#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:21:36 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/60/7016009.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_7016009
loop_
_publ_author_name
'Schneider, Caspar J.'
'Moubaraki, Boujemaa'
'Cashion, John D.'
'Turner, David R.'
'Leita, Benjamin A.'
'Batten, Stuart R.'
'Murray, Keith S.'
_publ_section_title
;
 Spin crossover in di-, tri- and tetranuclear, mixed-ligand
 tris(pyrazolyl)methane iron(ii) complexes.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6939
_journal_page_last               6951
_journal_paper_doi               10.1039/c0dt01725f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
;
C118 H142 Fe4 N48 O4, 2(C5 H12 O), 8(C2 H3 N), 8(B F4)
;
_chemical_formula_sum            'C144 H190 B8 F32 Fe4 N56 O6'
_chemical_formula_weight         3719.40
_chemical_name_common
;((Fe((3,5-
Me2pz)3CH))4(C6H2(CH2OCH2C(pz)3)4))(BF4)8(MeCN)4(CH3OC (CH3)3)2
;
_chemical_name_systematic
;
[{Fe((3,5-Me2pz)3CH)}4(C6H2(CH2OCH2C(pz)3]4)](BF4)8(MeCN)4(CH3OC
(CH3)3)2
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.077(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.3526(9)
_cell_length_b                   17.5492(12)
_cell_length_c                   32.453(2)
_cell_measurement_reflns_used    5519
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      22.78
_cell_measurement_theta_min      2.32
_cell_volume                     8634.2(9)
_computing_cell_refinement       'Bruker SMART (Bruker)'
_computing_data_collection       'Bruker SMART (Bruker)'
_computing_data_reduction        'Bruker SAINT (Bruker)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_sigmaI/netI    0.1109
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            53029
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.9378
_exptl_absorpt_correction_T_min  0.8456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3852
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.601
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1128
_refine_ls_number_reflns         19201
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1860
_refine_ls_R_factor_gt           0.0979
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2669
_refine_ls_wR_factor_ref         0.3275
_reflns_number_gt                9353
_reflns_number_total             19201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01725f.txt
_cod_data_source_block           5.8MeCN.2tBuOMe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        8634.3(10)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7016009
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.78170(5) 0.39843(5) 0.06840(3) 0.0296(2) Uani 1 1 d . . .
F1 F 0.2122(4) 0.5584(3) 0.16757(15) 0.0742(14) Uani 1 1 d D . .
O1 O 0.5365(3) 0.1971(3) 0.03079(13) 0.0381(10) Uani 1 1 d . . .
N7 N 0.9042(3) 0.3559(3) 0.07559(15) 0.0325(11) Uani 1 1 d . . .
C1 C 0.8960(5) 0.2170(4) 0.0616(3) 0.0522(19) Uani 1 1 d . . .
H1A H 0.8329 0.2280 0.0543 0.078 Uiso 1 1 calc R . .
H1B H 0.9053 0.1808 0.0849 0.078 Uiso 1 1 calc R . .
H1C H 0.9179 0.1949 0.0375 0.078 Uiso 1 1 calc R . .
B1 B 0.2059(4) 0.6249(4) 0.1446(2) 0.054(2) Uani 1 1 d D . .
Fe2 Fe 0.13170(6) -0.04497(5) 0.17239(3) 0.0370(3) Uani 1 1 d . . .
F2 F 0.2876(4) 0.6553(3) 0.1447(2) 0.104(2) Uani 1 1 d D . .
O2 O 0.3848(3) 0.0315(3) 0.08886(13) 0.0394(11) Uani 1 1 d . . .
N8 N 0.9706(3) 0.4069(3) 0.08860(15) 0.0306(11) Uani 1 1 d . . .
C2 C 0.9445(4) 0.2888(4) 0.0741(2) 0.0377(15) Uani 1 1 d . . .
B2 B 0.5857(4) 0.7163(4) 0.0973(2) 0.103(4) Uiso 1 1 d D . .
F3 F 0.1686(6) 0.6059(4) 0.10517(18) 0.135(3) Uani 1 1 d D . .
O3 O 0.8496(6) 0.0329(5) 0.0409(3) 0.115(3) Uiso 1 1 d . . .
N9 N 0.8154(3) 0.4596(3) 0.12018(16) 0.0342(12) Uani 1 1 d . . .
C3 C 1.0351(4) 0.2974(4) 0.0866(2) 0.0375(15) Uani 1 1 d . . .
H3 H 1.0782 0.2582 0.0881 0.045 Uiso 1 1 calc R . .
B3 B 0.3258(4) 0.2725(3) 0.09359(19) 0.0445(19) Uani 1 1 d D . .
F4 F 0.1549(4) 0.6782(3) 0.1609(2) 0.0951(18) Uani 1 1 d D . .
N10 N 0.8950(3) 0.4964(3) 0.12407(16) 0.0335(12) Uani 1 1 d . . .
C4 C 1.0505(4) 0.3718(4) 0.09622(19) 0.0326(14) Uani 1 1 d . . .
F15 F 0.5998(6) 0.0299(4) 0.1818(3) 0.226(6) Uani 1 1 d D C .
F5A F 0.5169(7) 0.7080(9) 0.1164(3) 0.161(7) Uiso 0.520(13) 1 d PD A 1
N11 N 0.8242(3) 0.4831(3) 0.03577(16) 0.0347(12) Uani 1 1 d . . .
C5 C 1.1331(4) 0.4147(4) 0.1140(2) 0.0454(17) Uani 1 1 d . . .
H5A H 1.1843 0.3809 0.1153 0.068 Uiso 1 1 calc R . .
H5B H 1.1282 0.4326 0.1422 0.068 Uiso 1 1 calc R . .
H5C H 1.1405 0.4585 0.0962 0.068 Uiso 1 1 calc R . .
F6A F 0.6582(7) 0.6711(6) 0.1191(3) 0.112(5) Uiso 0.520(13) 1 d PD A 1
N12 N 0.9047(3) 0.5137(3) 0.05233(16) 0.0321(11) Uani 1 1 d . . .
C6 C 0.6954(5) 0.4485(5) 0.1636(2) 0.0535(19) Uani 1 1 d . . .
H6A H 0.6636 0.4221 0.1392 0.080 Uiso 1 1 calc R . .
H6B H 0.6601 0.4917 0.1708 0.080 Uiso 1 1 calc R . .
H6C H 0.7060 0.4132 0.1873 0.080 Uiso 1 1 calc R . .
