#------------------------------------------------------------------------------
#$Date: 2022-03-31 13:10:14 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274176 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/59/1565918.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_1565918
loop_
_publ_author_name
'Debnath, Paresh'
'Das, Ankit'
'Singh, Keisham Surjit'
'Yama, Tage'
'Singh, S.Sureshkumar'
'Butcher, Ray J.'
'Sieroń, Lesław'
'Maniukiewicz, Waldemar'
_publ_section_title
;
 Synthesis, structural characterization and antimicrobial activities of
 triorganotin(IV)azo-carboxylates derived from ortho/para-amino benzoic
 acids and β-naphthol
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119172
_journal_paper_doi               10.1016/j.ica.2019.119172
_journal_volume                  498
_journal_year                    2019
_chemical_formula_moiety         'C29 H38 N2 O3 Sn'
_chemical_formula_sum            'C29 H38 N2 O3 Sn'
_chemical_formula_weight         581.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.016(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.1617(3)
_cell_length_b                   22.7491(6)
_cell_length_c                   21.3638(7)
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      3.0
_cell_volume                     5910.7(3)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker axs kappa apex3 CMOS Diffractometer'
_diffrn_measurement_method       'ω and φ 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  0.1204
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            110753
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.850
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       film
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Flack x determined using 3778 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.051(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1261
_refine_ls_number_reflns         20806
_refine_ls_number_restraints     621
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1608
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1046P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.2095
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                10376
_reflns_number_total             20806
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2019-498-119172.cif
_cod_data_source_block           kss9
_cod_depositor_comments
;

2022-03-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C116 H152 N8 O12 Sn4'
_cod_original_formula_weight         2325.21
_cod_original_formula_moiety         '2(C58 H76 N4 O6 Sn2)'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1565918
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.878
_shelx_estimated_absorpt_t_max   0.916
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn -0.07143(9) 0.43406(6) 0.47619(5) 0.1024(4) Uani 1 1 d . U . . .
Sn2 Sn 0.26811(10) 0.58955(6) 0.41972(6) 0.1057(4) Uani 1 1 d . U . . .
Sn3 Sn 0.82163(10) 0.56550(7) -0.02346(6) 0.1119(5) Uani 1 1 d . U . . .
Sn4 Sn 0.47532(10) 0.41389(6) -0.07802(6) 0.1078(4) Uani 1 1 d . U . . .
C1 C 0.4543(15) 0.6342(9) 0.7529(10) 0.116(5) Uani 1 1 d . U . . .
H1 H 0.4038 0.6089 0.7715 0.139 Uiso 1 1 calc R U . . .
C2 C 0.5411(18) 0.6559(10) 0.7875(13) 0.136(7) Uani 1 1 d . U . . .
H2 H 0.5495 0.6431 0.8286 0.163 Uiso 1 1 calc R U . . .
C3 C 0.615(2) 0.6950(13) 0.7644(17) 0.162(9) Uani 1 1 d . U . . .
H3 H 0.6715 0.7101 0.7888 0.194 Uiso 1 1 calc R U . . .
C4 C 0.6016(18) 0.7100(11) 0.7063(15) 0.144(7) Uani 1 1 d . U . . .
H4 H 0.6527 0.7362 0.6898 0.173 Uiso 1 1 calc R U . . .
C5 C 0.5170(15) 0.6906(10) 0.6654(13) 0.123(6) Uani 1 1 d . U . . .
C6 C 0.4420(13) 0.6496(7) 0.6915(10) 0.098(4) Uani 1 1 d . U . . .
C7 C 0.3546(13) 0.6254(8) 0.6491(9) 0.101(4) Uani 1 1 d . U . . .
C8 C 0.3496(14) 0.6418(8) 0.5835(10) 0.099(4) Uani 1 1 d . U . . .
C9 C 0.4268(19) 0.6879(10) 0.5644(12) 0.138(7) Uani 1 1 d . U . . .
H9 H 0.4211 0.7043 0.5246 0.166 Uiso 1 1 calc R U . . .
C10 C 0.506(2) 0.7068(10) 0.6040(14) 0.137(7) Uani 1 1 d . U . . .
H10 H 0.5579 0.7331 0.5881 0.164 Uiso 1 1 calc R U . . .
C11 C 0.1336(13) 0.5257(7) 0.6836(8) 0.085(4) Uani 1 1 d . U . . .
C12 C 0.1474(15) 0.5234(9) 0.7504(8) 0.106(5) Uani 1 1 d . U . . .
H12 H 0.2056 0.5433 0.7690 0.127 Uiso 1 1 calc R U . . .
C13 C 0.0766(18) 0.4926(10) 0.7861(9) 0.121(6) Uani 1 1 d . U . . .
H13 H 0.0844 0.4928 0.8294 0.146 Uiso 1 1 calc R U . . .
C14 C -0.0074(17) 0.4609(10) 0.7589(9) 0.120(6) Uani 1 1 d . U . . .
H14 H -0.0554 0.4393 0.7838 0.144 Uiso 1 1 calc R U . . .
C15 C -0.0200(15) 0.4612(8) 0.6970(8) 0.103(5) Uani 1 1 d . U . . .
H15 H -0.0756 0.4384 0.6795 0.123 Uiso 1 1 calc R U . . .
C16 C 0.0489(12) 0.4952(7) 0.6559(7) 0.079(3) Uani 1 1 d . U . . .
C17 C 0.0343(13) 0.4948(8) 0.5892(8) 0.090(4) Uani 1 1 d . U . . .
C18 C -0.1288(17) 0.5174(10) 0.4376(9) 0.134(5) Uani 1 1 d D U . . .
H18A H -0.0663 0.5390 0.4213 0.160 Uiso 1 1 calc R U . . .
H18B H -0.1783 0.5095 0.4030 0.160 Uiso 1 1 calc R U . . .
C19 C -0.186(2) 0.5543(10) 0.4844(10) 0.156(7) Uani 1 1 d D U . . .
H19A H -0.1341 0.5701 0.5143 0.188 Uiso 1 1 calc R U . . .
H19B H -0.2400 0.5310 0.5070 0.188 Uiso 1 1 calc R U . . .
C20 C -0.242(2) 0.6031(12) 0.4505(11) 0.184(9) Uani 1 1 d D U . . .
H20A H -0.1905 0.6229 0.4232 0.221 Uiso 1 1 calc R U . . .
H20B H -0.3018 0.5877 0.4251 0.221 Uiso 1 1 calc R U . . .
C21 C -0.285(3) 0.6443(13) 0.4966(12) 0.217(13) Uani 1 1 d D U . . .
H21A H -0.3218 0.6761 0.4756 0.326 Uiso 1 1 calc R U . . .
H21B H -0.3369 0.6244 0.5233 0.326 Uiso 1 1 calc R U . . .
H21C H -0.2261 0.6595 0.5214 0.326 Uiso 1 1 calc R U . . .
C22 C -0.202(2) 0.3716(14) 0.5053(9) 0.182(9) Uani 1 1 d D U . . .
H22A H -0.2673 0.3789 0.4800 0.218 Uiso 1 1 calc R U . . .
H22B H -0.1778 0.3320 0.4962 0.218 Uiso 1 1 calc R U . . .
C23 C -0.234(2) 0.3744(16) 0.5715(11) 0.207(10) Uani 1 1 d D U . . .
H23A H -0.2475 0.4150 0.5834 0.249 Uiso 1 1 calc R U . . .
H23B H -0.1751 0.3592 0.5974 0.249 Uiso 1 1 calc R U . . .
C24 C -0.337(3) 0.3384(18) 0.5816(13) 0.236(12) Uani 1 1 d D U . . .
H24A H -0.3249 0.2971 0.5726 0.284 Uiso 1 1 calc R U . . .
H24B H -0.3978 0.3526 0.5563 0.284 Uiso 1 1 calc R U . . .
C25 C -0.357(4) 0.349(2) 0.6512(15) 0.31(2) Uani 1 1 d D U . . .
H25A H -0.4221 0.3279 0.6640 0.470 Uiso 1 1 calc R U . . .
H25B H -0.2953 0.3351 0.6747 0.470 Uiso 1 1 calc R U . . .
H25C H -0.3675 0.3902 0.6585 0.470 Uiso 1 1 calc R U . . .
C26 C 0.0860(19) 0.3918(12) 0.4588(13) 0.173(8) Uani 1 1 d D U . . .
H26A H 0.1008 0.3950 0.4143 0.207 Uiso 1 1 calc R U . . .
H26B H 0.1418 0.4147 0.4802 0.207 Uiso 1 1 calc R U . . .
C27 C 0.103(3) 0.3285(14) 0.4769(18) 0.268(12) Uani 1 1 d D U . . .
H27A H 0.0355 0.3063 0.4724 0.321 Uiso 1 1 calc R U . . .
H27B H 0.1595 0.3105 0.4511 0.321 Uiso 1 1 calc R U . . .
C28 C 0.138(3) 0.331(2) 0.5427(17) 0.308(15) Uani 1 1 d D U . . .
H28A H 0.0971 0.3026 0.5677 0.370 Uiso 1 1 calc R U . . .
H28B H 0.1264 0.3698 0.5600 0.370 Uiso 1 1 calc R U . . .
C29 C 0.260(3) 0.315(3) 0.541(2) 0.35(2) Uani 1 1 d D U . . .
