18) 0.0174(16) 0.0013(15) 0.0011(12) -0.0021(14)
N2 0.0176(15) 0.028(2) 0.0173(16) -0.0002(15) -0.0011(13) -0.0065(13)
N3 0.0185(16) 0.0220(18) 0.0157(16) 0.0005(15) -0.0025(13) -0.0001(13)
N4 0.0214(16) 0.0154(17) 0.0191(16) -0.0035(14) -0.0005(13) -0.0026(13)
O1 0.0272(13) 0.0317(16) 0.0177(13) 0.0003(13) 0.0035(11) -0.0076(13)
O1T 0.0456(17) 0.044(2) 0.0321(17) -0.0101(16) 0.0098(14) -0.0142(15)
S1 0.0222(5) 0.0172(5) 0.0185(5) -0.0001(4) -0.0011(4) 0.0003(4)
S2 0.0186(5) 0.0168(5) 0.0189(5) -0.0013(4) -0.0001(4) -0.0025(4)
S3 0.0185(4) 0.0171(5) 0.0174(4) -0.0001(4) 0.0000(3) 0.0002(4)
S4 0.0199(4) 0.0165(5) 0.0166(5) -0.0002(4) -0.0006(4) -0.0010(4)
Cu1 0.0232(2) 0.0177(3) 0.0191(2) -0.0005(2) 0.00071(18) 0.0002(2)
Cu2 0.0212(2) 0.0181(3) 0.0196(2) -0.0014(2) 0.00089(19) -0.0031(2)
Sn1 0.01782(12) 0.01613(13) 0.01468(12) -0.00065(12) 0.00035(9) -0.00088(11)
Sn2 0.01876(12) 0.01675(14) 0.01458(12) -0.00039(12) -0.00165(9) -0.00012(11)
P1 0.0282(5) 0.0182(6) 0.0186(5) -0.0007(5) -0.0008(4) 0.0015(4)
P2 0.0211(5) 0.0179(5) 0.0184(5) -0.0014(4) 0.0009(4) -0.0039(4)
O2T 0.047(3) 0.061(4) 0.038(2) 0.006(2) -0.002(2) 0.016(2)
C6T 0.047(3) 0.061(4) 0.038(2) 0.006(2) -0.002(2) 0.016(2)
C7T 0.047(3) 0.061(4) 0.038(2) 0.006(2) -0.002(2) 0.016(2)
C8T 0.047(3) 0.061(4) 0.038(2) 0.006(2) -0.002(2) 0.016(2)
C9T 0.047(3) 0.061(4) 0.038(2) 0.006(2) -0.002(2) 0.016(2)

_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
C1 C3 1.523(6) . ?
C1 C2 1.534(5) . ?
C1 C4 1.535(5) . ?
C1 Sn2 2.191(4) . ?
C1T O1T 1.435(5) . ?
C1T C2T 1.503(5) . ?
C2T C4T 1.515(6) . ?
C3T O1T 1.436(5) . ?
C3T C4T 1.502(6) . ?
C4 C5 1.506(5) . ?
C5 N1 1.275(5) . ?
C5 C6 1.484(6) . ?
C7 O1 1.234(4) . ?
C7 N3 1.369(5) . ?
C7 N2 1.372(5) . ?
C8 C9 1.484(5) . ?
C9 N4 1.285(4) . ?
C9 C10 1.500(5) . ?
C10 C11 1.539(5) . ?
C11 C13 1.521(5) . ?
C11 C12 1.526(5) . ?
C11 Sn1 2.205(3) . ?
C018 C047 1.354(7) . ?
C018 C052 1.372(6) . ?
C020 C030 1.379(5) . ?
C020 C042 1.378(6) . ?
C022 C055 1.370(6) . ?
C022 C111 1.382(6) . ?
C023 C060 1.362(6) . ?
C023 C033 1.388(6) . ?
C025 C032 1.389(5) . ?
C025 C033 1.392(5) . ?
C025 P2 1.837(4) . ?
C027 C044 1.386(5) . ?
C027 C042 1.395(5) . ?
C027 P2 1.824(4) . ?
C030 C043 1.362(5) . ?
C032 C038 1.379(6) . ?
