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#$Date: 2025-07-06 20:17:09 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300994 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/81/7718127.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_7718127
loop_
_publ_author_name
'Sugimoto, Hideki'
'Yoneda, Akira'
'Yano, Mayuka'
'Sato, Kazunobu'
'Shiota, Yoshihito'
'Miyanishi, Mayuko'
'Yoshizawa, Kazunari'
'Itoh, Shinobu'
_publ_section_title
;
 Redox-active tin(II) complexes with sterically demanding
 o-phenylenediamido ligands and their reactivity with organic
 azides.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5025
_journal_page_last               5034
_journal_paper_doi               10.1039/d5dt00100e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C74 H88 N2 O Sn, C4 H8 O, C2 H3 N'
_chemical_formula_sum            'C80 H99 N3 O2 Sn'
_chemical_formula_weight         1253.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-01-12 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.332(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3796(8)
_cell_length_b                   18.5286(10)
_cell_length_c                   22.9413(10)
_cell_measurement_reflns_used    45190
_cell_measurement_temperature    115
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.965
_cell_volume                     7243.5(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      115
_diffrn_detector                 'Image Plate'
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            66485
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.118
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         16437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0640
_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)+22.9926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1337
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12403
_reflns_number_total             16437
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00100e2.cif
_cod_data_source_block           shelx_trans
_cod_depositor_comments
'Adding full bibliography for 7718127--7718131.cif.'
_cod_database_code               7718127
_shelx_shelxl_version_number     2018/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: N0AA(0.5) N3(0.5)
3.a Ternary CH refined with riding coordinates:
 C53(H53), C26(H26), C56(H56), C68(H68), C23(H23), C65(H65), C38(H38), C35(H35)
3.b Secondary CH2 refined with riding coordinates:
 C75(H75A,H75B), C78(H78A,H78B), C77(H77A,H77B), C71(H71A,H71B), C76(H76A,
 H76B), C72(H72A,H72B), C74(H74A,H74B), C73(H73A,H73B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C46(H46), C42(H42), C44(H44), C12(H12), C50(H50), C7(H7),
 C51(H51), C19(H19), C4(H4), C16(H16), C49(H49), C5(H5), C6(H6), C21(H21),
 C20(H20), C63(H63), C14(H14), C62(H62), C61(H61), C33(H33), C32(H32), C31(H31)
3.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C55(H55A,H55B,H55C), C54(H54A,H54B,H54C), C69(H69A,H69B,
 H69C), C57(H57A,H57B,H57C), C25(H25A,H25B,H25C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C27(H27A,H27B,H27C), C70(H70A,H70B,H70C), C28(H28A,H28B,H28C),
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C58(H58A,H58B,H58C), C37(H37A,H37B,
 H37C), C36(H36A,H36B,H36C), C80(H80A,H80B,H80C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Sn01 Sn 0.27074(2) 0.37206(2) 0.36742(2) 0.01754(7) Uani 1 1 d . . . . .
N1 N 0.31887(18) 0.35039(16) 0.45733(13) 0.0169(6) Uani 1 1 d . . . . .
O1 O 0.15062(17) 0.31340(16) 0.38909(13) 0.0298(7) Uani 1 1 d . . . . .
N2 N 0.24048(18) 0.46560(17) 0.41031(13) 0.0175(6) Uani 1 1 d . . . . .
O2 O 0.40440(17) 0.43523(18) 0.36288(13) 0.0325(7) Uani 1 1 d . . . . .
C47 C 0.0019(2) 0.6115(2) 0.41020(16) 0.0195(8) Uani 1 1 d . . . . .
C41 C 0.1824(2) 0.51330(19) 0.38192(15) 0.0157(7) Uani 1 1 d . . . . .
C1 C 0.3131(2) 0.40646(19) 0.49709(16) 0.0166(7) Uani 1 1 d . . . . .
C2 C 0.3474(2) 0.4063(2) 0.55665(15) 0.0170(7) Uani 1 1 d . . . . .
H2 H 0.373582 0.364000 0.573561 0.020 Uiso 1 1 calc R . . . .
C11 C 0.3468(2) 0.2818(2) 0.47679(16) 0.0172(7) Uani 1 1 d . . . . .
C45 C 0.1203(2) 0.5751(2) 0.29077(16) 0.0176(7) Uani 1 1 d . . . . .
C8 C 0.3073(2) 0.5313(2) 0.56720(16) 0.0191(8) Uani 1 1 d . . . . .