H29A H 0.2892 0.3160 0.5828 0.518 Uiso 1 1 calc R U . . .
H29B H 0.2694 0.2769 0.5234 0.518 Uiso 1 1 calc R U . . .
H29C H 0.2985 0.3437 0.5158 0.518 Uiso 1 1 calc R U . . .
C30 C -0.3732(17) 0.2883(8) 0.1932(11) 0.118(5) Uani 1 1 d . U . . .
H30 H -0.4321 0.2677 0.2102 0.142 Uiso 1 1 calc R U . . .
C31 C -0.3543(18) 0.2879(10) 0.1307(12) 0.128(6) Uani 1 1 d . U . . .
H31 H -0.4039 0.2692 0.1042 0.154 Uiso 1 1 calc R U . . .
C32 C -0.263(2) 0.3149(11) 0.1056(12) 0.141(8) Uani 1 1 d . U . . .
H32 H -0.2494 0.3116 0.0629 0.169 Uiso 1 1 calc R U . . .
C33 C -0.1911(17) 0.3465(9) 0.1420(8) 0.114(6) Uani 1 1 d . U . . .
H33 H -0.1309 0.3653 0.1242 0.137 Uiso 1 1 calc R U . . .
C34 C -0.2094(13) 0.3496(8) 0.2035(8) 0.090(4) Uani 1 1 d . U . . .
C35 C -0.2997(14) 0.3213(7) 0.2327(9) 0.093(4) Uani 1 1 d . U . . .
C36 C -0.3187(16) 0.3254(8) 0.2949(9) 0.100(5) Uani 1 1 d . U . . .
H36 H -0.3812 0.3073 0.3109 0.120 Uiso 1 1 calc R U . . .
C37 C -0.2531(14) 0.3539(8) 0.3344(8) 0.096(4) Uani 1 1 d . U . . .
H37 H -0.2693 0.3546 0.3769 0.116 Uiso 1 1 calc R U . . .
C38 C -0.1554(14) 0.3842(8) 0.3109(8) 0.094(4) Uani 1 1 d . U . . .
C39 C -0.1347(13) 0.3846(7) 0.2474(7) 0.083(4) Uani 1 1 d . U . . .
C40 C 0.0951(12) 0.4721(7) 0.2133(7) 0.080(4) Uani 1 1 d . U . . .
C41 C 0.1013(15) 0.4637(8) 0.1492(8) 0.105(5) Uani 1 1 d . U . . .
H41 H 0.0491 0.4404 0.1293 0.126 Uiso 1 1 calc R U . . .
C42 C 0.1880(15) 0.4909(11) 0.1126(8) 0.125(7) Uani 1 1 d . U . . .
H42 H 0.1931 0.4843 0.0697 0.150 Uiso 1 1 calc R U . . .
C43 C 0.2638(17) 0.5271(10) 0.1431(9) 0.121(6) Uani 1 1 d . U . . .
H43 H 0.3194 0.5457 0.1207 0.145 Uiso 1 1 calc R U . . .
C44 C 0.2549(16) 0.5347(9) 0.2059(9) 0.106(5) Uani 1 1 d . U . . .
H44 H 0.3069 0.5584 0.2255 0.128 Uiso 1 1 calc R U . . .
C45 C 0.1753(13) 0.5102(7) 0.2423(8) 0.085(4) Uani 1 1 d . U . . .
C46 C 0.1748(15) 0.5216(8) 0.3096(9) 0.096(4) Uani 1 1 d . U . . .
C47 C 0.403(2) 0.6453(13) 0.3915(10) 0.174(9) Uani 1 1 d D U . . .
H47A H 0.3801 0.6857 0.3971 0.208 Uiso 1 1 calc R U . . .
H47B H 0.4634 0.6384 0.4204 0.208 Uiso 1 1 calc R U . . .
C48 C 0.447(2) 0.6401(14) 0.3284(11) 0.185(9) Uani 1 1 d D U . . .
H48A H 0.3908 0.6506 0.2984 0.223 Uiso 1 1 calc R U . . .
H48B H 0.4684 0.5996 0.3207 0.223 Uiso 1 1 calc R U . . .
C49 C 0.546(2) 0.6796(15) 0.3195(13) 0.206(11) Uani 1 1 d D U . . .
H49A H 0.5303 0.7194 0.3328 0.247 Uiso 1 1 calc R U . . .
H49B H 0.6092 0.6650 0.3425 0.247 Uiso 1 1 calc R U . . .
C50 C 0.565(4) 0.677(2) 0.2505(15) 0.31(2) Uani 1 1 d D U . . .
H50A H 0.6272 0.7006 0.2397 0.462 Uiso 1 1 calc R U . . .
H50B H 0.5793 0.6366 0.2385 0.462 Uiso 1 1 calc R U . . .
H50C H 0.5010 0.6907 0.2289 0.462 Uiso 1 1 calc R U . . .
C51 C 0.327(2) 0.5110(10) 0.4627(10) 0.145(6) Uani 1 1 d D U . . .
H51A H 0.3712 0.5213 0.4990 0.174 Uiso 1 1 calc R U . . .
H51B H 0.2650 0.4881 0.4773 0.174 Uiso 1 1 calc R U . . .
C52 C 0.393(3) 0.4750(12) 0.4208(12) 0.200(9) Uani 1 1 d D U . . .
H52A H 0.4429 0.5002 0.3976 0.240 Uiso 1 1 calc R U . . .
H52B H 0.3450 0.4558 0.3909 0.240 Uiso 1 1 calc R U . . .
C53 C 0.457(3) 0.4304(14) 0.4541(14) 0.225(11) Uani 1 1 d D U . . .
H53A H 0.4177 0.4187 0.4917 0.271 Uiso 1 1 calc R U . . .
H53B H 0.5271 0.4469 0.4667 0.271 Uiso 1 1 calc R U . . .
C54 C 0.475(3) 0.3788(12) 0.4146(15) 0.210(13) Uani 1 1 d D U . . .
H54A H 0.5173 0.3502 0.4374 0.315 Uiso 1 1 calc R U . . .
H54B H 0.4059 0.3622 0.4027 0.315 Uiso 1 1 calc R U . . .
H54C H 0.5151 0.3903 0.3777 0.315 Uiso 1 1 calc R U . . .
C55 C 0.112(2) 0.6287(12) 0.4380(12) 0.177(9) Uani 1 1 d D U . . .
H55A H 0.0603 0.5991 0.4243 0.212 Uiso 1 1 calc R U . . .
H55B H 0.1078 0.6289 0.4833 0.212 Uiso 1 1 calc R U . . .
C56 C 0.060(4) 0.6842(16) 0.4198(15) 0.260(12) Uani 1 1 d D U . . .
H56A H 0.1011 0.7174 0.4363 0.312 Uiso 1 1 calc R U . . .
H56B H -0.0146 0.6861 0.4351 0.312 Uiso 1 1 calc R U . . .
C57 C 0.063(4) 0.6843(19) 0.3493(15) 0.300(15) Uani 1 1 d D U . . .
H57A H 0.1371 0.6891 0.3339 0.360 Uiso 1 1 calc R U . . .
H57B H 0.0325 0.6480 0.3328 0.360 Uiso 1 1 calc R U . . .
C58 C -0.008(5) 0.736(3) 0.331(2) 0.39(2) Uani 1 1 d D U . . .
H58A H -0.0104 0.7389 0.2864 0.585 Uiso 1 1 calc R U . . .
H58B H -0.0807 0.7303 0.3473 0.585 Uiso 1 1 calc R U . . .
H58C H 0.0232 0.7711 0.3484 0.585 Uiso 1 1 calc R U . . .
C59 C 0.1389(14) 0.2963(9) 0.2136(11) 0.113(5) Uani 1 1 d . U . . .
H59 H 0.0839 0.2721 0.1976 0.135 Uiso 1 1 calc R U . . .
C60 C 0.1360(16) 0.3108(10) 0.2730(12) 0.121(6) Uani 1 1 d . U . . .
H60 H 0.0810 0.2958 0.2987 0.145 Uiso 1 1 calc R U . . .
C61 C 0.2163(16) 0.3490(9) 0.2981(10) 0.114(5) Uani 1 1 d . U . . .
H61 H 0.2150 0.3598 0.3401 0.137 Uiso 1 1 calc R U . . .
C62 C 0.2957(14) 0.3694(9) 0.2587(8) 0.102(5) Uani 1 1 d . U . . .
H62 H 0.3478 0.3948 0.2755 0.122 Uiso 1 1 calc R U . . .
C63 C 0.3052(13) 0.3559(7) 0.1974(8) 0.089(4) Uani 1 1 d . U . . .
C64 C 0.2281(14) 0.3175(9) 0.1705(9) 0.101(4) Uani 1 1 d . U . . .
C65 C 0.2364(17) 0.3029(11) 0.1089(11) 0.125(6) Uani 1 1 d . U . . .
H65 H 0.1873 0.2748 0.0940 0.150 Uiso 1 1 calc R U . . .
C66 C 0.3086(19) 0.3250(9) 0.0672(9) 0.121(6) Uani 1 1 d . U . . .
H66 H 0.3054 0.3142 0.0253 0.145 Uiso 1 1 calc R U . . .
C67 C 0.3897(13) 0.3654(8) 0.0886(8) 0.097(4) Uani 1 1 d . U . . .
