#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:16:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179658 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/11/4511171.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4511171
loop_
_publ_author_name
'Xie, Yun-Peng'
'Yang, Jin'
'Ma, Jian-Fang'
'Ma, Ji-Cheng'
'Zhang, Lai-Ping'
'Jia, Zhi-Fang'
'Su, Zhong-Min'
_publ_section_title
;
 Tin Alkylarsonate Clusters: C−H···X (X = Cl,
 O, and π) Interaction-Mediated Supramolecular Formation
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3881
_journal_paper_doi               10.1021/cg8008877
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C86 H88 As6 N6 O38 Sn7'
_chemical_formula_weight         3093.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.978(15)
_cell_angle_beta                 113.067(13)
_cell_angle_gamma                104.960(17)
_cell_formula_units_Z            1
_cell_length_a                   13.547(5)
_cell_length_b                   14.799(7)
_cell_length_c                   15.351(5)
_cell_measurement_reflns_used    Total
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     2618.5(19)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25140
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    3.608
_exptl_absorpt_correction_T_max  0.529
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi,T (1995) Program for absorption correction. 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.177
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         11543
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0758P)²+1.7438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                8182
_reflns_number_total             11543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8008877_si_002.cif
_cod_data_source_block           compound-7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2618.5(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511171
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.2234(7) 0.2261(6) -0.0956(5) 0.061(2) Uani 1 1 d .
H1A H 0.2607 0.2344 -0.1378 0.073 Uiso 1 1 calc R
H1B H 0.1664 0.2572 -0.1138 0.073 Uiso 1 1 calc R
C2 C 0.3101(6) 0.2795(5) 0.0073(5) 0.0513(17) Uani 1 1 d .
C3 C 0.2765(7) 0.2999(6) 0.0826(6) 0.064(2) Uani 1 1 d .
H3 H 0.1990 0.2763 0.0665 0.077 Uiso 1 1 calc R
C4 C 0.3520(9) 0.3519(7) 0.1761(7) 0.077(3) Uani 1 1 d .
H4 H 0.3283 0.3652 0.2244 0.092 Uiso 1 1 calc R
C5 C 0.4659(9) 0.3849(7) 0.1975(6) 0.080(3) Uani 1 1 d .
C6 C 0.5056(9) 0.3664(9) 0.1293(8) 0.105(4) Uani 1 1 d .
H6 H 0.5834 0.3878 0.1466 0.126 Uiso 1 1 calc R
C7 C 0.4239(9) 0.3145(8) 0.0341(7) 0.087(3) Uani 1 1 d .
H7 H 0.4479 0.3028 -0.0142 0.104 Uiso 1 1 calc R
C8 C -0.0642(7) -0.1669(6) -0.5800(5) 0.058(2) Uani 1 1 d .
H8A H -0.0235 -0.1049 -0.5845 0.070 Uiso 1 1 calc R
H8B H -0.0361 -0.2156 -0.6017 0.070 Uiso 1 1 calc R
C9 C -0.1882(7) -0.1954(6) -0.6446(5) 0.057(2) Uani 1 1 d .
C10 C -0.2584(8) -0.2927(7) -0.6821(6) 0.067(2) Uani 1 1 d .
H10 H -0.2277 -0.3412 -0.6688 0.081 Uiso 1 1 calc R
C11 C -0.3761(9) -0.3170(8) -0.7404(7) 0.087(3) Uani 1 1 d .
H11 H -0.4241 -0.3821 -0.7638 0.105 Uiso 1 1 calc R
C12 C -0.4202(9) -0.2484(10) -0.7629(7) 0.086(3) Uani 1 1 d .
C13 C -0.3541(8) -0.1521(9) -0.7273(7) 0.080(3) Uani 1 1 d .
H13 H -0.3863 -0.1048 -0.7426 0.096 Uiso 1 1 calc R
C14 C -0.2388(8) -0.1261(7) -0.6682(5) 0.066(2) Uani 1 1 d .
H14 H -0.1931 -0.0603 -0.6433 0.079 Uiso 1 1 calc R
C15 C 0.1335(8) -0.2757(7) 0.0212(6) 0.068(2) Uani 1 1 d .
H15A H 0.1483 -0.3242 -0.0174 0.082 Uiso 1 1 calc R
H15B H 0.2060 -0.2346 0.0773 0.082 Uiso 1 1 calc R
C16 C 0.0545(8) -0.3265(7) 0.0582(7) 0.069(2) Uani 1 1 d .
