#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:29:18 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/93/7059381.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_7059381
loop_
_publ_author_name
'Debnath, Paresh'
'Singh, Keisham Surjit'
'Singh, Khaidem Kennedy'
'Sureshkumar Singh, S.'
'Sieroń, Lesław'
'Maniukiewicz, Waldemar'
_publ_section_title
;
 Di-butyltin(iv) complexes with azo-carboxylates: synthesis,
 characterization, crystal structures and their anti-diabetic assay
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5862
_journal_page_last               5872
_journal_paper_doi               10.1039/D0NJ00536C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C100 H116 N8 O14 Sn4, C7 H8'
_chemical_formula_sum            'C107 H124 N8 O14 Sn4'
_chemical_formula_weight         2220.99
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-11-26 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                103.640(1)
_cell_angle_beta                 90.895(1)
_cell_angle_gamma                103.259(1)
_cell_formula_units_Z            1
_cell_length_a                   12.1753(1)
_cell_length_b                   13.8987(1)
_cell_length_c                   15.6416(1)
_cell_measurement_reflns_used    76002
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.911
_cell_measurement_theta_min      2.739
_cell_volume                     2496.86(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            76306
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.58
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.204
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1134
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.594
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         8830
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0485P)²+3.6343P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                8393
_reflns_number_total             8830
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d0nj00536c2.cif
_cod_data_source_block           KSP16
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'diffmap' was changed
to 'difmap'.

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059378--7059381.cif.

 Adding full bibliography for 7059378--7059381.cif.
;
_cod_database_code               7059381
_shelx_estimated_absorpt_t_min   0.570
_shelx_estimated_absorpt_t_max   0.875
_exptl_absorpt_empirical_full_min 0.732
_exptl_absorpt_empirical_full_max 1.394
_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn Uani 0.54075(2) 0.28373(2) 0.53409(2) 1.000 0.0231(1) d . . .
Sn2 Sn Uani 0.57206(2) 0.56987(2) 0.59310(2) 1.000 0.0175(1) d . . .
O1 O Uani 1.2325(2) 0.71635(17) 1.04314(17) 1.000 0.0495(8) d . . .
O2 O Uani 0.67886(17) 0.36245(14) 0.64419(13) 1.000 0.0301(6) d . . .
O3 O Uani 0.63826(18) 0.51182(16) 0.70133(13) 1.000 0.0330(6) d . . .
O4 O Uani 0.51849(15) 0.42095(13) 0.52270(11) 1.000 0.0219(5) d . . .
O5 O Uani 0.13416(17) -0.19219(15) -0.09081(13) 1.000 0.0312(6) d . . .
O6 O Uani 0.42229(16) 0.23753(15) 0.41727(12) 1.000 0.0278(6) d . . .
O7 O Uani 0.4395(2) 0.08546(16) 0.42728(14) 1.000 0.0416(7) d . . .
N1 N Uani 1.15259(19) 0.50934(17) 0.94619(14) 1.000 0.0251(7) d . . .
N2 N Uani 1.0936(2) 0.57318(19) 0.93294(15) 1.000 0.0268(7) d . . .
N3 N Uani 0.2024(2) -0.03367(18) 0.03771(15) 1.000 0.0247(7) d . . .
N4 N Uani 0.15642(18) 0.01809(17) -0.00617(14) 1.000 0.0211(6) d . . .
C1 C Uani 1.2716(2) 0.3650(2) 0.9694(2) 1.000 0.0318(9) d . . .
C2 C Uani 1.3255(3) 0.2947(3) 0.9882(2) 1.000 0.0371(10) d . . .
C3 C Uani 1.4167(3) 0.3256(3) 1.0528(2) 1.000 0.0387(10) d . . .
C4 C Uani 1.4524(2) 0.4264(3) 1.09539(19) 1.000 0.0344(10) d . . .
C5 C Uani 1.3982(2) 0.4992(2) 1.07841(18) 1.000 0.0291(8) d . . .
C6 C Uani 1.4335(2) 0.6043(3) 1.12648(19) 1.000 0.0343(9) d . . .
C7 C Uani 1.3804(3) 0.6752(2) 1.1154(2) 1.000 0.0399(10) d . . .
C8 C Uani 1.2821(3) 0.6502(2) 1.0528(2) 1.000 0.0360(9) d . . .
C9 C Uani 1.2442(2) 0.5436(2) 1.00218(18) 1.000 0.0276(8) d . . .
C10 C Uani 1.3048(2) 0.4682(2) 1.01506(18) 1.000 0.0268(8) d . . .
C11 C Uani 0.9963(2) 0.5391(2) 0.87436(17) 1.000 0.0235(7) d . . .
C12 C Uani 0.9666(2) 0.4405(2) 0.81983(18) 1.000 0.0258(8) d . . .
C13 C Uani 0.8697(2) 0.4116(2) 0.76310(18) 1.000 0.0256(8) d . . .
C14 C Uani 0.8023(2) 0.47953(19) 0.75982(16) 1.000 0.0216(7) d . . .
C15 C Uani 0.8333(2) 0.5776(2) 0.81481(17) 1.000 0.0250(8) d . . .
C16 C Uani 0.9300(2) 0.6072(2) 0.87169(17) 1.000 0.0263(8) d . . .
C17 C Uani 0.6982(2) 0.4485(2) 0.69796(17) 1.000 0.0236(8) d . . .
C18 C Uani 0.6759(2) 0.2371(2) 0.46555(19) 1.000 0.0282(8) d . . .
