#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:36:50 +0100 (Sat 04 de Mar de 2023) $
#$Revision: 281543 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/21/7062127.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_7062127
loop_
_publ_author_name
'Orvoš, Jakub'
'Fischer, Róbert'
'Brachňaková, Barbora'
'Pavlik, Ján'
'Moncoľ, Ján'
'Šagátová, Alexandra'
'Fronc, Marek'
'Kožíšek, Jozef'
'Routaboul, Lucie'
'Bousseksou, Azzedine'
'Šalitroš, Ivan'
_publ_section_title
;
 Pyridyl-benzimidazole derivatives decorated with phenylazo substituents
 and their low-spin iron(ii) complexes: a study of the synthesis,
 structure and photoisomerization
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1488
_journal_page_last               1497
_journal_paper_doi               10.1039/D2NJ04774H
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C50 H34 Fe N14, 2(B F4), H2 O'
_chemical_formula_sum            'C50 H36 B2 F8 Fe N14 O'
_chemical_formula_weight         1078.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-05
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-06-10 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                95.525(4)
_cell_angle_beta                 100.998(5)
_cell_angle_gamma                106.255(5)
_cell_formula_units_Z            2
_cell_length_a                   12.1509(9)
_cell_length_b                   12.4816(6)
_cell_length_c                   16.3600(8)
_cell_measurement_reflns_used    46495
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.59
_cell_measurement_theta_min      2.79
_cell_volume                     2308.6(2)
_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      100.00
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.1584
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            61104
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        50.430
_diffrn_reflns_theta_max         50.430
_diffrn_reflns_theta_min         4.499
_exptl_absorpt_coefficient_mu    3.406
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.819
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         4827
_refine_ls_number_restraints     675
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1850
_refine_ls_R_factor_gt           0.1486
_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)+(0.3450P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3858
_refine_ls_wR_factor_ref         0.4314
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3162
_reflns_number_total             4827
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04774h2.cif
_cod_data_source_block           bb198
_cod_depositor_comments
'Adding full bibliography for 7062127--7062133.cif.'
_cod_database_code               7062127
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.935
_shelx_estimated_absorpt_t_min   0.409
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Free rotating group:
 O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N10(H10), N11(H11), N14(H14), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9),
 C11(H11A), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C34(H34),
  C36(H36), C40(H40), C41(H41), C42(H42), C43(H43), C46(H46), C47(H47),
 C48(H48), C49(H49), C50(H50)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.4880(2) 0.23367(16) 0.74648(11) 0.0583(10) Uani 1 1 d . . . . .
F1 F 0.6040(9) -0.1714(7) 0.7578(5) 0.084(2) Uani 1 1 d . . . . .
F2 F 0.4259(9) -0.1815(8) 0.6793(5) 0.103(3) Uani 1 1 d . . . . .
F3 F 0.4483(9) -0.3289(7) 0.7458(5) 0.091(3) Uani 1 1 d . . . . .
F4 F 0.5275(8) -0.2901(7) 0.6326(4) 0.077(2) Uani 1 1 d . . . . .
F5 F 0.6680(8) 0.2327(7) 1.1026(5) 0.076(2) Uani 1 1 d . . . . .
F6 F 0.8587(8) 0.2589(6) 1.1541(5) 0.082(2) Uani 1 1 d . . . . .
F7 F 0.7790(10) 0.3959(7) 1.1927(5) 0.108(3) Uani 1 1 d . . . . .
F8 F 0.8060(8) 0.3695(6) 1.0599(5) 0.081(2) Uani 1 1 d . . . . .
O1 O 0.9517(10) 0.5876(10) 1.0502(6) 0.088(3) Uani 1 1 d G . . . .
H1A H 0.972151 0.622572 1.102001 0.131 Uiso 1 1 d G U . . .
H1B H 0.877243 0.580856 1.034378 0.131 Uiso 1 1 d G U . . .
N1 N 0.6408(10) 0.3501(9) 0.7823(6) 0.058(2) Uani 1 1 d . . . . .
N2 N 0.5665(10) 0.1610(8) 0.8235(6) 0.050(2) Uani 1 1 d . . . . .
N3 N 0.3560(10) 0.0931(8) 0.7380(6) 0.052(2) Uani 1 1 d . . . . .
N4 N 0.5317(9) 0.1808(8) 0.6418(6) 0.050(2) Uani 1 1 d . . . . .
N5 N 0.4148(10) 0.3114(8) 0.6708(6) 0.054(3) Uani 1 1 d . . . . .
N6 N 0.4238(10) 0.3165(8) 0.8254(6) 0.055(3) Uani 1 1 d . . . . .
N7 N 0.8216(10) 0.3989(9) 0.8672(6) 0.056(3) Uani 1 1 d . . . . .
H7 H 0.882781 0.394911 0.904034 0.068 Uiso 1 1 calc R U . . .
