#------------------------------------------------------------------------------
#$Date: 2023-09-27 02:05:22 +0300 (Wed, 27 Sep 2023) $
#$Revision: 286546 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714023.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_7714023
loop_
_publ_author_name
'Guthardt, Robin'
'Jacob, Hannes Lukas'
'Bruhn, Clemens'
'Siemeling, Ulrich'
_publ_section_title
;
 A complete series of N-heterocyclic tetrylenes (Si -- Pb) with a
 1,1’-ferrocenediyl backbone enabled by 1,3,2-diazaborolyl
 N-substituents
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02684A
_journal_year                    2023
_chemical_formula_moiety         'C62 H80 B2 Fe N6 Sn'
_chemical_formula_sum            'C62 H80 B2 Fe N6 Sn'
_chemical_formula_weight         1105.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-01
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-08-16 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                109.087(2)
_cell_angle_beta                 100.421(3)
_cell_angle_gamma                94.724(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6958(3)
_cell_length_b                   14.2662(4)
_cell_length_c                   20.2598(6)
_cell_measurement_reflns_used    29494
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.43
_cell_measurement_theta_min      3.32
_cell_volume                     2839.77(15)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details
;
 1542 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22454
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.923
_diffrn_reflns_theta_min         3.317
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.870
_exptl_absorpt_correction_T_max  0.8124
_exptl_absorpt_correction_T_min  0.2061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.838
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         10527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0462
_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)+(0.0702P)²+5.5468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1230
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9237
_reflns_number_total             10527
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02684a2.cif
_cod_data_source_block           sv1140
_cod_database_code               7714023
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.892
_shelx_estimated_absorpt_t_min   0.333
_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. Uiso/Uaniso restraints and constraints
Uanis(C35) = Uanis(C36) = Uanis(C34)
3.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C31(H31), C34(H34), C45(H45), C48(H48), C57(H57), C60(H60)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C27(H27), C28(H28), C29(H29), C37(H37),
  C38(H38), C41(H41), C42(H42), C43(H43), C53(H53), C54(H54), C55(H55)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.21623(2) 0.55212(2) 0.77644(2) 0.02258(9) Uani 1 1 d . . . . .
Fe1 Fe 0.42452(5) 0.56061(4) 0.63427(3) 0.01714(12) Uani 1 1 d . . . . .
N1 N 0.3170(3) 0.6788(2) 0.76767(15) 0.0185(6) Uani 1 1 d . . . . .
N2 N 0.2458(3) 0.4334(2) 0.69007(15) 0.0184(6) Uani 1 1 d . . . . .
N3 N 0.3516(3) 0.8755(2) 0.81250(15) 0.0204(6) Uani 1 1 d . . . . .
N4 N 0.3158(3) 0.8031(2) 0.89354(15) 0.0227(6) Uani 1 1 d . . . . .
N5 N 0.0408(3) 0.3093(2) 0.67385(15) 0.0202(6) Uani 1 1 d . . . . .
N6 N 0.2118(3) 0.2379(2) 0.63769(15) 0.0188(6) Uani 1 1 d . . . . .
C1 C 0.3851(3) 0.6782(2) 0.71311(18) 0.0189(7) Uani 1 1 d . . . . .
C2 C 0.5214(3) 0.6808(3) 0.72092(19) 0.0224(7) Uani 1 1 d . . . . .
H2 H 0.5801 0.6788 0.7615 0.027 Uiso 1 1 calc R U . . .
C3 C 0.5536(3) 0.6870(3) 0.6565(2) 0.0240(7) Uani 1 1 d . . . . .
H3 H 0.6372 0.6895 0.6469 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4378(3) 0.6885(2) 0.60943(18) 0.0219(7) Uani 1 1 d . . . . .
H4 H 0.4309 0.6928 0.5631 0.026 Uiso 1 1 calc R U . . .
C5 C 0.3344(3) 0.6827(2) 0.64403(18) 0.0213(7) Uani 1 1 d . . . . .
H5 H 0.2465 0.6820 0.6245 0.026 Uiso 1 1 calc R U . . .
C6 C 0.3295(3) 0.4378(2) 0.64354(18) 0.0192(7) Uani 1 1 d . . . . .
C7 C 0.4648(4) 0.4357(3) 0.6564(2) 0.0265(8) Uani 1 1 d . . . . .
H7 H 0.5174 0.4345 0.6991 0.032 Uiso 1 1 calc R U . . .
C8 C 0.5069(4) 0.4359(3) 0.5931(2) 0.0316(9) Uani 1 1 d . . . . .
H8 H 0.5924 0.4340 0.5864 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3990(4) 0.4395(3) 0.5422(2) 0.0291(8) Uani 1 1 d . . . . .
H9 H 0.3998 0.4414 0.4958 0.035 Uiso 1 1 calc R U . . .
C10 C 0.2888(4) 0.4398(2) 0.57309(19) 0.0238(7) Uani 1 1 d . . . . .
H10 H 0.2033 0.4410 0.5505 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3549(4) 0.9502(3) 0.8783(2) 0.0257(8) Uani 1 1 d . . . . .
H11 H 0.3705 1.0203 0.8876 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3329(4) 0.9083(3) 0.9264(2) 0.0257(8) Uani 1 1 d . . . . .
H12 H 0.3295 0.9437 0.9746 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3725(3) 0.9057(2) 0.75368(19) 0.0208(7) Uani 1 1 d . . . . .
C14 C 0.4969(3) 0.9447(2) 0.75416(19) 0.0226(7) Uani 1 1 d . . . . .
C15 C 0.5141(4) 0.9760(3) 0.6970(2) 0.0274(8) Uani 1 1 d . . . . .