F7A F 0.6230(8) 0.7884(5) 0.0993(3) 0.126(6) Uiso 0.520(13) 1 d PD A 1
N6 N 0.6626(3) 0.4424(3) 0.06201(16) 0.0340(12) Uani 1 1 d . . .
C7 C 0.7817(4) 0.4770(4) 0.1539(2) 0.0412(16) Uani 1 1 d . . .
N5 N 0.5918(3) 0.3955(3) 0.05302(16) 0.0345(12) Uani 1 1 d . . .
C8 C 0.8407(5) 0.5240(4) 0.1798(2) 0.0472(17) Uani 1 1 d . . .
H8 H 0.8324 0.5440 0.2062 0.057 Uiso 1 1 calc R . .
F8 F 0.5773(4) 0.6890(3) 0.05755(16) 0.0899(16) Uiso 1 1 d D A .
N2 N 0.7414(3) 0.3382(3) 0.01803(15) 0.0348(12) Uani 1 1 d . . .
C9 C 0.9122(5) 0.5359(4) 0.1603(2) 0.0451(17) Uani 1 1 d . . .
F9A F 0.4075(5) 0.2727(14) 0.1149(4) 0.131(9) Uani 0.634(18) 1 d PD B 2
N1 N 0.6596(3) 0.3069(3) 0.01381(15) 0.0335(12) Uani 1 1 d . . .
C10 C 0.9954(5) 0.5793(5) 0.1731(3) 0.057(2) Uani 1 1 d . . .
H10A H 1.0452 0.5438 0.1781 0.085 Uiso 1 1 calc R . .
H10B H 0.9915 0.6077 0.1988 0.085 Uiso 1 1 calc R . .
H10C H 1.0042 0.6150 0.1509 0.085 Uiso 1 1 calc R . .
F11A F 0.3151(11) 0.3400(5) 0.0744(5) 0.108(5) Uani 0.634(18) 1 d PD B 2
N4 N 0.7399(3) 0.3152(3) 0.09957(15) 0.0317(11) Uani 1 1 d . . .
C11 C 0.7138(5) 0.5035(5) -0.0280(2) 0.062(2) Uani 1 1 d . . .
H11A H 0.7270 0.4760 -0.0526 0.093 Uiso 1 1 calc R . .
H11B H 0.6841 0.5516 -0.0368 0.093 Uiso 1 1 calc R . .
H11C H 0.6753 0.4722 -0.0135 0.093 Uiso 1 1 calc R . .
F12 F 0.2693(3) 0.2581(3) 0.12062(15) 0.0697(13) Uani 1 1 d D B .
N3 N 0.6575(3) 0.2851(3) 0.08574(15) 0.0294(11) Uani 1 1 d . . .
C12 C 0.7980(4) 0.5197(4) 0.0008(2) 0.0437(17) Uani 1 1 d . . .
F10A F 0.3251(7) 0.2173(4) 0.0644(3) 0.074(4) Uani 0.634(18) 1 d PD B 2
N21 N 0.0500(4) -0.1267(3) 0.14570(18) 0.0449(14) Uani 1 1 d . . .
C13 C 0.8616(5) 0.5738(4) -0.0056(2) 0.0490(18) Uani 1 1 d . . .
H13 H 0.8585 0.6079 -0.0285 0.059 Uiso 1 1 calc R . .
N22 N -0.0161(4) -0.1481(4) 0.16721(18) 0.0473(14) Uani 1 1 d . . .
C14 C 0.9277(4) 0.5686(4) 0.0266(2) 0.0397(16) Uani 1 1 d . . .
N23 N 0.0260(4) 0.0128(3) 0.18359(17) 0.0436(14) Uani 1 1 d . . .
C15 C 1.0134(4) 0.6103(4) 0.0351(3) 0.053(2) Uani 1 1 d . . .
H15A H 1.0618 0.5748 0.0330 0.079 Uiso 1 1 calc R . .
H15B H 1.0209 0.6320 0.0633 0.079 Uiso 1 1 calc R . .
H15C H 1.0137 0.6513 0.0147 0.079 Uiso 1 1 calc R . .
N24 N -0.0385(4) -0.0288(3) 0.19710(18) 0.0445(14) Uani 1 1 d . . .
C16 C 0.9490(4) 0.4857(3) 0.09158(19) 0.0322(13) Uani 1 1 d . . .
H16 H 1.0049 0.5150 0.0994 0.039 Uiso 1 1 calc R . .
N19 N 0.1332(3) -0.0990(3) 0.22643(16) 0.0386(12) Uani 1 1 d . . .
C23 C 0.6313(4) 0.5114(4) 0.0659(2) 0.0430(16) Uani 1 1 d . . .
H23 H 0.6664 0.5559 0.0718 0.052 Uiso 1 1 calc R . .
N20 N 0.0514(4) -0.1215(3) 0.23526(18) 0.0433(14) Uani 1 1 d . . .
C24 C 0.5381(5) 0.5101(4) 0.0602(3) 0.057(2) Uani 1 1 d . . .
H24 H 0.4992 0.5518 0.0614 0.069 Uiso 1 1 calc R . .
N14 N 0.2103(4) 0.0328(3) 0.19986(17) 0.0417(13) Uani 1 1 d . . .
C25 C 0.5168(4) 0.4359(4) 0.0525(2) 0.0485(18) Uani 1 1 d . . .
H25 H 0.4587 0.4157 0.0476 0.058 Uiso 1 1 calc R . .
N13 N 0.2798(4) 0.0578(3) 0.18155(17) 0.0391(13) Uani 1 1 d . . .
C17 C 0.7701(4) 0.3244(4) -0.0176(2) 0.0428(16) Uani 1 1 d . . .
H17 H 0.8263 0.3395 -0.0236 0.051 Uiso 1 1 calc R . .
N16 N 0.2358(3) -0.0984(3) 0.16039(16) 0.0370(12) Uani 1 1 d . . .
C18 C 0.7080(5) 0.2853(5) -0.0452(2) 0.055(2) Uani 1 1 d . . .
H18 H 0.7132 0.2689 -0.0726 0.066 Uiso 1 1 calc R . .
N15 N 0.3014(3) -0.0571(3) 0.14661(15) 0.0332(12) Uani 1 1 d . . .
C19 C 0.6381(5) 0.2751(4) -0.0250(2) 0.0476(18) Uani 1 1 d . . .
H19 H 0.5842 0.2505 -0.0358 0.057 Uiso 1 1 calc R . .