C035 C045 1.378(5) . ?
C035 C049 1.390(5) . ?
C038 C060 1.380(6) . ?
C040 C053 1.371(6) . ?
C040 C051 1.377(5) . ?
C043 C044 1.396(5) . ?
C045 C051 1.403(5) . ?
C045 P1 1.829(4) . ?
C046 P2 1.827(3) . ?
C047 C111 1.371(7) . ?
C049 C053 1.381(6) . ?
C052 C055 1.375(6) . ?
C054 P1 1.818(4) . ?
C055 P1 1.822(4) . ?
N1 N2 1.381(4) . ?
N3 N4 1.409(4) . ?
N4 Sn1 2.505(3) . ?
S1 Cu1 2.2340(12) . ?
S1 Sn2 2.3398(11) . ?
S2 Cu1 2.2683(11) . ?
S2 Cu2 2.2945(11) . ?
S2 Sn1 2.3628(10) . ?
S3 Cu2 2.4116(12) . ?
S3 Sn2 2.4218(10) . ?
S3 Sn1 2.5427(11) 3_666 ?
S4 Cu2 2.4268(11) 3_666 ?
S4 Sn1 2.4410(11) . ?
S4 Sn2 2.4423(10) . ?
Cu1 P1 2.2248(12) . ?
Cu2 P2 2.2488(11) . ?
Cu2 S4 2.4268(11) 3_666 ?
Sn1 S3 2.5427(11) 3_666 ?
O2T C9T 1.486(11) . ?
O2T C6T 1.503(13) . ?
C6T C7T 1.549(16) . ?
C7T C8T 1.561(16) . ?
C8T C9T 1.643(17) . ?

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
C3 C1 C2 110.7(3) . . ?
C3 C1 C4 112.4(3) . . ?
C2 C1 C4 107.8(3) . . ?
C3 C1 Sn2 108.4(2) . . ?
C2 C1 Sn2 108.1(2) . . ?
C4 C1 Sn2 109.4(2) . . ?
O1T C1T C2T 106.4(3) . . ?
C1T C2T C4T 101.9(3) . . ?
O1T C3T C4T 106.3(3) . . ?
C5 C4 C1 114.3(3) . . ?
C3T C4T C2T 101.1(4) . . ?
N1 C5 C6 124.7(3) . . ?
N1 C5 C4 115.2(3) . . ?
C6 C5 C4 120.1(3) . . ?
O1 C7 N3 122.8(3) . . ?
O1 C7 N2 121.5(3) . . ?
N3 C7 N2 115.6(3) . . ?
N4 C9 C8 126.4(4) . . ?
N4 C9 C10 113.8(3) . . ?
C8 C9 C10 119.9(3) . . ?
C9 C10 C11 112.6(3) . . ?
C13 C11 C12 111.1(3) . . ?
C13 C11 C10 109.8(3) . . ?
C12 C11 C10 111.3(3) . . ?
C13 C11 Sn1 108.8(2) . . ?
C12 C11 Sn1 110.7(2) . . ?
C10 C11 Sn1 104.9(2) . . ?
C047 C018 C052 121.2(5) . . ?
C030 C020 C042 120.3(4) . . ?
C055 C022 C111 121.2(4) . . ?
C060 C023 C033 120.1(4) . . ?
C032 C025 C033 118.4(4) . . ?
C032 C025 P2 123.9(3) . . ?
C033 C025 P2 117.7(3) . . ?
C044 C027 C042 118.2(4) . . ?
C044 C027 P2 118.5(3) . . ?
C042 C027 P2 123.3(3) . . ?
C043 C030 C020 119.9(4) . . ?
C038 C032 C025 120.7(4) . . ?
C023 C033 C025 120.5(4) . . ?
C045 C035 C049 121.3(4) . . ?
C032 C038 C060 119.9(4) . . ?
C053 C040 C051 120.9(4) . . ?
C020 C042 C027 120.8(4) . . ?
C030 C043 C044 120.4(4) . . ?
C027 C044 C043 120.5(3) . . ?
C035 C045 C051 118.1(3) . . ?
C035 C045 P1 121.9(3) . . ?
C051 C045 P1 119.9(3) . . ?