H15 H 0.5976 1.0032 0.6960 0.033 Uiso 1 1 calc R U . . .
C16 C 0.4113(4) 0.9677(3) 0.6422(2) 0.0305(8) Uani 1 1 d . . . . .
H16 H 0.4248 0.9888 0.6038 0.037 Uiso 1 1 calc R U . . .
C17 C 0.2889(4) 0.9290(3) 0.6428(2) 0.0291(8) Uani 1 1 d . . . . .
H17 H 0.2190 0.9237 0.6048 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2668(4) 0.8979(3) 0.6984(2) 0.0253(7) Uani 1 1 d . . . . .
C19 C 0.6113(4) 0.9584(3) 0.8153(2) 0.0261(8) Uani 1 1 d . . . . .
H19 H 0.5866 0.9177 0.8441 0.031 Uiso 1 1 calc R U . . .
C20 C 0.7311(4) 0.9239(3) 0.7891(2) 0.0349(9) Uani 1 1 d . . . . .
H20A H 0.7098 0.8541 0.7562 0.052 Uiso 1 1 calc R U . . .
H20B H 0.7991 0.9289 0.8301 0.052 Uiso 1 1 calc R U . . .
H20C H 0.7609 0.9667 0.7640 0.052 Uiso 1 1 calc R U . . .
C21 C 0.6449(4) 1.0690(3) 0.8644(2) 0.0347(9) Uani 1 1 d . . . . .
H21A H 0.6701 1.1101 0.8372 0.052 Uiso 1 1 calc R U . . .
H21B H 0.7163 1.0762 0.9045 0.052 Uiso 1 1 calc R U . . .
H21C H 0.5697 1.0911 0.8830 0.052 Uiso 1 1 calc R U . . .
C22 C 0.1314(4) 0.8592(3) 0.7009(2) 0.0316(8) Uani 1 1 d . . . . .
H22 H 0.1375 0.8038 0.7209 0.038 Uiso 1 1 calc R U . . .
C23 C 0.0757(4) 0.9420(4) 0.7514(3) 0.0475(11) Uani 1 1 d . . . . .
H23A H 0.1315 0.9655 0.7994 0.071 Uiso 1 1 calc R U . . .
H23B H -0.0105 0.9154 0.7533 0.071 Uiso 1 1 calc R U . . .
H23C H 0.0703 0.9980 0.7336 0.071 Uiso 1 1 calc R U . . .
C24 C 0.0392(4) 0.8171(3) 0.6279(3) 0.0436(11) Uani 1 1 d . . . . .
H24A H 0.0228 0.8716 0.6096 0.065 Uiso 1 1 calc R U . . .
H24B H -0.0420 0.7851 0.6323 0.065 Uiso 1 1 calc R U . . .
H24C H 0.0775 0.7673 0.5946 0.065 Uiso 1 1 calc R U . . .
C25 C 0.2893(4) 0.7382(3) 0.93193(18) 0.0249(7) Uani 1 1 d . . . . .
C26 C 0.3845(4) 0.6833(3) 0.95014(19) 0.0292(8) Uani 1 1 d . . . . .
C27 C 0.3531(5) 0.6149(3) 0.9828(2) 0.0392(10) Uani 1 1 d . . . . .
H27 H 0.4144 0.5747 0.9939 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2334(5) 0.6052(3) 0.9993(2) 0.0464(12) Uani 1 1 d . . . . .
H28 H 0.2137 0.5589 1.0219 0.056 Uiso 1 1 calc R U . . .
C29 C 0.1431(5) 0.6622(3) 0.9829(2) 0.0433(11) Uani 1 1 d . . . . .
H29 H 0.0619 0.6549 0.9950 0.052 Uiso 1 1 calc R U . . .
C30 C 0.1679(4) 0.7303(3) 0.9490(2) 0.0307(8) Uani 1 1 d . . . . .
C31 C 0.5178(4) 0.6995(3) 0.9361(2) 0.0316(8) Uani 1 1 d . . . . .
H31 H 0.5075 0.7069 0.8880 0.038 Uiso 1 1 calc R U . . .
C32 C 0.5956(4) 0.7974(3) 0.9920(3) 0.0425(10) Uani 1 1 d . . . . .
H32A H 0.5502 0.8537 0.9903 0.064 Uiso 1 1 calc R U . . .
H32B H 0.6806 0.8081 0.9817 0.064 Uiso 1 1 calc R U . . .
H32C H 0.6056 0.7927 1.0399 0.064 Uiso 1 1 calc R U . . .
C33 C 0.5951(5) 0.6131(4) 0.9352(3) 0.0529(13) Uani 1 1 d . . . . .
H33A H 0.6156 0.6094 0.9833 0.079 Uiso 1 1 calc R U . . .
H33B H 0.6750 0.6251 0.9199 0.079 Uiso 1 1 calc R U . . .
H33C H 0.5440 0.5497 0.9017 0.079 Uiso 1 1 calc R U . . .
C34 C 0.0656(6) 0.7905(5) 0.9285(3) 0.0705(10) Uani 1 1 d . . . . .
H34 H 0.1127 0.8531 0.9272 0.085 Uiso 1 1 calc R U . . .
C35 C -0.0122(6) 0.7373(5) 0.8563(3) 0.0705(10) Uani 1 1 d . . . . .
H35A H 0.0429 0.7036 0.8251 0.106 Uiso 1 1 calc R U . . .
H35B H -0.0526 0.7853 0.8375 0.106 Uiso 1 1 calc R U . . .