C17 C 0.0733(14) -0.2928(10) 0.1535(10) 0.117(5) Uani 1 1 d .
H17 H 0.1358 -0.2367 0.1958 0.141 Uiso 1 1 calc R
C18 C 0.001(2) -0.3408(16) 0.1879(15) 0.177(11) Uani 1 1 d .
H18 H 0.0198 -0.3201 0.2546 0.212 Uiso 1 1 calc R
C19 C -0.096(2) -0.4169(18) 0.127(2) 0.200(15) Uani 1 1 d .
C20 C -0.1171(12) -0.4510(12) 0.0325(17) 0.153(8) Uani 1 1 d .
H20 H -0.1814 -0.5060 -0.0092 0.184 Uiso 1 1 calc R
C21 C -0.0460(9) -0.4063(8) -0.0036(10) 0.095(3) Uani 1 1 d .
H21 H -0.0647 -0.4293 -0.0700 0.114 Uiso 1 1 calc R
C22 C -0.2441(6) 0.0009(6) -0.3349(5) 0.0551(19) Uani 1 1 d .
C23 C -0.2933(9) 0.0245(9) -0.2786(8) 0.090(3) Uani 1 1 d .
H23 H -0.2748 0.0068 -0.2203 0.108 Uiso 1 1 calc R
C24 C -0.3706(11) 0.0739(10) -0.3023(12) 0.115(4) Uani 1 1 d .
H24 H -0.4042 0.0883 -0.2620 0.138 Uiso 1 1 calc R
C25 C -0.3948(10) 0.1007(10) -0.3891(13) 0.115(5) Uani 1 1 d .
H25 H -0.4453 0.1343 -0.4075 0.138 Uiso 1 1 calc R
C26 C -0.3468(12) 0.0790(11) -0.4458(11) 0.125(5) Uani 1 1 d .
H26 H -0.3676 0.0951 -0.5051 0.149 Uiso 1 1 calc R
C27 C -0.2661(8) 0.0328(8) -0.4198(7) 0.082(3) Uani 1 1 d .
H27 H -0.2282 0.0235 -0.4576 0.098 Uiso 1 1 calc R
C28 C 0.3286(6) -0.1215(6) -0.2008(6) 0.0535(18) Uani 1 1 d .
C29 C 0.4106(7) -0.1082(8) -0.1068(7) 0.082(3) Uani 1 1 d .
H29 H 0.3925 -0.1026 -0.0542 0.098 Uiso 1 1 calc R
C30 C 0.5217(9) -0.1029(10) -0.0908(10) 0.104(4) Uani 1 1 d .
H30 H 0.5792 -0.0890 -0.0269 0.125 Uiso 1 1 calc R
C31 C 0.5438(10) -0.1180(11) -0.1673(12) 0.119(5) Uani 1 1 d .
H31 H 0.6170 -0.1156 -0.1566 0.142 Uiso 1 1 calc R
C32 C 0.4622(10) -0.1368(11) -0.2614(10) 0.113(4) Uani 1 1 d .
H32 H 0.4787 -0.1500 -0.3144 0.136 Uiso 1 1 calc R
C33 C 0.3559(8) -0.1363(9) -0.2776(7) 0.087(3) Uani 1 1 d .
H33 H 0.3012 -0.1462 -0.3417 0.105 Uiso 1 1 calc R
C34 C -0.1879(6) -0.4348(6) -0.3528(6) 0.0566(19) Uani 1 1 d .
C35 C -0.2113(9) -0.4824(7) -0.2885(8) 0.085(3) Uani 1 1 d .
H35 H -0.1910 -0.4460 -0.2250 0.102 Uiso 1 1 calc R
C36 C -0.2639(12) -0.5825(9) -0.3163(11) 0.109(4) Uani 1 1 d .
H36 H -0.2792 -0.6125 -0.2718 0.131 Uiso 1 1 calc R
C37 C -0.2929(11) -0.6362(8) -0.4063(11) 0.105(4) Uani 1 1 d .
H37 H -0.3276 -0.7037 -0.4244 0.127 Uiso 1 1 calc R
C38 C -0.2718(13) -0.5924(9) -0.4721(10) 0.130(5) Uani 1 1 d .
