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# This journal is © The Royal Society of Chemistry 2014

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# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_Complex2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H64 N9 O20 P3 Sn2'
_chemical_formula_sum            'C64 H64 N9 O20 P3 Sn2'
_chemical_formula_weight         1609.58

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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           ?
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.378(5)
_cell_length_b                   14.319(5)
_cell_length_c                   23.323(5)
_cell_angle_alpha                82.037(5)
_cell_angle_beta                 79.189(5)
_cell_angle_gamma                68.015(5)
_cell_volume                     3451(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7095
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.10

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18859
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.50
_reflns_number_total             12631
_reflns_number_gt                10520
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0944P)²+3.8186P] where P=(Fo²+2Fc²)/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         12631
_refine_ls_number_parameters     887
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1544
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_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
Sn1 Sn 0.58450(3) 0.89469(2) 0.945648(12) 0.01489(11) Uani 1 1 d . . .
Sn2 Sn 0.57663(3) 0.56537(2) 0.541780(13) 0.01788(11) Uani 1 1 d . . .
P2 P 1.07265(11) 0.50603(8) 0.73831(5) 0.0140(2) Uani 1 1 d . . .
P3 P 1.06117(11) 0.31741(8) 0.77266(5) 0.0149(2) Uani 1 1 d . . .
P1 P 1.29306(11) 0.34004(8) 0.73109(5) 0.0146(2) Uani 1 1 d . . .
O18 O 0.9900(3) 0.2708(2) 0.73847(12) 0.0148(6) Uani 1 1 d . . .
O9 O 1.0692(3) 0.5760(2) 0.78725(13) 0.0166(6) Uani 1 1 d . . .
O20 O 1.3834(3) 0.3271(2) 0.77831(13) 0.0179(7) Uani 1 1 d . . .
O8 O 0.9979(3) 0.5934(2) 0.69384(13) 0.0177(7) Uani 1 1 d . . .
O19 O 1.3910(3) 0.2989(2) 0.67455(13) 0.0166(6) Uani 1 1 d . . .
O6 O 0.4304(3) 0.5893(2) 0.48761(14) 0.0207(7) Uani 1 1 d . . .
O13 O 0.4025(3) 0.9818(2) 0.99671(13) 0.0169(6) Uani 1 1 d . . .
O17 O 1.0276(3) 0.2816(2) 0.83921(13) 0.0194(7) Uani 1 1 d . . .
O10 O -0.0893(3) 0.8699(2) 1.05608(14) 0.0229(7) Uani 1 1 d . . .
O7 O 0.4962(3) 0.7242(2) 0.53803(14) 0.0213(7) Uani 1 1 d . . .
O3 O 0.5609(4) 0.8889(3) 0.5456(2) 0.0424(10) Uani 1 1 d . . .
N4 N 0.7251(4) 0.5867(3) 0.60034(16) 0.0204(8) Uani 1 1 d . . .
O1 O 0.0187(4) 1.0041(3) 0.42029(17) 0.0348(9) Uani 1 1 d . . .
O11 O -0.0481(3) 0.7449(3) 1.00271(16) 0.0293(8) Uani 1 1 d . . .
N3 N 0.9924(3) 0.4360(3) 0.76222(16) 0.0171(8) Uani 1 1 d . . .
N5 N 0.7538(4) 0.7792(3) 0.88157(16) 0.0200(8) Uani 1 1 d . . .
O12 O 0.2134(3) 1.0290(2) 1.05040(13) 0.0193(7) Uani 1 1 d . . .
N1 N 1.2181(3) 0.4558(3) 0.71236(16) 0.0162(8) Uani 1 1 d . . .
O5 O 0.2705(3) 0.6531(2) 0.43665(15) 0.0257(8) Uani 1 1 d . . .
O14 O 0.4640(3) 0.8231(2) 0.92634(13) 0.0187(7) Uani 1 1 d . . .
N2 N 1.2106(4) 0.2722(3) 0.75619(16) 0.0179(8) Uani 1 1 d . . .
N10 N 0.3781(4) 0.6869(3) 0.88808(19) 0.0260(9) Uani 1 1 d . . .
C58 C 0.9188(4) 0.1515(3) 0.80605(19) 0.0191(10) Uani 1 1 d . . .
O15 O 0.3293(4) 0.6775(3) 0.84727(16) 0.0375(9) Uani 1 1 d . . .
N8 N 0.4453(5) 0.9228(3) 0.5562(2) 0.0331(11) Uani 1 1 d . . .
C6 C 0.2988(4) 0.7610(3) 0.93022(19) 0.0176(9) Uani 1 1 d . . .
O16 O 0.4901(3) 0.6361(3) 0.89502(18) 0.0354(9) Uani 1 1 d . . .
N9 N 0.0925(4) 1.0271(3) 0.44242(18) 0.0293(10) Uani 1 1 d . . .
C3 C 0.1410(4) 0.8905(3) 1.01123(19) 0.0150(9) Uani 1 1 d . . .
H3 H 0.0866 0.9343 1.0390 0.018 Uiso 1 1 calc R . .
C2 C 0.2607(4) 0.8958(3) 0.98952(18) 0.0157(9) Uani 1 1 d . . .
O2 O 0.0839(4) 1.1146(3) 0.4443(2) 0.0482(11) Uani 1 1 d . . .
N7 N -0.0206(4) 0.8118(3) 1.01899(17) 0.0220(9) Uani 1 1 d . . .
C41 C 1.4985(4) 0.2090(3) 0.67932(19) 0.0158(9) Uani 1 1 d . . .
O4 O 0.3818(5) 0.9821(3) 0.5944(2) 0.0554(13) Uani 1 1 d . . .
C53 C 0.9906(4) 0.1720(3) 0.75320(19) 0.0164(9) Uani 1 1 d . . .
C4 C 0.1012(4) 0.8211(3) 0.99225(19) 0.0174(9) Uani 1 1 d . . .
C1 C 0.3489(4) 0.8274(3) 0.94855(18) 0.0152(9) Uani 1 1 d . . .
C40 C 0.2232(4) 0.8483(4) 0.4572(2) 0.0202(10) Uani 1 1 d . . .
H40 H 0.1722 0.8333 0.4358 0.024 Uiso 1 1 calc R . .
C36 C 0.4027(4) 0.7902(3) 0.51327(19) 0.0167(9) Uani 1 1 d . . .
C64 C 0.7182(5) 0.2438(4) 0.8722(2) 0.0248(11) Uani 1 1 d . . .
H64 H 0.6800 0.2009 0.8640 0.030 Uiso 1 1 calc R . .
C17 C 0.9767(4) 0.7169(3) 0.84255(19) 0.0177(9) Uani 1 1 d . . .
H17 H 1.0568 0.7225 0.8383 0.021 Uiso 1 1 calc R . .
C23 C 0.7140(5) 0.6684(4) 0.6253(2) 0.0260(11) Uani 1 1 d . . .
