#------------------------------------------------------------------------------
#$Date: 2022-05-18 01:50:56 +0300 (Wed, 18 May 2022) $
#$Revision: 275494 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/02/7710281.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_7710281
loop_
_publ_author_name
'Li, Yuzhu'
'Xi, Jing'
'Ferrando-Soria, Jesús'
'Zhang, Yi-Quan'
'Wang, Wenyuan'
'Song, You'
'Guo, Yan'
'Pardo, Emilio'
'Liu, Xiangyu'
_publ_section_title
;
 Slow magnetic relaxation in a trigonal-planar mononuclear Fe(ii) complex
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00899H
_journal_year                    2022
_chemical_formula_moiety         'C45 H49 Cl2 Fe N2'
_chemical_formula_sum            'C45 H49 Cl2 Fe N2'
_chemical_formula_weight         744.61
_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             2021-08-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-11-04 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                94.765(7)
_cell_angle_beta                 92.058(6)
_cell_angle_gamma                109.136(6)
_cell_formula_units_Z            4
_cell_length_a                   12.604(2)
_cell_length_b                   16.344(3)
_cell_length_c                   20.239(4)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      26.419
_cell_measurement_theta_min      2.305
_cell_volume                     3916.4(12)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      153.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47592
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.466
_diffrn_reflns_theta_min         2.306
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1216 before and 0.0452 after correction.
The Ratio of minimum to maximum transmission is 0.8849.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         16093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0378
_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)+(0.0376P)²+2.2707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0933
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12542
_reflns_number_total             16093
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00899h2.cif
_cod_data_source_block           gy-2
_cod_original_cell_volume        3916.2(12)
_cod_database_code               7710281
_shelx_shelxl_version_number     2018/3
_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   0.947
_shelx_estimated_absorpt_t_min   0.897
_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.a Ternary CH refined with riding coordinates:
 C28(H28), C31(H31), C40(H40), C43(H43), C73(H73), C76(H76), C85(H85), C88(H88)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C25(H25), C26(H26), C36(H36), C37(H37), C38(H38), C50(H50), C51(H51),
 C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
  C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C69(H69), C70(H70),
 C71(H71), C81(H81), C82(H82), C83(H83)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C),
 C78(H78A,H78B,H78C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C89(H89A,H89B,
 H89C), C90(H90A,H90B,H90C)
;
_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
C1 C 0.82683(16) 0.31283(12) 0.83620(9) 0.0159(4) Uani 1 1 d . . . . .
C2 C 0.71808(16) 0.26965(12) 0.86009(9) 0.0165(4) Uani 1 1 d . . . . .
C3 C 0.61673(16) 0.28272(13) 0.84039(9) 0.0175(4) Uani 1 1 d . . . . .
C4 C 0.50975(16) 0.22392(13) 0.86457(10) 0.0183(4) Uani 1 1 d . . . . .
C5 C 0.49341(17) 0.22902(14) 0.93228(10) 0.0246(4) Uani 1 1 d . . . . .
H5 H 0.549856 0.269356 0.962196 0.030 Uiso 1 1 calc R U . . .
C6 C 0.39576(19) 0.17594(16) 0.95659(11) 0.0316(5) Uani 1 1 d . . . . .
H6 H 0.385339 0.179919 1.002855 0.038 Uiso 1 1 calc R U . . .
C7 C 0.31379(18) 0.11727(15) 0.91309(12) 0.0330(5) Uani 1 1 d . . . . .
H7 H 0.246629 0.080805 0.929395 0.040 Uiso 1 1 calc R U . . .
C8 C 0.32939(18) 0.11159(15) 0.84594(12) 0.0310(5) Uani 1 1 d . . . . .
H8 H 0.272991 0.070847 0.816240 0.037 Uiso 1 1 calc R U . . .
C9 C 0.42676(17) 0.16488(14) 0.82142(11) 0.0249(4) Uani 1 1 d . . . . .
H9 H 0.436528 0.160880 0.775079 0.030 Uiso 1 1 calc R U . . .
C10 C 0.71647(16) 0.20309(13) 0.90705(9) 0.0181(4) Uani 1 1 d . . . . .
C11 C 0.65795(19) 0.11466(14) 0.89298(12) 0.0284(5) Uani 1 1 d . . . . .
H11 H 0.614907 0.093762 0.851858 0.034 Uiso 1 1 calc R U . . .
C12 C 0.6619(2) 0.05679(15) 0.93852(13) 0.0395(6) Uani 1 1 d . . . . .
H12 H 0.620714 -0.003387 0.928571 0.047 Uiso 1 1 calc R U . . .
C13 C 0.7248(2) 0.08544(16) 0.99790(12) 0.0381(6) Uani 1 1 d . . . . .
H13 H 0.726518 0.045224 1.028890 0.046 Uiso 1 1 calc R U . . .
C14 C 0.7851(2) 0.17199(16) 1.01241(11) 0.0321(5) Uani 1 1 d . . . . .
H14 H 0.829988 0.191807 1.053027 0.038 Uiso 1 1 calc R U . . .
C15 C 0.78041(18) 0.23071(14) 0.96746(10) 0.0235(4) Uani 1 1 d . . . . .
H15 H 0.821496 0.290813 0.978052 0.028 Uiso 1 1 calc R U . . .
C16 C 0.90810(16) 0.26373(14) 0.83770(10) 0.0208(4) Uani 1 1 d . . . . .
C17 C 0.88089(19) 0.18414(15) 0.79959(10) 0.0275(5) Uani 1 1 d . . . . .
H17 H 0.812866 0.163078 0.772151 0.033 Uiso 1 1 calc R U . . .
C18 C 0.9521(2) 0.13506(18) 0.80120(13) 0.0400(6) Uani 1 1 d . . . . .
H18 H 0.934235 0.081744 0.773661 0.048 Uiso 1 1 calc R U . . .
C19 C 1.0477(2) 0.1634(2) 0.84236(15) 0.0493(8) Uani 1 1 d . . . . .
H19 H 1.095578 0.129176 0.844094 0.059 Uiso 1 1 calc R U . . .
C20 C 1.0751(2) 0.2410(2) 0.88119(16) 0.0516(8) Uani 1 1 d . . . . .
H20 H 1.141502 0.259982 0.910023 0.062 Uiso 1 1 calc R U . . .
