#------------------------------------------------------------------------------
#$Date: 2025-07-06 20:17:09 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300994 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/81/7718130.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7718130
loop_
_publ_author_name
'Sugimoto, Hideki'
'Yoneda, Akira'
'Yano, Mayuka'
'Sato, Kazunobu'
'Shiota, Yoshihito'
'Miyanishi, Mayuko'
'Yoshizawa, Kazunari'
'Itoh, Shinobu'
_publ_section_title
;
 Redox-active tin(II) complexes with sterically demanding
 o-phenylenediamido ligands and their reactivity with organic
 azides.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5025
_journal_page_last               5034
_journal_paper_doi               10.1039/d5dt00100e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C72 H90 N2 O Sn, 2(C2 H3 N)'
_chemical_formula_sum            'C76 H96 N4 O Sn'
_chemical_formula_weight         1200.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-01-12 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.608(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0941(9)
_cell_length_b                   18.8683(11)
_cell_length_c                   22.2358(12)
_cell_measurement_reflns_used    57625
_cell_measurement_temperature    115
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6872.7(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      115.0
_diffrn_detector                 'Image Plate'
_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_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_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.416
_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_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
_refine_diff_density_max         1.654
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.084
_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_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0534
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12087
_reflns_number_total             15674
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00100e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7718127--7718131.cif.'
_cod_database_code               7718130
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.921
_shelx_estimated_absorpt_t_min   0.819
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn01 Sn 0.72279(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 . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn01 O1 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 . . ?
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 . ?
