#------------------------------------------------------------------------------
#$Date: 2019-11-22 18:49:30 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231222 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/62/4516285.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_4516285
loop_
_publ_author_name
'Dong, Yun-Bo'
'Shi, Hua-Yu'
'Yang, Jin'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 Molecular Dumbbell, Sandwich, and Paddle-Wheel Assembled with
 Methylresorcin[4]arene Cavitands and Organooxotin Clusters
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1546
_journal_paper_doi               10.1021/acs.cgd.5b00099
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C312 H306 O66 Sn6'
_chemical_formula_sum            'C312 H306 O66 Sn6'
_chemical_formula_weight         5823.71
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                112.705(7)
_cell_angle_beta                 106.067(7)
_cell_angle_gamma                105.892(5)
_cell_formula_units_Z            1
_cell_length_a                   21.6371(10)
_cell_length_b                   26.1838(14)
_cell_length_c                   26.204(2)
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.15
_cell_volume                     11885.2(19)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_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  0.1536
_diffrn_reflns_av_sigmaI/netI    0.3591
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            69432
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3006
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1717
_refine_ls_number_reflns         41502
_refine_ls_number_restraints     4383
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.3519
_refine_ls_R_factor_gt           0.1147
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0010P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2104
_refine_ls_wR_factor_ref         0.3058
_reflns_number_gt                9798
_reflns_number_total             41502
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg5b00099_si_002.cif
_cod_data_source_block           4
_cod_original_cell_volume        11885.1(13)
_cod_database_code               4516285
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
Sn1 Sn 1.00100(7) 0.90032(5) -0.05886(5) 0.1029(5) Uani 1 1 d .
Sn2 Sn 0.94035(7) 0.94109(5) 0.04086(5) 0.1031(5) Uani 1 1 d .
Sn3 Sn 1.10048(7) 1.04084(5) 0.09967(5) 0.1020(5) Uani 1 1 d .
C1 C 0.8831(11) 0.8358(9) -0.1918(9) 0.108(5) Uani 1 1 d U
C2 C 0.8585(13) 0.7841(9) -0.2590(9) 0.117(5) Uani 1 1 d U
C3 C 0.8246(9) 0.6689(7) -0.3699(7) 0.099(4) Uani 1 1 d U
C4 C 0.8223(9) 0.6084(7) -0.4109(7) 0.132(6) Uani 1 1 d U
H4A H 0.8699 0.6115 -0.4003 0.198 Uiso 1 1 calc R
H4B H 0.8010 0.5984 -0.4529 0.198 Uiso 1 1 calc R
H4C H 0.7946 0.5769 -0.4057 0.198 Uiso 1 1 calc R
C5 C 0.9742(9) 0.8936(8) -0.2791(7) 0.146(7) Uani 1 1 d U
H5A H 0.9707 0.8914 -0.2442 0.219 Uiso 1 1 calc R
H5B H 0.9525 0.9188 -0.2869 0.219 Uiso 1 1 calc R
H5C H 1.0234 0.9110 -0.2709 0.219 Uiso 1 1 calc R
C6 C 0.9358(9) 0.8287(8) -0.3354(8) 0.113(5) Uani 1 1 d U
C7 C 0.9035(9) 0.7792(8) -0.3279(7) 0.098(4) Uani 1 1 d U
C8 C 0.8639(9) 0.7196(7) -0.3786(7) 0.099(4) Uani 1 1 d U
C9 C 0.8660(9) 0.7111(8) -0.4345(7) 0.109(4) Uani 1 1 d U
H9 H 0.8431 0.6716 -0.4680 0.130 Uiso 1 1 calc R
C10 C 0.9013(9) 0.7600(8) -0.4418(7) 0.115(4) Uani 1 1 d U
C11 C 0.9329(9) 0.8186(8) -0.3930(8) 0.109(4) Uani 1 1 d U
C12 C 0.9214(11) 0.8874(9) -0.4255(9) 0.130(5) Uani 1 1 d U
H12A H 0.9457 0.9317 -0.4058 0.157 Uiso 1 1 calc R
H12B H 0.8795 0.8778 -0.4178 0.157 Uiso 1 1 calc R
C13 C 0.8989(10) 0.7487(8) -0.5046(7) 0.115(5) Uani 1 1 d U
C14 C 0.8977(10) 0.6865(8) -0.5418(7) 0.140(7) Uani 1 1 d U
H14A H 0.9395 0.6845 -0.5194 0.210 Uiso 1 1 calc R
H14B H 0.8970 0.6817 -0.5803 0.210 Uiso 1 1 calc R
H14C H 0.8560 0.6544 -0.5493 0.210 Uiso 1 1 calc R
C15 C 0.7824(10) 0.8828(7) -0.5436(7) 0.130(6) Uani 1 1 d U
H15A H 0.7363 0.8786 -0.5663 0.195 Uiso 1 1 calc R
H15B H 0.8156 0.8997 -0.5570 0.195 Uiso 1 1 calc R
H15C H 0.7981 0.9097 -0.5007 0.195 Uiso 1 1 calc R
C16 C 0.7777(11) 0.8174(8) -0.5548(8) 0.108(4) Uani 1 1 d U
C17 C 0.8356(12) 0.8145(9) -0.5256(8) 0.117(5) Uani 1 1 d U
C18 C 0.8312(11) 0.7537(9) -0.5374(8) 0.112(4) Uani 1 1 d U
C19 C 0.7632(10) 0.7053(8) -0.5767(7) 0.110(4) Uani 1 1 d U
H19 H 0.7592 0.6669 -0.5830 0.132 Uiso 1 1 calc R
C20 C 0.7028(10) 0.7071(8) -0.6065(7) 0.106(4) Uani 1 1 d U
C21 C 0.7099(12) 0.7665(9) -0.5964(8) 0.113(5) Uani 1 1 d U
C22 C 0.6021(11) 0.7750(9) -0.6061(8) 0.128(5) Uani 1 1 d U
H22A H 0.5827 0.8015 -0.6148 0.153 Uiso 1 1 calc R
H22B H 0.6242 0.7927 -0.5619 0.153 Uiso 1 1 calc R
C23 C 0.6332(10) 0.6541(8) -0.6481(7) 0.115(4) Uani 1 1 d U
C24 C 0.6419(9) 0.5929(8) -0.6810(7) 0.133(6) Uani 1 1 d U
H24A H 0.5957 0.5593 -0.7082 0.199 Uiso 1 1 calc R
H24B H 0.6666 0.5848 -0.6506 0.199 Uiso 1 1 calc R
H24C H 0.6686 0.5978 -0.7038 0.199 Uiso 1 1 calc R