H35C H -0.0790 0.6872 0.8579 0.106 Uiso 1 1 calc R U . . .
C36 C -0.0116(6) 0.8233(5) 0.9848(3) 0.0705(10) Uani 1 1 d . . . . .
H36A H -0.0720 0.7658 0.9819 0.106 Uiso 1 1 calc R U . . .
H36B H -0.0595 0.8758 0.9769 0.106 Uiso 1 1 calc R U . . .
H36C H 0.0464 0.8497 1.0323 0.106 Uiso 1 1 calc R U . . .
C37 C 0.0069(3) 0.2044(3) 0.6448(2) 0.0254(7) Uani 1 1 d . . . . .
H37 H -0.0746 0.1686 0.6410 0.031 Uiso 1 1 calc R U . . .
C38 C 0.1070(3) 0.1626(3) 0.6233(2) 0.0247(7) Uani 1 1 d . . . . .
H38 H 0.1071 0.0927 0.6017 0.030 Uiso 1 1 calc R U . . .
C39 C -0.0439(3) 0.3704(3) 0.70886(19) 0.0227(7) Uani 1 1 d . . . . .
C40 C -0.0665(3) 0.3624(3) 0.7730(2) 0.0259(7) Uani 1 1 d . . . . .
C41 C -0.1531(4) 0.4201(3) 0.8053(2) 0.0307(8) Uani 1 1 d . . . . .
H41 H -0.1720 0.4147 0.8481 0.037 Uiso 1 1 calc R U . . .
C42 C -0.2118(4) 0.4846(3) 0.7761(2) 0.0350(9) Uani 1 1 d . . . . .
H42 H -0.2710 0.5226 0.7987 0.042 Uiso 1 1 calc R U . . .
C43 C -0.1844(4) 0.4940(3) 0.7141(2) 0.0320(8) Uani 1 1 d . . . . .
H43 H -0.2233 0.5400 0.6951 0.038 Uiso 1 1 calc R U . . .
C44 C -0.1005(3) 0.4368(3) 0.6791(2) 0.0261(8) Uani 1 1 d . . . . .
C45 C 0.0003(4) 0.2953(3) 0.8081(2) 0.0307(8) Uani 1 1 d . . . . .
H45 H 0.0584 0.2615 0.7773 0.037 Uiso 1 1 calc R U . . .
C46 C 0.0843(4) 0.3568(4) 0.8821(2) 0.0415(10) Uani 1 1 d . . . . .
H46A H 0.1507 0.4041 0.8773 0.062 Uiso 1 1 calc R U . . .
H46B H 0.1251 0.3116 0.9037 0.062 Uiso 1 1 calc R U . . .
H46C H 0.0306 0.3941 0.9128 0.062 Uiso 1 1 calc R U . . .
C47 C -0.0957(4) 0.2128(3) 0.8127(3) 0.0391(10) Uani 1 1 d . . . . .
H47A H -0.1525 0.2436 0.8439 0.059 Uiso 1 1 calc R U . . .
H47B H -0.0487 0.1685 0.8326 0.059 Uiso 1 1 calc R U . . .
H47C H -0.1473 0.1738 0.7648 0.059 Uiso 1 1 calc R U . . .
C48 C -0.0719(4) 0.4454(3) 0.6102(2) 0.0347(9) Uani 1 1 d . . . . .
H48 H 0.0201 0.4368 0.6112 0.042 Uiso 1 1 calc R U . . .
C49 C -0.0865(6) 0.5477(5) 0.6035(3) 0.0610(15) Uani 1 1 d . . . . .
H49A H -0.1778 0.5548 0.5951 0.091 Uiso 1 1 calc R U . . .
H49B H -0.0511 0.5532 0.5633 0.091 Uiso 1 1 calc R U . . .
H49C H -0.0399 0.6009 0.6479 0.091 Uiso 1 1 calc R U . . .
C50 C -0.1528(5) 0.3604(5) 0.5450(3) 0.0577(15) Uani 1 1 d . . . . .
H50A H -0.1357 0.2957 0.5489 0.087 Uiso 1 1 calc R U . . .
H50B H -0.1304 0.3657 0.5014 0.087 Uiso 1 1 calc R U . . .
H50C H -0.2442 0.3652 0.5429 0.087 Uiso 1 1 calc R U . . .
C51 C 0.3385(3) 0.2155(2) 0.63266(19) 0.0192(7) Uani 1 1 d . . . . .
C52 C 0.4311(3) 0.2359(2) 0.69655(19) 0.0217(7) Uani 1 1 d . . . . .
C53 C 0.5572(4) 0.2218(3) 0.6914(2) 0.0278(8) Uani 1 1 d . . . . .
H53 H 0.6217 0.2363 0.7338 0.033 Uiso 1 1 calc R U . . .
C54 C 0.5895(4) 0.1870(3) 0.6253(2) 0.0286(8) Uani 1 1 d . . . . .
H54 H 0.6763 0.1802 0.6227 0.034 Uiso 1 1 calc R U . . .
C55 C 0.4960(3) 0.1623(3) 0.5632(2) 0.0249(7) Uani 1 1 d . . . . .
H55 H 0.5187 0.1358 0.5182 0.030 Uiso 1 1 calc R U . . .
C56 C 0.3684(3) 0.1756(2) 0.56531(19) 0.0202(7) Uani 1 1 d . . . . .
C57 C 0.3949(4) 0.2711(3) 0.7690(2) 0.0276(8) Uani 1 1 d . . . . .
H57 H 0.3337 0.3203 0.7681 0.033 Uiso 1 1 calc R U . . .
C58 C 0.3257(4) 0.1826(3) 0.7823(2) 0.0360(9) Uani 1 1 d . . . . .