H23 H 0.6419 0.7260 0.6210 0.031 Uiso 1 1 calc R . .
C18 C 0.9597(4) 0.6417(3) 0.81678(18) 0.0172(9) Uani 1 1 d . . .
C38 C 0.2702(5) 0.9718(4) 0.5000(2) 0.0259(11) Uani 1 1 d . . .
H38 H 0.2517 1.0385 0.5072 0.031 Uiso 1 1 calc R . .
C59 C 0.8440(4) 0.2307(3) 0.84691(19) 0.0189(9) Uani 1 1 d . . .
C46 C 1.6004(4) 0.2109(3) 0.70319(19) 0.0173(9) Uani 1 1 d . . .
C52 C 1.4874(4) 0.3602(3) 0.76349(19) 0.0159(9) Uani 1 1 d . . .
C35 C 0.3256(5) 0.7699(3) 0.47922(19) 0.0194(10) Uani 1 1 d . . .
C10 C 0.7373(5) 0.6200(4) 1.0689(2) 0.0246(10) Uani 1 1 d . . .
H10A H 0.8006 0.6387 1.0824 0.029 Uiso 1 1 calc R . .
H10B H 0.6610 0.6375 1.0980 0.029 Uiso 1 1 calc R . .
C42 C 1.4997(5) 0.1240(4) 0.6564(2) 0.0209(10) Uani 1 1 d . . .
H42 H 1.4296 0.1254 0.6407 0.025 Uiso 1 1 calc R . .
C65 C 0.2909(4) 0.9741(3) 1.01403(18) 0.0139(9) Uani 1 1 d . . .
C21 C 0.9083(4) 0.5884(3) 0.66198(19) 0.0166(9) Uani 1 1 d . . .
C20 C 0.7393(5) 0.7057(4) 0.8562(2) 0.0226(10) Uani 1 1 d . . .
H20 H 0.6583 0.7018 0.8607 0.027 Uiso 1 1 calc R . .
C22 C 0.8011(5) 0.6737(4) 0.6567(2) 0.0253(11) Uani 1 1 d . . .
H22 H 0.7885 0.7323 0.6738 0.030 Uiso 1 1 calc R . .
C37 C 0.3693(5) 0.8951(3) 0.5214(2) 0.0211(10) Uani 1 1 d . . .
C5 C 0.1800(4) 0.7565(3) 0.9509(2) 0.0181(9) Uani 1 1 d . . .
H5 H 0.1532 0.7109 0.9373 0.022 Uiso 1 1 calc R . .
C61 C 0.8299(5) 0.3723(4) 0.8982(2) 0.0257(11) Uani 1 1 d . . .
H61 H 0.8674 0.4158 0.9062 0.031 Uiso 1 1 calc R . .
C56 C 0.9818(5) -0.0187(4) 0.7764(2) 0.0282(11) Uani 1 1 d . . .
H56 H 0.9806 -0.0838 0.7845 0.034 Uiso 1 1 calc R . .
C24 C 0.8301(5) 0.5054(4) 0.6058(2) 0.0220(10) Uani 1 1 d . . .
H24 H 0.8394 0.4475 0.5887 0.026 Uiso 1 1 calc R . .
C16 C 0.8713(5) 0.7827(3) 0.87446(19) 0.0206(10) Uani 1 1 d . . .
H16 H 0.8826 0.8326 0.8921 0.025 Uiso 1 1 calc R . .
C19 C 0.8414(4) 0.6354(4) 0.8235(2) 0.0225(10) Uani 1 1 d . . .
H19 H 0.8288 0.5854 0.8067 0.027 Uiso 1 1 calc R . .
C60 C 0.8989(4) 0.2958(4) 0.86129(19) 0.0205(10) Uani 1 1 d . . .
C48 C 1.7011(4) 0.3338(3) 0.71750(19) 0.0189(9) Uani 1 1 d . . .
H48 H 1.7753 0.2973 0.6939 0.023 Uiso 1 1 calc R . .
C50 C 1.5865(4) 0.4741(3) 0.77701(19) 0.0180(9) Uani 1 1 d . . .
H50 H 1.5838 0.5308 0.7932 0.022 Uiso 1 1 calc R . .
C30 C 0.4808(5) 0.5294(4) 0.6245(2) 0.0214(10) Uani 1 1 d . . .
H30A H 0.4362 0.4862 0.6188 0.026 Uiso 1 1 calc R . .
H30B H 0.5446 0.4912 0.6495 0.026 Uiso 1 1 calc R . .
C51 C 1.4794(4) 0.4444(3) 0.78799(19) 0.0178(9) Uani 1 1 d . . .
H51 H 1.4048 0.4811 0.8113 0.021 Uiso 1 1 calc R . .
C43 C 1.6084(5) 0.0367(3) 0.6574(2) 0.0225(10) Uani 1 1 d . . .
H43 H 1.6117 -0.0209 0.6420 0.027 Uiso 1 1 calc R . .
C54 C 1.0533(5) 0.1013(3) 0.7130(2) 0.0213(10) Uani 1 1 d . . .
H54 H 1.0990 0.1176 0.6782 0.026 Uiso 1 1 calc R . .
C49 C 1.6973(5) 0.4178(3) 0.74157(19) 0.0213(10) Uani 1 1 d . . .
H49 H 1.7686 0.4370 0.7342 0.026 Uiso 1 1 calc R . .
C39 C 0.1972(4) 0.9465(3) 0.4668(2) 0.0204(10) Uani 1 1 d . . .
C47 C 1.5965(4) 0.3021(3) 0.72769(18) 0.0160(9) Uani 1 1 d . . .
C57 C 0.9160(5) 0.0538(4) 0.8167(2) 0.0251(11) Uani 1 1 d . . .
H57 H 0.8697 0.0369 0.8512 0.030 Uiso 1 1 calc R . .
C62 C 0.7072(5) 0.3837(4) 0.9226(2) 0.0307(12) Uani 1 1 d . . .
H62 H 0.6618 0.4339 0.9482 0.037 Uiso 1 1 calc R . .
C44 C 1.7104(5) 0.0353(4) 0.6809(2) 0.0255(11) Uani 1 1 d . . .
H44 H 1.7817 -0.0240 0.6819 0.031 Uiso 1 1 calc R . .
C27 C 0.7513(5) 0.6445(4) 0.4418(2) 0.0293(11) Uani 1 1 d . . .
H27A H 0.7924 0.6331 0.4017 0.035 Uiso 1 1 calc R . .
H27B H 0.6693 0.6991 0.4405 0.035 Uiso 1 1 calc R . .
C34 C 0.3401(5) 0.6666(3) 0.4660(2) 0.0213(10) Uani 1 1 d . . .
C26 C 0.7267(5) 0.5490(4) 0.4695(2) 0.0225(10) Uani 1 1 d . . .
H26A H 0.8055 0.5016 0.4823 0.027 Uiso 1 1 calc R . .
