#------------------------------------------------------------------------------
#$Date: 2024-09-24 11:55:37 +0300 (Tue, 24 Sep 2024) $
#$Revision: 294865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/03/7710369.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_7710369
loop_
_publ_author_name
'Li, Rui-Xia'
'Sun, Hui-Ying'
'Liang, Hai-Chao'
'Yi, Cheng'
'Yao, Nian-Tao'
'Meng, Yin-Shan'
'Xiong, Jin'
'Liu, Tao'
'Zhu, Yuan-Yuan'
_publ_section_title
;
 Slow magnetic relaxation in mononuclear octa-coordinate Fe(ii) and Co(ii)
 complexes from a Bpybox ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00865C
_journal_year                    2022
_chemical_compound_source        none
_chemical_formula_moiety         'C32 H28 Fe N8 O4, 2(Cl O4), 0.5(C2 H3 N)'
_chemical_formula_sum            'C33 H29.5 Cl2 Fe N8.5 O12'
_chemical_formula_weight         863.90
_chemical_name_common            1-Fe
_chemical_name_systematic        1-Fe
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-25
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-02-25 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.692(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.844(3)
_cell_length_b                   8.7570(11)
_cell_length_c                   31.467(3)
_cell_measurement_reflns_used    9456
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.29
_cell_volume                     6973.7(14)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            90316
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.606
_diffrn_reflns_theta_min         2.280
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1382 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.8824.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       needle
_exptl_crystal_F_000             3544
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         16122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0440
_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)+(0.0338P)²+7.4866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1066
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11308
_reflns_number_total             16122
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00865c2.cif
_cod_data_source_block           1-Fe
_cod_depositor_comments
;

2024-09-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C66 H59 Cl4 Fe2 N17 O24'
_cod_original_formula_weight         1727.80
_cod_original_formula_moiety         '2(C32 H28 Fe N8 O4), 4(Cl O4), C2 H3 N'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        6973.6(14)
_cod_database_code               7710369
_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.
;
_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 Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
 C18(H18A,H18B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
  C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C63(H63A,
 H63B), C64(H64A,H64B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C21(H21), C22(H22),
 C23(H23), C26(H26), C27(H27), C28(H28), C37(H37), C38(H38), C39(H39), C42(H42),
  C43(H43), C44(H44), C53(H53), C54(H54), C55(H55), C58(H58), C59(H59), C60(H60)
2.c Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Fe1 Fe 0.19950(2) 0.52431(4) 0.58577(2) 0.01685(9) Uani 1 1 d . . . . .
O1 O 0.15181(8) 0.9542(2) 0.52028(6) 0.0288(5) Uani 1 1 d . . . . .
O2 O 0.23529(8) 0.0952(2) 0.65503(6) 0.0311(5) Uani 1 1 d . . . . .
O3 O 0.12171(7) 0.2674(2) 0.47130(5) 0.0255(4) Uani 1 1 d . . . . .
O4 O 0.29246(7) 0.7867(2) 0.69411(5) 0.0243(4) Uani 1 1 d . . . . .
N1 N 0.19195(8) 0.7299(3) 0.54146(7) 0.0197(5) Uani 1 1 d . . . . .
N2 N 0.12329(8) 0.6622(3) 0.59054(6) 0.0186(5) Uani 1 1 d . . . . .
N3 N 0.14662(8) 0.4075(3) 0.62930(6) 0.0191(5) Uani 1 1 d . . . . .
N4 N 0.23879(8) 0.3111(3) 0.61649(6) 0.0197(5) Uani 1 1 d . . . . .
N5 N 0.14026(8) 0.3916(3) 0.53552(6) 0.0199(5) Uani 1 1 d . . . . .
N6 N 0.24036(9) 0.4373(2) 0.52944(6) 0.0195(5) Uani 1 1 d . . . . .
N7 N 0.28959(8) 0.5924(2) 0.59433(6) 0.0187(5) Uani 1 1 d . . . . .
N8 N 0.22722(8) 0.6579(3) 0.64960(7) 0.0209(5) Uani 1 1 d . . . . .
C1 C 0.21832(11) 0.7856(3) 0.50702(9) 0.0269(6) Uani 1 1 d . . . . .
H1A H 0.210604 0.718068 0.481275 0.032 Uiso 1 1 calc R U . . .
H1B H 0.257062 0.791128 0.517528 0.032 Uiso 1 1 calc R U . . .
C2 C 0.19498(12) 0.9440(4) 0.49631(10) 0.0316(7) Uani 1 1 d . . . . .
H2A H 0.221806 1.024084 0.505975 0.038 Uiso 1 1 calc R U . . .
H2B H 0.181324 0.955037 0.464713 0.038 Uiso 1 1 calc R U . . .
C3 C 0.15610(10) 0.8263(3) 0.54429(8) 0.0211(6) Uani 1 1 d . . . . .
C4 C 0.11773(10) 0.7998(3) 0.57195(8) 0.0207(5) Uani 1 1 d . . . . .
C5 C 0.07860(11) 0.9022(3) 0.57743(8) 0.0258(6) Uani 1 1 d . . . . .
H5 H 0.075885 1.000018 0.564130 0.031 Uiso 1 1 calc R U . . .
C6 C 0.04384(12) 0.8566(4) 0.60287(9) 0.0294(7) Uani 1 1 d . . . . .
H6 H 0.016931 0.924264 0.607810 0.035 Uiso 1 1 calc R U . . .
C7 C 0.04810(11) 0.7129(3) 0.62117(8) 0.0255(6) Uani 1 1 d . . . . .
H7 H 0.023678 0.679317 0.638039 0.031 Uiso 1 1 calc R U . . .
C8 C 0.08888(10) 0.6179(3) 0.61443(8) 0.0195(5) Uani 1 1 d . . . . .
C9 C 0.09938(10) 0.4624(3) 0.63296(7) 0.0184(5) Uani 1 1 d . . . . .
C10 C 0.06475(11) 0.3780(3) 0.65195(8) 0.0227(6) Uani 1 1 d . . . . .
H10 H 0.030818 0.417167 0.653214 0.027 Uiso 1 1 calc R U . . .
C11 C 0.08036(11) 0.2360(3) 0.66903(8) 0.0247(6) Uani 1 1 d . . . . .
H11 H 0.057442 0.177257 0.682672 0.030 Uiso 1 1 calc R U . . .
C12 C 0.12981(11) 0.1795(3) 0.66610(8) 0.0246(6) Uani 1 1 d . . . . .
H12 H 0.141687 0.082975 0.677986 0.030 Uiso 1 1 calc R U . . .
C13 C 0.16109(10) 0.2691(3) 0.64527(8) 0.0197(5) Uani 1 1 d . . . . .
C14 C 0.21329(10) 0.2263(3) 0.63806(8) 0.0199(5) Uani 1 1 d . . . . .
C15 C 0.28538(12) 0.0841(4) 0.64021(11) 0.0368(8) Uani 1 1 d . . . . .
H15A H 0.284513 -0.001322 0.619477 0.044 Uiso 1 1 calc R U . . .
H15B H 0.315250 0.068365 0.665016 0.044 Uiso 1 1 calc R U . . .
C16 C 0.29043(11) 0.2368(3) 0.61818(9) 0.0263(6) Uani 1 1 d . . . . .
H16A H 0.319400 0.298596 0.635293 0.032 Uiso 1 1 calc R U . . .