H58A H 0.2493 0.1511 0.7436 0.054 Uiso 1 1 calc R U . . .
H58B H 0.2996 0.2070 0.8282 0.054 Uiso 1 1 calc R U . . .
H58C H 0.3839 0.1334 0.7836 0.054 Uiso 1 1 calc R U . . .
C59 C 0.5101(5) 0.3234(3) 0.8317(2) 0.0424(10) Uani 1 1 d . . . . .
H59A H 0.5639 0.2737 0.8392 0.064 Uiso 1 1 calc R U . . .
H59B H 0.4792 0.3551 0.8752 0.064 Uiso 1 1 calc R U . . .
H59C H 0.5609 0.3746 0.8209 0.064 Uiso 1 1 calc R U . . .
C60 C 0.2663(3) 0.1452(2) 0.49585(18) 0.0212(7) Uani 1 1 d . . . . .
H60 H 0.1891 0.1771 0.5070 0.025 Uiso 1 1 calc R U . . .
C61 C 0.3115(4) 0.1800(3) 0.4391(2) 0.0262(8) Uani 1 1 d . . . . .
H61A H 0.3371 0.2530 0.4584 0.039 Uiso 1 1 calc R U . . .
H61B H 0.2412 0.1618 0.3967 0.039 Uiso 1 1 calc R U . . .
H61C H 0.3850 0.1475 0.4260 0.039 Uiso 1 1 calc R U . . .
C62 C 0.2255(4) 0.0312(3) 0.4653(2) 0.0306(8) Uani 1 1 d . . . . .
H62A H 0.1573 0.0133 0.4220 0.046 Uiso 1 1 calc R U . . .
H62B H 0.1936 0.0089 0.5010 0.046 Uiso 1 1 calc R U . . .
H62C H 0.2996 -0.0016 0.4535 0.046 Uiso 1 1 calc R U . . .
B1 B 0.3266(4) 0.7780(3) 0.8199(2) 0.0208(8) Uani 1 1 d . . . . .
B2 B 0.1719(4) 0.3340(3) 0.6694(2) 0.0176(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -6 5 0.0170
0 1 -1 0.0550
6 -1 -3 0.1080
-6 1 3 0.1330
0 1 4 0.0080
0 -2 -7 0.0160
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 Sn1 N1 103.39(11) . . ?
C1 Fe1 C2 41.15(14) . . ?
C1 Fe1 C3 69.24(13) . . ?
C1 Fe1 C4 69.13(13) . . ?
C1 Fe1 C8 155.79(16) . . ?
C1 Fe1 C9 160.55(15) . . ?
C1 Fe1 C10 122.21(14) . . ?
C2 Fe1 C3 41.12(14) . . ?
C2 Fe1 C4 68.97(14) . . ?
C2 Fe1 C8 121.87(16) . . ?
C4 Fe1 C3 40.78(14) . . ?
C4 Fe1 C8 126.75(15) . . ?
C5 Fe1 C1 41.18(14) . . ?
C5 Fe1 C2 69.09(14) . . ?
C5 Fe1 C3 68.84(14) . . ?
C5 Fe1 C4 40.83(14) . . ?
C5 Fe1 C6 118.27(14) . . ?
C5 Fe1 C7 153.94(14) . . ?
C5 Fe1 C8 162.64(16) . . ?
C5 Fe1 C9 124.61(16) . . ?
C5 Fe1 C10 105.77(15) . . ?
C6 Fe1 C1 104.13(13) . . ?
C6 Fe1 C2 122.76(14) . . ?
C6 Fe1 C3 161.43(15) . . ?
C6 Fe1 C4 154.74(14) . . ?
C6 Fe1 C7 41.11(14) . . ?
C6 Fe1 C8 69.00(14) . . ?
C6 Fe1 C9 69.19(14) . . ?
C6 Fe1 C10 40.99(14) . . ?
C7 Fe1 C1 118.57(15) . . ?
C7 Fe1 C2 106.49(15) . . ?
C7 Fe1 C3 125.62(15) . . ?
C7 Fe1 C4 163.54(15) . . ?
C7 Fe1 C8 41.16(15) . . ?
C7 Fe1 C9 69.12(16) . . ?
C7 Fe1 C10 69.03(16) . . ?
C8 Fe1 C3 109.57(15) . . ?
C9 Fe1 C2 157.65(15) . . ?
C9 Fe1 C3 122.58(15) . . ?
C9 Fe1 C4 108.71(15) . . ?
C9 Fe1 C8 40.57(17) . . ?
C10 Fe1 C2 159.68(14) . . ?
C10 Fe1 C3 157.13(15) . . ?
C10 Fe1 C4 120.77(15) . . ?
C10 Fe1 C8 68.61(16) . . ?
C10 Fe1 C9 41.05(14) . . ?
C1 N1 Sn1 125.7(2) . . ?
C1 N1 B1 112.7(3) . . ?
B1 N1 Sn1 121.6(2) . . ?
C6 N2 Sn1 127.2(2) . . ?
C6 N2 B2 112.3(3) . . ?
B2 N2 Sn1 120.4(2) . . ?
C11 N3 C13 118.5(3) . . ?
C11 N3 B1 108.5(3) . . ?
C13 N3 B1 133.0(3) . . ?
C12 N4 C25 121.2(3) . . ?
C12 N4 B1 109.3(3) . . ?
C25 N4 B1 129.5(3) . . ?
C37 N5 C39 120.3(3) . . ?
C37 N5 B2 108.1(3) . . ?
C39 N5 B2 131.0(3) . . ?