N18 N 0.1328(4) 0.0089(3) 0.11968(17) 0.0414(13) Uani 1 1 d . . .
C20 C 0.7669(4) 0.2827(4) 0.13579(19) 0.0375(15) Uani 1 1 d . . .
H20 H 0.8223 0.2920 0.1527 0.045 Uiso 1 1 calc R . .
N17 N 0.2105(4) 0.0390(3) 0.11179(16) 0.0386(13) Uani 1 1 d . . .
C21 C 0.7027(4) 0.2323(4) 0.1462(2) 0.0440(16) Uani 1 1 d . . .
H21 H 0.7066 0.2017 0.1705 0.053 Uiso 1 1 calc R . .
N25 N 0.7621(11) 0.3054(9) 0.2502(5) 0.167(6) Uani 1 1 d . . .
C22 C 0.6346(4) 0.2363(4) 0.1145(2) 0.0377(15) Uani 1 1 d . . .
H22 H 0.5802 0.2096 0.1127 0.045 Uiso 1 1 calc R . .
N26 N 0.9750(6) 0.3449(5) 0.1835(3) 0.089(3) Uani 1 1 d . . .
C26 C 0.6078(4) 0.3149(3) 0.04735(18) 0.0303(13) Uani 1 1 d . . .
N27 N 0.9073(7) 0.7778(5) 0.0062(3) 0.090(3) Uani 1 1 d . . .
C27 C 0.5195(4) 0.2744(4) 0.0368(2) 0.0362(14) Uani 1 1 d . . .
H27A H 0.4848 0.2805 0.0599 0.043 Uiso 1 1 calc R . .
H27B H 0.4852 0.2963 0.0111 0.043 Uiso 1 1 calc R . .
N28 N 0.0014(8) 0.0240(7) 0.2901(3) 0.130(4) Uani 1 1 d . . .
C28 C 0.4611(4) 0.1588(4) 0.0085(2) 0.0505(19) Uani 1 1 d . . .
H28A H 0.4453 0.1814 -0.0196 0.061 Uiso 1 1 calc R . .
H28B H 0.4102 0.1649 0.0235 0.061 Uiso 1 1 calc R . .
C29 C 0.4821(4) 0.0764(4) 0.0049(2) 0.0362(15) Uani 1 1 d . . .
C30 C 0.1015(5) -0.1704(5) 0.0805(2) 0.060(2) Uani 1 1 d . . .
H30A H 0.1315 -0.1210 0.0816 0.091 Uiso 1 1 calc R . .
H30B H 0.0666 -0.1778 0.0528 0.091 Uiso 1 1 calc R . .
H30C H 0.1454 -0.2112 0.0861 0.091 Uiso 1 1 calc R . .
C31 C 0.0427(4) -0.1724(5) 0.1124(2) 0.0483(18) Uani 1 1 d . . .
C32 C -0.0291(5) -0.2228(5) 0.1141(3) 0.060(2) Uani 1 1 d . . .
H32 H -0.0486 -0.2617 0.0945 0.072 Uiso 1 1 calc R . .
C33 C -0.0642(5) -0.2063(5) 0.1480(3) 0.055(2) Uani 1 1 d . . .
C34 C -0.1405(6) -0.2420(6) 0.1658(3) 0.081(3) Uani 1 1 d . . .
H34A H -0.1670 -0.2825 0.1471 0.121 Uiso 1 1 calc R . .
H34B H -0.1849 -0.2029 0.1684 0.121 Uiso 1 1 calc R . .
H34C H -0.1187 -0.2635 0.1933 0.121 Uiso 1 1 calc R . .
C35 C 0.0496(7) 0.1501(5) 0.1689(3) 0.078(3) Uani 1 1 d . . .
H35A H 0.0727 0.1786 0.1943 0.117 Uiso 1 1 calc R . .
H35B H 0.0122 0.1836 0.1495 0.117 Uiso 1 1 calc R . .
H35C H 0.0988 0.1315 0.1558 0.117 Uiso 1 1 calc R . .
C36 C -0.0034(6) 0.0841(5) 0.1800(2) 0.059(2) Uani 1 1 d . . .
C37 C -0.0886(6) 0.0879(5) 0.1907(3) 0.070(3) Uani 1 1 d . . .
H37 H -0.1241 0.1322 0.1906 0.084 Uiso 1 1 calc R . .
C38 C -0.1108(5) 0.0153(5) 0.2012(2) 0.058(2) Uani 1 1 d . . .
C39 C -0.1899(6) -0.0174(6) 0.2158(3) 0.079(3) Uani 1 1 d . . .
H39A H -0.2156 -0.0570 0.1963 0.119 Uiso 1 1 calc R . .
H39B H -0.2335 0.0230 0.2171 0.119 Uiso 1 1 calc R . .
H39C H -0.1728 -0.0397 0.2436 0.119 Uiso 1 1 calc R . .
C40 C 0.2870(5) -0.1053(5) 0.2638(2) 0.062(2) Uani 1 1 d . . .
H40A H 0.3031 -0.0946 0.2364 0.092 Uiso 1 1 calc R . .
H40B H 0.3196 -0.1501 0.2760 0.092 Uiso 1 1 calc R . .
H40C H 0.3019 -0.0612 0.2822 0.092 Uiso 1 1 calc R . .
C41 C 0.1904(5) -0.1204(4) 0.2593(2) 0.0445(17) Uani 1 1 d . . .
C42 C 0.1472(5) -0.1569(5) 0.2888(2) 0.059(2) Uani 1 1 d . . .
H42 H 0.1741 -0.1777 0.3147 0.070 Uiso 1 1 calc R . .
C43 C 0.0585(5) -0.1570(5) 0.2733(2) 0.0531(19) Uani 1 1 d . . .
C44 C -0.0200(5) -0.1856(6) 0.2906(3) 0.076(3) Uani 1 1 d . . .
H44A H -0.0003 -0.2160 0.3156 0.114 Uiso 1 1 calc R . .
H44B H -0.0562 -0.2173 0.2696 0.114 Uiso 1 1 calc R . .
H44C H -0.0549 -0.1423 0.2978 0.114 Uiso 1 1 calc R . .
C45 C -0.0247(5) -0.1081(4) 0.2048(2) 0.0450(17) Uani 1 1 d . . .
H45 H -0.0773 -0.1288 0.2158 0.054 Uiso 1 1 calc R . .
C52 C 0.2162(5) 0.0720(4) 0.2349(2) 0.0487(18) Uani 1 1 d . . .
