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#$Date: 2024-12-06 18:38:23 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296388 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/26/1572677.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_1572677
loop_
_publ_author_name
'Sarkar, Sabyasachi'
'Wu, Chang-Quan'
'Manna, Santanu'
'Samanta, Deepannita'
'Chen, Peter P.-Y.'
'Rath, Sankar Prasad'
_publ_section_title
;
 Probing substrate binding inside a paramagnetic cavity: a NMR
 spectroscopy toolbox for combined experimental and theoretical
 investigation.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              17407
_journal_page_last               17417
_journal_paper_doi               10.1039/d4sc05432f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C94 H101 F10 Fe2 N9 O2'
_chemical_formula_weight         1690.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-21 deposited with the CCDC.	2024-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.218(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.122(3)
_cell_length_b                   14.8098(17)
_cell_length_c                   35.216(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.5
_cell_volume                     17514(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1478
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            106954
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.281
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       block
_exptl_crystal_F_000             7088
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         16294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0794P)²+86.6515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.2435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8006
_reflns_number_total             16294
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05432f2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1572675--1572677.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               1572677
_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_min   0.931
_shelx_estimated_absorpt_t_max   0.961
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.18352(3) 0.72680(6) 0.20864(3) 0.0626(3) Uani 1 1 d . . . . .
Fe2 Fe 0.03509(3) 0.87385(5) 0.09117(2) 0.0411(2) Uani 1 1 d . . . . .
O1 O 0.13934(13) 0.7818(3) 0.17825(13) 0.0606(12) Uani 1 1 d . . . . .
O2 O -0.02096(12) 0.8534(2) 0.07669(10) 0.0446(10) Uani 1 1 d . . . . .
F1 F 0.13202(11) 0.9486(3) 0.21083(12) 0.0721(11) Uani 1 1 d . . . . .
F2 F 0.13163(13) 1.1010(2) 0.16903(13) 0.0863(13) Uani 1 1 d . . . . .
F3 F 0.13820(13) 1.0934(3) 0.09298(13) 0.0897(14) Uani 1 1 d . . . . .
F4 F 0.14705(12) 0.9298(3) 0.06000(12) 0.0783(12) Uani 1 1 d . . . . .
F5 F 0.14767(12) 0.7772(2) 0.10136(11) 0.0692(11) Uani 1 1 d . . . . .
F6 F -0.05108(13) 0.9527(3) 0.13137(11) 0.0783(12) Uani 1 1 d . . . . .
F7 F -0.09290(16) 0.8758(5) 0.17971(14) 0.144(3) Uani 1 1 d . . . . .
F8 F -0.1099(2) 0.6961(6) 0.17354(19) 0.193(4) Uani 1 1 d . . . . .
F9 F -0.0806(2) 0.5951(4) 0.1206(2) 0.190(4) Uani 1 1 d . . . . .
F10 F -0.03665(15) 0.6724(3) 0.07193(16) 0.1059(17) Uani 1 1 d . . . . .
N1 N 0.17150(18) 0.5917(3) 0.19936(16) 0.0639(15) Uani 1 1 d . . . . .
N2 N 0.16755(18) 0.7151(4) 0.26208(17) 0.0691(16) Uani 1 1 d . . . . .
N3 N 0.21558(18) 0.8408(4) 0.23039(19) 0.0758(18) Uani 1 1 d . . . . .
N4 N 0.21882(16) 0.7171(4) 0.16728(17) 0.0639(15) Uani 1 1 d . . . . .
N5 N 0.05708(14) 0.8567(3) 0.04115(12) 0.0433(12) Uani 1 1 d . . . . .
N6 N 0.03866(15) 1.0111(3) 0.08393(13) 0.0442(12) Uani 1 1 d . . . . .
N7 N 0.03969(15) 0.8999(3) 0.14922(13) 0.0444(12) Uani 1 1 d . . . . .
N8 N 0.05421(14) 0.7441(3) 0.10496(12) 0.0407(11) Uani 1 1 d . . . . .
N9 N 0.13926(17) 0.5726(3) 0.06673(16) 0.0578(14) Uani 1 1 d . . . . .
H9A H 0.135341 0.612971 0.084007 0.069 Uiso 1 1 calc R U . . .
C1 C 0.1756(2) 0.5416(4) 0.1668(2) 0.071(2) Uani 1 1 d . . . . .
C2 C 0.1540(3) 0.4553(5) 0.1680(2) 0.083(2) Uani 1 1 d . . . . .
C3 C 0.1392(3) 0.4547(5) 0.2016(2) 0.083(2) Uani 1 1 d . . . . .
C4 C 0.1496(2) 0.5395(4) 0.2206(2) 0.069(2) Uani 1 1 d . . . . .
C5 C 0.1387(2) 0.5644(5) 0.2553(2) 0.069(2) Uani 1 1 d . . . . .
H5A H 0.124193 0.520907 0.267052 0.083 Uiso 1 1 calc R U . . .
C6 C 0.1466(2) 0.6451(5) 0.2747(2) 0.071(2) Uani 1 1 d . . . . .
C7 C 0.1345(2) 0.6678(6) 0.3103(2) 0.077(2) Uani 1 1 d . . . . .
C8 C 0.1485(3) 0.7523(6) 0.3195(2) 0.087(3) Uani 1 1 d . . . . .
C9 C 0.1695(3) 0.7813(6) 0.2900(2) 0.079(2) Uani 1 1 d . . . . .
C10 C 0.1901(3) 0.8625(6) 0.2890(3) 0.091(3) Uani 1 1 d . . . . .
H10A H 0.189571 0.902407 0.309985 0.109 Uiso 1 1 calc R U . . .
C11 C 0.2106(3) 0.8914(6) 0.2619(3) 0.084(2) Uani 1 1 d . . . . .
C12 C 0.2295(3) 0.9763(6) 0.2613(3) 0.100(3) Uani 1 1 d . . . . .
C13 C 0.2463(3) 0.9785(6) 0.2292(4) 0.100(3) Uani 1 1 d . . . . .
C14 C 0.2381(2) 0.8938(5) 0.2091(3) 0.080(2) Uani 1 1 d . . . . .
C15 C 0.2494(2) 0.8678(5) 0.1757(3) 0.081(2) Uani 1 1 d . . . . .
H15A H 0.264854 0.910217 0.164565 0.097 Uiso 1 1 calc R U . . .
C16 C 0.2413(2) 0.7888(5) 0.1562(3) 0.074(2) Uani 1 1 d . . . . .
C17 C 0.2534(3) 0.7688(6) 0.1206(3) 0.084(2) Uani 1 1 d . . . . .
C18 C 0.2381(3) 0.6884(6) 0.1097(3) 0.088(3) Uani 1 1 d . . . . .
C19 C 0.2175(2) 0.6525(5) 0.1385(2) 0.070(2) Uani 1 1 d . . . . .
C20 C 0.1972(2) 0.5703(5) 0.1389(2) 0.070(2) Uani 1 1 d . . . . .
C21 C 0.1445(3) 0.3755(6) 0.1373(2) 0.093(3) Uani 1 1 d . . . . .
H21A H 0.117685 0.350518 0.137758 0.111 Uiso 1 1 calc R U . . .
H21B H 0.145154 0.398330 0.111009 0.111 Uiso 1 1 calc R U . . .
C22 C 0.1749(3) 0.3051(6) 0.1477(3) 0.110(3) Uani 1 1 d . . . . .
H22A H 0.171183 0.257759 0.127974 0.165 Uiso 1 1 calc R U . . .
H22B H 0.172313 0.278877 0.172723 0.165 Uiso 1 1 calc R U . . .
H22C H 0.201446 0.331716 0.149453 0.165 Uiso 1 1 calc R U . . .
C23 C 0.1133(3) 0.3808(5) 0.2160(2) 0.091(3) Uani 1 1 d . . . . .
H23A H 0.091877 0.409141 0.227583 0.109 Uiso 1 1 calc R U . . .
H23B H 0.100783 0.342459 0.194191 0.109 Uiso 1 1 calc R U . . .
C24 C 0.1390(3) 0.3252(6) 0.2452(2) 0.093(3) Uani 1 1 d . . . . .
H24A H 0.123234 0.275965 0.253459 0.139 Uiso 1 1 calc R U . . .