N8 N 0.7300(11) -0.0064(9) 0.9959(6) 0.058(3) Uani 1 1 d . . . . .
N9 N 0.8402(12) 0.0399(9) 1.0206(6) 0.059(3) Uani 1 1 d . . . . .
N10 N 0.2950(10) -0.0706(9) 0.7827(6) 0.060(3) Uani 1 1 d . . . . .
H10 H 0.295741 -0.127998 0.809860 0.072 Uiso 1 1 calc R U . . .
N11 N 0.5396(10) 0.2027(9) 0.5105(6) 0.062(3) Uani 1 1 d . . . . .
H11 H 0.526385 0.225511 0.461344 0.074 Uiso 1 1 calc R U . . .
N12 N 0.2539(12) 0.4812(10) 0.4986(7) 0.073(3) Uani 1 1 d . . . . .
N13 N 0.2014(11) 0.5427(9) 0.5287(6) 0.065(3) Uani 1 1 d . . . . .
N14 N 0.3244(10) 0.4383(8) 0.8419(6) 0.057(3) Uani 1 1 d . . . . .
H14 H 0.284503 0.485936 0.830118 0.068 Uiso 1 1 calc R U . . .
C1 C 0.7179(13) 0.3191(11) 0.8391(7) 0.055(3) Uani 1 1 d . . . . .
C2 C 0.8129(13) 0.4913(11) 0.8253(7) 0.055(3) Uani 1 1 d . . . . .
C3 C 0.8930(14) 0.5959(11) 0.8313(8) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.969090 0.617102 0.867780 0.080 Uiso 1 1 calc R U . . .
C4 C 0.8565(13) 0.6692(11) 0.7811(8) 0.064(3) Uani 1 1 d . . . . .
H4 H 0.907995 0.742613 0.782317 0.076 Uiso 1 1 calc R U . . .
C5 C 0.7454(13) 0.6341(11) 0.7298(9) 0.065(3) Uani 1 1 d . . . . .
H5 H 0.723332 0.686277 0.696503 0.078 Uiso 1 1 calc R U . . .
C6 C 0.6644(13) 0.5316(10) 0.7225(7) 0.054(3) Uani 1 1 d . . . . .
H6 H 0.588438 0.511078 0.685889 0.064 Uiso 1 1 calc R U . . .
C7 C 0.7019(13) 0.4582(11) 0.7734(7) 0.056(3) Uani 1 1 d . . . . .
C8 C 0.6778(12) 0.2080(10) 0.8635(8) 0.051(3) Uani 1 1 d . . . . .
C9 C 0.7375(13) 0.1583(11) 0.9223(8) 0.060(3) Uani 1 1 d . . . . .
H9 H 0.816791 0.195435 0.951390 0.072 Uiso 1 1 calc R U . . .
C10 C 0.6762(13) 0.0514(10) 0.9370(7) 0.053(3) Uani 1 1 d . . . . .
C11 C 0.5600(13) 0.0008(11) 0.8981(8) 0.056(3) Uani 1 1 d . . . . .
H11A H 0.517274 -0.069384 0.910835 0.067 Uiso 1 1 calc R U . . .
C12 C 0.5044(12) 0.0568(10) 0.8376(7) 0.051(3) Uani 1 1 d . . . . .
C13 C 0.3872(13) 0.0221(11) 0.7902(8) 0.056(3) Uani 1 1 d . . . . .
C14 C 0.1995(13) -0.0623(11) 0.7263(7) 0.054(3) Uani 1 1 d . . . . .
C15 C 0.0855(13) -0.1295(12) 0.6962(8) 0.062(3) Uani 1 1 d . . . . .
H15 H 0.058558 -0.200709 0.713871 0.075 Uiso 1 1 calc R U . . .
C16 C 0.0106(13) -0.0923(12) 0.6399(8) 0.063(3) Uani 1 1 d . . . . .
H16 H -0.067729 -0.139845 0.617267 0.076 Uiso 1 1 calc R U . . .
C17 C 0.0468(14) 0.0140(12) 0.6150(7) 0.062(3) Uani 1 1 d . . . . .
H17 H -0.007976 0.040452 0.579543 0.075 Uiso 1 1 calc R U . . .
C18 C 0.1623(13) 0.0794(12) 0.6424(7) 0.058(3) Uani 1 1 d . . . . .
H18 H 0.189107 0.148678 0.622147 0.070 Uiso 1 1 calc R U . . .
C19 C 0.2409(13) 0.0441(11) 0.7005(8) 0.055(3) Uani 1 1 d . . . . .
C20 C 0.9014(13) -0.0139(10) 1.0782(7) 0.051(3) Uani 1 1 d . . . . .
C21 C 1.0176(13) 0.0399(10) 1.1087(7) 0.056(3) Uani 1 1 d . . . . .
