# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

#######################################################################
#
#                 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
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_z

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H132 N8 O10 Sn4'
_chemical_formula_weight         2321.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.700(5)
_cell_length_b                   22.813(5)
_cell_length_c                   24.357(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 98.046(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5887(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2376
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7748
_exptl_absorpt_correction_T_max  0.8411
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            22074
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         23.63
_reflns_number_total             6947
_reflns_number_gt                4238
_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)+(0.0895P)²+26.3009P] 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         6947
_refine_ls_number_parameters     645
_refine_ls_number_restraints     236
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1940
_refine_ls_wR_factor_gt          0.1614
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.008
_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 -0.333(2) -0.0518(9) 0.9017(7) 0.127(7) Uani 1 1 d U . .
H1 H -0.3667 -0.0826 0.8792 0.153 Uiso 1 1 calc R . .
C2 C -0.213(2) -0.0417(8) 0.9079(8) 0.128(7) Uani 1 1 d . . .
H2 H -0.1620 -0.0645 0.8884 0.154 Uiso 1 1 calc R . .
C3 C -0.1580(17) 0.0023(7) 0.9427(7) 0.106(5) Uani 1 1 d . . .
H3 H -0.0711 0.0081 0.9471 0.127 Uiso 1 1 calc R . .
C4 C -0.2308(15) 0.0358(6) 0.9696(6) 0.076(4) Uani 1 1 d . . .
C5 C -0.3624(16) 0.0275(7) 0.9627(6) 0.099(5) Uani 1 1 d . . .
H5 H -0.4149 0.0512 0.9805 0.119 Uiso 1 1 calc R . .
C6 C -0.4103(18) -0.0183(9) 0.9276(8) 0.130(7) Uani 1 1 d U . .
H6 H -0.4966 -0.0256 0.9221 0.156 Uiso 1 1 calc R . .
C7 C -0.2211(12) 0.0884(6) 1.0578(5) 0.072(4) Uani 1 1 d . . .
C8 C -0.2781(15) 0.1402(7) 1.0706(6) 0.097(5) Uani 1 1 d . . .
H8 H -0.2893 0.1704 1.0448 0.117 Uiso 1 1 calc R . .
C9 C -0.3185(16) 0.1472(8) 1.1216(7) 0.112(6) Uani 1 1 d . . .
H9 H -0.3570 0.1818 1.1304 0.135 Uiso 1 1 calc R . .
C10 C -0.3008(17) 0.1023(10) 1.1589(7) 0.111(6) Uani 1 1 d . . .
H10 H -0.3284 0.1067 1.1932 0.133 Uiso 1 1 calc R . .
C11 C -0.2440(18) 0.0513(8) 1.1474(6) 0.110(6) Uani 1 1 d . . .
H11 H -0.2337 0.0213 1.1734 0.132 Uiso 1 1 calc R . .
C13 C -0.1105(14) 0.1384(6) 0.9304(5) 0.091(5) Uani 1 1 d . . .
H13 H -0.1624 0.1167 0.9041 0.109 Uiso 1 1 calc R . .
C14 C -0.0387(14) 0.1825(6) 0.9136(5) 0.085(5) Uani 1 1 d . . .
H14 H -0.0423 0.1898 0.8758 0.102 Uiso 1 1 calc R . .
C15 C 0.0393(12) 0.2167(5) 0.9508(5) 0.061(3) Uani 1 1 d . . .
C16 C 0.0461(12) 0.2032(5) 1.0063(5) 0.065(3) Uani 1 1 d . . .
H16 H 0.0988 0.2250 1.0323 0.078 Uiso 1 1 calc R . .
C17 C -0.1070(12) 0.1256(5) 0.9862(5) 0.069(4) Uani 1 1 d . . .
C18 C 0.1027(11) 0.2637(5) 0.9279(5) 0.061(3) Uani 1 1 d . . .
H18 H 0.0912 0.2648 0.8894 0.073 Uiso 1 1 calc R . .
C19 C 0.1756(11) 0.3062(5) 0.9522(5) 0.060(3) Uani 1 1 d . . .
C20 C 0.2144(14) 0.3118(6) 1.0109(6) 0.083(4) Uani 1 1 d . . .
C21 C 0.2271(10) 0.3502(5) 0.9185(5) 0.056(3) Uani 1 1 d . . .
C22 C 0.1900(13) 0.4914(7) 0.8541(5) 0.110(3) Uani 1 1 d DU . .
H22A H 0.1304 0.4792 0.8784 0.132 Uiso 1 1 calc R . .
H22B H 0.2006 0.5335 0.8575 0.132 Uiso 1 1 calc R . .
C23 C 0.1379(12) 0.4761(7) 0.7945(6) 0.127(3) Uani 1 1 d DU . .
H23A H 0.1941 0.4913 0.7699 0.153 Uiso 1 1 calc R . .
H23B H 0.1346 0.4338 0.7903 0.153 Uiso 1 1 calc R . .
C24 C 0.0089(13) 0.5010(6) 0.7784(7) 0.140(3) Uani 1 1 d DU . .
H24A H -0.0200 0.5170 0.8113 0.168 Uiso 1 1 calc R . .
H24B H 0.0146 0.5331 0.7528 0.168 Uiso 1 1 calc R . .
C26 C 0.4591(13) 0.6299(5) 0.9764(5) 0.079(3) Uani 1 1 d U . .
H26A H 0.4554 0.6386 1.0152 0.095 Uiso 1 1 calc R . .
H26B H 0.5001 0.6627 0.9610 0.095 Uiso 1 1 calc R . .
C27 C 0.3267(14) 0.6249(6) 0.9468(6) 0.088(3) Uani 1 1 d U . .
H27A H 0.2834 0.5934 0.9632 0.106 Uiso 1 1 calc R . .
H27B H 0.3293 0.6151 0.9082 0.106 Uiso 1 1 calc R . .
C28 C 0.2530(15) 0.6823(6) 0.9501(6) 0.100(3) Uani 1 1 d U . .
H28A H 0.2512 0.6923 0.9887 0.120 Uiso 1 1 calc R . .
H28B H 0.2959 0.7137 0.9334 0.120 Uiso 1 1 calc R . .
C29 C 0.1192(16) 0.6771(7) 0.9207(7) 0.124(4) Uani 1 1 d U . .
H29A H 0.1207 0.6679 0.8823 0.186 Uiso 1 1 calc R . .
H29B H 0.0758 0.7136 0.9235 0.186 Uiso 1 1 calc R . .
H29C H 0.0761 0.6466 0.9376 0.186 Uiso 1 1 calc R . .
C30 C 0.7563(12) 0.5233(6) 0.9682(5) 0.080(3) Uani 1 1 d U . .
H30A H 0.8057 0.5543 0.9545 0.096 Uiso 1 1 calc R . .
H30B H 0.7957 0.5130 1.0052 0.096 Uiso 1 1 calc R . .
C31 C 0.7568(13) 0.4712(6) 0.9315(6) 0.089(2) Uani 1 1 d U . .
H31A H 0.7276 0.4831 0.8936 0.106 Uiso 1 1 calc R . .
H31B H 0.6975 0.4426 0.9420 0.106 Uiso 1 1 calc R . .
C32 C 0.8856(13) 0.4422(6) 0.9335(6) 0.099(3) Uani 1 1 d U . .
H32A H 0.9183 0.4324 0.9715 0.119 Uiso 1 1 calc R . .
H32B H 0.9439 0.4693 0.9199 0.119 Uiso 1 1 calc R . .
C33 C 0.8765(16) 0.3861(7) 0.8980(7) 0.119(4) Uani 1 1 d U . .
H33A H 0.8250 0.3578 0.9134 0.178 Uiso 1 1 calc R . .
H33B H 0.9595 0.3702 0.8976 0.178 Uiso 1 1 calc R . .
H33C H 0.8394 0.3953 0.8608 0.178 Uiso 1 1 calc R . .
C38 C 0.5285(11) 0.5530(4) 0.8332(5) 0.048(3) Uani 1 1 d . . .
C39 C 0.6011(12) 0.5723(5) 0.7896(4) 0.061(3) Uani 1 1 d . . .
C40 C 0.5572(16) 0.5503(8) 0.7360(6) 0.109(6) Uani 1 1 d . . .
C41 C 0.7026(12) 0.6074(5) 0.8021(5) 0.070(4) Uani 1 1 d . . .
H41 H 0.7148 0.6208 0.8385 0.083 Uiso 1 1 calc R . .
C42 C 0.7951(12) 0.6280(6) 0.7693(5) 0.071(4) Uani 1 1 d . . .
C43 C 0.8881(13) 0.6640(6) 0.7946(5) 0.079(4) Uani 1 1 d . . .
H43 H 0.8817 0.6773 0.8302 0.095 Uiso 1 1 calc R . .
C44 C 0.9907(13) 0.6816(6) 0.7703(6) 0.078(4) Uani 1 1 d . . .
H44 H 1.0503 0.7069 0.7889 0.094 Uiso 1 1 calc R . .
C45 C 1.0039(13) 0.6615(6) 0.7187(6) 0.076(4) Uani 1 1 d . . .
C46 C 0.9111(15) 0.6264(7) 0.6907(5) 0.092(5) Uani 1 1 d . . .
H46 H 0.9185 0.6135 0.6551 0.110 Uiso 1 1 calc R . .
C47 C 0.8062(13) 0.6100(6) 0.7153(5) 0.087(5) Uani 1 1 d . . .
H47 H 0.7433 0.5871 0.6957 0.105 Uiso 1 1 calc R . .
C48 C 1.2198(14) 0.6937(5) 0.7245(5) 0.077(4) Uani 1 1 d D . .
C49 C 1.2793(15) 0.6653(7) 0.7721(6) 0.106(5) Uani 1 1 d D . .
H49 H 1.2432 0.6312 0.7837 0.127 Uiso 1 1 calc R . .
C50 C 1.3908(15) 0.6860(7) 0.8029(6) 0.110(6) Uani 1 1 d D . .
H50 H 1.4261 0.6660 0.8346 0.132 Uiso 1 1 calc R . .
C51 C 1.4496(14) 0.7366(7) 0.7866(6) 0.103(5) Uani 1 1 d D . .
H51 H 1.5236 0.7508 0.8069 0.123 Uiso 1 1 calc R . .
C52 C 1.3928(14) 0.7647(7) 0.7390(6) 0.095(5) Uani 1 1 d D . .
H52 H 1.4318 0.7973 0.7260 0.114 Uiso 1 1 calc R . .
C53 C 1.2783(14) 0.7450(5) 0.7099(6) 0.083(4) Uani 1 1 d D . .
H53 H 1.2399 0.7668 0.6800 0.100 Uiso 1 1 calc R . .
C54 C 1.1065(16) 0.6710(7) 0.6351(6) 0.088(5) Uani 1 1 d . . .
C55 C 1.0258(18) 0.7044(7) 0.6013(7) 0.107(6) Uani 1 1 d . . .
H55 H 0.9702 0.7294 0.6158 0.128 Uiso 1 1 calc R . .
C56 C 1.026(2) 0.7012(8) 0.5440(8) 0.120(6) Uani 1 1 d . . .
H56 H 0.9701 0.7239 0.5202 0.143 Uiso 1 1 calc R . .
C57 C -0.0235(12) 0.1582(5) 1.0241(5) 0.066(4) Uani 1 1 d . . .
H57 H -0.0153 0.1491 1.0617 0.080 Uiso 1 1 calc R . .
C58 C 1.109(3) 0.6647(11) 0.5232(9) 0.134(8) Uani 1 1 d . . .
H58 H 1.1089 0.6626 0.4850 0.161 Uiso 1 1 calc R . .
C59 C 1.191(2) 0.6315(10) 0.5570(10) 0.139(8) Uani 1 1 d . . .
H59 H 1.2461 0.6064 0.5425 0.166 Uiso 1 1 calc R . .
C60 C 1.1913(17) 0.6353(7) 0.6146(8) 0.116(6) Uani 1 1 d . . .
H60 H 1.2491 0.6137 0.6386 0.139 Uiso 1 1 calc R . .
C61 C -0.2022(14) 0.0444(6) 1.0972(6) 0.088(4) Uani 1 1 d . . .
H61 H -0.1608 0.0101 1.0896 0.105 Uiso 1 1 calc R . .
N1 N -0.1787(10) 0.0812(5) 1.0058(4) 0.074(3) Uani 1 1 d . . .
N2 N 0.2443(15) 0.3165(6) 1.0572(6) 0.132(6) Uani 1 1 d . . .
N3 N 1.1097(11) 0.6746(5) 0.6936(5) 0.088(4) Uani 1 1 d . . .
N4 N 0.5203(16) 0.5360(8) 0.6928(6) 0.157(7) Uani 1 1 d . . .
O1 O 0.4552(6) 0.4849(3) 0.9495(3) 0.0474(18) Uani 1 1 d . . .
O2 O 0.5605(8) 0.5766(4) 0.8809(3) 0.071(2) Uani 1 1 d . . .
O3 O 0.4528(9) 0.5123(4) 0.8252(3) 0.090(3) Uani 1 1 d . . .
O4 O 0.3014(8) 0.3912(3) 0.9412(3) 0.062(2) Uani 1 1 d . . .
O5 O 0.1962(8) 0.3516(3) 0.8665(3) 0.073(2) Uani 1 1 d . . .
Sn1 Sn 0.57070(7) 0.55440(3) 0.97186(3) 0.0498(3) Uani 1 1 d U . .
Sn2 Sn 0.36610(8) 0.44957(4) 0.87869(3) 0.0557(3) Uani 1 1 d DU . .
C25 C -0.0865(14) 0.4589(8) 0.7525(8) 0.159(5) Uani 1 1 d DU . .
H25A H -0.1139 0.4703 0.7148 0.238 Uiso 1 1 calc R . .
H25B H -0.1574 0.4587 0.7726 0.238 Uiso 1 1 calc R . .
H25C H -0.0502 0.4204 0.7532 0.238 Uiso 1 1 calc R . .
C34 C 0.4743(13) 0.3868(5) 0.8476(4) 0.097(3) Uani 1 1 d DU . .
H34A H 0.5617 0.3937 0.8629 0.117 Uiso 1 1 calc R . .
H34B H 0.4507 0.3490 0.8612 0.117 Uiso 1 1 calc R . .
C35 C 0.4672(13) 0.3827(6) 0.7858(4) 0.108(3) Uani 1 1 d DU . .
H35A H 0.3819 0.3719 0.7701 0.129 Uiso 1 1 calc R . .
H35B H 0.4845 0.4210 0.7713 0.129 Uiso 1 1 calc R . .
C36 C 0.5572(14) 0.3392(6) 0.7670(4) 0.118(3) Uani 1 1 d DU . .
H36A H 0.5328 0.3000 0.7768 0.141 Uiso 1 1 calc R . .
H36B H 0.6413 0.3467 0.7863 0.141 Uiso 1 1 calc R . .
C37 C 0.5604(17) 0.3419(8) 0.7056(5) 0.138(4) Uani 1 1 d DU . .
H37A H 0.4757 0.3412 0.6864 0.208 Uiso 1 1 calc R . .
H37B H 0.6061 0.3088 0.6944 0.208 Uiso 1 1 calc R . .
H37C H 0.6013 0.3774 0.6967 0.208 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
C1 C2 1.30(2) . ?
C1 C6 1.34(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.39(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.330(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.407(19) . ?
C4 N1 1.421(16) . ?
C5 C6 1.40(2) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C61 1.384(17) . ?
C7 C8 1.386(18) . ?
C7 N1 1.413(14) . ?
C8 C9 1.381(19) . ?
C8 H8 0.9300 . ?
C9 C10 1.36(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.36(2) . ?
C10 H10 0.9300 . ?
C11 C61 1.367(19) . ?
C11 H11 0.9300 . ?
C13 C14 1.362(16) . ?
C13 C17 1.387(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(16) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(15) . ?
C15 C18 1.422(15) . ?
C16 C57 1.375(15) . ?
C16 H16 0.9300 . ?
C17 N1 1.393(14) . ?
C17 C57 1.404(16) . ?
C18 C19 1.332(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.437(18) . ?
C19 C21 1.454(15) . ?
C20 N2 1.134(16) . ?
C21 O5 1.265(13) . ?
C21 O4 1.300(12) . ?
C22 C23 1.521(9) . ?
C22 Sn2 2.122(13) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.493(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.478(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26 C27 1.502(17) . ?
C26 Sn1 2.108(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.537(18) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.513(19) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.487(16) . ?
C30 Sn1 2.122(12) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.524(17) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.539(18) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C38 O3 1.231(12) . ?
C38 O2 1.280(12) . ?
C38 C39 1.468(14) . ?
C39 C41 1.351(16) . ?
C39 C40 1.415(19) . ?
C40 N4 1.121(17) . ?
C41 C42 1.434(15) . ?
C41 H41 0.9300 . ?
C42 C43 1.368(17) . ?
C42 C47 1.399(16) . ?
C43 C44 1.378(16) . ?
C43 H43 0.9300 . ?
C44 C45 1.363(17) . ?
C44 H44 0.9300 . ?
C45 C46 1.379(18) . ?
C45 N3 1.393(15) . ?
C46 C47 1.395(17) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 N3 1.377(16) . ?
C48 C53 1.395(9) . ?
C48 C49 1.401(9) . ?
C49 C50 1.400(10) . ?
C49 H49 0.9300 . ?
C50 C51 1.397(10) . ?
C50 H50 0.9300 . ?
C51 C52 1.390(9) . ?
C51 H51 0.9300 . ?
C52 C53 1.400(9) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C55 1.34(2) . ?
C54 C60 1.36(2) . ?
C54 N3 1.423(17) . ?
C55 C56 1.40(2) . ?
C55 H55 0.9300 . ?
C56 C58 1.37(3) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C59 1.35(3) . ?
C58 H58 0.9300 . ?
C59 C60 1.40(2) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
O1 Sn2 2.018(7) . ?
O1 Sn1 2.037(7) . ?
O1 Sn1 2.167(6) 3_667 ?
O2 Sn1 2.261(7) . ?
O3 Sn2 2.224(7) . ?
O4 Sn2 2.206(6) . ?
Sn1 O1 2.167(6) 3_667 ?
Sn2 C34 2.052(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C34 C35 1.501(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.498(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.502(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

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
C2 C1 C6 120.5(19) . . ?
C2 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C1 C2 C3 122.0(19) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C4 C3 C2 119.3(17) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.6(15) . . ?
C3 C4 N1 121.2(14) . . ?
C5 C4 N1 118.2(14) . . ?
C6 C5 C4 116.6(16) . . ?
C6 C5 H5 121.7 . . ?
C4 C5 H5 121.7 . . ?
C1 C6 C5 121.0(18) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C61 C7 C8 119.1(12) . . ?
C61 C7 N1 120.3(13) . . ?
C8 C7 N1 120.5(13) . . ?
C9 C8 C7 120.4(14) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 118.6(16) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C11 C10 C9 122.0(15) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C61 119.6(15) . . ?
C10 C11 H11 120.2 . . ?
C61 C11 H11 120.2 . . ?
C14 C13 C17 120.8(12) . . ?
C14 C13 H13 119.6 . . ?
C17 C13 H13 119.6 . . ?
C13 C14 C15 122.2(11) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 117.4(11) . . ?
C16 C15 C18 126.1(11) . . ?
C14 C15 C18 116.4(11) . . ?
C57 C16 C15 121.3(11) . . ?
C57 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C13 C17 N1 123.2(12) . . ?
C13 C17 C57 117.4(11) . . ?