H16B H 0.297263 0.221603 0.588635 0.032 Uiso 1 1 calc R U . . .
C17 C 0.08322(11) 0.3542(3) 0.52912(8) 0.0263(6) Uani 1 1 d . . . . .
H17A H 0.061575 0.448269 0.526736 0.032 Uiso 1 1 calc R U . . .
H17B H 0.075905 0.291744 0.553458 0.032 Uiso 1 1 calc R U . . .
C18 C 0.07172(11) 0.2638(4) 0.48655(8) 0.0278(6) Uani 1 1 d . . . . .
H18A H 0.061389 0.157489 0.491587 0.033 Uiso 1 1 calc R U . . .
H18B H 0.043053 0.312449 0.465200 0.033 Uiso 1 1 calc R U . . .
C19 C 0.15587(11) 0.3409(3) 0.50253(8) 0.0222(6) Uani 1 1 d . . . . .
C20 C 0.21073(11) 0.3586(3) 0.49696(8) 0.0216(6) Uani 1 1 d . . . . .
C21 C 0.23068(12) 0.2991(3) 0.46273(8) 0.0266(6) Uani 1 1 d . . . . .
H21 H 0.208537 0.245544 0.439749 0.032 Uiso 1 1 calc R U . . .
C22 C 0.28375(12) 0.3200(3) 0.46308(9) 0.0291(7) Uani 1 1 d . . . . .
H22 H 0.298877 0.278258 0.440525 0.035 Uiso 1 1 calc R U . . .
C23 C 0.31475(12) 0.4017(3) 0.49632(8) 0.0256(6) Uani 1 1 d . . . . .
H23 H 0.351250 0.417341 0.496859 0.031 Uiso 1 1 calc R U . . .
C24 C 0.29143(10) 0.4608(3) 0.52906(8) 0.0203(6) Uani 1 1 d . . . . .
C25 C 0.31970(10) 0.5538(3) 0.56569(8) 0.0204(6) Uani 1 1 d . . . . .
C26 C 0.37197(11) 0.5999(3) 0.57095(9) 0.0258(6) Uani 1 1 d . . . . .
H26 H 0.392597 0.570883 0.550476 0.031 Uiso 1 1 calc R U . . .
C27 C 0.39359(11) 0.6887(3) 0.60649(9) 0.0285(6) Uani 1 1 d . . . . .
H27 H 0.429116 0.722995 0.610417 0.034 Uiso 1 1 calc R U . . .
C28 C 0.36313(10) 0.7270(3) 0.63617(9) 0.0247(6) Uani 1 1 d . . . . .
H28 H 0.377188 0.787155 0.660948 0.030 Uiso 1 1 calc R U . . .
C29 C 0.31152(10) 0.6753(3) 0.62882(8) 0.0197(5) Uani 1 1 d . . . . .
C30 C 0.27479(10) 0.7057(3) 0.65789(8) 0.0194(5) Uani 1 1 d . . . . .
C31 C 0.24914(11) 0.7844(4) 0.71766(9) 0.0284(7) Uani 1 1 d . . . . .
H31A H 0.239807 0.889226 0.725162 0.034 Uiso 1 1 calc R U . . .
H31B H 0.258799 0.723717 0.744653 0.034 Uiso 1 1 calc R U . . .
C32 C 0.20333(12) 0.7099(4) 0.68607(9) 0.0304(7) Uani 1 1 d . . . . .
H32A H 0.188791 0.622632 0.699861 0.037 Uiso 1 1 calc R U . . .
H32B H 0.174691 0.784556 0.675997 0.037 Uiso 1 1 calc R U . . .
Fe2 Fe 0.57339(2) 0.19555(4) 0.72003(2) 0.01711(9) Uani 1 1 d . . . . .
O5 O 0.51181(8) 0.6321(2) 0.75583(6) 0.0269(4) Uani 1 1 d . . . . .
O6 O 0.62595(7) -0.2677(2) 0.69777(6) 0.0265(4) Uani 1 1 d . . . . .
O7 O 0.41191(7) 0.0195(2) 0.69573(5) 0.0221(4) Uani 1 1 d . . . . .
O8 O 0.73399(7) 0.3777(3) 0.73040(6) 0.0314(5) Uani 1 1 d . . . . .
N9 N 0.53621(8) 0.4308(3) 0.71935(6) 0.0184(5) Uani 1 1 d . . . . .
N10 N 0.57086(8) 0.2761(3) 0.79124(6) 0.0188(5) Uani 1 1 d . . . . .
N11 N 0.60354(8) 0.0108(3) 0.77441(6) 0.0196(5) Uani 1 1 d . . . . .
N12 N 0.60024(8) -0.0206(3) 0.69017(7) 0.0217(5) Uani 1 1 d . . . . .
N13 N 0.49549(8) 0.0867(3) 0.72645(6) 0.0194(5) Uani 1 1 d . . . . .
N14 N 0.51431(8) 0.1953(2) 0.65253(6) 0.0175(4) Uani 1 1 d . . . . .
N15 N 0.60807(8) 0.3057(3) 0.66344(6) 0.0189(5) Uani 1 1 d . . . . .
N16 N 0.65983(9) 0.2711(3) 0.74488(7) 0.0237(5) Uani 1 1 d . . . . .
C33 C 0.50996(11) 0.5359(3) 0.68517(8) 0.0225(6) Uani 1 1 d . . . . .
H33A H 0.479471 0.485794 0.666172 0.027 Uiso 1 1 calc R U . . .
H33B H 0.534903 0.571321 0.667182 0.027 Uiso 1 1 calc R U . . .
C34 C 0.49175(12) 0.6690(3) 0.70995(8) 0.0281(6) Uani 1 1 d . . . . .
H34A H 0.506727 0.766649 0.702150 0.034 Uiso 1 1 calc R U . . .
H34B H 0.452725 0.676765 0.703598 0.034 Uiso 1 1 calc R U . . .
C35 C 0.53409(10) 0.4935(3) 0.75538(8) 0.0196(5) Uani 1 1 d . . . . .
C36 C 0.55481(10) 0.4180(3) 0.79696(8) 0.0198(5) Uani 1 1 d . . . . .
C37 C 0.55834(10) 0.4843(3) 0.83732(8) 0.0234(6) Uani 1 1 d . . . . .
H37 H 0.546894 0.586229 0.840103 0.028 Uiso 1 1 calc R U . . .
C38 C 0.57902(11) 0.3978(4) 0.87348(8) 0.0255(6) Uani 1 1 d . . . . .
H38 H 0.582856 0.440529 0.901697 0.031 Uiso 1 1 calc R U . . .
C39 C 0.59392(10) 0.2503(4) 0.86835(8) 0.0254(6) Uani 1 1 d . . . . .
H39 H 0.607085 0.188376 0.892967 0.031 Uiso 1 1 calc R U . . .
C40 C 0.58958(10) 0.1916(3) 0.82656(8) 0.0200(5) Uani 1 1 d . . . . .
C41 C 0.60619(10) 0.0365(3) 0.81658(8) 0.0213(6) Uani 1 1 d . . . . .
C42 C 0.62306(11) -0.0752(4) 0.84775(9) 0.0286(7) Uani 1 1 d . . . . .
H42 H 0.623431 -0.055932 0.877520 0.034 Uiso 1 1 calc R U . . .