H21 H 1.052940 0.109045 1.090859 0.068 Uiso 1 1 calc R U . . .
C22 C 1.0865(14) -0.0048(12) 1.1661(8) 0.067(3) Uani 1 1 d . . . . .
H22 H 1.167928 0.033490 1.188009 0.080 Uiso 1 1 calc R U . . .
C23 C 1.0337(14) -0.1048(12) 1.1898(8) 0.066(3) Uani 1 1 d . . . . .
H23 H 1.079644 -0.136540 1.228338 0.079 Uiso 1 1 calc R U . . .
C24 C 0.9156(14) -0.1610(12) 1.1595(8) 0.069(4) Uani 1 1 d . . . . .
H24 H 0.881254 -0.230844 1.176761 0.083 Uiso 1 1 calc R U . . .
C25 C 0.8471(13) -0.1159(11) 1.1040(8) 0.061(3) Uani 1 1 d . . . . .
H25 H 0.765090 -0.153019 1.083679 0.073 Uiso 1 1 calc R U . . .
C26 C 0.4986(12) 0.2308(9) 0.5778(7) 0.051(3) Uani 1 1 d . . . . .
C27 C 0.6066(12) 0.1313(10) 0.5323(7) 0.052(3) Uani 1 1 d . . . . .
C28 C 0.6658(12) 0.0776(11) 0.4883(8) 0.060(3) Uani 1 1 d . . . . .
H28 H 0.670041 0.087959 0.432109 0.072 Uiso 1 1 calc R U . . .
C29 C 0.7193(13) 0.0072(10) 0.5296(8) 0.060(3) Uani 1 1 d . . . . .
H29 H 0.759484 -0.033348 0.500474 0.072 Uiso 1 1 calc R U . . .
C30 C 0.7157(13) -0.0057(11) 0.6134(8) 0.065(4) Uani 1 1 d . . . . .
H30 H 0.756449 -0.051856 0.640840 0.078 Uiso 1 1 calc R U . . .
C31 C 0.6537(13) 0.0479(11) 0.6566(8) 0.065(4) Uani 1 1 d . . . . .
H31 H 0.647231 0.035506 0.712097 0.078 Uiso 1 1 calc R U . . .
C32 C 0.6004(12) 0.1211(11) 0.6164(7) 0.056(3) Uani 1 1 d . . . . .
C33 C 0.4265(13) 0.3039(10) 0.5897(7) 0.058(3) Uani 1 1 d . . . . .
C34 C 0.3747(13) 0.3608(10) 0.5321(8) 0.061(4) Uani 1 1 d . . . . .
H34 H 0.382781 0.354186 0.475342 0.073 Uiso 1 1 calc R U . . .
C35 C 0.3111(13) 0.4273(11) 0.5599(8) 0.062(4) Uani 1 1 d . . . . .
C36 C 0.3023(12) 0.4399(10) 0.6448(7) 0.055(3) Uani 1 1 d . . . . .
H36 H 0.259886 0.486658 0.664227 0.066 Uiso 1 1 calc R U . . .
C37 C 0.3567(12) 0.3826(10) 0.6988(7) 0.054(3) Uani 1 1 d . . . . .
C38 C 0.3665(12) 0.3815(10) 0.7873(7) 0.054(3) Uani 1 1 d . . . . .
C39 C 0.3562(12) 0.4071(11) 0.9211(7) 0.055(3) Uani 1 1 d . . . . .
C40 C 0.3382(12) 0.4407(10) 0.9991(7) 0.058(3) Uani 1 1 d . . . . .
H40 H 0.299171 0.495607 1.007539 0.070 Uiso 1 1 calc R U . . .
C41 C 0.3806(12) 0.3893(10) 1.0643(8) 0.057(3) Uani 1 1 d . . . . .
H41 H 0.365964 0.406312 1.118308 0.068 Uiso 1 1 calc R U . . .
C42 C 0.4439(13) 0.3135(11) 1.0536(7) 0.062(4) Uani 1 1 d . . . . .
H42 H 0.474804 0.283425 1.100777 0.074 Uiso 1 1 calc R U . . .
C43 C 0.4622(11) 0.2820(10) 0.9762(7) 0.050(3) Uani 1 1 d . . . . .
H43 H 0.503588 0.228861 0.968658 0.061 Uiso 1 1 calc R U . . .
C44 C 0.4179(11) 0.3303(10) 0.9080(7) 0.052(3) Uani 1 1 d . . . . .
C45 C 0.1411(13) 0.5930(11) 0.4697(8) 0.061(3) Uani 1 1 d . . . . .
C46 C 0.1268(16) 0.5713(15) 0.3832(9) 0.092(6) Uani 1 1 d . . . . .
H46 H 0.162652 0.521471 0.359053 0.110 Uiso 1 1 calc R U . . .
C47 C 0.0593(17) 0.6233(16) 0.3321(9) 0.099(6) Uani 1 1 d . . . . .