N1 C17 C57 119.3(11) . . ?
C19 C18 C15 131.0(11) . . ?
C19 C18 H18 114.5 . . ?
C15 C18 H18 114.5 . . ?
C18 C19 C20 125.2(10) . . ?
C18 C19 C21 119.8(11) . . ?
C20 C19 C21 115.0(11) . . ?
N2 C20 C19 179(2) . . ?
O5 C21 O4 117.9(11) . . ?
O5 C21 C19 121.1(11) . . ?
O4 C21 C19 120.9(11) . . ?
C23 C22 Sn2 111.0(9) . . ?
C23 C22 H22A 109.4 . . ?
Sn2 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
Sn2 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 111.4(9) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 115.0(10) . . ?
C25 C24 H24A 108.5 . . ?
C23 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C23 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C27 C26 Sn1 114.5(9) . . ?
C27 C26 H26A 108.6 . . ?
Sn1 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
Sn1 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 C28 111.5(11) . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C29 C28 C27 111.6(13) . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 Sn1 112.0(9) . . ?
C31 C30 H30A 109.2 . . ?
Sn1 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
Sn1 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 C32 114.1(12) . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 C33 111.0(13) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O3 C38 O2 123.2(9) . . ?
O3 C38 C39 120.9(11) . . ?
O2 C38 C39 115.4(10) . . ?
C41 C39 C40 124.8(10) . . ?
C41 C39 C38 120.3(11) . . ?
C40 C39 C38 114.9(11) . . ?
N4 C40 C39 176(2) . . ?
C39 C41 C42 131.7(12) . . ?
C39 C41 H41 114.2 . . ?
C42 C41 H41 114.2 . . ?
C43 C42 C47 116.6(11) . . ?
C43 C42 C41 117.4(11) . . ?
C47 C42 C41 125.7(13) . . ?
C42 C43 C44 123.7(12) . . ?
C42 C43 H43 118.2 . . ?
C44 C43 H43 118.2 . . ?
C45 C44 C43 119.3(13) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 119.4(12) . . ?
C44 C45 N3 121.9(14) . . ?
C46 C45 N3 118.8(13) . . ?
C45 C46 C47 120.7(12) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C46 C47 C42 120.3(13) . . ?
C46 C47 H47 119.9 . . ?
C42 C47 H47 119.9 . . ?
N3 C48 C53 120.4(12) . . ?
N3 C48 C49 124.1(12) . . ?
C53 C48 C49 115.5(14) . . ?
C50 C49 C48 122.8(14) . . ?
C50 C49 H49 118.6 . . ?
C48 C49 H49 118.6 . . ?
C51 C50 C49 120.7(14) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C52 C51 C50 117.2(14) . . ?
C52 C51 H51 121.4 . . ?
C50 C51 H51 121.4 . . ?
C51 C52 C53 121.5(14) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C48 C53 C52 122.2(14) . . ?
C48 C53 H53 118.9 . . ?
C52 C53 H53 118.9 . . ?
C55 C54 C60 121.1(16) . . ?
C55 C54 N3 120.3(15) . . ?
C60 C54 N3 118.5(17) . . ?
C54 C55 C56 119.5(18) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C58 C56 C55 120(2) . . ?
C58 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C16 C57 C17 120.8(11) . . ?
C16 C57 H57 119.6 . . ?
C17 C57 H57 119.6 . . ?
C59 C58 C56 121(2) . . ?
C59 C58 H58 119.5 . . ?
C56 C58 H58 119.5 . . ?
C58 C59 C60 119(2) . . ?
C58 C59 H59 120.4 . . ?
C60 C59 H59 120.4 . . ?
C54 C60 C59 119.4(19) . . ?
C54 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C11 C61 C7 120.2(15) . . ?
C11 C61 H61 119.9 . . ?
C7 C61 H61 119.9 . . ?
C17 N1 C7 118.9(11) . . ?
C17 N1 C4 120.3(10) . . ?
C7 N1 C4 119.5(10) . . ?
C48 N3 C45 121.0(12) . . ?
C48 N3 C54 117.7(11) . . ?
C45 N3 C54 121.3(13) . . ?
Sn2 O1 Sn1 137.3(3) . . ?
Sn2 O1 Sn1 119.1(3) . 3_667 ?
Sn1 O1 Sn1 103.5(3) . 3_667 ?
C38 O2 Sn1 139.8(7) . . ?
C38 O3 Sn2 135.4(7) . . ?
C21 O4 Sn2 111.9(7) . . ?
O1 Sn1 C26 108.9(4) . . ?
O1 Sn1 C30 105.4(4) . . ?
C26 Sn1 C30 144.7(5) . . ?
O1 Sn1 O1 76.5(3) . 3_667 ?
C26 Sn1 O1 98.5(4) . 3_667 ?
C30 Sn1 O1 97.8(4) . 3_667 ?
O1 Sn1 O2 88.2(3) . . ?
C26 Sn1 O2 85.4(4) . . ?
C30 Sn1 O2 87.2(4) . . ?
O1 Sn1 O2 164.6(3) 3_667 . ?
O1 Sn2 C34 111.8(4) . . ?
O1 Sn2 C22 110.9(4) . . ?
C34 Sn2 C22 137.2(5) . . ?
O1 Sn2 O4 78.9(3) . . ?
C34 Sn2 O4 94.7(4) . . ?
C22 Sn2 O4 96.5(5) . . ?
O1 Sn2 O3 93.3(3) . . ?
C34 Sn2 O3 86.0(5) . . ?
C22 Sn2 O3 88.4(5) . . ?
O4 Sn2 O3 171.9(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C35 C34 Sn2 117.5(7) . . ?
C35 C34 H34A 107.9 . . ?
Sn2 C34 H34A 107.9 . . ?
C35 C34 H34B 107.9 . . ?
Sn2 C34 H34B 107.9 . . ?
H34A C34 H34B 107.2 . . ?
C36 C35 C34 113.8(7) . . ?
C36 C35 H35A 108.8 . . ?
C34 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 C37 112.4(7) . . ?
C35 C36 H36A 109.1 . . ?
C37 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
C6 C1 C2 C3 2(3) . . . . ?
C1 C2 C3 C4 -1(3) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C2 C3 C4 N1 179.9(14) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
N1 C4 C5 C6 -178.8(14) . . . . ?
C2 C1 C6 C5 -1(3) . . . . ?
C4 C5 C6 C1 -1(3) . . . . ?
C61 C7 C8 C9 -2(2) . . . . ?
N1 C7 C8 C9 -179.5(14) . . . . ?
C7 C8 C9 C10 0(3) . . . . ?
C8 C9 C10 C11 0(3) . . . . ?
C9 C10 C11 C61 0(3) . . . . ?
C17 C13 C14 C15 -1(2) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C13 C14 C15 C18 -176.0(13) . . . . ?
C14 C15 C16 C57 -1.0(19) . . . . ?
C18 C15 C16 C57 177.2(12) . . . . ?
C14 C13 C17 N1 179.8(13) . . . . ?
C14 C13 C17 C57 -2(2) . . . . ?
C16 C15 C18 C19 -4(2) . . . . ?
C14 C15 C18 C19 174.6(13) . . . . ?
C15 C18 C19 C20 4(2) . . . . ?
C15 C18 C19 C21 -178.6(12) . . . . ?
C18 C19 C20 N2 -99(100) . . . . ?
C21 C19 C20 N2 84(100) . . . . ?
C18 C19 C21 O5 5.5(18) . . . . ?
C20 C19 C21 O5 -177.1(12) . . . . ?
C18 C19 C21 O4 -178.1(11) . . . . ?
C20 C19 C21 O4 -0.8(17) . . . . ?
Sn2 C22 C23 C24 175.0(11) . . . . ?
C22 C23 C24 C25 -130.0(17) . . . . ?
Sn1 C26 C27 C28 -177.8(9) . . . . ?
C26 C27 C28 C29 -179.4(13) . . . . ?
Sn1 C30 C31 C32 -172.1(10) . . . . ?
C30 C31 C32 C33 175.7(12) . . . . ?
O3 C38 C39 C41 -165.3(12) . . . . ?
O2 C38 C39 C41 6.9(17) . . . . ?
O3 C38 C39 C40 13.6(18) . . . . ?
O2 C38 C39 C40 -174.2(13) . . . . ?
C41 C39 C40 N4 -72(25) . . . . ?
C38 C39 C40 N4 109(25) . . . . ?
C40 C39 C41 C42 -5(2) . . . . ?
C38 C39 C41 C42 173.6(13) . . . . ?
C39 C41 C42 C43 179.8(14) . . . . ?
C39 C41 C42 C47 -7(2) . . . . ?
C47 C42 C43 C44 -2(2) . . . . ?
C41 C42 C43 C44 172.4(12) . . . . ?
C42 C43 C44 C45 -2(2) . . . . ?
C43 C44 C45 C46 3(2) . . . . ?
C43 C44 C45 N3 -175.6(13) . . . . ?
C44 C45 C46 C47 -2(2) . . . . ?
N3 C45 C46 C47 177.2(13) . . . . ?
C45 C46 C47 C42 -1(2) . . . . ?
C43 C42 C47 C46 3(2) . . . . ?
C41 C42 C47 C46 -170.4(14) . . . . ?
N3 C48 C49 C50 -179.4(14) . . . . ?
C53 C48 C49 C50 -1(2) . . . . ?
C48 C49 C50 C51 -1(2) . . . . ?
C49 C50 C51 C52 0(2) . . . . ?
C50 C51 C52 C53 3(2) . . . . ?
N3 C48 C53 C52 -177.5(13) . . . . ?
C49 C48 C53 C52 3.8(19) . . . . ?
C51 C52 C53 C48 -5(2) . . . . ?
C60 C54 C55 C56 2(3) . . . . ?
N3 C54 C55 C56 178.5(14) . . . . ?
C54 C55 C56 C58 -1(3) . . . . ?
C15 C16 C57 C17 -2.1(19) . . . . ?
C13 C17 C57 C16 3.7(19) . . . . ?
N1 C17 C57 C16 -178.3(11) . . . . ?
C55 C56 C58 C59 0(3) . . . . ?
C56 C58 C59 C60 -1(3) . . . . ?
C55 C54 C60 C59 -3(3) . . . . ?
N3 C54 C60 C59 -179.4(15) . . . . ?
C58 C59 C60 C54 2(3) . . . . ?
C10 C11 C61 C7 -2(3) . . . . ?
C8 C7 C61 C11 3(2) . . . . ?
N1 C7 C61 C11 -179.5(14) . . . . ?
C13 C17 N1 C7 -148.1(14) . . . . ?
C57 C17 N1 C7 34.1(18) . . . . ?
C13 C17 N1 C4 19(2) . . . . ?
C57 C17 N1 C4 -159.3(13) . . . . ?
C61 C7 N1 C17 -130.0(14) . . . . ?
C8 C7 N1 C17 47.8(19) . . . . ?
C61 C7 N1 C4 63.2(18) . . . . ?
C8 C7 N1 C4 -119.0(15) . . . . ?
C3 C4 N1 C17 57.1(19) . . . . ?
C5 C4 N1 C17 -122.4(14) . . . . ?
C3 C4 N1 C7 -136.2(15) . . . . ?
C5 C4 N1 C7 44.2(19) . . . . ?
C53 C48 N3 C45 -127.7(14) . . . . ?
C49 C48 N3 C45 51(2) . . . . ?
C53 C48 N3 C54 50.0(19) . . . . ?
C49 C48 N3 C54 -131.5(15) . . . . ?
C44 C45 N3 C48 19(2) . . . . ?
C46 C45 N3 C48 -160.3(13) . . . . ?
C44 C45 N3 C54 -158.9(15) . . . . ?
C46 C45 N3 C54 22(2) . . . . ?
C55 C54 N3 C48 -117.2(16) . . . . ?
C60 C54 N3 C48 59.5(18) . . . . ?
C55 C54 N3 C45 60(2) . . . . ?
C60 C54 N3 C45 -122.9(16) . . . . ?
O3 C38 O2 Sn1 25(2) . . . . ?
C39 C38 O2 Sn1 -147.4(9) . . . . ?
O2 C38 O3 Sn2 -13.9(19) . . . . ?
C39 C38 O3 Sn2 157.6(9) . . . . ?
O5 C21 O4 Sn2 -4.7(13) . . . . ?
C19 C21 O4 Sn2 178.8(8) . . . . ?
Sn2 O1 Sn1 C26 83.8(6) . . . . ?
Sn1 O1 Sn1 C26 -94.5(4) 3_667 . . . ?
Sn2 O1 Sn1 C30 -87.2(6) . . . . ?
Sn1 O1 Sn1 C30 94.5(4) 3_667 . . . ?
Sn2 O1 Sn1 O1 178.3(7) . . . 3_667 ?
Sn1 O1 Sn1 O1 0.0 3_667 . . 3_667 ?
Sn2 O1 Sn1 O2 -0.7(5) . . . . ?
Sn1 O1 Sn1 O2 -179.0(3) 3_667 . . . ?
C27 C26 Sn1 O1 -18.1(11) . . . . ?
C27 C26 Sn1 C30 146.8(10) . . . . ?
C27 C26 Sn1 O1 -96.6(10) . . . 3_667 ?
C27 C26 Sn1 O2 68.4(10) . . . . ?
C31 C30 Sn1 O1 22.1(10) . . . . ?
C31 C30 Sn1 C26 -143.1(10) . . . . ?
C31 C30 Sn1 O1 100.1(10) . . . 3_667 ?
C31 C30 Sn1 O2 -65.2(10) . . . . ?
C38 O2 Sn1 O1 -16.2(12) . . . . ?
C38 O2 Sn1 C26 -125.3(13) . . . . ?
C38 O2 Sn1 C30 89.3(13) . . . . ?
C38 O2 Sn1 O1 -20(2) . . . 3_667 ?
Sn1 O1 Sn2 C34 91.5(6) . . . . ?
Sn1 O1 Sn2 C34 -90.4(5) 3_667 . . . ?
Sn1 O1 Sn2 C22 -85.0(7) . . . . ?
Sn1 O1 Sn2 C22 93.1(6) 3_667 . . . ?
Sn1 O1 Sn2 O4 -177.9(6) . . . . ?
Sn1 O1 Sn2 O4 0.3(3) 3_667 . . . ?
Sn1 O1 Sn2 O3 4.5(6) . . . . ?
Sn1 O1 Sn2 O3 -177.4(4) 3_667 . . . ?
C23 C22 Sn2 O1 165.9(10) . . . . ?
C23 C22 Sn2 C34 -9.4(17) . . . . ?
C23 C22 Sn2 O4 -113.6(11) . . . . ?
C23 C22 Sn2 O3 72.9(12) . . . . ?
C21 O4 Sn2 O1 -179.2(8) . . . . ?
C21 O4 Sn2 C34 -67.9(8) . . . . ?
C21 O4 Sn2 C22 70.7(8) . . . . ?
C21 O4 Sn2 O3 -162(2) . . . . ?
C38 O3 Sn2 O1 1.3(12) . . . . ?
C38 O3 Sn2 C34 -110.3(13) . . . . ?
C38 O3 Sn2 C22 112.1(12) . . . . ?
C38 O3 Sn2 O4 -15(3) . . . . ?
O1 Sn2 C34 C35 -143.6(11) . . . . ?
C22 Sn2 C34 C35 31.6(17) . . . . ?
O4 Sn2 C34 C35 136.5(12) . . . . ?
O3 Sn2 C34 C35 -51.7(12) . . . . ?
Sn2 C34 C35 C36 175.1(11) . . . . ?
C34 C35 C36 C37 -172.3(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.784
_diffrn_reflns_theta_full        23.63
_diffrn_measured_fraction_theta_full 0.784
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.145
_database_code_depnum_ccdc_archive 'CCDC 1015658'
#######################################################################
#
#                 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_z2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H37 N3 O3 Sn'
_chemical_formula_weight         762.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   Pca2(1)

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

_cell_length_a                   11.388(5)
_cell_length_b                   18.873(5)
_cell_length_c                   17.688(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3802(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8144
_exptl_absorpt_correction_T_max  0.8704
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            25977
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.08
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6362
_reflns_number_gt                5479
_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)+(0.0790P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_number_reflns         6362
_refine_ls_number_parameters     453
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.119
_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
Sn1 Sn 0.214888(18) -0.658188(13) -1.54072(3) 0.05760(9) Uani 1 1 d . . .
O1 O 0.1428(3) -0.7124(2) -1.3749(2) 0.0855(10) Uani 1 1 d . . .
O3 O 0.3828(3) -0.6091(2) -1.6083(2) 0.0835(10) Uani 1 1 d . . .
C18 C -0.3577(3) -0.8546(2) -1.2778(3) 0.0571(10) Uani 1 1 d . . .
H18 H -0.4196 -0.8753 -1.3040 0.069 Uiso 1 1 calc R . .
C20 C -0.0583(3) -0.7418(2) -1.3903(2) 0.0580(10) Uani 1 1 d . . .
N1 N -0.4549(3) -0.8842(2) -1.16050(19) 0.0628(9) Uani 1 1 d . . .
C13 C -0.3611(4) -0.8542(2) -1.1992(2) 0.0564(10) Uani 1 1 d . . .
O2 O 0.0596(2) -0.69564(18) -1.48720(17) 0.0683(8) Uani 1 1 d . . .
C15 C -0.1740(4) -0.7937(3) -1.2012(3) 0.0670(11) Uani 1 1 d . . .
H15 H -0.1110 -0.7744 -1.1749 0.080 Uiso 1 1 calc R . .
C2 C -0.4501(4) -0.9026(2) -1.0818(2) 0.0623(11) Uani 1 1 d . . .
C7 C -0.5609(4) -0.8997(2) -1.1991(2) 0.0609(10) Uani 1 1 d . . .
C16 C -0.1715(4) -0.7930(3) -1.2803(2) 0.0601(10) Uani 1 1 d . . .
C19 C -0.0714(3) -0.7621(2) -1.3185(3) 0.0615(10) Uani 1 1 d . . .
H19 H -0.0057 -0.7553 -1.2881 0.074 Uiso 1 1 calc R . .
C30 C 0.1253(4) -0.65621(19) -1.6477(3) 0.0555(10) Uani 1 1 d . . .
C14 C -0.2671(4) -0.8220(3) -1.1605(3) 0.0657(12) Uani 1 1 d . . .
H14 H -0.2673 -0.8197 -1.1080 0.079 Uiso 1 1 calc R . .
C1 C -0.5415(4) -0.8850(2) -1.0351(3) 0.0739(11) Uani 1 1 d . . .
H1 H -0.6043 -0.8588 -1.0538 0.089 Uiso 1 1 calc R . .
C23 C 0.3253(3) -0.7491(2) -1.5291(3) 0.0607(11) Uani 1 1 d . . .
C17 C -0.2667(4) -0.8258(3) -1.3181(3) 0.0595(11) Uani 1 1 d . . .
H17 H -0.2674 -0.8278 -1.3707 0.071 Uiso 1 1 calc R . .
C25 C 0.4180(6) -0.8486(3) -1.5913(5) 0.101(2) Uani 1 1 d . . .
H25 H 0.4298 -0.8747 -1.6352 0.122 Uiso 1 1 calc R . .
C21 C -0.1485(4) -0.7425(3) -1.4447(3) 0.0717(12) Uani 1 1 d . . .
C22 C 0.0605(4) -0.7147(3) -1.4171(3) 0.0663(12) Uani 1 1 d . . .