H24B H 0.149799 0.362822 0.267470 0.139 Uiso 1 1 calc R U . . .
H24C H 0.160866 0.299988 0.233939 0.139 Uiso 1 1 calc R U . . .
C25 C 0.1097(3) 0.6086(6) 0.3313(2) 0.088(3) Uani 1 1 d . . . . .
H25A H 0.112561 0.628576 0.358512 0.105 Uiso 1 1 calc R U . . .
H25B H 0.119200 0.545454 0.331172 0.105 Uiso 1 1 calc R U . . .
C26 C 0.0663(3) 0.6135(7) 0.3121(3) 0.112(3) Uani 1 1 d . . . . .
H26A H 0.050718 0.570973 0.324739 0.168 Uiso 1 1 calc R U . . .
H26B H 0.063840 0.597784 0.284787 0.168 Uiso 1 1 calc R U . . .
H26C H 0.056321 0.674924 0.314499 0.168 Uiso 1 1 calc R U . . .
C27 C 0.1420(3) 0.8073(7) 0.3544(2) 0.109(3) Uani 1 1 d . . . . .
H27A H 0.166506 0.841997 0.364272 0.131 Uiso 1 1 calc R U . . .
H27B H 0.137251 0.765577 0.375115 0.131 Uiso 1 1 calc R U . . .
C28 C 0.1070(3) 0.8727(6) 0.3454(2) 0.110(3) Uani 1 1 d . . . . .
H28A H 0.104992 0.908072 0.368550 0.165 Uiso 1 1 calc R U . . .
H28B H 0.082308 0.838593 0.337384 0.165 Uiso 1 1 calc R U . . .
H28C H 0.111187 0.913498 0.324615 0.165 Uiso 1 1 calc R U . . .
C29 C 0.2277(3) 1.0488(7) 0.2918(3) 0.132(4) Uani 1 1 d . . . . .
H29A H 0.251080 1.089168 0.293226 0.159 Uiso 1 1 calc R U . . .
H29B H 0.229217 1.019542 0.317293 0.159 Uiso 1 1 calc R U . . .
C30 C 0.1891(3) 1.1058(7) 0.2828(4) 0.152(5) Uani 1 1 d . . . . .
H30A H 0.190139 1.154338 0.301838 0.228 Uiso 1 1 calc R U . . .
H30B H 0.166039 1.067090 0.283887 0.228 Uiso 1 1 calc R U . . .
H30C H 0.186719 1.131957 0.256912 0.228 Uiso 1 1 calc R U . . .
C31 C 0.2677(3) 1.0563(6) 0.2141(4) 0.132(4) Uani 1 1 d . . . . .
H31A H 0.289668 1.032516 0.202033 0.158 Uiso 1 1 calc R U . . .
H31B H 0.279365 1.095736 0.235824 0.158 Uiso 1 1 calc R U . . .
C32 C 0.2393(3) 1.1122(6) 0.1841(5) 0.171(6) Uani 1 1 d . . . . .
H32A H 0.253834 1.163156 0.175546 0.257 Uiso 1 1 calc R U . . .
H32B H 0.217227 1.135011 0.195834 0.257 Uiso 1 1 calc R U . . .
H32C H 0.228708 1.074042 0.161921 0.257 Uiso 1 1 calc R U . . .
C33 C 0.2761(3) 0.8345(6) 0.0996(3) 0.103(3) Uani 1 1 d . . . . .
H33A H 0.289639 0.800944 0.081361 0.124 Uiso 1 1 calc R U . . .
H33B H 0.296691 0.865403 0.118495 0.124 Uiso 1 1 calc R U . . .
C34 C 0.2473(3) 0.9064(7) 0.0770(4) 0.155(5) Uani 1 1 d . . . . .
H34A H 0.262557 0.948206 0.063740 0.233 Uiso 1 1 calc R U . . .
H34B H 0.234092 0.940028 0.095130 0.233 Uiso 1 1 calc R U . . .
H34C H 0.227178 0.875813 0.057992 0.233 Uiso 1 1 calc R U . . .
C35 C 0.2385(3) 0.6550(7) 0.0639(4) 0.145(5) Uani 1 1 d . . . . .
H35A H 0.215414 0.615827 0.054035 0.175 Uiso 1 1 calc R U . . .
H35B H 0.238561 0.707337 0.046416 0.175 Uiso 1 1 calc R U . . .
C36 C 0.2740(3) 0.6075(8) 0.0681(3) 0.150(5) Uani 1 1 d . . . . .
H36A H 0.276480 0.579134 0.043508 0.225 Uiso 1 1 calc R U . . .
H36B H 0.274291 0.560717 0.087862 0.225 Uiso 1 1 calc R U . . .
H36C H 0.296348 0.648953 0.075976 0.225 Uiso 1 1 calc R U . . .
C37 C 0.2004(2) 0.5047(4) 0.1064(2) 0.0640(19) Uani 1 1 d . . . . .
H37A H 0.226732 0.513115 0.098884 0.077 Uiso 1 1 calc R U . . .
H37B H 0.199640 0.442539 0.116634 0.077 Uiso 1 1 calc R U . . .
C38 C 0.1702(2) 0.5115(4) 0.0718(2) 0.0617(19) Uani 1 1 d . . . . .
C39 C 0.1655(2) 0.4621(5) 0.0377(2) 0.072(2) Uani 1 1 d . . . . .
C40 C 0.1316(2) 0.4938(4) 0.0124(2) 0.0606(18) Uani 1 1 d . . . . .
C41 C 0.1154(2) 0.5626(4) 0.03136(19) 0.0562(17) Uani 1 1 d . . . . .
C42 C 0.2023(6) 0.3924(6) 0.0270(4) 0.194(9) Uani 1 1 d . . . . .
H42A H 0.203860 0.392225 -0.000811 0.233 Uiso 1 1 calc R U . . .
H42B H 0.228797 0.406032 0.042562 0.233 Uiso 1 1 calc R U . . .
C43 C 0.1867(4) 0.3188(14) 0.0380(5) 0.234(10) Uani 1 1 d . . . . .
H43A H 0.203147 0.266909 0.033525 0.351 Uiso 1 1 calc R U . . .
H43B H 0.159775 0.311149 0.023159 0.351 Uiso 1 1 calc R U . . .
H43C H 0.185489 0.322906 0.065518 0.351 Uiso 1 1 calc R U . . .
C44 C 0.1168(3) 0.4619(5) -0.0275(2) 0.081(2) Uani 1 1 d . . . . .
H44A H 0.088831 0.481013 -0.035793 0.098 Uiso 1 1 calc R U . . .
H44B H 0.117786 0.395125 -0.028282 0.098 Uiso 1 1 calc R U . . .
C45 C 0.1432(4) 0.5021(6) -0.0557(3) 0.122(4) Uani 1 1 d . . . . .
H45A H 0.134384 0.477557 -0.081649 0.183 Uiso 1 1 calc R U . . .
H45B H 0.171131 0.485892 -0.046611 0.183 Uiso 1 1 calc R U . . .
H45C H 0.140527 0.568011 -0.056432 0.183 Uiso 1 1 calc R U . . .
C51 C 0.07234(18) 0.7789(4) 0.02649(16) 0.0432(14) Uani 1 1 d . . . . .
C52 C 0.08567(19) 0.8011(4) -0.00937(17) 0.0509(16) Uani 1 1 d . . . . .
C53 C 0.07451(19) 0.8885(4) -0.01803(16) 0.0495(16) Uani 1 1 d . . . . .
C54 C 0.05788(18) 0.9231(4) 0.01348(16) 0.0452(15) Uani 1 1 d . . . . .
C55 C 0.04683(18) 1.0123(4) 0.01648(16) 0.0461(15) Uani 1 1 d . . . . .
H55A H 0.044506 1.047879 -0.006245 0.055 Uiso 1 1 calc R U . . .
C56 C 0.03884(19) 1.0548(4) 0.04912(16) 0.0465(15) Uani 1 1 d . . . . .
C57 C 0.0328(2) 1.1504(4) 0.05309(17) 0.0513(16) Uani 1 1 d . . . . .
C58 C 0.0301(2) 1.1650(4) 0.09080(18) 0.0559(17) Uani 1 1 d . . . . .
C59 C 0.0334(2) 1.0785(4) 0.10980(17) 0.0511(16) Uani 1 1 d . . . . .