H26B H 0.7081 0.5186 0.4393 0.027 Uiso 1 1 calc R . .
C9 C 0.7046(5) 0.6801(3) 1.0113(2) 0.0207(10) Uani 1 1 d . . .
H9A H 0.6439 0.6598 0.9968 0.025 Uiso 1 1 calc R . .
H9B H 0.7816 0.6656 0.9826 0.025 Uiso 1 1 calc R . .
C45 C 1.7098(5) 0.1210(4) 0.7036(2) 0.0217(10) Uani 1 1 d . . .
H45 H 1.7807 0.1190 0.7188 0.026 Uiso 1 1 calc R . .
C25 C 0.9263(5) 0.5026(4) 0.6354(2) 0.0208(10) Uani 1 1 d . . .
H25 H 0.9999 0.4453 0.6374 0.025 Uiso 1 1 calc R . .
C11 C 0.7893(7) 0.5066(4) 1.0637(3) 0.0437(15) Uani 1 1 d . . .
H11A H 0.7286 0.4881 1.0488 0.065 Uiso 1 1 calc R . .
H11B H 0.8033 0.4722 1.1016 0.065 Uiso 1 1 calc R . .
H11C H 0.8689 0.4881 1.0375 0.065 Uiso 1 1 calc R . .
C63 C 0.6490(5) 0.3201(4) 0.9094(2) 0.0292(12) Uani 1 1 d . . .
H63 H 0.5647 0.3290 0.9255 0.035 Uiso 1 1 calc R . .
C32 C 0.2581(5) 0.6690(4) 0.6315(2) 0.0264(11) Uani 1 1 d . . .
H32A H 0.2755 0.6884 0.5901 0.032 Uiso 1 1 calc R . .
H32B H 0.2167 0.6198 0.6351 0.032 Uiso 1 1 calc R . .
C8 C 0.6469(4) 0.7937(3) 1.01903(19) 0.0170(9) Uani 1 1 d . . .
H8A H 0.7102 0.8121 1.0327 0.020 Uiso 1 1 calc R . .
H8B H 0.5742 0.8053 1.0500 0.020 Uiso 1 1 calc R . .
C12 C 0.5708(5) 1.0034(4) 0.87266(19) 0.0225(10) Uani 1 1 d . . .
H12A H 0.5328 1.0703 0.8870 0.027 Uiso 1 1 calc R . .
H12B H 0.6567 0.9955 0.8530 0.027 Uiso 1 1 calc R . .
C28 C 0.8320(6) 0.6784(4) 0.4717(2) 0.0367(13) Uani 1 1 d . . .
H28A H 0.9060 0.6205 0.4811 0.044 Uiso 1 1 calc R . .
H28B H 0.7828 0.7059 0.5082 0.044 Uiso 1 1 calc R . .
C31 C 0.3850(5) 0.6199(4) 0.6558(2) 0.0259(11) Uani 1 1 d . . .
H31A H 0.4240 0.6702 0.6537 0.031 Uiso 1 1 calc R . .
H31B H 0.3672 0.5986 0.6968 0.031 Uiso 1 1 calc R . .
C55 C 1.0480(5) 0.0056(4) 0.7249(2) 0.0299(12) Uani 1 1 d . . .
H55 H 1.0896 -0.0426 0.6977 0.036 Uiso 1 1 calc R . .
C29 C 0.8781(7) 0.7591(4) 0.4340(3) 0.0435(15) Uani 1 1 d . . .
H29A H 0.9353 0.7298 0.4000 0.065 Uiso 1 1 calc R . .
H29B H 0.9219 0.7832 0.4565 0.065 Uiso 1 1 calc R . .
H29C H 0.8056 0.8143 0.4220 0.065 Uiso 1 1 calc R . .
C33 C 0.1683(7) 0.7607(5) 0.6624(3) 0.0544(18) Uani 1 1 d . . .
H33A H 0.1474 0.7413 0.7030 0.082 Uiso 1 1 calc R . .
H33B H 0.0913 0.7896 0.6449 0.082 Uiso 1 1 calc R . .
H33C H 0.2088 0.8095 0.6590 0.082 Uiso 1 1 calc R . .
C13 C 0.4934(8) 0.9967(6) 0.8285(3) 0.056(2) Uani 1 1 d . . .
H13A H 0.5153 1.0321 0.7920 0.067 Uiso 1 1 calc R . .
H13B H 0.5179 0.9263 0.8213 0.067 Uiso 1 1 calc R . .
C66 C 0.3591(8) 1.0369(6) 0.8452(4) 0.069(2) Uani 1 1 d . . .
H66A H 0.3282 1.1101 0.8428 0.083 Uiso 1 1 calc R . .
H66B H 0.3352 1.0126 0.8849 0.083 Uiso 1 1 calc R . .
C67 C 0.2988(13) 0.9963(10) 0.7975(6) 0.180(9) Uani 1 1 d . . .
H67A H 0.3668 0.9455 0.7756 0.271 Uiso 1 1 calc R . .
H67B H 0.2581 1.0519 0.7712 0.271 Uiso 1 1 calc R . .
H67C H 0.2371 0.9682 0.8184 0.271 Uiso 1 1 calc R . .


_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 C8 2.128(4) . ?
Sn1 C12 2.128(4) . ?
Sn1 O14 2.132(3) . ?
Sn1 O13 2.195(3) . ?
Sn1 O13 2.426(3) 2_677 ?
Sn1 N5 2.429(4) . ?
Sn2 O7 2.105(3) . ?
Sn2 C30 2.128(5) . ?
Sn2 C26 2.131(5) . ?
Sn2 O6 2.173(3) . ?
Sn2 O6 2.440(3) 2_666 ?
Sn2 N4 2.486(4) . ?
P2 N1 1.574(4) . ?
P2 N3 1.579(4) . ?
P2 O8 1.593(3) . ?
P2 O9 1.606(3) . ?
P3 N2 1.568(4) . ?
P3 N3 1.586(4) . ?
P3 O17 1.588(3) . ?
P3 O18 1.591(3) . ?
P1 N2 1.577(4) . ?
P1 O19 1.581(3) . ?
P1 O20 1.591(3) . ?
P1 N1 1.596(4) . ?
O18 C53 1.406(5) . ?
O9 C18 1.375(5) . ?
O20 C52 1.402(5) . ?
O8 C21 1.396(5) . ?
O19 C41 1.414(5) . ?
O6 C34 1.313(6) . ?
O6 Sn2 2.440(3) 2_666 ?
O13 C65 1.298(5) . ?
O13 Sn1 2.426(3) 2_677 ?
O17 C60 1.405(5) . ?
O10 N7 1.229(5) . ?
O7 C36 1.298(5) . ?
O3 N8 1.208(6) . ?
N4 C24 1.332(6) . ?
N4 C23 1.332(6) . ?
O1 N9 1.224(6) . ?
O11 N7 1.235(5) . ?