C43 C 0.63918(12) -0.2140(4) 0.83468(9) 0.0316(7) Uani 1 1 d . . . . .
H43 H 0.651185 -0.291488 0.855473 0.038 Uiso 1 1 calc R U . . .
C44 C 0.63785(11) -0.2404(3) 0.79101(9) 0.0291(6) Uani 1 1 d . . . . .
H44 H 0.649501 -0.334723 0.781340 0.035 Uiso 1 1 calc R U . . .
C45 C 0.61902(10) -0.1251(3) 0.76207(8) 0.0216(6) Uani 1 1 d . . . . .
C46 C 0.61460(10) -0.1343(3) 0.71487(8) 0.0210(6) Uani 1 1 d . . . . .
C47 C 0.62269(12) -0.2347(3) 0.65136(9) 0.0283(6) Uani 1 1 d . . . . .
H47A H 0.599300 -0.308778 0.632945 0.034 Uiso 1 1 calc R U . . .
H47B H 0.658110 -0.238388 0.643945 0.034 Uiso 1 1 calc R U . . .
C48 C 0.59974(12) -0.0741(4) 0.64544(9) 0.0309(7) Uani 1 1 d . . . . .
H48A H 0.621742 -0.007265 0.630913 0.037 Uiso 1 1 calc R U . . .
H48B H 0.563281 -0.075886 0.627981 0.037 Uiso 1 1 calc R U . . .
C49 C 0.47368(10) 0.0238(3) 0.76251(8) 0.0229(6) Uani 1 1 d . . . . .
H49A H 0.474958 0.100485 0.785810 0.027 Uiso 1 1 calc R U . . .
H49B H 0.493584 -0.068010 0.774835 0.027 Uiso 1 1 calc R U . . .
C50 C 0.41635(11) -0.0172(4) 0.74188(8) 0.0253(6) Uani 1 1 d . . . . .
H50A H 0.409401 -0.126910 0.745862 0.030 Uiso 1 1 calc R U . . .
H50B H 0.391212 0.044234 0.754691 0.030 Uiso 1 1 calc R U . . .
C51 C 0.45875(10) 0.0807(3) 0.69278(8) 0.0184(5) Uani 1 1 d . . . . .
C52 C 0.46571(10) 0.1394(3) 0.65068(8) 0.0185(5) Uani 1 1 d . . . . .
C53 C 0.42676(11) 0.1425(3) 0.61355(8) 0.0223(6) Uani 1 1 d . . . . .
H53 H 0.392877 0.099720 0.613089 0.027 Uiso 1 1 calc R U . . .
C54 C 0.43879(11) 0.2103(3) 0.57691(8) 0.0261(6) Uani 1 1 d . . . . .
H54 H 0.412726 0.216143 0.550905 0.031 Uiso 1 1 calc R U . . .
C55 C 0.48831(11) 0.2688(3) 0.57821(8) 0.0239(6) Uani 1 1 d . . . . .
H55 H 0.496913 0.315758 0.553314 0.029 Uiso 1 1 calc R U . . .
C56 C 0.52584(10) 0.2581(3) 0.61684(8) 0.0196(5) Uani 1 1 d . . . . .
C57 C 0.58065(10) 0.3140(3) 0.62258(8) 0.0199(5) Uani 1 1 d . . . . .
C58 C 0.60347(11) 0.3677(3) 0.58889(8) 0.0239(6) Uani 1 1 d . . . . .
H58 H 0.583175 0.376026 0.560224 0.029 Uiso 1 1 calc R U . . .
C59 C 0.65586(11) 0.4083(3) 0.59804(9) 0.0269(6) Uani 1 1 d . . . . .
H59 H 0.672457 0.441339 0.575330 0.032 Uiso 1 1 calc R U . . .
C60 C 0.68467(11) 0.4014(3) 0.64027(9) 0.0254(6) Uani 1 1 d . . . . .
H60 H 0.720799 0.430612 0.647195 0.030 Uiso 1 1 calc R U . . .
C61 C 0.65884(10) 0.3504(3) 0.67177(8) 0.0201(6) Uani 1 1 d . . . . .
C62 C 0.68372(10) 0.3306(3) 0.71758(8) 0.0227(6) Uani 1 1 d . . . . .
C63 C 0.74949(11) 0.3241(4) 0.77525(9) 0.0372(8) Uani 1 1 d . . . . .
H63A H 0.765921 0.407482 0.794631 0.045 Uiso 1 1 calc R U . . .
H63B H 0.774769 0.238148 0.777380 0.045 Uiso 1 1 calc R U . . .
C64 C 0.69774(11) 0.2724(4) 0.78700(9) 0.0341(8) Uani 1 1 d . . . . .
H64A H 0.701384 0.169406 0.800218 0.041 Uiso 1 1 calc R U . . .
H64B H 0.686365 0.344800 0.807488 0.041 Uiso 1 1 calc R U . . .
Cl1 Cl 0.05350(3) 0.70329(9) 0.44021(2) 0.02965(16) Uani 1 1 d . . . . .
O9 O 0.02113(12) 0.8174(3) 0.41582(9) 0.0681(9) Uani 1 1 d . . . . .
O10 O 0.03826(10) 0.5586(3) 0.42039(8) 0.0525(7) Uani 1 1 d . . . . .
O11 O 0.10712(10) 0.7352(4) 0.43961(10) 0.0865(12) Uani 1 1 d . . . . .
O12 O 0.04557(11) 0.7062(3) 0.48348(7) 0.0583(8) Uani 1 1 d . . . . .
Cl2 Cl 0.51278(3) 0.71723(8) 0.54714(2) 0.02612(15) Uani 1 1 d . . . . .
O13 O 0.46982(8) 0.6593(3) 0.51471(6) 0.0347(5) Uani 1 1 d . . . . .
O14 O 0.56175(8) 0.6958(3) 0.53309(7) 0.0420(6) Uani 1 1 d . . . . .
O15 O 0.51448(8) 0.6356(3) 0.58698(6) 0.0392(6) Uani 1 1 d . . . . .
O16 O 0.50481(10) 0.8757(3) 0.55385(8) 0.0499(6) Uani 1 1 d . . . . .
Cl3 Cl 0.37958(3) 0.40352(10) 0.73464(2) 0.03754(19) Uani 1 1 d . . . . .
O17 O 0.40344(10) 0.3806(3) 0.69803(8) 0.0533(7) Uani 1 1 d . . . . .
O18 O 0.41412(13) 0.3547(4) 0.77348(9) 0.0781(10) Uani 1 1 d . . . . .
O19 O 0.36922(16) 0.5600(4) 0.73844(8) 0.0934(13) Uani 1 1 d . . . . .
O20 O 0.33355(12) 0.3117(5) 0.72874(9) 0.0933(12) Uani 1 1 d . . . . .
Cl4 Cl 0.75058(3) 0.03638(9) 0.61600(2) 0.03122(17) Uani 1 1 d . . . . .
O21 O 0.73972(12) 0.1472(4) 0.58213(8) 0.0755(10) Uani 1 1 d . . . . .
O22 O 0.80087(9) -0.0309(3) 0.61539(7) 0.0428(6) Uani 1 1 d . . . . .
O23 O 0.75160(9) 0.1090(3) 0.65684(6) 0.0411(6) Uani 1 1 d . . . . .
O24 O 0.71110(12) -0.0764(4) 0.60987(11) 0.0922(13) Uani 1 1 d . . . . .