H47 H 0.047030 0.607412 0.272508 0.119 Uiso 1 1 calc R U . . .
C48 C 0.0098(15) 0.6984(13) 0.3679(9) 0.080(5) Uani 1 1 d . . . . .
H48 H -0.034645 0.734927 0.332648 0.096 Uiso 1 1 calc R U . . .
C49 C 0.0241(14) 0.7198(12) 0.4514(8) 0.074(4) Uani 1 1 d . . . . .
H49 H -0.009484 0.772093 0.474962 0.088 Uiso 1 1 calc R U . . .
C50 C 0.0872(14) 0.6667(12) 0.5037(8) 0.076(4) Uani 1 1 d . . . . .
H50 H 0.094020 0.680194 0.562920 0.092 Uiso 1 1 calc R U . . .
B1 B 0.5010(19) -0.2412(15) 0.7057(10) 0.071(4) Uani 1 1 d . . . . .
B2 B 0.7770(18) 0.3131(16) 1.1281(10) 0.068(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 N3 162.0(4) . . ?
N1 Fe1 N4 90.4(4) . . ?
N1 Fe1 N6 90.3(4) . . ?
N2 Fe1 N1 80.7(4) . . ?
N2 Fe1 N3 81.4(4) . . ?
N2 Fe1 N4 99.6(4) . . ?
N2 Fe1 N6 99.1(4) . . ?
N3 Fe1 N4 94.3(4) . . ?
N5 Fe1 N1 97.1(4) . . ?
N5 Fe1 N2 177.8(5) . . ?
N5 Fe1 N3 100.8(4) . . ?
N5 Fe1 N4 80.6(4) . . ?
N5 Fe1 N6 80.7(4) . . ?
N6 Fe1 N3 90.8(4) . . ?
N6 Fe1 N4 161.2(4) . . ?
H1A O1 H1B 104.5 . . ?
C1 N1 Fe1 112.3(9) . . ?
C1 N1 C7 104.4(11) . . ?
C7 N1 Fe1 143.2(9) . . ?
C8 N2 Fe1 121.7(8) . . ?
C8 N2 C12 120.2(10) . . ?
C12 N2 Fe1 118.1(9) . . ?
C13 N3 Fe1 112.0(9) . . ?
C19 N3 Fe1 141.4(8) . . ?
C19 N3 C13 106.4(10) . . ?
C26 N4 Fe1 112.6(7) . . ?
C26 N4 C32 106.4(9) . . ?
C32 N4 Fe1 140.1(8) . . ?
C33 N5 Fe1 120.1(8) . . ?
C33 N5 C37 119.4(10) . . ?
C37 N5 Fe1 120.3(7) . . ?
C38 N6 Fe1 112.2(7) . . ?
C38 N6 C44 106.8(10) . . ?
C44 N6 Fe1 141.0(8) . . ?
C1 N7 H7 127.1 . . ?
C1 N7 C2 105.7(11) . . ?
C2 N7 H7 127.1 . . ?
N9 N8 C10 112.5(10) . . ?
N8 N9 C20 116.2(10) . . ?
C13 N10 H10 125.1 . . ?
C13 N10 C14 109.8(11) . . ?
C14 N10 H10 125.1 . . ?
C26 N11 H11 126.0 . . ?
C26 N11 C27 108.1(9) . . ?
C27 N11 H11 126.0 . . ?
N13 N12 C35 113.6(10) . . ?
N12 N13 C45 114.9(10) . . ?
C38 N14 H14 126.4 . . ?
C38 N14 C39 107.1(10) . . ?
C39 N14 H14 126.4 . . ?
N1 C1 C8 117.7(13) . . ?
N7 C1 N1 113.5(11) . . ?
N7 C1 C8 128.8(12) . . ?
C3 C2 N7 130.5(13) . . ?
C3 C2 C7 123.2(12) . . ?
C7 C2 N7 106.2(11) . . ?
C2 C3 H3 121.8 . . ?
C2 C3 C4 116.3(14) . . ?
C4 C3 H3 121.8 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(13) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 117.1 . . ?
C6 C5 C4 125.8(13) . . ?
C6 C5 H5 117.1 . . ?
C5 C6 H6 122.7 . . ?
C5 C6 C7 114.6(13) . . ?
C7 C6 H6 122.7 . . ?
N1 C7 C6 129.1(13) . . ?
C2 C7 N1 110.0(11) . . ?
C2 C7 C6 120.8(12) . . ?
N2 C8 C1 107.6(11) . . ?
N2 C8 C9 123.3(11) . . ?
C9 C8 C1 128.9(13) . . ?
C8 C9 H9 121.2 . . ?
C8 C9 C10 117.5(13) . . ?
C10 C9 H9 121.2 . . ?
C9 C10 N8 121.6(13) . . ?