N5 C16 1.336(6) . ?
N5 C20 1.349(6) . ?
O12 C65 1.225(5) . ?
O5 C34 1.220(6) . ?
O14 C1 1.296(5) . ?
N10 O15 1.234(5) . ?
N10 O16 1.237(5) . ?
N10 C6 1.465(6) . ?
C58 C57 1.398(6) . ?
C58 C53 1.405(6) . ?
C58 C59 1.480(7) . ?
N8 O4 1.243(6) . ?
N8 C37 1.475(6) . ?
C6 C5 1.370(6) . ?
C6 C1 1.423(6) . ?
N9 O2 1.226(6) . ?
N9 C39 1.456(6) . ?
C3 C4 1.387(6) . ?
C3 C2 1.387(6) . ?
C2 C1 1.429(6) . ?
C2 C65 1.497(6) . ?
N7 C4 1.456(6) . ?
C41 C46 1.387(6) . ?
C41 C42 1.391(6) . ?
C53 C54 1.372(6) . ?
C4 C5 1.375(6) . ?
C40 C39 1.366(7) . ?
C40 C35 1.403(6) . ?
C36 C35 1.415(6) . ?
C36 C37 1.435(6) . ?
C64 C63 1.389(7) . ?
C64 C59 1.395(7) . ?
C17 C16 1.376(6) . ?
C17 C18 1.392(6) . ?
C23 C22 1.367(7) . ?
C18 C19 1.361(7) . ?
C38 C37 1.363(7) . ?
C38 C39 1.402(7) . ?
C59 C60 1.404(6) . ?
C46 C45 1.417(6) . ?
C46 C47 1.480(6) . ?
C52 C51 1.371(6) . ?
C52 C47 1.400(6) . ?
C35 C34 1.494(6) . ?
C10 C11 1.520(7) . ?
C10 C9 1.521(6) . ?
C42 C43 1.392(7) . ?
C21 C22 1.376(7) . ?
C21 C25 1.382(6) . ?
C20 C19 1.396(7) . ?
C61 C62 1.364(7) . ?
C61 C60 1.385(7) . ?
C56 C55 1.368(7) . ?
C56 C57 1.396(7) . ?
C24 C25 1.386(6) . ?
C48 C49 1.379(6) . ?
C48 C47 1.395(6) . ?
C50 C49 1.398(7) . ?
C50 C51 1.404(6) . ?
C30 C31 1.519(7) . ?
C43 C44 1.365(7) . ?
C54 C55 1.382(7) . ?
C62 C63 1.403(8) . ?
C44 C45 1.400(7) . ?
C27 C28 1.494(7) . ?
C27 C26 1.531(7) . ?
C9 C8 1.531(6) . ?
C32 C33 1.507(8) . ?
C32 C31 1.530(7) . ?
C12 C13 1.509(7) . ?
C28 C29 1.543(7) . ?
C13 C66 1.413(11) . ?
C66 C67 1.677(13) . ?

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
C8 Sn1 C12 163.61(18) . . ?
C8 Sn1 O14 95.63(14) . . ?
C12 Sn1 O14 99.63(15) . . ?
C8 Sn1 O13 92.87(15) . . ?
C12 Sn1 O13 95.58(16) . . ?
O14 Sn1 O13 80.14(11) . . ?
C8 Sn1 O13 83.16(14) . 2_677 ?
C12 Sn1 O13 87.67(14) . 2_677 ?
O14 Sn1 O13 145.16(11) . 2_677 ?
O13 Sn1 O13 65.20(12) . 2_677 ?
C8 Sn1 N5 89.48(15) . . ?
C12 Sn1 N5 85.73(16) . . ?
O14 Sn1 N5 85.86(13) . . ?
O13 Sn1 N5 165.96(12) . . ?
O13 Sn1 N5 128.84(12) 2_677 . ?
O7 Sn2 C30 100.18(16) . . ?
O7 Sn2 C26 98.75(16) . . ?
C30 Sn2 C26 157.99(19) . . ?
O7 Sn2 O6 80.95(12) . . ?
C30 Sn2 O6 99.70(16) . . ?
C26 Sn2 O6 94.26(16) . . ?
O7 Sn2 O6 146.44(11) . 2_666 ?
C30 Sn2 O6 85.65(15) . 2_666 ?
C26 Sn2 O6 84.76(15) . 2_666 ?
O6 Sn2 O6 65.49(13) . 2_666 ?
O7 Sn2 N4 84.22(13) . . ?
C30 Sn2 N4 84.58(16) . . ?
C26 Sn2 N4 86.26(16) . . ?
O6 Sn2 N4 165.07(12) . . ?
O6 Sn2 N4 129.33(12) 2_666 . ?
N1 P2 N3 118.8(2) . . ?
N1 P2 O8 111.10(18) . . ?
N3 P2 O8 109.38(18) . . ?
N1 P2 O9 105.69(18) . . ?
N3 P2 O9 111.82(18) . . ?
O8 P2 O9 97.99(16) . . ?
N2 P3 N3 117.71(19) . . ?
N2 P3 O17 107.23(19) . . ?
N3 P3 O17 110.19(19) . . ?
N2 P3 O18 112.52(19) . . ?
N3 P3 O18 104.59(18) . . ?
O17 P3 O18 103.76(16) . . ?
N2 P1 O19 112.63(19) . . ?
N2 P1 O20 106.03(19) . . ?
O19 P1 O20 103.39(17) . . ?
N2 P1 N1 117.5(2) . . ?
O19 P1 N1 104.19(18) . . ?
O20 P1 N1 112.32(18) . . ?
C53 O18 P3 121.3(3) . . ?
C18 O9 P2 125.0(3) . . ?
C52 O20 P1 119.8(3) . . ?
C21 O8 P2 125.5(3) . . ?
C41 O19 P1 119.9(3) . . ?
C34 O6 Sn2 137.0(3) . . ?
C34 O6 Sn2 108.5(3) . 2_666 ?
Sn2 O6 Sn2 114.50(13) . 2_666 ?
C65 O13 Sn1 136.8(3) . . ?
C65 O13 Sn1 106.9(3) . 2_677 ?
Sn1 O13 Sn1 114.80(12) . 2_677 ?
C60 O17 P3 118.1(3) . . ?
C36 O7 Sn2 133.1(3) . . ?
C24 N4 C23 117.0(4) . . ?
C24 N4 Sn2 114.4(3) . . ?
C23 N4 Sn2 128.6(3) . . ?
P2 N3 P3 120.9(2) . . ?
C16 N5 C20 117.4(4) . . ?
C16 N5 Sn1 118.3(3) . . ?
C20 N5 Sn1 124.0(3) . . ?
P2 N1 P1 119.0(2) . . ?
C1 O14 Sn1 132.6(3) . . ?
P3 N2 P1 122.5(2) . . ?
O15 N10 O16 122.9(4) . . ?
O15 N10 C6 118.1(4) . . ?