N17 N 0.32635(11) 0.0022(4) 0.53963(9) 0.0479(8) Uani 1 1 d . . . . .
C65 C 0.35095(12) -0.0200(4) 0.51424(10) 0.0334(7) Uani 1 1 d . . . . .
C66 C 0.38323(13) -0.0477(4) 0.48225(11) 0.0449(9) Uani 1 1 d . . . . .
H66A H 0.361763 -0.096918 0.456680 0.067 Uiso 1 1 calc R U . . .
H66B H 0.412859 -0.114416 0.494750 0.067 Uiso 1 1 calc R U . . .
H66C H 0.396865 0.049645 0.473744 0.067 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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 Fe1 N2 70.13(8) . . ?
N1 Fe1 N3 135.77(8) . . ?
N1 Fe1 N5 90.93(8) . . ?
N1 Fe1 N6 77.89(8) . . ?
N1 Fe1 N7 80.18(8) . . ?
N1 Fe1 N8 96.07(8) . . ?
N2 Fe1 N3 65.92(8) . . ?
N2 Fe1 N6 136.33(7) . . ?
N2 Fe1 N7 133.17(8) . . ?
N3 Fe1 N6 134.08(8) . . ?
N3 Fe1 N7 135.79(7) . . ?
N4 Fe1 N1 154.34(8) . . ?
N4 Fe1 N2 135.53(8) . . ?
N4 Fe1 N3 69.76(8) . . ?
N4 Fe1 N5 93.21(8) . . ?
N4 Fe1 N6 79.83(7) . . ?
N4 Fe1 N7 79.16(8) . . ?
N4 Fe1 N8 90.76(8) . . ?
N5 Fe1 N2 81.51(8) . . ?
N5 Fe1 N3 78.18(7) . . ?
N5 Fe1 N6 69.86(8) . . ?
N5 Fe1 N7 135.53(7) . . ?
N5 Fe1 N8 155.02(8) . . ?
N7 Fe1 N6 65.67(7) . . ?
N8 Fe1 N2 78.44(7) . . ?
N8 Fe1 N3 80.12(8) . . ?
N8 Fe1 N6 135.06(8) . . ?
N8 Fe1 N7 69.42(7) . . ?
C3 O1 C2 104.7(2) . . ?
C14 O2 C15 105.1(2) . . ?
C19 O3 C18 105.22(19) . . ?
C30 O4 C31 105.0(2) . . ?
C1 N1 Fe1 136.15(17) . . ?
C3 N1 Fe1 117.35(17) . . ?
C3 N1 C1 106.5(2) . . ?
C4 N2 Fe1 117.07(17) . . ?
C8 N2 Fe1 123.50(18) . . ?
C8 N2 C4 119.0(2) . . ?
C9 N3 Fe1 122.74(17) . . ?
C13 N3 Fe1 117.48(17) . . ?
C13 N3 C9 118.9(2) . . ?
C14 N4 Fe1 118.35(18) . . ?
C14 N4 C16 106.6(2) . . ?
C16 N4 Fe1 135.07(17) . . ?
C17 N5 Fe1 135.62(16) . . ?
C19 N5 Fe1 117.74(18) . . ?
C19 N5 C17 106.5(2) . . ?
C20 N6 Fe1 117.71(17) . . ?
C20 N6 C24 119.0(2) . . ?
C24 N6 Fe1 123.23(17) . . ?
C25 N7 Fe1 123.29(17) . . ?
C29 N7 Fe1 118.45(16) . . ?
C29 N7 C25 118.3(2) . . ?
C30 N8 Fe1 117.43(17) . . ?
C30 N8 C32 106.1(2) . . ?
C32 N8 Fe1 136.49(17) . . ?
N1 C1 H1A 111.0 . . ?
N1 C1 H1B 111.0 . . ?
N1 C1 C2 104.0(2) . . ?
H1A C1 H1B 109.0 . . ?
C2 C1 H1A 111.0 . . ?
C2 C1 H1B 111.0 . . ?
O1 C2 C1 104.4(2) . . ?
O1 C2 H2A 110.9 . . ?
O1 C2 H2B 110.9 . . ?
C1 C2 H2A 110.9 . . ?
C1 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
O1 C3 C4 118.6(2) . . ?
N1 C3 O1 119.6(2) . . ?
N1 C3 C4 121.8(2) . . ?
N2 C4 C3 112.2(2) . . ?
N2 C4 C5 123.0(2) . . ?
C5 C4 C3 124.7(3) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 C4 117.5(3) . . ?
C6 C5 H5 121.2 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.7(3) . . ?
C8 C7 H7 120.6 . . ?
N2 C8 C7 121.6(3) . . ?
N2 C8 C9 113.5(2) . . ?
C7 C8 C9 124.9(2) . . ?
N3 C9 C8 113.1(2) . . ?
N3 C9 C10 121.7(3) . . ?
C10 C9 C8 125.2(2) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 121.2 . . ?
C13 C12 C11 117.6(3) . . ?
C13 C12 H12 121.2 . . ?
N3 C13 C12 123.2(2) . . ?
N3 C13 C14 111.8(2) . . ?
C12 C13 C14 125.1(3) . . ?
O2 C14 C13 119.2(2) . . ?
N4 C14 O2 119.1(2) . . ?
N4 C14 C13 121.7(2) . . ?
O2 C15 H15A 110.9 . . ?
O2 C15 H15B 110.9 . . ?
O2 C15 C16 104.4(2) . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
N4 C16 C15 104.1(2) . . ?
N4 C16 H16A 110.9 . . ?
N4 C16 H16B 110.9 . . ?
C15 C16 H16A 110.9 . . ?
C15 C16 H16B 110.9 . . ?
H16A C16 H16B 109.0 . . ?
N5 C17 H17A 110.9 . . ?
N5 C17 H17B 110.9 . . ?
N5 C17 C18 104.1(2) . . ?
H17A C17 H17B 109.0 . . ?
C18 C17 H17A 110.9 . . ?
C18 C17 H17B 110.9 . . ?
O3 C18 C17 104.3(2) . . ?
O3 C18 H18A 110.9 . . ?
O3 C18 H18B 110.9 . . ?
C17 C18 H18A 110.9 . . ?
C17 C18 H18B 110.9 . . ?
H18A C18 H18B 108.9 . . ?
O3 C19 C20 118.0(2) . . ?
N5 C19 O3 119.7(2) . . ?
N5 C19 C20 122.3(2) . . ?
N6 C20 C19 112.3(2) . . ?
N6 C20 C21 122.8(3) . . ?
C21 C20 C19 124.9(2) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 C20 118.0(3) . . ?
C22 C21 H21 121.0 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.7(3) . . ?
C24 C23 H23 120.6 . . ?
N6 C24 C23 121.6(3) . . ?
N6 C24 C25 114.2(2) . . ?
C23 C24 C25 124.2(2) . . ?
N7 C25 C24 113.5(2) . . ?
N7 C25 C26 121.8(2) . . ?
C26 C25 C24 124.7(2) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 118.9(2) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(3) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 121.0 . . ?
C27 C28 C29 118.1(3) . . ?
C29 C28 H28 121.0 . . ?
N7 C29 C28 123.4(2) . . ?
N7 C29 C30 112.6(2) . . ?
C28 C29 C30 124.0(2) . . ?