C11 C10 N8 117.4(11) . . ?
C11 C10 C9 120.9(11) . . ?
C10 C11 H11A 120.8 . . ?
C10 C11 C12 118.3(11) . . ?
C12 C11 H11A 120.8 . . ?
N2 C12 C11 119.6(12) . . ?
N2 C12 C13 111.6(11) . . ?
C13 C12 C11 128.7(12) . . ?
N3 C13 C12 116.8(12) . . ?
N10 C13 N3 109.6(12) . . ?
N10 C13 C12 133.5(11) . . ?
N10 C14 C19 104.2(12) . . ?
C15 C14 N10 134.6(12) . . ?
C15 C14 C19 121.2(12) . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(13) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.7(14) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(13) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(12) . . ?
C19 C18 H18 119.9 . . ?
N3 C19 C14 109.9(11) . . ?
N3 C19 C18 131.6(12) . . ?
C18 C19 C14 118.5(14) . . ?
C21 C20 N9 115.9(11) . . ?
C21 C20 C25 120.6(11) . . ?
C25 C20 N9 123.5(13) . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 120.9(12) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.3(14) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.7(13) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.1(13) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 120.8 . . ?
C24 C25 C20 118.4(14) . . ?
C24 C25 H25 120.8 . . ?
N4 C26 N11 111.5(10) . . ?
N4 C26 C33 117.6(10) . . ?
N11 C26 C33 130.9(10) . . ?
N11 C27 C32 103.8(10) . . ?
C28 C27 N11 132.4(11) . . ?
C28 C27 C32 123.8(12) . . ?
C27 C28 H28 121.7 . . ?
C27 C28 C29 116.7(11) . . ?
C29 C28 H28 121.7 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.7(12) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(12) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.8 . . ?
C30 C31 C32 118.4(11) . . ?
C32 C31 H31 120.8 . . ?
N4 C32 C27 110.1(11) . . ?
N4 C32 C31 131.1(11) . . ?
C31 C32 C27 118.5(11) . . ?
N5 C33 C26 108.8(10) . . ?
N5 C33 C34 121.9(11) . . ?
C34 C33 C26 129.4(10) . . ?
C33 C34 H34 121.0 . . ?
C35 C34 C33 118.0(11) . . ?
C35 C34 H34 121.0 . . ?
C34 C35 N12 117.1(10) . . ?
C34 C35 C36 120.9(12) . . ?
C36 C35 N12 122.0(11) . . ?
C35 C36 H36 120.9 . . ?
C37 C36 C35 118.2(11) . . ?
C37 C36 H36 120.9 . . ?
N5 C37 C38 107.6(10) . . ?
C36 C37 N5 121.5(10) . . ?
C36 C37 C38 131.0(11) . . ?
N6 C38 N14 111.6(10) . . ?
N6 C38 C37 119.2(10) . . ?
N14 C38 C37 129.2(11) . . ?
C40 C39 N14 131.8(12) . . ?
C40 C39 C44 123.0(11) . . ?
C44 C39 N14 105.2(10) . . ?
C39 C40 H40 122.1 . . ?
C39 C40 C41 115.8(12) . . ?
C41 C40 H40 122.1 . . ?
C40 C41 H41 118.8 . . ?
C40 C41 C42 122.5(11) . . ?
C42 C41 H41 118.8 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(11) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 120.9 . . ?
C42 C43 C44 118.1(11) . . ?
C44 C43 H43 120.9 . . ?
N6 C44 C39 109.4(10) . . ?
N6 C44 C43 131.2(11) . . ?
C39 C44 C43 119.4(10) . . ?
C46 C45 N13 125.6(12) . . ?
C46 C45 C50 119.2(12) . . ?
C50 C45 N13 115.1(11) . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.2(13) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(13) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.7(13) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.7(13) . . ?
C50 C49 H49 119.7 . . ?
C45 C50 H50 120.0 . . ?
C49 C50 C45 120.1(12) . . ?
C49 C50 H50 120.0 . . ?
F1 B1 F3 110.6(12) . . ?
F1 B1 F4 108.7(14) . . ?
F2 B1 F1 111.0(14) . . ?
F2 B1 F3 111.4(15) . . ?
F2 B1 F4 107.2(12) . . ?
F3 B1 F4 107.8(13) . . ?
F5 B2 F7 111.5(14) . . ?
F5 B2 F8 110.3(12) . . ?
F6 B2 F5 108.0(13) . . ?
F6 B2 F7 110.9(13) . . ?
F6 B2 F8 109.3(13) . . ?
F7 B2 F8 106.9(13) . . ?
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 1.952(12) . ?
Fe1 N2 1.889(10) . ?
Fe1 N3 1.990(11) . ?
Fe1 N4 1.993(9) . ?
Fe1 N5 1.886(9) . ?
Fe1 N6 1.980(9) . ?
F1 B1 1.37(2) . ?
