# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_shelx_trans
_database_code_depnum_ccdc_archive 'CCDC 2325047'
loop_
_audit_author_name
_audit_author_address
'Hideki Sugimoto'
;Osaka University
Japan
;
_audit_update_record             
;
2024-01-12 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;
_audit_creation_date             2023-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   17.3796(8)
_cell_length_b                   18.5286(10)
_cell_length_c                   22.9413(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.332(7)
_cell_angle_gamma                90
_cell_volume                     7243.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    45190
_cell_measurement_temperature    115
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.965
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      115
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean ?
_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_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_source_target            Mo
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12403
_reflns_number_total             16437
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      1.186
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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) . ?

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) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_trans_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2325051'
loop_
_audit_author_name
_audit_author_address
'Hideki Sugimoto'
;Osaka University
Japan
;
_audit_update_record             
;
2024-01-12 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;
_audit_creation_date             2023-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C38 H46 N2 O Sn'
_chemical_formula_sum            'C38 H46 N2 O Sn'
_chemical_formula_weight         665.51
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Sn -0.62105 1.42237 19.18890 19.10050 4.45850 2.46630 5.83030 0.50310 26.89090
83.95710 4.78210020065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z+1/2
3 -x,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z-1/2
7 x,-y-1/2,z
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      62
_cell_length_a                   9.5302(8)
_cell_length_b                   31.242(2)
_cell_length_c                   11.5295(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3432.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30040
_cell_measurement_temperature    158
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      .033
_exptl_absorpt_coefficient_mu    0.775
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.2876
_exptl_crystal_description       needle
_exptl_crystal_F_000             1381.9637
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30040
_diffrn_reflns_theta_full        27.4826
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.61
_diffrn_ambient_temperature      158
_diffrn_detector                 'Image Plate'
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'R-AXIS RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              40
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3248
_reflns_number_total             4006
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.4947
_refine_diff_density_min         -2.5259
_refine_diff_density_rms         0.2002
_refine_ls_d_res_high            0.7701
_refine_ls_d_res_low             7.8105
_refine_ls_goodness_of_fit_ref   1.0394
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     204
_refine_ls_number_reflns         4006
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.0394
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+16.5660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1371
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C22(0.5) C21(0.25) C23(0.2) C20(0.15) C18(0.6) C19(0.3)
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C7(H7), C5(H5), C2(H2), C3(H3)
3.b Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C16(H16a,H16b,H16c), C13(H13a,H13b,H13c), C12(H12a,H12b,
 H12c), C11(H11a,H11b,H11c), C15(H15a,H15b,H15c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Sn1 Sn 0.70961(4) 0.75 0.38691(4) 0.01824(13) Uani 1.000000 2 S T P
N1 N 0.5392(4) 0.70783(10) 0.3984(3) 0.0173(7) Uani 1.000000 1 . . .
O1 O 0.7150(7) 0.75 0.6075(4) 0.0463(14) Uani 1.000000 2 S T P
C1 C 0.4068(4) 0.72684(11) 0.3977(3) 0.0151(8) Uani 1.000000 1 . . .
C2 C 0.2785(4) 0.70541(12) 0.3891(3) 0.0177(8) Uani 1.000000 1 . . .
C14 C 0.8578(4) 0.58401(12) 0.3753(3) 0.0164(8) Uani 1.000000 1 . . .
C7 C 0.6368(4) 0.58193(12) 0.5034(3) 0.0166(8) Uani 1.000000 1 . . .
C6 C 0.5153(4) 0.60119(12) 0.5476(3) 0.0166(8) Uani 1.000000 1 . . .
C4 C 0.5618(4) 0.66444(12) 0.4301(4) 0.0167(8) Uani 1.000000 1 . . .
C5 C 0.4814(4) 0.64261(12) 0.5119(3) 0.0171(8) Uani 1.000000 1 . . .
C8 C 0.7211(4) 0.60328(12) 0.4228(3) 0.0161(8) Uani 1.000000 1 . . .
C9 C 0.6804(4) 0.64392(12) 0.3853(3) 0.0162(8) Uani 1.000000 1 . . .
C3 C 0.1519(4) 0.72753(12) 0.3827(4) 0.0201(8) Uani 1.000000 1 . . .
C10 C 0.4185(4) 0.57872(13) 0.6354(4) 0.0196(8) Uani 1.000000 1 . . .
C17 C 0.9765(4) 0.61681(13) 0.3878(4) 0.0249(9) Uani 1.000000 1 . . .
C16 C 0.8402(5) 0.57336(13) 0.2452(4) 0.0240(9) Uani 1.000000 1 . . .
C13 C 0.4701(5) 0.53385(13) 0.6698(4) 0.0239(9) Uani 1.000000 1 . . .
C12 C 0.2720(5) 0.57433(16) 0.5804(4) 0.0300(10) Uani 1.000000 1 . . .
C11 C 0.4078(5) 0.60601(14) 0.7466(4) 0.0295(10) Uani 1.000000 1 . . .
C15 C 0.9008(5) 0.54285(13) 0.4388(4) 0.0246(9) Uani 1.000000 1 . . .
C18 C 0.7520(13) 0.7878(4) 0.6690(11) 0.056(3) Uiso 0.600000 1 . . .
C22 C 0.741(2) 0.7746(6) 0.7941(18) 0.085(6) Uiso 0.500000 1 . . .
C20 C 0.631(4) 0.75 0.803(3) 0.058(8) Uiso 0.300000 2 S T P
C19 C 0.671(2) 0.7756(7) 0.798(2) 0.047(5) Uiso 0.300000 1 . . .
C23 C 0.601(3) 0.7638(9) 0.677(3) 0.056(9) Uiso 0.200000 1 . . .
C21 C 0.658(3) 0.7849(9) 0.680(2) 0.052(6) Uiso 0.250000 1 . . .
H9 H 0.7348(4) 0.65801(12) 0.3278(3) 0.0195(9) Uiso 1.000000 1 R . .
H7 H 0.6621(4) 0.55402(12) 0.5285(3) 0.0199(9) Uiso 1.000000 1 R . .
H5 H 0.4013(4) 0.65626(12) 0.5441(3) 0.0206(9) Uiso 1.000000 1 R . .
H2 H 0.2777(4) 0.67501(12) 0.3876(3) 0.0213(9) Uiso 1.000000 1 R . .
H3 H 0.0658(4) 0.71227(12) 0.3783(4) 0.0241(10) Uiso 1.000000 1 R . .
H17a H 0.9552(17) 0.6421(5) 0.341(2) 0.0374(14) Uiso 1.000000 1 GR . .
H17b H 0.985(2) 0.6252(8) 0.4693(6) 0.0374(14) Uiso 1.000000 1 GR . .
H17c H 1.0649(8) 0.6041(4) 0.361(3) 0.0374(14) Uiso 1.000000 1 GR . .
H16a H 0.765(2) 0.5522(7) 0.2357(5) 0.0361(14) Uiso 1.000000 1 GR . .
H16b H 0.816(3) 0.5995(2) 0.2026(6) 0.0361(14) Uiso 1.000000 1 GR . .
H16c H 0.9284(11) 0.5617(9) 0.2149(8) 0.0361(14) Uiso 1.000000 1 GR . .
H13a H 0.473(3) 0.5155(3) 0.6008(6) 0.0359(13) Uiso 1.000000 1 GR . .
H13b H 0.5642(15) 0.53596(18) 0.703(3) 0.0359(13) Uiso 1.000000 1 GR . .
H13c H 0.4057(19) 0.5215(4) 0.727(2) 0.0359(13) Uiso 1.000000 1 GR . .
H12a H 0.2349(16) 0.60283(17) 0.562(3) 0.0450(16) Uiso 1.000000 1 GR . .
H12b H 0.2790(7) 0.5575(10) 0.5089(16) 0.0450(16) Uiso 1.000000 1 GR . .
H12c H 0.2090(11) 0.5598(10) 0.6349(13) 0.0450(16) Uiso 1.000000 1 GR . .
H11a H 0.5009(8) 0.6087(9) 0.7819(16) 0.0443(15) Uiso 1.000000 1 GR . .
H11b H 0.372(3) 0.6345(4) 0.7269(6) 0.0443(15) Uiso 1.000000 1 GR . .
H11c H 0.344(3) 0.5921(6) 0.8015(12) 0.0443(15) Uiso 1.000000 1 GR . .
H15a H 0.910(3) 0.5487(3) 0.5220(5) 0.0368(14) Uiso 1.000000 1 GR . .
H15b H 0.8291(17) 0.5208(4) 0.427(2) 0.0368(14) Uiso 1.000000 1 GR . .
H15c H 0.9910(17) 0.5328(6) 0.408(2) 0.0368(14) Uiso 1.000000 1 GR . .


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
Sn1 N1 2.096(3) . ?
Sn1 N1 2.096(3) 7_575 ?
Sn1 O1 2.544(5) . ?
N1 C1 1.394(5) . ?
N1 C4 1.420(5) . ?
O1 C18 1.422(12) 7_575 ?
O1 C18 1.422(12) . ?
O1 C23 1.42(3) . ?
O1 C23 1.42(3) 7_575 ?
O1 C21 1.48(3) 7_575 ?
O1 C21 1.48(3) . ?
C1 C1 1.447(7) 7_575 ?
C1 C2 1.398(5) . ?
C2 C3 1.393(6) . ?
C2 H2 0.9500 . ?
C14 C8 1.536(5) . ?
C14 C17 1.533(6) . ?
C14 C16 1.545(6) . ?
C14 C15 1.535(5) . ?
C7 C6 1.400(6) . ?
C7 C8 1.398(6) . ?
C7 H7 0.9500 . ?
C6 C5 1.396(5) . ?
C6 C10 1.539(5) . ?
C4 C5 1.393(6) . ?
C4 C9 1.399(5) . ?
C5 H5 0.9500 . ?
C8 C9 1.396(5) . ?
C9 H9 0.9500 . ?
C3 C3 1.404(7) 7_575 ?
C3 H3 0.9500 . ?
C10 C13 1.537(5) . ?
C10 C12 1.540(6) . ?
C10 C11 1.543(6) . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C18 C22 1.50(2) . ?
C18 C19 1.72(3) . ?
C18 C23 1.62(3) . ?
C18 C21 0.91(3) . ?
C22 C22 1.54(4) 7_575 ?
C22 C20 1.30(3) 7_575 ?
C22 C19 1.71(2) 7_575 ?
C22 C19 0.66(3) . ?
C22 C23 1.93(4) . ?
C22 C21 1.57(3) . ?
C20 C19 0.89(2) 7_575 ?
C20 C19 0.89(2) . ?
C20 C23 1.54(4) 7_575 ?
C20 C23 1.54(4) . ?
C20 C21 1.81(4) . ?
C20 C21 1.81(4) 7_575 ?
C19 C19 1.60(4) 7_575 ?
C19 C23 1.59(4) . ?
C19 C23 1.98(4) 7_575 ?
C19 C21 1.40(3) . ?
C23 C23 0.86(6) 7_575 ?
C23 C21 1.62(4) 7_575 ?
C23 C21 0.85(3) . ?

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 Sn1 N1 77.92(18) 7_575 . ?
O1 Sn1 N1 87.28(15) . . ?
O1 Sn1 N1 87.28(15) . 7_575 ?
C1 N1 Sn1 115.7(2) . . ?
C4 N1 Sn1 119.9(3) . . ?
C4 N1 C1 123.0(3) . . ?
C18 O1 Sn1 120.3(5) 7_575 . ?
C18 O1 Sn1 120.3(5) . . ?
C18 O1 C18 112.3(10) . 7_575 ?
C23 O1 Sn1 123.4(14) . . ?
C23 O1 Sn1 123.4(14) 7_575 . ?
C23 O1 C18 99.2(14) 7_575 . ?
C23 O1 C18 99.2(14) . 7_575 ?
C23 O1 C18 69.8(13) . . ?
C23 O1 C18 69.8(13) 7_575 7_575 ?
C23 O1 C23 35(2) . 7_575 ?
C21 O1 Sn1 123.9(11) 7_575 . ?
C21 O1 Sn1 123.9(11) . . ?
C21 O1 C18 115.0(12) 7_575 . ?
C21 O1 C18 115.0(12) . 7_575 ?
C21 O1 C18 36.4(11) . . ?
C21 O1 C18 36.4(11) 7_575 7_575 ?
C21 O1 C23 34.3(14) 7_575 7_575 ?
C21 O1 C23 67.9(18) . 7_575 ?
C21 O1 C23 34.3(14) . . ?
C21 O1 C23 67.9(18) 7_575 . ?
C21 O1 C21 95(2) . 7_575 ?
C1 C1 N1 115.2(2) 7_575 . ?
C2 C1 N1 126.0(3) . . ?
C3 C2 C1 121.6(3) . . ?
H2 C2 C1 119.2(2) . . ?
H2 C2 C3 119.2(2) . . ?
C17 C14 C8 109.3(3) . . ?
C16 C14 C8 109.8(3) . . ?
C16 C14 C17 108.3(3) . . ?
C15 C14 C8 112.6(3) . . ?
C15 C14 C17 108.5(3) . . ?
C15 C14 C16 108.2(3) . . ?
C8 C7 C6 120.8(4) . . ?
H7 C7 C6 119.6(2) . . ?
H7 C7 C8 119.6(2) . . ?
C5 C6 C7 118.8(4) . . ?
C10 C6 C7 122.6(3) . . ?
C10 C6 C5 118.6(4) . . ?
C5 C4 N1 124.0(4) . . ?
C9 C4 N1 117.7(4) . . ?
C9 C4 C5 118.0(4) . . ?
C4 C5 C6 121.8(4) . . ?
H5 C5 C6 119.1(2) . . ?
H5 C5 C4 119.1(2) . . ?
C7 C8 C14 122.5(3) . . ?
C9 C8 C14 118.8(3) . . ?
C9 C8 C7 118.7(4) . . ?
C8 C9 C4 121.8(4) . . ?
H9 C9 C4 119.1(2) . . ?
H9 C9 C8 119.1(2) . . ?
C3 C3 C2 119.8(2) 7_575 . ?
H3 C3 C2 120.1(2) . . ?
C13 C10 C6 113.2(3) . . ?
C12 C10 C6 108.2(3) . . ?
C12 C10 C13 108.3(3) . . ?
C11 C10 C6 109.5(3) . . ?
C11 C10 C13 108.1(3) . . ?
C11 C10 C12 109.3(4) . . ?
H17a C17 C14 109.5 . . ?
H17b C17 C14 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C14 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H16a C16 C14 109.5 . . ?
H16b C16 C14 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C14 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H13a C13 C10 109.5 . . ?
H13b C13 C10 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C10 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H12a C12 C10 109.5 . . ?
H12b C12 C10 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C10 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H11a C11 C10 109.5 . . ?
H11b C11 C10 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C10 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H15a C15 C14 109.5 . . ?
H15b C15 C14 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C14 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
C22 C18 O1 103.6(11) . 7_575 ?
C19 C18 O1 97.9(10) . 7_575 ?
C19 C18 C22 22.6(10) . . ?
C23 C18 O1 54.9(12) . 7_575 ?
C23 C18 C22 76.0(15) . . ?
C23 C18 C19 56.8(15) . . ?
C21 C18 O1 75(2) . 7_575 ?
C21 C18 C22 77(2) . . ?
C21 C18 C19 54(2) . . ?
C21 C18 C23 22(2) . . ?
C22 C22 C18 105.9(9) 7_575 . ?
C20 C22 C18 107(2) 7_575 . ?
C19 C22 C18 97(3) . . ?
C19 C22 C18 107.7(17) 7_575 . ?
C19 C22 C20 30.9(13) 7_575 7_575 ?
C19 C22 C20 39(3) . 7_575 ?
C23 C22 C18 54.8(13) . . ?
C23 C22 C20 53.0(18) . 7_575 ?
C23 C22 C19 51(3) . . ?
C23 C22 C19 65.7(14) . 7_575 ?
C21 C22 C18 34.3(11) . . ?
C21 C22 C20 78(2) . 7_575 ?
C21 C22 C19 63(3) . . ?
C21 C22 C19 90.9(17) . 7_575 ?
C21 C22 C23 25.8(13) . . ?
C22 C20 C22 72(2) . 7_575 ?
C19 C20 C22 100(4) 7_575 . ?
C19 C20 C22 28(2) . . ?
C19 C20 C22 100(4) . 7_575 ?
C19 C20 C22 28(2) 7_575 7_575 ?
C19 C20 C19 128(5) . 7_575 ?
C23 C20 C22 85(2) . . ?
C23 C20 C22 85(2) 7_575 7_575 ?
C23 C20 C22 104(3) . 7_575 ?
C23 C20 C22 104(3) 7_575 . ?
C23 C20 C19 76(3) 7_575 7_575 ?
C23 C20 C19 105(3) . 7_575 ?
C23 C20 C19 105(3) 7_575 . ?