C38 N6 C51 122.2(3) . . ?
C38 N6 B2 108.0(3) . . ?
C51 N6 B2 128.8(3) . . ?
N1 C1 Fe1 130.1(2) . . ?
N1 C1 C2 124.9(3) . . ?
N1 C1 C5 127.5(3) . . ?
C2 C1 Fe1 69.6(2) . . ?
C5 C1 Fe1 69.14(19) . . ?
C5 C1 C2 107.5(3) . . ?
Fe1 C2 H2 126.7 . . ?
C1 C2 Fe1 69.21(19) . . ?
C1 C2 H2 126.1 . . ?
C1 C2 C3 107.9(3) . . ?
C3 C2 Fe1 69.6(2) . . ?
C3 C2 H2 126.1 . . ?
Fe1 C3 H3 126.7 . . ?
C2 C3 Fe1 69.30(19) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 Fe1 69.59(19) . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 H3 126.0 . . ?
Fe1 C4 H4 127.0 . . ?
C3 C4 Fe1 69.63(19) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 Fe1 68.97(19) . . ?
C5 C4 C3 108.0(3) . . ?
C5 C4 H4 126.0 . . ?
Fe1 C5 H5 126.0 . . ?
C1 C5 Fe1 69.68(19) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 Fe1 70.20(19) . . ?
C4 C5 C1 108.6(3) . . ?
C4 C5 H5 125.7 . . ?
N2 C6 Fe1 128.7(2) . . ?
N2 C6 C7 127.4(3) . . ?
N2 C6 C10 124.6(3) . . ?
C7 C6 Fe1 69.53(19) . . ?
C10 C6 Fe1 69.74(19) . . ?
C10 C6 C7 108.0(3) . . ?
Fe1 C7 H7 126.1 . . ?
C6 C7 Fe1 69.36(19) . . ?
C6 C7 H7 126.2 . . ?
C6 C7 C8 107.6(3) . . ?
C8 C7 Fe1 69.9(2) . . ?
C8 C7 H7 126.2 . . ?
Fe1 C8 H8 127.3 . . ?
C7 C8 Fe1 68.9(2) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 Fe1 69.5(2) . . ?
C9 C8 C7 108.3(3) . . ?
C9 C8 H8 125.8 . . ?
Fe1 C9 H9 126.3 . . ?
C8 C9 Fe1 69.9(2) . . ?
C8 C9 H9 126.1 . . ?
C8 C9 C10 107.9(3) . . ?
C10 C9 Fe1 69.3(2) . . ?
C10 C9 H9 126.1 . . ?
Fe1 C10 H10 126.8 . . ?
C6 C10 Fe1 69.27(19) . . ?
C6 C10 C9 108.2(3) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 Fe1 69.6(2) . . ?
C9 C10 H10 125.9 . . ?
N3 C11 H11 124.9 . . ?
C12 C11 N3 110.1(3) . . ?
C12 C11 H11 124.9 . . ?
N4 C12 H12 125.7 . . ?
C11 C12 N4 108.7(3) . . ?
C11 C12 H12 125.7 . . ?
C14 C13 N3 118.9(3) . . ?
C14 C13 C18 121.8(3) . . ?
C18 C13 N3 119.3(3) . . ?
C13 C14 C15 117.7(3) . . ?
C13 C14 C19 122.5(3) . . ?
C15 C14 C19 119.7(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C22 120.6(3) . . ?
C17 C18 C13 118.3(3) . . ?
C17 C18 C22 121.0(3) . . ?
C14 C19 H19 108.2 . . ?
C14 C19 C20 112.9(3) . . ?
C14 C19 C21 110.3(3) . . ?
C20 C19 H19 108.2 . . ?
C20 C19 C21 108.8(3) . . ?
C21 C19 H19 108.2 . . ?
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 . . ?
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 . . ?
C18 C22 H22 107.7 . . ?
C18 C22 C23 110.5(3) . . ?
C23 C22 H22 107.7 . . ?
C24 C22 C18 113.7(4) . . ?
C24 C22 H22 107.7 . . ?
C24 C22 C23 109.4(3) . . ?
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 . . ?
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 . . ?
C26 C25 N4 118.8(3) . . ?
C26 C25 C30 122.3(3) . . ?
C30 C25 N4 118.9(3) . . ?
C25 C26 C31 120.9(3) . . ?
C27 C26 C25 117.8(4) . . ?
C27 C26 C31 121.2(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.5(4) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 C34 121.5(4) . . ?
C29 C30 C25 117.2(4) . . ?
C29 C30 C34 121.3(5) . . ?
C26 C31 H31 107.7 . . ?
C26 C31 C32 110.1(3) . . ?
C26 C31 C33 114.4(4) . . ?
C32 C31 H31 107.7 . . ?
C32 C31 C33 108.9(4) . . ?
C33 C31 H31 107.7 . . ?
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 . . ?
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 . . ?
C30 C34 H34 106.5 . . ?
C35 C34 C30 111.3(5) . . ?
C35 C34 H34 106.5 . . ?
C35 C34 C36 114.1(6) . . ?
C36 C34 C30 111.5(5) . . ?
C36 C34 H34 106.5 . . ?
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 . . ?
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 . . ?
N5 C37 H37 125.2 . . ?
C38 C37 N5 109.6(3) . . ?
C38 C37 H37 125.2 . . ?
N6 C38 H38 125.1 . . ?
C37 C38 N6 109.7(3) . . ?
C37 C38 H38 125.1 . . ?
C40 C39 N5 118.3(3) . . ?
C44 C39 N5 119.6(3) . . ?
C44 C39 C40 122.1(3) . . ?