C21 C 1.00622(18) 0.29261(16) 0.87879(13) 0.0351(6) Uani 1 1 d . . . . .
H21 H 1.026429 0.347035 0.905096 0.042 Uiso 1 1 calc R U . . .
C22 C 0.96369(16) 0.42828(13) 0.78539(10) 0.0184(4) Uani 1 1 d . . . . .
C23 C 1.04651(16) 0.49496(13) 0.82487(10) 0.0213(4) Uani 1 1 d . . . . .
C24 C 1.14915(18) 0.53447(15) 0.79793(11) 0.0286(5) Uani 1 1 d . . . . .
H24 H 1.206211 0.579780 0.823990 0.034 Uiso 1 1 calc R U . . .
C25 C 1.16938(19) 0.50911(16) 0.73435(12) 0.0345(5) Uani 1 1 d . . . . .
H25 H 1.240059 0.536308 0.717046 0.041 Uiso 1 1 calc R U . . .
C26 C 1.08692(19) 0.44432(16) 0.69607(11) 0.0323(5) Uani 1 1 d . . . . .
H26 H 1.101310 0.427617 0.652118 0.039 Uiso 1 1 calc R U . . .
C27 C 0.98241(18) 0.40234(14) 0.72012(10) 0.0233(4) Uani 1 1 d . . . . .
C28 C 0.89575(19) 0.33274(15) 0.67435(10) 0.0273(5) Uani 1 1 d . . . . .
H28 H 0.827175 0.308034 0.699236 0.033 Uiso 1 1 calc R U . . .
C29 C 0.8625(2) 0.37230(18) 0.61394(11) 0.0378(6) Uani 1 1 d . . . . .
H29A H 0.829211 0.416452 0.628966 0.057 Uiso 1 1 calc R U . . .
H29B H 0.807546 0.326368 0.584170 0.057 Uiso 1 1 calc R U . . .
H29C H 0.929540 0.399317 0.590166 0.057 Uiso 1 1 calc R U . . .
C30 C 0.9399(2) 0.25920(16) 0.65175(11) 0.0358(6) Uani 1 1 d . . . . .
H30A H 1.000281 0.280370 0.621832 0.054 Uiso 1 1 calc R U . . .
H30B H 0.878576 0.210698 0.628323 0.054 Uiso 1 1 calc R U . . .
H30C H 0.969266 0.239321 0.690581 0.054 Uiso 1 1 calc R U . . .
C31 C 1.02976(17) 0.52840(14) 0.89459(10) 0.0240(4) Uani 1 1 d . . . . .
H31 H 0.957984 0.488049 0.909115 0.029 Uiso 1 1 calc R U . . .
C32 C 1.0192(2) 0.61900(15) 0.89493(12) 0.0319(5) Uani 1 1 d . . . . .
H32A H 1.090342 0.660312 0.883324 0.048 Uiso 1 1 calc R U . . .
H32B H 1.001601 0.637561 0.939301 0.048 Uiso 1 1 calc R U . . .
H32C H 0.958738 0.617176 0.862392 0.048 Uiso 1 1 calc R U . . .
C33 C 1.12551(19) 0.53154(16) 0.94455(11) 0.0332(5) Uani 1 1 d . . . . .
H33A H 1.135382 0.474366 0.942309 0.050 Uiso 1 1 calc R U . . .
H33B H 1.107066 0.546973 0.989486 0.050 Uiso 1 1 calc R U . . .
H33C H 1.195358 0.575298 0.933815 0.050 Uiso 1 1 calc R U . . .
C34 C 0.50484(16) 0.34064(13) 0.77012(10) 0.0203(4) Uani 1 1 d . . . . .
C35 C 0.48385(18) 0.31033(14) 0.70229(11) 0.0257(5) Uani 1 1 d . . . . .
C36 C 0.3752(2) 0.29495(16) 0.67422(12) 0.0341(5) Uani 1 1 d . . . . .
H36 H 0.356791 0.271302 0.629150 0.041 Uiso 1 1 calc R U . . .
C37 C 0.2944(2) 0.31353(17) 0.71084(13) 0.0387(6) Uani 1 1 d . . . . .
H37 H 0.220395 0.300659 0.691249 0.046 Uiso 1 1 calc R U . . .
C38 C 0.31978(18) 0.35047(15) 0.77542(12) 0.0323(5) Uani 1 1 d . . . . .
H38 H 0.264334 0.366116 0.799008 0.039 Uiso 1 1 calc R U . . .
C39 C 0.42584(17) 0.36543(13) 0.80697(11) 0.0241(4) Uani 1 1 d . . . . .
C40 C 0.45325(18) 0.41249(15) 0.87624(11) 0.0278(5) Uani 1 1 d . . . . .
H40 H 0.522234 0.403237 0.895327 0.033 Uiso 1 1 calc R U . . .
C41 C 0.3599(2) 0.3817(2) 0.92401(13) 0.0464(7) Uani 1 1 d . . . . .
H41A H 0.294354 0.396708 0.909176 0.070 Uiso 1 1 calc R U . . .
H41B H 0.387237 0.410209 0.968817 0.070 Uiso 1 1 calc R U . . .
H41C H 0.338423 0.318456 0.924588 0.070 Uiso 1 1 calc R U . . .
C42 C 0.4805(2) 0.51021(16) 0.87130(14) 0.0438(7) Uani 1 1 d . . . . .
H42A H 0.543056 0.530612 0.842696 0.066 Uiso 1 1 calc R U . . .
H42B H 0.501736 0.541688 0.915725 0.066 Uiso 1 1 calc R U . . .
H42C H 0.414136 0.520815 0.852311 0.066 Uiso 1 1 calc R U . . .
C43 C 0.57305(19) 0.29441(15) 0.65957(11) 0.0294(5) Uani 1 1 d . . . . .
H43 H 0.648015 0.331906 0.680774 0.035 Uiso 1 1 calc R U . . .
C44 C 0.5635(2) 0.3219(2) 0.58904(12) 0.0503(7) Uani 1 1 d . . . . .
H44A H 0.492394 0.284264 0.565918 0.075 Uiso 1 1 calc R U . . .
H44B H 0.626554 0.316279 0.564271 0.075 Uiso 1 1 calc R U . . .