C23 C20 C19 76(3) . . ?
C23 C20 C23 32(2) . 7_575 ?
C21 C20 C22 100(2) . 7_575 ?
C21 C20 C22 57.7(16) 7_575 7_575 ?
C21 C20 C22 100(2) 7_575 . ?
C21 C20 C22 57.7(16) . . ?
C21 C20 C19 49(2) 7_575 7_575 ?
C21 C20 C19 115(4) . 7_575 ?
C21 C20 C19 49(2) . . ?
C21 C20 C19 115(4) 7_575 . ?
C21 C20 C23 56.9(18) 7_575 . ?
C21 C20 C23 28.1(14) . . ?
C21 C20 C23 28.1(14) 7_575 7_575 ?
C21 C20 C23 56.9(18) . 7_575 ?
C21 C20 C21 74(2) . 7_575 ?
C22 C19 C18 60(3) . . ?
C22 C19 C18 90.4(14) 7_575 . ?
C20 C19 C18 117(3) 7_575 . ?
C20 C19 C22 49(3) 7_575 7_575 ?
C20 C19 C22 113(5) 7_575 . ?
C19 C19 C18 102.8(8) 7_575 . ?
C19 C19 C22 22.9(8) 7_575 7_575 ?
C19 C19 C22 87(3) 7_575 . ?
C19 C19 C20 26(3) 7_575 7_575 ?
C23 C19 C18 58.6(15) . . ?
C23 C19 C18 71.2(13) 7_575 . ?
C23 C19 C22 85.7(18) . 7_575 ?
C23 C19 C22 105(3) 7_575 . ?
C23 C19 C22 62.5(14) 7_575 7_575 ?
C23 C19 C22 110(4) . . ?
C23 C19 C20 71(3) . 7_575 ?
C23 C19 C20 49(3) 7_575 7_575 ?
C21 C19 C18 31.8(13) . . ?
C21 C19 C22 102(2) . 7_575 ?
C21 C19 C22 92(4) . . ?
C21 C19 C20 102(3) . 7_575 ?
C21 C19 C23 53.9(17) . 7_575 ?
C21 C19 C23 32.4(15) . . ?
C18 C23 O1 55.3(12) . 7_575 ?
C22 C23 O1 85.5(17) . 7_575 ?
C22 C23 C18 49.2(12) . . ?
C20 C23 O1 108(2) 7_575 7_575 ?
C20 C23 C18 91(2) 7_575 . ?
C20 C23 C22 42.4(15) 7_575 . ?
C19 C23 O1 87.2(16) 7_575 7_575 ?
C19 C23 O1 104(2) . 7_575 ?
C19 C23 C18 64.6(16) . . ?
C19 C23 C18 91.6(17) 7_575 . ?
C19 C23 C22 51.8(11) 7_575 . ?
C19 C23 C22 18.9(11) . . ?
C19 C23 C20 25.7(11) 7_575 7_575 ?
C19 C23 C20 33.0(12) . 7_575 ?
C23 C23 O1 72.3(12) 7_575 7_575 ?
C23 C23 C18 117.5(11) 7_575 . ?
C23 C23 C22 100.1(10) 7_575 . ?
C23 C23 C20 73.8(11) 7_575 7_575 ?
C23 C23 C19 103.4(13) 7_575 . ?
C23 C23 C19 51.5(11) 7_575 7_575 ?
C21 C23 O1 77(3) . 7_575 ?
C21 C23 O1 57.8(16) 7_575 7_575 ?
C21 C23 C18 24(2) . . ?
C21 C23 C18 98(2) 7_575 . ?
C21 C23 C22 85.4(19) 7_575 . ?
C21 C23 C22 53(3) . . ?
C21 C23 C20 94(4) . 7_575 ?
C21 C23 C20 69.9(18) 7_575 7_575 ?
C21 C23 C19 44.4(14) 7_575 7_575 ?
C21 C23 C19 61(3) . . ?
C21 C23 C19 104(3) . 7_575 ?
C21 C23 C19 93(2) 7_575 . ?
C18 C21 O1 68.5(19) . 7_575 ?
C22 C21 O1 98.0(17) . 7_575 ?
C22 C21 C18 69(2) . . ?
C20 C21 O1 92.9(15) 7_575 7_575 ?
C20 C21 C18 108(3) 7_575 . ?
C20 C21 C22 44.7(15) 7_575 . ?
C19 C21 O1 111(2) . 7_575 ?
C19 C21 C18 94(3) . . ?
C19 C21 C22 25.1(12) . . ?
C19 C21 C20 28.7(13) . 7_575 ?
C23 C21 O1 69(3) . 7_575 ?
C23 C21 O1 54.2(17) 7_575 7_575 ?
C23 C21 C18 115(3) 7_575 . ?
C23 C21 C18 134(4) . . ?
C23 C21 C22 101(3) . . ?
C23 C21 C22 90(2) 7_575 . ?
C23 C21 C20 53.2(17) 7_575 7_575 ?
C23 C21 C20 58(3) . 7_575 ?
C23 C21 C19 82(2) 7_575 . ?
C23 C21 C19 86(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_trans_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2325050'
loop_
_audit_author_name
_audit_author_address
'Hideki Sugimoto'
;Osaka University
Japan
;
_audit_update_record             
;
2024-01-12 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;
_audit_creation_date             2022-12-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H90 N2 O3 Sn, C2 H3 N, C1.43 N0.99'
_chemical_formula_sum            'C75.42 H93 N3.98 O3 Sn'
_chemical_formula_weight         1222.01
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   16.8998(13)
_cell_length_b                   18.8654(16)
_cell_length_c                   22.6765(19)
_cell_angle_alpha                90
_cell_angle_beta                 109.078(8)
_cell_angle_gamma                90
_cell_volume                     6832.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26748
_cell_measurement_temperature    115
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      1.90
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.920
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR(Rigaku,1995)
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2590
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1678
_diffrn_reflns_av_unetI/netI     0.1523
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54012
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.118
_diffrn_ambient_temperature      115
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6856
_reflns_number_total             12475
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.852
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         12475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      0.933
_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)+(0.0652P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1457
_refine_special_details          ?
_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: C1(0.75)
3.a Ternary CH refined with riding coordinates:
 C00V(H00V), C00X(H00X), C013(H013), C017(H017), C01D(H01E), C01H(H01J),
 C01M(H01R), C01R(H01)
3.b Secondary CH2 refined with riding coordinates:
 C01U(H2AA,HF), C01V(H3AA,HG), C021(H02D,H02E), C025(H02O,H02P)
3.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00D(H00D), C00E(H00E), C00G(H00G), C00I(H00I), C00K(H00K),
 C00O(H00O), C00R(H00R), C00Y(H00Y), C010(H010), C011(H011), C012(H012),
 C014(H014), C019(H019), C01B(H01D), C01F(H01I), C01I(H01K), C01P(H01Y),
 C01Z(H6AA), C026(H026)
3.d Idealised Me refined as rotating group:
 C01A(H01A,H01B,H01C), C01E(H01F,H01G,H01H), C01J(H01L,H01M,H01N), C01L(H01O,
 H01P,H01Q), C01N(H01S,H01T,H01U), C01O(H01V,H01W,H01X), C01Q(H01Z,H,HA),
 C01S(H0AA,HB,HC), C01T(H1AA,HD,HE), C01W(H4AA,HH,HI), C01X(H5AA,HJ,HK),
 C01Y(H7AA,HL,HM), C020(H02A,H02B,H02C), C022(H02F,H02G,H02H), C023(H02I,H02J,
 H02K), C024(H02L,H02M,H02N), C027(H02Q,H02R,H02S), C028(H02T,H02U,H02V),
 C029(H02W,H02X,H02Y)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.71137(2) 0.62627(2) 0.60365(2) 0.02719(12) Uani 1 1 d . . . . .
N002 N 0.6548(2) 0.6475(2) 0.50894(18) 0.0240(10) Uani 1 1 d . . . . .
O003 O 0.5768(2) 0.5270(2) 0.30605(17) 0.0453(11) Uani 1 1 d . . . . .
O004 O 0.6615(2) 0.4157(2) 0.35796(17) 0.0409(10) Uani 1 1 d . . . . .
N005 N 0.7425(2) 0.5344(2) 0.56320(18) 0.0219(10) Uani 1 1 d . . . . .
O006 O 0.8317(2) 0.6928(2) 0.59248(18) 0.0439(11) Uani 1 1 d . . . . .
C007 C 0.6261(3) 0.7156(3) 0.4870(2) 0.0213(12) Uani 1 1 d . . . . .
C008 C 0.6618(3) 0.5920(3) 0.4688(2) 0.0208(12) Uani 1 1 d . . . . .
C009 C 0.6495(3) 0.7516(3) 0.4411(2) 0.0217(12) Uani 1 1 d . . . . .
H009 H 0.683712 0.728034 0.421310 0.026 Uiso 1 1 calc R . . . .
C00A C 0.9351(3) 0.4223(3) 0.6136(2) 0.0239(12) Uani 1 1 d . . . . .
C00B C 0.8070(3) 0.4892(3) 0.5979(2) 0.0201(11) Uani 1 1 d . . . . .
C00C C 0.7071(3) 0.5320(3) 0.4978(2) 0.0218(12) Uani 1 1 d . . . . .
C00D C 0.8706(3) 0.4631(3) 0.5760(2) 0.0223(12) Uani 1 1 d . . . . .
H00D H 0.868850 0.473740 0.534623 0.027 Uiso 1 1 calc R . . . .
C00E C 0.5758(3) 0.7515(3) 0.5153(2) 0.0252(12) Uani 1 1 d . . . . .
H00E H 0.559296 0.728108 0.546453 0.030 Uiso 1 1 calc R . . . .
C00F C 0.5497(3) 0.8198(3) 0.4992(2) 0.0251(12) Uani 1 1 d . . . . .
C00G C 0.9396(3) 0.4070(3) 0.6752(2) 0.0222(12) Uani 1 1 d . . . . .
H00G H 0.983930 0.378583 0.700961 0.027 Uiso 1 1 calc R . . . .
C00H C 0.5930(3) 0.8601(3) 0.3134(2) 0.0260(13) Uani 1 1 d . . . . .
C00I C 1.1384(3) 0.4139(3) 0.5773(2) 0.0297(13) Uani 1 1 d . . . . .
H00I H 1.188326 0.440765 0.584944 0.036 Uiso 1 1 calc R . . . .
C00J C 1.0034(3) 0.3962(3) 0.5892(2) 0.0227(12) Uani 1 1 d . . . . .
C00K C 0.6192(3) 0.5914(3) 0.4048(2) 0.0262(12) Uani 1 1 d . . . . .
H00K H 0.589059 0.632317 0.385272 0.031 Uiso 1 1 calc R . . . .
C00L C 0.6478(3) 0.8597(3) 0.3754(2) 0.0220(12) Uani 1 1 d . . . . .
C00M C 1.0775(3) 0.4371(3) 0.6019(2) 0.0232(12) Uani 1 1 d . . . . .
C00N C 0.6241(3) 0.8203(3) 0.4241(2) 0.0213(12) Uani 1 1 d . . . . .
C00O C 1.0555(3) 0.3132(3) 0.5305(2) 0.0311(13) Uani 1 1 d . . . . .
H00O H 1.048621 0.271320 0.506138 0.037 Uiso 1 1 calc R . . . .
C00P C 0.8788(3) 0.4336(3) 0.6982(2) 0.0222(12) Uani 1 1 d . . . . .
C00Q C 0.7235(3) 0.8981(3) 0.3917(2) 0.0257(13) Uani 1 1 d . . . . .
C00R C 0.8129(3) 0.4732(3) 0.6596(2) 0.0232(12) Uani 1 1 d . . . . .
H00R H 0.770623 0.489851 0.675291 0.028 Uiso 1 1 calc R . . . .
C00S C 0.9924(3) 0.3342(3) 0.5544(2) 0.0250(12) Uani 1 1 d . . . . .
C00T C 0.8430(3) 0.3712(3) 0.7851(2) 0.0283(12) Uani 1 1 d . . . . .
C00U C 0.4961(3) 0.8572(3) 0.5319(2) 0.0285(14) Uani 1 1 d . . . . .
C00V C 0.5128(3) 0.8180(3) 0.2936(2) 0.0316(14) Uani 1 1 d . . . . .
H00V H 0.518192 0.780753 0.326082 0.038 Uiso 1 1 calc R . . . .
C00W C 0.8883(3) 0.4242(3) 0.7662(2) 0.0223(12) Uani 1 1 d . . . . .
C00X C 0.9159(3) 0.2875(3) 0.5440(2) 0.0286(13) Uani 1 1 d . . . . .
H00X H 0.868435 0.318448 0.545139 0.034 Uiso 1 1 calc R . . . .
C00Y C 0.9532(3) 0.4601(3) 0.8734(2) 0.0301(13) Uani 1 1 d . . . . .
H00Y H 0.991691 0.489044 0.903732 0.036 Uiso 1 1 calc R . . . .
C00Z C 0.6202(3) 0.5327(3) 0.3697(2) 0.0293(13) Uani 1 1 d . . . . .
C010 C 0.6126(3) 0.9034(3) 0.2703(3) 0.0350(14) Uani 1 1 d . . . . .
H010 H 0.574619 0.906210 0.228886 0.042 Uiso 1 1 calc R . . . .
C011 C 0.5740(3) 0.8546(3) 0.4536(2) 0.0239(12) Uani 1 1 d . . . . .
H011 H 0.556246 0.901992 0.442509 0.029 Uiso 1 1 calc R . . . .
C012 C 0.7068(3) 0.4724(3) 0.4612(2) 0.0256(12) Uani 1 1 d . . . . .
H012 H 0.736585 0.431239 0.480384 0.031 Uiso 1 1 calc R . . . .
C013 C 1.0905(3) 0.5048(3) 0.6389(2) 0.0287(13) Uani 1 1 d . . . . .
H013 H 1.041805 0.510848 0.654330 0.034 Uiso 1 1 calc R . . . .
C014 C 1.1282(3) 0.3532(3) 0.5423(3) 0.0339(15) Uani 1 1 d . . . . .
H014 H 1.170762 0.338537 0.526008 0.041 Uiso 1 1 calc R . . . .
C015 C 0.6635(3) 0.4719(3) 0.3970(2) 0.0272(13) Uani 1 1 d . . . . .
C016 C 0.5340(3) 0.9008(3) 0.5826(3) 0.0380(15) Uani 1 1 d . . . . .
C017 C 0.7836(3) 0.3220(3) 0.7394(3) 0.0351(14) Uani 1 1 d . . . . .
H017 H 0.792095 0.327983 0.698080 0.042 Uiso 1 1 calc R . . . .
C018 C 0.9435(3) 0.4691(3) 0.8103(2) 0.0271(13) Uani 1 1 d . . . . .
C019 C 0.7411(3) 0.9397(3) 0.3458(2) 0.0310(13) Uani 1 1 d . . . . .
H019 H 0.791667 0.966172 0.356250 0.037 Uiso 1 1 calc R . . . .
C01A C 0.4379(3) 0.8641(3) 0.2919(3) 0.0412(15) Uani 1 1 d . . . . .
H01A H 0.445445 0.882557 0.333756 0.062 Uiso 1 1 calc GR . . . .
H01B H 0.386596 0.835633 0.277726 0.062 Uiso 1 1 calc GR . . . .
H01C H 0.433461 0.903719 0.263019 0.062 Uiso 1 1 calc GR . . . .
C01B C 0.9078(3) 0.4099(3) 0.8920(2) 0.0330(14) Uani 1 1 d . . . . .
H01D H 0.913879 0.405083 0.934942 0.040 Uiso 1 1 calc R . . . .
C01C C 0.8345(4) 0.7775(3) 0.7859(3) 0.0424(16) Uani 1 1 d . . . . .
C01D C 0.9886(3) 0.5300(3) 0.7904(2) 0.0333(14) Uani 1 1 d . . . . .
H01E H 0.986788 0.520644 0.746603 0.040 Uiso 1 1 calc R . . . .
C01E C 0.4976(4) 0.7797(3) 0.2317(3) 0.0441(16) Uani 1 1 d . . . . .
H01F H 0.490095 0.814616 0.198276 0.066 Uiso 1 1 calc GR . . . .
H01G H 0.447230 0.750337 0.222609 0.066 Uiso 1 1 calc GR . . . .
H01H H 0.545875 0.749499 0.234274 0.066 Uiso 1 1 calc GR . . . .
C01F C 0.8532(3) 0.3663(3) 0.8486(2) 0.0333(14) Uani 1 1 d . . . . .
H01I H 0.821795 0.332031 0.862298 0.040 Uiso 1 1 calc R . . . .
N01G N 0.8849(3) 0.7922(3) 0.7655(3) 0.0663(18) Uani 1 1 d . . . . .
C01H C 0.7859(3) 0.8966(3) 0.4572(2) 0.0321(14) Uani 1 1 d . . . . .