C39 C40 C45 122.5(3) . . ?
C41 C40 C39 117.6(4) . . ?
C41 C40 C45 119.9(3) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.3(4) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.1(4) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.9(4) . . ?
C44 C43 H43 119.6 . . ?
C39 C44 C48 120.9(3) . . ?
C43 C44 C39 118.0(3) . . ?
C43 C44 C48 121.1(3) . . ?
C40 C45 H45 107.5 . . ?
C40 C45 C46 111.3(3) . . ?
C40 C45 C47 111.9(3) . . ?
C46 C45 H45 107.5 . . ?
C46 C45 C47 110.8(3) . . ?
C47 C45 H45 107.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48 106.9 . . ?
C44 C48 C49 113.5(4) . . ?
C44 C48 C50 110.8(4) . . ?
C49 C48 H48 106.9 . . ?
C50 C48 H48 106.9 . . ?
C50 C48 C49 111.4(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 N6 118.3(3) . . ?
C56 C51 N6 120.1(3) . . ?
C56 C51 C52 121.6(3) . . ?
C51 C52 C57 121.1(3) . . ?
C53 C52 C51 118.1(3) . . ?
C53 C52 C57 120.8(3) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.9(3) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.2(3) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.4 . . ?
C54 C55 C56 121.2(3) . . ?
C56 C55 H55 119.4 . . ?
C51 C56 C60 122.0(3) . . ?
C55 C56 C51 117.9(3) . . ?
C55 C56 C60 120.1(3) . . ?
C52 C57 H57 107.9 . . ?
C52 C57 C58 110.4(3) . . ?
C52 C57 C59 113.5(3) . . ?
C58 C57 H57 107.9 . . ?
C59 C57 H57 107.9 . . ?
C59 C57 C58 109.1(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60 108.1 . . ?
C56 C60 C61 112.6(3) . . ?
C56 C60 C62 110.5(3) . . ?
C61 C60 H60 108.1 . . ?
C61 C60 C62 109.3(3) . . ?
C62 C60 H60 108.1 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N1 B1 N3 129.4(3) . . ?
N1 B1 N4 127.2(3) . . ?
N4 B1 N3 103.4(3) . . ?
N5 B2 N2 127.6(3) . . ?
N5 B2 N6 104.5(3) . . ?
N6 B2 N2 127.9(3) . . ?
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 2.102(3) . ?
Sn1 N2 2.092(3) . ?
Fe1 C1 2.038(3) . ?
Fe1 C2 2.043(4) . ?
Fe1 C3 2.047(3) . ?
Fe1 C4 2.047(3) . ?
Fe1 C5 2.031(3) . ?
Fe1 C6 2.032(3) . ?
Fe1 C7 2.034(3) . ?
Fe1 C8 2.047(4) . ?
Fe1 C9 2.042(4) . ?
Fe1 C10 2.038(3) . ?
N1 C1 1.427(4) . ?
N1 B1 1.445(5) . ?
N2 C6 1.425(4) . ?
N2 B2 1.456(5) . ?
N3 C11 1.401(4) . ?
N3 C13 1.440(4) . ?
N3 B1 1.455(5) . ?
N4 C12 1.409(4) . ?
N4 C25 1.432(4) . ?
N4 B1 1.446(5) . ?
N5 C37 1.405(4) . ?
N5 C39 1.429(4) . ?
N5 B2 1.444(5) . ?
N6 C38 1.405(4) . ?
N6 C51 1.431(4) . ?
N6 B2 1.447(4) . ?
C1 C2 1.434(5) . ?
C1 C5 1.431(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.437(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.426(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.422(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.428(5) . ?
C6 C10 1.425(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.435(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.418(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.431(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.342(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(5) . ?
C13 C18 1.409(5) . ?
C14 C15 1.406(5) . ?
C14 C19 1.524(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(5) . ?
C18 C22 1.523(5) . ?
C19 H19 1.0000 . ?
C19 C20 1.531(6) . ?
C19 C21 1.536(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.529(6) . ?
C22 C24 1.522(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.403(6) . ?
C25 C30 1.408(5) . ?
C26 C27 1.397(5) . ?
C26 C31 1.518(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(6) . ?
C30 C34 1.526(7) . ?
C31 H31 1.0000 . ?
C31 C32 1.536(6) . ?
C31 C33 1.537(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.462(9) . ?
C34 C36 1.501(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.340(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.402(5) . ?
C39 C44 1.402(5) . ?
C40 C41 1.399(5) . ?
C40 C45 1.518(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.396(5) . ?
C44 C48 1.520(5) . ?
C45 H45 1.0000 . ?
C45 C46 1.533(6) . ?
C45 C47 1.535(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C49 1.528(7) . ?
C48 C50 1.527(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.408(5) . ?
C51 C56 1.403(5) . ?
C52 C53 1.398(5) . ?
C52 C57 1.521(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.380(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.400(5) . ?
C56 C60 1.526(5) . ?
C57 H57 1.0000 . ?
C57 C58 1.534(5) . ?
C57 C59 1.533(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 1.0000 . ?
C60 C61 1.527(5) . ?
C60 C62 1.531(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 N1 C1 Fe1 -7.1(4) . . . . ?
Sn1 N1 C1 C2 -98.9(3) . . . . ?
Sn1 N1 C1 C5 86.3(4) . . . . ?
Sn1 N1 B1 N3 -157.1(3) . . . . ?
Sn1 N1 B1 N4 24.3(5) . . . . ?
Sn1 N2 C6 Fe1 -11.0(4) . . . . ?
Sn1 N2 C6 C7 81.7(4) . . . . ?