C68 C 0.3916(12) 0.3802(7) 0.1531(8) 0.089(4) Uani 1 1 d . U . . .
C69 C 0.6153(12) 0.4754(7) 0.1859(7) 0.080(4) Uani 1 1 d . U . . .
C70 C 0.6080(15) 0.4804(8) 0.2515(8) 0.102(5) Uani 1 1 d . U . . .
H70 H 0.5503 0.4611 0.2713 0.123 Uiso 1 1 calc R U . . .
C71 C 0.6796(16) 0.5116(9) 0.2881(9) 0.115(6) Uani 1 1 d . U . . .
H71 H 0.6696 0.5143 0.3312 0.138 Uiso 1 1 calc R U . . .
C72 C 0.7690(15) 0.5393(8) 0.2584(8) 0.106(5) Uani 1 1 d . U . . .
H72 H 0.8208 0.5598 0.2817 0.127 Uiso 1 1 calc R U . . .
C73 C 0.7784(15) 0.5356(7) 0.1952(8) 0.097(5) Uani 1 1 d . U . . .
H73 H 0.8372 0.5548 0.1764 0.116 Uiso 1 1 calc R U . . .
C74 C 0.7043(13) 0.5043(7) 0.1559(7) 0.084(4) Uani 1 1 d . U . . .
C75 C 0.7193(14) 0.5053(8) 0.0901(8) 0.095(4) Uani 1 1 d . U . . .
C76 C 0.880(2) 0.4861(10) -0.0604(10) 0.149(6) Uani 1 1 d D U . . .
H76A H 0.8177 0.4656 -0.0788 0.179 Uiso 1 1 calc R U . . .
H76B H 0.9302 0.4954 -0.0941 0.179 Uiso 1 1 calc R U . . .
C77 C 0.935(2) 0.4456(11) -0.0181(10) 0.165(7) Uani 1 1 d D U . . .
H77A H 0.8802 0.4281 0.0092 0.198 Uiso 1 1 calc R U . . .
H77B H 0.9853 0.4678 0.0079 0.198 Uiso 1 1 calc R U . . .
C78 C 0.996(2) 0.3981(12) -0.0497(12) 0.194(9) Uani 1 1 d D U . . .
H78A H 0.9531 0.3824 -0.0840 0.233 Uiso 1 1 calc R U . . .
H78B H 1.0645 0.4135 -0.0666 0.233 Uiso 1 1 calc R U . . .
C79 C 1.020(3) 0.3519(13) -0.0047(15) 0.207(12) Uani 1 1 d D U . . .
H79A H 1.0597 0.3209 -0.0249 0.310 Uiso 1 1 calc R U . . .
H79B H 1.0629 0.3676 0.0290 0.310 Uiso 1 1 calc R U . . .
H79C H 0.9519 0.3367 0.0116 0.310 Uiso 1 1 calc R U . . .
C80 C 0.665(2) 0.6081(14) -0.0346(14) 0.198(10) Uani 1 1 d D U . . .
H80A H 0.6586 0.6150 -0.0793 0.237 Uiso 1 1 calc R U . . .
H80B H 0.6114 0.5783 -0.0245 0.237 Uiso 1 1 calc R U . . .
C81 C 0.624(3) 0.6626(16) -0.0049(19) 0.289(14) Uani 1 1 d D U . . .
H81A H 0.5573 0.6755 -0.0258 0.347 Uiso 1 1 calc R U . . .
H81B H 0.6782 0.6935 -0.0083 0.347 Uiso 1 1 calc R U . . .
C82 C 0.600(4) 0.650(2) 0.0621(17) 0.337(16) Uani 1 1 d D U . . .
H82A H 0.6467 0.6746 0.0885 0.404 Uiso 1 1 calc R U . . .
H82B H 0.6158 0.6094 0.0714 0.404 Uiso 1 1 calc R U . . .
C83 C 0.479(4) 0.664(3) 0.075(2) 0.367(19) Uani 1 1 d D U . . .
H83A H 0.4637 0.6558 0.1187 0.551 Uiso 1 1 calc R U . . .
H83B H 0.4646 0.7042 0.0665 0.551 Uiso 1 1 calc R U . . .
H83C H 0.4338 0.6392 0.0495 0.551 Uiso 1 1 calc R U . . .
C84 C 0.952(3) 0.6264(16) 0.0043(12) 0.219(11) Uani 1 1 d D U . . .
H84A H 1.0187 0.6134 -0.0161 0.263 Uiso 1 1 calc R U . . .
H84B H 0.9335 0.6644 -0.0136 0.263 Uiso 1 1 calc R U . . .
C85 C 0.979(3) 0.6365(19) 0.0698(13) 0.250(12) Uani 1 1 d D U . . .
H85A H 0.9997 0.5997 0.0893 0.300 Uiso 1 1 calc R U . . .
H85B H 0.9147 0.6516 0.0916 0.300 Uiso 1 1 calc R U . . .
C86 C 1.072(3) 0.6800(17) 0.0755(16) 0.280(14) Uani 1 1 d D U . . .
H86A H 1.0438 0.7195 0.0816 0.336 Uiso 1 1 calc R U . . .
H86B H 1.1173 0.6794 0.0382 0.336 Uiso 1 1 calc R U . . .
C87 C 1.137(4) 0.660(2) 0.132(2) 0.39(3) Uani 1 1 d D U . . .
H87A H 1.1984 0.6865 0.1382 0.584 Uiso 1 1 calc R U . . .
H87B H 1.0911 0.6610 0.1684 0.584 Uiso 1 1 calc R U . . .
H87C H 1.1641 0.6212 0.1253 0.584 Uiso 1 1 calc R U . . .
C88 C 0.9385(16) 0.6527(8) -0.3587(8) 0.103(5) Uani 1 1 d . U . . .
H88 H 0.8784 0.6337 -0.3766 0.124 Uiso 1 1 calc R U . . .
C89 C 1.0100(19) 0.6852(10) -0.3965(10) 0.122(6) Uani 1 1 d . U . . .
H89 H 0.9971 0.6873 -0.4393 0.147 Uiso 1 1 calc R U . . .
C90 C 1.0987(16) 0.7139(9) -0.3715(10) 0.117(6) Uani 1 1 d . U . . .
H90 H 1.1459 0.7346 -0.3977 0.141 Uiso 1 1 calc R U . . .
C91 C 1.1183(14) 0.7126(8) -0.3089(9) 0.101(4) Uani 1 1 d . U . . .
H91 H 1.1767 0.7337 -0.2920 0.121 Uiso 1 1 calc R U . . .
C92 C 1.0499(13) 0.6793(7) -0.2704(8) 0.091(4) Uani 1 1 d . U . . .
C93 C 1.0656(16) 0.6789(8) -0.2036(8) 0.102(5) Uani 1 1 d . U . . .
H93 H 1.1238 0.6998 -0.1864 0.122 Uiso 1 1 calc R U . . .
C94 C 0.9964(15) 0.6481(10) -0.1649(9) 0.115(6) Uani 1 1 d . U . . .
H94 H 1.0114 0.6479 -0.1222 0.137 Uiso 1 1 calc R U . . .
C95 C 0.9017(15) 0.6162(8) -0.1871(8) 0.097(4) Uani 1 1 d . U . . .
C96 C 0.8818(13) 0.6164(7) -0.2506(7) 0.085(4) Uani 1 1 d . U . . .
C97 C 0.9560(13) 0.6485(7) -0.2966(8) 0.084(4) Uani 1 1 d . U . . .
C98 C 0.6466(12) 0.5268(7) -0.2877(7) 0.082(4) Uani 1 1 d . U . . .
C99 C 0.6426(15) 0.5374(8) -0.3502(8) 0.103(5) Uani 1 1 d . U . . .
H99 H 0.6954 0.5607 -0.3696 0.123 Uiso 1 1 calc R U . . .
C100 C 0.5552(15) 0.5117(11) -0.3855(9) 0.124(7) Uani 1 1 d . U . . .
H100 H 0.5519 0.5171 -0.4287 0.148 Uiso 1 1 calc R U . . .
C101 C 0.4773(16) 0.4796(9) -0.3563(9) 0.111(6) Uani 1 1 d . U . . .
H101 H 0.4188 0.4645 -0.3792 0.134 Uiso 1 1 calc R U . . .
C102 C 0.4833(15) 0.4690(8) -0.2937(9) 0.100(5) Uani 1 1 d . U . . .
H102 H 0.4297 0.4455 -0.2754 0.120 Uiso 1 1 calc R U . . .
C103 C 0.5665(13) 0.4920(7) -0.2560(8) 0.086(4) Uani 1 1 d . U . . .
C104 C 0.5705(15) 0.4795(9) -0.1892(8) 0.099(5) Uani 1 1 d . U . . .
C105 C 0.342(3) 0.3546(15) -0.1031(11) 0.202(10) Uani 1 1 d D U . . .
H10A H 0.3645 0.3148 -0.0930 0.242 Uiso 1 1 calc R U . . .
H10B H 0.2790 0.3639 -0.0771 0.242 Uiso 1 1 calc R U . . .
C106 C 0.306(3) 0.3558(18) -0.1700(13) 0.239(12) Uani 1 1 d D U . . .
H10C H 0.2984 0.3963 -0.1835 0.286 Uiso 1 1 calc R U . . .