H01J H 0.771488 0.854985 0.479010 0.039 Uiso 1 1 calc R . . . .
C01I C 0.6857(3) 0.9423(3) 0.2862(2) 0.0339(14) Uani 1 1 d . . . . .
H01K H 0.697727 0.970938 0.255662 0.041 Uiso 1 1 calc R . . . .
C01J C 0.8890(3) 0.2485(3) 0.4822(3) 0.0383(15) Uani 1 1 d . . . . .
H01L H 0.884140 0.282145 0.448301 0.057 Uiso 1 1 calc GR . . . .
H01M H 0.834655 0.225770 0.475821 0.057 Uiso 1 1 calc GR . . . .
H01N H 0.930705 0.212263 0.482555 0.057 Uiso 1 1 calc GR . . . .
C01K C 0.4082(3) 0.8469(3) 0.5096(3) 0.0409(16) Uani 1 1 d . . . . .
C01L C 0.8763(3) 0.8867(3) 0.4586(3) 0.0436(16) Uani 1 1 d . . . . .
H01O H 0.880959 0.842393 0.437388 0.065 Uiso 1 1 calc GR . . . .
H01P H 0.913476 0.884727 0.502015 0.065 Uiso 1 1 calc GR . . . .
H01Q H 0.892536 0.926583 0.437329 0.065 Uiso 1 1 calc GR . . . .
C01M C 0.6283(4) 0.9096(4) 0.6083(3) 0.0459(17) Uani 1 1 d . . . . .
H01R H 0.652410 0.886076 0.578493 0.055 Uiso 1 1 calc R . . . .
C01N C 0.6939(4) 0.3509(3) 0.3839(3) 0.0497(18) Uani 1 1 d . . . . .
H01S H 0.688646 0.316411 0.350565 0.075 Uiso 1 1 calc GR . . . .
H01T H 0.662848 0.334031 0.410880 0.075 Uiso 1 1 calc GR . . . .
H01U H 0.753116 0.356630 0.408684 0.075 Uiso 1 1 calc GR . . . .
C01O C 0.9326(4) 0.2338(3) 0.5975(3) 0.0480(17) Uani 1 1 d . . . . .
H01V H 0.980142 0.203622 0.598104 0.072 Uiso 1 1 calc GR . . . .
H01W H 0.882827 0.204268 0.591201 0.072 Uiso 1 1 calc GR . . . .
H01X H 0.945616 0.259092 0.637228 0.072 Uiso 1 1 calc GR . . . .
C01P C 0.4851(4) 0.9358(4) 0.6120(3) 0.0512(18) Uani 1 1 d . . . . .
H01Y H 0.510385 0.966876 0.645920 0.061 Uiso 1 1 calc R . . . .
C01Q C 0.9407(4) 0.5996(3) 0.7904(3) 0.0487(17) Uani 1 1 d . . . . .
H01Z H 0.883449 0.595410 0.761348 0.073 Uiso 1 1 calc GR . . . .
H H 0.969243 0.638853 0.777463 0.073 Uiso 1 1 calc GR . . . .
HA H 0.938984 0.608798 0.832551 0.073 Uiso 1 1 calc GR . . . .
C01R C 0.3660(4) 0.7993(4) 0.4550(3) 0.0471(17) Uani 1 1 d . . . . .
H01 H 0.407877 0.788212 0.433781 0.057 Uiso 1 1 calc R . . . .
C01S C 1.1708(4) 0.5017(4) 0.6964(3) 0.0520(18) Uani 1 1 d . . . . .
H0AA H 1.166940 0.461977 0.723151 0.078 Uiso 1 1 calc GR . . . .
HB H 1.176740 0.546128 0.719909 0.078 Uiso 1 1 calc GR . . . .
HC H 1.219505 0.495190 0.682604 0.078 Uiso 1 1 calc GR . . . .
C01T C 0.7995(4) 0.2448(4) 0.7583(3) 0.0537(18) Uani 1 1 d . . . . .
H1AA H 0.855185 0.231076 0.757737 0.081 Uiso 1 1 calc GR . . . .
HD H 0.757017 0.215140 0.728916 0.081 Uiso 1 1 calc GR . . . .
HE H 0.796650 0.238402 0.800431 0.081 Uiso 1 1 calc GR . . . .
C01U C 0.9679(4) 0.7303(5) 0.6522(3) 0.071(2) Uani 1 1 d . . . . .
H2AA H 0.980868 0.732473 0.697998 0.085 Uiso 1 1 calc R . . . .
HF H 1.021074 0.728564 0.642780 0.085 Uiso 1 1 calc R . . . .
C01V C 0.8300(4) 0.7675(4) 0.6052(3) 0.060(2) Uani 1 1 d . . . . .
H3AA H 0.808262 0.775558 0.640282 0.072 Uiso 1 1 calc R . . . .
HG H 0.793577 0.792830 0.568024 0.072 Uiso 1 1 calc R . . . .
C01W C 0.7795(4) 0.9617(4) 0.4937(3) 0.066(2) Uani 1 1 d . . . . .
H4AA H 0.792338 1.003784 0.473154 0.098 Uiso 1 1 calc GR . . . .
HH H 0.819451 0.958093 0.536069 0.098 Uiso 1 1 calc GR . . . .
HI H 0.722562 0.965575 0.495588 0.098 Uiso 1 1 calc GR . . . .
C01X C 0.6642(4) 0.8724(5) 0.6711(3) 0.074(2) Uani 1 1 d . . . . .
H5AA H 0.644035 0.895942 0.701944 0.110 Uiso 1 1 calc GR . . . .
HJ H 0.725511 0.874635 0.684735 0.110 Uiso 1 1 calc GR . . . .
HK H 0.646272 0.822743 0.666859 0.110 Uiso 1 1 calc GR . . . .
C01Y C 0.7679(4) 0.7592(4) 0.8102(3) 0.068(2) Uani 1 1 d . . . . .
H7AA H 0.733866 0.721123 0.784942 0.102 Uiso 1 1 calc GR . . . .
HL H 0.732657 0.800938 0.808537 0.102 Uiso 1 1 calc GR . . . .
HM H 0.792058 0.743306 0.853524 0.102 Uiso 1 1 calc GR . . . .
C01Z C 0.3623(4) 0.8821(4) 0.5424(3) 0.0546(19) Uani 1 1 d . . . . .
H6AA H 0.303424 0.875509 0.529617 0.066 Uiso 1 1 calc R . . . .
C020 C 1.0921(4) 0.5683(3) 0.5978(3) 0.0521(18) Uani 1 1 d . . . . .
H02A H 1.139979 0.564103 0.582592 0.078 Uiso 1 1 calc GR . . . .
H02B H 1.097360 0.612034 0.622103 0.078 Uiso 1 1 calc GR . . . .
H02C H 1.040150 0.569661 0.562188 0.078 Uiso 1 1 calc GR . . . .
C021 C 0.9139(4) 0.6658(4) 0.6252(3) 0.066(2) Uani 1 1 d . . . . .
H02D H 0.936521 0.639894 0.596218 0.079 Uiso 1 1 calc R . . . .
H02E H 0.912149 0.633187 0.658899 0.079 Uiso 1 1 calc R . . . .
C022 C 0.5155(4) 0.5792(4) 0.2801(3) 0.069(2) Uani 1 1 d . . . . .
H02F H 0.480512 0.564336 0.238267 0.104 Uiso 1 1 calc GR . . . .
H02G H 0.543005 0.624189 0.277233 0.104 Uiso 1 1 calc GR . . . .
H02H H 0.480506 0.585255 0.306659 0.104 Uiso 1 1 calc GR . . . .
C023 C 1.0797(4) 0.5374(4) 0.8304(3) 0.059(2) Uani 1 1 d . . . . .
H02I H 1.083149 0.548657 0.873320 0.089 Uiso 1 1 calc GR . . . .
H02J H 1.105643 0.575521 0.813761 0.089 Uiso 1 1 calc GR . . . .
H02K H 1.109051 0.492735 0.829798 0.089 Uiso 1 1 calc GR . . . .
C024 C 0.6923(4) 0.3399(4) 0.7310(3) 0.064(2) Uani 1 1 d . . . . .
H02L H 0.683037 0.337013 0.771408 0.095 Uiso 1 1 calc GR . . . .
H02M H 0.655394 0.306167 0.701883 0.095 Uiso 1 1 calc GR . . . .
H02N H 0.679833 0.388065 0.714312 0.095 Uiso 1 1 calc GR . . . .
C025 C 0.9170(5) 0.7927(5) 0.6216(3) 0.078(3) Uani 1 1 d . . . . .
H02O H 0.927047 0.833520 0.650578 0.094 Uiso 1 1 calc R . . . .
H02P H 0.930240 0.806939 0.583839 0.094 Uiso 1 1 calc R . . . .
C026 C 0.3990(4) 0.9254(4) 0.5917(3) 0.061(2) Uani 1 1 d . . . . .
H026 H 0.365600 0.948565 0.612425 0.073 Uiso 1 1 calc R . . . .
C027 C 0.6546(4) 0.9862(4) 0.6132(4) 0.077(2) Uani 1 1 d . . . . .
H02Q H 0.626583 1.010214 0.573496 0.115 Uiso 1 1 calc GR . . . .
H02R H 0.715363 0.989182 0.622769 0.115 Uiso 1 1 calc GR . . . .
H02S H 0.638820 1.009184 0.646516 0.115 Uiso 1 1 calc GR . . . .
C028 C 0.3402(4) 0.7305(4) 0.4763(4) 0.082(3) Uani 1 1 d . . . . .
H02T H 0.389615 0.706386 0.504256 0.123 Uiso 1 1 calc GR . . . .
H02U H 0.313614 0.700375 0.440025 0.123 Uiso 1 1 calc GR . . . .
H02V H 0.300365 0.739739 0.498612 0.123 Uiso 1 1 calc GR . . . .
C029 C 0.2904(4) 0.8340(5) 0.4068(3) 0.071(2) Uani 1 1 d . . . . .
H02W H 0.251574 0.851363 0.427479 0.106 Uiso 1 1 calc GR . . . .
H02X H 0.261920 0.799034 0.374935 0.106 Uiso 1 1 calc GR . . . .
H02Y H 0.309362 0.873749 0.386994 0.106 Uiso 1 1 calc GR . . . .
N1 N 0.5579(5) 0.5487(7) 0.5941(4) 0.130(5) Uiso 0.99(3) 1 d . . . . .
C2 C 0.5629(8) 0.4874(10) 0.5815(6) 0.085(7) Uiso 0.68(3) 1 d . . . . .
C1 C 0.5621(7) 0.4266(8) 0.5529(6) 0.101(4) Uiso 0.75 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N002 2.084(4) . ?
Sn01 N005 2.107(4) . ?
Sn01 O006 2.472(4) . ?
N002 C007 1.406(6) . ?
N002 C008 1.416(6) . ?
O003 C00Z 1.393(6) . ?
O003 C022 1.411(7) . ?
O004 C015 1.375(6) . ?
O004 C01N 1.389(7) . ?
N005 C00B 1.405(6) . ?
N005 C00C 1.408(6) . ?
O006 C01V 1.440(8) . ?
O006 C021 1.437(7) . ?
C007 C009 1.403(6) . ?
C007 C00E 1.395(6) . ?
C008 C00C 1.405(7) . ?
C008 C00K 1.395(7) . ?
C009 H009 0.9500 . ?
C009 C00N 1.382(7) . ?
C00A C00D 1.379(7) . ?
C00A C00G 1.404(7) . ?
C00A C00J 1.516(6) . ?
C00B C00D 1.413(6) . ?
C00B C00R 1.401(6) . ?
C00C C012 1.395(7) . ?
C00D H00D 0.9500 . ?
C00E H00E 0.9500 . ?
C00E C00F 1.372(7) . ?
C00F C00U 1.518(6) . ?
C00F C011 1.394(6) . ?
C00G H00G 0.9500 . ?
C00G C00P 1.391(6) . ?
C00H C00L 1.408(7) . ?
C00H C00V 1.507(7) . ?
C00H C010 1.396(7) . ?
C00I H00I 0.9500 . ?
C00I C00M 1.393(6) . ?
C00I C014 1.371(7) . ?
C00J C00M 1.417(7) . ?
C00J C00S 1.388(7) . ?
C00K H00K 0.9500 . ?
C00K C00Z 1.368(7) . ?
C00L C00N 1.490(6) . ?
C00L C00Q 1.410(7) . ?
C00M C013 1.505(7) . ?
C00N C011 1.398(6) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.402(6) . ?
C00O C014 1.391(7) . ?
C00P C00R 1.389(7) . ?
C00P C00W 1.507(6) . ?
C00Q C019 1.412(7) . ?
C00Q C01H 1.514(7) . ?
C00R H00R 0.9500 . ?
C00S C00X 1.518(7) . ?
C00T C00W 1.408(7) . ?
C00T C017 1.505(8) . ?
C00T C01F 1.397(7) . ?
C00U C016 1.389(8) . ?
C00U C01K 1.417(7) . ?
C00V H00V 1.0000 . ?
C00V C01A 1.527(7) . ?
C00V C01E 1.524(7) . ?
C00W C018 1.406(7) . ?
C00X H00X 1.0000 . ?
C00X C01J 1.515(7) . ?
C00X C01O 1.534(8) . ?
C00Y H00Y 0.9500 . ?
C00Y C018 1.397(7) . ?
C00Y C01B 1.369(7) . ?
C00Z C015 1.392(7) . ?
C010 H010 0.9500 . ?
C010 C01I 1.380(7) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C015 1.399(7) . ?
C013 H013 1.0000 . ?
C013 C01S 1.545(7) . ?
C013 C020 1.525(8) . ?
C014 H014 0.9500 . ?
C016 C01M 1.516(8) . ?
C016 C01P 1.388(7) . ?
C017 H017 1.0000 . ?
C017 C01T 1.516(8) . ?
C017 C024 1.530(8) . ?
C018 C01D 1.525(7) . ?
C019 H019 0.9500 . ?
C019 C01I 1.371(7) . ?
C01A H01A 0.9800 . ?
C01A H01B 0.9800 . ?
C01A H01C 0.9800 . ?
C01B H01D 0.9500 . ?
C01B C01F 1.379(8) . ?
C01C N01G 1.129(7) . ?
C01C C01Y 1.447(8) . ?
C01D H01E 1.0000 . ?
C01D C01Q 1.543(8) . ?
C01D C023 1.516(7) . ?
C01E H01F 0.9800 . ?
C01E H01G 0.9800 . ?
C01E H01H 0.9800 . ?
C01F H01I 0.9500 . ?
C01H H01J 1.0000 . ?
C01H C01L 1.530(7) . ?
C01H C01W 1.504(8) . ?
C01I H01K 0.9500 . ?
C01J H01L 0.9800 . ?
C01J H01M 0.9800 . ?
C01J H01N 0.9800 . ?
C01K C01R 1.507(8) . ?
C01K C01Z 1.405(8) . ?
C01L H01O 0.9800 . ?
C01L H01P 0.9800 . ?
C01L H01Q 0.9800 . ?
C01M H01R 1.0000 . ?
C01M C01X 1.524(9) . ?
C01M C027 1.506(10) . ?
C01N H01S 0.9800 . ?
C01N H01T 0.9800 . ?
C01N H01U 0.9800 . ?
C01O H01V 0.9800 . ?
C01O H01W 0.9800 . ?
C01O H01X 0.9800 . ?
C01P H01Y 0.9500 . ?
C01P C026 1.389(9) . ?
C01Q H01Z 0.9800 . ?
C01Q H 0.9800 . ?
C01Q HA 0.9800 . ?
C01R H01 1.0000 . ?
C01R C028 1.498(9) . ?
C01R C029 1.531(9) . ?
C01S H0AA 0.9800 . ?
C01S HB 0.9800 . ?
C01S HC 0.9800 . ?
C01T H1AA 0.9800 . ?
C01T HD 0.9800 . ?
C01T HE 0.9800 . ?
C01U H2AA 0.9900 . ?
C01U HF 0.9900 . ?
C01U C021 1.524(10) . ?
C01U C025 1.488(11) . ?
C01V H3AA 0.9900 . ?
C01V HG 0.9900 . ?
C01V C025 1.474(9) . ?
C01W H4AA 0.9800 . ?
C01W HH 0.9800 . ?
C01W HI 0.9800 . ?
C01X H5AA 0.9800 . ?
C01X HJ 0.9800 . ?
C01X HK 0.9800 . ?
C01Y H7AA 0.9800 . ?
C01Y HL 0.9800 . ?
C01Y HM 0.9800 . ?
C01Z H6AA 0.9500 . ?
C01Z C026 1.359(9) . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9900 . ?
C021 H02E 0.9900 . ?
C022 H02F 0.9800 . ?
C022 H02G 0.9800 . ?
C022 H02H 0.9800 . ?
C023 H02I 0.9800 . ?
C023 H02J 0.9800 . ?