F2 B1 1.367(19) . ?
F3 B1 1.39(2) . ?
F4 B1 1.423(18) . ?
F5 B2 1.38(2) . ?
F6 B2 1.375(18) . ?
F7 B2 1.396(18) . ?
F8 B2 1.424(18) . ?
O1 H1A 0.8699 . ?
O1 H1B 0.8698 . ?
N1 C1 1.353(16) . ?
N1 C7 1.383(16) . ?
N2 C8 1.322(16) . ?
N2 C12 1.374(15) . ?
N3 C13 1.367(15) . ?
N3 C19 1.353(16) . ?
N4 C26 1.324(14) . ?
N4 C32 1.359(15) . ?
N5 C33 1.358(15) . ?
N5 C37 1.376(15) . ?
N6 C38 1.334(15) . ?
N6 C44 1.364(15) . ?
N7 H7 0.8800 . ?
N7 C1 1.334(16) . ?
N7 C2 1.415(16) . ?
N8 N9 1.267(14) . ?
N8 C10 1.425(16) . ?
N9 C20 1.423(15) . ?
N10 H10 0.8800 . ?
N10 C13 1.343(17) . ?
N10 C14 1.374(17) . ?
N11 H11 0.8800 . ?
N11 C26 1.348(15) . ?
N11 C27 1.393(16) . ?
N12 N13 1.249(14) . ?
N12 C35 1.438(17) . ?
N13 C45 1.402(16) . ?
N14 H14 0.8800 . ?
N14 C38 1.348(15) . ?
N14 C39 1.403(15) . ?
C1 C8 1.457(17) . ?
C2 C3 1.375(19) . ?
C2 C7 1.376(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.357(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(17) . ?
C8 C9 1.391(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(18) . ?
C10 C11 1.370(18) . ?
C11 H11A 0.9500 . ?
C11 C12 1.438(17) . ?
C12 C13 1.409(18) . ?
C14 C15 1.369(18) . ?
C14 C19 1.417(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.401(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.407(18) . ?
C20 C21 1.352(18) . ?
C20 C25 1.405(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.399(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.364(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(19) . ?
C25 H25 0.9500 . ?
C26 C33 1.456(17) . ?
C27 C28 1.363(17) . ?
C27 C32 1.408(17) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.403(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(18) . ?
C31 H31 0.9500 . ?
C31 C32 1.403(18) . ?
C33 C34 1.394(17) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(17) . ?
C35 C36 1.411(17) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(17) . ?
C37 C38 1.433(16) . ?
C39 C40 1.381(17) . ?
C39 C44 1.396(17) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(17) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(17) . ?
C42 H42 0.9500 . ?
C42 C43 1.367(17) . ?
C43 H43 0.9500 . ?
C43 C44 1.408(17) . ?
C45 C46 1.383(19) . ?
C45 C50 1.402(18) . ?
C46 H46 0.9500 . ?
C46 C47 1.39(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.39(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.333(19) . ?
C49 H49 0.9500 . ?
C49 C50 1.379(19) . ?
C50 H50 0.9500 . ?
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 N7 -177.6(8) . . . . ?
Fe1 N1 C1 C8 0.5(13) . . . . ?
Fe1 N1 C7 C2 176.2(10) . . . . ?
Fe1 N1 C7 C6 -2(2) . . . . ?
Fe1 N2 C8 C1 2.5(13) . . . . ?
Fe1 N2 C8 C9 178.3(9) . . . . ?
Fe1 N2 C12 C11 -177.7(8) . . . . ?
Fe1 N2 C12 C13 -0.7(13) . . . . ?
Fe1 N3 C13 N10 179.4(8) . . . . ?
Fe1 N3 C13 C12 -2.1(13) . . . . ?
Fe1 N3 C19 C14 -178.2(9) . . . . ?
Fe1 N3 C19 C18 3(2) . . . . ?
Fe1 N4 C26 N11 173.6(8) . . . . ?
Fe1 N4 C26 C33 -6.7(14) . . . . ?
Fe1 N4 C32 C27 -169.7(10) . . . . ?
Fe1 N4 C32 C31 16(2) . . . . ?
Fe1 N5 C33 C26 0.4(15) . . . . ?
Fe1 N5 C33 C34 -179.4(10) . . . . ?
Fe1 N5 C37 C36 -179.8(10) . . . . ?
Fe1 N5 C37 C38 0.2(15) . . . . ?
Fe1 N6 C38 N14 -179.3(8) . . . . ?
Fe1 N6 C38 C37 1.1(15) . . . . ?
Fe1 N6 C44 C39 179.3(10) . . . . ?
Fe1 N6 C44 C43 -1(2) . . . . ?
N1 Fe1 N2 C8 -1.9(9) . . . . ?
N1 Fe1 N2 C12 177.9(9) . . . . ?