H44C H 0.565388 0.382503 0.592149 0.075 Uiso 1 1 calc R U . . .
C45 C 0.5709(3) 0.20103(19) 0.65641(16) 0.0546(8) Uani 1 1 d . . . . .
H45A H 0.587491 0.187396 0.701055 0.082 Uiso 1 1 calc R U . . .
H45B H 0.627506 0.193205 0.626921 0.082 Uiso 1 1 calc R U . . .
H45C H 0.496128 0.162027 0.639225 0.082 Uiso 1 1 calc R U . . .
Cl1 Cl 0.74377(5) 0.51117(4) 0.91541(3) 0.03370(13) Uani 1 1 d . . . . .
Cl2 Cl 0.75721(5) 0.53593(4) 0.73473(3) 0.03375(13) Uani 1 1 d . . . . .
Fe1 Fe 0.74254(2) 0.45099(2) 0.81407(2) 0.01798(7) Uani 1 1 d . . . . .
N1 N 0.61268(13) 0.34517(11) 0.80163(8) 0.0176(3) Uani 1 1 d . . . . .
N2 N 0.85438(13) 0.38929(10) 0.81209(7) 0.0163(3) Uani 1 1 d . . . . .
C46 C 0.85740(15) 0.82935(12) 0.70537(9) 0.0158(4) Uani 1 1 d . . . . .
C47 C 0.76860(16) 0.82578(13) 0.74890(9) 0.0171(4) Uani 1 1 d . . . . .
C48 C 0.65452(16) 0.81136(12) 0.72930(9) 0.0168(4) Uani 1 1 d . . . . .
C49 C 0.57303(16) 0.79963(13) 0.78285(9) 0.0192(4) Uani 1 1 d . . . . .
C50 C 0.53375(18) 0.86745(15) 0.80101(11) 0.0272(5) Uani 1 1 d . . . . .
H50 H 0.557192 0.918901 0.778967 0.033 Uiso 1 1 calc R U . . .
C51 C 0.45990(19) 0.86058(17) 0.85154(11) 0.0335(5) Uani 1 1 d . . . . .
H51 H 0.433583 0.907510 0.864002 0.040 Uiso 1 1 calc R U . . .
C52 C 0.42515(19) 0.78636(18) 0.88327(11) 0.0350(6) Uani 1 1 d . . . . .
H52 H 0.374490 0.781611 0.917525 0.042 Uiso 1 1 calc R U . . .
C53 C 0.4637(2) 0.71912(17) 0.86543(12) 0.0398(6) Uani 1 1 d . . . . .
H53 H 0.439806 0.667777 0.887583 0.048 Uiso 1 1 calc R U . . .
C54 C 0.5379(2) 0.72511(15) 0.81503(11) 0.0310(5) Uani 1 1 d . . . . .
H54 H 0.564040 0.678001 0.802931 0.037 Uiso 1 1 calc R U . . .
C55 C 0.80080(16) 0.83433(13) 0.82232(9) 0.0191(4) Uani 1 1 d . . . . .
C56 C 0.81489(19) 0.76519(15) 0.85317(10) 0.0278(5) Uani 1 1 d . . . . .
H56 H 0.798615 0.709906 0.828588 0.033 Uiso 1 1 calc R U . . .
C57 C 0.8526(2) 0.77667(18) 0.91964(11) 0.0388(6) Uani 1 1 d . . . . .
H57 H 0.861408 0.729098 0.940471 0.047 Uiso 1 1 calc R U . . .
C58 C 0.8773(2) 0.8567(2) 0.95554(11) 0.0423(7) Uani 1 1 d . . . . .
H58 H 0.905388 0.864819 1.000653 0.051 Uiso 1 1 calc R U . . .
C59 C 0.8611(2) 0.92519(18) 0.92587(11) 0.0379(6) Uani 1 1 d . . . . .
H59 H 0.876599 0.980185 0.950774 0.046 Uiso 1 1 calc R U . . .
C60 C 0.82212(18) 0.91345(15) 0.85956(10) 0.0268(5) Uani 1 1 d . . . . .
H60 H 0.809954 0.960450 0.839527 0.032 Uiso 1 1 calc R U . . .
C61 C 0.96211(16) 0.81719(13) 0.73378(9) 0.0184(4) Uani 1 1 d . . . . .
C62 C 0.97815(18) 0.73795(14) 0.71776(10) 0.0244(4) Uani 1 1 d . . . . .
H62 H 0.922478 0.692966 0.690571 0.029 Uiso 1 1 calc R U . . .
C63 C 1.0749(2) 0.72416(17) 0.74124(12) 0.0353(6) Uani 1 1 d . . . . .
H63 H 1.085735 0.670011 0.729814 0.042 Uiso 1 1 calc R U . . .
C64 C 1.15504(19) 0.78857(18) 0.78092(13) 0.0399(6) Uani 1 1 d . . . . .
H64 H 1.221963 0.779517 0.796447 0.048 Uiso 1 1 calc R U . . .
C65 C 1.13820(19) 0.86678(17) 0.79830(12) 0.0371(6) Uani 1 1 d . . . . .
H65 H 1.193201 0.910921 0.826519 0.045 Uiso 1 1 calc R U . . .
C66 C 1.04209(18) 0.88148(15) 0.77503(10) 0.0271(5) Uani 1 1 d . . . . .
H66 H 1.031069 0.935356 0.787290 0.033 Uiso 1 1 calc R U . . .
C67 C 0.94433(15) 0.84137(13) 0.60047(9) 0.0167(4) Uani 1 1 d . . . . .
C68 C 0.94145(16) 0.76610(13) 0.56051(9) 0.0194(4) Uani 1 1 d . . . . .
C69 C 1.03439(17) 0.76991(14) 0.52405(10) 0.0232(4) Uani 1 1 d . . . . .
H69 H 1.035174 0.719072 0.497938 0.028 Uiso 1 1 calc R U . . .
C70 C 1.12509(17) 0.84521(15) 0.52479(10) 0.0250(5) Uani 1 1 d . . . . .
H70 H 1.187170 0.846193 0.499221 0.030 Uiso 1 1 calc R U . . .
C71 C 1.12518(16) 0.91894(14) 0.56277(10) 0.0219(4) Uani 1 1 d . . . . .