O4 C30 C29 118.2(2) . . ?
N8 C30 O4 119.7(2) . . ?
N8 C30 C29 122.1(2) . . ?
O4 C31 H31A 110.9 . . ?
O4 C31 H31B 110.9 . . ?
O4 C31 C32 104.4(2) . . ?
H31A C31 H31B 108.9 . . ?
C32 C31 H31A 110.9 . . ?
C32 C31 H31B 110.9 . . ?
N8 C32 C31 104.2(2) . . ?
N8 C32 H32A 110.9 . . ?
N8 C32 H32B 110.9 . . ?
C31 C32 H32A 110.9 . . ?
C31 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?
N9 Fe2 N10 69.22(7) . . ?
N9 Fe2 N11 134.66(7) . . ?
N9 Fe2 N12 155.69(7) . . ?
N9 Fe2 N13 90.03(8) . . ?
N9 Fe2 N14 78.24(7) . . ?
N9 Fe2 N15 81.18(7) . . ?
N9 Fe2 N16 96.99(8) . . ?
N10 Fe2 N11 65.62(8) . . ?
N12 Fe2 N10 135.00(8) . . ?
N12 Fe2 N11 69.40(8) . . ?
N12 Fe2 N14 79.82(7) . . ?
N12 Fe2 N15 80.45(8) . . ?
N12 Fe2 N16 91.31(8) . . ?
N13 Fe2 N10 81.13(7) . . ?
N13 Fe2 N11 79.46(7) . . ?
N13 Fe2 N12 92.15(8) . . ?
N13 Fe2 N14 69.83(7) . . ?
N13 Fe2 N15 135.90(7) . . ?
N13 Fe2 N16 154.63(7) . . ?
N14 Fe2 N10 136.00(7) . . ?
N14 Fe2 N11 135.26(8) . . ?
N14 Fe2 N15 66.07(7) . . ?
N15 Fe2 N10 133.04(8) . . ?
N15 Fe2 N11 134.88(7) . . ?
N16 Fe2 N10 78.70(7) . . ?
N16 Fe2 N11 78.29(8) . . ?
N16 Fe2 N14 135.46(7) . . ?
N16 Fe2 N15 69.43(7) . . ?
C35 O5 C34 104.76(19) . . ?
C46 O6 C47 104.7(2) . . ?
C51 O7 C50 105.33(19) . . ?
C62 O8 C63 104.5(2) . . ?
C33 N9 Fe2 134.85(16) . . ?
C35 N9 Fe2 118.54(17) . . ?
C35 N9 C33 106.6(2) . . ?
C36 N10 Fe2 118.37(16) . . ?
C36 N10 C40 118.2(2) . . ?
C40 N10 Fe2 123.12(18) . . ?
C41 N11 Fe2 123.13(18) . . ?
C41 N11 C45 118.7(2) . . ?
C45 N11 Fe2 118.15(16) . . ?
C46 N12 Fe2 118.24(17) . . ?
C46 N12 C48 106.2(2) . . ?
C48 N12 Fe2 135.14(18) . . ?
C49 N13 Fe2 135.20(16) . . ?
C51 N13 Fe2 117.93(17) . . ?
C51 N13 C49 106.8(2) . . ?
C52 N14 Fe2 118.13(15) . . ?
C56 N14 Fe2 122.96(17) . . ?
C56 N14 C52 118.7(2) . . ?
C57 N15 Fe2 122.68(17) . . ?
C57 N15 C61 118.5(2) . . ?
C61 N15 Fe2 118.55(16) . . ?
C62 N16 Fe2 117.32(18) . . ?
C62 N16 C64 106.2(2) . . ?
C64 N16 Fe2 136.47(17) . . ?
N9 C33 H33A 110.9 . . ?
N9 C33 H33B 110.9 . . ?
N9 C33 C34 104.4(2) . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
O5 C34 C33 104.5(2) . . ?
O5 C34 H34A 110.9 . . ?
O5 C34 H34B 110.9 . . ?
C33 C34 H34A 110.9 . . ?
C33 C34 H34B 110.9 . . ?
H34A C34 H34B 108.9 . . ?
O5 C35 C36 118.5(2) . . ?
N9 C35 O5 119.7(2) . . ?
N9 C35 C36 121.8(2) . . ?
N10 C36 C35 111.5(2) . . ?
N10 C36 C37 123.4(2) . . ?
C37 C36 C35 125.1(3) . . ?
C36 C37 H37 121.0 . . ?
C38 C37 C36 118.0(3) . . ?
C38 C37 H37 121.0 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.5(2) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.2(3) . . ?
C40 C39 H39 120.4 . . ?
N10 C40 C39 121.6(3) . . ?
N10 C40 C41 113.7(2) . . ?
C39 C40 C41 124.6(2) . . ?
N11 C41 C40 114.1(2) . . ?
N11 C41 C42 121.9(3) . . ?
C42 C41 C40 124.0(2) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 C41 118.8(3) . . ?
C43 C42 H42 120.6 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.7(3) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 121.1 . . ?
C45 C44 C43 117.8(3) . . ?
C45 C44 H44 121.1 . . ?
N11 C45 C44 123.0(2) . . ?
N11 C45 C46 112.1(2) . . ?
C44 C45 C46 124.9(3) . . ?
O6 C46 C45 118.3(2) . . ?
N12 C46 O6 119.8(2) . . ?
N12 C46 C45 121.9(2) . . ?
O6 C47 H47A 110.9 . . ?
O6 C47 H47B 110.9 . . ?
O6 C47 C48 104.2(2) . . ?
H47A C47 H47B 108.9 . . ?
C48 C47 H47A 110.9 . . ?
C48 C47 H47B 110.9 . . ?
N12 C48 C47 104.3(2) . . ?
N12 C48 H48A 110.9 . . ?
N12 C48 H48B 110.9 . . ?
C47 C48 H48A 110.9 . . ?
C47 C48 H48B 110.9 . . ?
H48A C48 H48B 108.9 . . ?
N13 C49 H49A 110.9 . . ?
N13 C49 H49B 110.9 . . ?
N13 C49 C50 104.4(2) . . ?
H49A C49 H49B 108.9 . . ?
C50 C49 H49A 110.9 . . ?
C50 C49 H49B 110.9 . . ?
O7 C50 C49 104.03(19) . . ?
O7 C50 H50A 111.0 . . ?
O7 C50 H50B 111.0 . . ?
C49 C50 H50A 111.0 . . ?
C49 C50 H50B 111.0 . . ?
H50A C50 H50B 109.0 . . ?
O7 C51 C52 118.6(2) . . ?
N13 C51 O7 119.3(2) . . ?
N13 C51 C52 122.0(2) . . ?
N14 C52 C51 112.0(2) . . ?
N14 C52 C53 123.2(2) . . ?
C53 C52 C51 124.8(2) . . ?
C52 C53 H53 121.2 . . ?
C52 C53 C54 117.7(3) . . ?
C54 C53 H53 121.2 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0(2) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.7 . . ?
C54 C55 C56 118.7(2) . . ?
C56 C55 H55 120.7 . . ?
N14 C56 C55 121.7(2) . . ?
N14 C56 C57 113.9(2) . . ?
C55 C56 C57 124.4(2) . . ?
N15 C57 C56 114.1(2) . . ?
N15 C57 C58 121.7(2) . . ?
C58 C57 C56 124.2(2) . . ?