Sn1 N2 C6 C10 -101.7(4) . . . . ?
Sn1 N2 B2 N5 33.3(5) . . . . ?
Sn1 N2 B2 N6 -148.9(3) . . . . ?
Fe1 C1 C2 C3 59.0(2) . . . . ?
Fe1 C1 C5 C4 -59.6(2) . . . . ?
Fe1 C2 C3 C4 59.0(2) . . . . ?
Fe1 C3 C4 C5 58.4(2) . . . . ?
Fe1 C4 C5 C1 59.3(2) . . . . ?
Fe1 C6 C7 C8 -59.6(2) . . . . ?
Fe1 C6 C10 C9 58.9(2) . . . . ?
Fe1 C7 C8 C9 -58.5(3) . . . . ?
Fe1 C8 C9 C10 -59.2(2) . . . . ?
Fe1 C9 C10 C6 -58.7(2) . . . . ?
N1 C1 C2 Fe1 125.3(3) . . . . ?
N1 C1 C2 C3 -175.6(3) . . . . ?
N1 C1 C5 Fe1 -125.2(3) . . . . ?
N1 C1 C5 C4 175.2(3) . . . . ?
N2 C6 C7 Fe1 -123.7(3) . . . . ?
N2 C6 C7 C8 176.7(3) . . . . ?
N2 C6 C10 Fe1 123.7(3) . . . . ?
N2 C6 C10 C9 -177.4(3) . . . . ?
N3 C11 C12 N4 0.8(4) . . . . ?
N3 C13 C14 C15 -178.4(3) . . . . ?
N3 C13 C14 C19 -1.2(5) . . . . ?
N3 C13 C18 C17 178.9(3) . . . . ?
N3 C13 C18 C22 0.8(5) . . . . ?
N4 C25 C26 C27 -175.3(3) . . . . ?
N4 C25 C26 C31 5.9(5) . . . . ?
N4 C25 C30 C29 176.6(3) . . . . ?
N4 C25 C30 C34 -1.0(6) . . . . ?
N5 C37 C38 N6 0.5(4) . . . . ?
N5 C39 C40 C41 -177.8(3) . . . . ?
N5 C39 C40 C45 3.0(5) . . . . ?
N5 C39 C44 C43 178.9(3) . . . . ?
N5 C39 C44 C48 -0.5(5) . . . . ?
N6 C51 C52 C53 -174.8(3) . . . . ?
N6 C51 C52 C57 5.9(5) . . . . ?
N6 C51 C56 C55 175.1(3) . . . . ?
N6 C51 C56 C60 -6.0(5) . . . . ?
C1 N1 B1 N3 24.5(5) . . . . ?
C1 N1 B1 N4 -154.1(3) . . . . ?
C1 C2 C3 Fe1 -58.8(2) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C2 C1 C5 Fe1 59.3(2) . . . . ?
C2 C1 C5 C4 -0.3(4) . . . . ?
C2 C3 C4 Fe1 -58.8(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 Fe1 -58.9(2) . . . . ?
C3 C4 C5 C1 0.4(4) . . . . ?
C5 C1 C2 Fe1 -59.0(2) . . . . ?
C5 C1 C2 C3 0.0(4) . . . . ?
C6 N2 B2 N5 -143.9(3) . . . . ?
C6 N2 B2 N6 33.9(5) . . . . ?
C6 C7 C8 Fe1 59.3(2) . . . . ?
C6 C7 C8 C9 0.8(4) . . . . ?
C7 C6 C10 Fe1 -59.2(2) . . . . ?
C7 C6 C10 C9 -0.3(4) . . . . ?
C7 C8 C9 Fe1 58.2(2) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C8 C9 C10 Fe1 59.5(3) . . . . ?
C8 C9 C10 C6 0.8(4) . . . . ?
C10 C6 C7 Fe1 59.4(2) . . . . ?
C10 C6 C7 C8 -0.3(4) . . . . ?
C11 N3 C13 C14 73.9(4) . . . . ?
C11 N3 C13 C18 -104.3(4) . . . . ?
C11 N3 B1 N1 -178.6(4) . . . . ?
C11 N3 B1 N4 0.2(4) . . . . ?
C12 N4 C25 C26 -110.0(4) . . . . ?
C12 N4 C25 C30 71.1(5) . . . . ?
C12 N4 B1 N1 179.1(3) . . . . ?
C12 N4 B1 N3 0.2(4) . . . . ?
C13 N3 C11 C12 179.7(3) . . . . ?
C13 N3 B1 N1 1.0(6) . . . . ?
C13 N3 B1 N4 179.9(3) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C13 C14 C19 C20 136.2(3) . . . . ?
C13 C14 C19 C21 -101.9(4) . . . . ?
C13 C18 C22 C23 79.2(4) . . . . ?
C13 C18 C22 C24 -157.3(3) . . . . ?
C14 C13 C18 C17 0.8(5) . . . . ?
C14 C13 C18 C22 -177.4(3) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C15 C14 C19 C20 -46.6(4) . . . . ?
C15 C14 C19 C21 75.4(4) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C16 C17 C18 C13 -0.7(5) . . . . ?
C16 C17 C18 C22 177.5(3) . . . . ?
C17 C18 C22 C23 -98.9(4) . . . . ?
C17 C18 C22 C24 24.6(5) . . . . ?
C18 C13 C14 C15 -0.3(5) . . . . ?
C18 C13 C14 C19 177.0(3) . . . . ?
C19 C14 C15 C16 -177.7(3) . . . . ?
C25 N4 C12 C11 -179.3(3) . . . . ?