H38 H -0.2928 -0.6306 -0.5350 0.156 Uiso 1 1 calc R
C39 C -0.2187(10) -0.4901(7) -0.4464(8) 0.099(4) Uani 1 1 d .
H39 H -0.2047 -0.4608 -0.4917 0.119 Uiso 1 1 calc R
C40 C -0.3386(7) -0.2594(7) -0.3886(6) 0.071(2) Uani 1 1 d D
H40A H -0.3781 -0.2224 -0.3663 0.085 Uiso 1 1 calc R
H40B H -0.3639 -0.3244 -0.3821 0.085 Uiso 1 1 calc R
C41 C -0.3726(9) -0.2673(10) -0.4944(7) 0.113(4) Uani 1 1 d D
H41A H -0.4542 -0.2987 -0.5318 0.169 Uiso 1 1 calc R
H41B H -0.3355 -0.3052 -0.5178 0.169 Uiso 1 1 calc R
H41C H -0.3502 -0.2031 -0.5021 0.169 Uiso 1 1 calc R
C42 C 0.1150(9) -0.3525(8) -0.2787(10) 0.107(4) Uani 1 1 d D
H42A H 0.0716 -0.4053 -0.2634 0.128 Uiso 1 1 calc R
H42B H 0.1946 -0.3305 -0.2297 0.128 Uiso 1 1 calc R
C43 C 0.1053(17) -0.3891(14) -0.3793(13) 0.230(12) Uani 1 1 d D
H43A H 0.1341 -0.4419 -0.3807 0.345 Uiso 1 1 calc R
H43B H 0.1493 -0.3371 -0.3941 0.345 Uiso 1 1 calc R
H43C H 0.0264 -0.4119 -0.4277 0.345 Uiso 1 1 calc R
N1 N -0.5432(9) -0.2774(15) -0.8257(9) 0.135(5) Uani 1 1 d .
N2 N -0.218(2) -0.505(2) 0.120(2) 0.115(7) Uiso 0.50 1 d P
N2' N -0.135(2) -0.4344(19) 0.220(2) 0.120(7) Uiso 0.50 1 d P
N3 N 0.5516(10) 0.4447(9) 0.3013(8) 0.125(5) Uani 1 1 d .
O1 O -0.2163(4) -0.2132(3) -0.3241(3) 0.0445(11) Uani 1 1 d .
O2 O 0.0732(4) -0.2745(4) -0.2741(3) 0.0496(11) Uani 1 1 d .
O3 O -0.0012(3) -0.1342(3) -0.2509(3) 0.0387(9) Uani 1 1 d .
O4 O -0.1049(4) -0.2666(4) -0.4433(3) 0.0501(12) Uani 1 1 d .
O5 O 0.1072(4) -0.1165(4) -0.3701(3) 0.0481(11) Uani 1 1 d .
O6 O -0.0946(4) -0.0743(4) -0.4173(3) 0.0506(12) Uani 1 1 d .
O7 O -0.0506(4) -0.2699(4) -0.1558(3) 0.0476(11) Uani 1 1 d .
O8 O 0.1775(4) -0.1398(4) -0.0845(3) 0.0471(11) Uani 1 1 d .
O9 O 0.0457(4) -0.1197(4) 0.0121(3) 0.0494(12) Uani 1 1 d .
O10 O 0.2177(4) 0.0280(4) -0.1596(3) 0.0476(11) Uani 1 1 d .
O11 O 0.0162(4) 0.0698(3) -0.2172(3) 0.0478(11) Uani 1 1 d .
O12 O 0.1331(4) 0.0630(4) -0.0255(3) 0.0472(11) Uani 1 1 d .
O13 O -0.1141(4) -0.0662(4) -0.1478(3) 0.0457(11) Uani 1 1 d .
O14 O -0.5816(11) -0.2207(14) -0.8540(12) 0.233(10) Uani 1 1 d .
O15 O -0.6031(10) -0.3598(14) -0.8434(11) 0.225(9) Uani 1 1 d .
O16' O -0.0889(19) -0.4057(16) 0.2961(17) 0.141(7) Uiso 0.50 1 d P
O16 O -0.271(2) -0.5675(19) 0.0637(18) 0.147(7) Uiso 0.50 1 d P
O17 O -0.2162(18) -0.4681(16) 0.1720(16) 0.240(9) Uiso 1 1 d .
O18 O 0.5155(13) 0.4650(9) 0.3594(7) 0.192(6) Uani 1 1 d .