H71 H 1.187619 0.970908 0.562780 0.026 Uiso 1 1 calc R U . . .
C72 C 1.03578(16) 0.91925(13) 0.60131(9) 0.0180(4) Uani 1 1 d . . . . .
C73 C 1.04011(16) 1.00504(13) 0.63866(10) 0.0208(4) Uani 1 1 d . . . . .
H73 H 0.979843 0.992854 0.670883 0.025 Uiso 1 1 calc R U . . .
C74 C 1.0161(2) 1.06370(15) 0.58914(11) 0.0313(5) Uani 1 1 d . . . . .
H74A H 1.075191 1.077141 0.557635 0.047 Uiso 1 1 calc R U . . .
H74B H 1.014571 1.117859 0.613179 0.047 Uiso 1 1 calc R U . . .
H74C H 0.943008 1.033663 0.564910 0.047 Uiso 1 1 calc R U . . .
C75 C 1.15330(18) 1.05228(15) 0.67725(11) 0.0303(5) Uani 1 1 d . . . . .
H75A H 1.173506 1.011973 0.704381 0.045 Uiso 1 1 calc R U . . .
H75B H 1.147565 1.101619 0.706142 0.045 Uiso 1 1 calc R U . . .
H75C H 1.211352 1.073506 0.645948 0.045 Uiso 1 1 calc R U . . .
C76 C 0.84122(19) 0.68208(14) 0.55160(10) 0.0265(5) Uani 1 1 d . . . . .
H76 H 0.785905 0.686266 0.584819 0.032 Uiso 1 1 calc R U . . .
C77 C 0.8730(2) 0.60060(16) 0.56098(13) 0.0418(6) Uani 1 1 d . . . . .
H77A H 0.804332 0.550188 0.561122 0.063 Uiso 1 1 calc R U . . .
H77B H 0.917253 0.609171 0.603334 0.063 Uiso 1 1 calc R U . . .
H77C H 0.917567 0.590414 0.524476 0.063 Uiso 1 1 calc R U . . .
C78 C 0.7847(2) 0.67243(17) 0.48161(11) 0.0343(5) Uani 1 1 d . . . . .
H78A H 0.838249 0.669007 0.448462 0.051 Uiso 1 1 calc R U . . .
H78B H 0.760751 0.722896 0.475956 0.051 Uiso 1 1 calc R U . . .
H78C H 0.718898 0.619239 0.475732 0.051 Uiso 1 1 calc R U . . .
C79 C 0.49707(16) 0.76744(14) 0.64639(9) 0.0194(4) Uani 1 1 d . . . . .
C80 C 0.45583(17) 0.67643(14) 0.63482(10) 0.0211(4) Uani 1 1 d . . . . .
C81 C 0.34307(18) 0.63678(15) 0.61267(11) 0.0291(5) Uani 1 1 d . . . . .
H81 H 0.314223 0.575260 0.603381 0.035 Uiso 1 1 calc R U . . .
C82 C 0.27255(19) 0.68417(17) 0.60390(13) 0.0377(6) Uani 1 1 d . . . . .
H82 H 0.195704 0.655649 0.589384 0.045 Uiso 1 1 calc R U . . .
C83 C 0.31411(19) 0.77300(17) 0.61631(13) 0.0373(6) Uani 1 1 d . . . . .
H83 H 0.264610 0.805372 0.610830 0.045 Uiso 1 1 calc R U . . .
C84 C 0.42646(17) 0.81736(14) 0.63666(11) 0.0260(5) Uani 1 1 d . . . . .
C85 C 0.46565(18) 0.91561(15) 0.64518(12) 0.0293(5) Uani 1 1 d . . . . .
H85 H 0.543431 0.936703 0.667198 0.035 Uiso 1 1 calc R U . . .
C86 C 0.3905(2) 0.95104(17) 0.68935(13) 0.0388(6) Uani 1 1 d . . . . .
H86A H 0.315877 0.936830 0.666460 0.058 Uiso 1 1 calc R U . . .
H86B H 0.424534 1.014359 0.698373 0.058 Uiso 1 1 calc R U . . .
H86C H 0.383138 0.924487 0.731365 0.058 Uiso 1 1 calc R U . . .
C87 C 0.4711(2) 0.95220(17) 0.57753(13) 0.0373(6) Uani 1 1 d . . . . .
H87A H 0.517444 0.928223 0.549149 0.056 Uiso 1 1 calc R U . . .
H87B H 0.504534 1.015769 0.583859 0.056 Uiso 1 1 calc R U . . .
H87C H 0.394978 0.935973 0.556345 0.056 Uiso 1 1 calc R U . . .
C88 C 0.52773(17) 0.61906(14) 0.64138(11) 0.0255(5) Uani 1 1 d . . . . .
H88 H 0.601666 0.655122 0.664661 0.031 Uiso 1 1 calc R U . . .
C89 C 0.4742(2) 0.54216(16) 0.68121(14) 0.0402(6) Uani 1 1 d . . . . .
H89A H 0.454906 0.563569 0.724244 0.060 Uiso 1 1 calc R U . . .
H89B H 0.527546 0.511074 0.688358 0.060 Uiso 1 1 calc R U . . .
H89C H 0.405819 0.502538 0.656572 0.060 Uiso 1 1 calc R U . . .
C90 C 0.5493(2) 0.58621(19) 0.57203(13) 0.0472(7) Uani 1 1 d . . . . .
H90A H 0.477784 0.549816 0.548742 0.071 Uiso 1 1 calc R U . . .
H90B H 0.599575 0.551792 0.575780 0.071 Uiso 1 1 calc R U . . .
H90C H 0.584495 0.635929 0.547062 0.071 Uiso 1 1 calc R U . . .
Cl3 Cl 0.76301(5) 1.01643(4) 0.65926(3) 0.03545(14) Uani 1 1 d . . . . .
Cl4 Cl 0.69181(5) 0.86590(4) 0.50455(3) 0.03325(13) Uani 1 1 d . . . . .
Fe2 Fe 0.72739(2) 0.88283(2) 0.61202(2) 0.01813(7) Uani 1 1 d . . . . .
N3 N 0.61632(13) 0.80952(10) 0.66581(8) 0.0170(3) Uani 1 1 d . . . . .