C32 C 0.1280(5) -0.6487(3) -1.7836(3) 0.0838(16) Uani 1 1 d . . .
H32 H 0.1700 -0.6424 -1.8282 0.101 Uiso 1 1 calc R . .
C31 C 0.1842(5) -0.6444(3) -1.7158(3) 0.0731(13) Uani 1 1 d . . .
H31 H 0.2637 -0.6333 -1.7149 0.088 Uiso 1 1 calc R . .
C3 C -0.3541(5) -0.9407(3) -1.0526(3) 0.0826(14) Uani 1 1 d . . .
H3 H -0.2914 -0.9531 -1.0836 0.099 Uiso 1 1 calc R . .
C6 C -0.5409(6) -0.9058(4) -0.9615(3) 0.0932(18) Uani 1 1 d . . .
H6 H -0.6055 -0.8957 -0.9312 0.112 Uiso 1 1 calc R . .
C34 C -0.0507(4) -0.6744(3) -1.7204(3) 0.0755(13) Uani 1 1 d . . .
H34 H -0.1306 -0.6845 -1.7221 0.091 Uiso 1 1 calc R . .
C9 C -0.7257(5) -0.8659(5) -1.2747(4) 0.100(2) Uani 1 1 d . . .
H9 H -0.7680 -0.8309 -1.2998 0.120 Uiso 1 1 calc R . .
C29 C 0.0064(4) -0.6718(3) -1.6525(3) 0.0673(12) Uani 1 1 d . . .
H29 H -0.0355 -0.6806 -1.6084 0.081 Uiso 1 1 calc R . .
C8 C -0.6241(4) -0.8477(2) -1.2355(3) 0.0678(12) Uani 1 1 d . . .
H8 H -0.5991 -0.8008 -1.2339 0.081 Uiso 1 1 calc R . .
C26 C 0.4691(6) -0.8672(4) -1.5265(5) 0.112(2) Uani 1 1 d . . .
H26 H 0.5184 -0.9065 -1.5248 0.135 Uiso 1 1 calc R . .
C24 C 0.3462(5) -0.7886(3) -1.5911(4) 0.0848(15) Uani 1 1 d . . .
H24 H 0.3108 -0.7753 -1.6363 0.102 Uiso 1 1 calc R . .
N3 N 0.5642(4) -0.5854(3) -1.6444(4) 0.1198(15) Uani 1 1 d U . .
C41 C 0.4885(5) -0.6186(3) -1.6024(5) 0.1060(17) Uani 1 1 d U . .
H41 H 0.5158 -0.6507 -1.5667 0.127 Uiso 1 1 calc R . .
C12 C -0.5972(7) -0.9695(3) -1.2012(3) 0.0965(18) Uani 1 1 d . . .
H12 H -0.5533 -1.0045 -1.1773 0.116 Uiso 1 1 calc R . .
C11 C -0.6974(7) -0.9865(4) -1.2386(4) 0.124(3) Uani 1 1 d . . .
H11 H -0.7228 -1.0334 -1.2392 0.148 Uiso 1 1 calc R . .
C5 C -0.4502(6) -0.9401(4) -0.9319(3) 0.104(2) Uani 1 1 d . . .
H5 H -0.4500 -0.9516 -0.8808 0.125 Uiso 1 1 calc R . .
C10 C -0.7641(7) -0.9340(5) -1.2767(4) 0.119(3) Uani 1 1 d . . .
H10 H -0.8325 -0.9460 -1.3025 0.143 Uiso 1 1 calc R . .
C43 C 0.6953(7) -0.5909(6) -1.6246(9) 0.171(3) Uani 1 1 d U . .
H43A H 0.7390 -0.6038 -1.6689 0.257 Uiso 1 1 calc R . .
H43B H 0.7062 -0.6262 -1.5862 0.257 Uiso 1 1 calc R . .
H43C H 0.7227 -0.5459 -1.6062 0.257 Uiso 1 1 calc R . .
C4 C -0.3545(6) -0.9591(4) -0.9777(4) 0.0994(18) Uani 1 1 d . . .
H4 H -0.2917 -0.9841 -0.9573 0.119 Uiso 1 1 calc R . .
C28 C 0.3732(7) -0.7714(5) -1.4626(4) 0.128(3) Uani 1 1 d . . .
H28 H 0.3556 -0.7485 -1.4174 0.154 Uiso 1 1 calc R . .
C33 C 0.0104(5) -0.6622(3) -1.7865(3) 0.0798(14) Uani 1 1 d . . .
H33 H -0.0284 -0.6630 -1.8327 0.096 Uiso 1 1 calc R . .
C42 C 0.5253(7) -0.5384(5) -1.6975(6) 0.155(3) Uani 1 1 d U . .
H42A H 0.4918 -0.4979 -1.6729 0.232 Uiso 1 1 calc R . .
H42B H 0.4669 -0.5607 -1.7286 0.232 Uiso 1 1 calc R . .
H42C H 0.5900 -0.5236 -1.7286 0.232 Uiso 1 1 calc R . .
N2 N -0.2248(4) -0.7402(4) -1.4893(3) 0.109(2) Uani 1 1 d . . .
C27 C 0.4491(10) -0.8292(6) -1.4641(6) 0.164(4) Uani 1 1 d . . .
H27 H 0.4876 -0.8419 -1.4197 0.197 Uiso 1 1 calc R . .
C35 C 0.2254(5) -0.5618(3) -1.4765(4) 0.0896(14) Uani 1 1 d DU . .
C36 C 0.3228(8) -0.5297(4) -1.4562(5) 0.1253(18) Uani 1 1 d DU . .
C38 C 0.2246(7) -0.4379(5) -1.3932(7) 0.147(4) Uani 1 1 d DU . .
C40 C 0.1275(7) -0.5399(4) -1.4395(5) 0.1266(17) Uani 1 1 d DU . .
C39 C 0.1240(9) -0.4776(4) -1.3977(6) 0.142(2) Uani 1 1 d DU . .
C37 C 0.3201(9) -0.4675(5) -1.4153(6) 0.139(2) Uani 1 1 d DU . .


_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 O2 2.126(3) . ?
Sn1 C23 2.136(4) . ?
Sn1 C35 2.149(6) . ?
Sn1 C30 2.150(5) . ?
Sn1 O3 2.437(3) . ?
O1 C22 1.199(6) . ?
O3 C41 1.222(6) . ?
C18 C17 1.371(6) . ?
C18 C13 1.391(6) . ?
C18 H18 0.9300 . ?
C20 C19 1.336(6) . ?
C20 C21 1.408(6) . ?
C20 C22 1.521(6) . ?
N1 C13 1.389(5) . ?
N1 C7 1.418(6) . ?
N1 C2 1.435(6) . ?
C13 C14 1.408(7) . ?
O2 C22 1.292(6) . ?
C15 C14 1.388(7) . ?
C15 C16 1.398(7) . ?
C15 H15 0.9300 . ?
C2 C1 1.370(7) . ?
C2 C3 1.407(7) . ?
C7 C8 1.376(7) . ?
C7 C12 1.381(7) . ?
C16 C17 1.416(7) . ?
C16 C19 1.448(6) . ?
C19 H19 0.9300 . ?
C30 C29 1.388(6) . ?
C30 C31 1.398(7) . ?
C14 H14 0.9300 . ?
C1 C6 1.360(8) . ?
C1 H1 0.9300 . ?
C23 C24 1.348(7) . ?
C23 C28 1.363(8) . ?
C17 H17 0.9300 . ?
C25 C26 1.331(11) . ?
C25 C24 1.396(9) . ?
C25 H25 0.9300 . ?
C21 N2 1.174(7) . ?
C32 C31 1.361(9) . ?
C32 C33 1.364(8) . ?
C32 H32 0.9300 . ?
C31 H31 0.9300 . ?
C3 C4 1.369(9) . ?
C3 H3 0.9300 . ?
C6 C5 1.327(9) . ?
C6 H6 0.9300 . ?
C34 C29 1.367(8) . ?
C34 C33 1.380(8) . ?
C34 H34 0.9300 . ?
C9 C10 1.360(12) . ?
C9 C8 1.392(8) . ?
C9 H9 0.9300 . ?
C29 H29 0.9300 . ?
C8 H8 0.9300 . ?
C26 C27 1.337(14) . ?
C26 H26 0.9300 . ?
C24 H24 0.9300 . ?
N3 C41 1.299(8) . ?
N3 C42 1.366(12) . ?
N3 C43 1.537(11) . ?
C41 H41 0.9300 . ?
C12 C11 1.358(10) . ?
C12 H12 0.9300 . ?
C11 C10 1.419(12) . ?
C11 H11 0.9300 . ?
C5 C4 1.404(10) . ?
C5 H5 0.9300 . ?
C10 H10 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C4 H4 0.9300 . ?
C28 C27 1.393(12) . ?
C28 H28 0.9300 . ?
C33 H33 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C27 H27 0.9300 . ?
C35 C36 1.315(10) . ?
C35 C40 1.357(9) . ?
C36 C37 1.378(10) . ?
C38 C37 1.284(11) . ?
C38 C39 1.370(11) . ?
C40 C39 1.389(10) . ?

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
O2 Sn1 C23 100.34(14) . . ?
O2 Sn1 C35 95.29(19) . . ?
C23 Sn1 C35 126.6(2) . . ?
O2 Sn1 C30 90.16(14) . . ?
C23 Sn1 C30 112.20(17) . . ?
C35 Sn1 C30 118.5(2) . . ?
O2 Sn1 O3 175.38(13) . . ?
C23 Sn1 O3 83.72(14) . . ?
C35 Sn1 O3 83.91(19) . . ?
C30 Sn1 O3 86.24(15) . . ?
C41 O3 Sn1 132.5(4) . . ?
C17 C18 C13 122.6(4) . . ?
C17 C18 H18 118.7 . . ?
C13 C18 H18 118.7 . . ?
C19 C20 C21 124.5(4) . . ?
C19 C20 C22 119.5(4) . . ?
C21 C20 C22 116.1(4) . . ?
C13 N1 C7 120.1(3) . . ?
C13 N1 C2 123.1(4) . . ?
C7 N1 C2 116.7(3) . . ?
N1 C13 C18 120.8(4) . . ?
N1 C13 C14 121.4(4) . . ?
C18 C13 C14 117.8(4) . . ?
C22 O2 Sn1 120.9(3) . . ?
C14 C15 C16 122.5(4) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C1 C2 C3 119.5(5) . . ?
C1 C2 N1 119.8(4) . . ?
C3 C2 N1 120.7(4) . . ?
C8 C7 C12 120.8(5) . . ?
C8 C7 N1 121.5(4) . . ?
C12 C7 N1 117.7(5) . . ?
C15 C16 C17 117.0(4) . . ?
C15 C16 C19 119.1(4) . . ?
C17 C16 C19 123.9(4) . . ?
C20 C19 C16 130.4(4) . . ?
C20 C19 H19 114.8 . . ?
C16 C19 H19 114.8 . . ?
C29 C30 C31 116.7(5) . . ?
C29 C30 Sn1 120.9(3) . . ?
C31 C30 Sn1 122.3(4) . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C6 C1 C2 120.3(5) . . ?
C6 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C24 C23 C28 117.4(5) . . ?
C24 C23 Sn1 118.1(4) . . ?
C28 C23 Sn1 124.5(4) . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C26 C25 C24 117.9(8) . . ?
C26 C25 H25 121.0 . . ?
C24 C25 H25 121.0 . . ?
N2 C21 C20 177.2(6) . . ?
O1 C22 O2 126.4(4) . . ?
O1 C22 C20 120.9(4) . . ?
O2 C22 C20 112.7(4) . . ?
C31 C32 C33 120.4(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C31 C30 121.6(5) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C6 C1 121.5(5) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C29 C34 C33 119.9(5) . . ?
C29 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C10 C9 C8 120.9(7) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C34 C29 C30 121.7(5) . . ?
C34 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C7 C8 C9 119.5(5) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C25 C26 C27 119.7(7) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C23 C24 C25 123.6(6) . . ?
C23 C24 H24 118.2 . . ?
C25 C24 H24 118.2 . . ?
C41 N3 C42 119.4(6) . . ?
C41 N3 C43 118.8(8) . . ?
C42 N3 C43 121.1(7) . . ?
O3 C41 N3 122.4(7) . . ?
O3 C41 H41 118.8 . . ?
N3 C41 H41 118.8 . . ?
C11 C12 C7 119.3(6) . . ?
C11 C12 H12 120.3 . . ?
C7 C12 H12 120.3 . . ?
C12 C11 C10 121.1(6) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C6 C5 C4 120.0(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C9 C10 C11 118.4(6) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
N3 C43 H43A 109.5 . . ?
N3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C3 C4 C5 119.8(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C23 C28 C27 118.3(7) . . ?
C23 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C32 C33 C34 119.6(5) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
N3 C42 H42A 109.5 . . ?
N3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C26 C27 C28 122.8(8) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
C36 C35 C40 114.9(7) . . ?
C36 C35 Sn1 125.6(5) . . ?
C40 C35 Sn1 117.8(5) . . ?
C35 C36 C37 121.1(9) . . ?
C37 C38 C39 116.9(9) . . ?
C35 C40 C39 122.5(8) . . ?
C38 C39 C40 118.0(8) . . ?
C38 C37 C36 123.3(10) . . ?

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
O2 Sn1 O3 C41 177.9(15) . . . . ?
C23 Sn1 O3 C41 -30.4(6) . . . . ?
C35 Sn1 O3 C41 97.5(6) . . . . ?
C30 Sn1 O3 C41 -143.3(6) . . . . ?
C7 N1 C13 C18 -15.6(6) . . . . ?
C2 N1 C13 C18 162.7(4) . . . . ?
C7 N1 C13 C14 163.8(4) . . . . ?
C2 N1 C13 C14 -17.9(6) . . . . ?
C17 C18 C13 N1 -179.9(4) . . . . ?
C17 C18 C13 C14 0.7(7) . . . . ?
C23 Sn1 O2 C22 60.7(4) . . . . ?
C35 Sn1 O2 C22 -68.0(4) . . . . ?
C30 Sn1 O2 C22 173.3(3) . . . . ?
O3 Sn1 O2 C22 -147.9(15) . . . . ?
C13 N1 C2 C1 134.8(4) . . . . ?
C7 N1 C2 C1 -46.9(6) . . . . ?
C13 N1 C2 C3 -47.4(6) . . . . ?
C7 N1 C2 C3 131.0(5) . . . . ?
C13 N1 C7 C8 -58.9(6) . . . . ?
C2 N1 C7 C8 122.6(5) . . . . ?
C13 N1 C7 C12 119.0(5) . . . . ?
C2 N1 C7 C12 -59.4(6) . . . . ?
C14 C15 C16 C17 -2.8(7) . . . . ?
C14 C15 C16 C19 179.7(5) . . . . ?
C21 C20 C19 C16 4.7(8) . . . . ?
C22 C20 C19 C16 -176.2(4) . . . . ?
C15 C16 C19 C20 -164.3(5) . . . . ?
C17 C16 C19 C20 18.3(8) . . . . ?
O2 Sn1 C30 C29 4.5(4) . . . . ?
C23 Sn1 C30 C29 105.8(4) . . . . ?
C35 Sn1 C30 C29 -91.6(4) . . . . ?
O3 Sn1 C30 C29 -172.6(4) . . . . ?
O2 Sn1 C30 C31 -170.8(4) . . . . ?
C23 Sn1 C30 C31 -69.6(4) . . . . ?
C35 Sn1 C30 C31 93.0(4) . . . . ?
O3 Sn1 C30 C31 12.1(4) . . . . ?
C16 C15 C14 C13 2.7(8) . . . . ?
N1 C13 C14 C15 179.0(4) . . . . ?
C18 C13 C14 C15 -1.6(7) . . . . ?
C3 C2 C1 C6 -1.7(7) . . . . ?
N1 C2 C1 C6 176.2(5) . . . . ?
O2 Sn1 C23 C24 106.1(4) . . . . ?
C35 Sn1 C23 C24 -149.3(4) . . . . ?
C30 Sn1 C23 C24 11.6(4) . . . . ?
O3 Sn1 C23 C24 -71.7(4) . . . . ?
O2 Sn1 C23 C28 -71.6(6) . . . . ?
C35 Sn1 C23 C28 33.0(6) . . . . ?
C30 Sn1 C23 C28 -166.1(5) . . . . ?
O3 Sn1 C23 C28 110.6(6) . . . . ?
C13 C18 C17 C16 -0.8(7) . . . . ?
C15 C16 C17 C18 1.8(7) . . . . ?
C19 C16 C17 C18 179.2(4) . . . . ?
C19 C20 C21 N2 92(10) . . . . ?
C22 C20 C21 N2 -87(10) . . . . ?
Sn1 O2 C22 O1 1.9(7) . . . . ?
Sn1 O2 C22 C20 -178.3(3) . . . . ?
C19 C20 C22 O1 1.1(7) . . . . ?
C21 C20 C22 O1 -179.7(5) . . . . ?
C19 C20 C22 O2 -178.7(4) . . . . ?
C21 C20 C22 O2 0.5(6) . . . . ?
C33 C32 C31 C30 2.6(8) . . . . ?
C29 C30 C31 C32 -0.7(7) . . . . ?
Sn1 C30 C31 C32 174.8(4) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
N1 C2 C3 C4 -178.0(5) . . . . ?
C2 C1 C6 C5 3.5(9) . . . . ?
C33 C34 C29 C30 0.6(7) . . . . ?
C31 C30 C29 C34 -0.9(7) . . . . ?
Sn1 C30 C29 C34 -176.5(4) . . . . ?
C12 C7 C8 C9 0.1(8) . . . . ?
N1 C7 C8 C9 178.0(5) . . . . ?
C10 C9 C8 C7 0.8(10) . . . . ?
C24 C25 C26 C27 0.9(13) . . . . ?
C28 C23 C24 C25 -3.1(9) . . . . ?
Sn1 C23 C24 C25 179.0(5) . . . . ?
C26 C25 C24 C23 -0.5(10) . . . . ?
Sn1 O3 C41 N3 -178.9(5) . . . . ?
C42 N3 C41 O3 -0.5(12) . . . . ?
C43 N3 C41 O3 169.8(8) . . . . ?
C8 C7 C12 C11 -1.1(8) . . . . ?
N1 C7 C12 C11 -179.1(6) . . . . ?
C7 C12 C11 C10 1.3(10) . . . . ?
C1 C6 C5 C4 -3.3(10) . . . . ?
C8 C9 C10 C11 -0.7(11) . . . . ?
C12 C11 C10 C9 -0.4(12) . . . . ?
C2 C3 C4 C5 0.3(9) . . . . ?
C6 C5 C4 C3 1.4(10) . . . . ?
C24 C23 C28 C27 6.0(11) . . . . ?
Sn1 C23 C28 C27 -176.3(7) . . . . ?
C31 C32 C33 C34 -2.8(8) . . . . ?
C29 C34 C33 C32 1.2(8) . . . . ?
C25 C26 C27 C28 2.2(17) . . . . ?
C23 C28 C27 C26 -5.8(17) . . . . ?
O2 Sn1 C35 C36 147.1(7) . . . . ?
C23 Sn1 C35 C36 40.1(8) . . . . ?
C30 Sn1 C35 C36 -119.8(7) . . . . ?
O3 Sn1 C35 C36 -37.4(7) . . . . ?
O2 Sn1 C35 C40 -17.5(7) . . . . ?
C23 Sn1 C35 C40 -124.6(6) . . . . ?