H10D H 0.3620 0.3374 -0.1957 0.286 Uiso 1 1 calc R U . . .
C107 C 0.202(3) 0.325(2) -0.1790(15) 0.275(14) Uani 1 1 d D U . . .
H10E H 0.1475 0.3389 -0.1494 0.330 Uiso 1 1 calc R U . . .
H10F H 0.2113 0.2833 -0.1749 0.330 Uiso 1 1 calc R U . . .
C108 C 0.172(4) 0.343(3) -0.2464(18) 0.36(2) Uani 1 1 d D U . . .
H10G H 0.1033 0.3248 -0.2576 0.534 Uiso 1 1 calc R U . . .
H10H H 0.1652 0.3848 -0.2492 0.534 Uiso 1 1 calc R U . . .
H10I H 0.2284 0.3296 -0.2745 0.534 Uiso 1 1 calc R U . . .
C109 C 0.418(2) 0.4927(10) -0.0399(11) 0.149(6) Uani 1 1 d D U . . .
H10J H 0.3857 0.4845 0.0007 0.179 Uiso 1 1 calc R U . . .
H10K H 0.4802 0.5186 -0.0331 0.179 Uiso 1 1 calc R U . . .
C110 C 0.335(3) 0.5241(13) -0.0788(14) 0.216(10) Uani 1 1 d D U . . .
H11A H 0.2761 0.4974 -0.0897 0.259 Uiso 1 1 calc R U . . .
H11B H 0.3695 0.5374 -0.1173 0.259 Uiso 1 1 calc R U . . .
C111 C 0.290(3) 0.5757(14) -0.0440(14) 0.240(12) Uani 1 1 d D U . . .
H11C H 0.2233 0.5643 -0.0219 0.288 Uiso 1 1 calc R U . . .
H11D H 0.3428 0.5895 -0.0135 0.288 Uiso 1 1 calc R U . . .
C112 C 0.265(3) 0.6225(13) -0.0885(17) 0.246(16) Uani 1 1 d D U . . .
H11E H 0.2353 0.6558 -0.0665 0.369 Uiso 1 1 calc R U . . .
H11F H 0.3306 0.6338 -0.1100 0.369 Uiso 1 1 calc R U . . .
H11G H 0.2115 0.6087 -0.1183 0.369 Uiso 1 1 calc R U . . .
C113 C 0.631(2) 0.3722(12) -0.0617(15) 0.221(11) Uani 1 1 d D U . . .
H11H H 0.6855 0.4018 -0.0724 0.265 Uiso 1 1 calc R U . . .
H11I H 0.6356 0.3677 -0.0166 0.265 Uiso 1 1 calc R U . . .
C114 C 0.675(3) 0.3170(15) -0.0871(18) 0.269(13) Uani 1 1 d D U . . .
H11J H 0.6359 0.2841 -0.0691 0.323 Uiso 1 1 calc R U . . .
H11K H 0.7522 0.3133 -0.0757 0.323 Uiso 1 1 calc R U . . .
C115 C 0.664(3) 0.3155(19) -0.1563(18) 0.293(15) Uani 1 1 d D U . . .
H11L H 0.5950 0.3325 -0.1693 0.351 Uiso 1 1 calc R U . . .
H11M H 0.6687 0.2755 -0.1717 0.351 Uiso 1 1 calc R U . . .
C116 C 0.761(4) 0.352(3) -0.181(2) 0.38(2) Uani 1 1 d D U . . .
H11N H 0.7589 0.3529 -0.2255 0.567 Uiso 1 1 calc R U . . .
H11O H 0.7554 0.3913 -0.1646 0.567 Uiso 1 1 calc R U . . .
H11P H 0.8287 0.3347 -0.1669 0.567 Uiso 1 1 calc R U . . .
N1 N 0.2875(9) 0.5904(6) 0.6794(6) 0.088(3) Uani 1 1 d . U . . .
N2 N 0.2058(9) 0.5620(6) 0.6491(6) 0.085(3) Uani 1 1 d . U . . .
H2A H 0.1978 0.5660 0.6093 0.102 Uiso 1 1 calc R U . . .
N3 N -0.0566(9) 0.4130(6) 0.2171(5) 0.079(3) Uani 1 1 d . U . . .
N4 N 0.0159(9) 0.4464(6) 0.2478(6) 0.084(3) Uani 1 1 d . U . . .
H4A H 0.0121 0.4513 0.2876 0.100 Uiso 1 1 calc R U . . .
N5 N 0.4640(10) 0.4139(6) 0.1822(6) 0.091(3) Uani 1 1 d . U . . .
N6 N 0.5445(9) 0.4418(6) 0.1507(6) 0.084(3) Uani 1 1 d . U . . .
H6 H 0.5513 0.4388 0.1108 0.101 Uiso 1 1 calc R U . . .
N7 N 0.8024(10) 0.5884(6) -0.2811(5) 0.086(3) Uani 1 1 d . U . . .
N8 N 0.7296(10) 0.5539(6) -0.2509(6) 0.092(3) Uani 1 1 d . U . . .
H8 H 0.7333 0.5485 -0.2111 0.111 Uiso 1 1 calc R U . . .
O1 O 0.2837(10) 0.6184(6) 0.5475(6) 0.117(4) Uani 1 1 d . U . . .
O2 O 0.0905(9) 0.5219(6) 0.5504(5) 0.104(3) Uani 1 1 d . U . . .
O3 O -0.0447(10) 0.4588(6) 0.5705(5) 0.121(4) Uani 1 1 d . U . . .
O4 O -0.0925(9) 0.4101(6) 0.3520(5) 0.105(3) Uani 1 1 d . U . . .
O5 O 0.1099(10) 0.4987(6) 0.3453(5) 0.110(4) Uani 1 1 d . U . . .
O6 O 0.2494(10) 0.5596(7) 0.3283(6) 0.123(4) Uani 1 1 d . U . . .
O7 O 0.4581(10) 0.3883(6) 0.0489(5) 0.109(4) Uani 1 1 d . U . . .
O8 O 0.6597(10) 0.4780(5) 0.0521(5) 0.104(3) Uani 1 1 d . U . . .
O9 O 0.8000(10) 0.5383(7) 0.0699(5) 0.123(4) Uani 1 1 d . U . . .
O10 O 0.8381(10) 0.5905(6) -0.1483(6) 0.118(4) Uani 1 1 d . U . . .
O11 O 0.6342(10) 0.5010(6) -0.1533(5) 0.109(4) Uani 1 1 d . U . . .
O12 O 0.4943(10) 0.4418(6) -0.1695(6) 0.120(4) Uani 1 1 d . U . . .
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'
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
O3 Sn1 C26 98.3(8) . .
O3 Sn1 C18 100.2(6) . .
C26 Sn1 C18 127.0(9) . .
O3 Sn1 C22 90.8(6) . .
C26 Sn1 C22 113.3(12) . .
C18 Sn1 C22 115.6(11) . .
O6 Sn2 C55 102.2(9) . .
O6 Sn2 C51 99.6(7) . .
C55 Sn2 C51 124.8(9) . .
O6 Sn2 C47 90.7(7) . .
C55 Sn2 C47 118.8(12) . .
C51 Sn2 C47 110.8(12) . .
C76 Sn3 O9 98.3(7) . .
C76 Sn3 C80 130.3(11) . .
O9 Sn3 C80 97.3(9) . .
C76 Sn3 C84 113.9(13) . .
O9 Sn3 C84 91.2(8) . .
C80 Sn3 C84 112.6(15) . .
O12 Sn4 C109 98.2(7) . .
O12 Sn4 C113 101.0(10) . .
C109 Sn4 C113 127.6(10) . .
O12 Sn4 C105 92.3(7) . .
C109 Sn4 C105 112.3(13) . .
C113 Sn4 C105 115.1(13) . .
C6 C1 C2 120(2) . .
C6 C1 H1 119.8 . .
C2 C1 H1 119.8 . .
C3 C2 C1 123(3) . .
C3 C2 H2 118.5 . .
C1 C2 H2 118.5 . .
C4 C3 C2 116(3) . .
C4 C3 H3 121.9 . .
C2 C3 H3 121.9 . .
C3 C4 C5 127(3) . .
C3 C4 H4 116.7 . .
C5 C4 H4 116.7 . .
C10 C5 C6 120(2) . .
C10 C5 C4 125(2) . .
C6 C5 C4 115(3) . .
C1 C6 C5 118.5(19) . .
C1 C6 C7 124.3(18) . .
C5 C6 C7 117.2(19) . .
N1 C7 C8 127.3(16) . .
N1 C7 C6 111.4(17) . .
C8 C7 C6 121.2(17) . .
O1 C8 C7 121.3(17) . .
O1 C8 C9 123(2) . .
C7 C8 C9 115.3(19) . .
C10 C9 C8 121(2) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C9 C10 C5 125(2) . .
C9 C10 H10 117.3 . .
C5 C10 H10 117.3 . .
C16 C11 N2 122.4(14) . .
C16 C11 C12 119.7(15) . .
N2 C11 C12 117.8(14) . .
C13 C12 C11 120.5(17) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C14 120.4(19) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C15 C14 C13 120.0(19) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C16 122.8(17) . .
C14 C15 H15 118.6 . .
C16 C15 H15 118.6 . .
C11 C16 C17 121.5(15) . .
C11 C16 C15 116.4(15) . .