C43 C 0.0648(2) 0.5851(2) 0.37892(16) 0.0174(7) Uani 1 1 d . . . . .
C9 C 0.2715(2) 0.5307(2) 0.50600(16) 0.0172(7) Uani 1 1 d . . . . .
H9 H 0.246554 0.573246 0.488479 0.021 Uiso 1 1 calc R . . . .
C52 C 0.0141(2) 0.6764(2) 0.44308(17) 0.0246(9) Uani 1 1 d . . . . .
C10 C 0.2720(2) 0.4698(2) 0.47115(15) 0.0158(7) Uani 1 1 d . . . . .
C48 C -0.0666(2) 0.5705(2) 0.40794(17) 0.0243(9) Uani 1 1 d . . . . .
C46 C 0.1794(2) 0.5313(2) 0.32238(16) 0.0173(7) Uani 1 1 d . . . . .
H46 H 0.218754 0.513225 0.302833 0.021 Uiso 1 1 calc R . . . .
C42 C 0.1227(2) 0.5402(2) 0.40931(16) 0.0169(7) Uani 1 1 d . . . . .
H42 H 0.122199 0.527431 0.449328 0.020 Uiso 1 1 calc R . . . .
C17 C 0.3270(2) 0.1408(2) 0.59337(16) 0.0193(8) Uani 1 1 d . . . . .
C3 C 0.3447(2) 0.4674(2) 0.59339(16) 0.0186(8) Uani 1 1 d . . . . .
C44 C 0.0631(2) 0.6029(2) 0.31924(16) 0.0193(8) Uani 1 1 d . . . . .
H44 H 0.023233 0.633742 0.298470 0.023 Uiso 1 1 calc R . . . .
C12 C 0.3240(2) 0.2462(2) 0.52476(16) 0.0182(8) Uani 1 1 d . . . . .
H12 H 0.289441 0.269512 0.546046 0.022 Uiso 1 1 calc R . . . .
C13 C 0.3514(2) 0.1773(2) 0.54155(16) 0.0185(8) Uani 1 1 d . . . . .
C59 C 0.1161(2) 0.5892(2) 0.22539(16) 0.0201(8) Uani 1 1 d . . . . .
C50 C -0.1094(3) 0.6567(3) 0.47408(19) 0.0341(11) Uani 1 1 d . . . . .
H50 H -0.146932 0.671403 0.496761 0.041 Uiso 1 1 calc R . . . .
C53 C -0.0814(2) 0.5019(2) 0.37248(19) 0.0284(9) Uani 1 1 d . . . . .
H53 H -0.034343 0.492307 0.354685 0.034 Uiso 1 1 calc R . . . .
C7 C 0.3067(2) 0.5934(2) 0.60330(18) 0.0252(9) Uani 1 1 d . . . . .
H7 H 0.281013 0.636005 0.586488 0.030 Uiso 1 1 calc R . . . .
C26 C 0.4441(3) 0.1988(2) 0.66274(19) 0.0290(9) Uani 1 1 d . . . . .
H26 H 0.444747 0.226438 0.625377 0.035 Uiso 1 1 calc R . . . .
C51 C -0.0426(3) 0.6978(3) 0.47492(19) 0.0330(10) Uani 1 1 d . . . . .
H51 H -0.035282 0.741151 0.497487 0.040 Uiso 1 1 calc R . . . .
C56 C 0.0879(2) 0.7221(2) 0.44572(18) 0.0276(9) Uani 1 1 d . . . . .
H56 H 0.120523 0.698378 0.419822 0.033 Uiso 1 1 calc R . . . .
C19 C 0.2387(3) 0.0621(2) 0.63151(19) 0.0292(9) Uani 1 1 d . . . . .
H19 H 0.193983 0.031473 0.625336 0.035 Uiso 1 1 calc R . . . .
C22 C 0.3710(2) 0.1513(2) 0.65135(17) 0.0234(8) Uani 1 1 d . . . . .
C15 C 0.4227(2) 0.1758(2) 0.46100(18) 0.0250(9) Uani 1 1 d . . . . .
C4 C 0.3801(2) 0.4687(2) 0.65442(17) 0.0257(9) Uani 1 1 d . . . . .
H4 H 0.404783 0.426382 0.672594 0.031 Uiso 1 1 calc R . . . .
C68 C 0.0134(3) 0.4887(3) 0.20247(19) 0.0319(10) Uani 1 1 d . . . . .