C57 C58 H58 120.7 . . ?
C59 C58 C57 118.6(2) . . ?
C59 C58 H58 120.7 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.3(2) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 121.3 . . ?
C61 C60 C59 117.4(3) . . ?
C61 C60 H60 121.3 . . ?
N15 C61 C60 123.4(2) . . ?
N15 C61 C62 112.0(2) . . ?
C60 C61 C62 124.5(2) . . ?
O8 C62 C61 117.6(2) . . ?
N16 C62 O8 119.8(2) . . ?
N16 C62 C61 122.6(2) . . ?
O8 C63 H63A 110.9 . . ?
O8 C63 H63B 110.9 . . ?
O8 C63 C64 104.3(2) . . ?
H63A C63 H63B 108.9 . . ?
C64 C63 H63A 110.9 . . ?
C64 C63 H63B 110.9 . . ?
N16 C64 C63 103.8(2) . . ?
N16 C64 H64A 111.0 . . ?
N16 C64 H64B 111.0 . . ?
C63 C64 H64A 111.0 . . ?
C63 C64 H64B 111.0 . . ?
H64A C64 H64B 109.0 . . ?
O9 Cl1 O10 107.84(15) . . ?
O11 Cl1 O9 108.9(2) . . ?
O11 Cl1 O10 110.61(18) . . ?
O11 Cl1 O12 109.96(16) . . ?
O12 Cl1 O9 108.77(18) . . ?
O12 Cl1 O10 110.71(16) . . ?
O14 Cl2 O13 109.70(13) . . ?
O14 Cl2 O15 109.32(13) . . ?
O15 Cl2 O13 109.02(13) . . ?
O16 Cl2 O13 109.54(14) . . ?
O16 Cl2 O14 109.65(15) . . ?
O16 Cl2 O15 109.60(15) . . ?
O18 Cl3 O17 110.62(19) . . ?
O19 Cl3 O17 109.07(18) . . ?
O19 Cl3 O18 108.44(19) . . ?
O19 Cl3 O20 113.3(2) . . ?
O20 Cl3 O17 107.66(17) . . ?
O20 Cl3 O18 107.8(2) . . ?
O21 Cl4 O22 108.17(15) . . ?
O21 Cl4 O23 109.50(17) . . ?
O23 Cl4 O22 110.12(13) . . ?
O24 Cl4 O21 110.4(2) . . ?
O24 Cl4 O22 110.21(19) . . ?
O24 Cl4 O23 108.47(15) . . ?
N17 C65 C66 179.0(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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
Fe1 N1 2.261(2) . ?
Fe1 N2 2.341(2) . ?
Fe1 N3 2.356(2) . ?
Fe1 N4 2.248(2) . ?
Fe1 N5 2.283(2) . ?
Fe1 N6 2.365(2) . ?
Fe1 N7 2.365(2) . ?
Fe1 N8 2.309(2) . ?
O1 C2 1.471(3) . ?
O1 C3 1.342(3) . ?
O2 C14 1.343(3) . ?
O2 C15 1.466(3) . ?
O3 C18 1.467(3) . ?
O3 C19 1.345(3) . ?
O4 C30 1.342(3) . ?
O4 C31 1.463(3) . ?
N1 C1 1.475(3) . ?
N1 C3 1.270(3) . ?
N2 C4 1.334(3) . ?
N2 C8 1.333(3) . ?
N3 C9 1.339(3) . ?
N3 C13 1.336(3) . ?
N4 C14 1.276(3) . ?
N4 C16 1.476(3) . ?
N5 C17 1.484(3) . ?
N5 C19 1.268(3) . ?
N6 C20 1.337(3) . ?
N6 C24 1.338(3) . ?
N7 C25 1.348(3) . ?
N7 C29 1.333(3) . ?
N8 C30 1.275(3) . ?
N8 C32 1.481(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.523(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.465(4) . ?
C4 C5 1.388(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(4) . ?
C8 C9 1.485(4) . ?
C9 C10 1.386(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(4) . ?
C13 C14 1.461(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.523(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.532(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.472(4) . ?
C20 C21 1.387(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(4) . ?
C24 C25 1.478(4) . ?
C25 C26 1.387(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(4) . ?
C29 C30 1.470(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.529(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
Fe2 N9 2.271(2) . ?
Fe2 N10 2.363(2) . ?
Fe2 N11 2.369(2) . ?
Fe2 N12 2.283(2) . ?
Fe2 N13 2.273(2) . ?
Fe2 N14 2.351(2) . ?
Fe2 N15 2.356(2) . ?
Fe2 N16 2.309(2) . ?
O5 C34 1.468(3) . ?
O5 C35 1.345(3) . ?
O6 C46 1.343(3) . ?
O6 C47 1.474(3) . ?
O7 C50 1.469(3) . ?
O7 C51 1.344(3) . ?
O8 C62 1.345(3) . ?
O8 C63 1.464(3) . ?
N9 C33 1.472(3) . ?
N9 C35 1.271(3) . ?
N10 C36 1.334(3) . ?
N10 C40 1.341(3) . ?
N11 C41 1.334(3) . ?
N11 C45 1.338(3) . ?
N12 C46 1.271(3) . ?
N12 C48 1.481(3) . ?
N13 C49 1.473(3) . ?
N13 C51 1.272(3) . ?
N14 C52 1.338(3) . ?
N14 C56 1.337(3) . ?
N15 C57 1.338(3) . ?
N15 C61 1.343(3) . ?
N16 C62 1.267(3) . ?
N16 C64 1.480(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.528(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.467(3) . ?
C36 C37 1.383(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.367(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(4) . ?
C40 C41 1.478(4) . ?
C41 C42 1.391(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.374(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(4) . ?
C45 C46 1.469(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.523(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.535(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.466(3) . ?
C52 C53 1.379(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.372(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.396(3) . ?
C56 C57 1.475(4) . ?
C57 C58 1.395(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.373(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.387(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.377(4) . ?
C61 C62 1.465(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.527(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
Cl1 O9 1.424(3) . ?
Cl1 O10 1.432(2) . ?
Cl1 O11 1.417(3) . ?
Cl1 O12 1.418(2) . ?
Cl2 O13 1.440(2) . ?
Cl2 O14 1.435(2) . ?
Cl2 O15 1.436(2) . ?
Cl2 O16 1.425(2) . ?
Cl3 O17 1.427(2) . ?
Cl3 O18 1.425(3) . ?
Cl3 O19 1.406(3) . ?
Cl3 O20 1.416(3) . ?
Cl4 O21 1.426(3) . ?
Cl4 O22 1.431(2) . ?
Cl4 O23 1.430(2) . ?
Cl4 O24 1.405(3) . ?
N17 C65 1.134(4) . ?
C65 C66 1.452(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 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
Fe1 N1 C1 C2 -173.4(2) . . . . ?
Fe1 N1 C3 O1 176.58(18) . . . . ?
Fe1 N1 C3 C4 -5.7(3) . . . . ?
Fe1 N2 C4 C3 11.4(3) . . . . ?
Fe1 N2 C4 C5 -170.7(2) . . . . ?
Fe1 N2 C8 C7 171.03(19) . . . . ?
Fe1 N2 C8 C9 -7.9(3) . . . . ?
Fe1 N3 C9 C8 -11.6(3) . . . . ?
Fe1 N3 C9 C10 167.78(18) . . . . ?