H52 H 0.1766 0.0668 0.2544 0.058 Uiso 1 1 calc R . .
C53 C 0.2877(6) 0.1221(4) 0.2397(2) 0.056(2) Uani 1 1 d . . .
H53 H 0.3053 0.1557 0.2624 0.067 Uiso 1 1 calc R . .
C54 C 0.3270(5) 0.1128(4) 0.2053(2) 0.0504(18) Uani 1 1 d . . .
H54 H 0.3772 0.1393 0.1989 0.060 Uiso 1 1 calc R . .
C46 C 0.2639(4) -0.1696(4) 0.1622(2) 0.0391(15) Uani 1 1 d . . .
H46 H 0.2318 -0.2116 0.1707 0.047 Uiso 1 1 calc R . .
C47 C 0.3478(5) -0.1755(4) 0.1501(2) 0.0466(17) Uani 1 1 d . . .
H47 H 0.3815 -0.2205 0.1485 0.056 Uiso 1 1 calc R . .
C48 C 0.3697(4) -0.1044(4) 0.14120(19) 0.0388(15) Uani 1 1 d . . .
H48 H 0.4235 -0.0892 0.1326 0.047 Uiso 1 1 calc R . .
C49 C 0.0729(5) 0.0315(5) 0.0883(2) 0.0533(19) Uani 1 1 d . . .
H49 H 0.0121 0.0185 0.0850 0.064 Uiso 1 1 calc R . .
C50 C 0.1105(5) 0.0767(5) 0.0610(3) 0.061(2) Uani 1 1 d . . .
H50 H 0.0809 0.1000 0.0362 0.073 Uiso 1 1 calc R . .
C51 C 0.1965(5) 0.0813(4) 0.0760(2) 0.0491(18) Uani 1 1 d . . .
H51 H 0.2397 0.1087 0.0640 0.059 Uiso 1 1 calc R . .
C55 C 0.2912(4) 0.0246(3) 0.14155(19) 0.0349(14) Uani 1 1 d . . .
C56 C 0.3715(4) 0.0610(4) 0.12811(19) 0.0405(16) Uani 1 1 d . . .
H56A H 0.3632 0.1169 0.1261 0.049 Uiso 1 1 calc R . .
H56B H 0.4241 0.0505 0.1492 0.049 Uiso 1 1 calc R . .
C57 C 0.4684(5) 0.0556(5) 0.0804(2) 0.0486(18) Uani 1 1 d . . .
H57A H 0.5153 0.0356 0.1022 0.058 Uiso 1 1 calc R . .
H57B H 0.4715 0.1120 0.0811 0.058 Uiso 1 1 calc R . .
C58 C 0.4832(4) 0.0277(4) 0.03857(19) 0.0357(15) Uani 1 1 d . . .
C59 C 0.5010(4) -0.0472(4) 0.03277(19) 0.0399(16) Uani 1 1 d . . .
H59 H 0.5018 -0.0812 0.0556 0.048 Uiso 1 1 calc R . .
C61 C 0.7829(6) -0.0032(5) 0.0615(3) 0.067(2) Uiso 1 1 d . . .
C62 C 0.7216(9) 0.0517(8) 0.0799(4) 0.119(4) Uiso 1 1 d . . .
H62A H 0.7569 0.0866 0.0993 0.179 Uiso 1 1 calc R . .
H62B H 0.6818 0.0226 0.0947 0.179 Uiso 1 1 calc R . .
H62C H 0.6869 0.0810 0.0573 0.179 Uiso 1 1 calc R . .
C63 C 0.7387(8) -0.0649(7) 0.0330(4) 0.109(4) Uiso 1 1 d . . .
H63A H 0.6983 -0.0415 0.0101 0.163 Uiso 1 1 calc R . .
H63B H 0.7054 -0.0987 0.0489 0.163 Uiso 1 1 calc R . .
H63C H 0.7835 -0.0945 0.0216 0.163 Uiso 1 1 calc R . .
C64 C 0.8390(9) -0.0410(7) 0.0955(4) 0.111(4) Uiso 1 1 d . . .
H64A H 0.8804 -0.0747 0.0842 0.167 Uiso 1 1 calc R . .
H64B H 0.8025 -0.0712 0.1116 0.167 Uiso 1 1 calc R . .
H64C H 0.8721 -0.0028 0.1136 0.167 Uiso 1 1 calc R . .
C65 C 0.8417(11) 0.1780(9) 0.2856(5) 0.147(6) Uani 1 1 d . . .
H65A H 0.8543 0.1858 0.3159 0.221 Uiso 1 1 calc R . .
H65B H 0.8969 0.1679 0.2750 0.221 Uiso 1 1 calc R . .
H65C H 0.8017 0.1346 0.2793 0.221 Uiso 1 1 calc R . .
C66 C 0.7994(9) 0.2482(10) 0.2652(4) 0.108(4) Uani 1 1 d . . .
C67 C 0.9707(11) 0.3906(10) 0.2588(4) 0.168(8) Uani 1 1 d . . .
H67A H 1.0104 0.3590 0.2784 0.252 Uiso 1 1 calc R . .
H67B H 0.9104 0.3860 0.2649 0.252 Uiso 1 1 calc R . .
H67C H 0.9895 0.4440 0.2618 0.252 Uiso 1 1 calc R . .
C68 C 0.9733(6) 0.3644(6) 0.2150(3) 0.072(3) Uani 1 1 d . . .
C69 C 0.7665(7) 0.7299(7) 0.0331(4) 0.110(4) Uani 1 1 d . . .
H69A H 0.7852 0.6971 0.0573 0.165 Uiso 1 1 calc R . .
H69B H 0.7294 0.7007 0.0113 0.165 Uiso 1 1 calc R . .
H69C H 0.7328 0.7731 0.0415 0.165 Uiso 1 1 calc R . .
C70 C 0.8414(8) 0.7571(7) 0.0176(3) 0.087(3) Uani 1 1 d . . .
C71 C 0.1053(8) 0.0045(9) 0.3600(3) 0.116(4) Uani 1 1 d . . .
H71A H 0.0976 -0.0472 0.3702 0.174 Uiso 1 1 calc R . .
H71B H 0.0912 0.0416 0.3805 0.174 Uiso 1 1 calc R . .
H71C H 0.1665 0.0114 0.3557 0.174 Uiso 1 1 calc R . .
C72 C 0.0465(7) 0.0158(7) 0.3205(3) 0.082(3) Uani 1 1 d . . .