C19 C Uani 0.7215(3) 0.1610(3) 0.5050(2) 1.000 0.0365(10) d . . .
C20 C Uani 0.8125(3) 0.1227(3) 0.4520(2) 1.000 0.0470(11) d . . .
C21 C Uani 0.8385(7) 0.0254(7) 0.4870(6) 0.500 0.047(3) d P . 1
C21A C Uani 0.8870(8) 0.0803(7) 0.5009(6) 0.500 0.049(3) d P . 2
C22 C Uani 0.4296(3) 0.2331(3) 0.6263(2) 1.000 0.0463(8) d U . .
C23 C Uani 0.3192(6) 0.1939(6) 0.6009(4) 0.500 0.0459(8) d UP . 1
C23A C Uani 0.4365(6) 0.1612(5) 0.6713(4) 0.500 0.0439(8) d UP . 2
C24 C Uani 0.2491(6) 0.1508(6) 0.6697(4) 0.500 0.0454(8) d UP . 1
C24A C Uani 0.3452(6) 0.1355(5) 0.7339(4) 0.500 0.0434(8) d UP . 2
C25 C Uani 0.2558(7) 0.2232(6) 0.7561(5) 0.500 0.0489(10) d UP . 1
C25A C Uani 0.3640(6) 0.0570(5) 0.7811(4) 0.500 0.0403(12) d UP . 2
C26 C Uani 0.0505(2) 0.1348(2) -0.0881(2) 1.000 0.0307(9) d . . .
C27 C Uani 0.0015(3) 0.1916(3) -0.1316(3) 1.000 0.0444(11) d . . .
C28 C Uani -0.0415(4) 0.1516(3) -0.2192(3) 1.000 0.0557(12) d . . .
C29 C Uani -0.0378(3) 0.0541(3) -0.2618(2) 1.000 0.0477(11) d . . .
C30 C Uani 0.0095(3) -0.0060(2) -0.21825(19) 1.000 0.0325(9) d . . .
C31 C Uani 0.0076(3) -0.1105(3) -0.26026(19) 1.000 0.0360(9) d . . .
C32 C Uani 0.0472(2) -0.1718(2) -0.21939(19) 1.000 0.0328(9) d . . .
C33 C Uani 0.0981(2) -0.1351(2) -0.12930(18) 1.000 0.0255(8) d . . .
C34 C Uani 0.1058(2) -0.0280(2) -0.08589(17) 1.000 0.0216(7) d . . .
C35 C Uani 0.0558(2) 0.0352(2) -0.13031(18) 1.000 0.0250(8) d . . .
C36 C Uani 0.2541(2) 0.0134(2) 0.12282(18) 1.000 0.0259(8) d . . .
C37 C Uani 0.2605(2) 0.1157(2) 0.16224(18) 1.000 0.0259(8) d . . .
C38 C Uani 0.3095(2) 0.1563(2) 0.24742(18) 1.000 0.0277(8) d . . .
C39 C Uani 0.3519(2) 0.0968(2) 0.29412(18) 1.000 0.0276(8) d . . .
C40 C Uani 0.3450(3) -0.0051(2) 0.2531(2) 1.000 0.0347(9) d . . .
C41 C Uani 0.2966(3) -0.0467(2) 0.1679(2) 1.000 0.0344(9) d . . .
C42 C Uani 0.4077(2) 0.1396(2) 0.38543(19) 1.000 0.0293(8) d . . .
C43 C Uani 0.4526(2) 0.6117(2) 0.68374(17) 1.000 0.0252(8) d . . .
C44 C Uani 0.3599(2) 0.5216(2) 0.69308(19) 1.000 0.0310(9) d . . .
C45 C Uani 0.2736(3) 0.5535(3) 0.7578(2) 1.000 0.0362(9) d . . .
C46 C Uani 0.2075(3) 0.6216(3) 0.7297(2) 1.000 0.0443(11) d . . .
C47 C Uani 0.7424(3) 0.6200(3) 0.5639(2) 1.000 0.0478(8) d U . .
C48 C Uani 0.7833(6) 0.6738(6) 0.5117(5) 0.500 0.0467(8) d UP . 1
C48A C Uani 0.8211(5) 0.5641(6) 0.5367(5) 0.500 0.0465(8) d UP . 2
C49 C Uani 0.9007(6) 0.6683(6) 0.4743(5) 0.500 0.0483(8) d UP . 1
C49A C Uani 0.9280(6) 0.6135(6) 0.5000(5) 0.500 0.0499(8) d UP . 2
C50 C Uani 0.9332(6) 0.7334(6) 0.4128(5) 0.500 0.0502(12) d UP . 1
C50A C Uani 1.0114(6) 0.5596(6) 0.4734(5) 0.500 0.0523(10) d UP . 2
C60 C Uani 0.4311(15) -0.1094(15) 0.9220(11) 0.500 0.041(4) d UP . -1
C61 C Uani 0.4953(13) -0.0477(12) 1.0088(7) 0.500 0.043(3) d UP . -1
C62 C Uani 0.5349(7) -0.0889(6) 1.0706(5) 0.500 0.048(2) d UP . -1
C63 C Uani 0.5974(7) -0.0321(7) 1.1468(6) 0.500 0.057(3) d UP . -1
C64 C Uani 0.6191(7) 0.0719(7) 1.1651(6) 0.500 0.053(2) d UP . -1
C65 C Uani 0.583(2) 0.116(2) 1.1050(13) 0.500 0.062(5) d UP . -1
C66 C Uani 0.5204(12) 0.0582(11) 1.0265(8) 0.500 0.043(4) d UP . -1
H1 H Uiso 1.21107 0.34340 0.92487 1.000 0.0380 c RU . .