C023 H02K 0.9800 . ?
C024 H02L 0.9800 . ?
C024 H02M 0.9800 . ?
C024 H02N 0.9800 . ?
C025 H02O 0.9900 . ?
C025 H02P 0.9900 . ?
C026 H026 0.9500 . ?
C027 H02Q 0.9800 . ?
C027 H02R 0.9800 . ?
C027 H02S 0.9800 . ?
C028 H02T 0.9800 . ?
C028 H02U 0.9800 . ?
C028 H02V 0.9800 . ?
C029 H02W 0.9800 . ?
C029 H02X 0.9800 . ?
C029 H02Y 0.9800 . ?
N1 C2 1.200(16) . ?
C2 C1 1.31(2) . ?

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
N002 Sn01 N005 78.76(15) . . ?
N002 Sn01 O006 84.99(14) . . ?
N005 Sn01 O006 92.40(14) . . ?
C007 N002 Sn01 121.9(3) . . ?
C007 N002 C008 122.7(4) . . ?
C008 N002 Sn01 114.4(3) . . ?
C00Z O003 C022 116.4(4) . . ?
C015 O004 C01N 118.8(4) . . ?
C00B N005 Sn01 120.9(3) . . ?
C00B N005 C00C 123.8(4) . . ?
C00C N005 Sn01 113.9(3) . . ?
C01V O006 Sn01 113.9(3) . . ?
C021 O006 Sn01 117.1(4) . . ?
C021 O006 C01V 108.8(5) . . ?
C009 C007 N002 123.7(4) . . ?
C00E C007 N002 118.2(4) . . ?
C00E C007 C009 117.9(5) . . ?
C00C C008 N002 116.3(4) . . ?
C00K C008 N002 123.5(5) . . ?
C00K C008 C00C 119.8(5) . . ?
C007 C009 H009 119.2 . . ?
C00N C009 C007 121.5(4) . . ?
C00N C009 H009 119.2 . . ?
C00D C00A C00G 120.4(4) . . ?
C00D C00A C00J 119.8(4) . . ?
C00G C00A C00J 119.8(4) . . ?
N005 C00B C00D 123.6(4) . . ?
C00R C00B N005 118.6(4) . . ?
C00R C00B C00D 117.5(4) . . ?
C008 C00C N005 116.4(4) . . ?
C012 C00C N005 124.8(5) . . ?
C012 C00C C008 118.5(5) . . ?
C00A C00D C00B 121.0(4) . . ?
C00A C00D H00D 119.5 . . ?
C00B C00D H00D 119.5 . . ?
C007 C00E H00E 119.2 . . ?
C00F C00E C007 121.7(4) . . ?
C00F C00E H00E 119.2 . . ?
C00E C00F C00U 119.9(4) . . ?
C00E C00F C011 119.5(4) . . ?
C011 C00F C00U 120.6(5) . . ?
C00A C00G H00G 120.2 . . ?
C00P C00G C00A 119.5(4) . . ?
C00P C00G H00G 120.2 . . ?
C00L C00H C00V 122.0(4) . . ?
C010 C00H C00L 118.2(5) . . ?
C010 C00H C00V 119.7(5) . . ?
C00M C00I H00I 119.2 . . ?
C014 C00I H00I 119.2 . . ?
C014 C00I C00M 121.6(5) . . ?
C00M C00J C00A 118.5(4) . . ?
C00S C00J C00A 120.3(4) . . ?
C00S C00J C00M 121.2(4) . . ?
C008 C00K H00K 119.6 . . ?
C00Z C00K C008 120.8(5) . . ?
C00Z C00K H00K 119.6 . . ?
C00H C00L C00N 119.6(4) . . ?
C00H C00L C00Q 120.2(4) . . ?
C00Q C00L C00N 120.1(4) . . ?
C00I C00M C00J 117.9(5) . . ?
C00I C00M C013 119.9(5) . . ?
C00J C00M C013 122.2(4) . . ?
C009 C00N C00L 122.7(4) . . ?
C009 C00N C011 118.9(4) . . ?
C011 C00N C00L 118.4(5) . . ?
C00S C00O H00O 119.7 . . ?
C014 C00O H00O 119.7 . . ?
C014 C00O C00S 120.6(5) . . ?
C00G C00P C00W 119.8(4) . . ?
C00R C00P C00G 119.7(4) . . ?
C00R C00P C00W 120.3(4) . . ?
C00L C00Q C019 119.0(5) . . ?
C00L C00Q C01H 121.9(4) . . ?
C019 C00Q C01H 119.1(4) . . ?
C00B C00R H00R 119.1 . . ?
C00P C00R C00B 121.8(4) . . ?
C00P C00R H00R 119.1 . . ?
C00J C00S C00O 118.7(5) . . ?
C00J C00S C00X 121.8(4) . . ?
C00O C00S C00X 119.5(5) . . ?
C00W C00T C017 122.4(4) . . ?
C01F C00T C00W 117.7(5) . . ?
C01F C00T C017 119.9(5) . . ?
C016 C00U C00F 119.5(4) . . ?
C016 C00U C01K 121.5(5) . . ?
C01K C00U C00F 119.1(5) . . ?
C00H C00V H00V 107.1 . . ?
C00H C00V C01A 111.4(5) . . ?
C00H C00V C01E 112.9(4) . . ?
C01A C00V H00V 107.1 . . ?
C01E C00V H00V 107.1 . . ?
C01E C00V C01A 111.0(4) . . ?
C00T C00W C00P 120.5(5) . . ?
C018 C00W C00P 118.7(4) . . ?
C018 C00W C00T 120.8(4) . . ?
C00S C00X H00X 107.9 . . ?
C00S C00X C01O 109.4(4) . . ?
C01J C00X C00S 114.2(4) . . ?
C01J C00X H00X 107.9 . . ?
C01J C00X C01O 109.4(5) . . ?
C01O C00X H00X 107.9 . . ?
C018 C00Y H00Y 119.7 . . ?
C01B C00Y H00Y 119.7 . . ?
C01B C00Y C018 120.6(5) . . ?
C00K C00Z O003 124.2(5) . . ?
C00K C00Z C015 120.9(5) . . ?
C015 C00Z O003 114.9(5) . . ?
C00H C010 H010 119.1 . . ?
C01I C010 C00H 121.8(5) . . ?
C01I C010 H010 119.1 . . ?
C00F C011 C00N 120.5(5) . . ?
C00F C011 H011 119.7 . . ?
C00N C011 H011 119.7 . . ?
C00C C012 H012 119.2 . . ?
C00C C012 C015 121.5(5) . . ?
C015 C012 H012 119.2 . . ?
C00M C013 H013 107.8 . . ?
C00M C013 C01S 111.5(5) . . ?
C00M C013 C020 110.8(4) . . ?
C01S C013 H013 107.8 . . ?
C020 C013 H013 107.8 . . ?
C020 C013 C01S 111.0(5) . . ?
C00I C014 C00O 120.0(5) . . ?
C00I C014 H014 120.0 . . ?
C00O C014 H014 120.0 . . ?
O004 C015 C00Z 116.7(5) . . ?
O004 C015 C012 124.8(5) . . ?
C00Z C015 C012 118.5(5) . . ?
C00U C016 C01M 121.7(5) . . ?
C01P C016 C00U 119.6(5) . . ?
C01P C016 C01M 118.7(6) . . ?
C00T C017 H017 107.9 . . ?
C00T C017 C01T 112.4(5) . . ?
C00T C017 C024 111.6(5) . . ?
C01T C017 H017 107.9 . . ?
C01T C017 C024 109.1(5) . . ?
C024 C017 H017 107.9 . . ?
C00W C018 C01D 121.5(4) . . ?
C00Y C018 C00W 118.9(5) . . ?
C00Y C018 C01D 119.4(5) . . ?
C00Q C019 H019 119.8 . . ?
C01I C019 C00Q 120.4(5) . . ?
C01I C019 H019 119.8 . . ?
C00V C01A H01A 109.5 . . ?
C00V C01A H01B 109.5 . . ?
C00V C01A H01C 109.5 . . ?
H01A C01A H01B 109.5 . . ?
H01A C01A H01C 109.5 . . ?
H01B C01A H01C 109.5 . . ?
C00Y C01B H01D 119.8 . . ?
C00Y C01B C01F 120.3(5) . . ?
C01F C01B H01D 119.8 . . ?
N01G C01C C01Y 178.1(7) . . ?
C018 C01D H01E 107.7 . . ?
C018 C01D C01Q 109.2(4) . . ?
C01Q C01D H01E 107.7 . . ?
C023 C01D C018 113.6(5) . . ?
C023 C01D H01E 107.7 . . ?
C023 C01D C01Q 110.6(5) . . ?
C00V C01E H01F 109.5 . . ?
C00V C01E H01G 109.5 . . ?
C00V C01E H01H 109.5 . . ?
H01F C01E H01G 109.5 . . ?
H01F C01E H01H 109.5 . . ?
H01G C01E H01H 109.5 . . ?
C00T C01F H01I 119.2 . . ?
C01B C01F C00T 121.6(5) . . ?
C01B C01F H01I 119.2 . . ?
C00Q C01H H01J 107.2 . . ?
C00Q C01H C01L 113.2(4) . . ?
C01L C01H H01J 107.2 . . ?
C01W C01H C00Q 111.9(5) . . ?
C01W C01H H01J 107.2 . . ?
C01W C01H C01L 109.8(5) . . ?
C010 C01I H01K 119.9 . . ?
C019 C01I C010 120.2(5) . . ?
C019 C01I H01K 119.9 . . ?
C00X C01J H01L 109.5 . . ?
C00X C01J H01M 109.5 . . ?
C00X C01J H01N 109.5 . . ?
H01L C01J H01M 109.5 . . ?
H01L C01J H01N 109.5 . . ?
H01M C01J H01N 109.5 . . ?
C00U C01K C01R 122.3(5) . . ?
C01Z C01K C00U 116.3(6) . . ?
C01Z C01K C01R 121.5(5) . . ?
C01H C01L H01O 109.5 . . ?
C01H C01L H01P 109.5 . . ?
C01H C01L H01Q 109.5 . . ?
H01O C01L H01P 109.5 . . ?
H01O C01L H01Q 109.5 . . ?
H01P C01L H01Q 109.5 . . ?
C016 C01M H01R 107.5 . . ?
C016 C01M C01X 110.9(5) . . ?
C01X C01M H01R 107.5 . . ?
C027 C01M C016 112.4(5) . . ?
C027 C01M H01R 107.5 . . ?
C027 C01M C01X 110.8(6) . . ?
O004 C01N H01S 109.5 . . ?
O004 C01N H01T 109.5 . . ?
O004 C01N H01U 109.5 . . ?
H01S C01N H01T 109.5 . . ?
H01S C01N H01U 109.5 . . ?
H01T C01N H01U 109.5 . . ?
C00X C01O H01V 109.5 . . ?
C00X C01O H01W 109.5 . . ?
C00X C01O H01X 109.5 . . ?
H01V C01O H01W 109.5 . . ?
H01V C01O H01X 109.5 . . ?
H01W C01O H01X 109.5 . . ?
C016 C01P H01Y 120.1 . . ?
C016 C01P C026 119.9(6) . . ?
C026 C01P H01Y 120.1 . . ?
C01D C01Q H01Z 109.5 . . ?
C01D C01Q H 109.5 . . ?
C01D C01Q HA 109.5 . . ?
H01Z C01Q H 109.5 . . ?
H01Z C01Q HA 109.5 . . ?
H C01Q HA 109.5 . . ?
C01K C01R H01 107.5 . . ?
C01K C01R C029 113.1(6) . . ?
C028 C01R C01K 111.2(6) . . ?
C028 C01R H01 107.5 . . ?
C028 C01R C029 109.7(6) . . ?
C029 C01R H01 107.5 . . ?
C013 C01S H0AA 109.5 . . ?
C013 C01S HB 109.5 . . ?
C013 C01S HC 109.5 . . ?
H0AA C01S HB 109.5 . . ?
H0AA C01S HC 109.5 . . ?
HB C01S HC 109.5 . . ?
C017 C01T H1AA 109.5 . . ?
C017 C01T HD 109.5 . . ?
C017 C01T HE 109.5 . . ?
H1AA C01T HD 109.5 . . ?
H1AA C01T HE 109.5 . . ?
HD C01T HE 109.5 . . ?
H2AA C01U HF 108.8 . . ?
C021 C01U H2AA 110.7 . . ?
C021 C01U HF 110.7 . . ?
C025 C01U H2AA 110.7 . . ?
C025 C01U HF 110.7 . . ?
C025 C01U C021 105.4(6) . . ?
O006 C01V H3AA 110.4 . . ?
O006 C01V HG 110.4 . . ?
O006 C01V C025 106.4(6) . . ?
H3AA C01V HG 108.6 . . ?
C025 C01V H3AA 110.4 . . ?
C025 C01V HG 110.4 . . ?
C01H C01W H4AA 109.5 . . ?
C01H C01W HH 109.5 . . ?
C01H C01W HI 109.5 . . ?
H4AA C01W HH 109.5 . . ?
H4AA C01W HI 109.5 . . ?
HH C01W HI 109.5 . . ?
C01M C01X H5AA 109.5 . . ?
C01M C01X HJ 109.5 . . ?
C01M C01X HK 109.5 . . ?
H5AA C01X HJ 109.5 . . ?
H5AA C01X HK 109.5 . . ?
HJ C01X HK 109.5 . . ?
C01C C01Y H7AA 109.5 . . ?
C01C C01Y HL 109.5 . . ?
C01C C01Y HM 109.5 . . ?
H7AA C01Y HL 109.5 . . ?
H7AA C01Y HM 109.5 . . ?
HL C01Y HM 109.5 . . ?
C01K C01Z H6AA 118.7 . . ?
C026 C01Z C01K 122.5(6) . . ?
C026 C01Z H6AA 118.7 . . ?
C013 C020 H02A 109.5 . . ?
C013 C020 H02B 109.5 . . ?
C013 C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
O006 C021 C01U 106.0(6) . . ?
O006 C021 H02D 110.5 . . ?
O006 C021 H02E 110.5 . . ?
C01U C021 H02D 110.5 . . ?
C01U C021 H02E 110.5 . . ?
H02D C021 H02E 108.7 . . ?
O003 C022 H02F 109.5 . . ?
O003 C022 H02G 109.5 . . ?
O003 C022 H02H 109.5 . . ?
H02F C022 H02G 109.5 . . ?
H02F C022 H02H 109.5 . . ?
H02G C022 H02H 109.5 . . ?
C01D C023 H02I 109.5 . . ?
C01D C023 H02J 109.5 . . ?
C01D C023 H02K 109.5 . . ?
H02I C023 H02J 109.5 . . ?
H02I C023 H02K 109.5 . . ?
H02J C023 H02K 109.5 . . ?
C017 C024 H02L 109.5 . . ?
C017 C024 H02M 109.5 . . ?
C017 C024 H02N 109.5 . . ?
H02L C024 H02M 109.5 . . ?
H02L C024 H02N 109.5 . . ?
H02M C024 H02N 109.5 . . ?
C01U C025 H02O 111.0 . . ?
C01U C025 H02P 111.0 . . ?
C01V C025 C01U 103.8(6) . . ?
C01V C025 H02O 111.0 . . ?
C01V C025 H02P 111.0 . . ?
H02O C025 H02P 109.0 . . ?
C01P C026 H026 119.9 . . ?
C01Z C026 C01P 120.2(6) . . ?
C01Z C026 H026 119.9 . . ?
C01M C027 H02Q 109.5 . . ?
C01M C027 H02R 109.5 . . ?
C01M C027 H02S 109.5 . . ?
H02Q C027 H02R 109.5 . . ?
H02Q C027 H02S 109.5 . . ?
H02R C027 H02S 109.5 . . ?
C01R C028 H02T 109.5 . . ?
C01R C028 H02U 109.5 . . ?
C01R C028 H02V 109.5 . . ?
H02T C028 H02U 109.5 . . ?
H02T C028 H02V 109.5 . . ?
H02U C028 H02V 109.5 . . ?
C01R C029 H02W 109.5 . . ?
C01R C029 H02X 109.5 . . ?
C01R C029 H02Y 109.5 . . ?
H02W C029 H02X 109.5 . . ?
H02W C029 H02Y 109.5 . . ?
H02X C029 H02Y 109.5 . . ?