N4 N 0.85007(13) 0.84009(10) 0.64098(7) 0.0163(3) 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 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
C2 C1 C16 115.52(17) . . ?
N2 C1 C2 123.78(17) . . ?
N2 C1 C16 120.66(17) . . ?
C1 C2 C10 114.84(16) . . ?
C3 C2 C1 125.36(17) . . ?
C3 C2 C10 119.73(17) . . ?
C2 C3 C4 117.43(17) . . ?
N1 C3 C2 122.98(17) . . ?
N1 C3 C4 119.59(16) . . ?
C5 C4 C3 119.05(18) . . ?
C9 C4 C3 121.90(18) . . ?
C9 C4 C5 119.05(19) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(2) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C8 120.0(2) . . ?
C4 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C2 123.75(18) . . ?
C11 C10 C15 117.86(19) . . ?
C15 C10 C2 118.35(18) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(2) . . ?
C15 C14 H14 120.2 . . ?
C10 C15 H15 119.4 . . ?
C14 C15 C10 121.3(2) . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C1 118.69(18) . . ?
C21 C16 C1 122.1(2) . . ?
C21 C16 C17 119.1(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 119.4(3) . . ?
C16 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C27 121.18(18) . . ?
C23 C22 N2 118.55(17) . . ?
C27 C22 N2 120.18(18) . . ?
C22 C23 C31 123.70(18) . . ?
C24 C23 C22 118.21(19) . . ?
C24 C23 C31 118.08(19) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.4(2) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.7(2) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.7(2) . . ?
C27 C26 H26 119.2 . . ?
C22 C27 C28 123.86(19) . . ?
C26 C27 C22 117.9(2) . . ?
C26 C27 C28 118.28(19) . . ?
C27 C28 H28 108.4 . . ?
C27 C28 C29 110.22(19) . . ?
C27 C28 C30 110.96(19) . . ?
C29 C28 H28 108.4 . . ?
C30 C28 H28 108.4 . . ?
C30 C28 C29 110.32(18) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 H31 108.2 . . ?
C23 C31 C32 110.34(17) . . ?
C23 C31 C33 112.30(18) . . ?
C32 C31 H31 108.2 . . ?
C32 C31 C33 109.50(18) . . ?
C33 C31 H31 108.2 . . ?
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 . . ?
C35 C34 C39 122.18(18) . . ?
C35 C34 N1 117.22(18) . . ?
C39 C34 N1 120.61(18) . . ?
C34 C35 C43 122.96(18) . . ?
C36 C35 C34 117.2(2) . . ?
C36 C35 C43 119.9(2) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.1(2) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.7(2) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.1(2) . . ?
C39 C38 H38 119.5 . . ?
C34 C39 C40 123.17(18) . . ?
C38 C39 C34 117.3(2) . . ?
C38 C39 C40 119.3(2) . . ?
C39 C40 H40 108.0 . . ?
C39 C40 C41 114.5(2) . . ?
C39 C40 C42 108.72(19) . . ?
C41 C40 H40 108.0 . . ?
C41 C40 C42 109.4(2) . . ?
C42 C40 H40 108.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C35 C43 H43 107.3 . . ?
C35 C43 C44 111.6(2) . . ?
C44 C43 H43 107.3 . . ?
C45 C43 C35 112.3(2) . . ?
C45 C43 H43 107.3 . . ?
C45 C43 C44 110.7(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Cl2 Fe1 Cl1 116.10(3) . . ?
N1 Fe1 Cl1 107.32(5) . . ?
N1 Fe1 Cl2 114.28(5) . . ?
N1 Fe1 N2 94.63(7) . . ?
N2 Fe1 Cl1 109.16(5) . . ?
N2 Fe1 Cl2 113.18(5) . . ?
C3 N1 C34 119.11(16) . . ?
C3 N1 Fe1 114.86(13) . . ?
C34 N1 Fe1 123.44(12) . . ?
C1 N2 C22 121.69(16) . . ?
C1 N2 Fe1 117.84(12) . . ?
C22 N2 Fe1 120.46(12) . . ?
C47 C46 C61 117.86(16) . . ?
N4 C46 C47 123.59(16) . . ?
N4 C46 C61 118.52(16) . . ?
C46 C47 C55 115.94(16) . . ?
C48 C47 C46 126.29(17) . . ?
C48 C47 C55 117.71(16) . . ?
C47 C48 C49 117.44(16) . . ?
N3 C48 C47 123.64(17) . . ?
N3 C48 C49 118.90(16) . . ?
C50 C49 C48 118.02(18) . . ?
C54 C49 C48 122.69(18) . . ?
C54 C49 C50 119.27(19) . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.3(2) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(2) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.7(2) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.7(2) . . ?
C54 C53 H53 119.6 . . ?
C49 C54 C53 119.8(2) . . ?
C49 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C56 C55 C47 121.50(19) . . ?
C60 C55 C47 119.66(18) . . ?
C60 C55 C56 118.76(19) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.3(2) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.3(2) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 120.1 . . ?
C57 C58 C59 119.9(2) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C60 119.8(2) . . ?
C60 C59 H59 120.1 . . ?
C55 C60 C59 120.9(2) . . ?
C55 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C62 C61 C46 118.03(18) . . ?
C66 C61 C46 122.52(18) . . ?
C66 C61 C62 119.45(19) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.4(2) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0(2) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.1 . . ?
C63 C64 C65 119.8(2) . . ?
C65 C64 H64 120.1 . . ?
C64 C65 H65 119.6 . . ?
C64 C65 C66 120.7(2) . . ?
C66 C65 H65 119.6 . . ?
C61 C66 H66 120.2 . . ?
C65 C66 C61 119.6(2) . . ?
C65 C66 H66 120.2 . . ?
C68 C67 C72 121.08(17) . . ?
C68 C67 N4 119.92(17) . . ?
C72 C67 N4 118.99(17) . . ?
C67 C68 C76 124.38(17) . . ?
C69 C68 C67 117.79(19) . . ?
C69 C68 C76 117.75(18) . . ?
C68 C69 H69 119.1 . . ?
C70 C69 C68 121.9(2) . . ?
C70 C69 H69 119.1 . . ?
C69 C70 H70 120.2 . . ?
C71 C70 C69 119.53(19) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 119.2 . . ?
C70 C71 C72 121.5(2) . . ?