C018 C047 C111 118.6(5) . . ?
C053 C049 C035 119.6(4) . . ?
C040 C051 C045 120.3(4) . . ?
C018 C052 C055 121.1(4) . . ?
C040 C053 C049 119.7(4) . . ?
C022 C055 C052 117.5(4) . . ?
C022 C055 P1 123.5(3) . . ?
C052 C055 P1 118.9(3) . . ?
C023 C060 C038 120.4(4) . . ?
C047 C111 C022 120.3(5) . . ?
C5 N1 N2 119.5(3) . . ?
C7 N2 N1 116.7(3) . . ?
C7 N3 N4 115.1(3) . . ?
C9 N4 N3 117.7(3) . . ?
C9 N4 Sn1 111.8(2) . . ?
N3 N4 Sn1 127.6(2) . . ?
C1T O1T C3T 108.5(3) . . ?
Cu1 S1 Sn2 104.46(4) . . ?
Cu1 S2 Cu2 91.54(4) . . ?
Cu1 S2 Sn1 101.44(4) . . ?
Cu2 S2 Sn1 108.71(4) . . ?
Cu2 S3 Sn2 105.45(4) . . ?
Cu2 S3 Sn1 90.99(4) . 3_666 ?
Sn2 S3 Sn1 117.79(4) . 3_666 ?
Cu2 S4 Sn1 93.13(4) 3_666 . ?
Cu2 S4 Sn2 116.26(4) 3_666 . ?
Sn1 S4 Sn2 104.54(4) . . ?
P1 Cu1 S1 116.98(4) . . ?
P1 Cu1 S2 115.53(4) . . ?
S1 Cu1 S2 127.49(4) . . ?
P2 Cu2 S2 114.22(4) . . ?
P2 Cu2 S3 111.47(4) . . ?
S2 Cu2 S3 120.21(4) . . ?
P2 Cu2 S4 101.54(4) . 3_666 ?
S2 Cu2 S4 116.08(4) . 3_666 ?
S3 Cu2 S4 89.41(4) . 3_666 ?
C11 Sn1 S2 108.44(10) . . ?
C11 Sn1 S4 127.70(10) . . ?
S2 Sn1 S4 118.96(4) . . ?
C11 Sn1 N4 72.65(12) . . ?
S2 Sn1 N4 95.33(7) . . ?
S4 Sn1 N4 81.87(7) . . ?
C11 Sn1 S3 96.79(10) . 3_666 ?
S2 Sn1 S3 111.26(3) . 3_666 ?
S4 Sn1 S3 86.12(3) . 3_666 ?
N4 Sn1 S3 153.39(7) . 3_666 ?
C1 Sn2 S1 114.11(10) . . ?
C1 Sn2 S3 110.11(9) . . ?
S1 Sn2 S3 102.91(3) . . ?
C1 Sn2 S4 106.00(10) . . ?
S1 Sn2 S4 114.12(3) . . ?
S3 Sn2 S4 109.58(4) . . ?
C054 P1 C055 104.1(2) . . ?
C054 P1 C045 103.44(18) . . ?
C055 P1 C045 101.33(17) . . ?
C054 P1 Cu1 115.82(14) . . ?
C055 P1 Cu1 118.44(14) . . ?
C045 P1 Cu1 111.78(13) . . ?
C027 P2 C046 102.74(17) . . ?
C027 P2 C025 103.18(18) . . ?
C046 P2 C025 102.85(17) . . ?
C027 P2 Cu2 117.78(12) . . ?
C046 P2 Cu2 113.78(13) . . ?
C025 P2 Cu2 114.64(12) . . ?
C9T O2T C6T 107.4(9) . . ?
O2T C6T C7T 104.0(8) . . ?
C6T C7T C8T 106.1(9) . . ?
C7T C8T C9T 97.8(8) . . ?
O2T C9T C8T 109.4(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1T C1T C2T C4T 31.2(5) . . . . ?
C3 C1 C4 C5 -53.2(4) . . . . ?
C2 C1 C4 C5 -175.4(3) . . . . ?
Sn2 C1 C4 C5 67.3(4) . . . . ?
O1T C3T C4T C2T 33.8(4) . . . . ?
C1T C2T C4T C3T -38.8(4) . . . . ?