C17 C16 C15 122.0(14) . .
O2 C17 O3 120.4(15) . .
O2 C17 C16 126.3(14) . .
O3 C17 C16 113.2(14) . .
C19 C18 Sn1 112.9(14) . .
C19 C18 H18A 109.0 . .
Sn1 C18 H18A 109.0 . .
C19 C18 H18B 109.0 . .
Sn1 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
C18 C19 C20 108.1(17) . .
C18 C19 H19A 110.1 . .
C20 C19 H19A 110.1 . .
C18 C19 H19B 110.1 . .
C20 C19 H19B 110.1 . .
H19A C19 H19B 108.4 . .
C21 C20 C19 108.4(18) . .
C21 C20 H20A 110.0 . .
C19 C20 H20A 110.0 . .
C21 C20 H20B 110.0 . .
C19 C20 H20B 110.0 . .
H20A C20 H20B 108.4 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 Sn1 115.5(15) . .
C23 C22 H22A 108.4 . .
Sn1 C22 H22A 108.4 . .
C23 C22 H22B 108.4 . .
Sn1 C22 H22B 108.4 . .
H22A C22 H22B 107.5 . .
C22 C23 C24 109.3(19) . .
C22 C23 H23A 109.8 . .
C24 C23 H23A 109.8 . .
C22 C23 H23B 109.8 . .
C24 C23 H23B 109.8 . .
H23A C23 H23B 108.3 . .
C23 C24 C25 100.8(19) . .
C23 C24 H24A 111.6 . .
C25 C24 H24A 111.6 . .
C23 C24 H24B 111.6 . .
C25 C24 H24B 111.6 . .
H24A C24 H24B 109.4 . .
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 . .
C27 C26 Sn1 120(2) . .
C27 C26 H26A 107.3 . .
Sn1 C26 H26A 107.3 . .
C27 C26 H26B 107.3 . .
Sn1 C26 H26B 107.3 . .
H26A C26 H26B 106.9 . .
C28 C27 C26 105(2) . .
C28 C27 H27A 110.8 . .
C26 C27 H27A 110.8 . .
C28 C27 H27B 110.9 . .
C26 C27 H27B 110.9 . .
H27A C27 H27B 108.9 . .
C27 C28 C29 104(2) . .
C27 C28 H28A 110.9 . .
C29 C28 H28A 110.9 . .
C27 C28 H28B 110.9 . .
C29 C28 H28B 110.9 . .
H28A C28 H28B 108.9 . .
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 C35 118(2) . .
C31 C30 H30 120.8 . .
C35 C30 H30 120.8 . .
C30 C31 C32 121(2) . .
C30 C31 H31 119.4 . .
C32 C31 H31 119.4 . .
C33 C32 C31 122(2) . .
C33 C32 H32 119.1 . .
C31 C32 H32 119.1 . .
C34 C33 C32 119(2) . .
C34 C33 H33 120.6 . .
C32 C33 H33 120.6 . .
C33 C34 C35 122.6(17) . .
C33 C34 C39 122.2(16) . .
C35 C34 C39 115.2(15) . .
C36 C35 C34 122.3(17) . .
C36 C35 C30 120.3(18) . .
C34 C35 C30 117.4(18) . .
C37 C36 C35 123.7(18) . .
C37 C36 H36 118.2 . .
C35 C36 H36 118.2 . .
C36 C37 C38 119.9(16) . .
C36 C37 H37 120.1 . .
C38 C37 H37 120.1 . .
O4 C38 C39 123.5(16) . .
O4 C38 C37 117.2(15) . .
C39 C38 C37 119.3(16) . .
N3 C39 C38 128.1(15) . .
N3 C39 C34 112.5(13) . .
C38 C39 C34 119.4(15) . .
N4 C40 C41 121.4(15) . .
N4 C40 C45 120.5(14) . .
C41 C40 C45 118.0(15) . .
C40 C41 C42 120.9(17) . .
C40 C41 H41 119.5 . .
C42 C41 H41 119.5 . .
C43 C42 C41 118.6(17) . .
C43 C42 H42 120.7 . .
C41 C42 H42 120.7 . .
C44 C43 C42 118.9(18) . .
C44 C43 H43 120.5 . .
C42 C43 H43 120.5 . .
C43 C44 C45 124.7(18) . .
C43 C44 H44 117.6 . .
C45 C44 H44 117.6 . .
C44 C45 C40 118.7(16) . .
C44 C45 C46 119.5(16) . .
C40 C45 C46 121.8(15) . .
O5 C46 O6 122.8(17) . .
O5 C46 C45 122.9(16) . .
O6 C46 C45 114.3(16) . .
C48 C47 Sn2 119.4(15) . .
C48 C47 H47A 107.5 . .
Sn2 C47 H47A 107.5 . .
C48 C47 H47B 107.5 . .
Sn2 C47 H47B 107.5 . .
H47A C47 H47B 107.0 . .
C47 C48 C49 111.1(19) . .
C47 C48 H48A 109.4 . .
C49 C48 H48A 109.4 . .
C47 C48 H48B 109.4 . .
C49 C48 H48B 109.4 . .
H48A C48 H48B 108.0 . .
C50 C49 C48 103(2) . .
C50 C49 H49A 111.2 . .
C48 C49 H49A 111.2 . .
C50 C49 H49B 111.2 . .
C48 C49 H49B 111.2 . .
H49A C49 H49B 109.1 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C52 C51 Sn2 113.0(16) . .
C52 C51 H51A 109.0 . .
Sn2 C51 H51A 109.0 . .
C52 C51 H51B 109.0 . .
Sn2 C51 H51B 109.0 . .
H51A C51 H51B 107.8 . .
C51 C52 C53 112(2) . .
C51 C52 H52A 109.1 . .
C53 C52 H52A 109.1 . .
C51 C52 H52B 109.1 . .
C53 C52 H52B 109.1 . .
H52A C52 H52B 107.8 . .
C52 C53 C54 111(2) . .
C52 C53 H53A 109.5 . .
C54 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
C54 C53 H53B 109.5 . .
H53A C53 H53B 108.0 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C56 C55 Sn2 134(2) . .
C56 C55 H55A 103.7 . .
Sn2 C55 H55A 103.7 . .
C56 C55 H55B 103.7 . .
Sn2 C55 H55B 103.7 . .
H55A C55 H55B 105.3 . .
C55 C56 C57 105(2) . .
C55 C56 H56A 110.8 . .
C57 C56 H56A 110.8 . .
C55 C56 H56B 110.8 . .
C57 C56 H56B 110.8 . .
H56A C56 H56B 108.8 . .
C58 C57 C56 104(2) . .
C58 C57 H57A 110.9 . .
C56 C57 H57A 110.9 . .
C58 C57 H57B 110.9 . .
C56 C57 H57B 110.9 . .
H57A C57 H57B 108.9 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C60 C59 C64 122(2) . .
C60 C59 H59 119.0 . .
C64 C59 H59 119.0 . .
C59 C60 C61 120(2) . .
C59 C60 H60 119.9 . .
C61 C60 H60 119.9 . .
C62 C61 C60 118(2) . .
C62 C61 H61 121.2 . .
C60 C61 H61 121.2 . .
C63 C62 C61 125.7(19) . .
C63 C62 H62 117.2 . .
C61 C62 H62 117.2 . .
C62 C63 C64 118.7(16) . .
C62 C63 C68 125.6(16) . .
C64 C63 C68 115.7(16) . .
C65 C64 C63 119.9(18) . .
C65 C64 C59 124.6(18) . .
C63 C64 C59 115.5(18) . .
C66 C65 C64 126.5(19) . .
C66 C65 H65 116.7 . .
C64 C65 H65 116.7 . .
C65 C66 C67 118.8(18) . .
C65 C66 H66 120.6 . .
C67 C66 H66 120.6 . .
O7 C67 C68 121.9(15) . .
O7 C67 C66 119.6(17) . .
C68 C67 C66 118.5(16) . .
N5 C68 C67 127.2(15) . .
N5 C68 C63 112.3(14) . .
C67 C68 C63 120.5(15) . .
N6 C69 C70 123.3(14) . .
N6 C69 C74 119.3(14) . .
C70 C69 C74 117.4(14) . .
C71 C70 C69 124.7(17) . .
C71 C70 H70 117.6 . .
C69 C70 H70 117.6 . .
C70 C71 C72 117.7(18) . .
C70 C71 H71 121.1 . .
C72 C71 H71 121.1 . .
C73 C72 C71 119.1(16) . .
C73 C72 H72 120.4 . .
C71 C72 H72 120.4 . .
C72 C73 C74 124.3(16) . .
C72 C73 H73 117.8 . .
C74 C73 H73 117.8 . .
C75 C74 C69 123.5(14) . .
C75 C74 C73 119.7(15) . .
C69 C74 C73 116.7(15) . .
O8 C75 O9 120.3(16) . .
O8 C75 C74 124.1(16) . .
O9 C75 C74 115.6(15) . .
C77 C76 Sn3 117.9(16) . .
C77 C76 H76A 107.8 . .
Sn3 C76 H76A 107.8 . .
C77 C76 H76B 107.8 . .
Sn3 C76 H76B 107.8 . .
H76A C76 H76B 107.2 . .
C76 C77 C78 114.4(18) . .
C76 C77 H77A 108.7 . .