C60 C 0.0330(2) 1.0642(4) 0.14822(17) 0.0529(16) Uani 1 1 d . . . . .
H60A H 0.030614 1.116119 0.163485 0.063 Uiso 1 1 calc R U . . .
C61 C 0.03580(19) 0.9821(4) 0.16684(16) 0.0457(15) Uani 1 1 d . . . . .
C62 C 0.03498(19) 0.9687(4) 0.20753(16) 0.0488(15) Uani 1 1 d . . . . .
C63 C 0.03728(18) 0.8788(4) 0.21417(15) 0.0444(14) Uani 1 1 d . . . . .
C64 C 0.04102(17) 0.8361(4) 0.17787(15) 0.0417(14) Uani 1 1 d . . . . .
C65 C 0.04460(18) 0.7452(4) 0.17241(16) 0.0448(15) Uani 1 1 d . . . . .
H65A H 0.043575 0.707645 0.194092 0.054 Uiso 1 1 calc R U . . .
C66 C 0.04960(18) 0.7017(4) 0.13854(15) 0.0419(14) Uani 1 1 d . . . . .
C67 C 0.05049(19) 0.6059(4) 0.13419(16) 0.0485(16) Uani 1 1 d . . . . .
C68 C 0.05486(19) 0.5885(4) 0.09721(16) 0.0485(16) Uani 1 1 d . . . . .
C69 C 0.05920(19) 0.6755(4) 0.07891(16) 0.0454(15) Uani 1 1 d . . . . .
C70 C 0.06984(18) 0.6926(3) 0.04280(15) 0.0413(14) Uani 1 1 d . . . . .
C71 C 0.1135(2) 0.7508(5) -0.03027(18) 0.0617(19) Uani 1 1 d . . . . .
H71A H 0.113406 0.779042 -0.055775 0.074 Uiso 1 1 calc R U . . .
H71B H 0.104415 0.687589 -0.034526 0.074 Uiso 1 1 calc R U . . .
C72 C 0.1554(2) 0.7522(5) -0.0071(2) 0.084(2) Uani 1 1 d . . . . .
H72A H 0.173648 0.723341 -0.021920 0.126 Uiso 1 1 calc R U . . .
H72B H 0.155946 0.719406 0.017197 0.126 Uiso 1 1 calc R U . . .
H72C H 0.163715 0.814885 -0.001417 0.126 Uiso 1 1 calc R U . . .
C73 C 0.0799(2) 0.9445(4) -0.05244(18) 0.0634(19) Uani 1 1 d . . . . .
H73A H 0.057140 0.986548 -0.058909 0.076 Uiso 1 1 calc R U . . .
H73B H 0.079948 0.904252 -0.074880 0.076 Uiso 1 1 calc R U . . .
C74 C 0.1183(3) 0.9982(6) -0.0450(2) 0.095(3) Uani 1 1 d . . . . .
H74A H 0.120104 1.035658 -0.067591 0.143 Uiso 1 1 calc R U . . .
H74B H 0.141030 0.956604 -0.040294 0.143 Uiso 1 1 calc R U . . .
H74C H 0.118719 1.036914 -0.022407 0.143 Uiso 1 1 calc R U . . .
C75 C 0.0330(2) 1.2188(4) 0.02180(17) 0.0581(18) Uani 1 1 d . . . . .
H75A H 0.014835 1.269010 0.025388 0.070 Uiso 1 1 calc R U . . .
H75B H 0.022884 1.190457 -0.003505 0.070 Uiso 1 1 calc R U . . .
C76 C 0.0740(3) 1.2559(5) 0.0218(2) 0.090(3) Uani 1 1 d . . . . .
H76A H 0.073074 1.299090 0.000564 0.135 Uiso 1 1 calc R U . . .
H76B H 0.092129 1.206282 0.018387 0.135 Uiso 1 1 calc R U . . .
H76C H 0.083657 1.286336 0.046366 0.135 Uiso 1 1 calc R U . . .
C77 C 0.0238(3) 1.2533(4) 0.1102(2) 0.069(2) Uani 1 1 d . . . . .
H77A H 0.038532 1.252082 0.137075 0.083 Uiso 1 1 calc R U . . .
H77B H 0.034801 1.303058 0.096499 0.083 Uiso 1 1 calc R U . . .
C78 C -0.0190(3) 1.2708(5) 0.1104(2) 0.098(3) Uani 1 1 d . . . . .
H78A H -0.021847 1.328190 0.123529 0.147 Uiso 1 1 calc R U . . .
H78B H -0.029942 1.221800 0.124073 0.147 Uiso 1 1 calc R U . . .
H78C H -0.033519 1.274001 0.083815 0.147 Uiso 1 1 calc R U . . .
C79 C 0.0317(2) 1.0434(4) 0.23547(17) 0.0612(19) Uani 1 1 d . . . . .
H79A H 0.019363 1.020314 0.256946 0.073 Uiso 1 1 calc R U . . .
H79B H 0.014563 1.092086 0.222321 0.073 Uiso 1 1 calc R U . . .
C80 C 0.0727(3) 1.0805(6) 0.2512(3) 0.117(4) Uani 1 1 d . . . . .
H80A H 0.071156 1.120682 0.272976 0.176 Uiso 1 1 calc R U . . .
H80B H 0.082493 1.114455 0.230863 0.176 Uiso 1 1 calc R U . . .
H80C H 0.090895 1.030558 0.259804 0.176 Uiso 1 1 calc R U . . .
C81 C 0.0356(2) 0.8304(4) 0.25109(16) 0.0584(18) Uani 1 1 d . . . . .
H81A H 0.044988 0.871550 0.272981 0.070 Uiso 1 1 calc R U . . .
H81B H 0.053964 0.778097 0.253402 0.070 Uiso 1 1 calc R U . . .
C82 C -0.0055(2) 0.7977(4) 0.2537(2) 0.070(2) Uani 1 1 d . . . . .
H82A H -0.004873 0.765795 0.278145 0.105 Uiso 1 1 calc R U . . .
H82B H -0.014893 0.756671 0.232161 0.105 Uiso 1 1 calc R U . . .
H82C H -0.023611 0.849482 0.252402 0.105 Uiso 1 1 calc R U . . .
C83 C 0.0451(2) 0.5385(4) 0.16499(17) 0.0590(19) Uani 1 1 d . . . . .
H83A H 0.058344 0.562045 0.190338 0.071 Uiso 1 1 calc R U . . .
H83B H 0.058629 0.481558 0.160173 0.071 Uiso 1 1 calc R U . . .
C84 C 0.0022(3) 0.5177(4) 0.1670(2) 0.078(2) Uani 1 1 d . . . . .
H84A H 0.001100 0.469690 0.185997 0.117 Uiso 1 1 calc R U . . .
H84B H -0.011726 0.497762 0.141648 0.117 Uiso 1 1 calc R U . . .
H84C H -0.010758 0.572059 0.174799 0.117 Uiso 1 1 calc R U . . .
C85 C 0.0504(2) 0.4944(4) 0.07993(17) 0.0508(16) Uani 1 1 d . . . . .
H85A H 0.055495 0.449196 0.100928 0.061 Uiso 1 1 calc R U . . .
H85B H 0.070579 0.485612 0.063195 0.061 Uiso 1 1 calc R U . . .
C86 C 0.0090(2) 0.4794(4) 0.05630(19) 0.075(2) Uani 1 1 d . . . . .
H86A H 0.007858 0.419941 0.043920 0.112 Uiso 1 1 calc R U . . .
H86B H 0.003255 0.526324 0.036475 0.112 Uiso 1 1 calc R U . . .
H86C H -0.010814 0.482196 0.073309 0.112 Uiso 1 1 calc R U . . .
C87 C 0.0782(2) 0.6120(4) 0.01943(18) 0.066(2) Uani 1 1 d . . . . .
H87A H 0.055984 0.568696 0.019005 0.079 Uiso 1 1 calc R U . . .
H87B H 0.077392 0.632491 -0.007452 0.079 Uiso 1 1 calc R U . . .
C88 C 0.13947(18) 0.8574(4) 0.1573(2) 0.0557(17) Uani 1 1 d . . . . .
C89 C 0.1360(2) 0.9425(4) 0.1734(2) 0.0579(17) Uani 1 1 d . . . . .