O19 O 0.6532(9) 0.4683(9) 0.3176(7) 0.198(7) Uani 1 1 d .
As1 As -0.03571(6) -0.15567(5) -0.44485(5) 0.04472(18) Uani 1 1 d .
As2 As 0.07384(6) -0.19710(5) -0.05855(5) 0.04206(17) Uani 1 1 d .
As3 As 0.14524(6) 0.09009(5) -0.12502(4) 0.04216(17) Uani 1 1 d .
Sn1 Sn -0.09424(4) -0.28335(3) -0.30667(3) 0.04218(13) Uani 1 1 d .
Sn2 Sn 0.16474(4) -0.12102(3) -0.22071(3) 0.04117(13) Uani 1 1 d .
Sn3 Sn -0.11533(4) -0.06251(3) -0.28918(3) 0.03931(12) Uani 1 1 d .
Sn4 Sn 0.0000 0.0000 0.0000 0.03983(16) Uani 1 2 d S
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 As3 117.7(6) . .
C2 C1 H1A 107.9 . .
As3 C1 H1A 107.9 . .
C2 C1 H1B 107.9 . .
As3 C1 H1B 107.9 . .
H1A C1 H1B 107.2 . .
C7 C2 C3 116.8(7) . .
C7 C2 C1 122.5(8) . .
C3 C2 C1 120.6(7) . .
C4 C3 C2 122.6(8) . .
C4 C3 H3 118.7 . .
C2 C3 H3 118.7 . .
C3 C4 C5 117.2(9) . .
C3 C4 H4 121.4 . .
C5 C4 H4 121.4 . .
C6 C5 C4 123.8(8) . .
C6 C5 N3 118.2(11) . .
C4 C5 N3 118.0(10) . .
C5 C6 C7 116.4(10) . .
C5 C6 H6 121.8 . .
C7 C6 H6 121.8 . .
C2 C7 C6 123.2(9) . .
C2 C7 H7 118.4 . .
C6 C7 H7 118.4 . .
C9 C8 As1 110.3(5) . .
C9 C8 H8A 109.6 . .
As1 C8 H8A 109.6 . .
C9 C8 H8B 109.6 . .
As1 C8 H8B 109.6 . .
H8A C8 H8B 108.1 . .
C10 C9 C14 117.8(8) . .
C10 C9 C8 120.5(8) . .
C14 C9 C8 121.6(8) . .
C9 C10 C11 119.1(9) . .
C9 C10 H10 120.4 . .
C11 C10 H10 120.4 . .
C12 C11 C10 120.9(10) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C13 121.6(10) . .
C11 C12 N1 119.1(13) . .
C13 C12 N1 119.3(13) . .
C12 C13 C14 118.6(11) . .
C12 C13 H13 120.7 . .
C14 C13 H13 120.7 . .
C13 C14 C9 121.9(9) . .
C13 C14 H14 119.1 . .
C9 C14 H14 119.1 . .
C16 C15 As2 113.1(6) . .
C16 C15 H15A 109.0 . .
As2 C15 H15A 109.0 . .
C16 C15 H15B 109.0 . .
As2 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
C17 C16 C21 116.5(11) . .
C17 C16 C15 121.2(11) . .
C21 C16 C15 122.2(9) . .
C16 C17 C18 121.0(16) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C19 C18 C17 121(2) . .
C19 C18 H18 119.3 . .
C17 C18 H18 119.3 . .
C20 C19 C18 118.5(16) . .
C20 C19 N2' 147(2) . .
C18 C19 N2' 94(2) . .
C20 C19 N2 97(2) . .
C18 C19 N2 145(3) . .
N2' C19 N2 50.8(14) . .
C19 C20 C21 121.4(19) . .
C19 C20 H20 119.3 . .
C21 C20 H20 119.3 . .
C20 C21 C16 120.8(15) . .
C20 C21 H21 119.6 . .
C16 C21 H21 119.6 . .
C23 C22 C27 118.2(8) . .
C23 C22 Sn3 122.4(7) . .
C27 C22 Sn3 118.7(6) . .
C22 C23 C24 123.9(12) . .
C22 C23 H23 118.1 . .
C24 C23 H23 118.1 . .
C25 C24 C23 116.6(13) . .
C25 C24 H24 121.7 . .
C23 C24 H24 121.7 . .