C78 C77 H77A 108.7 . .
C76 C77 H77B 108.7 . .
C78 C77 H77B 108.7 . .
H77A C77 H77B 107.6 . .
C79 C78 C77 109(2) . .
C79 C78 H78A 109.9 . .
C77 C78 H78A 109.9 . .
C79 C78 H78B 109.9 . .
C77 C78 H78B 109.9 . .
H78A C78 H78B 108.3 . .
C78 C79 H79A 109.5 . .
C78 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C78 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C81 C80 Sn3 129(3) . .
C81 C80 H80A 105.0 . .
Sn3 C80 H80A 105.0 . .
C81 C80 H80B 105.0 . .
Sn3 C80 H80B 105.0 . .
H80A C80 H80B 105.8 . .
C80 C81 C82 109(3) . .
C80 C81 H81A 109.9 . .
C82 C81 H81A 109.9 . .
C80 C81 H81B 109.9 . .
C82 C81 H81B 109.9 . .
H81A C81 H81B 108.3 . .
C81 C82 C83 109(3) . .
C81 C82 H82A 109.9 . .
C83 C82 H82A 109.8 . .
C81 C82 H82B 109.9 . .
C83 C82 H82B 109.9 . .
H82A C82 H82B 108.3 . .
C82 C83 H83A 109.5 . .
C82 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C82 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C85 C84 Sn3 121.6(17) . .
C85 C84 H84A 106.9 . .
Sn3 C84 H84A 106.9 . .
C85 C84 H84B 106.9 . .
Sn3 C84 H84B 106.9 . .
H84A C84 H84B 106.7 . .
C84 C85 C86 110(2) . .
C84 C85 H85A 109.6 . .
C86 C85 H85A 109.6 . .
C84 C85 H85B 109.6 . .
C86 C85 H85B 109.6 . .
H85A C85 H85B 108.1 . .
C85 C86 C87 105(2) . .
C85 C86 H86A 110.7 . .
C87 C86 H86A 110.7 . .
C85 C86 H86B 110.7 . .
C87 C86 H86B 110.7 . .
H86A C86 H86B 108.8 . .
C86 C87 H87A 109.5 . .
C86 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C86 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C97 C88 C89 120.5(19) . .
C97 C88 H88 119.7 . .
C89 C88 H88 119.7 . .
C90 C89 C88 121(2) . .
C90 C89 H89 119.4 . .
C88 C89 H89 119.4 . .
C91 C90 C89 120.7(18) . .
C91 C90 H90 119.7 . .
C89 C90 H90 119.7 . .
C90 C91 C92 119.2(18) . .
C90 C91 H91 120.4 . .
C92 C91 H91 120.4 . .
C91 C92 C93 120.6(16) . .
C91 C92 C97 120.3(16) . .
C93 C92 C97 118.9(15) . .
C94 C93 C92 121.4(17) . .
C94 C93 H93 119.3 . .
C92 C93 H93 119.3 . .
C93 C94 C95 123.2(17) . .
C93 C94 H94 118.4 . .
C95 C94 H94 118.4 . .
O10 C95 C96 122.3(16) . .
O10 C95 C94 120.1(16) . .
C96 C95 C94 117.6(16) . .
N7 C96 C95 127.6(15) . .
N7 C96 C97 110.1(13) . .
C95 C96 C97 122.2(15) . .
C88 C97 C92 118.0(16) . .
C88 C97 C96 125.2(15) . .
C92 C97 C96 116.7(14) . .
C99 C98 N8 119.6(15) . .
C99 C98 C103 122.7(16) . .
N8 C98 C103 117.7(14) . .
C98 C99 C100 118.3(17) . .
C98 C99 H99 120.8 . .
C100 C99 H99 120.8 . .
C101 C100 C99 119.9(17) . .
C101 C100 H100 120.0 . .
C99 C100 H100 120.0 . .
C100 C101 C102 120.9(18) . .
C100 C101 H101 119.5 . .
C102 C101 H101 119.5 . .
C101 C102 C103 122.6(18) . .
C101 C102 H102 118.7 . .
C103 C102 H102 118.7 . .
C102 C103 C98 115.5(15) . .
C102 C103 C104 121.2(16) . .
C98 C103 C104 123.4(15) . .
O11 C104 O12 120.8(16) . .
O11 C104 C103 124.9(17) . .
O12 C104 C103 114.3(16) . .
C106 C105 Sn4 116.2(16) . .
C106 C105 H10A 108.2 . .
Sn4 C105 H10A 108.2 . .
C106 C105 H10B 108.2 . .
Sn4 C105 H10B 108.2 . .
H10A C105 H10B 107.4 . .
C107 C106 C105 112(2) . .
C107 C106 H10C 109.2 . .
C105 C106 H10C 109.2 . .
C107 C106 H10D 109.2 . .
C105 C106 H10D 109.2 . .
H10C C106 H10D 107.9 . .
C106 C107 C108 102(2) . .
C106 C107 H10E 111.3 . .
C108 C107 H10E 111.3 . .
C106 C107 H10F 111.3 . .
C108 C107 H10F 111.3 . .
H10E C107 H10F 109.2 . .
C107 C108 H10G 109.5 . .
C107 C108 H10H 109.5 . .
H10G C108 H10H 109.5 . .
C107 C108 H10I 109.5 . .
H10G C108 H10I 109.5 . .
H10H C108 H10I 109.5 . .
C110 C109 Sn4 114.8(17) . .
C110 C109 H10J 108.6 . .
Sn4 C109 H10J 108.6 . .
C110 C109 H10K 108.6 . .
Sn4 C109 H10K 108.6 . .
H10J C109 H10K 107.6 . .
C109 C110 C111 110(2) . .
C109 C110 H11A 109.6 . .
C111 C110 H11A 109.6 . .
C109 C110 H11B 109.6 . .
C111 C110 H11B 109.6 . .
H11A C110 H11B 108.1 . .
C112 C111 C110 109(2) . .
C112 C111 H11C 109.9 . .
C110 C111 H11C 109.9 . .
C112 C111 H11D 109.9 . .
C110 C111 H11D 109.9 . .
H11C C111 H11D 108.3 . .
C111 C112 H11E 109.5 . .
C111 C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
C111 C112 H11G 109.5 . .
H11E C112 H11G 109.5 . .
H11F C112 H11G 109.5 . .
C114 C113 Sn4 130(2) . .
C114 C113 H11H 104.9 . .
Sn4 C113 H11H 104.9 . .
C114 C113 H11I 104.9 . .
Sn4 C113 H11I 104.9 . .
H11H C113 H11I 105.8 . .
C113 C114 C115 111(2) . .
C113 C114 H11J 109.5 . .
C115 C114 H11J 109.5 . .
C113 C114 H11K 109.5 . .
C115 C114 H11K 109.5 . .
H11J C114 H11K 108.1 . .
C114 C115 C116 105(2) . .
C114 C115 H11L 110.8 . .
C116 C115 H11L 110.8 . .
C114 C115 H11M 110.8 . .
C116 C115 H11M 110.7 . .
H11L C115 H11M 108.8 . .
C115 C116 H11N 109.5 . .
C115 C116 H11O 109.5 . .
H11N C116 H11O 109.5 . .
C115 C116 H11P 109.5 . .
H11N C116 H11P 109.5 . .
H11O C116 H11P 109.5 . .
C7 N1 N2 120.8(14) . .
N1 N2 C11 119.2(13) . .
N1 N2 H2A 120.4 . .
C11 N2 H2A 120.4 . .
C39 N3 N4 120.9(12) . .
N3 N4 C40 116.8(12) . .
N3 N4 H4A 121.6 . .
C40 N4 H4A 121.6 . .
C68 N5 N6 121.5(13) . .
N5 N6 C69 116.4(12) . .
N5 N6 H6 121.8 . .
C69 N6 H6 121.8 . .
C96 N7 N8 121.4(12) . .
N7 N8 C98 117.0(12) . .
N7 N8 H8 121.5 . .
C98 N8 H8 121.5 . .
C17 O3 Sn1 124.3(10) . .
C46 O6 Sn2 125.1(11) . .
C75 O9 Sn3 125.1(11) . .
C104 O12 Sn4 125.0(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O3 2.116(11) .
Sn1 C26 2.17(2) .
Sn1 C18 2.18(2) .
Sn1 C22 2.22(2) .
Sn2 O6 2.082(13) .
Sn2 C55 2.13(2) .
Sn2 C51 2.13(2) .
Sn2 C47 2.162(19) .
Sn3 C76 2.09(2) .
Sn3 O9 2.105(12) .
Sn3 C80 2.15(3) .
Sn3 C84 2.19(2) .
Sn4 O12 2.068(13) .
Sn4 C109 2.09(2) .
Sn4 C113 2.15(2) .
Sn4 C105 2.18(2) .
C1 C6 1.36(3) .
C1 C2 1.38(3) .
C1 H1 0.9300 .
C2 C3 1.36(4) .
C2 H2 0.9300 .
C3 C4 1.30(4) .
C3 H3 0.9300 .
C4 C5 1.42(3) .
C4 H4 0.9300 .
C5 C10 1.37(3) .
C5 C6 1.42(3) .
C6 C7 1.50(2) .
C7 N1 1.31(2) .
C7 C8 1.45(2) .
C8 O1 1.23(2) .
C8 C9 1.47(3) .