N1 C2 C1 165.3(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2325049'
loop_
_audit_author_name
_audit_author_address
'Hideki Sugimoto'
;Osaka University
Japan
;
_audit_update_record             
;
2024-01-12 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;
_audit_creation_date             2022-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H90 N2 O Sn, 2(C2 H3 N)'
_chemical_formula_sum            'C76 H96 N4 O Sn'
_chemical_formula_weight         1200.25
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   17.0941(9)
_cell_length_b                   18.8683(11)
_cell_length_c                   22.2358(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.608(7)
_cell_angle_gamma                90
_cell_volume                     6872.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    57625
_cell_measurement_temperature    115
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57617
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.075
_diffrn_ambient_temperature      115.0
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12087
_reflns_number_total             15674
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.654
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         15674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0759P)²+1.1720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1560
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C54(H54), C24(H24), C51(H51), C21(H21), C36(H36), C33(H33), C66(H66), C63(H63)
2.b Secondary CH2 refined with riding coordinates:
 C72(H72A,H72B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B)
2.c Aromatic/amide H refined with riding coordinates:
 C40(H40), C5(H5), C14(H14), C44(H44), C10(H10), C2(H2), C12(H12), C19(H19),
 C49(H49), C42(H42), C18(H18), C17(H17), C31(H31), C47(H47), C48(H48), C29(H29),
  C30(H30), C61(H61), C59(H59), C60(H60)
2.d Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C26(H26A,H26B,H26C),
 C56(H56A,H56B,H56C), C55(H55A,H55B,H55C), C23(H23A,H23B,H23C), C37(H37A,H37B,
 H37C), C52(H52A,H52B,H52C), C22(H22A,H22B,H22C), C68(H68A,H68B,H68C), C25(H25A,
 H25B,H25C), C65(H65A,H65B,H65C), C35(H35A,H35B,H35C), C76(H76A,H76B,H76C),
 C67(H67A,H67B,H67C), C38(H38A,H38B,H38C), C64(H64A,H64B,H64C), C34(H34A,H34B,
 H34C), C74(H74A,H74B,H74C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.72279(2) 0.62952(2) 0.61477(2) 0.03294(8) Uani 1 1 d . . . . .
N1 N 0.74946(13) 0.53737(11) 0.57170(9) 0.0272(4) Uani 1 1 d . . . . .
N2 N 0.66581(14) 0.65058(11) 0.52015(9) 0.0299(5) Uani 1 1 d . . . . .
O1 O 0.84574(13) 0.68686(11) 0.60057(10) 0.0451(5) Uani 1 1 d . . . . .
C15 C 0.99870(17) 0.39262(14) 0.59080(11) 0.0307(6) Uani 1 1 d . . . . .
C6 C 0.67096(16) 0.59598(13) 0.47857(11) 0.0273(5) Uani 1 1 d . . . . .
C11 C 0.93242(17) 0.41856(13) 0.61704(11) 0.0285(5) Uani 1 1 d . . . . .
C1 C 0.71465(16) 0.53483(13) 0.50626(11) 0.0273(5) Uani 1 1 d . . . . .
C40 C 0.65624(17) 0.75467(13) 0.45112(11) 0.0305(6) Uani 1 1 d . . . . .
H40 H 0.689839 0.732252 0.429331 0.037 Uiso 1 1 calc R . . . .
C9 C 0.80996(16) 0.48933(13) 0.60440(11) 0.0271(5) Uani 1 1 d . . . . .
C50 C 0.60440(18) 0.85469(14) 0.32054(12) 0.0325(6) Uani 1 1 d . . . . .
C45 C 0.65133(18) 0.86248(13) 0.38361(12) 0.0291(6) Uani 1 1 d . . . . .
C39 C 0.63595(17) 0.71846(13) 0.50006(11) 0.0290(5) Uani 1 1 d . . . . .
C5 C 0.63105(17) 0.59534(14) 0.41444(12) 0.0317(6) Uani 1 1 d . . . . .
H5 H 0.602613 0.636625 0.395580 0.038 Uiso 1 1 calc R . . . .
C14 C 0.81146(16) 0.47133(13) 0.66614(11) 0.0277(5) Uani 1 1 d . . . . .
H14 H 0.769595 0.488249 0.682788 0.033 Uiso 1 1 calc R . . . .
C41 C 0.62732(16) 0.82326(13) 0.43439(11) 0.0277(5) Uani 1 1 d . . . . .
C20 C 0.98890(17) 0.32779(14) 0.55814(12) 0.0333(6) Uani 1 1 d . . . . .
C44 C 0.58830(17) 0.75326(13) 0.53202(11) 0.0311(6) Uani 1 1 d . . . . .
H44 H 0.574230 0.729345 0.565063 0.037 Uiso 1 1 calc R . . . .
C10 C 0.87118(16) 0.46279(13) 0.58089(11) 0.0288(5) Uani 1 1 d . . . . .
H10 H 0.871446 0.474910 0.539481 0.035 Uiso 1 1 calc R . . . .
C2 C 0.71341(17) 0.47577(13) 0.46862(11) 0.0304(6) Uani 1 1 d . . . . .
H2 H 0.741334 0.434179 0.487283 0.037 Uiso 1 1 calc R . . . .
C46 C 0.71906(18) 0.90764(14) 0.39982(12) 0.0334(6) Uani 1 1 d . . . . .
C13 C 0.87362(17) 0.42896(13) 0.70324(11) 0.0293(5) Uani 1 1 d . . . . .
C27 C 0.87735(17) 0.41516(14) 0.77077(11) 0.0324(6) Uani 1 1 d . . . . .
C12 C 0.93285(17) 0.40131(14) 0.67807(12) 0.0314(6) Uani 1 1 d . . . . .
H12 H 0.973700 0.370589 0.702546 0.038 Uiso 1 1 calc R . . . .
C54 C 0.53031(18) 0.80564(15) 0.30230(13) 0.0381(6) Uani 1 1 d . . . . .
H54 H 0.537748 0.768955 0.335930 0.046 Uiso 1 1 calc R . . . .
C24 C 0.91365(18) 0.28224(14) 0.54986(12) 0.0359(6) Uani 1 1 d . . . . .
H24 H 0.877296 0.306731 0.571429 0.043 Uiso 1 1 calc R . . . .
C16 C 1.07052(18) 0.43198(14) 0.59962(12) 0.0327(6) Uani 1 1 d . . . . .
C51 C 0.77183(19) 0.91616(15) 0.46750(13) 0.0395(7) Uani 1 1 d . . . . .
H51 H 0.752015 0.881121 0.493563 0.047 Uiso 1 1 calc R . . . .
C43 C 0.56047(16) 0.82252(14) 0.51688(11) 0.0298(5) Uani 1 1 d . . . . .
C19 C 1.05112(19) 0.30556(16) 0.53326(13) 0.0411(7) Uani 1 1 d . . . . .
H19 H 1.045153 0.262055 0.510894 0.049 Uiso 1 1 calc R . . . .
C49 C 0.6257(2) 0.89489(16) 0.27500(13) 0.0405(7) Uani 1 1 d . . . . .
H49 H 0.594338 0.890780 0.232339 0.049 Uiso 1 1 calc R . . . .
C42 C 0.57946(17) 0.85654(13) 0.46706(12) 0.0297(6) Uani 1 1 d . . . . .
H42 H 0.559409 0.902993 0.455363 0.036 Uiso 1 1 calc R . . . .
C28 C 0.8283(2) 0.36301(15) 0.78663(14) 0.0401(7) Uani 1 1 d . . . . .
C32 C 0.93155(19) 0.45594(15) 0.81745(12) 0.0366(6) Uani 1 1 d . . . . .
C4 C 0.63148(18) 0.53606(14) 0.37706(12) 0.0355(6) Uani 1 1 d . . . . .
C57 C 0.51041(19) 0.85794(14) 0.55342(12) 0.0356(6) Uani 1 1 d . . . . .
C18 C 1.12099(19) 0.34509(17) 0.54031(14) 0.0422(7) Uani 1 1 d . . . . .
H18 H 1.162024 0.329494 0.522190 0.051 Uiso 1 1 calc R . . . .
C17 C 1.13076(18) 0.40755(16) 0.57396(13) 0.0382(6) Uani 1 1 d . . . . .
H17 H 1.179436 0.434288 0.579678 0.046 Uiso 1 1 calc R . . . .
C31 C 0.9352(2) 0.44245(17) 0.88004(13) 0.0457(8) Uani 1 1 d . . . . .
H31 H 0.971293 0.469265 0.912451 0.055 Uiso 1 1 calc R . . . .
C47 C 0.73838(19) 0.94650(15) 0.35218(13) 0.0400(7) Uani 1 1 d . . . . .
H47 H 0.784298 0.977252 0.362423 0.048 Uiso 1 1 calc R . . . .
C21 C 1.08425(18) 0.50090(15) 0.63689(13) 0.0375(6) Uani 1 1 d . . . . .
H21 H 1.033594 0.511228 0.649276 0.045 Uiso 1 1 calc R . . . .
C3 C 0.67278(17) 0.47512(14) 0.40447(11) 0.0326(6) Uani 1 1 d . . . . .
C62 C 0.5479(2) 0.90837(16) 0.59948(13) 0.0434(7) Uani 1 1 d . . . . .
C53 C 0.7623(2) 0.98966(18) 0.49273(14) 0.0538(8) Uani 1 1 d . . . . .
H53A H 0.784433 1.025149 0.469829 0.081 Uiso 1 1 calc GR . . . .
H53B H 0.792082 0.991849 0.537461 0.081 Uiso 1 1 calc GR . . . .
H53C H 0.704356 0.999320 0.487153 0.081 Uiso 1 1 calc GR . . . .
C48 C 0.6915(2) 0.94052(16) 0.29076(13) 0.0413(7) Uani 1 1 d . . . . .
H48 H 0.704456 0.967946 0.259078 0.050 Uiso 1 1 calc R . . . .
C7 C 0.6723(2) 0.40883(15) 0.36637(13) 0.0415(7) Uani 1 1 d . . . . .
H7A H 0.709417 0.373737 0.392119 0.062 Uiso 1 1 calc GR . . . .
H7B H 0.690404 0.420375 0.329482 0.062 Uiso 1 1 calc GR . . . .
H7C H 0.616923 0.389334 0.352779 0.062 Uiso 1 1 calc GR . . . .
C36 C 0.9814(2) 0.51592(17) 0.80131(13) 0.0439(7) Uani 1 1 d . . . . .
H36 H 0.985038 0.507217 0.757825 0.053 Uiso 1 1 calc R . . . .
C33 C 0.7688(2) 0.31890(18) 0.73722(15) 0.0517(8) Uani 1 1 d . . . . .
H33 H 0.775390 0.332797 0.695547 0.062 Uiso 1 1 calc R . . . .
C8 C 0.5851(2) 0.53826(17) 0.30767(13) 0.0489(8) Uani 1 1 d . . . . .
H8A H 0.542849 0.501518 0.298390 0.073 Uiso 1 1 calc GR . . . .
H8B H 0.623071 0.529813 0.282691 0.073 Uiso 1 1 calc GR . . . .
H8C H 0.559590 0.584881 0.297189 0.073 Uiso 1 1 calc GR . . . .
C29 C 0.8343(2) 0.35244(19) 0.84999(15) 0.0521(9) Uani 1 1 d . . . . .
H29 H 0.800895 0.317765 0.861424 0.063 Uiso 1 1 calc R . . . .
C58 C 0.4286(2) 0.84026(16) 0.54281(14) 0.0434(7) Uani 1 1 d . . . . .
C26 C 0.8660(2) 0.27409(19) 0.48092(14) 0.0496(8) Uani 1 1 d . . . . .
H26A H 0.846550 0.320642 0.463358 0.074 Uiso 1 1 calc GR . . . .
H26B H 0.819219 0.242667 0.477266 0.074 Uiso 1 1 calc GR . . . .
H26C H 0.901592 0.253719 0.457824 0.074 Uiso 1 1 calc GR . . . .
C66 C 0.6379(2) 0.92434(18) 0.61524(15) 0.0508(8) Uani 1 1 d . . . . .
H66 H 0.655795 0.912438 0.577368 0.061 Uiso 1 1 calc R . . . .
C30 C 0.8871(2) 0.39081(18) 0.89543(14) 0.0509(9) Uani 1 1 d . . . . .
H30 H 0.890981 0.382062 0.938263 0.061 Uiso 1 1 calc R . . . .
C56 C 0.4533(2) 0.8474(2) 0.30046(16) 0.0516(8) Uani 1 1 d . . . . .
H56A H 0.458897 0.868716 0.341689 0.077 Uiso 1 1 calc GR . . . .
H56B H 0.406059 0.815541 0.289722 0.077 Uiso 1 1 calc GR . . . .
H56C H 0.445347 0.884933 0.268777 0.077 Uiso 1 1 calc GR . . . .
C55 C 0.5204(2) 0.7669(2) 0.24009(16) 0.0611(10) Uani 1 1 d . . . . .
H55A H 0.509183 0.801371 0.205741 0.092 Uiso 1 1 calc GR . . . .
H55B H 0.474891 0.733309 0.232934 0.092 Uiso 1 1 calc GR . . . .
H55C H 0.570749 0.741097 0.241782 0.092 Uiso 1 1 calc GR . . . .
C61 C 0.5005(2) 0.9399(2) 0.63405(14) 0.0563(9) Uani 1 1 d . . . . .
H61 H 0.524654 0.973993 0.665315 0.068 Uiso 1 1 calc R . . . .
C75 C 0.8418(2) 0.7733(2) 0.78903(16) 0.0553(9) Uani 1 1 d . . . . .
C59 C 0.3841(2) 0.87319(19) 0.57882(18) 0.0570(10) Uani 1 1 d . . . . .
H59 H 0.328293 0.861241 0.572234 0.068 Uiso 1 1 calc R . . . .
C23 C 1.0988(2) 0.56314(16) 0.59718(15) 0.0473(8) Uani 1 1 d . . . . .
H23A H 1.146303 0.553074 0.582253 0.071 Uiso 1 1 calc GR . . . .
H23B H 1.108787 0.606320 0.622739 0.071 Uiso 1 1 calc GR . . . .
H23C H 1.050539 0.569856 0.561144 0.071 Uiso 1 1 calc GR . . . .
C37 C 0.9350(2) 0.58630(17) 0.80023(16) 0.0552(9) Uani 1 1 d . . . . .
H37A H 0.881404 0.583260 0.769096 0.083 Uiso 1 1 calc GR . . . .
H37B H 0.966305 0.625190 0.789125 0.083 Uiso 1 1 calc GR . . . .
H37C H 0.927956 0.595154 0.841790 0.083 Uiso 1 1 calc GR . . . .
C72 C 0.8510(2) 0.76260(17) 0.60705(18) 0.0587(9) Uani 1 1 d . . . . .
H72A H 0.823929 0.778783 0.638486 0.070 Uiso 1 1 calc R . . . .
H72B H 0.824174 0.785815 0.566451 0.070 Uiso 1 1 calc R . . . .
C63 C 0.3867(2) 0.78549(18) 0.49354(17) 0.0550(9) Uani 1 1 d . . . . .
H63 H 0.425592 0.772344 0.469267 0.066 Uiso 1 1 calc R . . . .
C60 C 0.4199(3) 0.9226(2) 0.62361(16) 0.0648(11) Uani 1 1 d . . . . .
H60 H 0.388667 0.944803 0.647419 0.078 Uiso 1 1 calc R . . . .
C52 C 0.8610(2) 0.8992(2) 0.47428(16) 0.0551(9) Uani 1 1 d . . . . .
H52A H 0.865418 0.850868 0.459442 0.083 Uiso 1 1 calc GR . . . .
H52B H 0.892640 0.903060 0.518493 0.083 Uiso 1 1 calc GR . . . .
H52C H 0.882392 0.932768 0.449253 0.083 Uiso 1 1 calc GR . . . .
C22 C 1.1550(2) 0.49296(19) 0.69729(15) 0.0548(9) Uani 1 1 d . . . . .
H22A H 1.142649 0.454551 0.722834 0.082 Uiso 1 1 calc GR . . . .
H22B H 1.162027 0.537380 0.721076 0.082 Uiso 1 1 calc GR . . . .
H22C H 1.205308 0.481874 0.686487 0.082 Uiso 1 1 calc GR . . . .
C69 C 0.9247(2) 0.6556(2) 0.62917(17) 0.0560(9) Uani 1 1 d . . . . .
H69A H 0.946301 0.633354 0.596896 0.067 Uiso 1 1 calc R . . . .
H69B H 0.920694 0.618994 0.660033 0.067 Uiso 1 1 calc R . . . .
C70 C 0.9794(2) 0.7152(2) 0.66122(19) 0.0669(10) Uani 1 1 d . . . . .
H70A H 0.982597 0.717206 0.706344 0.080 Uiso 1 1 calc R . . . .
H70B H 1.035189 0.709153 0.657073 0.080 Uiso 1 1 calc R . . . .
N4 N 0.8915(2) 0.7907(2) 0.76854(18) 0.0883(12) Uani 1 1 d . . . . .
C71 C 0.9404(3) 0.7804(2) 0.62811(18) 0.0696(11) Uani 1 1 d . . . . .
H71A H 0.960958 0.791004 0.591749 0.084 Uiso 1 1 calc R . . . .
H71B H 0.950933 0.821626 0.656803 0.084 Uiso 1 1 calc R . . . .