O16 N10 C6 119.0(4) . . ?
C57 C58 C53 116.7(4) . . ?
C57 C58 C59 121.5(4) . . ?
C53 C58 C59 121.8(4) . . ?
O3 N8 O4 125.4(5) . . ?
O3 N8 C37 119.4(5) . . ?
O4 N8 C37 115.2(5) . . ?
C5 C6 C1 125.0(4) . . ?
C5 C6 N10 114.8(4) . . ?
C1 C6 N10 120.1(4) . . ?
O1 N9 O2 123.3(4) . . ?
O1 N9 C39 118.4(4) . . ?
O2 N9 C39 118.3(4) . . ?
C4 C3 C2 121.1(4) . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 C65 115.2(4) . . ?
C1 C2 C65 123.6(4) . . ?
O10 N7 O11 124.1(4) . . ?
O10 N7 C4 118.7(4) . . ?
O11 N7 C4 117.2(4) . . ?
C46 C41 C42 123.1(4) . . ?
C46 C41 O19 119.1(4) . . ?
C42 C41 O19 117.7(4) . . ?
C54 C53 C58 122.4(4) . . ?
C54 C53 O18 118.3(4) . . ?
C58 C53 O18 119.0(4) . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 N7 119.7(4) . . ?
C3 C4 N7 119.9(4) . . ?
O14 C1 C6 119.1(4) . . ?
O14 C1 C2 126.9(4) . . ?
C6 C1 C2 113.9(4) . . ?
C39 C40 C35 120.9(4) . . ?
O7 C36 C35 126.6(4) . . ?
O7 C36 C37 118.6(4) . . ?
C35 C36 C37 114.8(4) . . ?
C63 C64 C59 120.9(5) . . ?
C16 C17 C18 117.9(4) . . ?
N4 C23 C22 124.7(5) . . ?
C19 C18 O9 124.9(4) . . ?
C19 C18 C17 119.8(4) . . ?
O9 C18 C17 115.3(4) . . ?
C37 C38 C39 117.6(4) . . ?
C64 C59 C60 117.8(4) . . ?
C64 C59 C58 122.0(4) . . ?
C60 C59 C58 120.2(4) . . ?
C41 C46 C45 117.4(4) . . ?
C41 C46 C47 122.1(4) . . ?
C45 C46 C47 120.5(4) . . ?
C51 C52 O20 117.8(4) . . ?
C51 C52 C47 123.6(4) . . ?
O20 C52 C47 118.5(4) . . ?
C40 C35 C36 120.8(4) . . ?
C40 C35 C34 114.6(4) . . ?
C36 C35 C34 124.6(4) . . ?
C11 C10 C9 112.7(4) . . ?
C43 C42 C41 118.4(4) . . ?
O12 C65 O13 120.3(4) . . ?
O12 C65 C2 121.1(4) . . ?
O13 C65 C2 118.6(4) . . ?
C22 C21 C25 120.6(4) . . ?
C22 C21 O8 117.3(4) . . ?
C25 C21 O8 122.1(4) . . ?
N5 C20 C19 122.4(4) . . ?
C23 C22 C21 117.0(4) . . ?
C38 C37 C36 124.7(4) . . ?
C38 C37 N8 117.0(4) . . ?
C36 C37 N8 118.3(4) . . ?
C6 C5 C4 118.5(4) . . ?
C62 C61 C60 119.9(5) . . ?
C55 C56 C57 120.3(5) . . ?
N4 C24 C25 123.4(4) . . ?
N5 C16 C17 123.8(4) . . ?
C18 C19 C20 118.7(4) . . ?
C61 C60 C59 121.5(4) . . ?
C61 C60 O17 119.0(4) . . ?
C59 C60 O17 119.5(4) . . ?
C49 C48 C47 121.8(4) . . ?
C49 C50 C51 119.6(4) . . ?
C31 C30 Sn2 115.0(3) . . ?
C52 C51 C50 118.5(4) . . ?
C44 C43 C42 120.3(4) . . ?
C53 C54 C55 119.4(4) . . ?
C48 C49 C50 120.1(4) . . ?
C40 C39 C38 121.1(4) . . ?
C40 C39 N9 120.1(4) . . ?
C38 C39 N9 118.7(4) . . ?
C48 C47 C52 116.5(4) . . ?
C48 C47 C46 122.3(4) . . ?
C52 C47 C46 121.2(4) . . ?
C56 C57 C58 120.9(5) . . ?
C61 C62 C63 120.3(5) . . ?
C43 C44 C45 121.4(5) . . ?
C28 C27 C26 116.0(4) . . ?
O5 C34 O6 120.2(4) . . ?
O5 C34 C35 122.0(4) . . ?
O6 C34 C35 117.8(4) . . ?
C27 C26 Sn2 117.5(3) . . ?
C10 C9 C8 111.0(4) . . ?
C44 C45 C46 119.4(4) . . ?
C21 C25 C24 117.2(4) . . ?
C64 C63 C62 119.6(5) . . ?
C33 C32 C31 112.7(5) . . ?
C9 C8 Sn1 118.6(3) . . ?
C13 C12 Sn1 114.8(3) . . ?
C27 C28 C29 112.7(5) . . ?
C30 C31 C32 114.6(4) . . ?
C56 C55 C54 120.3(5) . . ?
C66 C13 C12 114.9(7) . . ?
C13 C66 C67 105.0(8) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         2.206
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.168
_database_code_depnum_ccdc_archive 'CCDC 971483'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Complex3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H116 N6 O16 P6 Sn4, 2(C H4 O)'
_chemical_formula_sum            'C86 H124 N6 O18 P6 Sn4'
_chemical_formula_weight         2190.58

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'
P P 0.1023 0.0942 '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           ?
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.805(5)
_cell_length_b                   12.506(5)
_cell_length_c                   21.511(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 110.835(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     4728(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8327
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.18

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2640
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31227
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8327
_reflns_number_gt                5406
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0554P)²+41.1510P] where P=(Fo²+2Fc²)/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         8327
_refine_ls_number_parameters     549
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.1789
_refine_ls_wR_factor_gt          0.1586
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.992
_refine_ls_shift/su_max          0.000
_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
Sn1 Sn 0.90819(6) 0.43947(13) 0.34573(5) 0.0486(4) Uani 1 1 d . . .
Sn2 Sn 1.07206(6) 0.50645(14) 0.47180(6) 0.0590(5) Uani 1 1 d . . .
P1 P 0.6399(2) 0.2239(4) 0.30363(18) 0.0301(10) Uani 1 1 d . . .
P2 P 0.6883(2) 0.2896(4) 0.20405(18) 0.0307(10) Uani 1 1 d . . .
P3 P 0.7293(2) 0.4074(4) 0.32214(19) 0.0325(10) Uani 1 1 d . . .
O1 O 0.5527(5) 0.2196(9) 0.2960(5) 0.033(3) Uani 1 1 d . . .