C90 C 0.1354(2) 1.0203(4) 0.1523(2) 0.0653(19) Uani 1 1 d . . . . .
C91 C 0.1387(2) 1.0170(4) 0.1142(2) 0.067(2) Uani 1 1 d . . . . .
C92 C 0.1431(2) 0.9351(4) 0.0972(2) 0.0628(18) Uani 1 1 d . . . . .
C93 C 0.14351(19) 0.8578(4) 0.1185(2) 0.0554(17) Uani 1 1 d . . . . .
C94 C -0.0419(2) 0.8140(4) 0.10021(19) 0.0544(17) Uani 1 1 d . . . . .
C95 C -0.0574(2) 0.8651(5) 0.12886(19) 0.0607(18) Uani 1 1 d . . . . .
C96 C -0.0789(3) 0.8239(9) 0.1529(2) 0.099(3) Uani 1 1 d . . . . .
C97 C -0.0872(3) 0.7394(10) 0.1513(3) 0.116(4) Uani 1 1 d . . . . .
C98 C -0.0734(3) 0.6832(6) 0.1251(4) 0.109(4) Uani 1 1 d . . . . .
C99 C -0.0509(3) 0.7242(5) 0.0988(3) 0.080(2) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O1 Fe1 N4 98.0(2) . . ?
O1 Fe1 N1 102.4(2) . . ?
N4 Fe1 N1 86.8(2) . . ?
O1 Fe1 N2 104.0(2) . . ?
N4 Fe1 N2 158.0(2) . . ?
N1 Fe1 N2 89.2(2) . . ?
O1 Fe1 N3 100.1(2) . . ?
N4 Fe1 N3 88.9(3) . . ?
N1 Fe1 N3 157.5(2) . . ?
N2 Fe1 N3 86.5(3) . . ?
O2 Fe2 N5 104.62(17) . . ?
O2 Fe2 N6 101.65(18) . . ?
N5 Fe2 N6 88.68(17) . . ?
O2 Fe2 N7 101.00(18) . . ?
N5 Fe2 N7 154.4(2) . . ?
N6 Fe2 N7 86.66(17) . . ?
O2 Fe2 N8 100.07(17) . . ?
N5 Fe2 N8 86.47(17) . . ?
N6 Fe2 N8 158.3(2) . . ?
N7 Fe2 N8 88.60(17) . . ?
C88 O1 Fe1 126.6(4) . . ?
C94 O2 Fe2 121.9(4) . . ?
C4 N1 C1 106.8(6) . . ?
C4 N1 Fe1 124.7(4) . . ?
C1 N1 Fe1 127.1(5) . . ?
C6 N2 C9 105.5(7) . . ?
C6 N2 Fe1 126.5(5) . . ?
C9 N2 Fe1 127.1(6) . . ?
C11 N3 C14 106.5(7) . . ?
C11 N3 Fe1 127.3(6) . . ?
C14 N3 Fe1 123.9(6) . . ?
C19 N4 C16 105.5(6) . . ?
C19 N4 Fe1 128.2(5) . . ?
C16 N4 Fe1 124.2(5) . . ?
C54 N5 C51 105.6(4) . . ?
C54 N5 Fe2 124.9(4) . . ?
C51 N5 Fe2 129.5(3) . . ?
C59 N6 C56 105.5(4) . . ?
C59 N6 Fe2 127.9(4) . . ?
C56 N6 Fe2 125.5(4) . . ?
C64 N7 C61 105.6(4) . . ?
C64 N7 Fe2 125.8(3) . . ?
C61 N7 Fe2 127.9(4) . . ?
C66 N8 C69 106.2(4) . . ?
C66 N8 Fe2 123.4(3) . . ?
C69 N8 Fe2 126.4(3) . . ?
C41 N9 C38 111.5(5) . . ?
C41 N9 H9A 124.3 . . ?
C38 N9 H9A 124.3 . . ?
N1 C1 C20 124.0(6) . . ?
N1 C1 C2 108.4(6) . . ?
C20 C1 C2 127.6(7) . . ?
C3 C2 C1 107.0(6) . . ?
C3 C2 C21 121.2(7) . . ?
C1 C2 C21 131.7(7) . . ?
C2 C3 C4 107.4(6) . . ?
C2 C3 C23 127.6(7) . . ?
C4 C3 C23 124.8(7) . . ?
N1 C4 C5 125.7(6) . . ?
N1 C4 C3 110.4(6) . . ?
C5 C4 C3 124.0(7) . . ?
C6 C5 C4 127.2(7) . . ?
C6 C5 H5A 116.4 . . ?
C4 C5 H5A 116.4 . . ?
N2 C6 C5 124.2(7) . . ?
N2 C6 C7 110.7(7) . . ?
C5 C6 C7 125.2(8) . . ?
C8 C7 C6 106.4(8) . . ?
C8 C7 C25 128.6(8) . . ?
C6 C7 C25 124.9(8) . . ?
C7 C8 C9 107.7(7) . . ?
C7 C8 C27 126.2(9) . . ?
C9 C8 C27 126.1(9) . . ?
N2 C9 C10 123.6(8) . . ?
N2 C9 C8 109.7(8) . . ?
C10 C9 C8 126.7(8) . . ?
C11 C10 C9 128.2(8) . . ?
C11 C10 H10A 115.9 . . ?
C9 C10 H10A 115.9 . . ?
C10 C11 N3 123.4(8) . . ?
C10 C11 C12 126.1(9) . . ?
N3 C11 C12 110.4(9) . . ?
C13 C12 C11 107.2(9) . . ?
C13 C12 C29 130.2(10) . . ?
C11 C12 C29 122.6(11) . . ?
C12 C13 C14 108.3(9) . . ?
C12 C13 C31 128.0(9) . . ?
C14 C13 C31 123.6(11) . . ?
C15 C14 N3 124.8(7) . . ?
C15 C14 C13 127.7(9) . . ?
N3 C14 C13 107.5(9) . . ?
C14 C15 C16 128.2(8) . . ?
C14 C15 H15A 115.9 . . ?
C16 C15 H15A 115.9 . . ?
C15 C16 N4 125.6(8) . . ?
C15 C16 C17 124.1(8) . . ?
N4 C16 C17 110.3(7) . . ?
C18 C17 C16 106.3(7) . . ?
C18 C17 C33 130.0(9) . . ?
C16 C17 C33 123.5(8) . . ?
C17 C18 C19 110.1(8) . . ?
C17 C18 C35 118.0(8) . . ?
C19 C18 C35 130.9(8) . . ?
N4 C19 C20 122.9(7) . . ?
N4 C19 C18 107.7(7) . . ?
C20 C19 C18 129.3(7) . . ?
C1 C20 C19 126.5(7) . . ?
C1 C20 C37 116.9(6) . . ?
C19 C20 C37 116.5(6) . . ?
C22 C21 C2 107.9(8) . . ?
C22 C21 H21A 110.1 . . ?
C2 C21 H21A 110.1 . . ?
C22 C21 H21B 110.1 . . ?
C2 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C3 108.6(8) . . ?
C24 C23 H23A 110.0 . . ?
C3 C23 H23A 110.0 . . ?
C24 C23 H23B 110.0 . . ?
C3 C23 H23B 110.0 . . ?
H23A C23 H23B 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 110.0(7) . . ?
C7 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
C7 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 113.1(7) . . ?
C8 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C8 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 112.1(8) . . ?
C12 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
C12 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 111.6(8) . . ?
C13 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
C13 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 110.9(7) . . ?
C17 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C17 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C18 101.6(10) . . ?
C36 C35 H35A 111.4 . . ?
C18 C35 H35A 111.4 . . ?
C36 C35 H35B 111.4 . . ?
C18 C35 H35B 111.4 . . ?
H35A C35 H35B 109.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C20 116.8(6) . . ?
C38 C37 H37A 108.1 . . ?
C20 C37 H37A 108.1 . . ?
C38 C37 H37B 108.1 . . ?
C20 C37 H37B 108.1 . . ?
H37A C37 H37B 107.3 . . ?
N9 C38 C39 105.4(7) . . ?
N9 C38 C37 124.6(6) . . ?
C39 C38 C37 129.9(6) . . ?
C38 C39 C40 109.0(6) . . ?
C38 C39 C42 122.0(8) . . ?
C40 C39 C42 127.7(8) . . ?