C30 Sn1 C35 C40 75.5(7) . . . . ?
O3 Sn1 C35 C40 157.9(7) . . . . ?
C40 C35 C36 C37 -15.4(13) . . . . ?
Sn1 C35 C36 C37 179.5(7) . . . . ?
C36 C35 C40 C39 15.2(14) . . . . ?
Sn1 C35 C40 C39 -178.5(8) . . . . ?
C37 C38 C39 C40 -13.1(17) . . . . ?
C35 C40 C39 C38 -1.2(16) . . . . ?
C39 C38 C37 C36 13.3(18) . . . . ?
C35 C36 C37 C38 1.4(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.065
_database_code_depnum_ccdc_archive 'CCDC 871125'
#######################################################################
#
#                 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_Z3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C136 H168 N8 O8 Sn4'
_chemical_formula_weight         2517.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   P2(1)/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                   18.952(3)
_cell_length_b                   32.449(5)
_cell_length_c                   22.172(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.486(2)
_cell_angle_gamma                90.00
_cell_volume                     13407(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5216
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8905
_exptl_absorpt_correction_T_max  0.9110
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_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            99265
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.09
_diffrn_reflns_theta_max         25.50
_reflns_number_total             24913
_reflns_number_gt                14207
_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)+(0.1257P)²+0.0000P] 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         24913
_refine_ls_number_parameters     1305
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.2096
_refine_ls_wR_factor_gt          0.1838
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      13.251
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.003

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 -0.1754(2) 0.27349(10) 0.57407(18) 0.0943(12) Uani 1 1 d . . .
Sn2 Sn -0.1795(2) 1.11326(11) 0.33616(15) 0.0908(12) Uani 1 1 d . . .
Sn3 Sn -0.3071(2) 0.73209(10) 0.83287(16) 0.0980(12) Uani 1 1 d D . .
Sn4 Sn -0.2879(2) 0.62088(10) 0.58521(14) 0.0875(11) Uani 1 1 d . . .
N1 N -0.093(2) -0.0586(10) 0.6158(17) 0.085(12) Uani 1 1 d . . .
N2 N -0.143(3) 0.1293(14) 0.462(2) 0.14(2) Uani 1 1 d . . .
N3 N -0.211(2) 1.1393(13) 0.0973(19) 0.107(15) Uani 1 1 d . . .
N4 N -0.422(2) 1.0170(12) -0.1330(14) 0.082(12) Uani 1 1 d . . .
N5 N -0.258(3) 0.8653(12) 0.968(2) 0.121(16) Uani 1 1 d . . .
N6 N -0.155(2) 1.0591(10) 0.8795(18) 0.084(12) Uani 1 1 d . . .
N7 N -0.339(3) 0.6527(13) 0.807(2) 0.15(2) Uani 1 1 d . . .
N8 N -0.372(2) 0.5114(14) 1.0345(17) 0.105(15) Uani 1 1 d . . .
O1 O -0.120(3) 0.1987(10) 0.6472(16) 0.127(15) Uani 1 1 d . A .
O2 O -0.157(2) 0.2119(9) 0.5496(15) 0.102(12) Uani 1 1 d . A .
O3 O -0.2798(17) 1.0549(10) 0.2460(13) 0.094(11) Uani 1 1 d . C .
O4 O -0.2008(19) 1.1051(11) 0.2406(14) 0.102(12) Uani 1 1 d . C .
O5 O -0.269(3) 0.8157(11) 0.7720(18) 0.153(16) Uani 1 1 d . D .
O6 O -0.311(2) 0.6152(10) 0.6745(14) 0.099(11) Uani 1 1 d . B .
O7 O -0.3442(18) 0.5494(9) 0.6621(12) 0.090(10) Uani 1 1 d . B .
O8 O -0.283(2) 0.7930(9) 0.8634(16) 0.112(12) Uani 1 1 d . D .
C1 C -0.335(2) 1.0441(12) 0.0523(17) 0.066(11) Uani 1 1 d . . .
C2 C -0.350(2) 0.5456(12) 0.7881(17) 0.066(11) Uani 1 1 d . . .
H2A H -0.3484 0.5219 0.7647 0.080 Uiso 1 1 calc R . .
C3 C -0.107(3) 0.1152(13) 0.620(2) 0.088(15) Uani 1 1 d . . .
H3A H -0.0994 0.1254 0.6598 0.105 Uiso 1 1 calc R . .
C4 C -0.266(2) 1.0798(12) 0.1478(18) 0.066(11) Uani 1 1 d . C .
C5 C -0.384(2) 0.5670(14) 0.8888(19) 0.078(13) Uani 1 1 d . . .
H5A H -0.3971 0.5930 0.8729 0.094 Uiso 1 1 calc R . .
C6 C -0.449(2) 0.9770(14) -0.1505(18) 0.072(13) Uani 1 1 d . . .
C7 C -0.309(2) 1.0506(13) 0.1169(18) 0.069(12) Uani 1 1 d . . .
H7A H -0.3254 1.0311 0.1420 0.083 Uiso 1 1 calc R . .
C8 C -0.358(2) 0.5383(13) 0.8512(18) 0.068(12) Uani 1 1 d . . .
C9 C -0.235(3) 1.1123(13) 0.119(2) 0.078(14) Uani 1 1 d . . .
C10 C -0.106(2) 1.0664(12) 0.935(2) 0.074(13) Uani 1 1 d . . .
C11 C -0.383(2) 1.0111(13) 0.0355(17) 0.070(12) Uani 1 1 d . . .
H11E H -0.3960 0.9949 0.0663 0.084 Uiso 1 1 calc R . .
C12 C -0.316(2) 1.0666(14) 0.0046(18) 0.078(13) Uani 1 1 d . . .
H12A H -0.2836 1.0881 0.0139 0.093 Uiso 1 1 calc R . .
C13 C -0.110(3) -0.0806(13) 0.559(2) 0.082(14) Uani 1 1 d . . .
C14 C -0.122(2) 0.1440(13) 0.577(2) 0.077(13) Uani 1 1 d . A .
C15 C -0.081(2) -0.0823(13) 0.672(2) 0.079(13) Uani 1 1 d . . .
C16 C -0.250(2) 0.8615(12) 0.856(2) 0.081(13) Uani 1 1 d . D .
C17 C -0.341(3) 0.6201(15) 0.786(2) 0.095(16) Uani 1 1 d . . .
C18 C -0.518(2) 0.9717(16) -0.182(2) 0.085(15) Uani 1 1 d . . .
H18A H -0.5485 0.9944 -0.1900 0.102 Uiso 1 1 calc R . .
C19 C -0.135(3) 0.1356(14) 0.514(2) 0.087(15) Uani 1 1 d . . .
C20 C -0.253(3) 0.8638(13) 0.919(2) 0.087(14) Uani 1 1 d . . .
C21 C -0.170(2) 1.0914(13) 0.836(2) 0.084(14) Uani 1 1 d D . .
C22 C -0.024(3) -0.0751(16) 0.717(2) 0.095(16) Uani 1 1 d . . .
H22A H 0.0066 -0.0532 0.7141 0.114 Uiso 1 1 calc R . .
C23 C -0.094(3) -0.0157(13) 0.618(2) 0.080(14) Uani 1 1 d . . .
C24 C -0.235(3) 0.8941(13) 0.822(2) 0.089(15) Uani 1 1 d . . .
H24A H -0.2384 0.8884 0.7808 0.107 Uiso 1 1 calc R . .
C25 C -0.344(2) 1.0584(14) -0.0558(18) 0.081(14) Uani 1 1 d . . .
H25A H -0.3298 1.0744 -0.0865 0.098 Uiso 1 1 calc R . .
C26 C -0.250(2) 1.0785(14) 0.217(2) 0.079(14) Uani 1 1 d . . .
C27 C -0.412(2) 1.0019(14) -0.0245(18) 0.074(13) Uani 1 1 d . . .
H27A H -0.4439 0.9801 -0.0335 0.089 Uiso 1 1 calc R . .
C28 C -0.092(3) 0.0489(13) 0.565(2) 0.086(15) Uani 1 1 d . . .
H28A H -0.0879 0.0632 0.5290 0.103 Uiso 1 1 calc R . .
C29 C -0.216(2) 0.9357(13) 0.839(2) 0.079(13) Uani 1 1 d . . .
C30 C -0.368(2) 0.5214(16) 0.9729(19) 0.085(15) Uani 1 1 d . . .
C31 C -0.390(2) 0.5586(15) 0.947(2) 0.084(14) Uani 1 1 d . . .
H31A H -0.4088 0.5783 0.9700 0.100 Uiso 1 1 calc R . .
C32 C -0.089(3) 0.0077(14) 0.564(2) 0.087(15) Uani 1 1 d . . .
H32A H -0.0842 -0.0059 0.5285 0.105 Uiso 1 1 calc R . .
C33 C -0.393(2) 1.0254(14) -0.0718(17) 0.070(12) Uani 1 1 d . . .
C34 C -0.178(2) 1.0189(12) 0.864(2) 0.076(13) Uani 1 1 d . . .
C35 C -0.200(2) 0.9505(12) 0.900(2) 0.077(13) Uani 1 1 d . . .
H35A H -0.2014 0.9326 0.9322 0.092 Uiso 1 1 calc R . .
C36 C -0.343(2) 0.5810(12) 0.7583(17) 0.067(11) Uani 1 1 d . B .
C37 C -0.212(3) 0.9643(14) 0.793(2) 0.110(18) Uani 1 1 d . . .
H37A H -0.2219 0.9553 0.7528 0.132 Uiso 1 1 calc R . .
C38 C -0.196(3) 1.0051(14) 0.804(2) 0.100(17) Uani 1 1 d . . .
H38A H -0.1960 1.0232 0.7716 0.120 Uiso 1 1 calc R . .
C39 C -0.363(3) 0.4726(18) 1.054(2) 0.096(16) Uani 1 1 d . . .
C40 C -0.172(3) -0.0731(18) 0.520(2) 0.104(18) Uani 1 1 d . . .
H40A H -0.2031 -0.0526 0.5290 0.125 Uiso 1 1 calc R . .
C41 C -0.133(3) 0.1883(14) 0.594(2) 0.092(16) Uani 1 1 d . . .
C42 C -0.333(2) 0.5802(13) 0.6928(18) 0.071(12) Uani 1 1 d . . .
C43 C -0.459(3) 1.0852(17) -0.167(2) 0.100(18) Uani 1 1 d D . .
H43A H -0.4678 1.0905 -0.1278 0.120 Uiso 1 1 calc R . .
C44 C -0.406(3) 0.9430(16) -0.140(2) 0.088(15) Uani 1 1 d . . .
H44A H -0.3584 0.9454 -0.1197 0.106 Uiso 1 1 calc R . .
C45 C -0.063(3) -0.1091(16) 0.546(3) 0.11(2) Uani 1 1 d D . .
H45A H -0.0199 -0.1133 0.5725 0.135 Uiso 1 1 calc R . .
C47 C -0.182(2) 0.9909(12) 0.911(2) 0.078(13) Uani 1 1 d . . .
H47A H -0.1723 0.9999 0.9519 0.094 Uiso 1 1 calc R . .
C48 C -0.269(3) 0.8210(15) 0.825(2) 0.098(16) Uani 1 1 d . . .
C49 C -0.420(3) 1.0411(18) -0.236(2) 0.104(18) Uani 1 1 d . . .
H49A H -0.4008 1.0157 -0.2440 0.125 Uiso 1 1 calc R . .
C50 C -0.100(3) 0.0709(13) 0.617(2) 0.081(14) Uani 1 1 d . . .
C51 C -0.433(3) 1.0485(16) -0.1784(19) 0.083(14) Uani 1 1 d . . .
C52 C -0.500(3) 0.9004(19) -0.190(2) 0.108(19) Uani 1 1 d . . .
H52A H -0.5173 0.8746 -0.2036 0.129 Uiso 1 1 calc R . .
C53 C -0.117(3) 1.1183(14) 0.827(3) 0.108(19) Uani 1 1 d D . .
H53A H -0.0703 1.1154 0.8487 0.130 Uiso 1 1 calc R . .
C54 C -0.339(3) 0.5003(15) 0.876(2) 0.094(16) Uani 1 1 d . . .
H54A H -0.3249 0.4798 0.8513 0.113 Uiso 1 1 calc R . .
C55 C -0.127(3) -0.1141(15) 0.678(3) 0.103(18) Uani 1 1 d . . .
H55A H -0.1667 -0.1186 0.6472 0.123 Uiso 1 1 calc R . .
C56 C -0.240(3) 1.0972(15) 0.803(2) 0.098(17) Uani 1 1 d . . .
H56A H -0.2769 1.0797 0.8093 0.118 Uiso 1 1 calc R . .
C57 C -0.342(3) 0.4920(16) 0.938(2) 0.104(18) Uani 1 1 d . . .
H57A H -0.3254 0.4669 0.9555 0.125 Uiso 1 1 calc R . .
C58 C -0.041(3) 1.0480(16) 0.946(3) 0.110(19) Uani 1 1 d . . .
H58A H -0.0288 1.0298 0.9174 0.132 Uiso 1 1 calc R . .
C59 C -0.103(3) 0.0483(14) 0.670(2) 0.092(16) Uani 1 1 d . . .
H59A H -0.1072 0.0622 0.7054 0.111 Uiso 1 1 calc R . .
C4A C -0.070(3) 0.2911(18) 0.610(3) 0.13(2) Uani 1 1 d . A .
H4AA H -0.0689 0.3204 0.6188 0.156 Uiso 1 1 calc R . .
H4AB H -0.0535 0.2765 0.6480 0.156 Uiso 1 1 calc R . .
C61 C -0.058(4) -0.1316(18) 0.774(3) 0.14(2) Uani 1 1 d . . .
H61A H -0.0512 -0.1479 0.8090 0.167 Uiso 1 1 calc R . .
C62 C -0.543(3) 0.9345(17) -0.200(2) 0.095(17) Uani 1 1 d . . .
H62A H -0.5899 0.9316 -0.2206 0.114 Uiso 1 1 calc R . .
C64 C -0.115(5) 0.9798(19) 0.369(4) 0.16(3) Uani 1 1 d . C .
H64A H -0.0652 0.9840 0.3877 0.191 Uiso 1 1 calc R . .
H64B H -0.1420 0.9736 0.4005 0.191 Uiso 1 1 calc R . .
C66 C -0.254(4) 1.1288(19) 0.761(3) 0.12(2) Uani 1 1 d . . .
H66A H -0.3006 1.1323 0.7384 0.146 Uiso 1 1 calc R . .
C67 C -0.304(3) 0.458(2) 1.094(3) 0.13(2) Uani 1 1 d . . .
H67A H -0.2672 0.4769 1.1091 0.155 Uiso 1 1 calc R . .
C68 C -0.101(3) 0.0061(13) 0.670(2) 0.090(15) Uani 1 1 d . . .
H68A H -0.1053 -0.0081 0.7055 0.108 Uiso 1 1 calc R . .
C69 C -0.413(4) 0.4433(18) 1.034(2) 0.13(2) Uani 1 1 d D . .
H69A H -0.4534 0.4519 1.0074 0.153 Uiso 1 1 calc R . .
C70 C -0.013(4) -0.1000(19) 0.768(3) 0.12(2) Uani 1 1 d . . .
H70A H 0.0268 -0.0953 0.7993 0.146 Uiso 1 1 calc R . .
C71 C -0.073(4) 1.098(2) 1.033(3) 0.14(2) Uani 1 1 d . . .
H71A H -0.0856 1.1150 1.0636 0.169 Uiso 1 1 calc R . .
C72 C -0.380(3) 0.543(2) 1.080(2) 0.107(19) Uani 1 1 d D . .
C73 C -0.144(4) 1.0182(19) 0.335(3) 0.13(3) Uani 1 1 d . . .
H73A H -0.1169 1.0235 0.3030 0.159 Uiso 1 1 calc R C .
H73B H -0.1933 1.0133 0.3162 0.159 Uiso 1 1 calc R . .
C74 C -0.141(3) 1.0540(17) 0.372(3) 0.13(2) Uani 1 1 d . C .
H74A H -0.0916 1.0577 0.3917 0.154 Uiso 1 1 calc R . .
H74B H -0.1675 1.0476 0.4049 0.154 Uiso 1 1 calc R . .
C75 C -0.348(4) 0.388(2) 1.089(3) 0.16(3) Uani 1 1 d D . .
H75A H -0.3417 0.3609 1.0998 0.189 Uiso 1 1 calc R . .
C76 C -0.123(3) 1.0920(17) 0.979(3) 0.12(2) Uani 1 1 d . . .
H76A H -0.1668 1.1052 0.9729 0.139 Uiso 1 1 calc R . .
C77 C -0.201(4) 1.1549(18) 0.752(3) 0.13(3) Uani 1 1 d . . .
H77A H -0.2108 1.1761 0.7230 0.160 Uiso 1 1 calc R . .
C78 C -0.433(3) 0.9052(18) -0.160(3) 0.11(2) Uani 1 1 d . . .
H78A H -0.4039 0.8821 -0.1518 0.137 Uiso 1 1 calc R . .
C79 C -0.474(4) 1.116(2) -0.212(3) 0.13(2) Uani 1 1 d . . .
H79A H -0.4915 1.1420 -0.2027 0.156 Uiso 1 1 calc R . .
C80 C -0.433(3) 1.070(2) -0.282(2) 0.12(2) Uani 1 1 d . . .
H80A H -0.4239 1.0638 -0.3203 0.148 Uiso 1 1 calc R . .
C81 C -0.348(4) 0.606(3) 1.133(3) 0.16(3) Uani 1 1 d . . .
H81A H -0.3239 0.6314 1.1378 0.187 Uiso 1 1 calc R . .
C82 C -0.134(4) 1.1500(16) 0.784(3) 0.13(2) Uani 1 1 d D . .
H82A H -0.0980 1.1682 0.7779 0.153 Uiso 1 1 calc R . .
C83 C 0.006(3) 1.056(2) 0.999(3) 0.13(3) Uani 1 1 d . . .
H83A H 0.0508 1.0427 1.0056 0.161 Uiso 1 1 calc R . .
C46 C -0.008(3) 1.081(2) 1.042(3) 0.13(2) Uani 1 1 d . . .
H46A H 0.0256 1.0873 1.0763 0.151 Uiso 1 1 calc R . .
C60 C -0.462(4) 1.108(2) -0.269(3) 0.13(2) Uani 1 1 d . . .
H60A H -0.4720 1.1280 -0.3000 0.161 Uiso 1 1 calc R . .
C95 C -0.429(3) 0.533(2) 1.117(2) 0.14(2) Uani 1 1 d D . .
H95A H -0.4564 0.5093 1.1111 0.169 Uiso 1 1 calc R . .
C87 C -0.114(4) -0.1391(18) 0.728(3) 0.13(2) Uani 1 1 d . . .
H87A H -0.1446 -0.1614 0.7311 0.152 Uiso 1 1 calc R . .
C94 C -0.339(4) 0.578(2) 1.088(3) 0.14(3) Uani 1 1 d . . .
H94A H -0.3045 0.5821 1.0642 0.168 Uiso 1 1 calc R . .
C86 C -0.079(4) -0.1319(19) 0.493(3) 0.14(3) Uani 1 1 d D . .
H86A H -0.0465 -0.1513 0.4827 0.174 Uiso 1 1 calc R . .
C85 C -0.190(4) -0.096(2) 0.467(3) 0.15(3) Uani 1 1 d . . .
H85A H -0.2328 -0.0907 0.4399 0.179 Uiso 1 1 calc R . .