H2 H Uiso 1.30104 0.22496 0.95747 1.000 0.0450 c RU . .
H2N H Uiso 1.121(3) 0.634(3) 0.954(3) 1.000 0.042(10) d . . .
H3 H Uiso 1.45299 0.27695 1.06658 1.000 0.0470 c RU . .
H3N H Uiso 0.194(3) -0.095(3) 0.016(3) 1.000 0.042(10) d . . .
H4 H Uiso 1.51561 0.44758 1.13756 1.000 0.0410 c RU . .
H6 H Uiso 1.49733 0.62424 1.16796 1.000 0.0410 c RU . .
H7 H Uiso 1.40748 0.74348 1.14908 1.000 0.0480 c RU . .
H12 H Uiso 1.01215 0.39380 0.82154 1.000 0.0310 c RU . .
H13 H Uiso 0.84886 0.34453 0.72593 1.000 0.0310 c RU . .
H15 H Uiso 0.78780 0.62441 0.81330 1.000 0.0300 c RU . .
H16 H Uiso 0.95079 0.67426 0.90887 1.000 0.0320 c RU . .
H18A H Uiso 0.64952 0.20499 0.40293 1.000 0.0340 c RU . .
H18B H Uiso 0.73806 0.29783 0.46755 1.000 0.0340 c RU . .
H19A H Uiso 0.75287 0.19466 0.56632 1.000 0.0440 c RU . .
H19B H Uiso 0.65837 0.10238 0.50675 1.000 0.0440 c RU . .
H20A H Uiso 0.88231 0.17796 0.45985 0.500 0.0560 c RUP A 1
H20B H Uiso 0.78692 0.10018 0.38849 0.500 0.0560 c RUP A 1
H20C H Uiso 0.77588 0.06922 0.39917 0.500 0.0560 c RUP B 2
H20D H Uiso 0.85983 0.17963 0.43133 0.500 0.0560 c RUP B 2
H21A H Uiso 0.87026 0.04955 0.54838 0.500 0.0700 c RUP . 1
H21B H Uiso 0.89276 -0.00399 0.45006 0.500 0.0700 c RUP . 1
H21C H Uiso 0.76792 -0.02678 0.48322 0.500 0.0700 c RUP . 1
H21D H Uiso 0.93300 0.13514 0.54779 0.500 0.0730 c RUP . 2
H21E H Uiso 0.93668 0.04893 0.46038 0.500 0.0730 c RUP . 2
H21F H Uiso 0.84059 0.02862 0.52704 0.500 0.0730 c RUP . 2
H22A H Uiso 0.42804 0.29546 0.67214 0.500 0.0560 c RUP . 2
H22B H Uiso 0.35354 0.20973 0.59464 0.500 0.0560 c RUP . 2
H22C H Uiso 0.45842 0.18087 0.64699 0.500 0.0560 c RUP . 1
H22D H Uiso 0.43536 0.29164 0.67788 0.500 0.0560 c RUP . 1
H23A H Uiso 0.31211 0.13884 0.54632 0.500 0.0550 c RUP . 1
H23B H Uiso 0.28689 0.24781 0.58636 0.500 0.0550 c RUP . 1
H23C H Uiso 0.51048 0.18384 0.70605 0.500 0.0530 c RUP . 2
H23D H Uiso 0.43730 0.09726 0.62727 0.500 0.0530 c RUP . 2
H24A H Uiso 0.16892 0.12683 0.64623 0.500 0.0540 c RUP . 1
H24B H Uiso 0.27466 0.09074 0.67809 0.500 0.0540 c RUP . 1
H24C H Uiso 0.34274 0.19875 0.77826 0.500 0.0520 c RUP . 2
H24D H Uiso 0.27079 0.10983 0.69976 0.500 0.0520 c RUP . 2
H25A H Uiso 0.33164 0.23727 0.78518 0.500 0.0730 c RUP . 1
H25B H Uiso 0.19954 0.19362 0.79273 0.500 0.0730 c RUP . 1
H25C H Uiso 0.24061 0.28680 0.74791 0.500 0.0730 c RUP . 1
H25D H Uiso 0.36977 -0.00494 0.73774 0.500 0.0600 c RUP . 2
H25E H Uiso 0.30032 0.04066 0.81699 0.500 0.0600 c RUP . 2
H25F H Uiso 0.43422 0.08432 0.81939 0.500 0.0600 c RUP . 2
H26 H Uiso 0.08102 0.16339 -0.02880 1.000 0.0370 c RU . .
H27 H Uiso -0.00297 0.25844 -0.10179 1.000 0.0540 c RU . .
H28 H Uiso -0.07340 0.19180 -0.24936 1.000 0.0670 c RU . .
H29 H Uiso -0.06763 0.02698 -0.32131 1.000 0.0570 c RU . .
H31 H Uiso -0.02308 -0.13726 -0.31962 1.000 0.0430 c RU . .
H32 H Uiso 0.04188 -0.24059 -0.24994 1.000 0.0390 c RU . .
H37 H Uiso 0.23165 0.15680 0.13122 1.000 0.0310 c RU . .
H38 H Uiso 0.31447 0.22604 0.27468 1.000 0.0330 c RU . .