C72 C71 H71 119.2 . . ?
C67 C72 C73 123.93(17) . . ?
C71 C72 C67 118.11(18) . . ?
C71 C72 C73 117.87(18) . . ?
C72 C73 H73 108.4 . . ?
C72 C73 C74 109.04(17) . . ?
C72 C73 C75 112.81(17) . . ?
C74 C73 H73 108.4 . . ?
C75 C73 H73 108.4 . . ?
C75 C73 C74 109.58(18) . . ?
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 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C68 C76 H76 108.5 . . ?
C68 C76 C77 113.46(19) . . ?
C68 C76 C78 108.80(17) . . ?
C77 C76 H76 108.5 . . ?
C77 C76 C78 108.91(19) . . ?
C78 C76 H76 108.5 . . ?
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 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C84 121.07(18) . . ?
C80 C79 N3 118.19(17) . . ?
C84 C79 N3 120.68(18) . . ?
C79 C80 C88 123.93(18) . . ?
C81 C80 C79 117.96(19) . . ?
C81 C80 C88 118.03(19) . . ?
C80 C81 H81 119.1 . . ?
C82 C81 C80 121.8(2) . . ?
C82 C81 H81 119.1 . . ?
C81 C82 H82 120.3 . . ?
C83 C82 C81 119.3(2) . . ?
C83 C82 H82 120.3 . . ?
C82 C83 H83 118.9 . . ?
C82 C83 C84 122.1(2) . . ?
C84 C83 H83 118.9 . . ?
C79 C84 C85 124.21(19) . . ?
C83 C84 C79 117.7(2) . . ?
C83 C84 C85 118.12(19) . . ?
C84 C85 H85 107.9 . . ?
C84 C85 C86 112.35(19) . . ?
C84 C85 C87 110.8(2) . . ?
C86 C85 H85 107.9 . . ?
C87 C85 H85 107.9 . . ?
C87 C85 C86 109.77(18) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C80 C88 H88 108.4 . . ?
C80 C88 C89 112.74(18) . . ?
C80 C88 C90 108.91(19) . . ?
C89 C88 H88 108.4 . . ?
C90 C88 H88 108.4 . . ?
C90 C88 C89 110.0(2) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Cl4 Fe2 Cl3 115.31(3) . . ?
N3 Fe2 Cl3 104.77(5) . . ?
N3 Fe2 Cl4 117.96(5) . . ?
N3 Fe2 N4 94.63(7) . . ?
N4 Fe2 Cl3 108.50(5) . . ?
N4 Fe2 Cl4 113.43(5) . . ?
C48 N3 C79 119.74(15) . . ?
C48 N3 Fe2 113.79(13) . . ?
C79 N3 Fe2 125.64(12) . . ?
C46 N4 C67 119.53(15) . . ?
C46 N4 Fe2 115.76(12) . . ?
C67 N4 Fe2 122.89(11) . . ?
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
C1 C2 1.442(3) . ?
C1 C16 1.495(3) . ?
C1 N2 1.323(2) . ?
C2 C3 1.412(3) . ?
C2 C10 1.499(3) . ?
C3 C4 1.502(3) . ?
C3 N1 1.351(2) . ?
C4 C5 1.393(3) . ?
C4 C9 1.386(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(3) . ?
C10 C15 1.395(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.369(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(3) . ?
C16 C21 1.386(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.363(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.369(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.402(3) . ?
C22 C27 1.406(3) . ?
C22 N2 1.460(2) . ?
C23 C24 1.396(3) . ?
C23 C31 1.518(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.373(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(3) . ?
C27 C28 1.511(3) . ?
C28 H28 1.0000 . ?
C28 C29 1.536(3) . ?
C28 C30 1.526(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.529(3) . ?
C31 C33 1.531(3) . ?
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 C35 1.405(3) . ?
C34 C39 1.407(3) . ?
C34 N1 1.457(2) . ?
C35 C36 1.399(3) . ?
C35 C43 1.518(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.374(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.398(3) . ?
C39 C40 1.513(3) . ?
C40 H40 1.0000 . ?
C40 C41 1.532(3) . ?
C40 C42 1.532(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 1.0000 . ?
C43 C44 1.544(3) . ?
C43 C45 1.513(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
Cl1 Fe1 2.1970(7) . ?
Cl2 Fe1 2.1825(7) . ?
Fe1 N1 1.9432(17) . ?
Fe1 N2 1.9837(16) . ?
C46 C47 1.438(3) . ?
C46 C61 1.499(3) . ?
C46 N4 1.333(2) . ?
C47 C48 1.415(3) . ?
C47 C55 1.509(3) . ?
C48 C49 1.501(3) . ?
C48 N3 1.350(2) . ?
C49 C50 1.384(3) . ?
C49 C54 1.379(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.394(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.370(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.368(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.396(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.393(3) . ?
C55 C60 1.381(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.387(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.376(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.381(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.388(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.389(3) . ?
C61 C66 1.384(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.386(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.370(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.383(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.384(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.404(3) . ?
C67 C72 1.408(3) . ?
C67 N4 1.463(2) . ?
C68 C69 1.394(3) . ?
C68 C76 1.523(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.377(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.374(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.394(3) . ?
C72 C73 1.520(3) . ?
C73 H73 1.0000 . ?
C73 C74 1.531(3) . ?
C73 C75 1.529(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76 1.0000 . ?
C76 C77 1.535(3) . ?
C76 C78 1.535(3) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.402(3) . ?
C79 C84 1.409(3) . ?
C79 N3 1.457(2) . ?
C80 C81 1.394(3) . ?
C80 C88 1.512(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.373(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.370(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.391(3) . ?
C84 C85 1.510(3) . ?
C85 H85 1.0000 . ?
C85 C86 1.538(3) . ?
C85 C87 1.534(3) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88 1.0000 . ?
C88 C89 1.528(3) . ?
C88 C90 1.526(3) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
Cl3 Fe2 2.2052(7) . ?
Cl4 Fe2 2.1810(7) . ?
Fe2 N3 1.9511(16) . ?
Fe2 N4 1.9832(16) . ?
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
C1 C2 C3 C4 172.82(18) . . . . ?
C1 C2 C3 N1 -7.5(3) . . . . ?
C1 C2 C10 C11 -115.3(2) . . . . ?