C41 C40 C39 107.1(6) . . ?
C41 C40 C44 126.3(7) . . ?
C39 C40 C44 126.6(6) . . ?
N9 C41 C40 107.0(6) . . ?
N9 C41 C87 123.6(5) . . ?
C40 C41 C87 129.1(7) . . ?
C43 C42 C39 94.9(15) . . ?
C43 C42 H42A 112.8 . . ?
C39 C42 H42A 112.8 . . ?
C43 C42 H42B 112.8 . . ?
C39 C42 H42B 112.8 . . ?
H42A C42 H42B 110.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 C45 110.0(7) . . ?
C40 C44 H44A 109.7 . . ?
C45 C44 H44A 109.7 . . ?
C40 C44 H44B 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N5 C51 C70 122.9(5) . . ?
N5 C51 C52 109.1(5) . . ?
C70 C51 C52 127.6(5) . . ?
C53 C52 C51 106.9(5) . . ?
C53 C52 C71 122.4(5) . . ?
C51 C52 C71 129.6(5) . . ?
C52 C53 C54 107.4(5) . . ?
C52 C53 C73 129.1(6) . . ?
C54 C53 C73 123.4(5) . . ?
C55 C54 N5 125.7(5) . . ?
C55 C54 C53 123.6(5) . . ?
N5 C54 C53 110.6(5) . . ?
C56 C55 C54 126.6(5) . . ?
C56 C55 H55A 116.7 . . ?
C54 C55 H55A 116.7 . . ?
C55 C56 N6 123.8(5) . . ?
C55 C56 C57 125.6(5) . . ?
N6 C56 C57 110.4(5) . . ?
C58 C57 C56 106.6(5) . . ?
C58 C57 C75 128.2(5) . . ?
C56 C57 C75 125.0(5) . . ?
C57 C58 C59 107.3(5) . . ?
C57 C58 C77 128.1(5) . . ?
C59 C58 C77 124.5(6) . . ?
C60 C59 N6 124.3(5) . . ?
C60 C59 C58 125.5(5) . . ?
N6 C59 C58 110.1(5) . . ?
C59 C60 C61 126.4(5) . . ?
C59 C60 H60A 116.8 . . ?
C61 C60 H60A 116.8 . . ?
C60 C61 N7 124.6(5) . . ?
C60 C61 C62 125.4(5) . . ?
N7 C61 C62 110.0(5) . . ?
C63 C62 C61 107.2(5) . . ?
C63 C62 C79 128.5(5) . . ?
C61 C62 C79 124.3(5) . . ?
C62 C63 C64 106.7(5) . . ?
C62 C63 C81 127.8(5) . . ?
C64 C63 C81 125.5(5) . . ?
C65 C64 N7 124.3(5) . . ?
C65 C64 C63 125.2(5) . . ?
N7 C64 C63 110.5(5) . . ?
C64 C65 C66 127.1(5) . . ?
C64 C65 H65A 116.5 . . ?
C66 C65 H65A 116.5 . . ?
N8 C66 C65 125.2(5) . . ?
N8 C66 C67 110.8(5) . . ?
C65 C66 C67 124.0(5) . . ?
C68 C67 C66 107.4(5) . . ?
C68 C67 C83 127.6(5) . . ?
C66 C67 C83 124.9(5) . . ?
C67 C68 C69 106.9(5) . . ?
C67 C68 C85 122.5(5) . . ?
C69 C68 C85 130.1(5) . . ?
N8 C69 C70 122.9(5) . . ?
N8 C69 C68 108.5(4) . . ?
C70 C69 C68 128.4(5) . . ?
C69 C70 C51 125.1(5) . . ?
C69 C70 C87 117.1(5) . . ?
C51 C70 C87 117.7(5) . . ?
C52 C71 C72 110.3(6) . . ?
C52 C71 H71A 109.6 . . ?
C72 C71 H71A 109.6 . . ?
C52 C71 H71B 109.6 . . ?
C72 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C53 C73 C74 112.0(6) . . ?
C53 C73 H73A 109.2 . . ?
C74 C73 H73A 109.2 . . ?
C53 C73 H73B 109.2 . . ?
C74 C73 H73B 109.2 . . ?
H73A C73 H73B 107.9 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C57 C75 C76 111.9(6) . . ?
C57 C75 H75A 109.2 . . ?
C76 C75 H75A 109.2 . . ?
C57 C75 H75B 109.2 . . ?
C76 C75 H75B 109.2 . . ?
H75A C75 H75B 107.9 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C58 111.9(6) . . ?
C78 C77 H77A 109.2 . . ?
C58 C77 H77A 109.2 . . ?
C78 C77 H77B 109.2 . . ?
C58 C77 H77B 109.2 . . ?
H77A C77 H77B 107.9 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C62 C79 C80 109.7(6) . . ?
C62 C79 H79A 109.7 . . ?
C80 C79 H79A 109.7 . . ?
C62 C79 H79B 109.7 . . ?
C80 C79 H79B 109.7 . . ?
H79A C79 H79B 108.2 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C63 C81 C82 112.8(6) . . ?
C63 C81 H81A 109.0 . . ?
C82 C81 H81A 109.0 . . ?
C63 C81 H81B 109.0 . . ?
C82 C81 H81B 109.0 . . ?
H81A C81 H81B 107.8 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C67 C83 C84 114.3(6) . . ?
C67 C83 H83A 108.7 . . ?
C84 C83 H83A 108.7 . . ?
C67 C83 H83B 108.7 . . ?
C84 C83 H83B 108.7 . . ?
H83A C83 H83B 107.6 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C68 C85 C86 111.7(5) . . ?
C68 C85 H85A 109.3 . . ?
C86 C85 H85A 109.3 . . ?
C68 C85 H85B 109.3 . . ?
C86 C85 H85B 109.3 . . ?
H85A C85 H85B 107.9 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C41 C87 C70 118.6(6) . . ?
C41 C87 H87A 107.7 . . ?
C70 C87 H87A 107.7 . . ?
C41 C87 H87B 107.7 . . ?
C70 C87 H87B 107.7 . . ?
H87A C87 H87B 107.1 . . ?
O1 C88 C89 121.6(7) . . ?
O1 C88 C93 123.5(6) . . ?
C89 C88 C93 114.9(6) . . ?
F1 C89 C90 118.6(6) . . ?
F1 C89 C88 119.0(6) . . ?
C90 C89 C88 122.4(7) . . ?
F2 C90 C91 119.4(7) . . ?
F2 C90 C89 120.1(7) . . ?
C91 C90 C89 120.5(6) . . ?
F3 C91 C90 121.1(6) . . ?
F3 C91 C92 119.3(7) . . ?
C90 C91 C92 119.6(7) . . ?
F4 C92 C93 119.5(6) . . ?
F4 C92 C91 121.0(6) . . ?
C93 C92 C91 119.5(7) . . ?
F5 C93 C92 119.0(6) . . ?
F5 C93 C88 117.9(6) . . ?
C92 C93 C88 123.1(6) . . ?
O2 C94 C99 123.3(7) . . ?
O2 C94 C95 121.0(5) . . ?
C99 C94 C95 115.7(7) . . ?
F6 C95 C96 120.1(8) . . ?
F6 C95 C94 119.4(5) . . ?
C96 C95 C94 120.5(8) . . ?
C97 C96 C95 123.3(11) . . ?
C97 C96 F7 118.6(10) . . ?
C95 C96 F7 118.0(10) . . ?
C96 C97 F8 125.4(14) . . ?
C96 C97 C98 121.1(10) . . ?
F8 C97 C98 113.4(12) . . ?
F9 C98 C97 126.0(12) . . ?
F9 C98 C99 116.6(12) . . ?
C97 C98 C99 117.3(8) . . ?
C94 C99 F10 117.9(8) . . ?
C94 C99 C98 122.0(9) . . ?
F10 C99 C98 120.1(8) . . ?
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 O1 1.873(4) . ?
Fe1 N4 2.053(6) . ?
Fe1 N1 2.057(5) . ?
Fe1 N2 2.057(6) . ?
Fe1 N3 2.082(6) . ?
Fe2 O2 1.914(4) . ?
Fe2 N5 2.049(4) . ?
Fe2 N6 2.055(4) . ?
Fe2 N7 2.059(4) . ?