C25 C 0.4739(9) 0.7229(8) -0.5549(8) 0.131(5) Uani 1 1 d U
H25A H 0.4528 0.7156 -0.5292 0.197 Uiso 1 1 calc R
H25B H 0.4371 0.7109 -0.5934 0.197 Uiso 1 1 calc R
H25C H 0.5048 0.7657 -0.5351 0.197 Uiso 1 1 calc R
C26 C 0.5148(10) 0.6873(8) -0.5657(8) 0.119(5) Uani 1 1 d U
C27 C 0.5517(10) 0.6840(8) -0.6004(8) 0.110(4) Uani 1 1 d U
C28 C 0.5915(10) 0.6511(8) -0.6092(7) 0.111(4) Uani 1 1 d U
C29 C 0.5931(9) 0.6160(7) -0.5795(7) 0.107(4) Uani 1 1 d U
H29 H 0.6182 0.5921 -0.5852 0.128 Uiso 1 1 calc R
C30 C 0.5601(9) 0.6161(8) -0.5438(7) 0.102(4) Uani 1 1 d U
C31 C 0.5237(10) 0.6509(8) -0.5355(8) 0.110(4) Uani 1 1 d U
C32 C 0.5267(9) 0.6961(8) -0.4329(8) 0.116(5) Uani 1 1 d U
H32A H 0.5664 0.7310 -0.4251 0.139 Uiso 1 1 calc R
H32B H 0.4975 0.7114 -0.4147 0.139 Uiso 1 1 calc R
C33 C 0.5600(9) 0.5795(8) -0.5085(7) 0.106(4) Uani 1 1 d U
C34 C 0.5631(9) 0.5191(7) -0.5452(7) 0.136(6) Uani 1 1 d U
H34A H 0.5609 0.4963 -0.5240 0.204 Uiso 1 1 calc R
H34B H 0.6068 0.5277 -0.5495 0.204 Uiso 1 1 calc R
H34C H 0.5236 0.4955 -0.5850 0.204 Uiso 1 1 calc R
C35 C 0.6671(9) 0.7590(8) -0.2942(7) 0.139(6) Uani 1 1 d U
H35A H 0.7123 0.7867 -0.2594 0.208 Uiso 1 1 calc R
H35B H 0.6346 0.7392 -0.2818 0.208 Uiso 1 1 calc R
H35C H 0.6482 0.7813 -0.3106 0.208 Uiso 1 1 calc R
C36 C 0.6767(10) 0.7107(8) -0.3432(8) 0.107(4) Uani 1 1 d U
C37 C 0.6196(11) 0.6652(8) -0.3987(8) 0.101(4) Uani 1 1 d U
C38 C 0.6292(10) 0.6243(7) -0.4444(7) 0.102(4) Uani 1 1 d U
C39 C 0.6937(9) 0.6233(7) -0.4358(7) 0.095(4) Uani 1 1 d U
H39 H 0.6978 0.5937 -0.4670 0.114 Uiso 1 1 calc R
C40 C 0.7541(10) 0.6666(7) -0.3805(7) 0.093(4) Uani 1 1 d U
C41 C 0.7421(10) 0.7096(8) -0.3374(8) 0.107(4) Uani 1 1 d U
C42 C 0.9240(11) 0.8118(9) -0.0213(11) 0.116(6) Uani 1 1 d U
C43 C 0.8812(14) 0.7405(9) -0.0406(10) 0.128(5) Uani 1 1 d U
C44 C 0.8060(9) 0.6294(7) -0.0395(7) 0.104(4) Uani 1 1 d U
C45 C 0.7652(9) 0.5880(7) -0.0183(7) 0.129(6) Uani 1 1 d U
H45A H 0.7248 0.5957 -0.0161 0.194 Uiso 1 1 calc R
H45B H 0.7965 0.5975 0.0214 0.194 Uiso 1 1 calc R
H45C H 0.7493 0.5456 -0.0471 0.194 Uiso 1 1 calc R
C46 C 1.0363(9) 0.7056(8) -0.0532(8) 0.139(6) Uani 1 1 d U
H46A H 1.0255 0.7403 -0.0454 0.208 Uiso 1 1 calc R
H46B H 1.0385 0.6901 -0.0920 0.208 Uiso 1 1 calc R
H46C H 1.0814 0.7179 -0.0214 0.208 Uiso 1 1 calc R
C47 C 0.9772(11) 0.6547(8) -0.0545(8) 0.108(4) Uani 1 1 d U
C48 C 0.9198(11) 0.6614(8) -0.0482(8) 0.108(4) Uani 1 1 d U
C49 C 0.8685(8) 0.6195(7) -0.0473(7) 0.102(4) Uani 1 1 d DU
C50 C 0.8731(9) 0.5650(7) -0.0586(6) 0.098(4) Uani 1 1 d U
H50 H 0.8378 0.5345 -0.0594 0.117 Uiso 1 1 calc R
C51 C 0.9288(10) 0.5549(7) -0.0687(7) 0.107(4) Uani 1 1 d DU
C52 C 0.9812(11) 0.6000(9) -0.0662(7) 0.103(4) Uani 1 1 d U
C53 C 1.0380(9) 0.5665(8) -0.1303(8) 0.115(4) Uani 1 1 d U
H53A H 1.0845 0.5844 -0.1288 0.138 Uiso 1 1 calc R
H53B H 1.0047 0.5736 -0.1571 0.138 Uiso 1 1 calc R
C54 C 0.9320(9) 0.4935(7) -0.0878(7) 0.109(4) Uani 1 1 d U
C55 C 0.8905(10) 0.4544(7) -0.0641(7) 0.139(6) Uani 1 1 d U
H55A H 0.9122 0.4761 -0.0201 0.208 Uiso 1 1 calc R
H55B H 0.8927 0.4155 -0.0789 0.208 Uiso 1 1 calc R
H55C H 0.8417 0.4480 -0.0789 0.208 Uiso 1 1 calc R
C56 C 0.9710(9) 0.4456(7) -0.2787(8) 0.124(6) Uani 1 1 d U
H56A H 1.0181 0.4719 -0.2462 0.186 Uiso 1 1 calc R
H56B H 0.9587 0.4646 -0.3024 0.186 Uiso 1 1 calc R
H56C H 0.9694 0.4071 -0.3047 0.186 Uiso 1 1 calc R
C57 C 0.9178(11) 0.4349(8) -0.2515(9) 0.112(4) Uani 1 1 d U
C58 C 0.9418(11) 0.4641(8) -0.1884(9) 0.107(4) Uani 1 1 d U
C59 C 0.9000(10) 0.4564(7) -0.1606(8) 0.106(4) Uani 1 1 d U
C60 C 0.8269(9) 0.4211(7) -0.1952(7) 0.107(4) Uani 1 1 d U
H60 H 0.7965 0.4177 -0.1764 0.128 Uiso 1 1 calc R
C61 C 0.7994(10) 0.3899(7) -0.2613(8) 0.106(4) Uani 1 1 d U
C62 C 0.8465(11) 0.3998(8) -0.2850(9) 0.107(4) Uani 1 1 d U
C63 C 0.7943(12) 0.3942(9) -0.3805(9) 0.137(6) Uani 1 1 d U
H63A H 0.8047 0.3845 -0.4159 0.165 Uiso 1 1 calc R
H63B H 0.8172 0.4384 -0.3542 0.165 Uiso 1 1 calc R
C64 C 0.7216(10) 0.3521(8) -0.3021(8) 0.123(5) Uani 1 1 d U
C65 C 0.6785(9) 0.3182(7) -0.2752(8) 0.140(6) Uani 1 1 d U
H65A H 0.6988 0.2923 -0.2669 0.210 Uiso 1 1 calc R
H65B H 0.6296 0.2937 -0.3045 0.210 Uiso 1 1 calc R
H65C H 0.6814 0.3481 -0.2379 0.210 Uiso 1 1 calc R
C66 C 0.6767(10) 0.4566(8) -0.4264(7) 0.148(7) Uani 1 1 d U
H66A H 0.6934 0.4294 -0.4489 0.222 Uiso 1 1 calc R
H66B H 0.7101 0.4983 -0.4088 0.222 Uiso 1 1 calc R
H66C H 0.6313 0.4497 -0.4536 0.222 Uiso 1 1 calc R
C67 C 0.6685(10) 0.4438(9) -0.3719(9) 0.124(5) Uani 1 1 d U
C68 C 0.6952(10) 0.4032(9) -0.3617(9) 0.111(4) Uani 1 1 d U
C69 C 0.6892(10) 0.3944(8) -0.3129(8) 0.113(4) Uani 1 1 d U
C70 C 0.6580(9) 0.4240(8) -0.2812(8) 0.109(4) Uani 1 1 d U
H70 H 0.6550 0.4176 -0.2493 0.131 Uiso 1 1 calc R
C71 C 0.6311(10) 0.4615(9) -0.2911(9) 0.117(4) Uani 1 1 d U
C72 C 0.6386(10) 0.4732(8) -0.3372(9) 0.116(5) Uani 1 1 d U
C73 C 0.6553(11) 0.5766(9) -0.3119(9) 0.134(5) Uani 1 1 d U