C1 C2 C10 C15 62.4(2) . . . . ?
C1 C16 C17 C18 -177.85(19) . . . . ?
C1 C16 C21 C20 175.8(2) . . . . ?
C2 C1 C16 C17 62.1(2) . . . . ?
C2 C1 C16 C21 -113.9(2) . . . . ?
C2 C1 N2 C22 -176.84(17) . . . . ?
C2 C1 N2 Fe1 3.8(2) . . . . ?
C2 C3 C4 C5 66.1(2) . . . . ?
C2 C3 C4 C9 -114.0(2) . . . . ?
C2 C3 N1 C34 164.70(18) . . . . ?
C2 C3 N1 Fe1 -32.9(2) . . . . ?
C2 C10 C11 C12 178.9(2) . . . . ?
C2 C10 C15 C14 -178.17(19) . . . . ?
C3 C2 C10 C11 61.9(3) . . . . ?
C3 C2 C10 C15 -120.5(2) . . . . ?
C3 C4 C5 C6 179.93(19) . . . . ?
C3 C4 C9 C8 179.78(19) . . . . ?
C4 C3 N1 C34 -15.6(3) . . . . ?
C4 C3 N1 Fe1 146.76(14) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
C5 C4 C9 C8 -0.3(3) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C7 C8 C9 C4 0.5(3) . . . . ?
C9 C4 C5 C6 0.1(3) . . . . ?
C10 C2 C3 C4 -4.0(3) . . . . ?
C10 C2 C3 N1 175.72(18) . . . . ?
C10 C11 C12 C13 -0.9(4) . . . . ?
C11 C10 C15 C14 -0.4(3) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C12 C13 C14 C15 1.4(4) . . . . ?
C13 C14 C15 C10 -0.9(3) . . . . ?
C15 C10 C11 C12 1.3(3) . . . . ?
C16 C1 C2 C3 -153.07(18) . . . . ?
C16 C1 C2 C10 23.9(2) . . . . ?
C16 C1 N2 C22 0.8(3) . . . . ?
C16 C1 N2 Fe1 -178.58(13) . . . . ?
C16 C17 C18 C19 2.4(4) . . . . ?
C17 C16 C21 C20 -0.3(3) . . . . ?
C17 C18 C19 C20 -1.3(4) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C19 C20 C21 C16 1.4(4) . . . . ?
C21 C16 C17 C18 -1.6(3) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C22 C23 C31 C32 -107.8(2) . . . . ?
C22 C23 C31 C33 129.7(2) . . . . ?
C22 C27 C28 C29 116.0(2) . . . . ?
C22 C27 C28 C30 -121.5(2) . . . . ?
C23 C22 C27 C26 0.9(3) . . . . ?
C23 C22 C27 C28 -178.28(19) . . . . ?
C23 C22 N2 C1 -102.0(2) . . . . ?
C23 C22 N2 Fe1 77.4(2) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C24 C23 C31 C32 70.4(2) . . . . ?
C24 C23 C31 C33 -52.1(3) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
C25 C26 C27 C22 -0.2(3) . . . . ?
C25 C26 C27 C28 179.0(2) . . . . ?
C26 C27 C28 C29 -63.2(3) . . . . ?
C26 C27 C28 C30 59.3(3) . . . . ?
C27 C22 C23 C24 -0.8(3) . . . . ?
C27 C22 C23 C31 177.42(19) . . . . ?
C27 C22 N2 C1 81.5(2) . . . . ?
C27 C22 N2 Fe1 -99.18(19) . . . . ?
C31 C23 C24 C25 -178.3(2) . . . . ?
C34 C35 C36 C37 3.6(3) . . . . ?
C34 C35 C43 C44 -141.6(2) . . . . ?
C34 C35 C43 C45 93.3(3) . . . . ?
C34 C39 C40 C41 -139.9(2) . . . . ?
C34 C39 C40 C42 97.4(2) . . . . ?
C35 C34 C39 C38 6.4(3) . . . . ?
C35 C34 C39 C40 -169.12(19) . . . . ?
C35 C34 N1 C3 -102.4(2) . . . . ?
C35 C34 N1 Fe1 96.83(19) . . . . ?
C35 C36 C37 C38 2.2(4) . . . . ?
C36 C35 C43 C44 38.2(3) . . . . ?
C36 C35 C43 C45 -86.8(3) . . . . ?
C36 C37 C38 C39 -3.9(4) . . . . ?
C37 C38 C39 C34 -0.4(3) . . . . ?
C37 C38 C39 C40 175.3(2) . . . . ?
C38 C39 C40 C41 44.6(3) . . . . ?
C38 C39 C40 C42 -78.1(3) . . . . ?
C39 C34 C35 C36 -8.0(3) . . . . ?
C39 C34 C35 C43 171.83(19) . . . . ?
C39 C34 N1 C3 77.3(2) . . . . ?
C39 C34 N1 Fe1 -83.5(2) . . . . ?
C43 C35 C36 C37 -176.3(2) . . . . ?
N1 C3 C4 C5 -113.6(2) . . . . ?
N1 C3 C4 C9 66.3(3) . . . . ?
N1 C34 C35 C36 171.70(18) . . . . ?
N1 C34 C35 C43 -8.5(3) . . . . ?
N1 C34 C39 C38 -173.21(18) . . . . ?
N1 C34 C39 C40 11.2(3) . . . . ?
N2 C1 C2 C3 24.6(3) . . . . ?
N2 C1 C2 C10 -158.40(18) . . . . ?
N2 C1 C16 C17 -115.6(2) . . . . ?
N2 C1 C16 C21 68.3(3) . . . . ?
N2 C22 C23 C24 -177.31(17) . . . . ?
N2 C22 C23 C31 0.9(3) . . . . ?
N2 C22 C27 C26 177.35(18) . . . . ?
N2 C22 C27 C28 -1.8(3) . . . . ?
C46 C47 C48 C49 172.94(18) . . . . ?
C46 C47 C48 N3 -8.5(3) . . . . ?
C46 C47 C55 C56 -77.0(2) . . . . ?
C46 C47 C55 C60 99.9(2) . . . . ?
C46 C61 C62 C63 178.25(19) . . . . ?
C46 C61 C66 C65 -178.46(19) . . . . ?