Fe2 N8 2.060(4) . ?
O1 C88 1.339(7) . ?
O2 C94 1.323(7) . ?
F1 C89 1.354(7) . ?
F2 C90 1.349(7) . ?
F3 C91 1.355(7) . ?
F4 C92 1.343(8) . ?
F5 C93 1.356(6) . ?
F6 C95 1.314(8) . ?
F7 C96 1.367(11) . ?
F8 C97 1.357(10) . ?
F9 C98 1.332(10) . ?
F10 C99 1.371(10) . ?
N1 C4 1.383(8) . ?
N1 C1 1.393(8) . ?
N2 C6 1.376(9) . ?
N2 C9 1.382(9) . ?
N3 C11 1.376(10) . ?
N3 C14 1.405(10) . ?
N4 C19 1.388(8) . ?
N4 C16 1.404(9) . ?
N5 C54 1.388(7) . ?
N5 C51 1.401(7) . ?
N6 C59 1.384(7) . ?
N6 C56 1.387(7) . ?
N7 C64 1.377(7) . ?
N7 C61 1.384(7) . ?
N8 C66 1.373(6) . ?
N8 C69 1.399(7) . ?
N9 C41 1.370(8) . ?
N9 C38 1.377(8) . ?
N9 H9A 0.8800 . ?
C1 C20 1.396(9) . ?
C1 C2 1.477(10) . ?
C2 C3 1.367(10) . ?
C2 C21 1.595(11) . ?
C3 C4 1.438(9) . ?
C3 C23 1.550(11) . ?
C4 C5 1.390(9) . ?
C5 C6 1.379(10) . ?
C5 H5A 0.9500 . ?
C6 C7 1.429(10) . ?
C7 C8 1.357(11) . ?
C7 C25 1.501(11) . ?
C8 C9 1.431(11) . ?
C8 C27 1.525(10) . ?
C9 C10 1.396(11) . ?
C10 C11 1.347(12) . ?
C10 H10A 0.9500 . ?
C11 C12 1.416(12) . ?
C12 C13 1.356(13) . ?
C12 C29 1.527(12) . ?
C13 C14 1.445(11) . ?
C13 C31 1.509(13) . ?
C14 C15 1.354(11) . ?
C15 C16 1.361(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.420(11) . ?
C17 C18 1.331(11) . ?
C17 C33 1.513(11) . ?
C18 C19 1.435(10) . ?
C18 C35 1.688(15) . ?
C19 C20 1.403(9) . ?
C20 C37 1.520(9) . ?
C21 C22 1.470(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.476(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.517(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.527(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.550(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.541(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.568(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.387(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.452(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.393(9) . ?
C39 C40 1.409(10) . ?
C39 C42 1.718(17) . ?
C40 C41 1.387(8) . ?
C40 C44 1.484(9) . ?
C41 C87 1.460(9) . ?
C42 C43 1.30(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.570(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C51 C70 1.410(7) . ?
C51 C52 1.454(8) . ?
C52 C53 1.369(8) . ?
C52 C71 1.499(8) . ?
C53 C54 1.428(8) . ?
C53 C73 1.506(8) . ?
C54 C55 1.383(7) . ?
C55 C56 1.380(8) . ?
C55 H55A 0.9500 . ?
C56 C57 1.441(8) . ?
C57 C58 1.364(8) . ?
C57 C75 1.498(8) . ?
C58 C59 1.441(8) . ?
C58 C77 1.507(8) . ?
C59 C60 1.372(8) . ?
C60 C61 1.376(8) . ?
C60 H60A 0.9500 . ?
C61 C62 1.452(8) . ?
C62 C63 1.351(8) . ?
C62 C79 1.498(8) . ?
C63 C64 1.452(7) . ?
C63 C81 1.494(7) . ?
C64 C65 1.369(7) . ?
C65 C66 1.393(7) . ?
C65 H65A 0.9500 . ?
C66 C67 1.427(7) . ?
C67 C68 1.362(7) . ?
C67 C83 1.509(8) . ?
C68 C69 1.461(7) . ?
C68 C85 1.516(7) . ?
C69 C70 1.406(7) . ?
C70 C87 1.506(8) . ?
C71 C72 1.516(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.516(10) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.505(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.487(11) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.512(11) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.503(9) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.512(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.525(9) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.394(8) . ?
C88 C93 1.399(9) . ?
C89 C90 1.369(9) . ?
C90 C91 1.365(10) . ?
C91 C92 1.372(9) . ?
C92 C93 1.368(9) . ?
C94 C99 1.362(9) . ?
C94 C95 1.435(9) . ?
C95 C96 1.361(10) . ?
C96 C97 1.282(14) . ?
C97 C98 1.387(15) . ?
C98 C99 1.438(13) . ?
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
N4 Fe1 O1 C88 -53.4(5) . . . . ?
N1 Fe1 O1 C88 -141.9(5) . . . . ?
N2 Fe1 O1 C88 125.8(5) . . . . ?
N3 Fe1 O1 C88 36.9(6) . . . . ?
C4 N1 C1 C20 -177.6(7) . . . . ?
Fe1 N1 C1 C20 15.5(11) . . . . ?
C4 N1 C1 C2 1.6(8) . . . . ?
Fe1 N1 C1 C2 -165.3(5) . . . . ?
N1 C1 C2 C3 -2.4(10) . . . . ?
C20 C1 C2 C3 176.8(8) . . . . ?
N1 C1 C2 C21 173.2(8) . . . . ?
C20 C1 C2 C21 -7.6(15) . . . . ?
C1 C2 C3 C4 2.2(10) . . . . ?
C21 C2 C3 C4 -174.0(7) . . . . ?
C1 C2 C3 C23 178.1(8) . . . . ?
C21 C2 C3 C23 1.8(14) . . . . ?
C1 N1 C4 C5 -179.9(7) . . . . ?
Fe1 N1 C4 C5 -12.7(11) . . . . ?
C1 N1 C4 C3 -0.2(9) . . . . ?
Fe1 N1 C4 C3 167.1(5) . . . . ?
C2 C3 C4 N1 -1.3(10) . . . . ?
C23 C3 C4 N1 -177.3(8) . . . . ?
C2 C3 C4 C5 178.4(8) . . . . ?
C23 C3 C4 C5 2.4(13) . . . . ?
N1 C4 C5 C6 1.6(13) . . . . ?
C3 C4 C5 C6 -178.1(8) . . . . ?
C9 N2 C6 C5 -178.6(7) . . . . ?
Fe1 N2 C6 C5 11.2(10) . . . . ?
C9 N2 C6 C7 1.2(8) . . . . ?
Fe1 N2 C6 C7 -169.0(5) . . . . ?
C4 C5 C6 N2 -0.7(13) . . . . ?
C4 C5 C6 C7 179.5(7) . . . . ?
N2 C6 C7 C8 -0.4(9) . . . . ?
C5 C6 C7 C8 179.4(7) . . . . ?
N2 C6 C7 C25 177.4(7) . . . . ?
C5 C6 C7 C25 -2.8(12) . . . . ?
C6 C7 C8 C9 -0.6(9) . . . . ?
C25 C7 C8 C9 -178.3(7) . . . . ?
C6 C7 C8 C27 177.9(7) . . . . ?
C25 C7 C8 C27 0.1(14) . . . . ?
C6 N2 C9 C10 176.8(7) . . . . ?
Fe1 N2 C9 C10 -13.1(11) . . . . ?
C6 N2 C9 C8 -1.6(8) . . . . ?
Fe1 N2 C9 C8 168.5(5) . . . . ?
C7 C8 C9 N2 1.4(9) . . . . ?
C27 C8 C9 N2 -177.1(7) . . . . ?
C7 C8 C9 C10 -177.0(8) . . . . ?
C27 C8 C9 C10 4.6(13) . . . . ?
N2 C9 C10 C11 0.9(14) . . . . ?
C8 C9 C10 C11 179.0(9) . . . . ?
C9 C10 C11 N3 -2.5(15) . . . . ?
C9 C10 C11 C12 176.9(8) . . . . ?
C14 N3 C11 C10 179.5(8) . . . . ?
Fe1 N3 C11 C10 16.1(12) . . . . ?
C14 N3 C11 C12 0.0(9) . . . . ?
Fe1 N3 C11 C12 -163.4(5) . . . . ?