H73A H 0.7050 0.5846 -0.2939 0.161 Uiso 1 1 calc R
H73B H 0.6507 0.5965 -0.3363 0.161 Uiso 1 1 calc R
C74 C 0.5989(10) 0.4949(8) -0.2551(8) 0.118(5) Uani 1 1 d U
C75 C 0.5615(9) 0.4593(8) -0.2285(8) 0.148(7) Uani 1 1 d U
H75A H 0.5414 0.4825 -0.2057 0.222 Uiso 1 1 calc R
H75B H 0.5956 0.4532 -0.2019 0.222 Uiso 1 1 calc R
H75C H 0.5243 0.4203 -0.2614 0.222 Uiso 1 1 calc R
C76 C 0.7443(9) 0.7191(7) -0.1738(8) 0.138(6) Uani 1 1 d U
H76A H 0.7826 0.7541 -0.1367 0.207 Uiso 1 1 calc R
H76B H 0.7030 0.7270 -0.1831 0.207 Uiso 1 1 calc R
H76C H 0.7581 0.7114 -0.2068 0.207 Uiso 1 1 calc R
C77 C 0.7273(9) 0.6635(8) -0.1653(8) 0.110(4) Uani 1 1 d U
C78 C 0.6746(10) 0.6064(8) -0.2112(9) 0.113(4) Uani 1 1 d U
C79 C 0.6575(9) 0.5592(8) -0.2013(8) 0.113(4) Uani 1 1 d U
C80 C 0.7003(9) 0.5651(7) -0.1463(8) 0.111(4) Uani 1 1 d U
H80 H 0.6922 0.5310 -0.1412 0.133 Uiso 1 1 calc R
C81 C 0.7554(9) 0.6226(7) -0.0988(7) 0.097(4) Uani 1 1 d U
C82 C 0.7661(9) 0.6702(8) -0.1098(8) 0.102(4) Uani 1 1 d U
C83 C 1.0482(14) 0.9716(10) 0.1644(9) 0.113(5) Uani 1 1 d U
C84 C 1.0780(13) 0.9573(9) 0.2161(9) 0.120(4) Uani 1 1 d U
C85 C 1.1568(10) 0.9614(7) 0.3318(7) 0.104(4) Uani 1 1 d U
C86 C 1.2183(9) 0.9819(7) 0.3937(7) 0.123(6) Uani 1 1 d U
H86A H 1.2614 0.9861 0.3887 0.184 Uiso 1 1 calc R
H86B H 1.2062 0.9517 0.4058 0.184 Uiso 1 1 calc R
H86C H 1.2251 1.0205 0.4247 0.184 Uiso 1 1 calc R
C87 C 1.0788(10) 0.8273(7) 0.1057(7) 0.125(5) Uani 1 1 d U
H87A H 1.0802 0.8654 0.1088 0.188 Uiso 1 1 calc R
H87B H 1.0307 0.7961 0.0815 0.188 Uiso 1 1 calc R
H87C H 1.1084 0.8155 0.0865 0.188 Uiso 1 1 calc R
C88 C 1.1071(10) 0.8352(9) 0.1719(8) 0.119(5) Uani 1 1 d U
C89 C 1.1253(9) 0.8909(8) 0.2204(8) 0.099(4) Uani 1 1 d U
C90 C 1.1457(9) 0.9015(8) 0.2801(8) 0.107(4) Uani 1 1 d U
C91 C 1.1523(9) 0.8535(8) 0.2878(8) 0.111(4) Uani 1 1 d U
H91 H 1.1670 0.8589 0.3271 0.133 Uiso 1 1 calc R
C92 C 1.1379(9) 0.7973(8) 0.2394(8) 0.114(4) Uani 1 1 d U
C93 C 1.1134(10) 0.7875(9) 0.1800(8) 0.111(4) Uani 1 1 d U
C94 C 1.0288(11) 0.6841(9) 0.1098(8) 0.130(5) Uani 1 1 d U
H94A H 0.9962 0.7010 0.1193 0.156 Uiso 1 1 calc R
H94B H 1.0094 0.6591 0.0656 0.156 Uiso 1 1 calc R
C95 C 1.1494(7) 0.7466(7) 0.2523(8) 0.119(5) Uani 1 1 d DU
C96 C 1.2120(10) 0.7708(7) 0.3141(8) 0.136(6) Uani 1 1 d U
H96A H 1.2557 0.7931 0.3146 0.203 Uiso 1 1 calc R
H96B H 1.2143 0.7369 0.3192 0.203 Uiso 1 1 calc R
H96C H 1.2047 0.7974 0.3469 0.203 Uiso 1 1 calc R
C97 C 0.8984(9) 0.5742(7) 0.1177(6) 0.142(6) Uani 1 1 d DU
H97A H 0.8583 0.5526 0.1222 0.214 Uiso 1 1 calc R
H97B H 0.9170 0.5464 0.0993 0.214 Uiso 1 1 calc R
H97C H 0.8836 0.5908 0.0922 0.214 Uiso 1 1 calc R
C98 C 0.9569(9) 0.6270(7) 0.1817(7) 0.120(4) Uani 1 1 d DU
C99 C 1.0216(9) 0.6622(7) 0.1883(5) 0.119(4) Uani 1 1 d DU
C100 C 1.0754(7) 0.7097(7) 0.2458(6) 0.117(4) Uani 1 1 d DU
C101 C 1.0635(10) 0.7218(7) 0.2982(6) 0.115(4) Uani 1 1 d DU
H101 H 1.0996 0.7526 0.3366 0.139 Uiso 1 1 calc R
C102 C 0.9988(9) 0.6885(8) 0.2931(8) 0.118(4) Uani 1 1 d DU
C103 C 0.9443(11) 0.6386(9) 0.2337(8) 0.118(4) Uani 1 1 d U
C104 C 0.8253(9) 0.6195(9) 0.2238(9) 0.142(6) Uani 1 1 d DU
H10A H 0.8300 0.6467 0.2068 0.170 Uiso 1 1 calc R
H10B H 0.7797 0.5841 0.1967 0.170 Uiso 1 1 calc R
C105 C 0.9791(10) 0.6986(8) 0.3473(8) 0.120(5) Uani 1 1 d U
C106 C 1.0468(9) 0.7253(8) 0.4072(7) 0.131(6) Uani 1 1 d U
H10C H 1.0687 0.6975 0.4019 0.197 Uiso 1 1 calc R
H10D H 1.0338 0.7308 0.4405 0.197 Uiso 1 1 calc R
H10E H 1.0798 0.7641 0.4162 0.197 Uiso 1 1 calc R
C107 C 0.7474(9) 0.7193(8) 0.2747(8) 0.132(5) Uani 1 1 d U
H10F H 0.7319 0.7510 0.2779 0.199 Uiso 1 1 calc R
H10G H 0.7245 0.6961 0.2903 0.199 Uiso 1 1 calc R
H10H H 0.7352 0.6927 0.2325 0.199 Uiso 1 1 calc R
C108 C 0.8278(11) 0.7482(10) 0.3118(8) 0.118(4) Uani 1 1 d U
C109 C 0.8666(12) 0.7165(9) 0.3151(8) 0.117(5) Uani 1 1 d U
C110 C 0.9416(11) 0.7387(8) 0.3495(8) 0.109(4) Uani 1 1 d U
C111 C 0.9770(10) 0.8047(8) 0.3842(7) 0.115(4) Uani 1 1 d U
H111 H 1.0259 0.8240 0.4081 0.138 Uiso 1 1 calc R
C112 C 0.9397(11) 0.8404(8) 0.3830(8) 0.104(4) Uani 1 1 d U
C113 C 0.8693(12) 0.8113(10) 0.3469(9) 0.112(4) Uani 1 1 d U
C114 C 0.8311(10) 0.8691(8) 0.3042(8) 0.122(5) Uani 1 1 d U
H11D H 0.7858 0.8705 0.2882 0.147 Uiso 1 1 calc R
H11E H 0.8369 0.8420 0.2700 0.147 Uiso 1 1 calc R
C115 C 0.9797(9) 0.9110(7) 0.4196(7) 0.110(4) Uani 1 1 d U
C116 C 1.0442(9) 0.9344(7) 0.4795(7) 0.128(6) Uani 1 1 d U
H11F H 1.0679 0.9783 0.5004 0.192 Uiso 1 1 calc R
H11G H 1.0766 0.9177 0.4702 0.192 Uiso 1 1 calc R
H11H H 1.0284 0.9217 0.5052 0.192 Uiso 1 1 calc R
C117 C 0.9124(9) 0.9484(8) 0.2422(8) 0.141(5) Uani 1 1 d U
H11A H 0.9317 0.9580 0.2165 0.212 Uiso 1 1 calc R
H11B H 0.8983 0.9793 0.2623 0.212 Uiso 1 1 calc R
H11C H 0.8718 0.9093 0.2176 0.212 Uiso 1 1 calc R
C118 C 0.9682(11) 0.9461(7) 0.2897(7) 0.105(4) Uani 1 1 d U
C119 C 0.9534(11) 0.9341(7) 0.3348(8) 0.107(4) Uani 1 1 d U
C120 C 1.0036(11) 0.9303(7) 0.3768(8) 0.105(4) Uani 1 1 d U
C121 C 1.0696(9) 0.9405(6) 0.3766(7) 0.097(4) Uani 1 1 d U