H68 H 0.010977 0.497035 0.245141 0.038 Uiso 1 1 calc R . . . .
C16 C 0.3964(2) 0.2454(2) 0.44546(17) 0.0216(8) Uani 1 1 d . . . . .
H16 H 0.412396 0.268633 0.412922 0.026 Uiso 1 1 calc R . . . .
C49 C -0.1217(2) 0.5949(3) 0.44067(18) 0.0304(10) Uani 1 1 d . . . . .
H49 H -0.168489 0.568042 0.439676 0.036 Uiso 1 1 calc R . . . .
C60 C 0.1645(2) 0.6418(2) 0.20707(18) 0.0272(9) Uani 1 1 d . . . . .
C64 C 0.0634(2) 0.5487(2) 0.18365(17) 0.0245(9) Uani 1 1 d . . . . .
C5 C 0.3795(3) 0.5302(2) 0.68791(18) 0.0302(10) Uani 1 1 d . . . . .
H5 H 0.404119 0.530109 0.728724 0.036 Uiso 1 1 calc R . . . .
C18 C 0.2608(2) 0.0960(2) 0.58346(17) 0.0232(8) Uani 1 1 d . . . . .
C6 C 0.3427(2) 0.5928(2) 0.66220(19) 0.0290(9) Uani 1 1 d . . . . .
H6 H 0.342622 0.635118 0.685576 0.035 Uiso 1 1 calc R . . . .
C21 C 0.3463(3) 0.1164(2) 0.69852(17) 0.0307(10) Uani 1 1 d . . . . .
H21 H 0.374832 0.122941 0.737957 0.037 Uiso 1 1 calc R . . . .
C20 C 0.2814(3) 0.0728(3) 0.68832(19) 0.0335(10) Uani 1 1 d . . . . .
H20 H 0.265417 0.049447 0.720875 0.040 Uiso 1 1 calc R . . . .
C63 C 0.0609(3) 0.5614(2) 0.12303(18) 0.0298(10) Uani 1 1 d . . . . .
H63 H 0.026177 0.534066 0.094181 0.036 Uiso 1 1 calc R . . . .
C14 C 0.4016(2) 0.1423(2) 0.51010(18) 0.0262(9) Uani 1 1 d . . . . .
H14 H 0.421391 0.095644 0.522072 0.031 Uiso 1 1 calc R . . . .
C23 C 0.2126(2) 0.0837(2) 0.52084(18) 0.0275(9) Uani 1 1 d . . . . .
H23 H 0.230953 0.119188 0.493686 0.033 Uiso 1 1 calc R . . . .
C29 C 0.4748(3) 0.1364(2) 0.4262(2) 0.0329(10) Uani 1 1 d . . . . .
C62 C 0.1078(3) 0.6125(3) 0.10483(18) 0.0345(11) Uani 1 1 d . . . . .
H62 H 0.105031 0.620465 0.063564 0.041 Uiso 1 1 calc R . . . .
C61 C 0.1589(3) 0.6527(3) 0.1457(2) 0.0356(11) Uani 1 1 d . . . . .
H61 H 0.190772 0.688223 0.132348 0.043 Uiso 1 1 calc R . . . .
C65 C 0.2215(3) 0.6868(3) 0.2517(2) 0.0367(11) Uani 1 1 d . . . . .
H65 H 0.222370 0.666273 0.292101 0.044 Uiso 1 1 calc R . . . .
C75 C 0.4021(3) 0.5003(3) 0.3288(2) 0.0386(11) Uani 1 1 d . . . . .
H75A H 0.351916 0.504247 0.299841 0.046 Uiso 1 1 calc R . . . .
H75B H 0.445916 0.501634 0.307017 0.046 Uiso 1 1 calc R . . . .
C78 C 0.4630(3) 0.4485(3) 0.4159(2) 0.0362(11) Uani 1 1 d . . . . .
H78A H 0.516455 0.440405 0.408202 0.043 Uiso 1 1 calc R . . . .
H78B H 0.454951 0.416314 0.448656 0.043 Uiso 1 1 calc R . . . .
C34 C 0.4397(3) 0.0921(3) 0.3786(2) 0.0404(12) Uani 1 1 d . . . . .
C77 C 0.4518(3) 0.5274(3) 0.4316(2) 0.0417(12) Uani 1 1 d . . . . .