Fe1 N3 C13 C12 -170.8(2) . . . . ?
Fe1 N3 C13 C14 9.4(3) . . . . ?
Fe1 N4 C14 O2 177.15(17) . . . . ?
Fe1 N4 C14 C13 -3.7(3) . . . . ?
Fe1 N4 C16 C15 -172.7(2) . . . . ?
Fe1 N5 C17 C18 178.31(19) . . . . ?
Fe1 N5 C19 O3 -177.37(18) . . . . ?
Fe1 N5 C19 C20 2.9(3) . . . . ?
Fe1 N6 C20 C19 0.3(3) . . . . ?
Fe1 N6 C20 C21 -178.5(2) . . . . ?
Fe1 N6 C24 C23 176.96(19) . . . . ?
Fe1 N6 C24 C25 -3.3(3) . . . . ?
Fe1 N7 C25 C24 -1.7(3) . . . . ?
Fe1 N7 C25 C26 177.8(2) . . . . ?
Fe1 N7 C29 C28 -177.2(2) . . . . ?
Fe1 N7 C29 C30 2.6(3) . . . . ?
Fe1 N8 C30 O4 178.57(17) . . . . ?
Fe1 N8 C30 C29 -1.3(3) . . . . ?
Fe1 N8 C32 C31 176.7(2) . . . . ?
O1 C3 C4 N2 173.7(2) . . . . ?
O1 C3 C4 C5 -4.2(4) . . . . ?
O2 C15 C16 N4 -8.6(3) . . . . ?
O3 C19 C20 N6 178.1(2) . . . . ?
O3 C19 C20 C21 -3.1(4) . . . . ?
O4 C31 C32 N8 7.4(3) . . . . ?
N1 C1 C2 O1 -8.7(3) . . . . ?
N1 C3 C4 N2 -4.1(4) . . . . ?
N1 C3 C4 C5 178.1(3) . . . . ?
N2 C4 C5 C6 -0.9(4) . . . . ?
N2 C8 C9 N3 12.0(3) . . . . ?
N2 C8 C9 C10 -167.3(2) . . . . ?
N3 C9 C10 C11 2.6(4) . . . . ?
N3 C13 C14 O2 175.1(2) . . . . ?
N3 C13 C14 N4 -4.1(4) . . . . ?
N5 C17 C18 O3 -3.8(3) . . . . ?
N5 C19 C20 N6 -2.2(4) . . . . ?
N5 C19 C20 C21 176.6(3) . . . . ?
N6 C20 C21 C22 1.4(4) . . . . ?
N6 C24 C25 N7 3.1(3) . . . . ?
N6 C24 C25 C26 -176.4(3) . . . . ?
N7 C25 C26 C27 -0.4(4) . . . . ?
N7 C29 C30 O4 179.2(2) . . . . ?
N7 C29 C30 N8 -0.9(4) . . . . ?
C1 N1 C3 O1 -4.7(3) . . . . ?
C1 N1 C3 C4 173.1(2) . . . . ?
C2 O1 C3 N1 -1.3(3) . . . . ?
C2 O1 C3 C4 -179.1(2) . . . . ?
C3 O1 C2 C1 6.3(3) . . . . ?
C3 N1 C1 C2 8.1(3) . . . . ?
C3 C4 C5 C6 176.7(3) . . . . ?
C4 N2 C8 C7 -1.4(4) . . . . ?
C4 N2 C8 C9 179.6(2) . . . . ?
C4 C5 C6 C7 -1.2(4) . . . . ?
C5 C6 C7 C8 1.9(4) . . . . ?
C6 C7 C8 N2 -0.6(4) . . . . ?
C6 C7 C8 C9 178.2(3) . . . . ?
C7 C8 C9 N3 -166.9(2) . . . . ?
C7 C8 C9 C10 13.8(4) . . . . ?
C8 N2 C4 C3 -175.7(2) . . . . ?
C8 N2 C4 C5 2.2(4) . . . . ?
C8 C9 C10 C11 -178.2(2) . . . . ?
C9 N3 C13 C12 -0.9(4) . . . . ?
C9 N3 C13 C14 179.3(2) . . . . ?
C9 C10 C11 C12 -1.2(4) . . . . ?
C10 C11 C12 C13 -1.0(4) . . . . ?
C11 C12 C13 N3 2.1(4) . . . . ?
C11 C12 C13 C14 -178.1(2) . . . . ?
C12 C13 C14 O2 -4.7(4) . . . . ?
C12 C13 C14 N4 176.1(3) . . . . ?
C13 N3 C9 C8 179.1(2) . . . . ?
C13 N3 C9 C10 -1.5(4) . . . . ?
C14 O2 C15 C16 7.3(3) . . . . ?
C14 N4 C16 C15 6.9(3) . . . . ?
C15 O2 C14 N4 -3.3(3) . . . . ?
C15 O2 C14 C13 177.5(2) . . . . ?
C16 N4 C14 O2 -2.5(3) . . . . ?
C16 N4 C14 C13 176.7(2) . . . . ?
C17 N5 C19 O3 -1.1(3) . . . . ?
C17 N5 C19 C20 179.2(2) . . . . ?
C18 O3 C19 N5 -1.5(3) . . . . ?
C18 O3 C19 C20 178.2(2) . . . . ?
C19 O3 C18 C17 3.2(3) . . . . ?
C19 N5 C17 C18 3.1(3) . . . . ?
C19 C20 C21 C22 -177.2(3) . . . . ?
C20 N6 C24 C23 -1.8(4) . . . . ?
C20 N6 C24 C25 177.9(2) . . . . ?
C20 C21 C22 C23 -1.7(4) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 N6 1.5(4) . . . . ?
C22 C23 C24 C25 -178.2(3) . . . . ?
C23 C24 C25 N7 -177.2(2) . . . . ?
C23 C24 C25 C26 3.3(4) . . . . ?
C24 N6 C20 C19 179.1(2) . . . . ?
C24 N6 C20 C21 0.3(4) . . . . ?
C24 C25 C26 C27 179.1(3) . . . . ?
C25 N7 C29 C28 1.7(4) . . . . ?
C25 N7 C29 C30 -178.5(2) . . . . ?
C25 C26 C27 C28 1.1(4) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
C27 C28 C29 N7 -1.0(4) . . . . ?
C27 C28 C29 C30 179.3(3) . . . . ?
C28 C29 C30 O4 -1.0(4) . . . . ?
C28 C29 C30 N8 178.9(3) . . . . ?
C29 N7 C25 C24 179.4(2) . . . . ?
C29 N7 C25 C26 -1.0(4) . . . . ?
C30 O4 C31 C32 -7.6(3) . . . . ?
C30 N8 C32 C31 -4.5(3) . . . . ?
C31 O4 C30 N8 5.5(3) . . . . ?
C31 O4 C30 C29 -174.7(2) . . . . ?
C32 N8 C30 O4 -0.5(3) . . . . ?
C32 N8 C30 C29 179.7(2) . . . . ?
Fe2 N9 C33 C34 176.06(18) . . . . ?
Fe2 N9 C35 O5 -179.37(17) . . . . ?
Fe2 N9 C35 C36 -0.1(3) . . . . ?
Fe2 N10 C36 C35 8.0(3) . . . . ?
Fe2 N10 C36 C37 -171.1(2) . . . . ?
Fe2 N10 C40 C39 171.37(19) . . . . ?