C26 C25 C24 120.8(12) . .
C26 C25 H25 119.6 . .
C24 C25 H25 119.6 . .
C25 C26 C27 122.3(12) . .
C25 C26 H26 118.9 . .
C27 C26 H26 118.9 . .
C26 C27 C22 117.9(10) . .
C26 C27 H27 121.0 . .
C22 C27 H27 121.0 . .
C33 C28 C29 118.5(8) . .
C33 C28 Sn2 122.9(6) . .
C29 C28 Sn2 118.6(6) . .
C28 C29 C30 119.7(10) . .
C28 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
C31 C30 C29 119.3(11) . .
C31 C30 H30 120.3 . .
C29 C30 H30 120.3 . .
C30 C31 C32 121.8(11) . .
C30 C31 H31 119.1 . .
C32 C31 H31 119.1 . .
C31 C32 C33 119.6(11) . .
C31 C32 H32 120.2 . .
C33 C32 H32 120.2 . .
C32 C33 C28 120.9(10) . .
C32 C33 H33 119.6 . .
C28 C33 H33 119.6 . .
C39 C34 C35 118.2(9) . .
C39 C34 Sn1 119.9(7) . .
C35 C34 Sn1 121.7(7) . .
C36 C35 C34 121.6(10) . .
C36 C35 H35 119.2 . .
C34 C35 H35 119.2 . .
C37 C36 C35 120.3(12) . .
C37 C36 H36 119.8 . .
C35 C36 H36 119.8 . .
C36 C37 C38 120.1(11) . .
C36 C37 H37 120.0 . .
C38 C37 H37 120.0 . .
C37 C38 C39 121.2(12) . .
C37 C38 H38 119.4 . .
C39 C38 H38 119.4 . .
C34 C39 C38 118.6(11) . .
C34 C39 H39 120.7 . .
C38 C39 H39 120.7 . .
O1 C40 C41 114.6(8) . .
O1 C40 H40A 108.6 . .
C41 C40 H40A 108.6 . .
O1 C40 H40B 108.6 . .
C41 C40 H40B 108.6 . .
H40A C40 H40B 107.6 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O2 C42 C43 110.9(12) . .
O2 C42 H42A 109.5 . .
C43 C42 H42A 109.5 . .
O2 C42 H42B 109.5 . .
C43 C42 H42B 109.5 . .
H42A C42 H42B 108.0 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O14 N1 O15 121.1(14) . .
O14 N1 C12 120.2(19) . .
O15 N1 C12 118.6(19) . .
O17 N2 O16 139(4) . .
O16 N2 N2' 162(3) . .
O17 N2 C19 94(3) . .
O16 N2 C19 127(3) . .
N2' N2 C19 63.5(18) . .
O17 N2' O16' 136(4) . .
O16' N2' N2 161(3) . .
O17 N2' C19 92(3) . .
O16' N2' C19 131(3) . .
N2 N2' C19 65.8(18) . .
O18 N3 O19 127.0(12) . .
O18 N3 C5 117.7(12) . .
O19 N3 C5 115.3(13) . .
C40 O1 Sn1 124.8(5) . .
C40 O1 Sn3 126.3(5) . .
Sn1 O1 Sn3 102.57(19) . .
C42 O2 Sn1 127.6(5) . .
C42 O2 Sn2 129.4(5) . .
Sn1 O2 Sn2 102.8(2) . .
Sn3 O3 Sn2 142.4(2) . .
Sn3 O3 Sn1 107.71(19) . .
Sn2 O3 Sn1 105.59(19) . .
As1 O4 Sn1 117.5(2) . .
As1 O5 Sn2 118.7(2) . .
As1 O6 Sn3 118.3(2) . .
As2 O7 Sn1 126.3(3) . .
As2 O8 Sn2 128.6(2) . .
As2 O9 Sn4 134.7(2) . .
As3 O10 Sn2 127.4(3) . .
As3 O11 Sn3 125.9(3) . .
As3 O12 Sn4 134.4(2) . .
Sn4 O13 Sn3 136.8(2) . .
N2 O17 N2' 107(4) . .
N2' O17 O16 126(3) . .
O4 As1 O6 110.7(2) . .
O4 As1 O5 112.4(2) . .
O6 As1 O5 111.7(2) . .
O4 As1 C8 106.3(3) . .
O6 As1 C8 105.4(3) . .