H77A H 0.419799 0.531291 0.462669 0.050 Uiso 1 1 calc R . . . .
H77B H 0.503059 0.551114 0.445929 0.050 Uiso 1 1 calc R . . . .
C38 C 0.3520(3) 0.0845(3) 0.3598(2) 0.0449(13) Uani 1 1 d . . . . .
H38 H 0.328129 0.104165 0.392755 0.054 Uiso 1 1 calc R . . . .
C24 C 0.2270(3) 0.0081(3) 0.4989(2) 0.0442(12) Uani 1 1 d . . . . .
H24A H 0.283603 0.000172 0.502962 0.066 Uiso 1 1 calc GR . . . .
H24B H 0.201430 0.003291 0.457053 0.066 Uiso 1 1 calc GR . . . .
H24C H 0.205406 -0.027790 0.522663 0.066 Uiso 1 1 calc GR . . . .
C71 C 0.0759(3) 0.3450(3) 0.3642(3) 0.0483(13) Uani 1 1 d . . . . .
H71A H 0.080940 0.378273 0.331410 0.058 Uiso 1 1 calc R . . . .
H71B H 0.055599 0.372518 0.394972 0.058 Uiso 1 1 calc R . . . .
C55 C -0.1527(3) 0.5099(3) 0.3211(2) 0.0412(12) Uani 1 1 d . . . . .
H55A H -0.199405 0.521453 0.337292 0.062 Uiso 1 1 calc GR . . . .
H55B H -0.161187 0.464578 0.298821 0.062 Uiso 1 1 calc GR . . . .
H55C H -0.142826 0.548846 0.294623 0.062 Uiso 1 1 calc GR . . . .
C54 C -0.0918(3) 0.4378(3) 0.4119(2) 0.0393(12) Uani 1 1 d . . . . .
H54A H -0.044850 0.432492 0.443142 0.059 Uiso 1 1 calc GR . . . .
H54B H -0.099739 0.393793 0.387781 0.059 Uiso 1 1 calc GR . . . .
H54C H -0.137608 0.445957 0.430102 0.059 Uiso 1 1 calc GR . . . .
C30 C 0.5560(3) 0.1453(2) 0.4423(2) 0.0390(12) Uani 1 1 d . . . . .
C69 C 0.0523(3) 0.4155(3) 0.1985(2) 0.0480(13) Uani 1 1 d . . . . .
H69A H 0.053557 0.404788 0.156864 0.072 Uiso 1 1 calc GR . . . .
H69B H 0.022348 0.378027 0.214360 0.072 Uiso 1 1 calc GR . . . .
H69C H 0.106022 0.416732 0.221721 0.072 Uiso 1 1 calc GR . . . .
C57 C 0.1368(3) 0.7257(3) 0.5082(2) 0.0420(12) Uani 1 1 d . . . . .
H57A H 0.105288 0.746354 0.535106 0.063 Uiso 1 1 calc GR . . . .
H57B H 0.182969 0.756110 0.508268 0.063 Uiso 1 1 calc GR . . . .
H57C H 0.153770 0.676984 0.521579 0.063 Uiso 1 1 calc GR . . . .
C25 C 0.1250(3) 0.0966(3) 0.5175(2) 0.0417(12) Uani 1 1 d . . . . .
H25A H 0.104794 0.061052 0.542369 0.063 Uiso 1 1 calc GR . . . .
H25B H 0.097040 0.091693 0.476249 0.063 Uiso 1 1 calc GR . . . .
H25C H 0.116947 0.145326 0.531854 0.063 Uiso 1 1 calc GR . . . .
C35 C 0.5928(3) 0.1953(3) 0.4919(3) 0.0467(13) Uani 1 1 d . . . . .
H35 H 0.550996 0.207636 0.514641 0.056 Uiso 1 1 calc R . . . .
C76 C 0.4099(3) 0.5610(3) 0.3742(2) 0.0480(13) Uani 1 1 d . . . . .
H76A H 0.440810 0.601463 0.362455 0.058 Uiso 1 1 calc R . . . .
H76B H 0.357625 0.579183 0.378120 0.058 Uiso 1 1 calc R . . . .
C39 C 0.3257(4) 0.0065(3) 0.3506(3) 0.0692(19) Uani 1 1 d . . . . .
H39A H 0.344187 -0.013344 0.316193 0.104 Uiso 1 1 calc GR . . . .
H39B H 0.268328 0.004213 0.343501 0.104 Uiso 1 1 calc GR . . . .