C25 N4 B1 N1 -2.3(6) . . . . ?
C25 N4 B1 N3 178.8(3) . . . . ?
C25 C26 C27 C28 -2.7(6) . . . . ?
C25 C26 C31 C32 76.2(4) . . . . ?
C25 C26 C31 C33 -160.8(4) . . . . ?
C25 C30 C34 C35 87.2(7) . . . . ?
C25 C30 C34 C36 -144.1(5) . . . . ?
C26 C25 C30 C29 -2.3(5) . . . . ?
C26 C25 C30 C34 -179.9(4) . . . . ?
C26 C27 C28 C29 0.7(7) . . . . ?
C27 C26 C31 C32 -102.5(4) . . . . ?
C27 C26 C31 C33 20.5(5) . . . . ?
C27 C28 C29 C30 0.6(7) . . . . ?
C28 C29 C30 C25 0.2(6) . . . . ?
C28 C29 C30 C34 177.7(5) . . . . ?
C29 C30 C34 C35 -90.2(6) . . . . ?
C29 C30 C34 C36 38.4(7) . . . . ?
C30 C25 C26 C27 3.5(5) . . . . ?
C30 C25 C26 C31 -175.3(3) . . . . ?
C31 C26 C27 C28 176.1(4) . . . . ?
C37 N5 C39 C40 66.1(4) . . . . ?
C37 N5 C39 C44 -114.6(4) . . . . ?
C37 N5 B2 N2 177.1(3) . . . . ?
C37 N5 B2 N6 -1.1(4) . . . . ?
C38 N6 C51 C52 -105.2(4) . . . . ?
C38 N6 C51 C56 75.6(4) . . . . ?
C38 N6 B2 N2 -176.9(3) . . . . ?
C38 N6 B2 N5 1.3(4) . . . . ?
C39 N5 C37 C38 -172.0(3) . . . . ?
C39 N5 B2 N2 -11.6(6) . . . . ?
C39 N5 B2 N6 170.3(3) . . . . ?
C39 C40 C41 C42 -1.7(6) . . . . ?
C39 C40 C45 C46 117.4(4) . . . . ?
C39 C40 C45 C47 -117.9(4) . . . . ?
C39 C44 C48 C49 -153.2(4) . . . . ?
C39 C44 C48 C50 80.6(4) . . . . ?
C40 C39 C44 C43 -1.9(5) . . . . ?
C40 C39 C44 C48 178.7(3) . . . . ?
C40 C41 C42 C43 -0.6(6) . . . . ?
C41 C40 C45 C46 -61.8(5) . . . . ?
C41 C40 C45 C47 62.8(5) . . . . ?
C41 C42 C43 C44 1.8(6) . . . . ?
C42 C43 C44 C39 -0.6(6) . . . . ?
C42 C43 C44 C48 178.9(4) . . . . ?
C43 C44 C48 C49 27.3(6) . . . . ?
C43 C44 C48 C50 -98.8(5) . . . . ?
C44 C39 C40 C41 3.0(5) . . . . ?
C44 C39 C40 C45 -176.3(3) . . . . ?
C45 C40 C41 C42 177.6(4) . . . . ?
C51 N6 C38 C37 168.4(3) . . . . ?
C51 N6 B2 N2 14.5(6) . . . . ?
C51 N6 B2 N5 -167.4(3) . . . . ?
C51 C52 C53 C54 -1.2(5) . . . . ?
C51 C52 C57 C58 77.1(4) . . . . ?
C51 C52 C57 C59 -160.0(3) . . . . ?
C51 C56 C60 C61 135.9(3) . . . . ?
C51 C56 C60 C62 -101.6(4) . . . . ?
C52 C51 C56 C55 -4.1(5) . . . . ?
C52 C51 C56 C60 174.9(3) . . . . ?
C52 C53 C54 C55 -2.3(5) . . . . ?
C53 C52 C57 C58 -102.3(4) . . . . ?
C53 C52 C57 C59 20.6(5) . . . . ?
C53 C54 C55 C56 2.7(5) . . . . ?
C54 C55 C56 C51 0.4(5) . . . . ?
C54 C55 C56 C60 -178.5(3) . . . . ?
C55 C56 C60 C61 -45.2(4) . . . . ?
C55 C56 C60 C62 77.3(4) . . . . ?
C56 C51 C52 C53 4.4(5) . . . . ?
C56 C51 C52 C57 -174.9(3) . . . . ?
C57 C52 C53 C54 178.1(3) . . . . ?
B1 N1 C1 Fe1 171.3(3) . . . . ?
B1 N1 C1 C2 79.4(4) . . . . ?
B1 N1 C1 C5 -95.4(4) . . . . ?
B1 N3 C11 C12 -0.6(4) . . . . ?
B1 N3 C13 C14 -105.7(4) . . . . ?
B1 N3 C13 C18 76.0(5) . . . . ?
B1 N4 C12 C11 -0.6(4) . . . . ?
B1 N4 C25 C26 71.6(5) . . . . ?
B1 N4 C25 C30 -107.3(4) . . . . ?
B2 N2 C6 Fe1 165.9(3) . . . . ?
B2 N2 C6 C7 -101.3(4) . . . . ?
B2 N2 C6 C10 75.2(4) . . . . ?
B2 N5 C37 C38 0.4(4) . . . . ?
B2 N5 C39 C40 -104.3(4) . . . . ?
B2 N5 C39 C44 74.9(5) . . . . ?
B2 N6 C38 C37 -1.1(4) . . . . ?
B2 N6 C51 C52 62.0(4) . . . . ?
B2 N6 C51 C56 -117.2(4) . . . . ?