Fe2 N10 C40 C41 -6.7(3) . . . . ?
Fe2 N11 C41 C40 -1.1(3) . . . . ?
Fe2 N11 C41 C42 178.7(2) . . . . ?
Fe2 N11 C45 C44 179.2(2) . . . . ?
Fe2 N11 C45 C46 0.5(3) . . . . ?
Fe2 N12 C46 O6 173.86(17) . . . . ?
Fe2 N12 C46 C45 -5.8(3) . . . . ?
Fe2 N12 C48 C47 -177.80(19) . . . . ?
Fe2 N13 C49 C50 175.40(19) . . . . ?
Fe2 N13 C51 O7 -178.82(17) . . . . ?
Fe2 N13 C51 C52 0.8(3) . . . . ?
Fe2 N14 C52 C51 -2.3(3) . . . . ?
Fe2 N14 C52 C53 175.7(2) . . . . ?
Fe2 N14 C56 C55 -174.0(2) . . . . ?
Fe2 N14 C56 C57 5.6(3) . . . . ?
Fe2 N15 C57 C56 4.0(3) . . . . ?
Fe2 N15 C57 C58 -174.4(2) . . . . ?
Fe2 N15 C61 C60 173.1(2) . . . . ?
Fe2 N15 C61 C62 -3.9(3) . . . . ?
Fe2 N16 C62 O8 179.47(19) . . . . ?
Fe2 N16 C62 C61 -0.8(4) . . . . ?
Fe2 N16 C64 C63 173.6(2) . . . . ?
O5 C35 C36 N10 173.9(2) . . . . ?
O5 C35 C36 C37 -7.0(4) . . . . ?
O6 C47 C48 N12 9.0(3) . . . . ?
O7 C51 C52 N14 -179.4(2) . . . . ?
O7 C51 C52 C53 2.7(4) . . . . ?
O8 C63 C64 N16 11.6(3) . . . . ?
N9 C33 C34 O5 3.1(3) . . . . ?
N9 C35 C36 N10 -5.4(4) . . . . ?
N9 C35 C36 C37 173.7(3) . . . . ?
N10 C36 C37 C38 -0.8(4) . . . . ?
N10 C40 C41 N11 4.8(3) . . . . ?
N10 C40 C41 C42 -174.9(2) . . . . ?
N11 C41 C42 C43 2.3(4) . . . . ?
N11 C45 C46 O6 -176.2(2) . . . . ?
N11 C45 C46 N12 3.5(4) . . . . ?
N13 C49 C50 O7 2.6(3) . . . . ?
N13 C51 C52 N14 1.0(4) . . . . ?
N13 C51 C52 C53 -176.9(3) . . . . ?
N14 C52 C53 C54 -1.5(4) . . . . ?
N14 C56 C57 N15 -6.0(3) . . . . ?
N14 C56 C57 C58 172.4(3) . . . . ?
N15 C57 C58 C59 2.0(4) . . . . ?
N15 C61 C62 O8 -177.1(2) . . . . ?
N15 C61 C62 N16 3.1(4) . . . . ?
C33 N9 C35 O5 -1.6(3) . . . . ?
C33 N9 C35 C36 177.7(2) . . . . ?
C34 O5 C35 N9 3.7(3) . . . . ?
C34 O5 C35 C36 -175.6(2) . . . . ?
C35 O5 C34 C33 -3.9(3) . . . . ?
C35 N9 C33 C34 -1.2(3) . . . . ?
C35 C36 C37 C38 -179.8(2) . . . . ?
C36 N10 C40 C39 -1.9(4) . . . . ?
C36 N10 C40 C41 179.9(2) . . . . ?
C36 C37 C38 C39 -1.6(4) . . . . ?
C37 C38 C39 C40 2.1(4) . . . . ?
C38 C39 C40 N10 -0.4(4) . . . . ?
C38 C39 C40 C41 177.5(2) . . . . ?
C39 C40 C41 N11 -173.2(2) . . . . ?
C39 C40 C41 C42 7.0(4) . . . . ?
C40 N10 C36 C35 -178.3(2) . . . . ?
C40 N10 C36 C37 2.5(4) . . . . ?
C40 C41 C42 C43 -177.9(3) . . . . ?
C41 N11 C45 C44 -0.2(4) . . . . ?
C41 N11 C45 C46 -179.0(2) . . . . ?
C41 C42 C43 C44 -0.6(4) . . . . ?
C42 C43 C44 C45 -1.3(4) . . . . ?
C43 C44 C45 N11 1.8(4) . . . . ?
C43 C44 C45 C46 -179.6(3) . . . . ?
C44 C45 C46 O6 5.1(4) . . . . ?
C44 C45 C46 N12 -175.2(3) . . . . ?
C45 N11 C41 C40 178.3(2) . . . . ?
C45 N11 C41 C42 -1.9(4) . . . . ?
C46 O6 C47 C48 -8.7(3) . . . . ?
C46 N12 C48 C47 -6.2(3) . . . . ?
C47 O6 C46 N12 5.5(3) . . . . ?
C47 O6 C46 C45 -174.8(2) . . . . ?
C48 N12 C46 O6 0.5(3) . . . . ?
C48 N12 C46 C45 -179.1(2) . . . . ?
C49 N13 C51 O7 -1.9(3) . . . . ?
C49 N13 C51 C52 177.7(2) . . . . ?
C50 O7 C51 N13 3.7(3) . . . . ?
C50 O7 C51 C52 -175.9(2) . . . . ?
C51 O7 C50 C49 -3.6(3) . . . . ?
C51 N13 C49 C50 -0.7(3) . . . . ?
C51 C52 C53 C54 176.2(3) . . . . ?
C52 N14 C56 C55 1.1(4) . . . . ?
C52 N14 C56 C57 -179.3(2) . . . . ?
C52 C53 C54 C55 1.2(4) . . . . ?
C53 C54 C55 C56 0.2(4) . . . . ?
C54 C55 C56 N14 -1.4(4) . . . . ?
C54 C55 C56 C57 179.0(3) . . . . ?
C55 C56 C57 N15 173.7(3) . . . . ?
C55 C56 C57 C58 -8.0(4) . . . . ?
C56 N14 C52 C51 -177.6(2) . . . . ?
C56 N14 C52 C53 0.4(4) . . . . ?
C56 C57 C58 C59 -176.2(3) . . . . ?
C57 N15 C61 C60 -1.5(4) . . . . ?
C57 N15 C61 C62 -178.5(2) . . . . ?
C57 C58 C59 C60 -2.5(4) . . . . ?
C58 C59 C60 C61 1.0(4) . . . . ?
C59 C60 C61 N15 1.0(4) . . . . ?
C59 C60 C61 C62 177.6(3) . . . . ?
C60 C61 C62 O8 6.0(4) . . . . ?
C60 C61 C62 N16 -173.8(3) . . . . ?
C61 N15 C57 C56 178.4(2) . . . . ?
C61 N15 C57 C58 -0.1(4) . . . . ?
C62 O8 C63 C64 -11.3(3) . . . . ?
C62 N16 C64 C63 -7.8(3) . . . . ?
C63 O8 C62 N16 7.3(4) . . . . ?
C63 O8 C62 C61 -172.5(3) . . . . ?
C64 N16 C62 O8 0.6(4) . . . . ?
C64 N16 C62 C61 -179.7(3) . . . . ?