H39C H 0.347790 -0.021595 0.386116 0.104 Uiso 1 1 calc GR . . . .
C33 C 0.4909(4) 0.0561(3) 0.3478(3) 0.0575(16) Uani 1 1 d . . . . .
H33 H 0.469524 0.025318 0.315551 0.069 Uiso 1 1 calc R . . . .
C32 C 0.5695(4) 0.0643(3) 0.3628(3) 0.0614(17) Uani 1 1 d . . . . .
H32 H 0.602244 0.038918 0.341132 0.074 Uiso 1 1 calc R . . . .
C72 C 0.0214(3) 0.2843(4) 0.3414(3) 0.0646(18) Uani 1 1 d . . . . .
H72A H -0.029556 0.290422 0.353940 0.077 Uiso 1 1 calc R . . . .
H72B H 0.011952 0.282179 0.297450 0.077 Uiso 1 1 calc R . . . .
C74 C 0.1461(3) 0.2370(3) 0.3813(3) 0.0507(14) Uani 1 1 d . . . . .
H74A H 0.172918 0.212271 0.417946 0.061 Uiso 1 1 calc R . . . .
H74B H 0.171559 0.222293 0.348155 0.061 Uiso 1 1 calc R . . . .
C31 C 0.6029(3) 0.1083(3) 0.4087(3) 0.0536(16) Uani 1 1 d . . . . .
H31 H 0.658292 0.113939 0.417968 0.064 Uiso 1 1 calc R . . . .
C40 C 0.3200(4) 0.1288(4) 0.3046(3) 0.0595(15) Uani 1 1 d . . . . .
H40A H 0.335902 0.179256 0.311624 0.089 Uiso 1 1 calc GR . . . .
H40B H 0.262557 0.125675 0.295672 0.089 Uiso 1 1 calc GR . . . .
H40C H 0.340809 0.109930 0.270908 0.089 Uiso 1 1 calc GR . . . .
C27 C 0.5178(3) 0.1528(3) 0.6752(4) 0.075(2) Uani 1 1 d . . . . .
H27A H 0.519207 0.125182 0.711879 0.112 Uiso 1 1 calc GR . . . .
H27B H 0.564114 0.183946 0.679822 0.112 Uiso 1 1 calc GR . . . .
H27C H 0.517534 0.119403 0.642040 0.112 Uiso 1 1 calc GR . . . .
C70 C -0.0701(3) 0.4877(4) 0.1676(3) 0.0617(17) Uani 1 1 d . . . . .
H70A H -0.094724 0.534679 0.171207 0.093 Uiso 1 1 calc GR . . . .
H70B H -0.099825 0.449904 0.183244 0.093 Uiso 1 1 calc GR . . . .
H70C H -0.069892 0.478008 0.125599 0.093 Uiso 1 1 calc GR . . . .
C28 C 0.4445(4) 0.2538(3) 0.7123(3) 0.069(2) Uani 1 1 d . . . . .
H28A H 0.491744 0.283781 0.716508 0.104 Uiso 1 1 calc GR . . . .
H28B H 0.444127 0.228520 0.749708 0.104 Uiso 1 1 calc GR . . . .
H28C H 0.397836 0.284559 0.702379 0.104 Uiso 1 1 calc GR . . . .
C66 C 0.3041(3) 0.6837(4) 0.2404(3) 0.0680(19) Uani 1 1 d . . . . .
H66A H 0.319668 0.633188 0.237440 0.102 Uiso 1 1 calc GR . . . .
H66B H 0.339927 0.707144 0.273196 0.102 Uiso 1 1 calc GR . . . .
H66C H 0.306266 0.708698 0.203075 0.102 Uiso 1 1 calc GR . . . .
C73 C 0.0616(4) 0.2176(4) 0.3678(3) 0.070(2) Uani 1 1 d . . . . .
H73A H 0.043246 0.203784 0.404469 0.084 Uiso 1 1 calc R . . . .
H73B H 0.051830 0.176963 0.339254 0.084 Uiso 1 1 calc R . . . .
C67 C 0.1941(4) 0.7645(4) 0.2520(3) 0.075(2) Uani 1 1 d . . . . .
H67A H 0.189490 0.785151 0.212151 0.113 Uiso 1 1 calc GR . . . .
H67B H 0.232319 0.792488 0.280324 0.113 Uiso 1 1 calc GR . . . .