C84 C -0.144(5) -0.125(2) 0.455(3) 0.15(3) Uani 1 1 d . . .
H84A H -0.1571 -0.1413 0.4196 0.185 Uiso 1 1 calc R . .
C93 C -0.434(5) 0.560(2) 1.164(3) 0.18(3) Uani 1 1 d D . .
H93A H -0.4645 0.5541 1.1906 0.215 Uiso 1 1 calc R . .
C92 C -0.297(4) 0.418(3) 1.111(3) 0.16(3) Uani 1 1 d . . .
H92A H -0.2565 0.4093 1.1386 0.195 Uiso 1 1 calc R . .
C91 C -0.396(5) 0.594(3) 1.172(3) 0.18(3) Uani 1 1 d . . .
H91A H -0.4021 0.6113 1.2040 0.216 Uiso 1 1 calc R . .
C90 C -0.409(5) 0.402(2) 1.050(3) 0.17(3) Uani 1 1 d D . .
H90A H -0.4461 0.3838 1.0343 0.202 Uiso 1 1 calc R . .
C9A C -0.195(7) 0.293(5) 0.472(7) 0.16(4) Uiso 0.50 1 d PDU A 1
H9AA H -0.1664 0.3175 0.4664 0.197 Uiso 0.50 1 calc PR A 1
H9AB H -0.1817 0.2713 0.4463 0.197 Uiso 0.50 1 calc PR A 1
C10A C -0.273(7) 0.303(6) 0.455(8) 0.20(4) Uiso 0.50 1 d PDU A 1
H10A H -0.2949 0.2758 0.4563 0.235 Uiso 0.50 1 calc PR A 1
H10B H -0.2827 0.3170 0.4910 0.235 Uiso 0.50 1 calc PR A 1
C11A C -0.321(10) 0.323(5) 0.404(7) 0.22(5) Uiso 0.50 1 d PDU A 1
H11A H -0.3643 0.3326 0.4177 0.267 Uiso 0.50 1 calc PR A 1
H11D H -0.2974 0.3470 0.3902 0.267 Uiso 0.50 1 calc PR A 1
C9B C -0.221(8) 0.291(5) 0.488(6) 0.15(4) Uiso 0.50 1 d PDU A 2
H9BA H -0.2542 0.3130 0.4933 0.179 Uiso 0.50 1 calc PR A 2
H9BB H -0.1823 0.3048 0.4715 0.179 Uiso 0.50 1 calc PR A 2
C10B C -0.258(10) 0.267(5) 0.438(6) 0.19(4) Uiso 0.50 1 d PDU A 2
H10C H -0.3044 0.2589 0.4466 0.224 Uiso 0.50 1 calc PR A 2
H10D H -0.2307 0.2415 0.4351 0.224 Uiso 0.50 1 calc PR A 2
C11B C -0.267(8) 0.289(6) 0.379(7) 0.20(4) Uiso 0.50 1 d PDU A 2
H11B H -0.2412 0.3148 0.3837 0.243 Uiso 0.50 1 calc PR A 2
H11C H -0.2490 0.2725 0.3485 0.243 Uiso 0.50 1 calc PR A 2
C12A C -0.336(6) 0.296(4) 0.361(6) 0.27(5) Uiso 1 1 d DU . .
C5A C -0.236(7) 0.268(4) 0.649(7) 0.14(4) Uiso 0.50 1 d PDU A 1
H5AA H -0.2092 0.2512 0.6820 0.170 Uiso 0.50 1 calc PR A 1
H5AB H -0.2434 0.2948 0.6657 0.170 Uiso 0.50 1 calc PR A 1
C6A C -0.304(7) 0.249(5) 0.628(6) 0.19(4) Uiso 0.50 1 d PDU A 1
H6AA H -0.2981 0.2220 0.6106 0.224 Uiso 0.50 1 calc PR A 1
H6AB H -0.3332 0.2659 0.5970 0.224 Uiso 0.50 1 calc PR A 1
C5B C -0.262(9) 0.265(5) 0.611(6) 0.15(4) Uiso 0.50 1 d PDU A 2
H5BA H -0.2975 0.2844 0.5908 0.182 Uiso 0.50 1 calc PR A 2
H5BB H -0.2794 0.2377 0.5989 0.182 Uiso 0.50 1 calc PR A 2
C6B C -0.261(6) 0.268(5) 0.672(6) 0.18(4) Uiso 0.50 1 d PDU A 2
H6BA H -0.2742 0.2965 0.6806 0.215 Uiso 0.50 1 d PR A 2
H6BB H -0.2197 0.2607 0.7026 0.215 Uiso 0.50 1 d PR A 2
C7A C -0.339(6) 0.245(4) 0.684(6) 0.26(4) Uiso 1 1 d DU . .
C8A C -0.370(7) 0.279(4) 0.706(6) 0.36(8) Uiso 1 1 d DU A .
H8AA H -0.4176 0.2767 0.7142 0.534 Uiso 1 1 d R . .
H8AB H -0.3691 0.2980 0.6731 0.534 Uiso 1 1 d R . .
H8AC H -0.3377 0.2877 0.7418 0.534 Uiso 1 1 d R . .
C2E C -0.439(5) 0.639(3) 0.512(5) 0.20(3) Uiso 1 1 d U . .
H2EA H -0.4186 0.6536 0.4809 0.234 Uiso 1 1 calc R B .
H2EB H -0.4419 0.6587 0.5445 0.234 Uiso 1 1 calc R . .
C1B C -0.120(5) 0.946(3) 0.326(4) 0.20(4) Uiso 1 1 d . . .
H1BA H -0.1024 0.9211 0.3478 0.301 Uiso 1 1 calc R C .
H1BB H -0.0914 0.9515 0.2954 0.301 Uiso 1 1 calc R . .
H1BC H -0.1690 0.9418 0.3067 0.301 Uiso 1 1 calc R . .
C3E C -0.516(6) 0.628(3) 0.483(5) 0.23(4) Uiso 1 1 d U B .
H3EA H -0.5159 0.6082 0.4501 0.278 Uiso 1 1 calc R . .
H3EB H -0.5402 0.6156 0.5134 0.278 Uiso 1 1 calc R . .
C3A C -0.020(6) 0.281(4) 0.562(5) 0.24(5) Uiso 1 1 d . . .
H3AA H -0.0159 0.2513 0.5597 0.285 Uiso 1 1 calc R A .
H3AB H -0.0444 0.2903 0.5219 0.285 Uiso 1 1 calc R . .
C2A C 0.044(9) 0.296(5) 0.570(7) 0.35(9) Uiso 1 1 d . A .
H2AA H 0.0659 0.2927 0.6129 0.416 Uiso 1 1 calc R . .
H2AB H 0.0417 0.3248 0.5602 0.416 Uiso 1 1 calc R . .
C1A C 0.086(8) 0.274(5) 0.532(7) 0.34(9) Uiso 1 1 d . . .
H1AA H 0.1354 0.2814 0.5448 0.514 Uiso 1 1 calc R A .
H1AB H 0.0701 0.2824 0.4901 0.514 Uiso 1 1 calc R . .
H1AC H 0.0796 0.2452 0.5360 0.514 Uiso 1 1 calc R . .
C1E C -0.393(4) 0.609(2) 0.535(3) 0.15(2) Uiso 1 1 d U B .
H1EA H -0.3866 0.5911 0.5014 0.175 Uiso 1 1 calc R . .
H1EB H -0.4166 0.5923 0.5621 0.175 Uiso 1 1 calc R . .
C4E C -0.551(8) 0.665(4) 0.460(7) 0.34(7) Uiso 1 1 d U . .
H4EA H -0.5994 0.6585 0.4413 0.505 Uiso 1 1 calc R B .
H4EB H -0.5261 0.6764 0.4299 0.505 Uiso 1 1 calc R . .
H4EC H -0.5505 0.6838 0.4930 0.505 Uiso 1 1 calc R . .
C5E C -0.224(7) 0.674(3) 0.607(6) 0.13(3) Uiso 0.50 1 d PDU B 1
H5EA H -0.2122 0.6763 0.6518 0.152 Uiso 0.50 1 calc PR B 1
H5EB H -0.1788 0.6699 0.5932 0.152 Uiso 0.50 1 calc PR B 1
C6E C -0.253(8) 0.715(3) 0.583(7) 0.15(3) Uiso 0.50 1 d PDU B 1
H6EA H -0.3018 0.7159 0.5911 0.181 Uiso 0.50 1 calc PR B 1
H6EB H -0.2574 0.7132 0.5391 0.181 Uiso 0.50 1 calc PR B 1
C7E C -0.224(8) 0.758(4) 0.599(8) 0.17(4) Uiso 0.50 1 d PDU B 1
H7EA H -0.2041 0.7573 0.6430 0.203 Uiso 0.50 1 calc PR B 1
H7EB H -0.1830 0.7611 0.5787 0.203 Uiso 0.50 1 calc PR B 1
C8E C -0.263(12) 0.794(6) 0.589(11) 0.28(9) Uiso 0.50 1 d PDU B 1
H8EA H -0.2323 0.8171 0.5993 0.414 Uiso 0.50 1 calc PR B 1
H8EB H -0.3000 0.7939 0.6134 0.414 Uiso 0.50 1 calc PR B 1
H8EC H -0.2851 0.7953 0.5462 0.414 Uiso 0.50 1 calc PR B 1
C5F C -0.279(6) 0.689(4) 0.598(6) 0.13(3) Uiso 0.50 1 d PDU B 2
H5FA H -0.3195 0.7022 0.5722 0.150 Uiso 0.50 1 calc PR B 2
H5FB H -0.2815 0.6956 0.6403 0.150 Uiso 0.50 1 calc PR B 2
C6F C -0.213(7) 0.708(4) 0.584(7) 0.15(3) Uiso 0.50 1 d PDU B 2
H6FA H -0.1762 0.6870 0.5937 0.178 Uiso 0.50 1 calc PR B 2
H6FB H -0.2214 0.7111 0.5398 0.178 Uiso 0.50 1 calc PR B 2
C7F C -0.178(9) 0.747(4) 0.608(8) 0.18(4) Uiso 0.50 1 d PDU B 2
H7FA H -0.1486 0.7445 0.6463 0.215 Uiso 0.50 1 calc PR B 2
C8F C -0.182(11) 0.787(5) 0.581(9) 0.22(7) Uiso 0.50 1 d PDU B 2
H8FA H -0.1856 0.8070 0.6117 0.332 Uiso 0.50 1 calc PR B 2
H8FB H -0.2229 0.7883 0.5488 0.332 Uiso 0.50 1 calc PR B 2
H8FC H -0.1391 0.7918 0.5644 0.332 Uiso 0.50 1 calc PR B 2
C9E C -0.221(5) 0.565(3) 0.574(4) 0.09(3) Uiso 0.50 1 d PDU B 2
H9EA H -0.2521 0.5415 0.5642 0.112 Uiso 0.50 1 calc PR B 2
H9EB H -0.1956 0.5697 0.5405 0.112 Uiso 0.50 1 calc PR B 2
C10E C -0.167(7) 0.557(4) 0.634(6) 0.14(3) Uiso 0.50 1 d PDU B 2
H10F H -0.1397 0.5823 0.6425 0.164 Uiso 0.50 1 d PR B 2
H10E H -0.1920 0.5520 0.6673 0.164 Uiso 0.50 1 d PR B 2
C11E C -0.121(8) 0.521(4) 0.629(7) 0.17(4) Uiso 0.50 1 d PDU B 2
H11F H -0.1439 0.4948 0.6329 0.200 Uiso 0.50 1 calc PR B 2
H11G H -0.0992 0.5214 0.5922 0.200 Uiso 0.50 1 calc PR B 2
C12E C -0.074(11) 0.533(6) 0.682(8) 0.24(6) Uiso 0.50 1 d PDU B 2
H12B H -0.0352 0.5144 0.6906 0.354 Uiso 0.50 1 calc PR B 2
H12C H -0.0998 0.5343 0.7152 0.354 Uiso 0.50 1 calc PR B 2
H12D H -0.0560 0.5604 0.6753 0.354 Uiso 0.50 1 calc PR B 2
C9F C -0.198(7) 0.585(4) 0.598(7) 0.13(3) Uiso 0.50 1 d PDU B 1
H9FA H -0.1718 0.5936 0.5661 0.158 Uiso 0.50 1 calc PR B 1
H9FB H -0.1694 0.5942 0.6363 0.158 Uiso 0.50 1 calc PR B 1
C10F C -0.193(8) 0.542(4) 0.599(8) 0.15(3) Uiso 0.50 1 d PDU B 1
H10G H -0.2301 0.5344 0.5643 0.181 Uiso 0.50 1 calc PR B 1
H10H H -0.2148 0.5354 0.6346 0.181 Uiso 0.50 1 calc PR B 1
C11F C -0.142(7) 0.505(4) 0.600(6) 0.15(4) Uiso 0.50 1 d PDU B 1
H11H H -0.1710 0.4815 0.5831 0.175 Uiso 0.50 1 calc PR B 1
H11I H -0.1101 0.5113 0.5721 0.175 Uiso 0.50 1 calc PR B 1
C12F C -0.099(9) 0.492(5) 0.656(7) 0.18(6) Uiso 0.50 1 d PDU B 1
H12E H -0.0692 0.4695 0.6485 0.269 Uiso 0.50 1 calc PR B 1
H12F H -0.1299 0.4829 0.6839 0.269 Uiso 0.50 1 calc PR B 1
H12G H -0.0701 0.5144 0.6744 0.269 Uiso 0.50 1 calc PR B 1
C13A C -0.276(8) 1.140(5) 0.343(7) 0.17(4) Uiso 0.50 1 d PDU C 1
H13A H -0.2690 1.1688 0.3516 0.204 Uiso 0.50 1 calc PR C 1
H13D H -0.3085 1.1370 0.3038 0.204 Uiso 0.50 1 calc PR C 1
C14A C -0.309(7) 1.121(5) 0.391(8) 0.21(4) Uiso 0.50 1 d PDU C 1
H14A H -0.2731 1.1131 0.4253 0.254 Uiso 0.50 1 calc PR C 1
H14B H -0.3363 1.0966 0.3749 0.254 Uiso 0.50 1 calc PR C 1
C13B C -0.294(10) 1.119(4) 0.352(8) 0.17(4) Uiso 0.50 1 d PDU C 2
H13B H -0.3282 1.1183 0.3140 0.208 Uiso 0.50 1 calc PR C 2
H13C H -0.3057 1.0976 0.3791 0.208 Uiso 0.50 1 calc PR C 2
C14B C -0.297(7) 1.159(5) 0.381(8) 0.22(4) Uiso 0.50 1 d PDU C 2
H14C H -0.3021 1.1809 0.3511 0.266 Uiso 0.50 1 calc PR C 2
H14D H -0.2541 1.1637 0.4117 0.266 Uiso 0.50 1 calc PR C 2
C15A C -0.363(6) 1.156(4) 0.411(6) 0.28(5) Uiso 1 1 d DU . .
C16A C -0.426(6) 1.145(5) 0.374(7) 0.35(8) Uiso 1 1 d DU C .
H16A H -0.4622 1.1651 0.3791 0.524 Uiso 1 1 calc R . .
H16B H -0.4412 1.1184 0.3865 0.524 Uiso 1 1 calc R . .
H16C H -0.4206 1.1441 0.3323 0.524 Uiso 1 1 calc R . .