F9B F 0.3988(11) 0.2312(13) 0.1030(8) 0.104(13) Uani 0.366(18) 1 d PD B 1
F11B F 0.3584(15) 0.3430(8) 0.1005(7) 0.085(6) Uani 0.366(18) 1 d PD B 1
F6B F 0.6659(6) 0.7340(9) 0.1161(4) 0.167(8) Uiso 0.480(13) 1 d PD A 2
F7B F 0.5313(8) 0.7845(5) 0.0947(3) 0.099(5) Uiso 0.480(13) 1 d PD A 2
F5B F 0.5410(8) 0.6673(7) 0.1210(3) 0.121(6) Uiso 0.480(13) 1 d PD A 2
C60 C 0.8032(14) 0.0686(12) 0.0041(7) 0.199(8) Uiso 1 1 d . . .
H60A H 0.7396 0.0615 0.0031 0.299 Uiso 1 1 calc R . .
H60B H 0.8215 0.0455 -0.0207 0.299 Uiso 1 1 calc R . .
H60C H 0.8168 0.1232 0.0047 0.299 Uiso 1 1 calc R . .
F10B F 0.2875(16) 0.272(2) 0.0537(4) 0.148(11) Uiso 0.366(18) 1 d PD B 1
F16 F 0.5428(3) 0.1435(2) 0.17324(13) 0.0681(13) Uani 1 1 d D C 1
F13 F 0.6555(4) 0.1208(4) 0.22356(18) 0.113(2) Uani 1 1 d D C .
B4 B 0.5803(4) 0.0942(4) 0.2020(2) 0.072(3) Uani 1 1 d D . .
F14 F 0.5244(4) 0.0746(6) 0.2274(2) 0.231(7) Uani 1 1 d D C .
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'
B B 0.0013 0.0007 '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
N4 Fe1 N2 86.7(2) . . ?
N4 Fe1 N6 88.4(2) . . ?
N2 Fe1 N6 87.6(2) . . ?
N4 Fe1 N9 91.7(2) . . ?
N2 Fe1 N9 176.7(2) . . ?
N6 Fe1 N9 89.5(2) . . ?
N4 Fe1 N11 179.3(2) . . ?
N2 Fe1 N11 92.6(2) . . ?
N6 Fe1 N11 91.6(2) . . ?
N9 Fe1 N11 89.0(2) . . ?
N4 Fe1 N7 92.3(2) . . ?
N2 Fe1 N7 93.6(2) . . ?
N6 Fe1 N7 178.6(2) . . ?
N9 Fe1 N7 89.3(2) . . ?
N11 Fe1 N7 87.7(2) . . ?
C27 O1 C28 111.7(5) . . ?
C2 N7 N8 105.0(5) . . ?
C2 N7 Fe1 139.2(4) . . ?
N8 N7 Fe1 115.6(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F3 B1 F2 110.5(7) . . ?
F3 B1 F4 110.3(7) . . ?
F2 B1 F4 108.2(6) . . ?
F3 B1 F1 106.5(6) . . ?
F2 B1 F1 110.1(6) . . ?
F4 B1 F1 111.2(5) . . ?
Fe2 Fe2 N14 0(10) 1 . ?
Fe2 Fe2 N16 0(10) 1 . ?
N14 Fe2 N16 87.7(2) . . ?
Fe2 Fe2 N18 0(10) 1 . ?
N14 Fe2 N18 88.4(2) . . ?
N16 Fe2 N18 86.4(2) . . ?
Fe2 Fe2 N19 0(10) 1 . ?
N14 Fe2 N19 90.6(2) . . ?
N16 Fe2 N19 92.9(2) . . ?
N18 Fe2 N19 178.8(2) . . ?
Fe2 Fe2 N23 0(10) 1 . ?
N14 Fe2 N23 91.3(2) . . ?
N16 Fe2 N23 178.1(2) . . ?
N18 Fe2 N23 91.9(2) . . ?
N19 Fe2 N23 88.8(2) . . ?
Fe2 Fe2 N21 0(10) 1 . ?
N14 Fe2 N21 178.3(2) . . ?
N16 Fe2 N21 92.6(2) . . ?
N18 Fe2 N21 93.4(2) . . ?
N19 Fe2 N21 87.7(2) . . ?
N23 Fe2 N21 88.4(2) . . ?
C57 O2 C56 109.1(5) . . ?
C4 N8 N7 111.4(5) . . ?
C4 N8 C16 129.8(5) . . ?
N7 N8 C16 118.8(5) . . ?
N7 C2 C3 109.9(5) . . ?
N7 C2 C1 122.8(6) . . ?
C3 C2 C1 127.2(6) . . ?
F5A B2 F6B 124.6(9) . . ?
F5A B2 F8 116.4(6) . . ?
F6B B2 F8 117.4(6) . . ?
F5A B2 F7A 115.9(6) . . ?
F6B B2 F7A 54.3(7) . . ?
F8 B2 F7A 109.9(5) . . ?
F6B B2 F5B 113.1(6) . . ?
F8 B2 F5B 108.7(5) . . ?
F7A B2 F5B 140.3(7) . . ?
F5A B2 F7B 67.9(7) . . ?
F6B B2 F7B 108.5(6) . . ?
F8 B2 F7B 105.5(5) . . ?
F7A B2 F7B 58.7(6) . . ?
F5B B2 F7B 102.2(5) . . ?
F5A B2 F6A 108.6(6) . . ?
F6B B2 F6A 47.0(6) . . ?
F8 B2 F6A 102.6(5) . . ?
F7A B2 F6A 101.3(5) . . ?
F5B B2 F6A 78.6(7) . . ?
F7B B2 F6A 149.8(7) . . ?
C60 O3 C61 106.3(11) . . ?
C7 N9 N10 106.0(5) . . ?
C7 N9 Fe1 137.8(4) . . ?
N10 N9 Fe1 116.2(4) . . ?
C4 C3 C2 107.5(6) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
F9B B3 F10B 116.5(16) . . ?
F9A B3 F10B 137.5(13) . . ?
F9B B3 F11A 128.9(12) . . ?
F9A B3 F11A 106.0(12) . . ?
F10B B3 F11A 63.2(13) . . ?
F9B B3 F11B 100.8(14) . . ?
F9A B3 F11B 67.4(11) . . ?
F10B B3 F11B 105.1(15) . . ?
F9B B3 F12 110.7(9) . . ?
F9A B3 F12 108.2(8) . . ?