H121 H 1.1038 0.9389 0.4058 0.117 Uiso 1 1 calc R
C122 C 1.0864(10) 0.9533(7) 0.3337(7) 0.096(4) Uani 1 1 d U
C123 C 1.0339(11) 0.9521(7) 0.2900(8) 0.107(4) Uani 1 1 d U
C124 C 0.7279(12) 0.7801(10) -0.4390(9) 0.191(9) Uani 1 1 d U
H12C H 0.6867 0.7468 -0.4752 0.286 Uiso 1 1 calc R
H12D H 0.7515 0.7643 -0.4164 0.286 Uiso 1 1 calc R
H12E H 0.7599 0.8017 -0.4505 0.286 Uiso 1 1 calc R
C125 C 0.7057(11) 0.8225(6) -0.4005(8) 0.199(8) Uani 1 1 d DU
C126 C 0.7612(8) 0.8733(9) -0.3461(8) 0.232(9) Uani 1 1 d DU
H126 H 0.8083 0.8852 -0.3406 0.279 Uiso 1 1 calc R
C127 C 0.7433(11) 0.9056(10) -0.3003(6) 0.247(9) Uani 1 1 d DU
H127 H 0.7623 0.9135 -0.2602 0.296 Uiso 1 1 calc R
C128 C 0.6929(13) 0.9245(8) -0.3233(10) 0.235(9) Uani 1 1 d DU
H128 H 0.6906 0.9609 -0.3009 0.283 Uiso 1 1 calc R
C129 C 0.6465(10) 0.8811(11) -0.3847(10) 0.244(9) Uani 1 1 d DU
H129 H 0.6008 0.8790 -0.3974 0.293 Uiso 1 1 calc R
C130 C 0.6586(9) 0.8404(10) -0.4300(8) 0.226(9) Uani 1 1 d DU
H130 H 0.6392 0.8277 -0.4716 0.271 Uiso 1 1 calc R
C131 C 0.8316(12) 0.5610(10) -0.2184(9) 0.185(9) Uani 1 1 d U
H13A H 0.8294 0.5205 -0.2348 0.278 Uiso 1 1 calc R
H13B H 0.7858 0.5590 -0.2384 0.278 Uiso 1 1 calc R
H13C H 0.8450 0.5785 -0.1752 0.278 Uiso 1 1 calc R
C132 C 0.8805(18) 0.5965(17) -0.2281(14) 0.217(9) Uani 1 1 d U
C133 C 0.8939(15) 0.6556(13) -0.2110(11) 0.228(9) Uani 1 1 d DU
H133 H 0.8654 0.6721 -0.1963 0.274 Uiso 1 1 calc R
C134 C 0.9519(13) 0.6926(11) -0.2156(12) 0.243(10) Uani 1 1 d DU
H134 H 0.9667 0.7346 -0.1923 0.292 Uiso 1 1 calc R
C135 C 0.9901(14) 0.6764(12) -0.2494(13) 0.259(10) Uani 1 1 d DU
H135 H 1.0221 0.7033 -0.2550 0.310 Uiso 1 1 calc R
C136 C 0.9736(16) 0.6139(13) -0.2737(12) 0.253(10) Uani 1 1 d DU
H136 H 0.9975 0.5967 -0.2946 0.304 Uiso 1 1 calc R
C137 C 0.9164(18) 0.5755(14) -0.2651(13) 0.243(10) Uani 1 1 d DU
H137 H 0.9024 0.5334 -0.2859 0.291 Uiso 1 1 calc R
C138 C 0.9436(12) 0.7807(9) 0.2183(9) 0.188(8) Uani 1 1 d U
H13D H 0.9852 0.8056 0.2180 0.282 Uiso 1 1 calc R
H13E H 0.9457 0.7430 0.2135 0.282 Uiso 1 1 calc R
H13F H 0.9418 0.8023 0.2565 0.282 Uiso 1 1 calc R
C139 C 0.8838(11) 0.7681(9) 0.1708(7) 0.196(8) Uani 1 1 d GU
C140 C 0.8943(9) 0.7929(7) 0.1340(10) 0.218(8) Uani 1 1 d GDU
H140 H 0.9403 0.8140 0.1399 0.261 Uiso 1 1 calc R
C141 C 0.8362(14) 0.7862(8) 0.0882(8) 0.220(8) Uani 1 1 d GDU
H141 H 0.8433 0.8028 0.0635 0.264 Uiso 1 1 calc R
C142 C 0.7675(11) 0.7547(9) 0.0793(7) 0.224(9) Uani 1 1 d GDU
H142 H 0.7286 0.7502 0.0487 0.269 Uiso 1 1 calc R
C143 C 0.7570(9) 0.7299(7) 0.1162(10) 0.234(9) Uani 1 1 d GDU
H143 H 0.7110 0.7088 0.1103 0.281 Uiso 1 1 calc R
C144 C 0.8151(14) 0.7366(8) 0.1620(8) 0.206(8) Uani 1 1 d GDU
H144 H 0.8080 0.7200 0.1866 0.247 Uiso 1 1 calc R
C145 C 1.0939(9) 0.8926(9) -0.0640(11) 0.173(7) Uani 1 1 d DU
H14D H 1.0855 0.8718 -0.1066 0.208 Uiso 1 1 calc R
H14E H 1.1324 0.9332 -0.0437 0.208 Uiso 1 1 calc R
C146 C 1.1154(11) 0.8563(12) -0.0331(13) 0.285(12) Uani 1 1 d DU
H14F H 1.1158 0.8708 0.0071 0.342 Uiso 1 1 calc R
H14G H 1.0860 0.8125 -0.0586 0.342 Uiso 1 1 calc R
C147 C 1.1914(11) 0.8748(15) -0.0299(15) 0.330(13) Uani 1 1 d DU
H14H H 1.2121 0.9162 -0.0226 0.396 Uiso 1 1 calc R
H14I H 1.2229 0.8707 0.0012 0.396 Uiso 1 1 calc R
C148 C 1.1745(19) 0.8265(18) -0.0954(17) 0.400(19) Uani 1 1 d DU
H14L H 1.2166 0.8355 -0.1022 0.601 Uiso 1 1 calc R
H14M H 1.1378 0.8277 -0.1250 0.601 Uiso 1 1 calc R
H14N H 1.1585 0.7864 -0.0998 0.601 Uiso 1 1 calc R
C149 C 0.8411(12) 0.9331(12) 0.0404(12) 0.202(9) Uani 1 1 d DU
H14J H 0.8210 0.9500 0.0167 0.242 Uiso 1 1 calc R
H14K H 0.8091 0.8900 0.0204 0.242 Uiso 1 1 calc R
C150 C 0.8460(13) 0.9664(13) 0.1058(11) 0.281(12) Uani 1 1 d DU
H15F H 0.8833 1.0079 0.1286 0.337 Uiso 1 1 calc R
H15G H 0.8572 0.9450 0.1275 0.337 Uiso 1 1 calc R
C151 C 0.7732(15) 0.9676(18) 0.0997(18) 0.319(13) Uani 1 1 d DU
H15H H 0.7798 1.0039 0.1346 0.383 Uiso 1 1 calc R
H15I H 0.7502 0.9683 0.0627 0.383 Uiso 1 1 calc R
C152 C 0.727(2) 0.9090(18) 0.097(2) 0.410(19) Uani 1 1 d DU
H15J H 0.6790 0.9053 0.0871 0.614 Uiso 1 1 calc R
H15K H 0.7461 0.9118 0.1363 0.614 Uiso 1 1 calc R
H15L H 0.7265 0.8738 0.0664 0.614 Uiso 1 1 calc R
C153 C 1.2030(8) 1.0455(9) 0.1116(10) 0.189(8) Uani 1 1 d DU
H15D H 1.2164 1.0273 0.1364 0.227 Uiso 1 1 calc R
H15E H 1.2015 1.0217 0.0720 0.227 Uiso 1 1 calc R
C154 C 1.2601(12) 1.1122(8) 0.1429(14) 0.281(12) Uani 1 1 d DU
H15M H 1.2681 1.1367 0.1848 0.337 Uiso 1 1 calc R
H15N H 1.2494 1.1325 0.1198 0.337 Uiso 1 1 calc R
C155 C 1.3223(9) 1.0949(13) 0.1388(17) 0.332(14) Uani 1 1 d DU
H15O H 1.3391 1.0827 0.1686 0.399 Uiso 1 1 calc R
H15P H 1.3090 1.0624 0.0981 0.399 Uiso 1 1 calc R
C156 C 1.3785(19) 1.1566(14) 0.1542(19) 0.43(2) Uani 1 1 d DU
H15Q H 1.4217 1.1529 0.1550 0.645 Uiso 1 1 calc R
H15R H 1.3881 1.1882 0.1936 0.645 Uiso 1 1 calc R
H15S H 1.3606 1.1669 0.1236 0.645 Uiso 1 1 calc R
O1 O 0.9118(5) 0.9122(4) -0.0517(4) 0.091(3) Uani 1 1 d .