O2 O 0.6727(5) 0.1196(9) 0.3456(5) 0.030(2) Uani 1 1 d . . .
O3 O 0.6879(6) 0.5176(10) 0.3190(6) 0.046(3) Uani 1 1 d . . .
O4 O 0.6324(5) 0.3340(9) 0.1338(4) 0.031(3) Uani 1 1 d . . .
O5 O 0.7474(5) 0.2229(9) 0.1821(4) 0.033(3) Uani 1 1 d . . .
O6 O 0.8080(6) 0.4294(10) 0.3722(5) 0.039(3) Uani 1 1 d . . .
O7 O 0.9585(6) 0.4724(13) 0.4423(5) 0.061(4) Uani 1 1 d . . .
O8 O 1.0304(7) 0.4681(15) 0.3659(6) 0.081(5) Uani 1 1 d . . .
N1 N 0.6838(7) 0.3191(11) 0.3470(6) 0.034(3) Uani 1 1 d . . .
N2 N 0.6375(6) 0.2124(11) 0.2293(6) 0.032(3) Uani 1 1 d . . .
N3 N 0.7341(6) 0.3814(11) 0.2507(5) 0.030(3) Uani 1 1 d . . .
C1 C 0.6338(8) 0.0225(14) 0.3380(7) 0.033(4) Uani 1 1 d . . .
C2 C 0.6306(12) -0.1632(17) 0.3159(10) 0.061(6) Uani 1 1 d . . .
H2 H 0.6496 -0.2225 0.3008 0.073 Uiso 1 1 calc R . .
C3 C 0.5704(11) -0.1747(17) 0.3377(10) 0.057(5) Uani 1 1 d . . .
H3 H 0.5495 -0.2419 0.3383 0.068 Uiso 1 1 calc R . .
C4 C 0.5413(9) -0.0868(16) 0.3584(8) 0.045(5) Uani 1 1 d . . .
H4 H 0.4999 -0.0952 0.3721 0.054 Uiso 1 1 calc R . .
C5 C 0.5722(8) 0.0151(14) 0.3595(7) 0.033(4) Uani 1 1 d . . .
C6 C 0.6624(10) -0.0655(16) 0.3165(9) 0.048(5) Uani 1 1 d . . .
H6 H 0.7034 -0.0581 0.3023 0.058 Uiso 1 1 calc R . .
C7 C 0.5406(8) 0.1083(14) 0.3833(7) 0.032(4) Uani 1 1 d . . .
C8 C 0.5191(8) 0.1009(15) 0.4385(7) 0.035(4) Uani 1 1 d . . .
H8 H 0.5258 0.0366 0.4616 0.042 Uiso 1 1 calc R . .
C9 C 0.4880(9) 0.1873(16) 0.4597(8) 0.044(5) Uani 1 1 d . . .
H9 H 0.4734 0.1807 0.4965 0.053 Uiso 1 1 calc R . .
C10 C 0.4785(9) 0.2834(16) 0.4263(8) 0.043(4) Uani 1 1 d . . .
H10 H 0.4568 0.3410 0.4402 0.051 Uiso 1 1 calc R . .
C11 C 0.5014(8) 0.2945(15) 0.3719(7) 0.038(4) Uani 1 1 d . . .
H11 H 0.4953 0.3590 0.3492 0.046 Uiso 1 1 calc R . .
C12 C 0.5334(8) 0.2069(14) 0.3525(7) 0.032(4) Uani 1 1 d . . .
C13 C 0.6659(8) 0.3853(16) 0.0931(7) 0.035(4) Uani 1 1 d . . .
C14 C 0.6620(9) 0.4932(17) 0.0891(8) 0.043(5) Uani 1 1 d . . .
H14 H 0.6421 0.5320 0.1160 0.052 Uiso 1 1 calc R . .
C15 C 0.6884(9) 0.5455(17) 0.0442(8) 0.047(5) Uani 1 1 d . . .
H15 H 0.6865 0.6196 0.0410 0.057 Uiso 1 1 calc R . .
C16 C 0.7173(10) 0.486(2) 0.0045(8) 0.054(6) Uani 1 1 d . . .
H16 H 0.7332 0.5197 -0.0267 0.065 Uiso 1 1 calc R . .
C17 C 0.7227(8) 0.3767(19) 0.0107(8) 0.046(5) Uani 1 1 d . . .
H17 H 0.7440 0.3381 -0.0152 0.055 Uiso 1 1 calc R . .
C18 C 0.6965(8) 0.3221(17) 0.0556(7) 0.042(5) Uani 1 1 d . . .
C19 C 0.7008(8) 0.2060(16) 0.0626(7) 0.038(4) Uani 1 1 d . . .
C20 C 0.6835(9) 0.138(2) 0.0066(8) 0.050(5) Uani 1 1 d . . .
H20 H 0.6703 0.1679 -0.0356 0.060 Uiso 1 1 calc R . .
C21 C 0.6859(10) 0.030(2) 0.0139(10) 0.061(6) Uani 1 1 d . . .
H21 H 0.6749 -0.0140 -0.0233 0.073 Uiso 1 1 calc R . .
C22 C 0.7049(10) -0.0151(19) 0.0767(10) 0.058(6) Uani 1 1 d . . .
H22 H 0.7050 -0.0890 0.0816 0.070 Uiso 1 1 calc R . .
C23 C 0.7238(9) 0.0502(18) 0.1323(9) 0.047(5) Uani 1 1 d . . .
H23 H 0.7375 0.0202 0.1745 0.056 Uiso 1 1 calc R . .
C24 C 0.7222(8) 0.1577(17) 0.1250(7) 0.037(4) Uani 1 1 d . . .
C25 C 0.6088(10) 0.5262(17) 0.2773(11) 0.060(6) Uani 1 1 d . . .
H25A H 0.6033 0.5123 0.2320 0.090 Uiso 1 1 calc R . .
H25B H 0.5909 0.5970 0.2808 0.090 Uiso 1 1 calc R . .
H25C H 0.5796 0.4750 0.2914 0.090 Uiso 1 1 calc R . .
C26 C 1.0690(11) 0.482(2) 0.3219(9) 0.090(9) Uani 1 1 d . . .
H26A H 1.0655 0.5548 0.3079 0.136 Uiso 1 1 calc R . .
H26B H 1.0466 0.4364 0.2838 0.136 Uiso 1 1 calc R . .
H26C H 1.1215 0.4626 0.3437 0.136 Uiso 1 1 calc R . .
C27 C 0.8729(11) 0.5714(18) 0.2821(10) 0.061(6) Uani 1 1 d . . .
H27A H 0.9157 0.5962 0.2709 0.073 Uiso 1 1 calc R . .
H27B H 0.8339 0.5478 0.2412 0.073 Uiso 1 1 calc R . .
C28 C 0.8430(13) 0.662(2) 0.3084(12) 0.079(7) Uani 1 1 d . . .