H67C H 0.142973 0.766174 0.263855 0.113 Uiso 1 1 calc GR . . . .
C58 C 0.0681(4) 0.7985(3) 0.4215(3) 0.0599(16) Uani 1 1 d . . . . .
H58A H 0.040747 0.795610 0.379898 0.090 Uiso 1 1 calc GR . . . .
H58B H 0.116671 0.826235 0.423968 0.090 Uiso 1 1 calc GR . . . .
H58C H 0.034297 0.822460 0.445066 0.090 Uiso 1 1 calc GR . . . .
C37 C 0.6189(4) 0.2667(4) 0.4673(4) 0.079(2) Uani 1 1 d . . . . .
H37A H 0.660815 0.256983 0.445347 0.119 Uiso 1 1 calc GR . . . .
H37B H 0.638349 0.299644 0.500316 0.119 Uiso 1 1 calc GR . . . .
H37C H 0.574191 0.288787 0.440584 0.119 Uiso 1 1 calc GR . . . .
C36 C 0.6606(4) 0.1636(4) 0.5360(3) 0.081(2) Uani 1 1 d . . . . .
H36A H 0.643866 0.118685 0.552257 0.122 Uiso 1 1 calc GR . . . .
H36B H 0.677656 0.198102 0.568334 0.122 Uiso 1 1 calc GR . . . .
H36C H 0.704275 0.153585 0.515883 0.122 Uiso 1 1 calc GR . . . .
C80 C -0.2034(4) 0.7355(4) 0.3351(3) 0.071(2) Uani 1 1 d . . . . .
H80A H -0.245176 0.766219 0.313192 0.106 Uiso 1 1 calc GR . . . .
H80B H -0.179941 0.758838 0.372728 0.106 Uiso 1 1 calc GR . . . .
H80C H -0.225460 0.688726 0.343228 0.106 Uiso 1 1 calc GR . . . .
C79 C -0.1450(4) 0.7249(3) 0.3006(2) 0.0542(15) Uani 1 1 d . . . . .
N0AA N -0.1098(7) 0.7020(6) 0.2650(5) 0.055(3) Uiso 0.5 1 d . . P . .
N3 N -0.0900(7) 0.7294(6) 0.2801(5) 0.056(3) Uiso 0.5 1 d . . P . .
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
_geom_angle_publ_flag
N1 Sn01 O1 84.75(11) . . ?
N1 Sn01 N2 77.73(11) . . ?
N2 Sn01 O1 88.27(11) . . ?
C1 N1 Sn01 115.5(2) . . ?
C1 N1 C11 122.0(3) . . ?
C11 N1 Sn01 122.1(2) . . ?
C71 O1 Sn01 118.1(3) . . ?
C74 O1 Sn01 115.8(3) . . ?
C74 O1 C71 109.3(4) . . ?
C41 N2 Sn01 121.6(2) . . ?
C10 N2 Sn01 115.3(2) . . ?
C10 N2 C41 122.3(3) . . ?
C75 O2 C78 104.8(3) . . ?
C52 C47 C43 119.0(3) . . ?
C48 C47 C43 119.8(3) . . ?
C48 C47 C52 121.2(3) . . ?
N2 C41 C42 122.9(3) . . ?
C46 C41 N2 119.3(3) . . ?
C46 C41 C42 117.6(3) . . ?
N1 C1 C10 115.4(3) . . ?
C2 C1 N1 124.9(3) . . ?
C2 C1 C10 119.6(3) . . ?
C1 C2 C3 121.9(3) . . ?
N1 C11 C12 122.9(3) . . ?
C16 C11 N1 118.9(3) . . ?
C16 C11 C12 118.2(3) . . ?
C46 C45 C59 120.3(3) . . ?
C44 C45 C46 119.5(3) . . ?
C44 C45 C59 120.1(3) . . ?
C9 C8 C3 119.0(3) . . ?
C7 C8 C9 122.1(4) . . ?
C7 C8 C3 118.8(4) . . ?
C42 C43 C47 118.8(3) . . ?
C42 C43 C44 120.4(3) . . ?
C44 C43 C47 120.8(3) . . ?
C10 C9 C8 121.8(3) . . ?
C47 C52 C56 122.0(3) . . ?
C51 C52 C47 118.3(4) . . ?
C51 C52 C56 119.7(4) . . ?
N2 C10 C1 115.6(3) . . ?
C9 C10 N2 125.2(3) . . ?