C47 C46 C61 C62 104.7(2) . . . . ?
C47 C46 C61 C66 -75.2(2) . . . . ?
C47 C46 N4 C67 -178.94(17) . . . . ?
C47 C46 N4 Fe2 16.0(2) . . . . ?
C47 C48 C49 C50 105.9(2) . . . . ?
C47 C48 C49 C54 -72.9(3) . . . . ?
C47 C48 N3 C79 160.08(18) . . . . ?
C47 C48 N3 Fe2 -29.8(2) . . . . ?
C47 C55 C56 C57 175.2(2) . . . . ?
C47 C55 C60 C59 -174.5(2) . . . . ?
C48 C47 C55 C56 100.4(2) . . . . ?
C48 C47 C55 C60 -82.7(2) . . . . ?
C48 C49 C50 C51 -178.55(19) . . . . ?
C48 C49 C54 C53 178.6(2) . . . . ?
C49 C48 N3 C79 -21.4(3) . . . . ?
C49 C48 N3 Fe2 148.75(14) . . . . ?
C49 C50 C51 C52 -0.4(3) . . . . ?
C50 C49 C54 C53 -0.2(3) . . . . ?
C50 C51 C52 C53 0.4(4) . . . . ?
C51 C52 C53 C54 -0.2(4) . . . . ?
C52 C53 C54 C49 0.2(4) . . . . ?
C54 C49 C50 C51 0.3(3) . . . . ?
C55 C47 C48 C49 -4.1(3) . . . . ?
C55 C47 C48 N3 174.47(17) . . . . ?
C55 C56 C57 C58 -0.5(4) . . . . ?
C56 C55 C60 C59 2.5(3) . . . . ?
C56 C57 C58 C59 2.0(4) . . . . ?
C57 C58 C59 C60 -1.3(4) . . . . ?
C58 C59 C60 C55 -1.0(4) . . . . ?
C60 C55 C56 C57 -1.7(3) . . . . ?
C61 C46 C47 C48 -161.15(19) . . . . ?
C61 C46 C47 C55 15.9(3) . . . . ?
C61 C46 N4 C67 -1.1(3) . . . . ?
C61 C46 N4 Fe2 -166.24(13) . . . . ?
C61 C62 C63 C64 0.5(3) . . . . ?
C62 C61 C66 C65 1.7(3) . . . . ?
C62 C63 C64 C65 1.0(4) . . . . ?
C63 C64 C65 C66 -1.2(4) . . . . ?
C64 C65 C66 C61 -0.1(3) . . . . ?
C66 C61 C62 C63 -1.9(3) . . . . ?
C67 C68 C69 C70 -2.2(3) . . . . ?
C67 C68 C76 C77 -131.1(2) . . . . ?
C67 C68 C76 C78 107.5(2) . . . . ?
C67 C72 C73 C74 -102.7(2) . . . . ?
C67 C72 C73 C75 135.3(2) . . . . ?
C68 C67 C72 C71 -1.8(3) . . . . ?
C68 C67 C72 C73 174.60(17) . . . . ?
C68 C67 N4 C46 99.0(2) . . . . ?
C68 C67 N4 Fe2 -97.06(19) . . . . ?
C68 C69 C70 C71 0.5(3) . . . . ?
C69 C68 C76 C77 52.2(2) . . . . ?
C69 C68 C76 C78 -69.3(2) . . . . ?
C69 C70 C71 C72 0.6(3) . . . . ?
C70 C71 C72 C67 0.1(3) . . . . ?
C70 C71 C72 C73 -176.60(18) . . . . ?
C71 C72 C73 C74 73.7(2) . . . . ?
C71 C72 C73 C75 -48.3(2) . . . . ?
C72 C67 C68 C69 2.9(3) . . . . ?
C72 C67 C68 C76 -173.87(18) . . . . ?
C72 C67 N4 C46 -82.4(2) . . . . ?
C72 C67 N4 Fe2 81.62(19) . . . . ?
C76 C68 C69 C70 174.77(19) . . . . ?
C79 C80 C81 C82 -1.8(3) . . . . ?
C79 C80 C88 C89 132.7(2) . . . . ?
C79 C80 C88 C90 -104.9(2) . . . . ?
C79 C84 C85 C86 -130.1(2) . . . . ?
C79 C84 C85 C87 106.7(2) . . . . ?
C80 C79 C84 C83 1.1(3) . . . . ?
C80 C79 C84 C85 -177.3(2) . . . . ?
C80 C79 N3 C48 -79.0(2) . . . . ?
C80 C79 N3 Fe2 112.05(18) . . . . ?
C80 C81 C82 C83 0.9(4) . . . . ?
C81 C80 C88 C89 -50.8(3) . . . . ?
C81 C80 C88 C90 71.7(2) . . . . ?
C81 C82 C83 C84 1.0(4) . . . . ?
C82 C83 C84 C79 -2.0(4) . . . . ?
C82 C83 C84 C85 176.5(2) . . . . ?
C83 C84 C85 C86 51.5(3) . . . . ?
C83 C84 C85 C87 -71.7(3) . . . . ?
C84 C79 C80 C81 0.7(3) . . . . ?
C84 C79 C80 C88 177.28(19) . . . . ?
C84 C79 N3 C48 103.7(2) . . . . ?
C84 C79 N3 Fe2 -65.2(2) . . . . ?
C88 C80 C81 C82 -178.5(2) . . . . ?
N3 C48 C49 C50 -72.7(2) . . . . ?
N3 C48 C49 C54 108.5(2) . . . . ?
N3 C79 C80 C81 -176.50(17) . . . . ?
N3 C79 C80 C88 0.1(3) . . . . ?
N3 C79 C84 C83 178.22(19) . . . . ?
N3 C79 C84 C85 -0.1(3) . . . . ?
N4 C46 C47 C48 16.7(3) . . . . ?
N4 C46 C47 C55 -166.29(18) . . . . ?
N4 C46 C61 C62 -73.3(2) . . . . ?
N4 C46 C61 C66 106.9(2) . . . . ?
N4 C67 C68 C69 -178.49(16) . . . . ?
N4 C67 C68 C76 4.8(3) . . . . ?
N4 C67 C72 C71 179.50(16) . . . . ?
N4 C67 C72 C73 -4.1(3) . . . . ?