H28A H 0.8829 0.6875 0.3483 0.095 Uiso 1 1 calc R . .
H28B H 0.8017 0.6364 0.3215 0.095 Uiso 1 1 calc R . .
C29 C 0.8128(18) 0.760(2) 0.2593(17) 0.111(10) Uani 1 1 d . . .
H29A H 0.8033 0.8202 0.2839 0.134 Uiso 1 1 calc R . .
H29B H 0.8519 0.7816 0.2421 0.134 Uiso 1 1 calc R . .
C30 C 0.743(2) 0.735(2) 0.2034(15) 0.125(12) Uani 1 1 d . . .
H30A H 0.7555 0.6957 0.1705 0.188 Uiso 1 1 calc R . .
H30B H 0.7179 0.8006 0.1842 0.188 Uiso 1 1 calc R . .
H30C H 0.7100 0.6934 0.2190 0.188 Uiso 1 1 calc R . .
C31 C 0.9102(10) 0.2733(19) 0.3227(9) 0.062(6) Uani 1 1 d . . .
H31A H 0.8759 0.2620 0.2773 0.075 Uiso 1 1 calc R . .
H31B H 0.9611 0.2553 0.3245 0.075 Uiso 1 1 calc R . .
C32 C 0.8882(11) 0.1964(19) 0.3679(10) 0.065(6) Uani 1 1 d . . .
H32A H 0.8385 0.2166 0.3681 0.079 Uiso 1 1 calc R . .
H32B H 0.9243 0.2043 0.4129 0.079 Uiso 1 1 calc R . .
C33 C 0.8857(13) 0.0758(19) 0.3473(11) 0.075(7) Uani 1 1 d . . .
H33A H 0.8445 0.0647 0.3052 0.090 Uiso 1 1 calc R . .
H33B H 0.9330 0.0569 0.3415 0.090 Uiso 1 1 calc R . .
C34 C 0.8741(16) 0.004(2) 0.4007(13) 0.092(8) Uani 1 1 d . . .
H34A H 0.9180 0.0082 0.4408 0.138 Uiso 1 1 calc R . .
H34B H 0.8672 -0.0688 0.3853 0.138 Uiso 1 1 calc R . .
H34C H 0.8299 0.0270 0.4095 0.138 Uiso 1 1 calc R . .
C35 C 1.1003(13) 0.664(2) 0.4603(10) 0.091(9) Uani 1 1 d . . .
H35A H 1.1202 0.6945 0.5046 0.109 Uiso 1 1 calc R . .
H35B H 1.1424 0.6609 0.4443 0.109 Uiso 1 1 calc R . .
C36 C 1.050(2) 0.736(3) 0.4214(18) 0.174(12) Uani 1 1 d U . .
H36A H 1.0116 0.7448 0.4413 0.209 Uiso 1 1 calc R . .
H36B H 1.0253 0.7004 0.3792 0.209 Uiso 1 1 calc R . .
C37 C 1.0671(14) 0.849(2) 0.4035(12) 0.085(8) Uani 1 1 d . . .
H37A H 1.0222 0.8924 0.3964 0.102 Uiso 1 1 calc R . .
H37B H 1.1076 0.8784 0.4415 0.102 Uiso 1 1 calc R . .
C38 C 1.0894(15) 0.860(3) 0.3451(13) 0.119(12) Uani 1 1 d . . .
H38A H 1.1390 0.8291 0.3546 0.179 Uiso 1 1 calc R . .
H38B H 1.0905 0.9339 0.3343 0.179 Uiso 1 1 calc R . .
H38C H 1.0532 0.8228 0.3081 0.179 Uiso 1 1 calc R . .
C39 C 1.1489(14) 0.378(2) 0.5079(12) 0.084(7) Uani 1 1 d U . .
H39A H 1.1984 0.4111 0.5272 0.101 Uiso 1 1 calc R . .
H39B H 1.1371 0.3493 0.5451 0.101 Uiso 1 1 calc R . .
C40 C 1.163(3) 0.280(4) 0.472(2) 0.191(19) Uani 1 1 d U . .
H40A H 1.1734 0.3036 0.4337 0.230 Uiso 1 1 calc R . .
H40B H 1.2076 0.2438 0.5018 0.230 Uiso 1 1 calc R . .
C41 C 1.102(2) 0.207(3) 0.452(2) 0.163(15) Uani 1 1 d U . .
H41A H 1.0542 0.2442 0.4388 0.195 Uiso 1 1 calc R . .
H41B H 1.1055 0.1587 0.4881 0.195 Uiso 1 1 calc R . .
C42 C 1.107(2) 0.138(4) 0.389(2) 0.23(3) Uani 1 1 d . . .
H42A H 1.0827 0.1774 0.3487 0.345 Uiso 1 1 calc R . .
H42B H 1.0823 0.0708 0.3869 0.345 Uiso 1 1 calc R . .
H42C H 1.1596 0.1267 0.3948 0.345 Uiso 1 1 calc R . .
O9 O 0.4731(10) 0.5573(15) 0.3532(7) 0.087(5) Uani 1 1 d . . .
H9A H 0.4420 0.5981 0.3280 0.130 Uiso 1 1 calc R . .
C43 C 0.4893(12) 0.590(2) 0.4181(10) 0.070(6) Uani 1 1 d . . .
H43A H 0.5224 0.5393 0.4479 0.105 Uiso 1 1 calc R . .
H43B H 0.4429 0.5957 0.4270 0.105 Uiso 1 1 calc R . .
H43C H 0.5139 0.6589 0.4245 0.105 Uiso 1 1 calc R . .


_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 O7 1.996(11) . ?
Sn1 C27 2.09(2) . ?
Sn1 C31 2.14(2) . ?
Sn1 O6 2.157(10) . ?
Sn1 O8 2.211(11) . ?
Sn2 O7 2.044(10) . ?
Sn2 C35 2.08(3) . ?
Sn2 C39 2.12(2) . ?
Sn2 O7 2.138(11) 3_766 ?
Sn2 O8 2.183(12) . ?
P1 N1 1.556(13) . ?
P1 O2 1.582(11) . ?
P1 N2 1.589(12) . ?
P1 O1 1.590(10) . ?
P2 N3 1.566(13) . ?
P2 N2 1.584(13) . ?
P2 O5 1.590(11) . ?
P2 O4 1.603(10) . ?
P3 O6 1.515(10) . ?
P3 O3 1.573(13) . ?
P3 N1 1.599(13) . ?
P3 N3 1.605(12) . ?
O1 C12 1.397(16) . ?
O2 C1 1.396(19) . ?
O3 C25 1.44(2) . ?
O4 C13 1.403(18) . ?
O5 C24 1.408(19) . ?
O7 Sn2 2.138(11) 3_766 ?
O8 C26 1.39(2) . ?
C1 C6 1.38(2) . ?
C1 C5 1.40(2) . ?
C2 C6 1.36(3) . ?