F10B B3 F12 113.5(12) . . ?
F11A B3 F12 115.1(7) . . ?
F11B B3 F12 109.0(9) . . ?
F9B B3 F10A 71.5(12) . . ?
F9A B3 F10A 105.5(9) . . ?
F10B B3 F10A 50.6(13) . . ?
F11A B3 F10A 108.7(8) . . ?
F11B B3 F10A 137.6(9) . . ?
F12 B3 F10A 112.7(5) . . ?
C9 N10 N9 111.7(5) . . ?
C9 N10 C16 129.9(5) . . ?
N9 N10 C16 118.3(5) . . ?
C3 C4 N8 106.1(5) . . ?
C3 C4 C5 132.4(6) . . ?
N8 C4 C5 121.5(6) . . ?
C12 N11 N12 106.3(5) . . ?
C12 N11 Fe1 138.0(5) . . ?
N12 N11 Fe1 115.6(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C14 N12 N11 110.0(5) . . ?
C14 N12 C16 131.1(5) . . ?
N11 N12 C16 118.9(5) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C23 N6 N5 106.7(5) . . ?
C23 N6 Fe1 134.3(4) . . ?
N5 N6 Fe1 118.9(4) . . ?
N9 C7 C8 109.4(6) . . ?
N9 C7 C6 125.1(6) . . ?
C8 C7 C6 125.4(6) . . ?
C25 N5 N6 109.6(5) . . ?
C25 N5 C26 132.2(5) . . ?
N6 N5 C26 118.2(5) . . ?
C9 C8 C7 107.5(6) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
C17 N2 N1 105.5(5) . . ?
C17 N2 Fe1 136.2(4) . . ?
N1 N2 Fe1 117.8(4) . . ?
N10 C9 C8 105.3(6) . . ?
N10 C9 C10 123.1(6) . . ?
C8 C9 C10 131.6(7) . . ?
N2 N1 C19 110.0(5) . . ?
N2 N1 C26 119.5(5) . . ?
C19 N1 C26 130.4(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C20 N4 N3 105.6(5) . . ?
C20 N4 Fe1 135.2(4) . . ?
N3 N4 Fe1 118.7(4) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C22 N3 N4 110.1(5) . . ?
C22 N3 C26 131.4(5) . . ?
N4 N3 C26 118.2(5) . . ?
N11 C12 C13 109.5(6) . . ?
N11 C12 C11 124.4(6) . . ?
C13 C12 C11 126.1(6) . . ?
C31 N21 N22 105.8(6) . . ?
C31 N21 Fe2 138.1(5) . 1 ?
N22 N21 Fe2 116.0(4) . 1 ?
C31 N21 Fe2 138.1(5) . . ?
N22 N21 Fe2 116.0(4) . . ?
C14 C13 C12 107.4(6) . . ?
C14 C13 H13 126.3 . . ?
C12 C13 H13 126.3 . . ?
C33 N22 N21 111.4(6) . . ?
C33 N22 C45 130.3(6) . . ?
N21 N22 C45 118.3(6) . . ?
C13 C14 N12 106.8(6) . . ?
C13 C14 C15 130.4(6) . . ?
N12 C14 C15 122.8(6) . . ?
C36 N23 N24 106.2(6) . . ?
C36 N23 Fe2 137.5(5) . 1 ?
N24 N23 Fe2 116.2(4) . 1 ?
C36 N23 Fe2 137.5(5) . . ?
N24 N23 Fe2 116.2(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N23 N24 C38 111.6(6) . . ?
N23 N24 C45 119.1(5) . . ?
C38 N24 C45 129.2(7) . . ?
N8 C16 N12 110.8(5) . . ?
N8 C16 N10 109.9(5) . . ?
N12 C16 N10 110.9(5) . . ?
N8 C16 H16 108.4 . . ?
N12 C16 H16 108.4 . . ?
N10 C16 H16 108.4 . . ?
C41 N19 N20 105.1(5) . . ?
C41 N19 Fe2 139.3(5) . 1 ?
N20 N19 Fe2 115.6(4) . 1 ?
C41 N19 Fe2 139.3(5) . . ?
N20 N19 Fe2 115.6(4) . . ?
N6 C23 C24 110.4(6) . . ?
N6 C23 H23 124.8 . . ?
C24 C23 H23 124.8 . . ?
C43 N20 N19 111.6(5) . . ?
C43 N20 C45 129.7(6) . . ?
N19 N20 C45 118.6(5) . . ?
C25 C24 C23 104.5(6) . . ?
C25 C24 H24 127.7 . . ?
C23 C24 H24 127.7 . . ?
C52 N14 N13 104.7(5) . . ?
C52 N14 Fe2 135.7(5) . 1 ?
N13 N14 Fe2 119.6(4) . 1 ?
C52 N14 Fe2 135.7(5) . . ?
N13 N14 Fe2 119.6(4) . . ?
N5 C25 C24 108.7(6) . . ?
N5 C25 H25 125.6 . . ?
C24 C25 H25 125.6 . . ?
C54 N13 N14 111.1(5) . . ?
C54 N13 C55 130.9(6) . . ?
N14 N13 C55 117.9(5) . . ?
N2 C17 C18 111.4(6) . . ?
N2 C17 H17 124.3 . . ?
C18 C17 H17 124.3 . . ?
C46 N16 N15 105.2(5) . . ?
C46 N16 Fe2 136.1(4) . 1 ?
N15 N16 Fe2 118.6(4) . 1 ?
C46 N16 Fe2 136.1(4) . . ?
N15 N16 Fe2 118.6(4) . . ?
C19 C18 C17 105.8(6) . . ?
C19 C18 H18 127.1 . . ?
C17 C18 H18 127.1 . . ?
C48 N15 N16 109.7(5) . . ?
C48 N15 C55 131.1(5) . . ?
N16 N15 C55 119.2(5) . . ?
C18 C19 N1 107.3(6) . . ?
C18 C19 H19 126.4 . . ?
N1 C19 H19 126.4 . . ?
C49 N18 N17 105.2(5) . . ?
C49 N18 Fe2 135.9(5) . 1 ?
N17 N18 Fe2 118.6(4) . 1 ?
C49 N18 Fe2 135.9(5) . . ?
N17 N18 Fe2 118.6(4) . . ?
N4 C20 C21 110.7(6) . . ?
N4 C20 H20 124.6 . . ?
C21 C20 H20 124.6 . . ?
N18 N17 C51 110.1(5) . . ?
N18 N17 C55 118.8(5) . . ?