C9 C10 1.35(3) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C16 1.37(2) .
C11 N2 1.413(19) .
C11 C12 1.44(2) .
C12 C13 1.35(2) .
C12 H12 0.9300 .
C13 C14 1.38(3) .
C13 H13 0.9300 .
C14 C15 1.33(2) .
C14 H14 0.9300 .
C15 C16 1.44(2) .
C15 H15 0.9300 .
C16 C17 1.44(2) .
C17 O2 1.238(18) .
C17 O3 1.324(19) .
C18 C19 1.48(2) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.49(2) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.46(2) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.47(2) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.51(2) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.53(2) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.50(2) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.47(3) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.53(3) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.36(3) .
C30 C35 1.44(3) .
C30 H30 0.9300 .
C31 C32 1.38(3) .
C31 H31 0.9300 .
C32 C33 1.37(3) .
C32 H32 0.9300 .
C33 C34 1.33(2) .
C33 H33 0.9300 .
C34 C35 1.42(2) .
C34 C39 1.53(2) .
C35 C36 1.35(2) .
C36 C37 1.33(2) .
C36 H36 0.9300 .
C37 C38 1.46(2) .
C37 H37 0.9300 .
C38 O4 1.306(19) .
C38 C39 1.38(2) .
C39 N3 1.319(18) .
C40 N4 1.346(19) .
C40 C41 1.38(2) .
C40 C45 1.45(2) .
C41 C42 1.45(3) .
C41 H41 0.9300 .
C42 C43 1.40(3) .
C42 H42 0.9300 .
C43 C44 1.36(3) .
C43 H43 0.9300 .
C44 C45 1.36(2) .
C44 H44 0.9300 .
C45 C46 1.46(2) .
C46 O5 1.216(19) .
C46 O6 1.31(2) .
C47 C48 1.45(2) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.51(2) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.49(2) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 C52 1.45(2) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.46(2) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.46(2) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 C56 1.46(2) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 C57 1.51(3) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 C58 1.50(3) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 C60 1.31(3) .
C59 C64 1.50(3) .
C59 H59 0.9300 .
C60 C61 1.41(3) .
C60 H60 0.9300 .
C61 C62 1.36(2) .
C61 H61 0.9300 .
C62 C63 1.35(2) .
C62 H62 0.9300 .
C63 C64 1.40(2) .
C63 C68 1.52(2) .
C64 C65 1.36(3) .
C65 C66 1.35(3) .
C65 H65 0.9300 .
C66 C67 1.42(3) .
C66 H66 0.9300 .
C67 O7 1.298(19) .
C67 C68 1.42(2) .
C68 N5 1.322(19) .
C69 N6 1.373(19) .
C69 C70 1.41(2) .
C69 C74 1.42(2) .
C70 C71 1.37(2) .
C70 H70 0.9300 .
C71 C72 1.41(3) .
C71 H71 0.9300 .
C72 C73 1.36(2) .
C72 H72 0.9300 .
C73 C74 1.42(2) .
C73 H73 0.9300 .
C74 C75 1.42(2) .
C75 O8 1.252(19) .
C75 O9 1.31(2) .
C76 C77 1.45(2) .
C76 H76A 0.9700 .
C76 H76B 0.9700 .
C77 C78 1.48(2) .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C78 C79 1.45(2) .
C78 H78A 0.9700 .
C78 H78B 0.9700 .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C80 C81 1.48(2) .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
C81 C82 1.49(3) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C82 C83 1.53(3) .
C82 H82A 0.9700 .
C82 H82B 0.9700 .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
C84 C85 1.46(2) .
C84 H84A 0.9700 .
C84 H84B 0.9700 .
C85 C86 1.51(2) .
C85 H85A 0.9700 .
C85 H85B 0.9700 .
C86 C87 1.51(3) .
C86 H86A 0.9700 .
C86 H86B 0.9700 .
C87 H87A 0.9600 .
C87 H87B 0.9600 .
C87 H87C 0.9600 .
C88 C97 1.35(2) .
C88 C89 1.40(3) .
C88 H88 0.9300 .
C89 C90 1.37(3) .
C89 H89 0.9300 .
C90 C91 1.36(3) .
C90 H90 0.9300 .
C91 C92 1.39(2) .
C91 H91 0.9300 .
C92 C93 1.44(2) .
C92 C97 1.45(2) .
C93 C94 1.37(2) .
C93 H93 0.9300 .
C94 C95 1.44(3) .
C94 H94 0.9300 .
C95 O10 1.277(19) .
C95 C96 1.38(2) .
C96 N7 1.329(19) .
C96 C97 1.52(2) .
C98 C99 1.36(2) .
C98 N8 1.42(2) .
C98 C103 1.43(2) .
C99 C100 1.43(3) .
C99 H99 0.9300 .
C100 C101 1.35(3) .
C100 H100 0.9300 .
C101 C102 1.36(2) .
C101 H101 0.9300 .
C102 C103 1.40(2) .
C102 H102 0.9300 .
C103 C104 1.46(2) .
C104 O11 1.19(2) .
C104 O12 1.33(2) .
C105 C106 1.49(2) .
C105 H10A 0.9700 .
C105 H10B 0.9700 .
C106 C107 1.45(2) .
C106 H10C 0.9700 .
C106 H10D 0.9700 .
C107 C108 1.54(3) .
C107 H10E 0.9700 .
C107 H10F 0.9700 .
C108 H10G 0.9600 .
C108 H10H 0.9600 .
C108 H10I 0.9600 .
C109 C110 1.49(2) .
C109 H10J 0.9700 .
C109 H10K 0.9700 .
C110 C111 1.50(2) .
C110 H11A 0.9700 .
C110 H11B 0.9700 .
C111 C112 1.46(2) .
C111 H11C 0.9700 .
C111 H11D 0.9700 .
C112 H11E 0.9600 .
C112 H11F 0.9600 .
C112 H11G 0.9600 .
C113 C114 1.47(2) .
C113 H11H 0.9700 .
C113 H11I 0.9700 .
C114 C115 1.48(2) .
C114 H11J 0.9700 .
C114 H11K 0.9700 .
C115 C116 1.53(3) .
C115 H11L 0.9700 .
C115 H11M 0.9700 .
C116 H11N 0.9600 .
C116 H11O 0.9600 .
C116 H11P 0.9600 .
N1 N2 1.350(16) .
N2 H2A 0.8600 .
N3 N4 1.336(16) .
N4 H4A 0.8600 .
N5 N6 1.347(16) .
N6 H6 0.8600 .
N7 N8 1.348(17) .
N8 H8 0.8600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O1 0.86 2.06 2.694(17) 129.5 .
N2 H2A O2 0.86 2.07 2.691(16) 128.3 .
N4 H4A O4 0.86 2.10 2.717(16) 128.6 .
N4 H4A O5 0.86 2.02 2.657(17) 129.9 .
N6 H6 O7 0.86 2.09 2.706(16) 128.4 .
N6 H6 O8 0.86 2.03 2.662(16) 129.9 .
N8 H8 O10 0.86 2.08 2.690(18) 127.2 .
N8 H8 O11 0.86 2.04 2.672(17) 130.1 .
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
C6 C1 C2 C3 3(3) . . . .
C1 C2 C3 C4 -2(4) . . . .
C2 C3 C4 C5 1(4) . . . .
C3 C4 C5 C10 -179(3) . . . .
C3 C4 C5 C6 -2(4) . . . .
C2 C1 C6 C5 -3(3) . . . .
C2 C1 C6 C7 176.0(17) . . . .
C10 C5 C6 C1 -179.8(19) . . . .
C4 C5 C6 C1 2(3) . . . .
C10 C5 C6 C7 1(3) . . . .
C4 C5 C6 C7 -176.9(16) . . . .
C1 C6 C7 N1 4(2) . . . .
C5 C6 C7 N1 -176.8(15) . . . .
C1 C6 C7 C8 -177.2(17) . . . .
C5 C6 C7 C8 2(2) . . . .
N1 C7 C8 O1 -7(3) . . . .
C6 C7 C8 O1 174.0(16) . . . .
N1 C7 C8 C9 172.0(18) . . . .
C6 C7 C8 C9 -7(2) . . . .
O1 C8 C9 C10 -172(2) . . . .
C7 C8 C9 C10 9(3) . . . .
C8 C9 C10 C5 -7(4) . . . .
C6 C5 C10 C9 1(4) . . . .
C4 C5 C10 C9 179(2) . . . .
C16 C11 C12 C13 -1(3) . . . .
N2 C11 C12 C13 175.6(18) . . . .
C11 C12 C13 C14 3(3) . . . .
C12 C13 C14 C15 -1(3) . . . .
C13 C14 C15 C16 -2(3) . . . .
N2 C11 C16 C17 5(2) . . . .
C12 C11 C16 C17 -178.0(15) . . . .
N2 C11 C16 C15 -178.4(14) . . . .
C12 C11 C16 C15 -2(2) . . . .
C14 C15 C16 C11 3(3) . . . .
C14 C15 C16 C17 179.8(18) . . . .
C11 C16 C17 O2 -3(3) . . . .
C15 C16 C17 O2 -178.8(17) . . . .
C11 C16 C17 O3 173.9(15) . . . .
C15 C16 C17 O3 -2(2) . . . .
Sn1 C18 C19 C20 -167.9(19) . . . .