O2 O 1.0358(5) 0.9480(4) 0.0359(4) 0.089(3) Uani 1 1 d .
O3 O 0.9986(5) 1.0351(4) 0.0868(4) 0.091(3) Uani 1 1 d .
O4 O 0.9324(7) 0.8311(4) -0.1550(5) 0.125(4) Uani 1 1 d .
O5 O 0.8571(6) 0.8718(5) -0.1826(5) 0.113(4) Uani 1 1 d U
O6 O 0.9142(6) 0.7900(4) -0.2707(4) 0.105(4) Uani 1 1 d .
O7 O 0.9656(7) 0.8673(6) -0.3984(6) 0.141(5) Uani 1 1 d .
O8 O 0.8988(7) 0.8626(5) -0.4895(6) 0.147(5) Uani 1 1 d .
O9 O 0.6528(9) 0.7736(5) -0.6270(5) 0.134(5) Uani 1 1 d .
O10 O 0.5461(7) 0.7169(6) -0.6323(5) 0.134(4) Uani 1 1 d .
O11 O 0.4845(6) 0.6554(5) -0.4989(6) 0.131(4) Uani 1 1 d .
O12 O 0.5530(7) 0.6639(5) -0.4056(5) 0.119(4) Uani 1 1 d .
O13 O 0.8008(8) 0.7620(9) -0.2831(6) 0.239(11) Uani 1 1 d .
O14 O 0.9582(7) 0.8173(4) -0.0555(5) 0.118(4) Uani 1 1 d .
O15 O 0.9122(7) 0.8481(5) 0.0152(6) 0.129(5) Uani 1 1 d .
O16 O 0.9154(8) 0.7144(7) -0.0490(8) 0.184(6) Uani 1 1 d U
O17 O 1.0412(6) 0.5938(5) -0.0705(5) 0.120(4) Uani 1 1 d .
O18 O 1.0150(7) 0.5010(6) -0.1537(5) 0.127(4) Uani 1 1 d .
O19 O 0.8209(7) 0.3673(5) -0.3489(6) 0.145(5) Uani 1 1 d .
O20 O 0.7197(8) 0.3725(5) -0.3998(5) 0.128(4) Uani 1 1 d .
O21 O 0.6121(7) 0.5101(6) -0.3522(5) 0.143(5) Uani 1 1 d .
O22 O 0.6361(6) 0.6017(6) -0.2657(6) 0.133(4) Uani 1 1 d .
O23 O 0.8135(6) 0.7289(5) -0.0613(5) 0.110(4) Uani 1 1 d .
O24 O 0.9853(7) 0.9445(5) 0.1265(5) 0.118(4) Uani 1 1 d .
O25 O 1.1002(7) 1.0135(5) 0.1688(4) 0.126(4) Uani 1 1 d .
O26 O 1.1253(7) 0.9384(5) 0.2097(5) 0.109(4) Uani 1 1 d .
O27 O 1.0952(8) 0.7319(6) 0.1317(5) 0.132(4) Uani 1 1 d .
O28 O 1.0355(8) 0.6477(5) 0.1367(5) 0.152(5) Uani 1 1 d D
O29 O 0.8822(9) 0.6001(5) 0.2276(5) 0.142(5) Uani 1 1 d D
O30 O 0.8280(7) 0.6506(6) 0.2832(6) 0.152(5) Uani 1 1 d .
O31 O 0.8319(7) 0.8464(6) 0.3458(5) 0.131(4) Uani 1 1 d .
O32 O 0.8880(8) 0.9295(5) 0.3358(5) 0.123(4) Uani 1 1 d .
O33 O 1.0383(9) 0.9529(10) 0.2371(9) 0.242(11) Uani 1 1 d .
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'
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'
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
C145 Sn1 O3 99.4(6) . 2_775
C145 Sn1 O2 100.6(7) . .
O3 Sn1 O2 105.6(3) 2_775 .
C145 Sn1 O1 177.5(6) . .
O3 Sn1 O1 78.9(4) 2_775 .
O2 Sn1 O1 78.1(4) . .
C145 Sn1 O14 96.0(6) . .
O3 Sn1 O14 157.7(4) 2_775 .
O2 Sn1 O14 87.1(4) . .
O1 Sn1 O14 86.2(4) . .
C145 Sn1 O4 93.8(7) . .
O3 Sn1 O4 86.3(4) 2_775 .
O2 Sn1 O4 159.3(4) . .
O1 Sn1 O4 87.9(4) . .
O14 Sn1 O4 76.7(4) . .
C145 Sn1 Sn3 138.6(6) . 2_775
O3 Sn1 Sn3 40.2(3) 2_775 2_775
O2 Sn1 Sn3 100.2(3) . 2_775
O1 Sn1 Sn3 40.2(2) . 2_775
O14 Sn1 Sn3 120.4(4) . 2_775
O4 Sn1 Sn3 77.7(4) . 2_775
C145 Sn1 Sn2 139.3(7) . .
O3 Sn1 Sn2 100.3(3) 2_775 .
O2 Sn1 Sn2 39.6(3) . .
O1 Sn1 Sn2 39.9(2) . .
O14 Sn1 Sn2 77.7(3) . .
O4 Sn1 Sn2 122.6(3) . .
Sn3 Sn1 Sn2 72.78(4) 2_775 .
O3 Sn2 O1 105.8(3) . .
O3 Sn2 O2 78.7(4) . .
O1 Sn2 O2 78.5(4) . .
O3 Sn2 C149 101.9(8) . .
O1 Sn2 C149 98.0(7) . .
O2 Sn2 C149 176.5(7) . .
O3 Sn2 O15 160.6(5) . .
O1 Sn2 O15 85.9(4) . .
O2 Sn2 O15 88.9(5) . .
C149 Sn2 O15 91.4(8) . .
O3 Sn2 O24 87.7(4) . .
O1 Sn2 O24 157.6(4) . .
O2 Sn2 O24 87.0(4) . .
C149 Sn2 O24 96.5(7) . .
O15 Sn2 O24 76.7(5) . .
O3 Sn2 Sn3 40.1(3) . .
O1 Sn2 Sn3 100.5(2) . .
O2 Sn2 Sn3 40.1(2) . .
C149 Sn2 Sn3 141.1(7) . .
O15 Sn2 Sn3 123.7(4) . .
O24 Sn2 Sn3 78.2(3) . .
O3 Sn2 Sn1 100.3(2) . .
O1 Sn2 Sn1 39.9(3) . .
O2 Sn2 Sn1 40.0(2) . .
C149 Sn2 Sn1 136.8(7) . .
O15 Sn2 Sn1 78.7(4) . .