H40 H Uiso 0.37375 -0.04637 0.28390 1.000 0.0420 c RU . .
H41 H Uiso 0.29250 -0.11625 0.14028 1.000 0.0410 c RU . .
H43A H Uiso 0.49293 0.64624 0.74227 1.000 0.0300 c RU . .
H43B H Uiso 0.41755 0.66109 0.66394 1.000 0.0300 c RU . .
H44A H Uiso 0.39471 0.47266 0.71384 1.000 0.0370 c RU . .
H44B H Uiso 0.32005 0.48649 0.63451 1.000 0.0370 c RU . .
H45A H Uiso 0.21981 0.49127 0.76518 1.000 0.0430 c RU . .
H45B H Uiso 0.31418 0.58936 0.81603 1.000 0.0430 c RU . .
H46A H Uiso 0.25946 0.68566 0.72628 1.000 0.0660 c RU . .
H46B H Uiso 0.15230 0.63611 0.77284 1.000 0.0660 c RU . .
H46C H Uiso 0.16786 0.58734 0.67169 1.000 0.0660 c RU . .
H47A H Uiso 0.78344 0.65646 0.62185 0.500 0.0570 c RUP . 1
H47B H Uiso 0.76937 0.55676 0.54505 0.500 0.0570 c RUP . 1
H47C H Uiso 0.73824 0.65824 0.51849 0.500 0.0570 c RUP . 2
H47D H Uiso 0.77901 0.67155 0.61786 0.500 0.0570 c RUP . 2
H48A H Uiso 0.78837 0.74585 0.54220 0.500 0.0560 c RUP . 1
H48B H Uiso 0.72722 0.65641 0.46054 0.500 0.0560 c RUP . 1
H48C H Uiso 0.78229 0.50260 0.49096 0.500 0.0560 c RUP . 2
H48D H Uiso 0.84411 0.54031 0.58754 0.500 0.0560 c RUP . 2
H49A H Uiso 0.95928 0.68910 0.52401 0.500 0.0580 c RUP . 1
H49B H Uiso 0.89812 0.59678 0.44347 0.500 0.0580 c RUP . 1
H49C H Uiso 0.90440 0.63575 0.44839 0.500 0.0600 c RUP . 2
H49D H Uiso 0.96504 0.67610 0.54519 0.500 0.0600 c RUP . 2
H50A H Uiso 0.87792 0.71071 0.36162 0.500 0.0750 c RUP . 1
H50B H Uiso 1.00828 0.72874 0.39321 0.500 0.0750 c RUP . 1
H50C H Uiso 0.93512 0.80429 0.44260 0.500 0.0750 c RUP . 1
H50D H Uiso 1.05411 0.58725 0.42841 0.500 0.0780 c RUP . 2
H50E H Uiso 0.97523 0.48731 0.44886 0.500 0.0780 c RUP . 2
H50F H Uiso 1.06302 0.56666 0.52443 0.500 0.0780 c RUP . 2
H60A H Uiso 0.38061 -0.07138 0.90315 0.500 0.0610 c RUP . -1
H60B H Uiso 0.38638 -0.17464 0.92961 0.500 0.0610 c RUP . -1
H60C H Uiso 0.48492 -0.12188 0.87715 0.500 0.0610 c RUP . -1
H62 H Uiso 0.51808 -0.16105 1.06015 0.500 0.0580 c RUP . -1
H63 H Uiso 0.62543 -0.06461 1.18653 0.500 0.0690 c RUP . -1
H64 H Uiso 0.65865 0.11248 1.21914 0.500 0.0640 c RUP . -1
H65 H Uiso 0.60136 0.18861 1.11644 0.500 0.0740 c RUP . -1
H66 H Uiso 0.49507 0.09093 0.98569 0.500 0.0520 c RUP . -1
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_2
_geom_angle_site_symmetry_3
O2 Sn1 O4 90.74(7) . . .
O2 Sn1 O6 167.42(7) . . .
O2 Sn1 C18 83.18(9) . . .
O2 Sn1 C22 90.46(11) . . .
O4 Sn1 O6 78.76(7) . . .
O4 Sn1 C18 114.61(9) . . .
O4 Sn1 C22 108.35(12) . . .
O6 Sn1 C18 94.82(9) . . .
O6 Sn1 C22 99.37(11) . . .
C18 Sn1 C22 136.58(13) . . .
O3 Sn2 O4 87.64(7) . . .
O3 Sn2 C43 84.72(9) . . .
O3 Sn2 C47 87.88(11) . . .
O3 Sn2 O4 163.03(7) . . 2_666
O3 Sn2 O6 130.58(7) . . 2_666
O4 Sn2 C43 111.33(9) . . .
O4 Sn2 C47 106.18(11) . . .
O4 Sn2 O4 76.13(7) . . 2_666
O4 Sn2 O6 141.78(6) . . 2_666
C43 Sn2 C47 141.35(12) . . .
O4 Sn2 C43 96.42(9) 2_666 . .
O6 Sn2 C43 77.64(9) 2_666 . .
O4 Sn2 C47 101.27(10) 2_666 . .
O6 Sn2 C47 78.78(12) 2_666 . .
O4 Sn2 O6 65.83(6) 2_666 . 2_666
Sn1 O2 C17 131.66(18) . . .
Sn2 O3 C17 130.23(18) . . .
Sn1 O4 Sn2 136.30(9) . . .