C9D C -0.184(9) 0.721(5) 0.831(7) 0.18(4) Uiso 0.50 1 d PDU D 1
H9DA H -0.1624 0.7474 0.8234 0.213 Uiso 0.50 1 calc PR D 1
H9DB H -0.1606 0.7113 0.8707 0.213 Uiso 0.50 1 calc PR D 1
C10D C -0.175(6) 0.693(5) 0.785(8) 0.19(4) Uiso 0.50 1 d PDU D 1
H10I H -0.2091 0.6975 0.7474 0.226 Uiso 0.50 1 calc PR D 1
H10J H -0.1788 0.6647 0.7987 0.226 Uiso 0.50 1 calc PR D 1
C11D C -0.098(7) 0.704(5) 0.779(9) 0.20(4) Uiso 0.50 1 d PDU D 1
H11J H -0.0958 0.7094 0.7362 0.241 Uiso 0.50 1 calc PR D 1
H11K H -0.0832 0.7292 0.8020 0.241 Uiso 0.50 1 calc PR D 1
C12D C -0.052(8) 0.671(6) 0.802(10) 0.23(7) Uiso 0.50 1 d PDU D 1
H12H H -0.0036 0.6778 0.7981 0.342 Uiso 0.50 1 calc PR D 1
H12I H -0.0668 0.6467 0.7783 0.342 Uiso 0.50 1 calc PR D 1
H12J H -0.0544 0.6663 0.8440 0.342 Uiso 0.50 1 calc PR D 1
C9C C -0.227(6) 0.720(4) 0.785(6) 0.13(3) Uiso 0.50 1 d PDU D 2
H9CA H -0.2493 0.7057 0.7484 0.154 Uiso 0.50 1 calc PR D 2
H9CB H -0.2121 0.7468 0.7719 0.154 Uiso 0.50 1 calc PR D 2
C10C C -0.162(7) 0.698(6) 0.809(8) 0.19(4) Uiso 0.50 1 d PDU D 2
H10K H -0.1796 0.6731 0.8258 0.226 Uiso 0.50 1 calc PR D 2
H10L H -0.1412 0.7142 0.8451 0.226 Uiso 0.50 1 calc PR D 2
C11C C -0.099(9) 0.684(5) 0.785(9) 0.20(4) Uiso 0.50 1 d PDU D 2
H11L H -0.0879 0.7079 0.7629 0.238 Uiso 0.50 1 calc PR D 2
H11M H -0.0625 0.6837 0.8223 0.238 Uiso 0.50 1 calc PR D 2
C12C C -0.072(11) 0.652(6) 0.751(9) 0.22(7) Uiso 0.50 1 d PDU D 2
H12K H -0.0259 0.6605 0.7423 0.337 Uiso 0.50 1 calc PR D 2
H12L H -0.1046 0.6476 0.7134 0.337 Uiso 0.50 1 calc PR D 2
H12M H -0.0660 0.6272 0.7747 0.337 Uiso 0.50 1 calc PR D 2
C1C C -0.401(11) 0.739(6) 0.772(6) 0.22(4) Uiso 0.50 1 d PDU D 1
H1CA H -0.4326 0.7161 0.7760 0.266 Uiso 0.50 1 calc PR D 1
H1CB H -0.4248 0.7642 0.7817 0.266 Uiso 0.50 1 calc PR D 1
C2C C -0.388(9) 0.741(7) 0.711(6) 0.24(4) Uiso 0.50 1 d PDU D 1
H2CA H -0.3854 0.7136 0.6951 0.285 Uiso 0.50 1 calc PR D 1
H2CB H -0.3430 0.7551 0.7108 0.285 Uiso 0.50 1 calc PR D 1
C3C C -0.452(11) 0.766(6) 0.671(6) 0.25(5) Uiso 0.50 1 d PDU D 1
H3CA H -0.4979 0.7564 0.6787 0.305 Uiso 0.50 1 calc PR D 1
H3CB H -0.4475 0.7951 0.6792 0.305 Uiso 0.50 1 calc PR D 1
C4C C -0.446(14) 0.758(8) 0.608(8) 0.28(8) Uiso 0.50 1 d PDU D 1
H4CA H -0.4765 0.7759 0.5815 0.420 Uiso 0.50 1 calc PR D 1
H4CB H -0.4595 0.7296 0.5983 0.420 Uiso 0.50 1 calc PR D 1
H4CC H -0.3969 0.7617 0.6034 0.420 Uiso 0.50 1 calc PR D 1
C5C C -0.295(6) 0.710(4) 0.924(6) 0.13(3) Uiso 0.50 1 d PDU D 1
H5CA H -0.2541 0.6911 0.9308 0.151 Uiso 0.50 1 calc PR D 1
H5CB H -0.2817 0.7331 0.9515 0.151 Uiso 0.50 1 calc PR D 1
C6C C -0.354(5) 0.689(5) 0.945(6) 0.17(4) Uiso 0.50 1 d PDU D 1
H6CA H -0.3815 0.6780 0.9070 0.206 Uiso 0.50 1 calc PR D 1
H6CB H -0.3309 0.6650 0.9664 0.206 Uiso 0.50 1 calc PR D 1
C7C C -0.406(7) 0.700(5) 0.979(6) 0.24(5) Uiso 0.50 1 d PDU D 1
H7CA H -0.4350 0.7212 0.9560 0.284 Uiso 0.50 1 calc PR D 1
H7CB H -0.3812 0.7123 1.0164 0.284 Uiso 0.50 1 calc PR D 1
C8C C -0.455(8) 0.671(6) 0.996(9) 0.33(12) Uiso 0.50 1 d PDU D 1
H8CA H -0.4857 0.6844 1.0202 0.501 Uiso 0.50 1 calc PR D 1
H8CB H -0.4288 0.6493 1.0205 0.501 Uiso 0.50 1 calc PR D 1
H8CC H -0.4838 0.6590 0.9604 0.501 Uiso 0.50 1 calc PR D 1
C1D C -0.416(12) 0.749(7) 0.793(6) 0.22(5) Uiso 0.50 1 d PDU D 2
H1DA H -0.4445 0.7245 0.7937 0.266 Uiso 0.50 1 calc PR D 2
H1DB H -0.4316 0.7678 0.8230 0.266 Uiso 0.50 1 calc PR D 2
C2D C -0.441(12) 0.768(5) 0.736(6) 0.24(4) Uiso 0.50 1 d PDU D 2
H2DA H -0.4189 0.7944 0.7343 0.291 Uiso 0.50 1 calc PR D 2
H2DB H -0.4927 0.7716 0.7304 0.291 Uiso 0.50 1 calc PR D 2
C3D C -0.424(10) 0.741(7) 0.685(6) 0.25(4) Uiso 0.50 1 d PDU D 2
H3DA H -0.3807 0.7509 0.6720 0.300 Uiso 0.50 1 calc PR D 2
H3DB H -0.4143 0.7128 0.7000 0.300 Uiso 0.50 1 calc PR D 2
C4D C -0.482(12) 0.740(7) 0.632(8) 0.27(8) Uiso 0.50 1 d PDU D 2
H4DA H -0.4713 0.7202 0.6029 0.398 Uiso 0.50 1 calc PR D 2
H4DB H -0.4873 0.7668 0.6138 0.398 Uiso 0.50 1 calc PR D 2
H4DC H -0.5257 0.7323 0.6454 0.398 Uiso 0.50 1 calc PR D 2
C8D C -0.512(7) 0.717(7) 0.944(11) 0.29(11) Uiso 0.50 1 d PDU D 2
H8DA H -0.5342 0.7380 0.9647 0.437 Uiso 0.50 1 calc PR D 2
H8DB H -0.5070 0.6922 0.9682 0.437 Uiso 0.50 1 calc PR D 2
H8DC H -0.5417 0.7114 0.9048 0.437 Uiso 0.50 1 calc PR D 2
C5D C -0.328(6) 0.716(5) 0.920(8) 0.15(4) Uiso 0.50 1 d PDU D 2
H5DA H -0.2944 0.6952 0.9387 0.182 Uiso 0.50 1 calc PR D 2
H5DB H -0.3214 0.7403 0.9469 0.182 Uiso 0.50 1 calc PR D 2
C6D C -0.399(5) 0.701(5) 0.914(6) 0.20(4) Uiso 0.50 1 d PDU D 2
H6DA H -0.4187 0.6951 0.8719 0.236 Uiso 0.50 1 calc PR D 2
H6DB H -0.4007 0.6767 0.9387 0.236 Uiso 0.50 1 calc PR D 2
C7D C -0.438(8) 0.732(5) 0.935(10) 0.23(6) Uiso 0.50 1 d PDU D 2
H7DA H -0.4445 0.7540 0.9051 0.276 Uiso 0.50 1 calc PR D 2
H7DB H -0.4122 0.7422 0.9731 0.276 Uiso 0.50 1 calc PR D 2
C17A C -0.100(4) 1.161(2) 0.329(3) 0.14(2) Uiso 1 1 d DU C 1
H17A H -0.0816 1.1707 0.3704 0.168 Uiso 1 1 calc R C 1
H17B H -0.0605 1.1478 0.3143 0.168 Uiso 1 1 calc R C 1
C18A C -0.122(8) 1.196(4) 0.292(8) 0.18(4) Uiso 0.50 1 d PDU C 1
H18B H -0.1701 1.2029 0.2978 0.211 Uiso 0.50 1 calc PR C 1
H18C H -0.1269 1.1866 0.2493 0.211 Uiso 0.50 1 calc PR C 1
C19A C -0.079(9) 1.234(5) 0.298(7) 0.19(5) Uiso 0.50 1 d PDU C 1
H19A H -0.0499 1.2326 0.2666 0.229 Uiso 0.50 1 calc PR C 1
H19B H -0.1125 1.2562 0.2874 0.229 Uiso 0.50 1 calc PR C 1
C20A C -0.030(11) 1.247(7) 0.355(8) 0.22(7) Uiso 0.50 1 d PDU C 1
H20A H 0.0029 1.2671 0.3445 0.333 Uiso 0.50 1 calc PR C 1
H20B H -0.0039 1.2235 0.3735 0.333 Uiso 0.50 1 calc PR C 1
H20C H -0.0576 1.2587 0.3826 0.333 Uiso 0.50 1 calc PR C 1
C18B C -0.121(7) 1.201(4) 0.350(7) 0.15(4) Uiso 0.50 1 d PDU E 2
H18D H -0.1269 1.1980 0.3924 0.176 Uiso 0.50 1 d PR E 2
H18E H -0.1679 1.2081 0.3262 0.176 Uiso 0.50 1 d PR E 2
C19B C -0.065(9) 1.235(5) 0.352(8) 0.20(5) Uiso 0.50 1 d PDU E 2
H19C H -0.0880 1.2615 0.3501 0.234 Uiso 0.50 1 calc PR E 2
H19D H -0.0303 1.2328 0.3895 0.234 Uiso 0.50 1 calc PR E 2
C20B C -0.030(10) 1.230(6) 0.301(8) 0.20(7) Uiso 0.50 1 d PDU E 2
H20D H -0.0230 1.2563 0.2838 0.297 Uiso 0.50 1 calc PR E 2
H20E H -0.0597 1.2132 0.2701 0.297 Uiso 0.50 1 calc PR E 2
H20F H 0.0151 1.2165 0.3137 0.297 Uiso 0.50 1 calc PR E 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
Sn1 C5B 1.97(16) . ?
Sn1 C9B 2.03(14) . ?
Sn1 C4A 2.09(6) . ?
Sn1 O2 2.12(3) . ?
Sn1 C5A 2.20(15) . ?
Sn1 C9A 2.32(16) . ?
Sn2 C13A 2.05(16) . ?
Sn2 O4 2.10(3) . ?
Sn2 C74 2.16(6) . ?
Sn2 C17A 2.18(7) . ?
Sn2 C13B 2.28(18) . ?
Sn3 C9C 2.04(13) . ?
Sn3 C1C 2.04(17) . ?
Sn3 O8 2.11(3) . ?
Sn3 C5C 2.13(12) . ?
Sn3 C5D 2.11(16) . ?
Sn3 C1D 2.2(2) . ?
Sn3 C9D 2.36(17) . ?
Sn4 C9F 2.04(13) . ?
Sn4 O6 2.11(3) . ?
Sn4 C1E 2.12(7) . ?
Sn4 C5E 2.12(12) . ?
Sn4 C5F 2.24(13) . ?
Sn4 C9E 2.24(10) . ?
N1 C23 1.39(5) . ?
N1 C13 1.43(6) . ?
N1 C15 1.44(5) . ?
N2 C19 1.14(6) . ?
N3 C9 1.14(6) . ?
N4 C33 1.39(5) . ?
N4 C6 1.42(6) . ?
N4 C51 1.42(6) . ?
N5 C20 1.12(6) . ?
N6 C34 1.40(5) . ?
N6 C21 1.42(6) . ?
N6 C10 1.43(6) . ?
N7 C17 1.16(6) . ?
N8 C39 1.33(7) . ?
N8 C30 1.42(6) . ?
N8 C72 1.45(7) . ?
O1 C41 1.20(6) . ?
O2 C41 1.27(5) . ?
O3 C26 1.20(5) . ?
O4 C26 1.30(5) . ?
O5 C48 1.20(6) . ?
O6 C42 1.30(5) . ?
O7 C42 1.21(5) . ?
O8 C48 1.30(6) . ?
C1 C12 1.38(6) . ?
C1 C11 1.41(6) . ?
C1 C7 1.44(5) . ?
C2 C36 1.34(5) . ?
C2 C8 1.46(5) . ?
C2 H2A 0.9300 . ?
C3 C14 1.33(6) . ?
C3 C50 1.45(6) . ?
C3 H3A 0.9300 . ?
C4 C7 1.36(5) . ?
C4 C9 1.41(6) . ?
C4 C26 1.52(6) . ?
C5 C31 1.35(6) . ?
C5 C8 1.40(6) . ?
C5 H5A 0.9300 . ?
C6 C44 1.37(6) . ?
C6 C18 1.38(6) . ?
C7 H7A 0.9300 . ?
C8 C54 1.37(6) . ?
C10 C58 1.34(7) . ?
C10 C76 1.36(7) . ?
C11 C27 1.37(5) . ?
C11 H11E 0.9300 . ?
C12 C25 1.37(6) . ?
C12 H12A 0.9300 . ?
C13 C45 1.35(7) . ?
C13 C40 1.36(7) . ?
C14 C19 1.41(6) . ?
C14 C41 1.51(6) . ?
C15 C22 1.35(6) . ?
C15 C55 1.38(7) . ?
C16 C24 1.36(6) . ?
C16 C20 1.41(7) . ?
C16 C48 1.49(6) . ?
C17 C36 1.41(6) . ?
C18 C62 1.33(7) . ?
C18 H18A 0.9300 . ?
C21 C53 1.37(6) . ?
C21 C56 1.41(7) . ?
C22 C70 1.38(7) . ?
C22 H22A 0.9300 . ?
C23 C68 1.39(6) . ?
C23 C32 1.42(6) . ?
C24 C29 1.43(6) . ?
C24 H24A 0.9300 . ?
C25 C33 1.42(6) . ?
C25 H25A 0.9300 . ?
C27 C33 1.40(6) . ?
C27 H27A 0.9300 . ?
C28 C32 1.34(6) . ?
C28 C50 1.39(6) . ?
C28 H28A 0.9300 . ?
C29 C37 1.38(6) . ?
C29 C35 1.41(6) . ?
C30 C31 1.37(7) . ?
C30 C57 1.38(7) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C34 C38 1.39(6) . ?
C34 C47 1.40(6) . ?
C35 C47 1.36(6) . ?
C35 H35A 0.9300 . ?
C36 C42 1.50(5) . ?
C37 C38 1.37(6) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C69 1.35(8) . ?
C39 C67 1.38(7) . ?
C40 C85 1.37(9) . ?
C40 H40A 0.9300 . ?
C43 C51 1.33(7) . ?
C43 C79 1.42(8) . ?
C43 H43A 0.9300 . ?
C44 C78 1.37(7) . ?
C44 H44A 0.9300 . ?
C45 C86 1.38(8) . ?
C45 H45A 0.9300 . ?
C47 H47A 0.9300 . ?
C49 C51 1.36(6) . ?
C49 C80 1.36(7) . ?
C49 H49A 0.9300 . ?
C50 C59 1.39(6) . ?
C52 C78 1.33(7) . ?
C52 C62 1.36(8) . ?
C52 H52A 0.9300 . ?
C53 C82 1.39(6) . ?
C53 H53A 0.9300 . ?
C54 C57 1.42(6) . ?
C54 H54A 0.9300 . ?
C55 C87 1.37(8) . ?
C55 H55A 0.9300 . ?
C56 C66 1.38(7) . ?
C56 H56A 0.9300 . ?
C57 H57A 0.9300 . ?
C58 C83 1.37(8) . ?
C58 H58A 0.9300 . ?
C59 C68 1.37(6) . ?
C59 H59A 0.9300 . ?
C4A C3A 1.59(13) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C61 C87 1.35(9) . ?
C61 C70 1.36(9) . ?
C61 H61A 0.9300 . ?
C62 H62A 0.9300 . ?
C64 C1B 1.45(11) . ?
C64 C73 1.50(9) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C66 C77 1.36(9) . ?
C66 H66A 0.9300 . ?
C67 C92 1.38(10) . ?
C67 H67A 0.9300 . ?
C68 H68A 0.9300 . ?
C69 C90 1.39(9) . ?
C69 H69A 0.9300 . ?
C70 H70A 0.9300 . ?
C71 C46 1.33(9) . ?
C71 C76 1.40(8) . ?
C71 H71A 0.9300 . ?
C72 C94 1.37(9) . ?
C72 C95 1.38(7) . ?
C73 C74 1.42(8) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C92 1.37(10) . ?
C75 C90 1.38(9) . ?
C75 H75A 0.9300 . ?
C76 H76A 0.9300 . ?
C77 C82 1.36(9) . ?
C77 H77A 0.9300 . ?
C78 H78A 0.9300 . ?
C79 C60 1.35(9) . ?
C79 H79A 0.9300 . ?
C80 C60 1.41(9) . ?
C80 H80A 0.9300 . ?
C81 C94 1.40(9) . ?
C81 C91 1.42(11) . ?
C81 H81A 0.9300 . ?
C82 H82A 0.9300 . ?
C83 C46 1.32(9) . ?
C83 H83A 0.9300 . ?
C46 H46A 0.9300 . ?
C60 H60A 0.9300 . ?
C95 C93 1.38(8) . ?
C95 H95A 0.9300 . ?
C87 H87A 0.9300 . ?
C94 H94A 0.9300 . ?
C86 C84 1.39(10) . ?
C86 H86A 0.9300 . ?
C85 C84 1.35(11) . ?
C85 H85A 0.9300 . ?
C84 H84A 0.9300 . ?
C93 C91 1.30(12) . ?
C93 H93A 0.9300 . ?
C92 H92A 0.9300 . ?
C91 H91A 0.9300 . ?
C90 H90A 0.9300 . ?
C9A C10A 1.49(15) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C10A C11A 1.47(17) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A C12A 1.31(16) . ?
C11A H11A 0.9700 . ?
C11A H11D 0.9700 . ?
C9B C10B 1.44(16) . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C10B C11B 1.48(17) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B C12A 1.32(15) . ?
C11B H11B 0.9700 . ?
C11B H11C 0.9700 . ?
C5A C6A 1.42(15) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A H6BA 1.4329 . ?
C5A H6BB 1.1894 . ?
C6A C7A 1.52(15) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C5B C6B 1.36(16) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C6B C7A 1.72(15) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9701 . ?
C7A C8A 1.36(14) . ?
C8A H8AA 0.9601 . ?
C8A H8AB 0.9602 . ?
C8A H8AC 0.9598 . ?
C2E C1E 1.37(11) . ?
C2E C3E 1.52(13) . ?
C2E H2EA 0.9700 . ?
C2E H2EB 0.9700 . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C3E C4E 1.41(16) . ?
C3E H3EA 0.9700 . ?
C3E H3EB 0.9700 . ?
C3A C2A 1.27(18) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C2A C1A 1.4(2) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1E H1EA 0.9700 . ?
C1E H1EB 0.9700 . ?
C4E H4EA 0.9600 . ?
C4E H4EB 0.9600 . ?
C4E H4EC 0.9600 . ?
C5E C6E 1.50(14) . ?
C5E H5EA 0.9700 . ?
C5E H5EB 0.9700 . ?
C6E C7E 1.51(15) . ?
C6E H6EA 0.9700 . ?
C6E H6EB 0.9700 . ?
C7E C8E 1.39(18) . ?
C7E H7EA 0.9700 . ?
C7E H7EB 0.9700 . ?
C8E H8EA 0.9600 . ?
C8E H8EB 0.9600 . ?
C8E H8EC 0.9600 . ?
C5F C6F 1.47(15) . ?
C5F H5FA 0.9700 . ?
C5F H5FB 0.9700 . ?
C6F C7F 1.47(15) . ?
C6F H6FA 0.9700 . ?
C6F H6FB 0.9700 . ?
C7F C8F 1.43(17) . ?
C7F H7FA 0.9300 . ?
C8F H8FA 0.9600 . ?
C8F H8FB 0.9600 . ?
C8F H8FC 0.9600 . ?
C9E C10E 1.55(13) . ?
C9E H9EA 0.9700 . ?
C9E H9EB 0.9700 . ?
C10E C11E 1.49(15) . ?
C10E C12E 2.0(2) . ?
C10E H10F 0.9601 . ?
C10E H10E 0.9599 . ?
C11E C12E 1.39(17) . ?
C11E H11F 0.9700 . ?
C11E H11G 0.9700 . ?
C12E H12B 0.9600 . ?
C12E H12C 0.9600 . ?
C12E H12D 0.9600 . ?
C9F C10F 1.42(14) . ?
C9F H10F 1.3457 . ?
C9F H9FA 0.9700 . ?
C9F H9FB 0.9700 . ?
C10F C11F 1.53(15) . ?
C10F H10E 1.5456 . ?
C10F H10G 0.9700 . ?
C10F H10H 0.9700 . ?
C11F C12F 1.42(16) . ?
C11F H11H 0.9700 . ?
C11F H11I 0.9700 . ?
C12F H12E 0.9600 . ?
C12F H12F 0.9600 . ?
C12F H12G 0.9600 . ?
C13A C14A 1.46(17) . ?
C13A H13A 0.9700 . ?
C13A H13D 0.9700 . ?
C14A C15A 1.62(16) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C13B C14B 1.43(17) . ?
C13B H13B 0.9700 . ?
C13B H13C 0.9700 . ?
C14B C15A 1.51(16) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15A C16A 1.37(14) . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C9D C10D 1.41(17) . ?
C9D H9DA 0.9700 . ?
C9D H9DB 0.9700 . ?
C10D C11D 1.54(16) . ?
C10D H10I 0.9700 . ?
C10D H10J 0.9700 . ?
C11D C12D 1.42(17) . ?
C11D H11J 0.9700 . ?
C11D H11K 0.9700 . ?
C12D H12H 0.9600 . ?
C12D H12I 0.9600 . ?
C12D H12J 0.9600 . ?
C9C C10C 1.44(15) . ?
C9C H9CA 0.9700 . ?
C9C H9CB 0.9700 . ?
C10C C11C 1.48(17) . ?
C10C H10K 0.9700 . ?
C10C H10L 0.9700 . ?
C11C C12C 1.42(18) . ?
C11C H11L 0.9700 . ?
C11C H11M 0.9700 . ?
C12C H12K 0.9600 . ?