C18 C19 C20 C21 -172(3) . . . .
Sn1 C22 C23 C24 169(3) . . . .
C22 C23 C24 C25 -178(4) . . . .
Sn1 C26 C27 C28 -86(3) . . . .
C26 C27 C28 C29 -108(4) . . . .
C35 C30 C31 C32 5(3) . . . .
C30 C31 C32 C33 -4(4) . . . .
C31 C32 C33 C34 2(4) . . . .
C32 C33 C34 C35 0(3) . . . .
C32 C33 C34 C39 -179.1(19) . . . .
C33 C34 C35 C36 -179.0(19) . . . .
C39 C34 C35 C36 1(2) . . . .
C33 C34 C35 C30 0(3) . . . .
C39 C34 C35 C30 179.4(15) . . . .
C31 C30 C35 C36 176.5(18) . . . .
C31 C30 C35 C34 -2(3) . . . .
C34 C35 C36 C37 -3(3) . . . .
C30 C35 C36 C37 178.3(18) . . . .
C35 C36 C37 C38 1(3) . . . .
C36 C37 C38 O4 -178.2(17) . . . .
C36 C37 C38 C39 2(3) . . . .
O4 C38 C39 N3 -5(3) . . . .
C37 C38 C39 N3 174.3(16) . . . .
O4 C38 C39 C34 176.1(15) . . . .
C37 C38 C39 C34 -4(2) . . . .
C33 C34 C39 N3 4(2) . . . .
C35 C34 C39 N3 -175.8(14) . . . .
C33 C34 C39 C38 -177.4(17) . . . .
C35 C34 C39 C38 3(2) . . . .
N4 C40 C41 C42 -179.0(17) . . . .
C45 C40 C41 C42 2(3) . . . .
C40 C41 C42 C43 -2(3) . . . .
C41 C42 C43 C44 1(3) . . . .
C42 C43 C44 C45 -1(3) . . . .
C43 C44 C45 C40 2(3) . . . .
C43 C44 C45 C46 179.7(19) . . . .
N4 C40 C45 C44 179.2(15) . . . .
C41 C40 C45 C44 -2(2) . . . .
N4 C40 C45 C46 1(2) . . . .
C41 C40 C45 C46 179.9(15) . . . .
C44 C45 C46 O5 -175.9(18) . . . .
C40 C45 C46 O5 2(3) . . . .
C44 C45 C46 O6 5(2) . . . .
C40 C45 C46 O6 -176.6(14) . . . .
Sn2 C47 C48 C49 -176(2) . . . .
C47 C48 C49 C50 -170(3) . . . .
Sn2 C51 C52 C53 165(2) . . . .
C51 C52 C53 C54 151(3) . . . .
Sn2 C55 C56 C57 57(5) . . . .
C55 C56 C57 C58 171(5) . . . .
C64 C59 C60 C61 2(3) . . . .
C59 C60 C61 C62 0(3) . . . .
C60 C61 C62 C63 -1(3) . . . .
C61 C62 C63 C64 0(3) . . . .
C61 C62 C63 C68 178.0(17) . . . .
C62 C63 C64 C65 -179.5(18) . . . .
C68 C63 C64 C65 2(3) . . . .
C62 C63 C64 C59 2(2) . . . .
C68 C63 C64 C59 -176.6(14) . . . .
C60 C59 C64 C65 179(2) . . . .
C60 C59 C64 C63 -3(3) . . . .
C63 C64 C65 C66 -5(4) . . . .
C59 C64 C65 C66 173(2) . . . .
C64 C65 C66 C67 4(4) . . . .
C65 C66 C67 O7 -178.3(19) . . . .
C65 C66 C67 C68 0(3) . . . .
O7 C67 C68 N5 -6(3) . . . .
C66 C67 C68 N5 175.8(17) . . . .
O7 C67 C68 C63 175.6(15) . . . .
C66 C67 C68 C63 -3(2) . . . .
C62 C63 C68 N5 5(2) . . . .
C64 C63 C68 N5 -177.2(15) . . . .
C62 C63 C68 C67 -176.5(17) . . . .
C64 C63 C68 C67 2(2) . . . .
N6 C69 C70 C71 177.4(17) . . . .
C74 C69 C70 C71 1(3) . . . .
C69 C70 C71 C72 -2(3) . . . .
C70 C71 C72 C73 2(3) . . . .
C71 C72 C73 C74 -1(3) . . . .
N6 C69 C74 C75 6(2) . . . .
C70 C69 C74 C75 -177.1(16) . . . .
N6 C69 C74 C73 -176.5(14) . . . .
C70 C69 C74 C73 0(2) . . . .
C72 C73 C74 C75 177.5(17) . . . .
C72 C73 C74 C69 0(2) . . . .
C69 C74 C75 O8 -4(3) . . . .
C73 C74 C75 O8 178.3(16) . . . .
C69 C74 C75 O9 174.2(15) . . . .
C73 C74 C75 O9 -3(2) . . . .
Sn3 C76 C77 C78 -166(2) . . . .
C76 C77 C78 C79 -163(3) . . . .
Sn3 C80 C81 C82 -72(4) . . . .
C80 C81 C82 C83 -122(4) . . . .
Sn3 C84 C85 C86 179(3) . . . .
C84 C85 C86 C87 -146(4) . . . .
C97 C88 C89 C90 -1(3) . . . .
C88 C89 C90 C91 -1(3) . . . .
C89 C90 C91 C92 3(3) . . . .
C90 C91 C92 C93 -177.4(17) . . . .
C90 C91 C92 C97 -3(2) . . . .
C91 C92 C93 C94 177.5(18) . . . .
C97 C92 C93 C94 3(3) . . . .
C92 C93 C94 C95 -2(3) . . . .
C93 C94 C95 O10 -177.2(19) . . . .
C93 C94 C95 C96 1(3) . . . .
O10 C95 C96 N7 -5(3) . . . .
C94 C95 C96 N7 177.3(17) . . . .
O10 C95 C96 C97 178.3(16) . . . .
C94 C95 C96 C97 0(2) . . . .
C89 C88 C97 C92 1(3) . . . .
C89 C88 C97 C96 177.6(17) . . . .
C91 C92 C97 C88 1(2) . . . .
C93 C92 C97 C88 175.7(16) . . . .
C91 C92 C97 C96 -176.3(14) . . . .
C93 C92 C97 C96 -1(2) . . . .
N7 C96 C97 C88 6(2) . . . .
C95 C96 C97 C88 -176.8(17) . . . .
N7 C96 C97 C92 -177.4(13) . . . .
C95 C96 C97 C92 0(2) . . . .
N8 C98 C99 C100 -177.2(16) . . . .
C103 C98 C99 C100 -1(3) . . . .
C98 C99 C100 C101 2(3) . . . .
C99 C100 C101 C102 -3(3) . . . .
C100 C101 C102 C103 2(3) . . . .
C101 C102 C103 C98 -1(2) . . . .
C101 C102 C103 C104 -179.8(18) . . . .
C99 C98 C103 C102 0(2) . . . .
N8 C98 C103 C102 176.6(14) . . . .
C99 C98 C103 C104 179.1(16) . . . .
N8 C98 C103 C104 -5(2) . . . .
C102 C103 C104 O11 -174.2(18) . . . .
C98 C103 C104 O11 7(3) . . . .
C102 C103 C104 O12 5(2) . . . .
C98 C103 C104 O12 -174.0(15) . . . .
Sn4 C105 C106 C107 -167(3) . . . .
C105 C106 C107 C108 169(4) . . . .
Sn4 C109 C110 C111 173(2) . . . .
C109 C110 C111 C112 147(3) . . . .
Sn4 C113 C114 C115 51(4) . . . .
C113 C114 C115 C116 80(5) . . . .
C8 C7 N1 N2 4(3) . . . .
C6 C7 N1 N2 -177.1(13) . . . .
C7 N1 N2 C11 -178.7(14) . . . .
C16 C11 N2 N1 -179.7(13) . . . .
C12 C11 N2 N1 3(2) . . . .
C38 C39 N3 N4 1(2) . . . .
C34 C39 N3 N4 179.3(12) . . . .
C39 N3 N4 C40 177.6(13) . . . .
C41 C40 N4 N3 0(2) . . . .
C45 C40 N4 N3 178.4(13) . . . .
C67 C68 N5 N6 4(2) . . . .
C63 C68 N5 N6 -177.0(12) . . . .
C68 N5 N6 C69 -179.7(14) . . . .
C70 C69 N6 N5 1(2) . . . .
C74 C69 N6 N5 177.9(13) . . . .
C95 C96 N7 N8 -1(2) . . . .
C97 C96 N7 N8 176.2(13) . . . .
C96 N7 N8 C98 178.8(14) . . . .
C99 C98 N8 N7 -1(2) . . . .
C103 C98 N8 N7 -177.7(13) . . . .
O2 C17 O3 Sn1 9(2) . . . .
C16 C17 O3 Sn1 -168.2(11) . . . .
O5 C46 O6 Sn2 -2(3) . . . .
C45 C46 O6 Sn2 176.9(11) . . . .
O8 C75 O9 Sn3 14(2) . . . .
C74 C75 O9 Sn3 -164.7(12) . . . .
O11 C104 O12 Sn4 -1(3) . . . .
C103 C104 O12 Sn4 180.0(11) . . . .