Sn1 O4 Sn2 119.65(8) . . 2_666
Sn2 O4 Sn2 103.87(8) . . 2_666
Sn1 O6 C42 108.12(17) . . .
Sn1 O6 Sn2 94.87(7) . . 2_666
Sn2 O6 C42 154.49(17) 2_666 . .
N2 N1 C9 119.4(2) . . .
N1 N2 C11 120.6(2) . . .
N4 N3 C36 120.0(2) . . .
N3 N4 C34 119.3(2) . . .
C2 C1 C10 121.0(3) . . .
C1 C2 C3 120.3(3) . . .
N1 N2 H2N 117(3) . . .
C11 N2 H2N 122(3) . . .
C2 C3 C4 119.2(3) . . .
N4 N3 H3N 118(3) . . .
C36 N3 H3N 122(3) . . .
C3 C4 C5 121.6(3) . . .
C4 C5 C6 121.1(3) . . .
C4 C5 C10 119.4(3) . . .
C6 C5 C10 119.5(2) . . .
C5 C6 C7 122.9(3) . . .
C6 C7 C8 121.6(3) . . .
O1 C8 C9 121.7(3) . . .
C7 C8 C9 117.0(3) . . .
O1 C8 C7 121.3(3) . . .
N1 C9 C8 123.2(3) . . .
N1 C9 C10 116.6(2) . . .
C8 C9 C10 120.2(2) . . .
C1 C10 C5 118.4(2) . . .
C1 C10 C9 122.7(2) . . .
C5 C10 C9 118.9(2) . . .
N2 C11 C16 117.7(2) . . .
C12 C11 C16 120.4(2) . . .
N2 C11 C12 121.9(2) . . .
C11 C12 C13 119.1(2) . . .
C12 C13 C14 121.0(3) . . .
C13 C14 C17 120.9(2) . . .
C13 C14 C15 119.1(2) . . .
C15 C14 C17 120.0(2) . . .
C14 C15 C16 120.4(2) . . .
C11 C16 C15 120.0(2) . . .
O2 C17 C14 117.8(2) . . .
O3 C17 C14 117.6(2) . . .
O2 C17 O3 124.5(2) . . .
Sn1 C18 C19 112.3(2) . . .
C18 C19 C20 111.9(3) . . .
C19 C20 C21 108.5(4) . . .
C21 C20 C21A 29.9(5) . . .
C19 C20 C21A 114.4(4) . . .
Sn1 C22 C23 119.0(3) . . .
Sn1 C22 C23A 127.8(4) . . .
C23 C22 C23A 94.2(5) . . .
C22 C23 C24 114.5(5) . . .
C22 C23A C24A 118.8(6) . . .
C23 C24 C25 114.7(7) . . .
C23A C24A C25A 113.6(6) . . .
C27 C26 C35 120.7(3) . . .
C26 C27 C28 120.4(4) . . .
C27 C28 C29 120.0(4) . . .
C28 C29 C30 120.7(3) . . .
C29 C30 C31 121.3(3) . . .
C29 C30 C35 119.5(3) . . .
C31 C30 C35 119.2(3) . . .
C30 C31 C32 123.0(3) . . .
C31 C32 C33 121.4(3) . . .
O5 C33 C32 121.6(3) . . .
C32 C33 C34 117.0(2) . . .
O5 C33 C34 121.4(2) . . .
N4 C34 C35 115.9(2) . . .
C33 C34 C35 120.2(2) . . .
N4 C34 C33 123.9(2) . . .
C26 C35 C34 122.3(2) . . .
C30 C35 C34 119.0(2) . . .
C26 C35 C30 118.7(3) . . .
N3 C36 C37 121.9(2) . . .
N3 C36 C41 117.4(3) . . .
C37 C36 C41 120.7(3) . . .
C36 C37 C38 118.8(2) . . .
C37 C38 C39 121.3(3) . . .
C38 C39 C42 122.3(2) . . .
C40 C39 C42 118.9(3) . . .
C38 C39 C40 118.7(3) . . .
C39 C40 C41 120.6(3) . . .
C36 C41 C40 119.8(3) . . .
O7 C42 C39 121.6(3) . . .
O6 C42 O7 122.0(3) . . .
O6 C42 C39 116.4(2) . . .
Sn2 C43 C44 113.34(18) . . .
C43 C44 C45 112.6(3) . . .
C44 C45 C46 114.4(3) . . .
Sn2 C47 C48 130.2(4) . . .
Sn2 C47 C48A 129.5(4) . . .
C48 C47 C48A 86.4(5) . . .
C47 C48 C49 120.6(7) . . .
C47 C48A C49A 119.2(7) . . .
C48 C49 C50 113.1(7) . . .
C48A C49A C50A 120.9(7) . . .
C2 C1 H1 120.00 . . .
C10 C1 H1 119.00 . . .
C1 C2 H2 120.00 . . .
C3 C2 H2 120.00 . . .
C2 C3 H3 120.00 . . .
C4 C3 H3 120.00 . . .
C3 C4 H4 119.00 . . .
C5 C4 H4 119.00 . . .
C5 C6 H6 119.00 . . .
C7 C6 H6 119.00 . . .
C6 C7 H7 119.00 . . .
C8 C7 H7 119.00 . . .
C11 C12 H12 120.00 . . .
C13 C12 H12 120.00 . . .
C12 C13 H13 120.00 . . .
C14 C13 H13 119.00 . . .
C14 C15 H15 120.00 . . .