C68 C 0.6863(3) 0.8764(2) 0.66901(18) 0.0679(11) Uani 1 1 d . . . . .
H68A H 0.670173 0.886667 0.707015 0.102 Uiso 1 1 calc GR . . . .
H68B H 0.744826 0.885424 0.677007 0.102 Uiso 1 1 calc GR . . . .
H68C H 0.674652 0.826635 0.657265 0.102 Uiso 1 1 calc GR . . . .
C25 C 0.9357(2) 0.2101(2) 0.58097(19) 0.0664(11) Uani 1 1 d . . . . .
H25A H 0.973362 0.185580 0.562012 0.100 Uiso 1 1 calc GR . . . .
H25B H 0.886034 0.181680 0.574917 0.100 Uiso 1 1 calc GR . . . .
H25C H 0.961897 0.216525 0.625968 0.100 Uiso 1 1 calc GR . . . .
C65 C 0.3089(2) 0.8142(2) 0.44714(19) 0.0696(11) Uani 1 1 d . . . . .
H65A H 0.273103 0.834044 0.470332 0.104 Uiso 1 1 calc GR . . . .
H65B H 0.280553 0.775702 0.420018 0.104 Uiso 1 1 calc GR . . . .
H65C H 0.323250 0.851399 0.421366 0.104 Uiso 1 1 calc GR . . . .
C35 C 0.7856(3) 0.2397(2) 0.7452(2) 0.0769(12) Uani 1 1 d . . . . .
H35A H 0.841386 0.229961 0.743926 0.115 Uiso 1 1 calc GR . . . .
H35B H 0.746840 0.213979 0.711128 0.115 Uiso 1 1 calc GR . . . .
H35C H 0.779245 0.224188 0.785590 0.115 Uiso 1 1 calc GR . . . .
C76 C 0.7779(3) 0.7518(3) 0.8148(2) 0.0807(13) Uani 1 1 d . . . . .
H76A H 0.749070 0.711120 0.791207 0.121 Uiso 1 1 calc GR . . . .
H76B H 0.739569 0.791146 0.811914 0.121 Uiso 1 1 calc GR . . . .
H76C H 0.801343 0.738520 0.858874 0.121 Uiso 1 1 calc GR . . . .
C67 C 0.6591(3) 1.0024(2) 0.6308(2) 0.0801(13) Uani 1 1 d . . . . .
H67A H 0.628073 1.032236 0.596099 0.120 Uiso 1 1 calc GR . . . .
H67B H 0.717692 1.009726 0.637146 0.120 Uiso 1 1 calc GR . . . .
H67C H 0.645197 1.015234 0.669234 0.120 Uiso 1 1 calc GR . . . .
C38 C 1.0672(2) 0.5210(2) 0.84383(17) 0.0682(11) Uani 1 1 d . . . . .
H38A H 1.066010 0.537198 0.885437 0.102 Uiso 1 1 calc GR . . . .
H38B H 1.098270 0.554904 0.826273 0.102 Uiso 1 1 calc GR . . . .
H38C H 1.093323 0.474372 0.847474 0.102 Uiso 1 1 calc GR . . . .
N3 N 0.5666(3) 0.5515(3) 0.6128(2) 0.1171(18) Uani 1 1 d . . . . .
C64 C 0.3678(3) 0.7185(2) 0.5256(2) 0.0839(14) Uani 1 1 d . . . . .
H64A H 0.419010 0.696873 0.550340 0.126 Uiso 1 1 calc GR . . . .
H64B H 0.337984 0.684895 0.493632 0.126 Uiso 1 1 calc GR . . . .
H64C H 0.334429 0.730947 0.553232 0.126 Uiso 1 1 calc GR . . . .
C34 C 0.6807(3) 0.3348(3) 0.7356(3) 0.0894(14) Uani 1 1 d . . . . .
H34A H 0.672728 0.323636 0.776447 0.134 Uiso 1 1 calc GR . . . .
H34B H 0.643666 0.305873 0.703022 0.134 Uiso 1 1 calc GR . . . .
H34C H 0.669131 0.385110 0.726141 0.134 Uiso 1 1 calc GR . . . .
C73 C 0.5656(5) 0.4975(5) 0.5955(4) 0.173(4) Uani 1 1 d . . . . .
C74 C 0.5691(4) 0.4344(4) 0.5649(4) 0.158(3) Uani 1 1 d . . . . .
H74A H 0.532656 0.436894 0.521959 0.237 Uiso 1 1 calc GR . . . .
H74B H 0.551867 0.395408 0.587338 0.237 Uiso 1 1 calc GR . . . .
H74C H 0.625142 0.426027 0.563554 0.237 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.097(2) . ?
Sn01 N2 2.088(2) . ?
Sn01 O1 2.463(2) . ?
N1 C1 1.407(3) . ?
N1 C9 1.411(3) . ?
N2 C6 1.404(3) . ?
N2 C39 1.404(3) . ?
O1 C72 1.437(4) . ?
O1 C69 1.443(4) . ?
C15 C11 1.497(4) . ?
C15 C20 1.408(4) . ?
C15 C16 1.400(4) . ?
C6 C1 1.416(3) . ?
C6 C5 1.394(3) . ?
C11 C10 1.399(4) . ?
C11 C12 1.394(3) . ?
C1 C2 1.390(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.410(3) . ?
C40 C41 1.397(3) . ?
C9 C14 1.407(3) . ?
C9 C10 1.390(4) . ?
C50 C45 1.410(4) . ?
C50 C54 1.527(4) . ?
C50 C49 1.394(4) . ?
C45 C41 1.502(3) . ?
C45 C46 1.399(4) . ?
C39 C44 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.395(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.396(3) . ?
C41 C42 1.390(4) . ?
C20 C24 1.514(4) . ?
C20 C19 1.396(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.398(4) . ?
C10 H10 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.397(3) . ?
C46 C51 1.526(4) . ?
C46 C47 1.403(3) . ?
C13 C27 1.507(3) . ?
C13 C12 1.391(4) . ?
C27 C28 1.402(4) . ?
C27 C32 1.407(4) . ?
C12 H12 0.9500 . ?
C54 H54 1.0000 . ?
C54 C56 1.526(5) . ?
C54 C55 1.531(4) . ?
C24 H24 1.0000 . ?
C24 C26 1.524(4) . ?
C24 C25 1.525(4) . ?
C16 C17 1.391(4) . ?
C16 C21 1.524(4) . ?
C51 H51 1.0000 . ?
C51 C53 1.522(4) . ?
C51 C52 1.522(5) . ?
C43 C42 1.397(3) . ?
C43 C57 1.495(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.379(4) . ?
C49 H49 0.9500 . ?
C49 C48 1.380(4) . ?
C42 H42 0.9500 . ?
C28 C33 1.515(5) . ?
C28 C29 1.397(4) . ?
C32 C31 1.399(4) . ?
C32 C36 1.520(4) . ?
C4 C3 1.395(4) . ?
C4 C8 1.520(4) . ?
C57 C62 1.411(4) . ?
C57 C58 1.391(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.380(4) . ?
C17 H17 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.379(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(4) . ?
C21 H21 1.0000 . ?
C21 C23 1.532(4) . ?
C21 C22 1.536(4) . ?
C3 C7 1.510(4) . ?
C62 C66 1.508(5) . ?
C62 C61 1.399(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C48 H48 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.543(5) . ?
C36 C38 1.504(5) . ?
C33 H33 1.0000 . ?
C33 C35 1.522(5) . ?
C33 C34 1.526(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.355(5) . ?
C58 C59 1.397(4) . ?
C58 C63 1.527(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C66 H66 1.0000 . ?
C66 C68 1.538(5) . ?
C66 C67 1.533(5) . ?
C30 H30 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C61 H61 0.9500 . ?
C61 C60 1.370(6) . ?
C75 N4 1.123(5) . ?
C75 C76 1.428(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.374(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C71 1.503(5) . ?
C63 H63 1.0000 . ?
C63 C65 1.531(5) . ?
C63 C64 1.529(5) . ?
C60 H60 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.505(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.490(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N3 C73 1.086(9) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C73 C74 1.382(9) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?

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 90.04(8) . . ?
N2 Sn01 N1 78.31(8) . . ?
N2 Sn01 O1 87.51(8) . . ?
C1 N1 Sn01 114.68(15) . . ?
C1 N1 C9 122.8(2) . . ?
C9 N1 Sn01 121.37(15) . . ?
C6 N2 Sn01 115.14(16) . . ?
C6 N2 C39 123.1(2) . . ?
C39 N2 Sn01 121.12(16) . . ?
C72 O1 Sn01 117.1(2) . . ?
C72 O1 C69 109.8(3) . . ?
C69 O1 Sn01 119.27(19) . . ?
C20 C15 C11 119.6(2) . . ?
C16 C15 C11 120.2(2) . . ?
C16 C15 C20 120.2(2) . . ?
N2 C6 C1 115.9(2) . . ?
C5 C6 N2 125.1(2) . . ?
C5 C6 C1 118.7(2) . . ?
C10 C11 C15 119.8(2) . . ?
C12 C11 C15 120.6(2) . . ?
C12 C11 C10 119.6(2) . . ?
N1 C1 C6 115.9(2) . . ?
C2 C1 N1 125.4(2) . . ?
C2 C1 C6 118.4(2) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C41 C40 C39 120.5(2) . . ?
C14 C9 N1 117.6(2) . . ?
C10 C9 N1 123.9(2) . . ?
C10 C9 C14 118.3(2) . . ?
C45 C50 C54 121.3(2) . . ?
C49 C50 C45 118.2(3) . . ?
C49 C50 C54 120.4(3) . . ?
C50 C45 C41 119.7(2) . . ?
C46 C45 C50 120.9(2) . . ?
C46 C45 C41 119.4(2) . . ?
N2 C39 C40 122.7(2) . . ?
C44 C39 N2 118.8(2) . . ?
C44 C39 C40 118.4(2) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.2(2) . . ?
C4 C5 H5 118.9 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.9(2) . . ?
C13 C14 H14 119.6 . . ?
C40 C41 C45 120.3(2) . . ?
C42 C41 C40 119.7(2) . . ?
C42 C41 C45 119.9(2) . . ?
C15 C20 C24 121.8(2) . . ?
C19 C20 C15 118.3(3) . . ?
C19 C20 C24 119.9(2) . . ?
C39 C44 H44 119.1 . . ?
C39 C44 C43 121.8(2) . . ?
C43 C44 H44 119.1 . . ?
C11 C10 H10 119.4 . . ?
C9 C10 C11 121.3(2) . . ?
C9 C10 H10 119.4 . . ?
C1 C2 H2 118.7 . . ?
C1 C2 C3 122.6(2) . . ?
C3 C2 H2 118.7 . . ?
C45 C46 C51 122.0(2) . . ?
C45 C46 C47 118.7(2) . . ?
C47 C46 C51 119.3(3) . . ?
C14 C13 C27 119.7(2) . . ?
C12 C13 C14 119.7(2) . . ?
C12 C13 C27 120.5(2) . . ?
C28 C27 C13 120.9(3) . . ?
C28 C27 C32 120.9(2) . . ?
C32 C27 C13 118.2(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C50 C54 H54 107.6 . . ?
C50 C54 C55 113.5(2) . . ?
C56 C54 C50 109.7(2) . . ?
C56 C54 H54 107.6 . . ?
C56 C54 C55 110.5(3) . . ?
C55 C54 H54 107.6 . . ?
C20 C24 H24 107.6 . . ?
C20 C24 C26 111.8(2) . . ?
C20 C24 C25 111.1(3) . . ?
C26 C24 H24 107.6 . . ?
C26 C24 C25 111.0(3) . . ?
C25 C24 H24 107.6 . . ?
C15 C16 C21 121.4(2) . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 C21 119.3(3) . . ?
C46 C51 H51 107.4 . . ?
C53 C51 C46 111.4(2) . . ?
C53 C51 H51 107.4 . . ?
C52 C51 C46 111.6(2) . . ?
C52 C51 H51 107.4 . . ?
C52 C51 C53 111.4(3) . . ?
C44 C43 C57 119.7(2) . . ?
C42 C43 C44 118.7(2) . . ?
C42 C43 C57 121.6(2) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 C20 121.7(3) . . ?
C18 C19 H19 119.1 . . ?
C50 C49 H49 119.4 . . ?
C48 C49 C50 121.2(3) . . ?
C48 C49 H49 119.4 . . ?
C41 C42 C43 120.8(2) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C27 C28 C33 122.0(2) . . ?
C29 C28 C27 118.5(3) . . ?
C29 C28 C33 119.6(3) . . ?
C27 C32 C36 121.9(2) . . ?
C31 C32 C27 117.8(3) . . ?
C31 C32 C36 120.1(3) . . ?
C5 C4 C8 119.5(3) . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 C8 121.2(2) . . ?
C62 C57 C43 119.0(3) . . ?
C58 C57 C43 120.3(3) . . ?
C58 C57 C62 120.7(3) . . ?
C19 C18 H18 120.3 . . ?
C19 C18 C17 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17 119.5 . . ?
C32 C31 H31 119.5 . . ?
C30 C31 C32 121.0(3) . . ?
C30 C31 H31 119.5 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.7(3) . . ?
C48 C47 H47 119.7 . . ?
C16 C21 H21 107.8 . . ?
C16 C21 C23 111.5(2) . . ?
C16 C21 C22 110.7(2) . . ?
C23 C21 H21 107.8 . . ?
C23 C21 C22 111.2(3) . . ?
C22 C21 H21 107.8 . . ?
C2 C3 C7 120.1(2) . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 C7 121.1(2) . . ?
C57 C62 C66 121.7(3) . . ?
C61 C62 C57 118.2(3) . . ?
C61 C62 C66 120.0(3) . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C48 H48 119.9 . . ?
C47 C48 C49 120.3(2) . . ?
C47 C48 H48 119.9 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C32 C36 H36 107.4 . . ?
C32 C36 C37 108.9(3) . . ?
C37 C36 H36 107.4 . . ?
C38 C36 C32 114.3(3) . . ?
C38 C36 H36 107.4 . . ?
C38 C36 C37 111.0(3) . . ?
C28 C33 H33 107.3 . . ?
C28 C33 C35 113.0(3) . . ?
C28 C33 C34 111.3(3) . . ?
C35 C33 H33 107.3 . . ?
C35 C33 C34 110.3(3) . . ?
C34 C33 H33 107.3 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29 119.4 . . ?
C57 C58 C59 118.8(3) . . ?
C57 C58 C63 121.7(3) . . ?
C59 C58 C63 119.5(3) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C62 C66 H66 107.3 . . ?
C62 C66 C68 110.4(3) . . ?
C62 C66 C67 113.9(3) . . ?
C68 C66 H66 107.3 . . ?
C67 C66 H66 107.3 . . ?
C67 C66 C68 110.4(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 C31 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C62 C61 H61 119.4 . . ?
C60 C61 C62 121.2(3) . . ?
C60 C61 H61 119.4 . . ?
N4 C75 C76 179.3(5) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 C58 121.0(4) . . ?
C60 C59 H59 119.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C72 H72A 110.5 . . ?
O1 C72 H72B 110.5 . . ?
O1 C72 C71 106.3(3) . . ?
H72A C72 H72B 108.7 . . ?
C71 C72 H72A 110.5 . . ?
C71 C72 H72B 110.5 . . ?
C58 C63 H63 107.9 . . ?
C58 C63 C65 112.5(3) . . ?
C58 C63 C64 110.1(3) . . ?
C65 C63 H63 107.9 . . ?
C64 C63 H63 107.9 . . ?
C64 C63 C65 110.4(3) . . ?
C61 C60 C59 120.2(3) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C69 H69A 110.5 . . ?
O1 C69 H69B 110.5 . . ?
O1 C69 C70 106.3(3) . . ?
H69A C69 H69B 108.7 . . ?
C70 C69 H69A 110.5 . . ?
C70 C69 H69B 110.5 . . ?
C69 C70 H70A 110.8 . . ?
C69 C70 H70B 110.8 . . ?
H70A C70 H70B 108.9 . . ?
C71 C70 C69 104.6(3) . . ?
C71 C70 H70A 110.8 . . ?
C71 C70 H70B 110.8 . . ?
C72 C71 H71A 111.0 . . ?
C72 C71 H71B 111.0 . . ?
C70 C71 C72 104.0(3) . . ?
C70 C71 H71A 111.0 . . ?
C70 C71 H71B 111.0 . . ?
H71A C71 H71B 109.0 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C73 C74 169.5(9) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_trans_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2325048'
loop_
_audit_author_name
_audit_author_address
'Hideki Sugimoto'
;Osaka University
Japan
;
_audit_update_record             
;
2024-01-12 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;
_audit_creation_date             2022-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H84 Cl2 N2 O Sn, C2 H3 N, C4 O'
_chemical_formula_sum            'C76 H87 Cl2 N3 O2 Sn'
_chemical_formula_weight         1264.07
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   17.3591(7)
_cell_length_b                   18.5527(9)
_cell_length_c                   22.2644(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.496(7)
_cell_angle_gamma                90
_cell_volume                     6875.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    95647
_cell_measurement_temperature    115
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            65637
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.201
_diffrn_ambient_temperature      115
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'R-AXIS RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13387
_reflns_number_total             15700
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.668
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         15700
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.070
_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)+(0.0447P)²+12.9486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1162
_refine_special_details          ?