N1 Fe1 N5 C33 86.2(10) . . . . ?
N1 Fe1 N5 C37 -88.9(10) . . . . ?
N1 C1 C8 N2 -1.8(15) . . . . ?
N1 C1 C8 C9 -177.3(11) . . . . ?
N2 C8 C9 C10 2.1(18) . . . . ?
N2 C12 C13 N3 1.9(15) . . . . ?
N2 C12 C13 N10 179.9(12) . . . . ?
N3 Fe1 N2 C8 179.9(9) . . . . ?
N3 Fe1 N2 C12 -0.3(8) . . . . ?
N3 Fe1 N5 C33 -95.7(10) . . . . ?
N3 Fe1 N5 C37 89.3(10) . . . . ?
N4 Fe1 N2 C8 86.9(9) . . . . ?
N4 Fe1 N2 C12 -93.3(8) . . . . ?
N4 Fe1 N5 C33 -3.0(10) . . . . ?
N4 Fe1 N5 C37 -178.1(10) . . . . ?
N4 C26 C33 N5 4.3(17) . . . . ?
N4 C26 C33 C34 -175.9(13) . . . . ?
N5 C33 C34 C35 1(2) . . . . ?
N5 C37 C38 N6 -0.8(17) . . . . ?
N5 C37 C38 N14 179.6(13) . . . . ?
N6 Fe1 N2 C8 -90.6(9) . . . . ?
N6 Fe1 N2 C12 89.2(9) . . . . ?
N6 Fe1 N5 C33 175.3(11) . . . . ?
N6 Fe1 N5 C37 0.2(10) . . . . ?
N7 C1 C8 N2 175.9(12) . . . . ?
N7 C1 C8 C9 0(2) . . . . ?
N7 C2 C3 C4 -179.7(11) . . . . ?
N7 C2 C7 N1 1.1(13) . . . . ?
N7 C2 C7 C6 179.8(10) . . . . ?
N8 N9 C20 C21 -175.8(10) . . . . ?
N8 N9 C20 C25 3.4(16) . . . . ?
N8 C10 C11 C12 -179.1(9) . . . . ?
N9 N8 C10 C9 -11.1(15) . . . . ?
N9 N8 C10 C11 172.0(10) . . . . ?
N9 C20 C21 C22 179.6(10) . . . . ?
N9 C20 C25 C24 179.4(11) . . . . ?
N10 C14 C15 C16 178.4(13) . . . . ?
N10 C14 C19 N3 1.9(13) . . . . ?
N10 C14 C19 C18 -179.2(10) . . . . ?
N11 C26 C33 N5 -176.0(13) . . . . ?
N11 C26 C33 C34 4(2) . . . . ?
N11 C27 C28 C29 -176.8(13) . . . . ?
N11 C27 C32 N4 1.3(15) . . . . ?
N11 C27 C32 C31 176.1(12) . . . . ?
N12 N13 C45 C46 6(2) . . . . ?
N12 N13 C45 C50 -176.9(13) . . . . ?
N12 C35 C36 C37 178.0(12) . . . . ?
N13 N12 C35 C34 -177.7(13) . . . . ?
N13 N12 C35 C36 3(2) . . . . ?
N13 C45 C46 C47 176.6(16) . . . . ?
N13 C45 C50 C49 -179.2(13) . . . . ?
N14 C39 C40 C41 178.7(13) . . . . ?
N14 C39 C44 N6 0.4(15) . . . . ?
N14 C39 C44 C43 -179.7(11) . . . . ?
C1 N1 C7 C2 -1.1(13) . . . . ?
C1 N1 C7 C6 -179.7(12) . . . . ?
C1 N7 C2 C3 178.9(13) . . . . ?
C1 N7 C2 C7 -0.7(13) . . . . ?
C1 C8 C9 C10 177.0(11) . . . . ?
C2 N7 C1 N1 0.0(13) . . . . ?
C2 N7 C1 C8 -177.8(12) . . . . ?
C2 C3 C4 C5 0.2(18) . . . . ?
C3 C2 C7 N1 -178.5(11) . . . . ?
C3 C2 C7 C6 0.2(19) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 C7 0.1(19) . . . . ?
C5 C6 C7 N1 178.3(12) . . . . ?
C5 C6 C7 C2 -0.1(17) . . . . ?
C7 N1 C1 N7 0.7(13) . . . . ?
C7 N1 C1 C8 178.8(10) . . . . ?
C7 C2 C3 C4 -0.2(18) . . . . ?
C8 N2 C12 C11 2.1(16) . . . . ?
C8 N2 C12 C13 179.1(10) . . . . ?
C8 C9 C10 N8 179.8(10) . . . . ?
C8 C9 C10 C11 -3.4(18) . . . . ?
C9 C10 C11 C12 4.0(17) . . . . ?
C10 N8 N9 C20 -178.6(9) . . . . ?