O5 As1 C8 110.0(3) . .
O8 As2 O9 112.2(2) . .
O8 As2 O7 116.3(2) . .
O9 As2 O7 108.2(2) . .
O8 As2 C15 106.0(3) . .
O9 As2 C15 105.4(3) . .
O7 As2 C15 108.2(3) . .
O11 As3 O10 112.5(2) . .
O11 As3 O12 110.8(2) . .
O10 As3 O12 110.1(2) . .
O11 As3 C1 103.5(3) . .
O10 As3 C1 108.9(3) . .
O12 As3 C1 110.9(3) . .
O3 Sn1 O2 76.06(18) . .
O3 Sn1 O4 85.49(17) . .
O2 Sn1 O4 84.33(19) . .
O3 Sn1 C34 175.7(2) . .
O2 Sn1 C34 104.5(3) . .
O4 Sn1 C34 98.8(3) . .
O3 Sn1 O7 82.18(17) . .
O2 Sn1 O7 88.05(18) . .
O4 Sn1 O7 166.77(18) . .
C34 Sn1 O7 93.6(3) . .
O3 Sn1 O1 73.92(17) . .
O2 Sn1 O1 149.44(19) . .
O4 Sn1 O1 87.72(18) . .
C34 Sn1 O1 105.9(3) . .
O7 Sn1 O1 93.42(18) . .
O3 Sn1 Sn2 36.98(12) . .
O2 Sn1 Sn2 39.09(13) . .
O4 Sn1 Sn2 82.71(13) . .
C34 Sn1 Sn2 143.5(2) . .
O7 Sn1 Sn2 84.56(13) . .
O1 Sn1 Sn2 110.63(13) . .
O3 Sn2 O10 90.26(18) . .
O3 Sn2 O8 83.86(17) . .
O10 Sn2 O8 88.75(19) . .
O3 Sn2 C28 174.1(2) . .
O10 Sn2 C28 95.3(2) . .
O8 Sn2 C28 98.3(2) . .
O3 Sn2 O2 75.52(18) . .
O10 Sn2 O2 164.49(18) . .
O8 Sn2 O2 83.67(19) . .
C28 Sn2 O2 99.2(3) . .
O3 Sn2 O5 82.46(17) . .
O10 Sn2 O5 95.49(18) . .
O8 Sn2 O5 165.68(17) . .
C28 Sn2 O5 95.0(2) . .
O2 Sn2 O5 88.85(19) . .
O3 Sn2 Sn1 37.42(12) . .
O10 Sn2 Sn1 127.52(13) . .
O8 Sn2 Sn1 82.94(12) . .
C28 Sn2 Sn1 137.1(2) . .
O2 Sn2 Sn1 38.11(13) . .
O5 Sn2 Sn1 83.64(13) . .
O3 Sn3 O11 90.59(18) . .
O3 Sn3 O6 84.24(18) . .
O11 Sn3 O6 92.58(19) . .
O3 Sn3 C22 175.5(2) . .
O11 Sn3 C22 93.9(3) . .
O6 Sn3 C22 95.4(3) . .
O3 Sn3 O1 74.06(17) . .
O11 Sn3 O1 160.97(17) . .
O6 Sn3 O1 96.89(18) . .
C22 Sn3 O1 101.5(3) . .
O3 Sn3 O13 84.42(17) . .
O11 Sn3 O13 87.92(18) . .
O6 Sn3 O13 168.66(18) . .
C22 Sn3 O13 95.8(2) . .
O1 Sn3 O13 79.60(17) . .
O12 Sn4 O12 180.0(2) 2 .
O12 Sn4 O9 88.6(2) 2 .
O12 Sn4 O9 91.4(2) . .
O12 Sn4 O9 91.4(2) 2 2
O12 Sn4 O9 88.6(2) . 2
O9 Sn4 O9 180.0(3) . 2
O12 Sn4 O13 85.25(17) 2 .
O12 Sn4 O13 94.75(17) . .
O9 Sn4 O13 91.75(18) . .
O9 Sn4 O13 88.25(18) 2 .
O12 Sn4 O13 94.75(17) 2 2
O12 Sn4 O13 85.25(17) . 2
O9 Sn4 O13 88.25(18) . 2
O9 Sn4 O13 91.75(18) 2 2
O13 Sn4 O13 180.0(3) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.476(10) .
C1 As3 1.902(8) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C7 1.356(12) .