C9 C10 C1 119.0(3) . . ?
C47 C48 C53 122.0(3) . . ?
C49 C48 C47 118.0(4) . . ?
C49 C48 C53 120.0(4) . . ?
C45 C46 C41 122.0(3) . . ?
C43 C42 C41 121.1(3) . . ?
C22 C17 C13 120.0(3) . . ?
C18 C17 C13 119.3(3) . . ?
C18 C17 C22 120.7(3) . . ?
C2 C3 C8 118.6(3) . . ?
C4 C3 C2 122.9(4) . . ?
C4 C3 C8 118.5(4) . . ?
C45 C44 C43 119.4(3) . . ?
C13 C12 C11 121.0(3) . . ?
C12 C13 C17 119.9(3) . . ?
C12 C13 C14 119.9(3) . . ?
C14 C13 C17 120.2(3) . . ?
C60 C59 C45 120.2(4) . . ?
C60 C59 C64 121.0(4) . . ?
C64 C59 C45 118.8(3) . . ?
C49 C50 C51 120.3(4) . . ?
C48 C53 C55 111.0(4) . . ?
C48 C53 C54 111.4(4) . . ?
C54 C53 C55 110.9(4) . . ?
C6 C7 C8 120.9(4) . . ?
C27 C26 C22 110.5(4) . . ?
C27 C26 C28 110.8(5) . . ?
C28 C26 C22 113.3(4) . . ?
C50 C51 C52 120.8(4) . . ?
C52 C56 C58 111.7(4) . . ?
C57 C56 C52 111.8(4) . . ?
C57 C56 C58 110.2(4) . . ?
C20 C19 C18 120.3(4) . . ?
C17 C22 C26 121.3(3) . . ?
C21 C22 C17 118.3(4) . . ?
C21 C22 C26 120.4(4) . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 C29 120.9(3) . . ?
C14 C15 C29 119.4(4) . . ?
C5 C4 C3 121.1(4) . . ?
C64 C68 C69 110.3(4) . . ?
C70 C68 C64 113.5(4) . . ?
C70 C68 C69 110.4(4) . . ?
C15 C16 C11 121.3(3) . . ?
C50 C49 C48 121.4(4) . . ?
C59 C60 C61 118.2(4) . . ?
C59 C60 C65 121.8(4) . . ?
C61 C60 C65 120.0(4) . . ?
C59 C64 C68 121.9(3) . . ?
C63 C64 C59 118.3(4) . . ?
C63 C64 C68 119.7(4) . . ?
C4 C5 C6 120.3(4) . . ?
C17 C18 C23 121.4(3) . . ?
C19 C18 C17 119.1(4) . . ?
C19 C18 C23 119.5(4) . . ?
C7 C6 C5 120.3(4) . . ?
C20 C21 C22 120.5(4) . . ?
C21 C20 C19 121.1(4) . . ?
C62 C63 C64 121.0(4) . . ?
C13 C14 C15 119.9(4) . . ?
C24 C23 C18 110.5(4) . . ?
C24 C23 C25 110.7(4) . . ?
C25 C23 C18 112.3(4) . . ?
C34 C29 C15 118.7(4) . . ?
C30 C29 C15 118.9(4) . . ?
C30 C29 C34 122.4(4) . . ?
C63 C62 C61 120.6(4) . . ?
C62 C61 C60 120.9(4) . . ?
C66 C65 C60 112.2(4) . . ?
C66 C65 C67 110.3(5) . . ?
C67 C65 C60 111.1(4) . . ?
O2 C75 C76 105.1(4) . . ?
O2 C78 C77 105.0(4) . . ?
C29 C34 C38 122.5(4) . . ?
C29 C34 C33 116.5(5) . . ?
C33 C34 C38 121.0(5) . . ?
C76 C77 C78 104.6(4) . . ?
C34 C38 C39 112.9(5) . . ?
C34 C38 C40 111.8(4) . . ?
C39 C38 C40 110.4(5) . . ?
O1 C71 C72 107.0(5) . . ?
C29 C30 C35 121.9(4) . . ?
C29 C30 C31 117.5(5) . . ?
C31 C30 C35 120.6(5) . . ?
C30 C35 C37 111.2(5) . . ?
C30 C35 C36 115.1(5) . . ?
C36 C35 C37 109.3(5) . . ?
C77 C76 C75 104.8(4) . . ?
C32 C33 C34 121.8(6) . . ?