C12C H12L 0.9600 . ?
C12C H12M 0.9600 . ?
C1C C2C 1.42(17) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C2C C3C 1.59(18) . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C3C C4C 1.43(19) . ?
C3C H3CA 0.9700 . ?
C3C H3CB 0.9700 . ?
C4C H4CA 0.9600 . ?
C4C H4CB 0.9600 . ?
C4C H4CC 0.9600 . ?
C5C C6C 1.45(13) . ?
C5C H5CA 0.9700 . ?
C5C H5CB 0.9700 . ?
C6C C7C 1.40(13) . ?
C6C H6CA 0.9700 . ?
C6C H6CB 0.9700 . ?
C7C C8C 1.42(14) . ?
C7C H7CA 0.9700 . ?
C7C H7CB 0.9700 . ?
C8C H8CA 0.9600 . ?
C8C H8CB 0.9600 . ?
C8C H8CC 0.9600 . ?
C1D C2D 1.40(17) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C2D C3D 1.51(18) . ?
C2D H2DA 0.9700 . ?
C2D H2DB 0.9700 . ?
C3D C4D 1.45(18) . ?
C3D H3DA 0.9700 . ?
C3D H3DB 0.9700 . ?
C4D H4DA 0.9600 . ?
C4D H4DB 0.9600 . ?
C4D H4DC 0.9600 . ?
C8D C7D 1.53(18) . ?
C8D H8DA 0.9600 . ?
C8D H8DB 0.9600 . ?
C8D H8DC 0.9600 . ?
C5D C6D 1.43(12) . ?
C5D H5DA 0.9700 . ?
C5D H5DB 0.9700 . ?
C6D C7D 1.35(17) . ?
C6D H6DA 0.9700 . ?
C6D H6DB 0.9700 . ?
C7D H7DA 0.9700 . ?
C7D H7DB 0.9700 . ?
C17A C18A 1.42(13) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C18A C19A 1.48(16) . ?
C18A H18B 0.9700 . ?
C18A H18C 0.9700 . ?
C18A H18E 1.3200 . ?
C19A C20A 1.47(18) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C18B C19B 1.52(16) . ?
C18B H18D 0.9700 . ?
C18B H18E 0.9699 . ?
C19B C20B 1.42(18) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?

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
C5B Sn1 C9B 101(6) . . ?
C5B Sn1 C4A 133(4) . . ?
C9B Sn1 C4A 119(5) . . ?
C5B Sn1 O2 99(5) . . ?
C9B Sn1 O2 95(4) . . ?
C4A Sn1 O2 99.5(19) . . ?
C5B Sn1 C5A 24(5) . . ?
C9B Sn1 C5A 123(6) . . ?
C4A Sn1 C5A 109(4) . . ?
O2 Sn1 C5A 104(4) . . ?
C5B Sn1 C9A 117(5) . . ?
C9B Sn1 C9A 16(6) . . ?
C4A Sn1 C9A 105(4) . . ?
O2 Sn1 C9A 91(4) . . ?
C5A Sn1 C9A 139(5) . . ?
C13A Sn2 O4 97(4) . . ?
C13A Sn2 C74 126(5) . . ?
O4 Sn2 C74 104.6(19) . . ?
C13A Sn2 C17A 110(5) . . ?
O4 Sn2 C17A 92(2) . . ?
C74 Sn2 C17A 118(3) . . ?
C13A Sn2 C13B 20(6) . . ?
O4 Sn2 C13B 99(5) . . ?
C74 Sn2 C13B 107(4) . . ?
C17A Sn2 C13B 130(4) . . ?
C9C Sn3 C1C 109(6) . . ?
C9C Sn3 O8 102(4) . . ?
C1C Sn3 O8 102(6) . . ?
C9C Sn3 C5C 118(5) . . ?
C1C Sn3 C5C 127(6) . . ?
O8 Sn3 C5C 92(4) . . ?
C9C Sn3 C5D 135(5) . . ?
C1C Sn3 C5D 110(6) . . ?
O8 Sn3 C5D 90(4) . . ?
C5C Sn3 C5D 18(5) . . ?
C9C Sn3 C1D 126(5) . . ?
C1C Sn3 C1D 18(7) . . ?
O8 Sn3 C1D 91(6) . . ?
C5C Sn3 C1D 114(5) . . ?
C5D Sn3 C1D 96(5) . . ?
C9C Sn3 C9D 30(5) . . ?
C1C Sn3 C9D 139(6) . . ?
O8 Sn3 C9D 89(4) . . ?
C5C Sn3 C9D 92(5) . . ?
C5D Sn3 C9D 109(5) . . ?
C1D Sn3 C9D 154(6) . . ?
C9F Sn4 O6 98(4) . . ?
C9F Sn4 C1E 130(4) . . ?
O6 Sn4 C1E 98(2) . . ?
C9F Sn4 C5E 90(5) . . ?
O6 Sn4 C5E 94(4) . . ?
C1E Sn4 C5E 136(4) . . ?
C9F Sn4 C5F 120(5) . . ?
O6 Sn4 C5F 90(3) . . ?
C1E Sn4 C5F 107(4) . . ?
C5E Sn4 C5F 30(4) . . ?
C9F Sn4 C9E 23(4) . . ?
O6 Sn4 C9E 105(3) . . ?
C1E Sn4 C9E 107(3) . . ?
C5E Sn4 C9E 112(4) . . ?
C5F Sn4 C9E 141(4) . . ?
C23 N1 C13 122(4) . . ?
C23 N1 C15 121(4) . . ?
C13 N1 C15 118(3) . . ?
C33 N4 C6 120(4) . . ?
C33 N4 C51 122(4) . . ?
C6 N4 C51 117(3) . . ?
C34 N6 C21 121(4) . . ?
C34 N6 C10 119(4) . . ?
C21 N6 C10 119(3) . . ?
C39 N8 C30 121(4) . . ?
C39 N8 C72 117(4) . . ?
C30 N8 C72 122(4) . . ?
C41 O2 Sn1 115(3) . . ?
C26 O4 Sn2 118(3) . . ?
C42 O6 Sn4 120(3) . . ?
C48 O8 Sn3 120(3) . . ?
C12 C1 C11 116(3) . . ?
C12 C1 C7 126(4) . . ?
C11 C1 C7 117(4) . . ?
C36 C2 C8 130(4) . . ?
C36 C2 H2A 114.9 . . ?
C8 C2 H2A 114.9 . . ?
C14 C3 C50 132(4) . . ?
C14 C3 H3A 113.8 . . ?
C50 C3 H3A 113.8 . . ?
C7 C4 C9 124(4) . . ?
C7 C4 C26 119(4) . . ?
C9 C4 C26 117(4) . . ?
C31 C5 C8 122(4) . . ?
C31 C5 H5A 118.8 . . ?
C8 C5 H5A 118.8 . . ?
C44 C6 C18 118(4) . . ?
C44 C6 N4 121(4) . . ?
C18 C6 N4 121(4) . . ?
C4 C7 C1 132(4) . . ?
C4 C7 H7A 114.0 . . ?
C1 C7 H7A 114.0 . . ?
C54 C8 C5 117(4) . . ?
C54 C8 C2 118(4) . . ?
C5 C8 C2 125(4) . . ?
N3 C9 C4 178(5) . . ?
C58 C10 C76 118(5) . . ?
C58 C10 N6 121(4) . . ?
C76 C10 N6 121(4) . . ?
C27 C11 C1 123(4) . . ?
C27 C11 H11E 118.5 . . ?
C1 C11 H11E 118.5 . . ?
C25 C12 C1 123(4) . . ?
C25 C12 H12A 118.7 . . ?
C1 C12 H12A 118.7 . . ?
C45 C13 C40 121(5) . . ?
C45 C13 N1 119(4) . . ?
C40 C13 N1 120(4) . . ?
C3 C14 C19 124(4) . . ?
C3 C14 C41 121(4) . . ?
C19 C14 C41 116(4) . . ?
C22 C15 C55 119(5) . . ?
C22 C15 N1 122(4) . . ?
C55 C15 N1 119(4) . . ?
C24 C16 C20 124(4) . . ?
C24 C16 C48 119(4) . . ?
C20 C16 C48 117(4) . . ?
N7 C17 C36 178(5) . . ?
C62 C18 C6 121(5) . . ?
C62 C18 H18A 119.6 . . ?
C6 C18 H18A 119.5 . . ?
N2 C19 C14 178(6) . . ?
N5 C20 C16 177(6) . . ?
C53 C21 C56 119(4) . . ?
C53 C21 N6 120(4) . . ?
C56 C21 N6 120(4) . . ?
C15 C22 C70 120(5) . . ?
C15 C22 H22A 119.9 . . ?
C70 C22 H22A 119.9 . . ?
C68 C23 N1 123(4) . . ?
C68 C23 C32 117(4) . . ?
N1 C23 C32 120(4) . . ?
C16 C24 C29 131(4) . . ?
C16 C24 H24A 114.3 . . ?
C29 C24 H24A 114.3 . . ?
C12 C25 C33 120(4) . . ?
C12 C25 H25A 119.9 . . ?
C33 C25 H25A 119.9 . . ?
O3 C26 O4 126(4) . . ?
O3 C26 C4 122(4) . . ?
O4 C26 C4 112(4) . . ?
C11 C27 C33 120(4) . . ?
C11 C27 H27A 120.1 . . ?
C33 C27 H27A 120.1 . . ?
C32 C28 C50 122(4) . . ?
C32 C28 H28A 119.1 . . ?
C50 C28 H28A 119.1 . . ?
C37 C29 C35 116(4) . . ?
C37 C29 C24 119(4) . . ?
C35 C29 C24 125(4) . . ?
C31 C30 C57 119(4) . . ?
C31 C30 N8 123(4) . . ?
C57 C30 N8 118(5) . . ?
C5 C31 C30 121(4) . . ?
C5 C31 H31A 119.6 . . ?
C30 C31 H31A 119.6 . . ?
C28 C32 C23 121(4) . . ?
C28 C32 H32A 119.3 . . ?
C23 C32 H32A 119.3 . . ?
N4 C33 C27 121(4) . . ?
N4 C33 C25 121(4) . . ?
C27 C33 C25 118(4) . . ?
C38 C34 N6 123(4) . . ?
C38 C34 C47 118(4) . . ?
N6 C34 C47 119(4) . . ?
C47 C35 C29 121(4) . . ?
C47 C35 H35A 119.7 . . ?
C29 C35 H35A 119.6 . . ?
C2 C36 C17 124(4) . . ?
C2 C36 C42 120(4) . . ?
C17 C36 C42 116(4) . . ?
C38 C37 C29 124(4) . . ?
C38 C37 H37A 118.0 . . ?
C29 C37 H37A 118.0 . . ?
C37 C38 C34 119(4) . . ?
C37 C38 H38A 120.4 . . ?
C34 C38 H38A 120.4 . . ?
N8 C39 C69 122(5) . . ?
N8 C39 C67 124(5) . . ?
C69 C39 C67 114(6) . . ?
C13 C40 C85 120(6) . . ?
C13 C40 H40A 120.0 . . ?
C85 C40 H40A 120.0 . . ?
O1 C41 O2 125(4) . . ?
O1 C41 C14 120(4) . . ?
O2 C41 C14 115(4) . . ?
O7 C42 O6 126(4) . . ?
O7 C42 C36 121(4) . . ?
O6 C42 C36 113(3) . . ?
C51 C43 C79 123(5) . . ?
C51 C43 H43A 118.7 . . ?
C79 C43 H43A 118.7 . . ?
C6 C44 C78 119(5) . . ?
C6 C44 H44A 120.5 . . ?
C78 C44 H44A 120.5 . . ?
C13 C45 C86 121(6) . . ?
C13 C45 H45A 119.7 . . ?
C86 C45 H45A 119.7 . . ?
C35 C47 C34 122(4) . . ?
C35 C47 H47A 119.0 . . ?
C34 C47 H47A 119.1 . . ?
O5 C48 O8 125(5) . . ?
O5 C48 C16 123(5) . . ?
O8 C48 C16 112(4) . . ?
C51 C49 C80 122(6) . . ?
C51 C49 H49A 119.0 . . ?
C80 C49 H49A 118.9 . . ?
C28 C50 C59 117(4) . . ?
C28 C50 C3 125(4) . . ?
C59 C50 C3 117(4) . . ?
C43 C51 C49 118(5) . . ?
C43 C51 N4 121(4) . . ?
C49 C51 N4 120(5) . . ?
C78 C52 C62 118(5) . . ?
C78 C52 H52A 120.9 . . ?
C62 C52 H52A 120.9 . . ?
C21 C53 C82 119(5) . . ?
C21 C53 H53A 120.6 . . ?
C82 C53 H53A 120.6 . . ?
C8 C54 C57 120(5) . . ?
C8 C54 H54A 119.8 . . ?
C57 C54 H54A 119.8 . . ?
C87 C55 C15 121(5) . . ?
C87 C55 H55A 119.8 . . ?
C15 C55 H55A 119.7 . . ?
C66 C56 C21 120(5) . . ?
C66 C56 H56A 119.9 . . ?
C21 C56 H56A 119.9 . . ?
C30 C57 C54 120(5) . . ?
C30 C57 H57A 120.2 . . ?
C54 C57 H57A 120.2 . . ?
C10 C58 C83 121(5) . . ?
C10 C58 H58A 119.7 . . ?
C83 C58 H58A 119.7 . . ?
C68 C59 C50 122(4) . . ?
C68 C59 H59A 119.2 . . ?
C50 C59 H59A 119.2 . . ?
C3A C4A Sn1 110(5) . . ?
C3A C4A H4AA 109.7 . . ?
Sn1 C4A H4AA 109.7 . . ?
C3A C4A H4AB 109.7 . . ?
Sn1 C4A H4AB 109.7 . . ?
H4AA C4A H4AB 108.2 . . ?
C87 C61 C70 120(6) . . ?
C87 C61 H61A 120.1 . . ?
C70 C61 H61A 120.2 . . ?
C18 C62 C52 121(5) . . ?
C18 C62 H62A 119.3 . . ?
C52 C62 H62A 119.3 . . ?
C1B C64 C73 110(7) . . ?
C1B C64 H64A 109.6 . . ?
C73 C64 H64A 109.6 . . ?
C1B C64 H64B 109.6 . . ?
C73 C64 H64B 109.6 . . ?
H64A C64 H64B 108.2 . . ?
C77 C66 C56 120(6) . . ?
C77 C66 H66A 119.9 . . ?
C56 C66 H66A 119.9 . . ?
C39 C67 C92 121(6) . . ?
C39 C67 H67A 119.3 . . ?
C92 C67 H67A 119.4 . . ?
C59 C68 C23 121(4) . . ?
C59 C68 H68A 119.6 . . ?
C23 C68 H68A 119.6 . . ?
C39 C69 C90 127(6) . . ?
C39 C69 H69A 116.4 . . ?
C90 C69 H69A 116.4 . . ?
C61 C70 C22 120(6) . . ?
C61 C70 H70A 119.8 . . ?
C22 C70 H70A 119.9 . . ?
C46 C71 C76 121(6) . . ?
C46 C71 H71A 119.3 . . ?
C76 C71 H71A 119.3 . . ?
C94 C72 C95 122(6) . . ?
C94 C72 N8 123(5) . . ?
C95 C72 N8 115(5) . . ?
C74 C73 C64 115(6) . . ?
C74 C73 H73A 108.5 . . ?
C64 C73 H73A 108.5 . . ?
C74 C73 H73B 108.4 . . ?
C64 C73 H73B 108.4 . . ?
H73A C73 H73B 107.5 . . ?
C73 C74 Sn2 123(4) . . ?
C73 C74 H74A 106.6 . . ?
Sn2 C74 H74A 106.6 . . ?
C73 C74 H74B 106.6 . . ?
Sn2 C74 H74B 106.6 . . ?
H74A C74 H74B 106.6 . . ?
C92 C75 C90 118(7) . . ?
C92 C75 H75A 121.2 . . ?
C90 C75 H75A 121.3 . . ?
C10 C76 C71 120(5) . . ?
C10 C76 H76A 120.2 . . ?
C71 C76 H76A 120.2 . . ?
C82 C77 C66 120(6) . . ?
C82 C77 H77A 120.0 . . ?
C66 C77 H77A 120.0 . . ?
C52 C78 C44 122(6) . . ?
C52 C78 H78A 118.8 . . ?
C44 C78 H78A 118.8 . . ?
C60 C79 C43 118(6) . . ?
C60 C79 H79A 120.8 . . ?
C43 C79 H79A 120.8 . . ?
C49 C80 C60 119(5) . . ?
C49 C80 H80A 120.5 . . ?
C60 C80 H80A 120.4 . . ?
C94 C81 C91 115(8) . . ?
C94 C81 H81A 122.6 . . ?
C91 C81 H81A 122.7 . . ?
C77 C82 C53 122(6) . . ?
C77 C82 H82A 119.1 . . ?
C53 C82 H82A 119.1 . . ?
C46 C83 C58 122(6) . . ?
C46 C83 H83A 118.8 . . ?
C58 C83 H83A 118.8 . . ?
C83 C46 C71 118(6) . . ?
C83 C46 H46A 121.0 . . ?
C71 C46 H46A 121.0 . . ?
C79 C60 C80 119(6) . . ?
C79 C60 H60A 120.3 . . ?
C80 C60 H60A 120.3 . . ?
C93 C95 C72 117(6) . . ?
C93 C95 H95A 121.6 . . ?
C72 C95 H95A 121.7 . . ?
C61 C87 C55 120(6) . . ?
C61 C87 H87A 120.0 . . ?
C55 C87 H87A 119.9 . . ?
C72 C94 C81 121(7) . . ?
C72 C94 H94A 119.6 . . ?
C81 C94 H94A 119.6 . . ?
C45 C86 C84 118(7) . . ?
C45 C86 H86A 121.1 . . ?
C84 C86 H86A 121.1 . . ?
C84 C85 C40 119(7) . . ?
C84 C85 H85A 120.5 . . ?
C40 C85 H85A 120.5 . . ?
C85 C84 C86 122(7) . . ?
C85 C84 H84A 119.2 . . ?
C86 C84 H84A 119.2 . . ?
C91 C93 C95 122(8) . . ?
C91 C93 H93A 118.8 . . ?
C95 C93 H93A 118.9 . . ?
C75 C92 C67 123(7) . . ?
C75 C92 H92A 118.8 . . ?
C67 C92 H92A 118.7 . . ?
C93 C91 C81 123(7) . . ?
C93 C91 H91A 118.4 . . ?
C81 C91 H91A 118.3 . . ?
C69 C90 C75 117(7) . . ?
C69 C90 H90A 121.5 . . ?
C75 C90 H90A 121.4 . . ?
C10A C9A Sn1 106(10) . . ?
C10A C9A H9AA 110.6 . . ?
Sn1 C9A H9AA 110.6 . . ?
C10A C9A H9AB 110.6 . . ?
Sn1 C9A H9AB 110.6 . . ?
H9AA C9A H9AB 108.7 . . ?
C11A C10A C9A 137(10) . . ?
C11A C10A H10A 102.9 . . ?
C9A C10A H10A 102.9 . . ?
C11A C10A H10B 102.9 . . ?
C9A C10A H10B 102.9 . . ?
H10A C10A H10B 105.1 . . ?
C12A C11A C10A 106(10) . . ?
C12A C11A H11A 110.4 . . ?
C10A C11A H11A 110.5 . . ?
C12A C11A H11D 110.6 . . ?