O24 Sn2 Sn1 121.1(4) . .
Sn3 Sn2 Sn1 72.76(4) . .
O2 Sn3 O1 106.3(3) . 2_775
O2 Sn3 O3 77.8(4) . .
O1 Sn3 O3 78.7(3) 2_775 .
O2 Sn3 O5 158.2(4) . 2_775
O1 Sn3 O5 86.8(4) 2_775 2_775
O3 Sn3 O5 88.1(4) . 2_775
O2 Sn3 O25 85.2(4) . .
O1 Sn3 O25 159.5(4) 2_775 .
O3 Sn3 O25 87.6(4) . .
O5 Sn3 O25 77.6(4) 2_775 .
O2 Sn3 C153 101.5(6) . .
O1 Sn3 C153 101.4(7) 2_775 .
O3 Sn3 C153 179.2(7) . .
O5 Sn3 C153 92.7(7) 2_775 .
O25 Sn3 C153 92.6(8) . .
O2 Sn3 Sn1 100.4(3) . 2_775
O1 Sn3 Sn1 40.1(3) 2_775 2_775
O3 Sn3 Sn1 40.1(2) . 2_775
O5 Sn3 Sn1 78.2(4) 2_775 2_775
O25 Sn3 Sn1 122.2(4) . 2_775
C153 Sn3 Sn1 140.1(6) . 2_775
O2 Sn3 Sn2 39.6(3) . .
O1 Sn3 Sn2 100.7(2) 2_775 .
O3 Sn3 Sn2 39.6(2) . .
O5 Sn3 Sn2 121.8(3) 2_775 .
O25 Sn3 Sn2 77.2(3) . .
C153 Sn3 Sn2 139.7(6) . .
Sn1 Sn3 Sn2 72.85(4) 2_775 .
O5 C1 O4 131.7(19) . .
O5 C1 C2 120(2) . .
O4 C1 C2 108(2) . .
O13 C2 O6 140(2) . .
O13 C2 C1 110(2) . .
O6 C2 C1 108.4(17) . .
C40 C3 C4 112.6(14) . .
C40 C3 C8 106.9(15) . .
C4 C3 C8 112.1(14) . .
C11 C6 C7 120.5(16) . .
C11 C6 C5 121.4(16) . .
C7 C6 C5 118.1(15) . .
O6 C7 C8 120.9(14) . .
O6 C7 C6 118.6(14) . .
C8 C7 C6 120.4(15) . .
C9 C8 C7 116.8(15) . .
C9 C8 C3 124.3(14) . .
C7 C8 C3 118.9(14) . .
C10 C9 C8 122.9(15) . .
C9 C10 C11 118.7(15) . .
C9 C10 C13 120.8(15) . .
C11 C10 C13 120.2(16) . .
O7 C11 C6 118.9(16) . .
O7 C11 C10 120.9(15) . .
C6 C11 C10 120.0(16) . .
O7 C12 O8 115.6(18) . .
C10 C13 C14 112.4(15) . .
C10 C13 C18 105.6(15) . .
C14 C13 C18 111.8(15) . .
C17 C16 C21 126(2) . .
C17 C16 C15 118.1(18) . .
C21 C16 C15 116(2) . .
O8 C17 C16 124(2) . .
O8 C17 C18 118(2) . .
C16 C17 C18 118(2) . .
C19 C18 C17 115(2) . .
C19 C18 C13 126.2(18) . .
C17 C18 C13 119.0(18) . .
C20 C19 C18 128.6(19) . .
C19 C20 C21 115.0(18) . .
C19 C20 C23 125.7(18) . .
C21 C20 C23 119.3(19) . .
O9 C21 C20 120.3(18) . .
O9 C21 C16 121.5(19) . .
C20 C21 C16 118(2) . .
O9 C22 O10 113.4(17) . .
C20 C23 C28 106.5(14) . .
C20 C23 C24 111.4(16) . .
C28 C23 C24 113.3(14) . .
C27 C26 C25 128(2) . .
C27 C26 C31 111(2) . .
C25 C26 C31 121.4(19) . .
C28 C27 C26 127(2) . .
C28 C27 O10 117.2(18) . .
C26 C27 O10 115(2) . .
C27 C28 C29 116.1(18) . .
C27 C28 C23 121.3(18) . .
C29 C28 C23 123(2) . .
C30 C29 C28 122.0(19) . .
C31 C30 C29 118.8(19) . .
C31 C30 C33 115.8(17) . .
C29 C30 C33 125.4(19) . .
C30 C31 C26 125(2) . .
C30 C31 O11 125.5(18) . .
C26 C31 O11 110(2) . .
O12 C32 O11 110.1(14) . .
C34 C33 C30 110.4(14) . .
C34 C33 C38 112.0(15) . .
C30 C33 C38 104.8(12) . .
C41 C36 C37 114.8(18) . .
C41 C36 C35 123.8(17) . .
C37 C36 C35 121.4(19) . .
C38 C37 O12 122.4(17) . .
C38 C37 C36 121(2) . .
O12 C37 C36 116.3(18) . .
C37 C38 C39 121.9(17) . .
C37 C38 C33 115.6(18) . .
C39 C38 C33 122.5(16) . .
C38 C39 C40 120.7(17) . .
C39 C40 C41 114.8(18) . .
C39 C40 C3 122.9(16) . .
C41 C40 C3 122.3(16) . .
O13 C41 C36 113.0(17) . .
O13 C41 C40 120.5(17) . .
C36 C41 C40 126.3(17) . .
O15 C42 O14 132.1(17) . .
O15 C42 C43 115(2) . .
O14 C42 C43 112(2) . .
O16 C43 O23 138(2) . .
O16 C43 C42 111(2) . .
O23 C43 C42 106(2) . .
C49 C44 C45 114.6(15) . .
C49 C44 C81 109.6(13) . .
C45 C44 C81 111.6(13) . .
C48 C47 C52 119.0(19) . .
C48 C47 C46 121.4(18) . .
C52 C47 C46 119.5(19) . .
C47 C48 C49 123.4(18) . .
C47 C48 O16 112.9(18) . .
C49 C48 O16 123.4(19) . .
C48 C49 C50 117.1(15) . .
C48 C49 C44 121.5(16) . .
C50 C49 C44 121.2(16) . .
C51 C50 C49 121.2(14) . .
C50 C51 C52 119.3(16) . .
C50 C51 C54 122.9(17) . .
C52 C51 C54 117.5(16) . .
C47 C52 O17 119.1(18) . .
C47 C52 C51 120(2) . .
O17 C52 C51 121.0(18) . .
O17 C53 O18 108.6(13) . .
C51 C54 C59 108.3(13) . .
C51 C54 C55 113.1(15) . .
C59 C54 C55 110.3(13) . .
C62 C57 C58 116(2) . .
C62 C57 C56 124.6(18) . .
C58 C57 C56 119.3(18) . .
C59 C58 C57 124(2) . .
C59 C58 O18 120.1(18) . .
C57 C58 O18 116.2(19) . .
C58 C59 C60 119.9(18) . .
C58 C59 C54 120.0(17) . .
C60 C59 C54 119.7(17) . .
C59 C60 C61 118.2(17) . .
C62 C61 C60 117.2(17) . .
C62 C61 C64 120.8(17) . .
C60 C61 C64 121.9(17) . .
C61 C62 C57 124.9(19) . .
C61 C62 O19 117.5(17) . .
C57 C62 O19 117.4(18) . .
O19 C63 O20 110.1(16) . .
C69 C64 C61 108.2(14) . .
C69 C64 C65 107.9(16) . .
C61 C64 C65 114.5(15) . .
C68 C67 C72 123(2) . .
C68 C67 C66 117(2) . .
C72 C67 C66 120(2) . .
O20 C68 C67 120.3(19) . .
O20 C68 C69 124(2) . .
C67 C68 C69 116(2) . .
C70 C69 C68 118(2) . .
C70 C69 C64 128.3(18) . .
C68 C69 C64 113(2) . .
C69 C70 C71 127(2) . .
C70 C71 C72 116(2) . .
C70 C71 C74 126(2) . .
C72 C71 C74 117(2) . .
O21 C72 C71 122(2) . .