C33 C32 C31 121.2(5) . . ?
C73 C72 C71 105.5(5) . . ?
O1 C74 C73 107.1(5) . . ?
C32 C31 C30 120.6(5) . . ?
C74 C73 C72 104.5(5) . . ?
N0AA C79 C80 162.4(9) . . ?
N3 C79 C80 164.4(10) . . ?
N3 C79 N0AA 33.2(7) . . ?
N3 N0AA C79 70.1(15) . . ?
N0AA N3 C79 76.7(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn01 N1 2.106(3) . ?
Sn01 O1 2.489(3) . ?
Sn01 N2 2.110(3) . ?
N1 C1 1.399(4) . ?
N1 C11 1.402(5) . ?
O1 C71 1.437(6) . ?
O1 C74 1.428(6) . ?
N2 C41 1.402(5) . ?
N2 C10 1.398(4) . ?
O2 C75 1.434(6) . ?
O2 C78 1.447(5) . ?
C47 C43 1.502(5) . ?
C47 C52 1.414(6) . ?
C47 C48 1.404(6) . ?
C41 C46 1.397(5) . ?
C41 C42 1.405(5) . ?
C1 C2 1.379(5) . ?
C1 C10 1.440(5) . ?
C2 C3 1.418(5) . ?
C11 C12 1.405(5) . ?
C11 C16 1.400(5) . ?
C45 C46 1.395(5) . ?
C45 C44 1.392(5) . ?
C45 C59 1.510(5) . ?
C8 C9 1.419(5) . ?
C8 C3 1.426(5) . ?
C8 C7 1.419(5) . ?
C43 C42 1.384(5) . ?
C43 C44 1.403(5) . ?
C9 C10 1.384(5) . ?
C52 C51 1.394(5) . ?
C52 C56 1.528(6) . ?
C48 C53 1.504(6) . ?
C48 C49 1.402(5) . ?
C17 C13 1.499(5) . ?
C17 C22 1.411(5) . ?
C17 C18 1.402(5) . ?
C3 C4 1.415(5) . ?
C12 C13 1.390(5) . ?
C13 C14 1.396(5) . ?
C59 C60 1.403(5) . ?
C59 C64 1.405(6) . ?
C50 C51 1.387(7) . ?
C50 C49 1.371(6) . ?
C53 C55 1.539(6) . ?
C53 C54 1.525(6) . ?
C7 C6 1.373(6) . ?
C26 C22 1.525(6) . ?
C26 C27 1.519(7) . ?
C26 C28 1.525(7) . ?
C56 C57 1.518(6) . ?
C56 C58 1.535(7) . ?
C19 C18 1.387(5) . ?
C19 C20 1.381(6) . ?
C22 C21 1.399(5) . ?
C15 C16 1.390(5) . ?
C15 C14 1.397(5) . ?
C15 C29 1.509(5) . ?
C4 C5 1.375(6) . ?
C68 C64 1.525(6) . ?
C68 C69 1.526(7) . ?
C68 C70 1.514(7) . ?
C60 C61 1.406(6) . ?
C60 C65 1.525(6) . ?
C64 C63 1.403(6) . ?
C5 C6 1.398(6) . ?
C18 C23 1.531(5) . ?
C21 C20 1.371(6) . ?
C63 C62 1.367(6) . ?
C23 C24 1.527(6) . ?
C23 C25 1.527(6) . ?
C29 C34 1.405(7) . ?
C29 C30 1.397(7) . ?
C62 C61 1.377(7) . ?
C65 C66 1.509(7) . ?
C65 C67 1.517(8) . ?
C75 C76 1.519(7) . ?
C78 C77 1.527(7) . ?
C34 C38 1.508(7) . ?
C34 C33 1.408(6) . ?
C77 C76 1.509(7) . ?
C38 C39 1.516(8) . ?
C38 C40 1.519(8) . ?
C71 C72 1.497(7) . ?
C30 C35 1.509(8) . ?
C30 C31 1.404(7) . ?
C35 C37 1.541(8) . ?
C35 C36 1.512(8) . ?
C33 C32 1.351(9) . ?
C32 C31 1.368(9) . ?
C72 C73 1.489(9) . ?
C74 C73 1.484(8) . ?
C80 C79 1.419(8) . ?
C79 N0AA 1.188(12) . ?
C79 N3 1.148(12) . ?
N0AA N3 0.669(13) . ?