C1 C4 C5 N1 -73.7(5) . . . . ?
C1 C4 C5 C6 104.3(5) . . . . ?
N4 C9 C10 C11 44.9(4) . . . . ?
C8 C9 C10 C11 -134.9(3) . . . . ?
C9 C10 C11 C13 -172.3(3) . . . . ?
C9 C10 C11 C12 64.2(4) . . . . ?
C9 C10 C11 Sn1 -55.5(3) . . . . ?
C042 C020 C030 C043 -0.8(6) . . . . ?
C033 C025 C032 C038 0.3(6) . . . . ?
P2 C025 C032 C038 -177.5(3) . . . . ?
C060 C023 C033 C025 0.7(6) . . . . ?
C032 C025 C033 C023 -0.7(5) . . . . ?
P2 C025 C033 C023 177.2(3) . . . . ?
C025 C032 C038 C060 0.1(6) . . . . ?
C030 C020 C042 C027 -0.4(6) . . . . ?
C044 C027 C042 C020 0.8(6) . . . . ?
P2 C027 C042 C020 -177.6(3) . . . . ?
C020 C030 C043 C044 1.5(6) . . . . ?
C042 C027 C044 C043 -0.1(6) . . . . ?
P2 C027 C044 C043 178.4(3) . . . . ?
C030 C043 C044 C027 -1.1(6) . . . . ?
C049 C035 C045 C051 -1.2(6) . . . . ?
C049 C035 C045 P1 -177.4(3) . . . . ?
C052 C018 C047 C111 0.0(8) . . . . ?
C045 C035 C049 C053 -0.1(6) . . . . ?
C053 C040 C051 C045 0.4(6) . . . . ?
C035 C045 C051 C040 1.1(6) . . . . ?
P1 C045 C051 C040 177.4(3) . . . . ?
C047 C018 C052 C055 0.1(8) . . . . ?
C051 C040 C053 C049 -1.8(6) . . . . ?
C035 C049 C053 C040 1.7(6) . . . . ?
C111 C022 C055 C052 0.2(7) . . . . ?
C111 C022 C055 P1 177.3(4) . . . . ?
C018 C052 C055 C022 -0.2(7) . . . . ?
C018 C052 C055 P1 -177.5(4) . . . . ?
C033 C023 C060 C038 -0.4(6) . . . . ?
C032 C038 C060 C023 -0.1(6) . . . . ?
C018 C047 C111 C022 0.0(7) . . . . ?
C055 C022 C111 C047 -0.1(8) . . . . ?
C6 C5 N1 N2 -1.0(6) . . . . ?
C4 C5 N1 N2 176.9(3) . . . . ?
O1 C7 N2 N1 161.1(3) . . . . ?
N3 C7 N2 N1 -22.0(5) . . . . ?
C5 N1 N2 C7 -164.4(4) . . . . ?
O1 C7 N3 N4 -33.7(5) . . . . ?
N2 C7 N3 N4 149.5(3) . . . . ?
C8 C9 N4 N3 6.5(5) . . . . ?
C10 C9 N4 N3 -173.3(3) . . . . ?
C8 C9 N4 Sn1 168.6(3) . . . . ?
C10 C9 N4 Sn1 -11.3(4) . . . . ?
C7 N3 N4 C9 78.3(4) . . . . ?
C7 N3 N4 Sn1 -80.6(3) . . . . ?
C2T C1T O1T C3T -10.4(5) . . . . ?
C4T C3T O1T C1T -15.1(5) . . . . ?
Sn2 S1 Cu1 P1 -176.29(4) . . . . ?
Sn2 S1 Cu1 S2 4.77(6) . . . . ?
Cu2 S2 Cu1 P1 119.36(4) . . . . ?
Sn1 S2 Cu1 P1 -131.20(4) . . . . ?
Cu2 S2 Cu1 S1 -61.68(5) . . . . ?
Sn1 S2 Cu1 S1 47.76(5) . . . . ?
Cu1 S2 Cu2 P2 -80.38(5) . . . . ?
Sn1 S2 Cu2 P2 177.00(4) . . . . ?
Cu1 S2 Cu2 S3 56.19(5) . . . . ?