O21 C72 C67 118.5(19) . .
C71 C72 C67 120(2) . .
O22 C73 O21 113.1(16) . .
C71 C74 C79 110.0(15) . .
C71 C74 C75 112.3(16) . .
C79 C74 C75 108.9(14) . .
C78 C77 C82 118.8(16) . .
C78 C77 C76 122.4(16) . .
C82 C77 C76 118.8(15) . .
C79 C78 C77 121.1(18) . .
C79 C78 O22 121.5(17) . .
C77 C78 O22 117.1(16) . .
C80 C79 C78 119.6(16) . .
C80 C79 C74 120.0(15) . .
C78 C79 C74 119.4(17) . .
C79 C80 C81 120.0(15) . .
C82 C81 C80 117.2(16) . .
C82 C81 C44 121.5(15) . .
C80 C81 C44 121.0(14) . .
C81 C82 O23 118.4(15) . .
C81 C82 C77 122.6(16) . .
O23 C82 C77 118.7(15) . .
O25 C83 O24 129.1(16) . .
O25 C83 C84 107.7(19) . .
O24 C83 C84 123.2(19) . .
O33 C84 O26 138(2) . .
O33 C84 C83 107(2) . .
O26 C84 C83 110.4(18) . .
C122 C85 C90 107.4(14) . .
C122 C85 C86 114.6(14) . .
C90 C85 C86 111.8(15) . .
C93 C88 C89 121.8(17) . .
C93 C88 C87 120.7(17) . .
C89 C88 C87 117.5(16) . .
O26 C89 C88 118.6(15) . .
O26 C89 C90 119.0(16) . .
C88 C89 C90 122.3(16) . .
C91 C90 C89 115.2(16) . .
C91 C90 C85 123.8(15) . .
C89 C90 C85 121.0(16) . .
C90 C91 C92 123.3(16) . .
C91 C92 C93 119.3(17) . .
C91 C92 C95 120.1(16) . .
C93 C92 C95 120.6(17) . .
O27 C93 C88 121.9(16) . .
O27 C93 C92 120.3(17) . .
C88 C93 C92 117.8(18) . .
O28 C94 O27 110.5(16) . .
C96 C95 C92 114.7(14) . .
C96 C95 C100 114.4(13) . .
C92 C95 C100 102.3(13) . .
C103 C98 C99 119.2(14) . .
C103 C98 C97 119.9(17) . .
C99 C98 C97 120.9(16) . .
C98 C99 O28 118.8(14) . .
C98 C99 C100 121.8(12) . .
O28 C99 C100 119.3(13) . .
C99 C100 C101 119.7(11) . .
C99 C100 C95 120.6(13) . .
C101 C100 C95 119.7(14) . .
C102 C101 C100 120.1(12) . .
C101 C102 C103 119.6(12) . .
C101 C102 C105 124.7(16) . .
C103 C102 C105 115.7(15) . .
O29 C103 C98 118.9(17) . .
O29 C103 C102 121.3(15) . .
C98 C103 C102 119.6(17) . .
O30 C104 O29 110.0(15) . .
C110 C105 C102 105.9(13) . .
C110 C105 C106 114.3(16) . .
C102 C105 C106 110.3(16) . .
C109 C108 C113 112(2) . .
C109 C108 C107 124(2) . .
C113 C108 C107 123(2) . .
C108 C109 C110 129(2) . .
C108 C109 O30 117(2) . .
C110 C109 O30 113.9(19) . .
C109 C110 C111 111.9(19) . .
C109 C110 C105 124.1(18) . .
C111 C110 C105 123.9(19) . .
C112 C111 C110 121.8(19) . .
C111 C112 C113 117.8(19) . .
C111 C112 C115 120.3(19) . .
C113 C112 C115 122(2) . .
C112 C113 C108 127(2) . .
C112 C113 O31 118.0(19) . .
C108 C113 O31 115(2) . .
O31 C114 O32 109.1(14) . .
C112 C115 C116 112.3(15) . .
C112 C115 C120 106.3(12) . .
C116 C115 C120 110.7(14) . .
C123 C118 C119 117.0(18) . .
C123 C118 C117 122.4(16) . .
C119 C118 C117 120.6(18) . .
C120 C119 C118 120.3(19) . .
C120 C119 O32 122.3(17) . .
C118 C119 O32 117.4(18) . .
C119 C120 C121 119.4(17) . .
C119 C120 C115 116.2(18) . .
C121 C120 C115 124.3(17) . .
C120 C121 C122 121.8(17) . .
C123 C122 C121 117.2(17) . .
C123 C122 C85 121.0(15) . .
C121 C122 C85 121.5(16) . .
C118 C123 C122 123.9(17) . .
C118 C123 O33 112.3(17) . .
C122 C123 O33 123.7(18) . .
C126 C125 C130 110.54(14) . .
C126 C125 C124 115.0(17) . .
C130 C125 C124 116.8(19) . .
C125 C126 C127 117.5(9) . .
C128 C127 C126 110.54(14) . .
C129 C128 C127 110.58(14) . .
C128 C129 C130 129.7(14) . .
C125 C130 C129 106.6(11) . .
C133 C132 C137 111(3) . .
C133 C132 C131 123(4) . .
C137 C132 C131 126(4) . .
C134 C133 C132 120(3) . .
C133 C134 C135 130.8(19) . .
C134 C135 C136 110.47(14) . .
C135 C136 C137 118.3(18) . .
C132 C137 C136 127(3) . .
C140 C139 C144 120.0 . .
C140 C139 C138 117(2) . .
C144 C139 C138 123(2) . .
C141 C140 C139 120.0 . .
C140 C141 C142 120.0 . .
C143 C142 C141 120.0 . .
C142 C143 C144 120.0 . .
C143 C144 C139 120.0 . .
C146 C145 Sn1 110.6(15) . .
C147 C146 C145 95.80(10) . .
C148 C147 C146 100(2) . .
C150 C149 Sn2 112.6(17) . .
C149 C150 C151 108(2) . .
C152 C151 C150 108(3) . .
C154 C153 Sn3 112.4(13) . .
C153 C154 C155 95.80(10) . .
C156 C155 C154 101(2) . .
Sn2 O1 Sn1 100.1(4) . .
Sn2 O1 Sn3 130.6(5) . 2_775
Sn1 O1 Sn3 99.8(3) . 2_775
Sn3 O2 Sn1 130.2(4) . .
Sn3 O2 Sn2 100.3(4) . .
Sn1 O2 Sn2 100.5(4) . .
Sn2 O3 Sn1 131.7(4) . 2_775
Sn2 O3 Sn3 100.3(4) . .
Sn1 O3 Sn3 99.6(4) 2_775 .
C1 O4 Sn1 124.8(12) . .
C1 O5 Sn3 126.4(13) . 2_775
C2 O6 C7 116.1(14) . .
C11 O7 C12 115.6(15) . .
C17 O8 C12 116.7(13) . .
C22 O9 C21 119.0(15) . .
C22 O10 C27 117.5(14) . .
C32 O11 C31 115.9(12) . .
C37 O12 C32 119.6(13) . .
C2 O13 C41 143(2) . .
C42 O14 Sn1 123.8(11) . .
C42 O15 Sn2 127.6(12) . .
C43 O16 C48 137(2) . .
C52 O17 C53 116.8(13) . .
C58 O18 C53 116.5(14) . .
C63 O19 C62 116.5(15) . .
C68 O20 C63 118.5(15) . .
C72 O21 C73 116.3(13) . .
C78 O22 C73 114.7(16) . .
C43 O23 C82 116.6(15) . .
C83 O24 Sn2 128.1(11) . .
C83 O25 Sn3 126.3(11) . .
C84 O26 C89 117.6(15) . .
C93 O27 C94 118.3(15) . .
C94 O28 C99 115.7(14) . .
C103 O29 C104 117.2(15) . .
C104 O30 C109 114.9(13) . .
C114 O31 C113 116.4(14) . .
C114 O32 C119 117.3(14) . .
C84 O33 C123 140.2(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C145 2.109(18) .
Sn1 O3 2.084(8) 2_775
Sn1 O2 2.086(8) .
Sn1 O1 2.083(10) .