C10A C11A H11D 110.5 . . ?
H11A C11A H11D 108.7 . . ?
C10B C9B Sn1 129(10) . . ?
C10B C9B H9BA 105.2 . . ?
Sn1 C9B H9BA 105.2 . . ?
C10B C9B H9BB 105.0 . . ?
Sn1 C9B H9BB 105.1 . . ?
H9BA C9B H9BB 105.9 . . ?
C9B C10B C11B 112(10) . . ?
C9B C10B H10C 109.2 . . ?
C11B C10B H10C 109.2 . . ?
C9B C10B H10D 109.3 . . ?
C11B C10B H10D 109.3 . . ?
H10C C10B H10D 108.0 . . ?
C12A C11B C10B 108(10) . . ?
C12A C11B H11B 110.1 . . ?
C10B C11B H11B 110.0 . . ?
C12A C11B H11C 110.1 . . ?
C10B C11B H11C 110.1 . . ?
H11B C11B H11C 108.4 . . ?
C11A C12A C11B 79(10) . . ?
C6A C5A Sn1 111(10) . . ?
C6A C5A H5AA 109.5 . . ?
Sn1 C5A H5AA 109.6 . . ?
C6A C5A H5AB 109.5 . . ?
Sn1 C5A H5AB 109.5 . . ?
H5AA C5A H5AB 108.1 . . ?
C6A C5A H6BA 86.4 . . ?
Sn1 C5A H6BA 133.6 . . ?
H5AA C5A H6BA 104.0 . . ?
H5AB C5A H6BA 27.3 . . ?
C6A C5A H6BB 107.9 . . ?
Sn1 C5A H6BB 133.6 . . ?
H5AA C5A H6BB 31.1 . . ?
H5AB C5A H6BB 80.1 . . ?
H6BA C5A H6BB 73.0 . . ?
C5A C6A C7A 105(10) . . ?
C5A C6A H6AA 110.7 . . ?
C7A C6A H6AA 110.8 . . ?
C5A C6A H6AB 110.7 . . ?
C7A C6A H6AB 110.7 . . ?
H6AA C6A H6AB 108.8 . . ?
C6B C5B Sn1 123(10) . . ?
C6B C5B H5BA 106.6 . . ?
Sn1 C5B H5BA 106.5 . . ?
C6B C5B H5BB 106.5 . . ?
Sn1 C5B H5BB 106.5 . . ?
H5BA C5B H5BB 106.5 . . ?
C5B C6B C7A 106(10) . . ?
C5B C6B H6BA 107.9 . . ?
C7A C6B H6BA 97.4 . . ?
C5B C6B H6BB 121.9 . . ?
C7A C6B H6BB 112.9 . . ?
H6BA C6B H6BB 108.2 . . ?
C8A C7A C6A 120(10) . . ?
C8A C7A C6B 98(10) . . ?
C6A C7A C6B 48(8) . . ?
C7A C8A H8AA 119.9 . . ?
C7A C8A H8AB 101.2 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 106.8 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C1E C2E C3E 119(9) . . ?
C1E C2E H2EA 107.5 . . ?
C3E C2E H2EA 107.5 . . ?
C1E C2E H2EB 107.5 . . ?
C3E C2E H2EB 107.5 . . ?
H2EA C2E H2EB 107.0 . . ?
C64 C1B H1BA 109.5 . . ?
C64 C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C64 C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C4E C3E C2E 107(10) . . ?
C4E C3E H3EA 110.3 . . ?
C2E C3E H3EA 110.2 . . ?
C4E C3E H3EB 110.2 . . ?
C2E C3E H3EB 110.3 . . ?
H3EA C3E H3EB 108.5 . . ?
C2A C3A C4A 119(10) . . ?
C2A C3A H3AA 107.4 . . ?
C4A C3A H3AA 107.4 . . ?
C2A C3A H3AB 107.4 . . ?
C4A C3A H3AB 107.4 . . ?
H3AA C3A H3AB 107.0 . . ?
C3A C2A C1A 110(10) . . ?
C3A C2A H2AA 109.6 . . ?
C1A C2A H2AA 109.6 . . ?
C3A C2A H2AB 109.6 . . ?
C1A C2A H2AB 109.6 . . ?
H2AA C2A H2AB 108.1 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2E C1E Sn4 123(6) . . ?
C2E C1E H1EA 106.5 . . ?
Sn4 C1E H1EA 106.6 . . ?
C2E C1E H1EB 106.6 . . ?
Sn4 C1E H1EB 106.6 . . ?
H1EA C1E H1EB 106.5 . . ?
C3E C4E H4EA 109.5 . . ?
C3E C4E H4EB 109.4 . . ?
H4EA C4E H4EB 109.5 . . ?
C3E C4E H4EC 109.5 . . ?
H4EA C4E H4EC 109.5 . . ?
H4EB C4E H4EC 109.5 . . ?
C6E C5E Sn4 119(9) . . ?
C6E C5E H5EA 107.7 . . ?
Sn4 C5E H5EA 107.7 . . ?
C6E C5E H5EB 107.6 . . ?
Sn4 C5E H5EB 107.7 . . ?
H5EA C5E H5EB 107.1 . . ?
C5E C6E C7E 129(10) . . ?
C5E C6E H6EA 105.1 . . ?
C7E C6E H6EA 105.1 . . ?
C5E C6E H6EB 105.1 . . ?
C7E C6E H6EB 105.1 . . ?
H6EA C6E H6EB 105.9 . . ?
C8E C7E C6E 124(10) . . ?
C8E C7E H7EA 106.2 . . ?
C6E C7E H7EA 106.3 . . ?
C8E C7E H7EB 106.2 . . ?
C6E C7E H7EB 106.2 . . ?
H7EA C7E H7EB 106.4 . . ?
C7E C8E H8EA 109.5 . . ?
C7E C8E H8EB 109.5 . . ?
H8EA C8E H8EB 109.5 . . ?
C7E C8E H8EC 109.4 . . ?
H8EA C8E H8EC 109.5 . . ?
H8EB C8E H8EC 109.5 . . ?
C6F C5F Sn4 116(9) . . ?
C6F C5F H5FA 108.4 . . ?
Sn4 C5F H5FA 108.3 . . ?
C6F C5F H5FB 108.3 . . ?
Sn4 C5F H5FB 108.3 . . ?
H5FA C5F H5FB 107.4 . . ?
C7F C6F C5F 129(10) . . ?
C7F C6F H6FA 105.2 . . ?
C5F C6F H6FA 105.2 . . ?
C7F C6F H6FB 105.1 . . ?
C5F C6F H6FB 105.1 . . ?
H6FA C6F H6FB 105.9 . . ?
C8F C7F C6F 130(10) . . ?
C8F C7F H7FA 115.2 . . ?
C6F C7F H7FA 115.1 . . ?
C7F C8F H8FA 109.4 . . ?
C7F C8F H8FB 109.4 . . ?
H8FA C8F H8FB 109.5 . . ?
C7F C8F H8FC 109.5 . . ?
H8FA C8F H8FC 109.5 . . ?
H8FB C8F H8FC 109.5 . . ?
C10E C9E Sn4 110(7) . . ?
C10E C9E H9EA 109.6 . . ?
Sn4 C9E H9EA 109.7 . . ?
C10E C9E H9EB 109.7 . . ?
Sn4 C9E H9EB 109.7 . . ?
H9EA C9E H9EB 108.2 . . ?
C11E C10E C9E 112(10) . . ?
C11E C10E C12E 43(7) . . ?
C9E C10E C12E 152(10) . . ?
C11E C10E H10F 112.5 . . ?
C9E C10E H10F 105.7 . . ?
C12E C10E H10F 80.8 . . ?
C11E C10E H10E 107.8 . . ?
C9E C10E H10E 110.0 . . ?
C12E C10E H10E 92.3 . . ?
H10F C10E H10E 109.1 . . ?
C12E C11E C10E 89(10) . . ?
C12E C11E H11F 113.7 . . ?
C10E C11E H11F 113.7 . . ?
C12E C11E H11G 113.7 . . ?
C10E C11E H11G 113.8 . . ?
H11F C11E H11G 111.0 . . ?
C11E C12E C10E 47(9) . . ?
C11E C12E H12B 109.5 . . ?
C10E C12E H12B 156.6 . . ?
C11E C12E H12C 109.5 . . ?
C10E C12E H12C 83.3 . . ?
H12B C12E H12C 109.5 . . ?
C11E C12E H12D 109.5 . . ?
C10E C12E H12D 83.1 . . ?
H12B C12E H12D 109.5 . . ?
H12C C12E H12D 109.5 . . ?
C10F C9F Sn4 128(10) . . ?
C10F C9F H10F 83.0 . . ?
Sn4 C9F H10F 133.7 . . ?
C10F C9F H9FA 105.2 . . ?
Sn4 C9F H9FA 105.2 . . ?
H10F C9F H9FA 95.5 . . ?
C10F C9F H9FB 105.3 . . ?
Sn4 C9F H9FB 105.2 . . ?
H10F C9F H9FB 28.5 . . ?
H9FA C9F H9FB 106.0 . . ?
C9F C10F C11F 144(10) . . ?
C9F C10F H10E 77.9 . . ?
C11F C10F H10E 105.1 . . ?
C9F C10F H10G 100.9 . . ?
C11F C10F H10G 100.9 . . ?
H10E C10F H10G 135.1 . . ?
C9F C10F H10H 100.8 . . ?
C11F C10F H10H 100.7 . . ?
H10E C10F H10H 35.2 . . ?
H10G C10F H10H 104.4 . . ?
C12F C11F C10F 120(10) . . ?
C12F C11F H11H 107.3 . . ?
C10F C11F H11H 107.2 . . ?
C12F C11F H11I 107.3 . . ?
C10F C11F H11I 107.2 . . ?
H11H C11F H11I 106.9 . . ?
C11F C12F H12E 109.5 . . ?
C11F C12F H12F 109.5 . . ?
H12E C12F H12F 109.5 . . ?
C11F C12F H12G 109.5 . . ?
H12E C12F H12G 109.5 . . ?
H12F C12F H12G 109.5 . . ?
C14A C13A Sn2 113(10) . . ?
C14A C13A H13A 108.9 . . ?
Sn2 C13A H13A 109.0 . . ?
C14A C13A H13D 109.1 . . ?
Sn2 C13A H13D 109.0 . . ?
H13A C13A H13D 107.8 . . ?
C13A C14A C15A 107(10) . . ?
C13A C14A H14A 110.5 . . ?
C15A C14A H14A 110.5 . . ?
C13A C14A H14B 110.3 . . ?
C15A C14A H14B 110.4 . . ?
H14A C14A H14B 108.6 . . ?
C14B C13B Sn2 105(10) . . ?
C14B C13B H13B 110.6 . . ?
Sn2 C13B H13B 110.7 . . ?
C14B C13B H13C 110.9 . . ?
Sn2 C13B H13C 110.7 . . ?
H13B C13B H13C 108.8 . . ?
C13B C14B C15A 103(10) . . ?
C13B C14B H14C 111.3 . . ?
C15A C14B H14C 111.2 . . ?
C13B C14B H14D 111.1 . . ?
C15A C14B H14D 111.0 . . ?
H14C C14B H14D 109.1 . . ?
C16A C15A C14B 118(10) . . ?
C16A C15A C14A 101(10) . . ?
C14B C15A C14A 48(9) . . ?
C15A C16A H16A 109.4 . . ?
C15A C16A H16B 109.6 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.4 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C10D C9D Sn3 111(10) . . ?
C10D C9D H9DA 109.7 . . ?
Sn3 C9D H9DA 109.5 . . ?
C10D C9D H9DB 109.0 . . ?
Sn3 C9D H9DB 109.4 . . ?
H9DA C9D H9DB 108.1 . . ?
C9D C10D C11D 99(10) . . ?
C9D C10D H10I 111.5 . . ?
C11D C10D H10I 111.8 . . ?
C9D C10D H10J 112.3 . . ?
C11D C10D H10J 112.3 . . ?
H10I C10D H10J 109.7 . . ?
C12D C11D C10D 109(10) . . ?
C12D C11D H11J 110.0 . . ?
C10D C11D H11J 110.1 . . ?
C12D C11D H11K 109.7 . . ?
C10D C11D H11K 110.1 . . ?
H11J C11D H11K 108.3 . . ?
C11D C12D H12H 109.7 . . ?
C11D C12D H12I 109.3 . . ?
H12H C12D H12I 109.5 . . ?
C11D C12D H12J 109.5 . . ?
H12H C12D H12J 109.5 . . ?
H12I C12D H12J 109.5 . . ?
C10C C9C Sn3 125(10) . . ?
C10C C9C H9CA 106.5 . . ?
Sn3 C9C H9CA 106.2 . . ?
C10C C9C H9CB 105.9 . . ?
Sn3 C9C H9CB 106.2 . . ?
H9CA C9C H9CB 106.3 . . ?
C9C C10C C11C 136(10) . . ?
C9C C10C H10K 103.0 . . ?
C11C C10C H10K 102.8 . . ?
C9C C10C H10L 103.5 . . ?
C11C C10C H10L 103.4 . . ?
H10K C10C H10L 105.2 . . ?
C12C C11C C10C 145(10) . . ?
C12C C11C H11L 100.8 . . ?
C10C C11C H11L 100.5 . . ?
C12C C11C H11M 100.8 . . ?
C10C C11C H11M 100.7 . . ?
H11L C11C H11M 104.4 . . ?
C11C C12C H12K 109.5 . . ?
C11C C12C H12L 109.5 . . ?
H12K C12C H12L 109.5 . . ?
C11C C12C H12M 109.4 . . ?
H12K C12C H12M 109.5 . . ?
H12L C12C H12M 109.5 . . ?
C2C C1C Sn3 111(10) . . ?
C2C C1C H1CA 109.5 . . ?
Sn3 C1C H1CA 109.6 . . ?
C2C C1C H1CB 109.5 . . ?
Sn3 C1C H1CB 109.6 . . ?
H1CA C1C H1CB 108.1 . . ?
C1C C2C C3C 109(10) . . ?
C1C C2C H2CA 109.9 . . ?
C3C C2C H2CA 109.9 . . ?
C1C C2C H2CB 109.8 . . ?
C3C C2C H2CB 110.2 . . ?
H2CA C2C H2CB 108.3 . . ?
C4C C3C C2C 105(10) . . ?
C4C C3C H3CA 111.0 . . ?
C2C C3C H3CA 110.8 . . ?
C4C C3C H3CB 110.3 . . ?
C2C C3C H3CB 110.5 . . ?
H3CA C3C H3CB 108.7 . . ?
C3C C4C H4CA 109.4 . . ?
C3C C4C H4CB 109.1 . . ?
H4CA C4C H4CB 109.5 . . ?
C3C C4C H4CC 109.9 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
C6C C5C Sn3 120(9) . . ?
C6C C5C H5CA 107.4 . . ?
Sn3 C5C H5CA 107.3 . . ?
C6C C5C H5CB 107.3 . . ?
Sn3 C5C H5CB 107.3 . . ?
H5CA C5C H5CB 106.9 . . ?
C7C C6C C5C 136(10) . . ?
C7C C6C H6CA 103.5 . . ?
C5C C6C H6CA 103.3 . . ?
C7C C6C H6CB 103.0 . . ?
C5C C6C H6CB 103.3 . . ?
H6CA C6C H6CB 105.2 . . ?
C6C C7C C8C 123(10) . . ?
C6C C7C H7CA 106.3 . . ?
C8C C7C H7CA 106.1 . . ?
C6C C7C H7CB 106.8 . . ?
C8C C7C H7CB 107.1 . . ?
H7CA C7C H7CB 106.6 . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.0 . . ?
H8CA C8C H8CB 109.5 . . ?
C7C C8C H8CC 110.0 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C2D C1D Sn3 128(10) . . ?
C2D C1D H1DA 105.4 . . ?
Sn3 C1D H1DA 105.4 . . ?
C2D C1D H1DB 105.4 . . ?
Sn3 C1D H1DB 105.3 . . ?
H1DA C1D H1DB 106.0 . . ?
C1D C2D C3D 111(10) . . ?
C1D C2D H2DA 109.5 . . ?
C3D C2D H2DA 109.3 . . ?
C1D C2D H2DB 109.5 . . ?
C3D C2D H2DB 109.6 . . ?
H2DA C2D H2DB 108.1 . . ?
C4D C3D C2D 112(10) . . ?
C4D C3D H3DA 109.3 . . ?
C2D C3D H3DA 109.4 . . ?
C4D C3D H3DB 109.1 . . ?
C2D C3D H3DB 109.2 . . ?
H3DA C3D H3DB 107.9 . . ?
C3D C4D H4DA 109.6 . . ?
C3D C4D H4DB 109.3 . . ?
H4DA C4D H4DB 109.5 . . ?
C3D C4D H4DC 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
C7D C8D H8DA 109.4 . . ?
C7D C8D H8DB 109.4 . . ?
H8DA C8D H8DB 109.5 . . ?
C7D C8D H8DC 109.6 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
C6D C5D Sn3 109(10) . . ?
C6D C5D H5DA 109.9 . . ?
Sn3 C5D H5DA 109.9 . . ?
C6D C5D H5DB 109.6 . . ?
Sn3 C5D H5DB 109.9 . . ?
H5DA C5D H5DB 108.3 . . ?
C7D C6D C5D 107(10) . . ?
C7D C6D H6DA 110.2 . . ?
C5D C6D H6DA 110.2 . . ?
C7D C6D H6DB 110.3 . . ?
C5D C6D H6DB 110.4 . . ?
H6DA C6D H6DB 108.6 . . ?
C6D C7D C8D 113(10) . . ?
C6D C7D H7DA 109.1 . . ?
C8D C7D H7DA 109.0 . . ?
C6D C7D H7DB 108.8 . . ?
C8D C7D H7DB 109.2 . . ?
H7DA C7D H7DB 107.8 . . ?
C18A C17A Sn2 118(7) . . ?
C18A C17A H17A 107.8 . . ?
Sn2 C17A H17A 107.8 . . ?
C18A C17A H17B 107.8 . . ?
Sn2 C17A H17B 107.8 . . ?
H17A C17A H17B 107.2 . . ?
C17A C18A C19A 120(10) . . ?
C17A C18A H18B 107.2 . . ?
C19A C18A H18B 107.2 . . ?
C17A C18A H18C 107.3 . . ?
C19A C18A H18C 107.2 . . ?
H18B C18A H18C 106.9 . . ?
C17A C18A H18E 93.4 . . ?
C19A C18A H18E 95.4 . . ?
H18B C18A H18E 27.8 . . ?
H18C C18A H18E 134.6 . . ?
C20A C19A C18A 125(10) . . ?
C20A C19A H19A 106.0 . . ?
C18A C19A H19A 106.0 . . ?
C20A C19A H19B 106.0 . . ?
C18A C19A H19B 105.9 . . ?
H19A C19A H19B 106.3 . . ?
C19A C20A H20A 109.4 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19B C18B H18D 104.2 . . ?
C19B C18B H18E 113.8 . . ?
H18D C18B H18E 107.6 . . ?
C20B C19B C18B 109(10) . . ?
C20B C19B H19C 110.0 . . ?
C18B C19B H19C 110.0 . . ?
C20B C19B H19D 109.8 . . ?
C18B C19B H19D 109.8 . . ?
H19C C19B H19D 108.3 . . ?
C19B C20B H20D 109.4 . . ?
C19B C20B H20E 109.4 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.6 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.072
_database_code_depnum_ccdc_archive 'CCDC 871126'