C16 C15 H15 120.00 . . .
C11 C16 H16 120.00 . . .
C15 C16 H16 120.00 . . .
Sn1 C18 H18A 109.00 . . .
Sn1 C18 H18B 109.00 . . .
C19 C18 H18A 109.00 . . .
C19 C18 H18B 109.00 . . .
H18A C18 H18B 108.00 . . .
C18 C19 H19A 109.00 . . .
C18 C19 H19B 109.00 . . .
C20 C19 H19A 109.00 . . .
C20 C19 H19B 109.00 . . .
H19A C19 H19B 108.00 . . .
C19 C20 H20A 110.00 . . .
C19 C20 H20B 110.00 . . .
C19 C20 H20C 109.00 . . .
C19 C20 H20D 109.00 . . .
C21 C20 H20A 110.00 . . .
C21 C20 H20B 110.00 . . .
C21 C20 H20C 84.00 . . .
C21 C20 H20D 134.00 . . .
C21A C20 H20A 81.00 . . .
C21A C20 H20B 128.00 . . .
C21A C20 H20C 109.00 . . .
C21A C20 H20D 109.00 . . .
H20A C20 H20B 108.00 . . .
H20A C20 H20C 131.00 . . .
H20A C20 H20D 31.00 . . .
H20B C20 H20C 29.00 . . .
H20B C20 H20D 81.00 . . .
H20C C20 H20D 108.00 . . .
C20 C21 H21A 110.00 . . .
C20 C21 H21B 110.00 . . .
C20 C21 H21C 110.00 . . .
H21A C21 H21B 109.00 . . .
H21A C21 H21C 109.00 . . .
H21B C21 H21C 109.00 . . .
C20 C21A H21D 110.00 . . .
C20 C21A H21E 110.00 . . .
C20 C21A H21F 109.00 . . .
H21D C21A H21E 109.00 . . .
H21D C21A H21F 109.00 . . .
H21E C21A H21F 109.00 . . .
Sn1 C22 H22A 105.00 . . .
Sn1 C22 H22B 105.00 . . .
Sn1 C22 H22C 108.00 . . .
Sn1 C22 H22D 108.00 . . .
C23 C22 H22A 102.00 . . .
C23 C22 H22B 14.00 . . .
C23 C22 H22C 108.00 . . .
C23 C22 H22D 108.00 . . .
C23A C22 H22A 105.00 . . .
C23A C22 H22B 105.00 . . .
C23A C22 H22C 20.00 . . .
C23A C22 H22D 98.00 . . .
H22A C22 H22B 106.00 . . .
H22A C22 H22C 116.00 . . .
H22A C22 H22D 9.00 . . .
H22B C22 H22C 116.00 . . .
H22B C22 H22D 113.00 . . .
H22C C22 H22D 107.00 . . .
C22 C23 H23A 109.00 . . .
C22 C23 H23B 109.00 . . .
C24 C23 H23A 109.00 . . .
C24 C23 H23B 109.00 . . .
H23A C23 H23B 108.00 . . .
C22 C23A H23C 108.00 . . .
C22 C23A H23D 108.00 . . .
C24A C23A H23C 108.00 . . .
C24A C23A H23D 108.00 . . .
H23C C23A H23D 107.00 . . .
C23 C24 H24A 109.00 . . .
C23 C24 H24B 109.00 . . .
C25 C24 H24A 109.00 . . .
C25 C24 H24B 109.00 . . .
H24A C24 H24B 108.00 . . .
C23A C24A H24C 109.00 . . .
C23A C24A H24D 109.00 . . .
C25A C24A H24C 109.00 . . .
C25A C24A H24D 109.00 . . .
H24C C24A H24D 108.00 . . .
C24 C25 H25A 109.00 . . .
C24 C25 H25B 109.00 . . .
C24 C25 H25C 109.00 . . .
H25A C25 H25B 109.00 . . .
H25A C25 H25C 110.00 . . .
H25B C25 H25C 109.00 . . .
C24A C25A H25D 110.00 . . .
C24A C25A H25E 109.00 . . .
C24A C25A H25F 109.00 . . .
H25D C25A H25E 109.00 . . .
H25D C25A H25F 109.00 . . .
H25E C25A H25F 109.00 . . .
C27 C26 H26 120.00 . . .
C35 C26 H26 120.00 . . .
C26 C27 H27 120.00 . . .
C28 C27 H27 120.00 . . .
C27 C28 H28 120.00 . . .
C29 C28 H28 120.00 . . .
C28 C29 H29 120.00 . . .
C30 C29 H29 120.00 . . .
C30 C31 H31 118.00 . . .
C32 C31 H31 118.00 . . .
C31 C32 H32 119.00 . . .
C33 C32 H32 119.00 . . .
C36 C37 H37 121.00 . . .
C38 C37 H37 121.00 . . .
C37 C38 H38 119.00 . . .
C39 C38 H38 119.00 . . .
C39 C40 H40 120.00 . . .
C41 C40 H40 120.00 . . .
C36 C41 H41 120.00 . . .
C40 C41 H41 120.00 . . .
Sn2 C43 H43A 109.00 . . .
Sn2 C43 H43B 109.00 . . .
C44 C43 H43A 109.00 . . .
C44 C43 H43B 109.00 . . .
H43A C43 H43B 108.00 . . .
C43 C44 H44A 109.00 . . .
C43 C44 H44B 109.00 . . .
C45 C44 H44A 109.00 . . .