Sn1 S2 Cu2 S3 -46.43(6) . . . . ?
Cu1 S2 Cu2 S4 161.95(4) . . . 3_666 ?
Sn1 S2 Cu2 S4 59.32(5) . . . 3_666 ?
Sn2 S3 Cu2 P2 134.11(4) . . . . ?
Sn1 S3 Cu2 P2 -106.65(4) 3_666 . . . ?
Sn2 S3 Cu2 S2 -3.53(6) . . . . ?
Sn1 S3 Cu2 S2 115.71(4) 3_666 . . . ?
Sn2 S3 Cu2 S4 -123.71(4) . . . 3_666 ?
Sn1 S3 Cu2 S4 -4.47(3) 3_666 . . 3_666 ?
C13 C11 Sn1 S2 61.4(3) . . . . ?
C12 C11 Sn1 S2 -176.2(2) . . . . ?
C10 C11 Sn1 S2 -56.1(2) . . . . ?
C13 C11 Sn1 S4 -144.1(2) . . . . ?
C12 C11 Sn1 S4 -21.7(3) . . . . ?
C10 C11 Sn1 S4 98.4(2) . . . . ?
C13 C11 Sn1 N4 151.3(3) . . . . ?
C12 C11 Sn1 N4 -86.3(3) . . . . ?
C10 C11 Sn1 N4 33.8(2) . . . . ?
C13 C11 Sn1 S3 -53.8(3) . . . 3_666 ?
C12 C11 Sn1 S3 68.6(2) . . . 3_666 ?
C10 C11 Sn1 S3 -171.2(2) . . . 3_666 ?
Cu1 S2 Sn1 C11 103.61(11) . . . . ?
Cu2 S2 Sn1 C11 -160.79(10) . . . . ?
Cu1 S2 Sn1 S4 -53.50(5) . . . . ?
Cu2 S2 Sn1 S4 42.10(5) . . . . ?
Cu1 S2 Sn1 N4 30.14(7) . . . . ?
Cu2 S2 Sn1 N4 125.74(8) . . . . ?
Cu1 S2 Sn1 S3 -151.11(3) . . . 3_666 ?
Cu2 S2 Sn1 S3 -55.51(5) . . . 3_666 ?
Cu2 S4 Sn1 C11 100.02(13) 3_666 . . . ?
Sn2 S4 Sn1 C11 -141.82(13) . . . . ?
Cu2 S4 Sn1 S2 -107.77(4) 3_666 . . . ?
Sn2 S4 Sn1 S2 10.39(5) . . . . ?
Cu2 S4 Sn1 N4 160.62(7) 3_666 . . . ?
Sn2 S4 Sn1 N4 -81.22(7) . . . . ?
Cu2 S4 Sn1 S3 4.43(3) 3_666 . . 3_666 ?
Sn2 S4 Sn1 S3 122.59(4) . . . 3_666 ?
C9 N4 Sn1 C11 -14.6(2) . . . . ?
N3 N4 Sn1 C11 145.3(3) . . . . ?
C9 N4 Sn1 S2 93.1(2) . . . . ?
N3 N4 Sn1 S2 -107.0(3) . . . . ?
C9 N4 Sn1 S4 -148.4(2) . . . . ?
N3 N4 Sn1 S4 11.5(2) . . . . ?
C9 N4 Sn1 S3 -84.3(3) . . . 3_666 ?
N3 N4 Sn1 S3 75.6(3) . . . 3_666 ?
C3 C1 Sn2 S1 157.8(2) . . . . ?
C2 C1 Sn2 S1 -82.1(3) . . . . ?
C4 C1 Sn2 S1 35.0(3) . . . . ?
C3 C1 Sn2 S3 -87.0(2) . . . . ?
C2 C1 Sn2 S3 33.0(3) . . . . ?
C4 C1 Sn2 S3 150.1(2) . . . . ?
C3 C1 Sn2 S4 31.4(3) . . . . ?
C2 C1 Sn2 S4 151.4(2) . . . . ?
C4 C1 Sn2 S4 -91.5(2) . . . . ?
Cu1 S1 Sn2 C1 179.23(10) . . . . ?
Cu1 S1 Sn2 S3 59.96(5) . . . . ?