C10 C11 C12 N2 -3.3(16) . . . . ?
C10 C11 C12 C13 -179.7(12) . . . . ?
C11 C12 C13 N3 178.5(10) . . . . ?
C11 C12 C13 N10 -3(2) . . . . ?
C12 N2 C8 C1 -177.3(10) . . . . ?
C12 N2 C8 C9 -1.5(17) . . . . ?
C13 N3 C19 C14 -2.7(13) . . . . ?
C13 N3 C19 C18 178.6(12) . . . . ?
C13 N10 C14 C15 -179.1(14) . . . . ?
C13 N10 C14 C19 -0.5(13) . . . . ?
C14 N10 C13 N3 -1.2(13) . . . . ?
C14 N10 C13 C12 -179.3(13) . . . . ?
C14 C15 C16 C17 -2.3(18) . . . . ?
C15 C14 C19 N3 -179.2(11) . . . . ?
C15 C14 C19 C18 -0.3(18) . . . . ?
C15 C16 C17 C18 5.0(18) . . . . ?
C16 C17 C18 C19 -5.3(18) . . . . ?
C17 C18 C19 N3 -178.4(12) . . . . ?
C17 C18 C19 C14 3.0(17) . . . . ?
C19 N3 C13 N10 2.4(13) . . . . ?
C19 N3 C13 C12 -179.1(10) . . . . ?
C19 C14 C15 C16 -0.1(18) . . . . ?
C20 C21 C22 C23 0.7(18) . . . . ?
C21 C20 C25 C24 -1.5(18) . . . . ?
C21 C22 C23 C24 -0.7(19) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 C20 1.6(19) . . . . ?
C25 C20 C21 C22 0.4(18) . . . . ?
C26 N4 C32 C27 -2.2(15) . . . . ?
C26 N4 C32 C31 -176.1(14) . . . . ?
C26 N11 C27 C28 178.9(14) . . . . ?
C26 N11 C27 C32 0.0(14) . . . . ?
C26 C33 C34 C35 -179.0(13) . . . . ?
C27 N11 C26 N4 -1.4(15) . . . . ?
C27 N11 C26 C33 178.8(13) . . . . ?
C27 C28 C29 C30 -2(2) . . . . ?
C28 C27 C32 N4 -177.6(12) . . . . ?
C28 C27 C32 C31 -3(2) . . . . ?
C28 C29 C30 C31 3(2) . . . . ?
C29 C30 C31 C32 -4(2) . . . . ?
C30 C31 C32 N4 177.3(13) . . . . ?
C30 C31 C32 C27 4(2) . . . . ?
C32 N4 C26 N11 2.2(14) . . . . ?
C32 N4 C26 C33 -178.0(11) . . . . ?
C32 C27 C28 C29 2(2) . . . . ?
C33 N5 C37 C36 5.1(19) . . . . ?
C33 N5 C37 C38 -174.9(12) . . . . ?
C33 C34 C35 N12 -177.3(12) . . . . ?
C33 C34 C35 C36 2(2) . . . . ?
C34 C35 C36 C37 -1(2) . . . . ?
C35 N12 N13 C45 -177.7(12) . . . . ?
C35 C36 C37 N5 -2(2) . . . . ?
C35 C36 C37 C38 177.6(14) . . . . ?
C36 C37 C38 N6 179.1(13) . . . . ?
C36 C37 C38 N14 0(3) . . . . ?
C37 N5 C33 C26 175.5(11) . . . . ?
C37 N5 C33 C34 -4(2) . . . . ?
C38 N6 C44 C39 -0.6(15) . . . . ?
C38 N6 C44 C43 179.5(13) . . . . ?
C38 N14 C39 C40 178.6(15) . . . . ?
C38 N14 C39 C44 0.0(14) . . . . ?
C39 N14 C38 N6 -0.4(15) . . . . ?
C39 N14 C38 C37 179.2(14) . . . . ?
C39 C40 C41 C42 4(2) . . . . ?
C40 C39 C44 N6 -178.4(12) . . . . ?
C40 C39 C44 C43 2(2) . . . . ?
C40 C41 C42 C43 -3(2) . . . . ?
C41 C42 C43 C44 2(2) . . . . ?
C42 C43 C44 N6 179.1(13) . . . . ?
C42 C43 C44 C39 -0.8(19) . . . . ?
C44 N6 C38 N14 0.6(15) . . . . ?
C44 N6 C38 C37 -179.0(12) . . . . ?
C44 C39 C40 C41 -3(2) . . . . ?
C45 C46 C47 C48 2(3) . . . . ?
C46 C45 C50 C49 -2(2) . . . . ?
C46 C47 C48 C49 -1(3) . . . . ?
C47 C48 C49 C50 -1(3) . . . . ?
C48 C49 C50 C45 3(2) . . . . ?
C50 C45 C46 C47 0(3) . . . . ?