C10 C11 C12 C13 -179.4(9) . . . . ?
N3 C11 C12 C13 0.1(10) . . . . ?
C10 C11 C12 C29 -1.9(14) . . . . ?
N3 C11 C12 C29 177.6(7) . . . . ?
C11 C12 C13 C14 -0.1(10) . . . . ?
C29 C12 C13 C14 -177.4(8) . . . . ?
C11 C12 C13 C31 175.8(9) . . . . ?
C29 C12 C13 C31 -1.5(17) . . . . ?
C11 N3 C14 C15 -179.9(8) . . . . ?
Fe1 N3 C14 C15 -15.8(11) . . . . ?
C11 N3 C14 C13 -0.1(8) . . . . ?
Fe1 N3 C14 C13 164.0(5) . . . . ?
C12 C13 C14 C15 179.9(8) . . . . ?
C31 C13 C14 C15 3.8(14) . . . . ?
C12 C13 C14 N3 0.2(10) . . . . ?
C31 C13 C14 N3 -176.0(8) . . . . ?
N3 C14 C15 C16 0.8(14) . . . . ?
C13 C14 C15 C16 -178.9(8) . . . . ?
C14 C15 C16 N4 0.5(13) . . . . ?
C14 C15 C16 C17 177.9(8) . . . . ?
C19 N4 C16 C15 178.3(7) . . . . ?
Fe1 N4 C16 C15 13.6(10) . . . . ?
C19 N4 C16 C17 0.6(8) . . . . ?
Fe1 N4 C16 C17 -164.1(5) . . . . ?
C15 C16 C17 C18 -176.3(8) . . . . ?
N4 C16 C17 C18 1.4(10) . . . . ?
C15 C16 C17 C33 -1.4(13) . . . . ?
N4 C16 C17 C33 176.3(7) . . . . ?
C16 C17 C18 C19 -2.9(10) . . . . ?
C33 C17 C18 C19 -177.3(8) . . . . ?
C16 C17 C18 C35 167.0(7) . . . . ?
C33 C17 C18 C35 -7.4(15) . . . . ?
C16 N4 C19 C20 -179.4(7) . . . . ?
Fe1 N4 C19 C20 -15.6(11) . . . . ?
C16 N4 C19 C18 -2.2(8) . . . . ?
Fe1 N4 C19 C18 161.6(5) . . . . ?
C17 C18 C19 N4 3.3(10) . . . . ?
C35 C18 C19 N4 -164.8(9) . . . . ?
C17 C18 C19 C20 -179.8(8) . . . . ?
C35 C18 C19 C20 12.1(16) . . . . ?
N1 C1 C20 C19 -0.8(13) . . . . ?
C2 C1 C20 C19 -179.9(8) . . . . ?
N1 C1 C20 C37 176.8(7) . . . . ?
C2 C1 C20 C37 -2.3(12) . . . . ?
N4 C19 C20 C1 0.7(13) . . . . ?
C18 C19 C20 C1 -175.8(8) . . . . ?
N4 C19 C20 C37 -176.8(6) . . . . ?
C18 C19 C20 C37 6.6(12) . . . . ?
C3 C2 C21 C22 -88.1(10) . . . . ?
C1 C2 C21 C22 96.8(11) . . . . ?
C2 C3 C23 C24 101.2(11) . . . . ?
C4 C3 C23 C24 -83.7(10) . . . . ?
C8 C7 C25 C26 99.6(10) . . . . ?
C6 C7 C25 C26 -77.7(10) . . . . ?
C7 C8 C27 C28 -95.7(11) . . . . ?
C9 C8 C27 C28 82.4(12) . . . . ?
C13 C12 C29 C30 93.5(13) . . . . ?
C11 C12 C29 C30 -83.4(13) . . . . ?
C12 C13 C31 C32 -93.9(14) . . . . ?
C14 C13 C31 C32 81.4(12) . . . . ?
C18 C17 C33 C34 94.2(13) . . . . ?
C16 C17 C33 C34 -79.4(12) . . . . ?
C17 C18 C35 C36 92.4(11) . . . . ?
C19 C18 C35 C36 -100.3(11) . . . . ?
C1 C20 C37 C38 91.7(8) . . . . ?
C19 C20 C37 C38 -90.5(8) . . . . ?
C41 N9 C38 C39 1.0(7) . . . . ?
C41 N9 C38 C37 -179.5(6) . . . . ?
C20 C37 C38 N9 -0.1(10) . . . . ?
C20 C37 C38 C39 179.3(7) . . . . ?
N9 C38 C39 C40 -0.4(8) . . . . ?
C37 C38 C39 C40 -179.9(7) . . . . ?
N9 C38 C39 C42 167.5(8) . . . . ?
C37 C38 C39 C42 -12.0(13) . . . . ?
C38 C39 C40 C41 -0.2(8) . . . . ?
C42 C39 C40 C41 -167.2(8) . . . . ?
C38 C39 C40 C44 177.7(7) . . . . ?
C42 C39 C40 C44 10.7(13) . . . . ?
C38 N9 C41 C40 -1.1(7) . . . . ?
C38 N9 C41 C87 173.8(6) . . . . ?
C39 C40 C41 N9 0.8(7) . . . . ?
C44 C40 C41 N9 -177.1(6) . . . . ?
C39 C40 C41 C87 -173.7(7) . . . . ?
C44 C40 C41 C87 8.3(11) . . . . ?
C38 C39 C42 C43 98.7(14) . . . . ?
C40 C39 C42 C43 -95.8(14) . . . . ?
C41 C40 C44 C45 101.1(9) . . . . ?
C39 C40 C44 C45 -76.4(9) . . . . ?
C54 N5 C51 C70 -168.3(6) . . . . ?
Fe2 N5 C51 C70 9.0(9) . . . . ?
C54 N5 C51 C52 4.8(7) . . . . ?
Fe2 N5 C51 C52 -177.9(4) . . . . ?
N5 C51 C52 C53 -6.4(7) . . . . ?
C70 C51 C52 C53 166.3(6) . . . . ?
N5 C51 C52 C71 161.5(6) . . . . ?
C70 C51 C52 C71 -25.8(11) . . . . ?
C51 C52 C53 C54 5.2(7) . . . . ?
C71 C52 C53 C54 -163.7(6) . . . . ?
C51 C52 C53 C73 -178.2(6) . . . . ?
C71 C52 C53 C73 12.9(11) . . . . ?
C51 N5 C54 C55 -177.5(6) . . . . ?
Fe2 N5 C54 C55 5.1(9) . . . . ?
C51 N5 C54 C53 -1.6(7) . . . . ?
Fe2 N5 C54 C53 -179.0(4) . . . . ?
C52 C53 C54 C55 173.6(6) . . . . ?
C73 C53 C54 C55 -3.2(10) . . . . ?
C52 C53 C54 N5 -2.4(7) . . . . ?
C73 C53 C54 N5 -179.2(6) . . . . ?
N5 C54 C55 C56 10.4(11) . . . . ?
C53 C54 C55 C56 -164.9(6) . . . . ?
C54 C55 C56 N6 -3.8(10) . . . . ?
C54 C55 C56 C57 170.9(6) . . . . ?
C59 N6 C56 C55 174.2(6) . . . . ?
Fe2 N6 C56 C55 -17.3(9) . . . . ?
C59 N6 C56 C57 -1.3(7) . . . . ?
Fe2 N6 C56 C57 167.3(4) . . . . ?
C55 C56 C57 C58 -173.5(6) . . . . ?
N6 C56 C57 C58 1.8(8) . . . . ?
C55 C56 C57 C75 1.9(11) . . . . ?
N6 C56 C57 C75 177.2(6) . . . . ?
C56 C57 C58 C59 -1.5(8) . . . . ?
C75 C57 C58 C59 -176.8(7) . . . . ?
C56 C57 C58 C77 179.8(7) . . . . ?
C75 C57 C58 C77 4.6(13) . . . . ?
C56 N6 C59 C60 -177.4(6) . . . . ?
Fe2 N6 C59 C60 14.4(10) . . . . ?
C56 N6 C59 C58 0.3(7) . . . . ?
Fe2 N6 C59 C58 -167.9(4) . . . . ?
C57 C58 C59 C60 178.5(7) . . . . ?
C77 C58 C59 C60 -2.8(12) . . . . ?