Cu1 S1 Sn2 S4 -58.69(5) . . . . ?
Cu2 S3 Sn2 C1 178.05(11) . . . . ?
Sn1 S3 Sn2 C1 78.50(11) 3_666 . . . ?
Cu2 S3 Sn2 S1 -59.94(4) . . . . ?
Sn1 S3 Sn2 S1 -159.49(4) 3_666 . . . ?
Cu2 S3 Sn2 S4 61.84(5) . . . . ?
Sn1 S3 Sn2 S4 -37.72(5) 3_666 . . . ?
Cu2 S4 Sn2 C1 -82.42(10) 3_666 . . . ?
Sn1 S4 Sn2 C1 176.58(10) . . . . ?
Cu2 S4 Sn2 S1 151.14(4) 3_666 . . . ?
Sn1 S4 Sn2 S1 50.14(4) . . . . ?
Cu2 S4 Sn2 S3 36.36(5) 3_666 . . . ?
Sn1 S4 Sn2 S3 -64.63(4) . . . . ?
C022 C055 P1 C054 33.9(4) . . . . ?
C052 C055 P1 C054 -148.9(3) . . . . ?
C022 C055 P1 C045 -73.2(4) . . . . ?
C052 C055 P1 C045 103.9(3) . . . . ?
C022 C055 P1 Cu1 164.2(3) . . . . ?
C052 C055 P1 Cu1 -18.7(4) . . . . ?
C035 C045 P1 C054 -134.3(3) . . . . ?
C051 C045 P1 C054 49.6(4) . . . . ?
C035 C045 P1 C055 -26.6(4) . . . . ?
C051 C045 P1 C055 157.2(3) . . . . ?
C035 C045 P1 Cu1 100.4(3) . . . . ?
C051 C045 P1 Cu1 -75.7(3) . . . . ?
S1 Cu1 P1 C054 146.42(15) . . . . ?
S2 Cu1 P1 C054 -34.51(16) . . . . ?
S1 Cu1 P1 C055 21.73(15) . . . . ?
S2 Cu1 P1 C055 -159.20(14) . . . . ?
S1 Cu1 P1 C045 -95.46(14) . . . . ?
S2 Cu1 P1 C045 83.61(14) . . . . ?
C044 C027 P2 C046 150.3(3) . . . . ?
C042 C027 P2 C046 -31.4(4) . . . . ?
C044 C027 P2 C025 -103.1(3) . . . . ?
C042 C027 P2 C025 75.3(4) . . . . ?
C044 C027 P2 Cu2 24.4(4) . . . . ?
C042 C027 P2 Cu2 -157.3(3) . . . . ?
C032 C025 P2 C027 -39.3(3) . . . . ?
C033 C025 P2 C027 142.9(3) . . . . ?
C032 C025 P2 C046 67.3(3) . . . . ?
C033 C025 P2 C046 -110.4(3) . . . . ?
C032 C025 P2 Cu2 -168.7(3) . . . . ?
C033 C025 P2 Cu2 13.6(3) . . . . ?
S2 Cu2 P2 C027 -43.49(14) . . . . ?
S3 Cu2 P2 C027 176.19(14) . . . . ?
S4 Cu2 P2 C027 82.23(14) 3_666 . . . ?
S2 Cu2 P2 C046 -163.79(14) . . . . ?
S3 Cu2 P2 C046 55.88(15) . . . . ?
S4 Cu2 P2 C046 -38.07(15) 3_666 . . . ?
S2 Cu2 P2 C025 78.20(13) . . . . ?
S3 Cu2 P2 C025 -62.13(13) . . . . ?
S4 Cu2 P2 C025 -156.08(13) 3_666 . . . ?
C9T O2T C6T C7T -26(2) . . . . ?
O2T C6T C7T C8T 39.9(12) . . . . ?
C6T C7T C8T C9T -35.0(10) . . . . ?
C6T O2T C9T C8T 4(2) . . . . ?
C7T C8T C9T O2T 19.4(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N O1 0.895(18) 1.99(2) 2.856(4) 163(3) 3_766
N3 H3N S1 0.889(18) 2.48(2) 3.300(3) 153(3) .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.475
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.086