C51 N17 C55 131.0(6) . . ?
C22 C21 C20 106.0(6) . . ?
C22 C21 H21 127.0 . . ?
C20 C21 H21 127.0 . . ?
C21 C22 N3 107.6(6) . . ?
C21 C22 H22 126.2 . . ?
N3 C22 H22 126.2 . . ?
N3 C26 N5 108.6(5) . . ?
N3 C26 N1 109.4(5) . . ?
N5 C26 N1 108.3(5) . . ?
N3 C26 C27 110.7(5) . . ?
N5 C26 C27 108.7(5) . . ?
N1 C26 C27 111.1(5) . . ?
O1 C27 C26 107.7(5) . . ?
O1 C27 H27A 110.2 . . ?
C26 C27 H27A 110.2 . . ?
O1 C27 H27B 110.2 . . ?
C26 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
O1 C28 C29 109.1(5) . . ?
O1 C28 H28A 109.9 . . ?
C29 C28 H28A 109.9 . . ?
O1 C28 H28B 109.9 . . ?
C29 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C58 C29 C59 119.1(6) . 3_655 ?
C58 C29 C28 120.9(6) . . ?
C59 C29 C28 120.0(6) 3_655 . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N21 C31 C32 108.0(7) . . ?
N21 C31 C30 124.7(7) . . ?
C32 C31 C30 127.3(7) . . ?
C33 C32 C31 108.3(7) . . ?
C33 C32 H32 125.8 . . ?
C31 C32 H32 125.8 . . ?
C32 C33 N22 106.5(7) . . ?
C32 C33 C34 131.4(8) . . ?
N22 C33 C34 122.1(8) . . ?
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 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N23 C36 C37 109.8(7) . . ?
N23 C36 C35 124.1(7) . . ?
C37 C36 C35 126.0(8) . . ?
C38 C37 C36 107.1(7) . . ?
C38 C37 H37 126.4 . . ?
C36 C37 H37 126.4 . . ?
C37 C38 N24 105.2(7) . . ?
C37 C38 C39 133.2(8) . . ?
N24 C38 C39 121.6(8) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N19 C41 C42 110.7(6) . . ?
N19 C41 C40 123.5(6) . . ?
C42 C41 C40 125.8(7) . . ?
C43 C42 C41 107.4(6) . . ?
C43 C42 H42 126.3 . . ?
C41 C42 H42 126.3 . . ?
N20 C43 C42 105.3(6) . . ?
N20 C43 C44 122.4(7) . . ?
C42 C43 C44 132.3(7) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N24 C45 N20 111.5(6) . . ?
N24 C45 N22 111.1(6) . . ?
N20 C45 N22 109.5(6) . . ?
N24 C45 H45 108.2 . . ?
N20 C45 H45 108.2 . . ?
N22 C45 H45 108.2 . . ?
N14 C52 C53 111.9(7) . . ?
N14 C52 H52 124.1 . . ?
C53 C52 H52 124.1 . . ?
C54 C53 C52 105.9(6) . . ?
C54 C53 H53 127.0 . . ?
C52 C53 H53 127.0 . . ?
C53 C54 N13 106.4(7) . . ?
C53 C54 H54 126.8 . . ?
N13 C54 H54 126.8 . . ?
N16 C46 C47 111.3(6) . . ?
N16 C46 H46 124.3 . . ?
C47 C46 H46 124.3 . . ?
C48 C47 C46 105.4(6) . . ?
C48 C47 H47 127.3 . . ?
C46 C47 H47 127.3 . . ?
C47 C48 N15 108.3(6) . . ?
C47 C48 H48 125.8 . . ?
N15 C48 H48 125.8 . . ?
N18 C49 C50 110.9(7) . . ?
N18 C49 H49 124.6 . . ?
C50 C49 H49 124.6 . . ?
C51 C50 C49 106.8(7) . . ?
C51 C50 H50 126.6 . . ?
C49 C50 H50 126.6 . . ?
C50 C51 N17 106.9(7) . . ?
C50 C51 H51 126.5 . . ?
N17 C51 H51 126.5 . . ?
N15 C55 N13 108.7(5) . . ?
N15 C55 N17 108.1(5) . . ?
N13 C55 N17 108.1(5) . . ?
N15 C55 C56 111.7(5) . . ?
N13 C55 C56 107.8(5) . . ?
N17 C55 C56 112.3(5) . . ?
O2 C56 C55 110.2(5) . . ?
O2 C56 H56A 109.6 . . ?
C55 C56 H56A 109.6 . . ?
O2 C56 H56B 109.6 . . ?
C55 C56 H56B 109.6 . . ?
H56A C56 H56B 108.1 . . ?
O2 C57 C58 110.4(5) . . ?
O2 C57 H57A 109.6 . . ?
C58 C57 H57A 109.6 . . ?
O2 C57 H57B 109.6 . . ?
C58 C57 H57B 109.6 . . ?
H57A C57 H57B 108.1 . . ?
C59 C58 C29 117.7(6) . . ?
C59 C58 C57 120.3(6) . . ?
C29 C58 C57 122.0(6) . . ?
C58 C59 C29 123.2(6) . 3_655 ?
C58 C59 H59 118.4 . . ?
C29 C59 H59 118.4 3_655 . ?
C64 C61 O3 100.0(8) . . ?
C64 C61 C63 107.0(9) . . ?
O3 C61 C63 108.3(9) . . ?
C64 C61 C62 108.6(9) . . ?
O3 C61 C62 115.1(9) . . ?
C63 C61 C62 116.3(9) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N25 C66 C65 176.6(16) . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N26 C68 C67 179.4(15) . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N27 C70 C69 176.4(12) . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N28 C72 C71 179.5(15) . . ?
O3 C60 H60A 109.5 . . ?
O3 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O3 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
F14 B4 F16 110.6(5) . . ?
F14 B4 F13 110.8(6) . . ?
F16 B4 F13 112.4(5) . . ?
F14 B4 F15 107.4(6) . . ?
F16 B4 F15 107.7(6) . . ?
F13 B4 F15 107.7(6) . . ?
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 N4 1.942(5) . ?
Fe1 N2 1.963(5) . ?
Fe1 N6 1.966(5) . ?
Fe1 N9 1.993(5) . ?
Fe1 N11 1.993(5) . ?
Fe1 N7 2.002(5) . ?
F1 B1 1.380(6) . ?
O1 C27 1.401(8) . ?
O1 C28 1.431(7) . ?