Sn1 O14 2.164(10) .
Sn1 O4 2.183(10) .
Sn1 Sn3 3.1881(19) 2_775
Sn1 Sn2 3.1939(18) .
Sn2 O3 2.067(8) .
Sn2 O1 2.082(8) .
Sn2 O2 2.068(10) .
Sn2 C149 2.10(2) .
Sn2 O15 2.110(12) .
Sn2 O24 2.141(11) .
Sn2 Sn3 3.1910(17) .
Sn3 O2 2.089(8) .
Sn3 O1 2.086(8) 2_775
Sn3 O3 2.089(10) .
Sn3 O5 2.170(11) 2_775
Sn3 O25 2.191(10) .
Sn3 C153 2.115(17) .
Sn3 Sn1 3.1881(19) 2_775
C1 O5 1.20(2) .
C1 O4 1.30(2) .
C1 C2 1.57(2) .
C2 O13 1.09(2) .
C2 O6 1.31(2) .
C3 C40 1.45(2) .
C3 C4 1.51(2) .
C3 C8 1.502(18) .
C5 C6 1.54(2) .
C6 C11 1.409(19) .
C6 C7 1.409(19) .
C7 O6 1.350(16) .
C7 C8 1.406(19) .
C8 C9 1.411(18) .
C9 C10 1.410(18) .
C10 C11 1.37(2) .
C10 C13 1.538(19) .
C11 O7 1.359(17) .
C12 O7 1.37(2) .
C12 O8 1.415(19) .
C13 C14 1.53(2) .
C13 C18 1.55(2) .
C15 C16 1.59(2) .
C16 C17 1.31(2) .
C16 C21 1.43(2) .
C17 O8 1.331(19) .
C17 C18 1.47(2) .
C18 C19 1.40(2) .
C19 C20 1.35(2) .
C20 C21 1.43(2) .
C20 C23 1.47(2) .
C21 O9 1.38(2) .
C22 O9 1.357(19) .
C22 O10 1.408(18) .
C23 C28 1.55(2) .
C23 C24 1.59(2) .
C25 C26 1.46(2) .
C26 C27 1.36(2) .
C26 C31 1.47(2) .
C27 C28 1.38(2) .
C27 O10 1.419(19) .
C28 C29 1.42(2) .
C29 C30 1.325(19) .
C30 C31 1.35(2) .
C30 C33 1.57(2) .
C31 O11 1.44(2) .
C32 O12 1.431(19) .
C32 O11 1.461(17) .
C33 C34 1.53(2) .
C33 C38 1.60(2) .
C35 C36 1.53(2) .
C36 C41 1.39(2) .
C36 C37 1.39(2) .
C37 C38 1.37(2) .
C37 O12 1.393(19) .
C38 C39 1.36(2) .
C39 C40 1.402(18) .
C40 C41 1.40(2) .
C41 O13 1.434(19) .
C42 O15 1.20(2) .
C42 O14 1.33(2) .
C42 C43 1.63(2) .
C43 O16 1.15(2) .
C43 O23 1.31(2) .
C44 C49 1.50(2) .
C44 C45 1.574(18) .
C44 C81 1.544(19) .
C46 C47 1.56(2) .
C47 C48 1.35(2) .
C47 C52 1.38(2) .
C48 C49 1.342(19) .
C48 O16 1.42(2) .
C49 C50 1.379(18) .
C50 C51 1.376(19) .
C51 C52 1.36(2) .
C51 C54 1.51(2) .
C52 O17 1.380(19) .
C53 O17 1.421(17) .
C53 O18 1.454(17) .
C54 C59 1.59(2) .
C54 C55 1.595(19) .
C56 C57 1.53(2) .
C57 C62 1.36(2) .
C57 C58 1.39(2) .
C58 C59 1.33(2) .
C58 O18 1.397(18) .
C59 C60 1.39(2) .
C60 C61 1.447(19) .
C61 C62 1.35(2) .
C61 C64 1.49(2) .
C62 O19 1.402(18) .
C63 O19 1.39(2) .
C63 O20 1.42(2) .
C64 C69 1.53(2) .
C64 C65 1.597(19) .
C66 C67 1.63(2) .
C67 C68 1.42(2) .
C67 C72 1.38(2) .
C68 O20 1.35(2) .
C68 C69 1.42(2) .
C69 C70 1.36(2) .
C70 C71 1.34(2) .
C71 C72 1.40(2) .
C71 C74 1.48(2) .
C72 O21 1.37(2) .
C73 O22 1.37(2) .
C73 O21 1.470(19) .
C74 C79 1.56(2) .
C74 C75 1.55(2) .
C76 C77 1.519(19) .
C77 C78 1.38(2) .
C77 C82 1.38(2) .
C78 C79 1.334(19) .
C78 O22 1.377(18) .
C79 C80 1.40(2) .
C80 C81 1.409(18) .
C81 C82 1.360(18) .
C82 O23 1.391(17) .
C83 O25 1.278(19) .
C83 O24 1.23(2) .
C83 C84 1.56(2) .
C84 O33 1.15(2) .
C84 O26 1.28(2) .
C85 C122 1.50(2) .
C85 C90 1.52(2) .
C85 C86 1.56(2) .
C87 C88 1.58(2) .
C88 C93 1.38(2) .
C88 C89 1.37(2) .
C89 O26 1.375(16) .
C89 C90 1.392(19) .
C90 C91 1.39(2) .
C91 C92 1.40(2) .
C92 C93 1.39(2) .
C92 C95 1.56(2) .
C93 O27 1.365(18) .
C94 O28 1.402(18) .
C94 O27 1.401(18) .
C95 C96 1.54(2) .
C95 C100 1.5498(12) .
C97 C98 1.5502(13) .
C98 C103 1.40(2) .
C98 C99 1.368(19) .
C99 O28 1.4000(12) .
C99 C100 1.4002(13) .
C100 C101 1.4000(12) .
C101 C102 1.370(17) .
C102 C103 1.45(2) .
C102 C105 1.541(19) .
C103 O29 1.365(18) .
C104 O30 1.43(2) .
C104 O29 1.4497(12) .
C105 C110 1.49(2) .
C105 C106 1.56(2) .
C107 C108 1.52(2) .
C108 C109 1.34(2) .
C108 C113 1.39(2) .
C109 C110 1.43(2) .
C109 O30 1.443(19) .
C110 C111 1.44(2) .
C111 C112 1.40(2) .
C112 C113 1.34(2) .
C112 C115 1.54(2) .
C113 O31 1.39(2) .
C114 O31 1.426(17) .
C114 O32 1.436(17) .
C115 C116 1.54(2) .
C115 C120 1.547(19) .
C117 C118 1.51(2) .
C118 C123 1.38(2) .
C118 C119 1.43(2) .
C119 C120 1.37(2) .
C119 O32 1.395(19) .
C120 C121 1.38(2) .
C121 C122 1.402(18) .
C122 C123 1.35(2) .
C123 O33 1.424(19) .
C124 C125 1.47(2) .
C125 C126 1.3995(13) .
C125 C130 1.3996(12) .
C126 C127 1.3997(12) .
C127 C128 1.3993(12) .
C128 C129 1.3993(13) .
C129 C130 1.3997(13) .
C131 C132 1.36(3) .
C132 C133 1.35(4) .
C132 C137 1.44(4) .
C133 C134 1.43(3) .
C134 C135 1.3999(13) .
C135 C136 1.4000(13) .
C136 C137 1.50(3) .
C138 C139 1.38(2) .
C139 C140 1.3900 .
C139 C144 1.3900 .
C140 C141 1.3900 .
C141 C142 1.3900 .
C142 C143 1.3900 .
C143 C144 1.3900 .
C145 C146 1.5498(12) .
C146 C147 1.5501(13) .
C147 C148 1.5499(13) .
C149 C150 1.5498(12) .
C150 C151 1.5501(13) .
C151 C152 1.5499(12) .
C153 C154 1.5499(13) .
C154 C155 1.5502(13) .
C155 C156 1.5499(13) .
O1 Sn3 2.086(8) 2_775
O3 Sn1 2.084(8) 2_775
O5 Sn3 2.170(11) 2_775