C45 C44 H44B 109.00 . . .
H44A C44 H44B 108.00 . . .
C44 C45 H45A 109.00 . . .
C44 C45 H45B 109.00 . . .
C46 C45 H45A 109.00 . . .
C46 C45 H45B 109.00 . . .
H45A C45 H45B 108.00 . . .
C45 C46 H46A 109.00 . . .
C45 C46 H46B 109.00 . . .
C45 C46 H46C 109.00 . . .
H46A C46 H46B 109.00 . . .
H46A C46 H46C 109.00 . . .
H46B C46 H46C 110.00 . . .
Sn2 C47 H47A 105.00 . . .
Sn2 C47 H47B 105.00 . . .
Sn2 C47 H47C 105.00 . . .
Sn2 C47 H47D 105.00 . . .
C48 C47 H47A 105.00 . . .
C48 C47 H47B 105.00 . . .
C48 C47 H47C 25.00 . . .
C48 C47 H47D 95.00 . . .
C48A C47 H47A 95.00 . . .
C48A C47 H47B 25.00 . . .
C48A C47 H47C 105.00 . . .
C48A C47 H47D 105.00 . . .
H47A C47 H47B 106.00 . . .
H47A C47 H47C 119.00 . . .
H47A C47 H47D 14.00 . . .
H47B C47 H47C 116.00 . . .
H47B C47 H47D 119.00 . . .
H47C C47 H47D 106.00 . . .
C47 C48 H48A 107.00 . . .
C47 C48 H48B 107.00 . . .
C49 C48 H48A 107.00 . . .
C49 C48 H48B 107.00 . . .
H48A C48 H48B 107.00 . . .
C47 C48A H48C 107.00 . . .
C47 C48A H48D 108.00 . . .
C49A C48A H48C 107.00 . . .
C49A C48A H48D 108.00 . . .
H48C C48A H48D 107.00 . . .
C48 C49 H49A 109.00 . . .
C48 C49 H49B 109.00 . . .
C50 C49 H49A 109.00 . . .
C50 C49 H49B 109.00 . . .
H49A C49 H49B 108.00 . . .
C48A C49A H49C 107.00 . . .
C48A C49A H49D 107.00 . . .
C50A C49A H49C 107.00 . . .
C50A C49A H49D 107.00 . . .
H49C C49A H49D 107.00 . . .
C49 C50 H50A 110.00 . . .
C49 C50 H50B 109.00 . . .
C49 C50 H50C 109.00 . . .
H50A C50 H50B 109.00 . . .
H50A C50 H50C 109.00 . . .
H50B C50 H50C 109.00 . . .
C49A C50A H50D 110.00 . . .
C49A C50A H50E 109.00 . . .
C49A C50A H50F 109.00 . . .
H50D C50A H50E 109.00 . . .
H50D C50A H50F 109.00 . . .
H50E C50A H50F 109.00 . . .
C60 C61 C62 124.4(14) . . .
C60 C61 C66 118.8(13) . . .
C62 C61 C66 116.7(11) . . .
C61 C62 C63 123.8(10) . . .
C62 C63 C64 119.3(8) . . .
C63 C64 C65 118.9(13) . . .
C64 C65 C66 122(2) . . .
C61 C66 C65 119.3(16) . . .
C61 C60 H60A 109.00 . . .
C61 C60 H60B 109.00 . . .
C61 C60 H60C 109.00 . . .
H60A C60 H60B 110.00 . . .
H60A C60 H60C 109.00 . . .
H60B C60 H60C 110.00 . . .
C61 C62 H62 118.00 . . .
C63 C62 H62 118.00 . . .
C62 C63 H63 120.00 . . .
C64 C63 H63 120.00 . . .
C63 C64 H64 120.00 . . .
C65 C64 H64 121.00 . . .
C64 C65 H65 119.00 . . .
C66 C65 H65 119.00 . . .
C61 C66 H66 120.00 . . .
C65 C66 H66 120.00 . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sn1 O2 2.273(2) . .
Sn1 O4 2.0343(18) . .
Sn1 O6 2.1842(19) . .
Sn1 C18 2.120(3) . .
Sn1 C22 2.124(4) . .
Sn2 O3 2.251(2) . .
Sn2 O4 2.0507(18) . .
Sn2 C43 2.128(3) . .
Sn2 C47 2.124(4) . .
Sn2 O4 2.1503(18) . 2_666
Sn2 O6 2.705(2) . 2_666
O1 C8 1.245(4) . .
O2 C17 1.258(3) . .
O3 C17 1.259(3) . .
O5 C33 1.250(3) . .
O6 C42 1.303(3) . .
O7 C42 1.226(4) . .
N1 N2 1.312(3) . .
N1 C9 1.329(3) . .
N2 C11 1.404(4) . .
N3 N4 1.307(3) . .
N3 C36 1.404(4) . .
N4 C34 1.328(3) . .
C1 C2 1.377(5) . .
C1 C10 1.405(4) . .
C2 C3 1.407(5) . .
N2 H2N 0.82(4) . .
N3 H3N 0.82(4) . .
C3 C4 1.366(6) . .
C4 C5 1.399(4) . .
C5 C6 1.438(5) . .
C5 C10 1.414(4) . .
C6 C7 1.337(5) . .
C7 C8 1.457(5) . .
C8 C9 1.469(4) . .
C9 C10 1.460(4) . .
C11 C16 1.385(4) . .
C11 C12 1.396(4) . .