_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: C73(0.75) C75(0.25)
3.a Ternary CH refined with riding coordinates:
 C49(H49), C52(H52), C22(H22), C19(H19), C64(H64), C34(H34), C31(H31), C61(H61)
3.b Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C12(H12), C8(H8), C38(H38), C42(H42), C10(H10), C40(H40),
 C17(H17), C47(H47), C45(H45), C59(H59), C46(H46), C16(H16), C15(H15), C29(H29),
  C58(H58), C28(H28), C57(H57), C27(H27)
3.d Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C51(H51A,H51B,H51C), C21(H21A,H21B,H21C), C50(H50A,H50B,
 H50C), C20(H20A,H20B,H20C), C66(H66A,H66B,H66C), C65(H65A,H65B,H65C), C35(H35A,
 H35B,H35C), C53(H53A,H53B,H53C), C24(H24A,H24B,H24C), C36(H36A,H36B,H36C),
 C32(H32A,H32B,H32C), C77(H77A,H77B,H77C), C23(H23A,H23B,H23C), C33(H33A,H33B,
 H33C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.72277(2) 0.37406(2) 0.61577(2) 0.02284(6) Uani 1 1 d . . . . .
Cl2 Cl 0.68423(5) 0.60250(4) 0.35960(3) 0.03503(16) Uani 1 1 d . . . . .
Cl1 Cl 0.59178(6) 0.46008(4) 0.29828(3) 0.04311(19) Uani 1 1 d . . . . .
O1 O 0.84288(12) 0.31489(11) 0.60126(10) 0.0313(4) Uani 1 1 d . . . . .
N2 N 0.75238(12) 0.46597(11) 0.57157(9) 0.0191(4) Uani 1 1 d . . . . .
N1 N 0.66857(12) 0.35172(11) 0.52070(9) 0.0198(4) Uani 1 1 d . . . . .
C37 C 0.81163(14) 0.51452(12) 0.60439(11) 0.0176(5) Uani 1 1 d . . . . .
C5 C 0.72018(15) 0.52820(13) 0.46884(11) 0.0199(5) Uani 1 1 d . . . . .
H5 H 0.747902 0.570613 0.486898 0.024 Uiso 1 1 calc R . . . .
C6 C 0.71903(14) 0.46853(13) 0.50673(11) 0.0174(4) Uani 1 1 d . . . . .
C43 C 0.99828(15) 0.61187(13) 0.59109(11) 0.0200(5) Uani 1 1 d . . . . .
C39 C 0.93305(14) 0.58502(13) 0.61742(11) 0.0183(5) Uani 1 1 d . . . . .
C2 C 0.63718(16) 0.40555(14) 0.41489(12) 0.0228(5) Uani 1 1 d . . . . .
H2 H 0.608450 0.363921 0.396041 0.027 Uiso 1 1 calc R . . . .
C12 C 0.59027(14) 0.24817(14) 0.53253(11) 0.0203(5) Uani 1 1 d . . . . .
H12 H 0.576672 0.272841 0.565499 0.024 Uiso 1 1 calc R . . . .
C7 C 0.63820(14) 0.28267(13) 0.50029(11) 0.0187(5) Uani 1 1 d . . . . .
C41 C 0.87472(15) 0.57519(13) 0.70348(11) 0.0192(5) Uani 1 1 d . . . . .
C8 C 0.65851(14) 0.24498(13) 0.45235(11) 0.0194(5) Uani 1 1 d . . . . .
H8 H 0.692351 0.267061 0.430829 0.023 Uiso 1 1 calc R . . . .
C9 C 0.62964(14) 0.17551(13) 0.43590(11) 0.0193(5) Uani 1 1 d . . . . .
C44 C 1.06895(16) 0.57155(14) 0.59985(12) 0.0230(5) Uani 1 1 d . . . . .
C38 C 0.87296(14) 0.54083(13) 0.58093(11) 0.0183(5) Uani 1 1 d . . . . .
H38 H 0.873578 0.528405 0.539672 0.022 Uiso 1 1 calc R . . . .
C42 C 0.81384(14) 0.53254(13) 0.66634(11) 0.0182(5) Uani 1 1 d . . . . .
H42 H 0.772784 0.515125 0.683096 0.022 Uiso 1 1 calc R . . . .
C1 C 0.67512(14) 0.40595(13) 0.47926(11) 0.0183(5) Uani 1 1 d . . . . .
C10 C 0.58126(15) 0.14233(13) 0.46806(12) 0.0211(5) Uani 1 1 d . . . . .
H10 H 0.561171 0.095141 0.456631 0.025 Uiso 1 1 calc R . . . .
C40 C 0.93393(15) 0.60254(13) 0.67860(11) 0.0194(5) Uani 1 1 d . . . . .
H40 H 0.974782 0.633030 0.703223 0.023 Uiso 1 1 calc R . . . .
C14 C 0.72070(15) 0.08957(14) 0.40176(12) 0.0223(5) Uani 1 1 d . . . . .
C55 C 0.87951(15) 0.58847(14) 0.77111(11) 0.0223(5) Uani 1 1 d . . . . .
C49 C 1.08294(16) 0.50136(15) 0.63679(13) 0.0264(5) Uani 1 1 d . . . . .
H49 H 1.033808 0.491384 0.650393 0.032 Uiso 1 1 calc R . . . .
C52 C 0.91216(17) 0.72258(14) 0.54931(12) 0.0257(5) Uani 1 1 d . . . . .
H52 H 0.878555 0.699352 0.573675 0.031 Uiso 1 1 calc R . . . .
C18 C 0.60743(16) 0.14256(14) 0.32226(12) 0.0236(5) Uani 1 1 d . . . . .
C48 C 0.98769(16) 0.67730(14) 0.55822(12) 0.0236(5) Uani 1 1 d . . . . .
C22 C 0.53371(17) 0.19131(15) 0.30358(13) 0.0282(6) Uani 1 1 d . . . . .
H22 H 0.539812 0.227982 0.337535 0.034 Uiso 1 1 calc R . . . .
C60 C 0.93196(16) 0.54604(14) 0.81702(12) 0.0250(5) Uani 1 1 d . . . . .
C17 C 0.62883(19) 0.10194(16) 0.27659(13) 0.0315(6) Uani 1 1 d . . . . .
H17 H 0.597968 0.105705 0.233998 0.038 Uiso 1 1 calc R . . . .
C4 C 0.68110(16) 0.52635(14) 0.40470(12) 0.0230(5) Uani 1 1 d . . . . .
C13 C 0.65317(15) 0.13521(13) 0.38519(11) 0.0196(5) Uani 1 1 d . . . . .
C11 C 0.56212(15) 0.17834(14) 0.51721(12) 0.0219(5) Uani 1 1 d . . . . .
C30 C 0.54851(19) 0.09117(16) 0.59995(13) 0.0313(6) Uani 1 1 d . . . . .
C25 C 0.51250(17) 0.14246(14) 0.55409(13) 0.0256(6) Uani 1 1 d . . . . .
C47 C 1.04817(18) 0.70057(16) 0.53264(13) 0.0310(6) Uani 1 1 d . . . . .
H47 H 1.041645 0.744602 0.509969 0.037 Uiso 1 1 calc R . . . .
C19 C 0.77181(16) 0.08123(15) 0.46959(13) 0.0273(6) Uani 1 1 d . . . . .
H19 H 0.751950 0.116814 0.495487 0.033 Uiso 1 1 calc R . . . .
C45 C 1.12814(17) 0.59687(16) 0.57354(13) 0.0296(6) Uani 1 1 d . . . . .
H45 H 1.176214 0.569994 0.578947 0.036 Uiso 1 1 calc R . . . .
C3 C 0.64086(17) 0.46518(15) 0.37805(12) 0.0254(5) Uani 1 1 d . . . . .
C59 C 0.93689(19) 0.55882(16) 0.88005(13) 0.0320(6) Uani 1 1 d . . . . .
H59 H 0.972350 0.530680 0.911730 0.038 Uiso 1 1 calc R . . . .
C46 C 1.11757(18) 0.66040(17) 0.53984(14) 0.0331(6) Uani 1 1 d . . . . .
H46 H 1.157789 0.676553 0.521618 0.040 Uiso 1 1 calc R . . . .
C16 C 0.69452(19) 0.05634(16) 0.29283(14) 0.0329(6) Uani 1 1 d . . . . .
H16 H 0.708186 0.028788 0.261367 0.039 Uiso 1 1 calc R . . . .
C64 C 0.97926(17) 0.48415(16) 0.79980(13) 0.0294(6) Uani 1 1 d . . . . .
H64 H 0.981957 0.492845 0.756112 0.035 Uiso 1 1 calc R . . . .
C34 C 0.6378(2) 0.07440(18) 0.61547(15) 0.0388(7) Uani 1 1 d . . . . .
H34 H 0.655403 0.085056 0.577342 0.047 Uiso 1 1 calc R . . . .
C15 C 0.74046(17) 0.05056(15) 0.35452(13) 0.0285(6) Uani 1 1 d . . . . .
H15 H 0.786005 0.019701 0.364908 0.034 Uiso 1 1 calc R . . . .
C54 C 0.86289(18) 0.72421(17) 0.48058(14) 0.0328(6) Uani 1 1 d . . . . .
H54A H 0.896250 0.742469 0.455037 0.049 Uiso 1 1 calc GR . . . .
H54B H 0.816294 0.755839 0.475670 0.049 Uiso 1 1 calc GR . . . .
H54C H 0.844512 0.675369 0.466909 0.049 Uiso 1 1 calc GR . . . .
C51 C 1.09400(19) 0.43848(16) 0.59567(15) 0.0336(6) Uani 1 1 d . . . . .
H51A H 1.046387 0.434286 0.559472 0.050 Uiso 1 1 calc GR . . . .
H51B H 1.101226 0.393734 0.620027 0.050 Uiso 1 1 calc GR . . . .
H51C H 1.141462 0.447112 0.581151 0.050 Uiso 1 1 calc GR . . . .
C56 C 0.83187(18) 0.64185(16) 0.78769(13) 0.0316(6) Uani 1 1 d . . . . .
C29 C 0.5015(2) 0.05871(19) 0.63384(14) 0.0410(8) Uani 1 1 d . . . . .
H29 H 0.524636 0.023275 0.664463 0.049 Uiso 1 1 calc R . . . .
C26 C 0.43148(18) 0.16180(16) 0.54313(14) 0.0322(6) Uani 1 1 d . . . . .
C76 C 0.8419(2) 0.22813(18) 0.79011(16) 0.0405(7) Uani 1 1 d . . . . .
C21 C 0.7627(2) 0.00621(18) 0.49452(15) 0.0394(7) Uani 1 1 d . . . . .
H21A H 0.706025 -0.002715 0.491277 0.059 Uiso 1 1 calc GR . . . .
H21B H 0.794575 0.002921 0.538489 0.059 Uiso 1 1 calc GR . . . .
H21C H 0.781666 -0.029850 0.469846 0.059 Uiso 1 1 calc GR . . . .
C58 C 0.8911(2) 0.61160(18) 0.89670(14) 0.0403(8) Uani 1 1 d . . . . .
H58 H 0.895463 0.619879 0.939650 0.048 Uiso 1 1 calc R . . . .
C50 C 1.1540(2) 0.50788(18) 0.69585(15) 0.0393(7) Uani 1 1 d . . . . .
H50A H 1.202894 0.519044 0.683983 0.059 Uiso 1 1 calc GR . . . .
H50B H 1.161170 0.462226 0.718926 0.059 Uiso 1 1 calc GR . . . .
H50C H 1.143436 0.546532 0.722454 0.059 Uiso 1 1 calc GR . . . .
C28 C 0.4216(2) 0.0776(2) 0.62336(16) 0.0477(9) Uani 1 1 d . . . . .
H28 H 0.390281 0.055116 0.646813 0.057 Uiso 1 1 calc R . . . .
C70 C 0.92138(19) 0.34695(18) 0.62848(16) 0.0380(7) Uani 1 1 d . . . . .
H70A H 0.918365 0.384833 0.659050 0.046 Uiso 1 1 calc R . . . .
H70B H 0.941949 0.368760 0.595478 0.046 Uiso 1 1 calc R . . . .
C67 C 0.8480(2) 0.23742(17) 0.60958(17) 0.0444(8) Uani 1 1 d . . . . .
H67A H 0.819396 0.212653 0.570186 0.053 Uiso 1 1 calc R . . . .
H67B H 0.823812 0.222462 0.642874 0.053 Uiso 1 1 calc R . . . .
C57 C 0.8389(2) 0.65239(19) 0.85130(15) 0.0411(8) Uani 1 1 d . . . . .
H57 H 0.807158 0.688278 0.863316 0.049 Uiso 1 1 calc R . . . .
C20 C 0.86024(18) 0.09798(19) 0.47688(16) 0.0400(7) Uani 1 1 d . . . . .
H20A H 0.882169 0.062054 0.453936 0.060 Uiso 1 1 calc GR . . . .
H20B H 0.890365 0.096550 0.521346 0.060 Uiso 1 1 calc GR . . . .
H20C H 0.864864 0.146066 0.460017 0.060 Uiso 1 1 calc GR . . . .
N3 N 0.8926(2) 0.2130(2) 0.77072(17) 0.0634(10) Uani 1 1 d . . . . .
C31 C 0.39171(19) 0.21811(18) 0.49461(17) 0.0407(8) Uani 1 1 d . . . . .
H31 H 0.430218 0.230500 0.470239 0.049 Uiso 1 1 calc R . . . .
C66 C 0.9337(2) 0.41336(17) 0.79952(15) 0.0389(7) Uani 1 1 d . . . . .
H66A H 0.928955 0.403902 0.841621 0.058 Uiso 1 1 calc GR . . . .
H66B H 0.963112 0.373787 0.786856 0.058 Uiso 1 1 calc GR . . . .
H66C H 0.879993 0.417108 0.769907 0.058 Uiso 1 1 calc GR . . . .
C27 C 0.3875(2) 0.1287(2) 0.57910(17) 0.0441(8) Uani 1 1 d . . . . .
H27 H 0.332820 0.141714 0.572845 0.053 Uiso 1 1 calc R . . . .
C65 C 1.0655(2) 0.4787(2) 0.84201(17) 0.0462(8) Uani 1 1 d . . . . .
H65A H 1.092553 0.525204 0.842665 0.069 Uiso 1 1 calc GR . . . .
H65B H 1.094283 0.441466 0.825848 0.069 Uiso 1 1 calc GR . . . .
H65C H 1.064857 0.466094 0.884613 0.069 Uiso 1 1 calc GR . . . .
C68 C 0.9357(2) 0.2192(2) 0.62771(17) 0.0479(9) Uani 1 1 d . . . . .
H68A H 0.953906 0.208866 0.590281 0.057 Uiso 1 1 calc R . . . .
H68B H 0.947441 0.176972 0.656034 0.057 Uiso 1 1 calc R . . . .
C69 C 0.9754(2) 0.2861(2) 0.66068(18) 0.0470(8) Uani 1 1 d . . . . .
H69A H 1.030170 0.291715 0.656060 0.056 Uiso 1 1 calc R . . . .
H69B H 0.978960 0.284364 0.705823 0.056 Uiso 1 1 calc R . . . .
C35 C 0.6851(2) 0.1242(2) 0.66814(18) 0.0528(10) Uani 1 1 d . . . . .
H35A H 0.673057 0.174600 0.655699 0.079 Uiso 1 1 calc GR . . . .
H35B H 0.742792 0.115497 0.675936 0.079 Uiso 1 1 calc GR . . . .
H35C H 0.669663 0.114448 0.706403 0.079 Uiso 1 1 calc GR . . . .
C53 C 0.9322(2) 0.79914(18) 0.57478(17) 0.0453(8) Uani 1 1 d . . . . .
H53A H 0.959608 0.796957 0.619771 0.068 Uiso 1 1 calc GR . . . .
H53B H 0.882516 0.827022 0.567814 0.068 Uiso 1 1 calc GR . . . .
H53C H 0.967392 0.822387 0.553057 0.068 Uiso 1 1 calc GR . . . .
C24 C 0.4584(2) 0.1474(2) 0.3010(2) 0.0511(9) Uani 1 1 d . . . . .
H24A H 0.449192 0.112225 0.266884 0.077 Uiso 1 1 calc GR . . . .
H24B H 0.412019 0.179768 0.293676 0.077 Uiso 1 1 calc GR . . . .
H24C H 0.465650 0.122070 0.340869 0.077 Uiso 1 1 calc GR . . . .