C2 C3 1.38(3) . ?
C3 C4 1.37(3) . ?
C4 C5 1.40(2) . ?
C5 C7 1.48(2) . ?
C7 C12 1.38(2) . ?
C7 C8 1.39(2) . ?
C8 C9 1.38(2) . ?
C9 C10 1.38(2) . ?
C10 C11 1.39(2) . ?
C11 C12 1.38(2) . ?
C13 C14 1.35(2) . ?
C13 C18 1.39(2) . ?
C14 C15 1.40(2) . ?
C15 C16 1.38(3) . ?
C16 C17 1.37(3) . ?
C17 C18 1.41(2) . ?
C18 C19 1.46(3) . ?
C19 C24 1.39(2) . ?
C19 C20 1.41(2) . ?
C20 C21 1.36(3) . ?
C21 C22 1.39(3) . ?
C22 C23 1.39(3) . ?
C23 C24 1.35(3) . ?
C27 C28 1.47(3) . ?
C28 C29 1.59(4) . ?
C29 C30 1.46(4) . ?
C31 C32 1.53(3) . ?
C32 C33 1.57(3) . ?
C33 C34 1.54(3) . ?
C35 C36 1.36(4) . ?
C36 C37 1.52(4) . ?
C37 C38 1.46(3) . ?
C39 C40 1.51(4) . ?
C40 C41 1.40(5) . ?
C41 C42 1.62(5) . ?
O9 C43 1.38(2) . ?

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
O7 Sn1 C27 116.1(7) . . ?
O7 Sn1 C31 113.6(7) . . ?
C27 Sn1 C31 129.9(7) . . ?
O7 Sn1 O6 82.7(4) . . ?
C27 Sn1 O6 96.6(6) . . ?
C31 Sn1 O6 95.4(6) . . ?
O7 Sn1 O8 71.8(4) . . ?
C27 Sn1 O8 93.8(7) . . ?
C31 Sn1 O8 95.7(7) . . ?
O6 Sn1 O8 154.4(4) . . ?
O7 Sn2 C35 116.3(8) . . ?
O7 Sn2 C39 117.1(8) . . ?
C35 Sn2 C39 126.5(10) . . ?
O7 Sn2 O7 73.8(5) . 3_766 ?
C35 Sn2 O7 98.3(8) . 3_766 ?
C39 Sn2 O7 97.8(8) . 3_766 ?
O7 Sn2 O8 71.5(4) . . ?
C35 Sn2 O8 95.5(8) . . ?
C39 Sn2 O8 99.2(8) . . ?
O7 Sn2 O8 145.3(4) 3_766 . ?
N1 P1 O2 105.9(6) . . ?
N1 P1 N2 119.5(7) . . ?
O2 P1 N2 111.5(7) . . ?
N1 P1 O1 113.3(7) . . ?
O2 P1 O1 102.1(6) . . ?
N2 P1 O1 103.5(6) . . ?
N3 P2 N2 119.2(6) . . ?
N3 P2 O5 107.0(6) . . ?
N2 P2 O5 110.7(7) . . ?
N3 P2 O4 112.1(7) . . ?
N2 P2 O4 105.2(6) . . ?
O5 P2 O4 101.2(5) . . ?
O6 P3 O3 102.4(7) . . ?
O6 P3 N1 113.0(6) . . ?
O3 P3 N1 107.7(7) . . ?
O6 P3 N3 110.1(6) . . ?
O3 P3 N3 109.4(7) . . ?
N1 P3 N3 113.5(7) . . ?
C12 O1 P1 119.5(8) . . ?
C1 O2 P1 124.7(9) . . ?
C25 O3 P3 118.5(11) . . ?
C13 O4 P2 117.3(8) . . ?
C24 O5 P2 120.6(9) . . ?
P3 O6 Sn1 123.2(6) . . ?
Sn1 O7 Sn2 115.0(5) . . ?
Sn1 O7 Sn2 138.7(5) . 3_766 ?
Sn2 O7 Sn2 106.2(5) . 3_766 ?
C26 O8 Sn2 127.0(11) . . ?
C26 O8 Sn1 130.0(11) . . ?
Sn2 O8 Sn1 101.7(5) . . ?
P1 N1 P3 124.1(7) . . ?
P2 N2 P1 119.0(8) . . ?
P2 N3 P3 123.8(8) . . ?
C6 C1 C5 121.9(16) . . ?
C6 C1 O2 118.9(14) . . ?
C5 C1 O2 118.8(15) . . ?
C6 C2 C3 120(2) . . ?
C4 C3 C2 119.8(19) . . ?
C3 C4 C5 121.7(17) . . ?
C1 C5 C4 116.3(16) . . ?
C1 C5 C7 123.1(15) . . ?
C4 C5 C7 120.6(14) . . ?
C2 C6 C1 120.0(17) . . ?
C12 C7 C8 117.4(16) . . ?
C12 C7 C5 121.3(13) . . ?
C8 C7 C5 121.2(15) . . ?
C9 C8 C7 121.1(17) . . ?
C10 C9 C8 120.1(16) . . ?
C9 C10 C11 120.3(17) . . ?
C12 C11 C10 118.2(17) . . ?
C7 C12 C11 122.7(14) . . ?
C7 C12 O1 120.4(14) . . ?
C11 C12 O1 116.7(15) . . ?
C14 C13 C18 123.7(16) . . ?
C14 C13 O4 118.0(15) . . ?
C18 C13 O4 118.2(17) . . ?
C13 C14 C15 119.1(17) . . ?
C16 C15 C14 119(2) . . ?
C17 C16 C15 120.6(17) . . ?
C16 C17 C18 121.2(18) . . ?
C13 C18 C17 116.1(19) . . ?
C13 C18 C19 121.7(15) . . ?
C17 C18 C19 122.3(17) . . ?
C24 C19 C20 117.4(19) . . ?
C24 C19 C18 121.1(15) . . ?
C20 C19 C18 121.5(16) . . ?
C21 C20 C19 120.7(18) . . ?
C20 C21 C22 120.1(19) . . ?
C23 C22 C21 120(2) . . ?
C24 C23 C22 119.9(18) . . ?
C23 C24 C19 121.9(16) . . ?
C23 C24 O5 119.2(15) . . ?
C19 C24 O5 118.7(17) . . ?
C28 C27 Sn1 115.6(15) . . ?
C27 C28 C29 116(2) . . ?
C30 C29 C28 113(2) . . ?
C32 C31 Sn1 115.7(13) . . ?
C31 C32 C33 114.4(18) . . ?
C34 C33 C32 110(2) . . ?
C36 C35 Sn2 124(2) . . ?
C35 C36 C37 128(3) . . ?
C38 C37 C36 117(3) . . ?
C40 C39 Sn2 130(2) . . ?
C41 C40 C39 115(4) . . ?
C40 C41 C42 109(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.840
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.141
_database_code_depnum_ccdc_archive 'CCDC 971484'