C12 C13 1.387(4) . .
C13 C14 1.394(4) . .
C14 C17 1.498(4) . .
C14 C15 1.393(4) . .
C15 C16 1.385(4) . .
C18 C19 1.541(5) . .
C19 C20 1.513(5) . .
C20 C21 1.664(10) . .
C20 C21A 1.480(10) . .
C22 C23A 1.367(8) . .
C22 C23 1.344(8) . .
C23 C24 1.531(10) . .
C23A C24A 1.529(10) . .
C24 C25 1.471(10) . .
C24A C25A 1.509(10) . .
C26 C35 1.403(4) . .
C26 C27 1.378(5) . .
C27 C28 1.395(6) . .
C28 C29 1.373(6) . .
C29 C30 1.404(5) . .
C30 C35 1.412(4) . .
C30 C31 1.441(5) . .
C31 C32 1.343(5) . .
C32 C33 1.456(4) . .
C33 C34 1.464(4) . .
C34 C35 1.465(4) . .
C36 C37 1.394(4) . .
C36 C41 1.388(4) . .
C37 C38 1.384(4) . .
C38 C39 1.398(4) . .
C39 C42 1.496(4) . .
C39 C40 1.393(4) . .
C40 C41 1.383(4) . .
C43 C44 1.519(4) . .
C44 C45 1.536(4) . .
C45 C46 1.507(6) . .
C47 C48A 1.379(8) . .
C47 C48 1.266(9) . .
C48 C49 1.564(11) . .
C48A C49A 1.515(11) . .
C49 C50 1.469(11) . .
C49A C50A 1.407(11) . .
C1 H1 0.9500 . .
C2 H2 0.9500 . .
C3 H3 0.9500 . .
C4 H4 0.9500 . .
C6 H6 0.9500 . .
C7 H7 0.9500 . .
C12 H12 0.9500 . .
C13 H13 0.9500 . .
C15 H15 0.9500 . .
C16 H16 0.9500 . .
C18 H18A 0.9900 . .
C18 H18B 0.9900 . .
C19 H19A 0.9900 . .
C19 H19B 0.9900 . .
C20 H20A 0.9900 . .
C20 H20B 0.9900 . .
C20 H20C 0.9900 . .
C20 H20D 0.9900 . .
C21 H21A 0.9800 . .
C21 H21B 0.9800 . .
C21 H21C 0.9800 . .
C21A H21D 0.9800 . .
C21A H21E 0.9800 . .
C21A H21F 0.9800 . .
C22 H22A 0.9900 . .
C22 H22B 0.9900 . .
C22 H22C 0.9900 . .
C22 H22D 0.9900 . .
C23 H23A 0.9900 . .
C23 H23B 0.9900 . .
C23A H23C 0.9900 . .
C23A H23D 0.9900 . .
C24 H24A 0.9900 . .
C24 H24B 0.9900 . .
C24A H24C 0.9900 . .
C24A H24D 0.9900 . .
C25 H25A 0.9800 . .
C25 H25B 0.9800 . .
C25 H25C 0.9800 . .
C25A H25D 0.9800 . .
C25A H25E 0.9800 . .
C25A H25F 0.9800 . .
C26 H26 0.9500 . .
C27 H27 0.9500 . .
C28 H28 0.9500 . .
C29 H29 0.9500 . .
C31 H31 0.9500 . .
C32 H32 0.9500 . .
C37 H37 0.9500 . .
C38 H38 0.9500 . .
C40 H40 0.9500 . .
C41 H41 0.9500 . .
C43 H43A 0.9900 . .
C43 H43B 0.9900 . .
C44 H44A 0.9900 . .
C44 H44B 0.9900 . .
C45 H45A 0.9900 . .
C45 H45B 0.9900 . .
C46 H46A 0.9800 . .
C46 H46B 0.9800 . .
C46 H46C 0.9800 . .
C47 H47A 0.9900 . .
C47 H47B 0.9900 . .
C47 H47C 0.9900 . .
C47 H47D 0.9900 . .
C48 H48A 0.9900 . .
C48 H48B 0.9900 . .
C48A H48C 0.9900 . .
C48A H48D 0.9900 . .
C49 H49A 0.9900 . .
C49 H49B 0.9900 . .
C49A H49C 0.9900 . .
C49A H49D 0.9900 . .
C50 H50A 0.9800 . .
C50 H50B 0.9800 . .
C50 H50C 0.9800 . .
C50A H50D 0.9800 . .
C50A H50E 0.9800 . .
C50A H50F 0.9800 . .
C60 C61 1.52(2) . .
C61 C62 1.367(16) . .
C61 C66 1.39(2) . .
C62 C63 1.369(12) . .
C63 C64 1.367(14) . .
C64 C65 1.36(3) . .
C65 C66 1.40(3) . .
C60 H60A 0.9800 . .
C60 H60B 0.9800 . .
C60 H60C 0.9800 . .
C62 H62 0.9500 . .
C63 H63 0.9500 . .
C64 H64 0.9500 . .
C65 H65 0.9500 . .
C66 H66 0.9500 . .
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 H2N O1 0.82(4) 1.89(4) 2.557(4) 138(4) .
N3 H3N O5 0.82(4) 1.90(4) 2.570(3) 139(4) .
C16 H16 O5 0.95 2.55 3.210(3) 126 1_666
C23 H23A O7 0.99 2.53 3.316(7) 136 .
C41 H41 O1 0.95 2.40 3.317(4) 161 1_444