C2 C3 1.417(10) .
C3 C4 1.341(11) .
C3 H3 0.9300 .
C4 C5 1.375(14) .
C4 H4 0.9300 .
C5 C6 1.374(15) .
C5 N3 1.500(12) .
C6 C7 1.377(13) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.478(11) .
C8 As1 1.926(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.383(11) .
C9 C14 1.391(12) .
C10 C11 1.399(13) .
C10 H10 0.9300 .
C11 C12 1.330(16) .
C11 H11 0.9300 .
C12 C13 1.359(15) .
C12 N1 1.461(14) .
C13 C14 1.371(12) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.492(12) .
C15 As2 1.913(7) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.367(15) .
C16 C21 1.399(14) .
C17 C18 1.38(2) .
C17 H17 0.9300 .
C18 C19 1.35(4) .
C18 H18 0.9300 .
C19 C20 1.34(3) .
C19 N2' 1.73(3) .
C19 N2 1.77(3) .
C20 C21 1.370(16) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.337(12) .
C22 C27 1.405(12) .
C22 Sn3 2.123(7) .
C23 C24 1.394(14) .
C23 H23 0.9300 .
C24 C25 1.389(19) .
C24 H24 0.9300 .
C25 C26 1.322(19) .
C25 H25 0.9300 .
C26 C27 1.397(15) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C33 1.371(11) .
C28 C29 1.377(11) .
C28 Sn2 2.121(7) .
C29 C30 1.406(13) .
C29 H29 0.9300 .
C30 C31 1.322(17) .
C30 H30 0.9300 .
C31 C32 1.360(16) .
C31 H31 0.9300 .
C32 C33 1.364(13) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 C39 1.377(12) .
C34 C35 1.385(12) .
C34 Sn1 2.114(8) .
C35 C36 1.379(14) .
C35 H35 0.9300 .
C36 C37 1.330(16) .
C36 H36 0.9300 .
C37 C38 1.361(18) .
C37 H37 0.9300 .
C38 C39 1.412(15) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 O1 1.452(8) .
C40 C41 1.480(11) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 O2 1.415(11) .
C42 C43 1.497(14) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
N1 O14 1.15(2) .
N1 O15 1.20(2) .
N2 O17 0.89(3) .
N2 O16 1.02(3) .
N2 N2' 1.50(4) .
N2' O17 0.98(3) .
N2' O16' 1.04(3) .
N3 O18 1.208(17) .
N3 O19 1.238(16) .
O1 Sn1 2.124(5) .
O1 Sn3 2.146(5) .
O2 Sn1 2.085(5) .
O2 Sn2 2.130(5) .
O3 Sn3 2.048(4) .
O3 Sn2 2.058(4) .
O3 Sn1 2.078(4) .
O4 As1 1.676(5) .
O4 Sn1 2.104(5) .
O5 As1 1.695(5) .
O5 Sn2 2.132(4) .
O6 As1 1.693(5) .
O6 Sn3 2.081(5) .
O7 As2 1.679(5) .
O7 Sn1 2.116(4) .
O8 As2 1.666(5) .
O8 Sn2 2.099(4) .
O9 As2 1.672(5) .
O9 Sn4 2.033(5) .
O10 As3 1.677(5) .
O10 Sn2 2.066(5) .
O11 As3 1.675(4) .
O11 Sn3 2.052(5) .
O12 As3 1.695(4) .
O12 Sn4 2.019(5) .
O13 Sn4 2.067(4) .
O13 Sn3 2.173(4) .
O16 O17 1.78(3) .
Sn1 Sn2 3.2943(15) .
Sn4 O12 2.019(5) 2
Sn4 O9 2.033(5) 2
Sn4 O13 2.067(4) 2
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C39 H39 O19 0.93 2.64 3.216(14) 121.0 1_444
C27 H27 O6 0.93 2.55 3.125(11) 120.3 .
C35 H35 O7 0.93 2.56 3.126(11) 119.9 .
C14 H14 O5 0.93 2.51 3.411(11) 162.1 2_554
C8 H8A O6 0.97 2.71 3.677(10) 175.7 2_554
C15 H15B O14 0.97 2.59 3.365(14) 137.5 1_656
C24 H24 O14 0.93 2.53 3.35(2) 146.3 2_454
C10 H10 O16' 0.93 2.51 3.25(2) 137.3 1_554