C36 C 0.6585(3) -0.0040(2) 0.6333(2) 0.0602(10) Uani 1 1 d . . . . .
H36A H 0.645592 -0.014980 0.672390 0.090 Uiso 1 1 calc GR . . . .
H36B H 0.715978 -0.011925 0.639072 0.090 Uiso 1 1 calc GR . . . .
H36C H 0.627273 -0.035520 0.599880 0.090 Uiso 1 1 calc GR . . . .
O2 O 0.5862(3) 0.4532(3) 0.6141(2) 0.1037(13) Uiso 1 1 d . . . . .
C61 C 0.7738(2) 0.6877(2) 0.73923(16) 0.0453(8) Uani 1 1 d . . . . .
H61 H 0.773633 0.669003 0.697066 0.054 Uiso 1 1 calc R . . . .
C32 C 0.3143(2) 0.1905(2) 0.44825(19) 0.0545(10) Uani 1 1 d . . . . .
H32A H 0.326643 0.148863 0.425496 0.082 Uiso 1 1 calc GR . . . .
H32B H 0.290553 0.228807 0.418457 0.082 Uiso 1 1 calc GR . . . .
H32C H 0.276192 0.176095 0.471152 0.082 Uiso 1 1 calc GR . . . .
C77 C 0.7756(3) 0.2475(3) 0.8141(2) 0.0607(11) Uani 1 1 d . . . . .
H77A H 0.736444 0.275998 0.782613 0.091 Uiso 1 1 calc GR . . . .
H77B H 0.795558 0.276069 0.852388 0.091 Uiso 1 1 calc GR . . . .
H77C H 0.749686 0.203685 0.823460 0.091 Uiso 1 1 calc GR . . . .
C23 C 0.5245(3) 0.2321(3) 0.2428(2) 0.0636(12) Uani 1 1 d . . . . .
H23A H 0.572905 0.260761 0.246043 0.095 Uiso 1 1 calc GR . . . .
H23B H 0.477753 0.264070 0.234922 0.095 Uiso 1 1 calc GR . . . .
H23C H 0.516842 0.197696 0.208170 0.095 Uiso 1 1 calc GR . . . .
C33 C 0.3747(2) 0.2869(2) 0.5263(2) 0.0644(12) Uani 1 1 d . . . . .
H33A H 0.338549 0.275909 0.551780 0.097 Uiso 1 1 calc GR . . . .
H33B H 0.349501 0.322554 0.494299 0.097 Uiso 1 1 calc GR . . . .
H33C H 0.425303 0.306347 0.553186 0.097 Uiso 1 1 calc GR . . . .
C62 C 0.7976(4) 0.7648(3) 0.7419(2) 0.101(2) Uani 1 1 d . . . . .
H62A H 0.805902 0.782987 0.784544 0.151 Uiso 1 1 calc GR . . . .
H62B H 0.754978 0.792643 0.712834 0.151 Uiso 1 1 calc GR . . . .
H62C H 0.847503 0.769542 0.729928 0.151 Uiso 1 1 calc GR . . . .
C74 C 0.5865(4) 0.5163(4) 0.6290(3) 0.104(2) Uiso 1 1 d . . . . .
C63 C 0.6875(3) 0.6797(4) 0.7450(4) 0.111(2) Uani 1 1 d . . . . .
H63A H 0.674989 0.628497 0.747366 0.166 Uiso 1 1 calc GR . . . .
H63B H 0.649371 0.701279 0.708206 0.166 Uiso 1 1 calc GR . . . .
H63C H 0.683572 0.704335 0.782907 0.166 Uiso 1 1 calc GR . . . .
C72 C 0.5351(5) 0.5344(5) 0.5290(4) 0.136(3) Uiso 1 1 d . . . . .
C71 C 0.5094(6) 0.4515(6) 0.5430(5) 0.160(4) Uiso 1 1 d . . . . .
C73 C 0.5892(7) 0.5700(7) 0.5961(6) 0.135(4) Uiso 0.75 1 d . . P . .
C75 C 0.5762(14) 0.6106(13) 0.6273(11) 0.080(6) Uiso 0.25 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.457(2) . ?
Sn01 N2 2.104(2) . ?
Sn01 N1 2.099(2) . ?
Cl2 C4 1.743(3) . ?
Cl1 C3 1.741(3) . ?
O1 C70 1.452(4) . ?
O1 C67 1.449(4) . ?
N2 C37 1.406(3) . ?
N2 C6 1.395(3) . ?
N1 C7 1.411(3) . ?
N1 C1 1.391(3) . ?
C37 C38 1.400(3) . ?
C37 C42 1.409(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(3) . ?
C5 C4 1.397(3) . ?
C6 C1 1.428(3) . ?
C43 C39 1.500(3) . ?
C43 C44 1.402(4) . ?
C43 C48 1.402(4) . ?
C39 C38 1.393(3) . ?
C39 C40 1.396(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.397(3) . ?
C2 C3 1.389(4) . ?
C12 H12 0.9500 . ?
C12 C7 1.399(3) . ?
C12 C11 1.392(3) . ?
C7 C8 1.402(3) . ?
C41 C42 1.389(3) . ?
C41 C40 1.394(3) . ?
C41 C55 1.505(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(3) . ?
C9 C10 1.392(3) . ?
C9 C13 1.504(3) . ?
C44 C49 1.522(4) . ?
C44 C45 1.400(4) . ?
C38 H38 0.9500 . ?
C42 H42 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.400(3) . ?
C40 H40 0.9500 . ?
C14 C13 1.408(4) . ?
C14 C19 1.527(4) . ?
C14 C15 1.397(4) . ?
C55 C60 1.402(4) . ?
C55 C56 1.405(4) . ?
C49 H49 1.0000 . ?
C49 C51 1.528(4) . ?
C49 C50 1.531(4) . ?
C52 H52 1.0000 . ?
C52 C48 1.522(4) . ?
C52 C54 1.527(4) . ?
C52 C53 1.532(4) . ?
C18 C22 1.525(4) . ?
C18 C17 1.398(4) . ?
C18 C13 1.407(4) . ?
C48 C47 1.397(4) . ?
C22 H22 1.0000 . ?
C22 C24 1.528(5) . ?
C22 C23 1.519(4) . ?
C60 C59 1.402(4) . ?
C60 C64 1.523(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(4) . ?
C4 C3 1.376(4) . ?
C11 C25 1.504(3) . ?
C30 C25 1.406(4) . ?
C30 C34 1.522(4) . ?
C30 C29 1.395(4) . ?
C25 C26 1.404(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.387(4) . ?
C19 H19 1.0000 . ?
C19 C21 1.523(4) . ?
C19 C20 1.529(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(4) . ?
C59 H59 0.9500 . ?
C59 C58 1.377(5) . ?
C46 H46 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.383(4) . ?
C64 H64 1.0000 . ?
C64 C66 1.532(4) . ?
C64 C65 1.528(4) . ?
C34 H34 1.0000 . ?
C34 C35 1.535(5) . ?
C34 C36 1.524(5) . ?
C15 H15 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C56 C57 1.400(4) . ?
C56 C61 1.512(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.385(5) . ?
C26 C31 1.520(5) . ?
C26 C27 1.397(4) . ?
C76 N3 1.121(4) . ?
C76 C77 1.446(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C57 1.376(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C27 1.375(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C69 1.512(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.499(5) . ?
C57 H57 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.532(5) . ?
C31 C33 1.527(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C27 H27 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.505(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O2 C74 1.217(8) . ?
O2 C71 1.755(11) . ?
C61 H61 1.0000 . ?
C61 C62 1.484(6) . ?
C61 C63 1.546(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C74 C73 1.245(13) . ?
C74 C75 1.76(2) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C72 C72 1.972(18) 3_666 ?
C72 C71 1.591(12) 3_666 ?
C72 C71 1.657(12) . ?
C72 C73 1.659(14) . ?
C73 C75 1.09(2) . ?

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
N2 Sn01 O1 88.36(7) . . ?
N1 Sn01 O1 86.17(8) . . ?
N1 Sn01 N2 77.73(8) . . ?
C70 O1 Sn01 119.53(17) . . ?
C67 O1 Sn01 116.76(19) . . ?
C67 O1 C70 109.7(2) . . ?
C37 N2 Sn01 121.06(15) . . ?
C6 N2 Sn01 115.26(15) . . ?
C6 N2 C37 122.9(2) . . ?
C7 N1 Sn01 121.58(16) . . ?
C1 N1 Sn01 115.36(15) . . ?
C1 N1 C7 122.4(2) . . ?
N2 C37 C42 118.2(2) . . ?
C38 C37 N2 123.4(2) . . ?
C38 C37 C42 118.1(2) . . ?
C6 C5 H5 119.6 . . ?
C6 C5 C4 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
N2 C6 C5 125.4(2) . . ?
N2 C6 C1 115.5(2) . . ?
C5 C6 C1 118.9(2) . . ?
C44 C43 C39 119.7(2) . . ?
C48 C43 C39 119.3(2) . . ?
C48 C43 C44 120.9(2) . . ?
C38 C39 C43 119.4(2) . . ?
C38 C39 C40 120.3(2) . . ?
C40 C39 C43 120.2(2) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C3 C2 C1 120.9(2) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C7 121.2(2) . . ?
C12 C7 N1 118.2(2) . . ?
C12 C7 C8 118.5(2) . . ?
C8 C7 N1 123.1(2) . . ?
C42 C41 C40 119.5(2) . . ?
C42 C41 C55 120.4(2) . . ?
C40 C41 C55 120.0(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(2) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C13 120.2(2) . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 C13 119.9(2) . . ?
C43 C44 C49 122.0(2) . . ?
C45 C44 C43 118.7(2) . . ?
C45 C44 C49 119.3(2) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.7(2) . . ?
C39 C38 H38 119.7 . . ?
C37 C42 H42 119.3 . . ?
C41 C42 C37 121.5(2) . . ?
C41 C42 H42 119.3 . . ?
N1 C1 C6 116.0(2) . . ?
N1 C1 C2 125.0(2) . . ?
C2 C1 C6 118.9(2) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.8(2) . . ?
C41 C40 H40 120.1 . . ?
C13 C14 C19 121.8(2) . . ?
C15 C14 C13 118.6(2) . . ?
C15 C14 C19 119.6(2) . . ?
C60 C55 C41 118.5(2) . . ?
C60 C55 C56 120.9(2) . . ?
C56 C55 C41 120.6(2) . . ?
C44 C49 H49 107.6 . . ?
C44 C49 C51 110.9(2) . . ?
C44 C49 C50 111.3(2) . . ?
C51 C49 H49 107.6 . . ?
C51 C49 C50 111.5(2) . . ?
C50 C49 H49 107.6 . . ?
C48 C52 H52 107.8 . . ?
C48 C52 C54 111.0(2) . . ?
C48 C52 C53 111.5(2) . . ?
C54 C52 H52 107.8 . . ?
C54 C52 C53 110.9(2) . . ?
C53 C52 H52 107.8 . . ?
C17 C18 C22 119.8(2) . . ?
C17 C18 C13 118.7(2) . . ?
C13 C18 C22 121.4(2) . . ?
C43 C48 C52 121.7(2) . . ?
C47 C48 C43 118.5(3) . . ?
C47 C48 C52 119.7(2) . . ?
C18 C22 H22 107.3 . . ?
C18 C22 C24 109.7(2) . . ?
C24 C22 H22 107.3 . . ?
C23 C22 C18 114.0(3) . . ?
C23 C22 H22 107.3 . . ?
C23 C22 C24 111.1(3) . . ?
C55 C60 C64 121.7(2) . . ?
C59 C60 C55 118.5(3) . . ?
C59 C60 C64 119.7(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C5 C4 Cl2 118.9(2) . . ?
C3 C4 Cl2 121.0(2) . . ?
C3 C4 C5 120.1(2) . . ?
C14 C13 C9 119.1(2) . . ?
C18 C13 C9 120.2(2) . . ?
C18 C13 C14 120.8(2) . . ?
C12 C11 C10 119.4(2) . . ?
C12 C11 C25 119.6(2) . . ?
C10 C11 C25 121.0(2) . . ?
C25 C30 C34 121.2(2) . . ?
C29 C30 C25 118.5(3) . . ?
C29 C30 C34 120.2(3) . . ?
C30 C25 C11 119.4(2) . . ?
C26 C25 C11 119.5(3) . . ?
C26 C25 C30 121.1(3) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 C48 121.0(3) . . ?
C46 C47 H47 119.5 . . ?
C14 C19 H19 107.7 . . ?
C14 C19 C20 111.6(2) . . ?
C21 C19 C14 111.2(2) . . ?
C21 C19 H19 107.7 . . ?
C21 C19 C20 110.6(3) . . ?
C20 C19 H19 107.7 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.9(3) . . ?
C46 C45 H45 119.6 . . ?
C2 C3 Cl1 117.9(2) . . ?
C4 C3 Cl1 121.8(2) . . ?
C4 C3 C2 120.3(2) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 C60 120.9(3) . . ?
C58 C59 H59 119.5 . . ?
C47 C46 H46 120.1 . . ?
C45 C46 C47 119.9(3) . . ?
C45 C46 H46 120.1 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C60 C64 H64 107.5 . . ?
C60 C64 C66 109.4(2) . . ?
C60 C64 C65 113.5(3) . . ?
C66 C64 H64 107.5 . . ?
C65 C64 H64 107.5 . . ?
C65 C64 C66 111.1(3) . . ?
C30 C34 H34 107.7 . . ?
C30 C34 C35 109.9(3) . . ?
C30 C34 C36 113.8(3) . . ?
C35 C34 H34 107.7 . . ?
C36 C34 H34 107.7 . . ?
C36 C34 C35 109.9(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C55 C56 C61 122.1(2) . . ?
C57 C56 C55 118.4(3) . . ?
C57 C56 C61 119.5(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 C30 120.8(3) . . ?
C28 C29 H29 119.6 . . ?
C25 C26 C31 122.0(3) . . ?
C27 C26 C25 118.2(3) . . ?
C27 C26 C31 119.9(3) . . ?
N3 C76 C77 179.0(4) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C59 C58 H58 119.9 . . ?
C57 C58 C59 120.2(3) . . ?
C57 C58 H58 119.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28 119.9 . . ?
O1 C70 H70A 110.6 . . ?
O1 C70 H70B 110.6 . . ?
O1 C70 C69 105.9(3) . . ?
H70A C70 H70B 108.7 . . ?
C69 C70 H70A 110.6 . . ?
C69 C70 H70B 110.6 . . ?
O1 C67 H67A 110.5 . . ?
O1 C67 H67B 110.5 . . ?
O1 C67 C68 106.2(3) . . ?
H67A C67 H67B 108.7 . . ?
C68 C67 H67A 110.5 . . ?
C68 C67 H67B 110.5 . . ?
C56 C57 H57 119.5 . . ?
C58 C57 C56 121.1(3) . . ?
C58 C57 H57 119.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C31 H31 107.8 . . ?
C26 C31 C32 112.5(3) . . ?
C26 C31 C33 110.7(3) . . ?
C32 C31 H31 107.8 . . ?
C33 C31 H31 107.8 . . ?
C33 C31 C32 110.1(3) . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.3 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C68 H68A 111.0 . . ?
C67 C68 H68B 111.0 . . ?
C67 C68 C69 103.6(3) . . ?
H68A C68 H68B 109.0 . . ?
C69 C68 H68A 111.0 . . ?
C69 C68 H68B 111.0 . . ?
C70 C69 H69A 110.9 . . ?
C70 C69 H69B 110.9 . . ?
C68 C69 C70 104.4(3) . . ?
C68 C69 H69A 110.9 . . ?
C68 C69 H69B 110.9 . . ?
H69A C69 H69B 108.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C74 O2 C71 101.9(6) . . ?
C56 C61 H61 107.4 . . ?
C56 C61 C63 110.6(4) . . ?
C62 C61 C56 113.1(3) . . ?
C62 C61 H61 107.4 . . ?
C62 C61 C63 110.7(4) . . ?
C63 C61 H61 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O2 C74 C73 127.4(9) . . ?
O2 C74 C75 163.7(10) . . ?
C73 C74 C75 38.1(9) . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C71 C72 C72 51.1(5) . 3_666 ?
C71 C72 C72 54.2(6) 3_666 3_666 ?
C71 C72 C71 105.3(8) 3_666 . ?
C71 C72 C73 146.1(10) 3_666 . ?
C71 C72 C73 108.3(9) . . ?
C73 C72 C72 159.0(10) . 3_666 ?
C72 C71 O2 158.8(8) 3_666 . ?
C72 C71 O2 88.7(7) . . ?
C72 C71 C72 74.7(8) 3_666 . ?
C74 C73 C72 96.1(9) . . ?
C75 C73 C74 97.3(16) . . ?
C75 C73 C72 133.0(17) . . ?
C73 C75 C74 44.6(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