C57 C58 C59 N6 0.8(8) . . . . ?
C77 C58 C59 N6 179.5(7) . . . . ?
N6 C59 C60 C61 -3.3(11) . . . . ?
C58 C59 C60 C61 179.4(7) . . . . ?
C59 C60 C61 N7 0.4(11) . . . . ?
C59 C60 C61 C62 -179.4(7) . . . . ?
C64 N7 C61 C60 -179.4(6) . . . . ?
Fe2 N7 C61 C60 -8.8(9) . . . . ?
C64 N7 C61 C62 0.4(7) . . . . ?
Fe2 N7 C61 C62 171.1(4) . . . . ?
C60 C61 C62 C63 178.2(6) . . . . ?
N7 C61 C62 C63 -1.6(7) . . . . ?
C60 C61 C62 C79 -1.2(11) . . . . ?
N7 C61 C62 C79 179.0(6) . . . . ?
C61 C62 C63 C64 2.0(7) . . . . ?
C79 C62 C63 C64 -178.6(6) . . . . ?
C61 C62 C63 C81 -176.9(6) . . . . ?
C79 C62 C63 C81 2.5(12) . . . . ?
C61 N7 C64 C65 179.7(6) . . . . ?
Fe2 N7 C64 C65 8.8(9) . . . . ?
C61 N7 C64 C63 0.9(6) . . . . ?
Fe2 N7 C64 C63 -170.0(4) . . . . ?
C62 C63 C64 C65 179.3(6) . . . . ?
C81 C63 C64 C65 -1.8(10) . . . . ?
C62 C63 C64 N7 -1.9(7) . . . . ?
C81 C63 C64 N7 177.1(6) . . . . ?
N7 C64 C65 C66 3.7(10) . . . . ?
C63 C64 C65 C66 -177.7(6) . . . . ?
C69 N8 C66 C65 178.6(6) . . . . ?
Fe2 N8 C66 C65 -22.9(8) . . . . ?
C69 N8 C66 C67 -1.5(7) . . . . ?
Fe2 N8 C66 C67 157.0(4) . . . . ?
C64 C65 C66 N8 4.2(10) . . . . ?
C64 C65 C66 C67 -175.7(6) . . . . ?
N8 C66 C67 C68 -1.3(8) . . . . ?
C65 C66 C67 C68 178.6(6) . . . . ?
N8 C66 C67 C83 -178.1(6) . . . . ?
C65 C66 C67 C83 1.7(10) . . . . ?
C66 C67 C68 C69 3.4(8) . . . . ?
C83 C67 C68 C69 -179.8(6) . . . . ?
C66 C67 C68 C85 -170.0(6) . . . . ?
C83 C67 C68 C85 6.8(11) . . . . ?
C66 N8 C69 C70 -171.7(6) . . . . ?
Fe2 N8 C69 C70 30.6(8) . . . . ?
C66 N8 C69 C68 3.6(7) . . . . ?
Fe2 N8 C69 C68 -154.1(4) . . . . ?
C67 C68 C69 N8 -4.5(7) . . . . ?
C85 C68 C69 N8 168.2(6) . . . . ?
C67 C68 C69 C70 170.5(6) . . . . ?
C85 C68 C69 C70 -16.8(11) . . . . ?
N8 C69 C70 C51 -7.6(10) . . . . ?
C68 C69 C70 C51 178.1(6) . . . . ?
N8 C69 C70 C87 174.0(6) . . . . ?
C68 C69 C70 C87 -0.3(10) . . . . ?
N5 C51 C70 C69 -12.7(10) . . . . ?
C52 C51 C70 C69 175.5(6) . . . . ?
N5 C51 C70 C87 165.6(6) . . . . ?
C52 C51 C70 C87 -6.1(10) . . . . ?
C53 C52 C71 C72 98.7(8) . . . . ?
C51 C52 C71 C72 -67.5(9) . . . . ?
C52 C53 C73 C74 -91.8(9) . . . . ?
C54 C53 C73 C74 84.3(8) . . . . ?
C58 C57 C75 C76 84.9(9) . . . . ?
C56 C57 C75 C76 -89.6(8) . . . . ?
C57 C58 C77 C78 93.0(9) . . . . ?
C59 C58 C77 C78 -85.4(9) . . . . ?
C63 C62 C79 C80 94.9(9) . . . . ?
C61 C62 C79 C80 -85.8(8) . . . . ?
C62 C63 C81 C82 95.1(8) . . . . ?
C64 C63 C81 C82 -83.7(8) . . . . ?
C68 C67 C83 C84 -92.2(8) . . . . ?
C66 C67 C83 C84 84.0(8) . . . . ?
C67 C68 C85 C86 97.5(7) . . . . ?
C69 C68 C85 C86 -74.2(9) . . . . ?
N9 C41 C87 C70 14.4(9) . . . . ?
C40 C41 C87 C70 -171.9(6) . . . . ?
C69 C70 C87 C41 -73.8(8) . . . . ?
C51 C70 C87 C41 107.7(7) . . . . ?
Fe1 O1 C88 C89 -87.2(7) . . . . ?
Fe1 O1 C88 C93 91.9(7) . . . . ?
O1 C88 C89 F1 -0.8(9) . . . . ?
C93 C88 C89 F1 -180.0(6) . . . . ?
O1 C88 C89 C90 -178.9(6) . . . . ?
C93 C88 C89 C90 1.9(10) . . . . ?
F1 C89 C90 F2 1.2(10) . . . . ?
C88 C89 C90 F2 179.3(6) . . . . ?
F1 C89 C90 C91 -178.8(6) . . . . ?
C88 C89 C90 C91 -0.7(11) . . . . ?
F2 C90 C91 F3 0.1(11) . . . . ?
C89 C90 C91 F3 -179.9(6) . . . . ?
F2 C90 C91 C92 179.0(6) . . . . ?
C89 C90 C91 C92 -1.0(11) . . . . ?
F3 C91 C92 F4 0.1(10) . . . . ?
C90 C91 C92 F4 -178.9(6) . . . . ?
F3 C91 C92 C93 -179.9(6) . . . . ?
C90 C91 C92 C93 1.2(11) . . . . ?
F4 C92 C93 F5 -0.4(10) . . . . ?
C91 C92 C93 F5 179.6(6) . . . . ?
F4 C92 C93 C88 -179.8(6) . . . . ?
C91 C92 C93 C88 0.1(11) . . . . ?
O1 C88 C93 F5 -0.3(10) . . . . ?
C89 C88 C93 F5 178.9(5) . . . . ?
O1 C88 C93 C92 179.2(6) . . . . ?
C89 C88 C93 C92 -1.7(10) . . . . ?
Fe2 O2 C94 C99 -96.5(7) . . . . ?
Fe2 O2 C94 C95 84.6(6) . . . . ?
O2 C94 C95 F6 1.0(10) . . . . ?
C99 C94 C95 F6 -178.0(6) . . . . ?
O2 C94 C95 C96 -180.0(6) . . . . ?
C99 C94 C95 C96 1.0(10) . . . . ?
F6 C95 C96 C97 177.8(9) . . . . ?
C94 C95 C96 C97 -1.2(14) . . . . ?
F6 C95 C96 F7 -1.0(11) . . . . ?
C94 C95 C96 F7 179.9(6) . . . . ?
C95 C96 C97 F8 -177.1(8) . . . . ?
F7 C96 C97 F8 1.7(16) . . . . ?
C95 C96 C97 C98 2.1(17) . . . . ?
F7 C96 C97 C98 -179.1(9) . . . . ?
C96 C97 C98 F9 -179.1(9) . . . . ?
F8 C97 C98 F9 0.2(16) . . . . ?
C96 C97 C98 C99 -2.6(16) . . . . ?
F8 C97 C98 C99 176.7(7) . . . . ?
O2 C94 C99 F10 1.2(10) . . . . ?
C95 C94 C99 F10 -179.8(6) . . . . ?
O2 C94 C99 C98 179.3(7) . . . . ?
C95 C94 C99 C98 -1.7(11) . . . . ?
F9 C98 C99 C94 179.3(7) . . . . ?
C97 C98 C99 C94 2.5(14) . . . . ?
F9 C98 C99 F10 -2.6(12) . . . . ?
C97 C98 C99 F10 -179.4(8) . . . . ?