N7 C2 1.336(8) . ?
N7 N8 1.373(6) . ?
C1 C2 1.486(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
B1 F3 1.358(6) . ?
B1 F2 1.362(6) . ?
B1 F4 1.379(6) . ?
Fe2 N14 1.943(6) . ?
Fe2 N16 1.945(5) . ?
Fe2 N18 1.957(5) . ?
Fe2 N19 1.991(5) . ?
Fe2 N23 1.995(6) . ?
Fe2 N21 2.009(6) . ?
O2 C57 1.418(8) . ?
O2 C56 1.419(7) . ?
N8 C4 1.359(7) . ?
N8 C16 1.428(8) . ?
C2 C3 1.395(9) . ?
B2 F5A 1.315(8) . ?
B2 F6B 1.322(8) . ?
B2 F8 1.364(7) . ?
B2 F7A 1.386(8) . ?
B2 F5B 1.402(8) . ?
B2 F7B 1.454(8) . ?
B2 F6A 1.456(8) . ?
O3 C60 1.44(2) . ?
O3 C61 1.452(12) . ?
N9 C7 1.319(8) . ?
N9 N10 1.370(7) . ?
C3 C4 1.355(9) . ?
C3 H3 0.9500 . ?
B3 F9B 1.328(8) . ?
B3 F9A 1.333(7) . ?
B3 F10B 1.336(8) . ?
B3 F11A 1.337(7) . ?
B3 F11B 1.341(8) . ?
B3 F12 1.351(6) . ?
B3 F10A 1.354(6) . ?
N10 C9 1.355(8) . ?
N10 C16 1.452(8) . ?
C4 C5 1.511(9) . ?
F15 B4 1.361(7) . ?
N11 C12 1.312(8) . ?
N11 N12 1.376(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N12 C14 1.357(8) . ?
N12 C16 1.433(8) . ?
C6 C7 1.495(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N6 C23 1.316(8) . ?
N6 N5 1.359(7) . ?
C7 C8 1.403(9) . ?
N5 C25 1.349(8) . ?
N5 C26 1.452(8) . ?
C8 C9 1.368(10) . ?
C8 H8 0.9500 . ?
N2 C17 1.324(8) . ?
N2 N1 1.358(7) . ?
C9 C10 1.488(9) . ?
N1 C19 1.370(8) . ?
N1 C26 1.453(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N4 C20 1.314(8) . ?
N4 N3 1.379(6) . ?
C11 C12 1.498(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N3 C22 1.354(8) . ?
N3 C26 1.452(8) . ?
C12 C13 1.400(10) . ?
N21 C31 1.336(9) . ?
N21 N22 1.373(8) . ?
N21 Fe2 2.009(6) 1 ?
C13 C14 1.341(10) . ?
C13 H13 0.9500 . ?
N22 C33 1.353(9) . ?
N22 C45 1.433(9) . ?
C14 C15 1.492(9) . ?
N23 C36 1.330(9) . ?
N23 N24 1.359(8) . ?
N23 Fe2 1.995(6) 1 ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N24 C38 1.378(9) . ?
N24 C45 1.423(9) . ?
C16 H16 1.0000 . ?
N19 C41 1.325(8) . ?
N19 N20 1.389(7) . ?
N19 Fe2 1.991(5) 1 ?
C23 C24 1.413(10) . ?
C23 H23 0.9500 . ?
N20 C43 1.370(9) . ?
N20 C45 1.426(9) . ?
C24 C25 1.356(10) . ?
C24 H24 0.9500 . ?
N14 C52 1.319(8) . ?
N14 N13 1.373(7) . ?
N14 Fe2 1.943(6) 1 ?
C25 H25 0.9500 . ?
N13 C54 1.368(9) . ?
N13 C55 1.458(8) . ?
C17 C18 1.383(9) . ?
C17 H17 0.9500 . ?
N16 C46 1.321(8) . ?
N16 N15 1.373(7) . ?
N16 Fe2 1.945(5) 1 ?
C18 C19 1.353(10) . ?
C18 H18 0.9500 . ?
N15 C48 1.369(8) . ?
N15 C55 1.450(8) . ?
C19 H19 0.9500 . ?
N18 C49 1.320(9) . ?
N18 N17 1.366(7) . ?
N18 Fe2 1.957(5) 1 ?
C20 C21 1.403(9) . ?
C20 H20 0.9500 . ?
N17 C51 1.368(8) . ?
N17 C55 1.467(8) . ?
C21 C22 1.348(9) . ?
C21 H21 0.9500 . ?
N25 C66 1.219(17) . ?
C22 H22 0.9500 . ?
N26 C68 1.082(11) . ?
C26 C27 1.522(8) . ?
N27 C70 1.188(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N28 C72 1.123(12) . ?
C28 C29 1.491(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C58 1.384(9) . ?
C29 C59 1.388(9) 3_655 ?
C30 C31 1.476(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.422(11) . ?
C32 C33 1.329(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.521(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.491(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.406(12) . ?
C37 C38 1.375(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.486(12) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.491(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.403(10) . ?
C42 C43 1.374(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.495(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C52 C53 1.395(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.362(10) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C46 C47 1.408(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.336(10) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.384(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.335(10) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C55 C56 1.512(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.495(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.361(9) . ?
C59 C29 1.388(9) 3_655 ?
C59 H59 0.9500 . ?
C61 C64 1.450(14) . ?
C61 C63 1.513(14) . ?
C61 C62 1.534(15) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.50(2) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C67 C68 1.502(16) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C69 C70 1.408(15) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C71 C72 1.459(15) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
F16 B4 1.334(6) . ?
F13 B4 1.337(6) . ?
B4 F14 1.325(7) . ?
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 N7 N8 C16 -6.5(6) . . . . ?
Fe1 N9 N10 C16 -2.3(7) . . . . ?
Fe1 N11 N12 C16 -2.6(7) . . . . ?
Fe1 N2 N1 C26 -3.8(7) . . . . ?
Fe1 N4 N3 C26 2.9(6) . . . . ?
Fe1 N6 N5 C26 -1.8(7) . . . . ?
Fe2 N19 N20 C45 3.0(7) . . . . ?
Fe2 N21 N22 C45 3.7(8) . . . . ?
Fe2 N23 N24 C45 4.0(8) . . . . ?
Fe2 N14 N13 C55 0.5(7) . . . . ?
Fe2 N16 N15 C55 0.1(7) . . . . ?
Fe2 N18 N17 C55 4.8(7) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139156660
