#------------------------------------------------------------------------------
#$Date: 2023-10-03 01:53:09 +0300 (Tue, 03 Oct 2023) $
#$Revision: 286630 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714090.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_7714090
loop_
_publ_author_name
'Kulmaczewski, Rafal'
'Halcrow, Malcolm'
_publ_section_title
;
 Iron(II) Complexes of 2,6-Bis(imidazo[1,2‑a]pyridin-2-yl)pyridine
 and Related Ligands with Annelated Distal Heterocyclic Donors
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02747C
_journal_year                    2023
_chemical_formula_moiety         'C34 H22 Fe N14, 2(B F4), C3 H6 O'
_chemical_formula_sum            'C37 H28 B2 F8 Fe N14 O'
_chemical_formula_weight         914.20
_chemical_name_systematic
'Bis[2,6-Bis(imidazo[1,2-a]pyrimidin-2-yl)pyridine]iron(II)ditetrafluoroborate acetone solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-11-08
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_audit_update_record
;
2023-08-15 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                102.783(2)
_cell_angle_beta                 101.448(2)
_cell_angle_gamma                117.943(3)
_cell_formula_units_Z            2
_cell_length_a                   13.2776(3)
_cell_length_b                   13.2858(4)
_cell_length_c                   13.6211(3)
_cell_measurement_reflns_used    8029
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      73.7470
_cell_measurement_theta_min      3.5470
_cell_volume                     1938.57(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14940
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.068
_diffrn_reflns_theta_max         67.068
_diffrn_reflns_theta_min         3.553
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.935
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone/diethyl ether'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         6681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0699P)²+0.4158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1098
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6231
_reflns_number_total             6681
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02747c2.cif
_cod_data_source_block           rk172_acetone
_cod_original_cell_volume        1938.57(10)
_cod_database_code               7714090
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C34 H22 N14 Fe1 B2 F8'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C16(H16), C21(H21),
 C22(H22), C23(H23), C25(H25), C28(H28), C29(H29), C30(H30), C36(H36), C37(H37),
  C38(H38), C40(H40), C45(H45), C46(H46), C47(H47), C49(H49)
2.b Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C)
;
_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 0.72354(3) 0.52473(3) 0.75541(2) 0.01718(10) Uani 1 1 d . . . . .
N2 N 0.71070(14) 0.57224(15) 0.61443(14) 0.0188(3) Uani 1 1 d . . . . .
C3 C 0.62638(18) 0.48809(19) 0.52035(17) 0.0212(4) Uani 1 1 d . . . . .
C4 C 0.6274(2) 0.5065(2) 0.42388(18) 0.0257(5) Uani 1 1 d . . . . .
H4 H 0.565783 0.445836 0.357506 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7215(2) 0.6165(2) 0.42776(18) 0.0283(5) Uani 1 1 d . . . . .
H5 H 0.725083 0.631795 0.363239 0.034 Uiso 1 1 calc R U . . .
C6 C 0.8099(2) 0.7036(2) 0.52504(18) 0.0255(5) Uani 1 1 d . . . . .
H6 H 0.874560 0.779033 0.528210 0.031 Uiso 1 1 calc R U . . .
C7 C 0.80265(18) 0.67904(19) 0.61861(17) 0.0211(4) Uani 1 1 d . . . . .
C8 C 0.53526(18) 0.37660(19) 0.53038(17) 0.0210(4) Uani 1 1 d . . . . .
N9 N 0.54809(14) 0.37133(15) 0.63261(13) 0.0195(3) Uani 1 1 d . . . . .
C10 C 0.45203(18) 0.26420(19) 0.61850(17) 0.0211(4) Uani 1 1 d . . . . .
N11 N 0.42290(16) 0.21890(17) 0.69502(15) 0.0258(4) Uani 1 1 d . . . . .
C12 C 0.3202(2) 0.1115(2) 0.6608(2) 0.0299(5) Uani 1 1 d . . . . .
H12 H 0.296859 0.076825 0.712617 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2427(2) 0.0448(2) 0.5519(2) 0.0327(5) Uani 1 1 d . . . . .
H13 H 0.169351 -0.031704 0.532528 0.039 Uiso 1 1 calc R U . . .
C14 C 0.2733(2) 0.0900(2) 0.4757(2) 0.0301(5) Uani 1 1 d . . . . .
H14 H 0.223264 0.046745 0.401986 0.036 Uiso 1 1 calc R U . . .
N15 N 0.38014(15) 0.20154(16) 0.50975(15) 0.0237(4) Uani 1 1 d . . . . .
C16 C 0.43382(19) 0.2735(2) 0.45432(17) 0.0243(4) Uani 1 1 d . . . . .
H16 H 0.406094 0.255246 0.379025 0.029 Uiso 1 1 calc R U . . .
C17 C 0.88965(17) 0.75913(19) 0.72685(17) 0.0204(4) Uani 1 1 d . . . . .
N18 N 0.88001(15) 0.71139(15) 0.80738(14) 0.0198(4) Uani 1 1 d . . . . .
C19 C 0.96918(18) 0.80081(19) 0.89588(17) 0.0211(4) Uani 1 1 d . . . . .
N20 N 0.99703(16) 0.79806(17) 0.99583(15) 0.0252(4) Uani 1 1 d . . . . .
C21 C 1.0897(2) 0.9004(2) 1.07128(19) 0.0303(5) Uani 1 1 d . . . . .
H21 H 1.112325 0.900659 1.142062 0.036 Uiso 1 1 calc R U . . .
C22 C 1.1578(2) 1.0102(2) 1.05383(19) 0.0314(5) Uani 1 1 d . . . . .
H22 H 1.222399 1.082004 1.111974 0.038 Uiso 1 1 calc R U . . .
C23 C 1.12963(19) 1.0114(2) 0.95334(19) 0.0290(5) Uani 1 1 d . . . . .
H23 H 1.174420 1.083228 0.938718 0.035 Uiso 1 1 calc R U . . .
N24 N 1.03492(15) 0.90628(16) 0.87395(15) 0.0228(4) Uani 1 1 d . . . . .
C25 C 0.98411(19) 0.87792(19) 0.76534(18) 0.0235(4) Uani 1 1 d . . . . .
H25 H 1.009570 0.930119 0.725829 0.028 Uiso 1 1 calc R U . . .
N26 N 0.76959(15) 0.46620(15) 0.88336(14) 0.0203(4) Uani 1 1 d . . . . .
C27 C 0.74406(18) 0.49402(19) 0.97250(17) 0.0226(4) Uani 1 1 d . . . . .
C28 C 0.7762(2) 0.4612(2) 1.05845(18) 0.0275(5) Uani 1 1 d . . . . .
H28 H 0.756747 0.480151 1.120737 0.033 Uiso 1 1 calc R U . . .
C29 C 0.8370(2) 0.4004(2) 1.05114(19) 0.0295(5) Uani 1 1 d . . . . .
H29 H 0.859637 0.377032 1.108719 0.035 Uiso 1 1 calc R U . . .
C30 C 0.86471(19) 0.37372(19) 0.96000(18) 0.0273(5) Uani 1 1 d . . . . .
H30 H 0.906982 0.332738 0.954323 0.033 Uiso 1 1 calc R U . . .
C31 C 0.82936(18) 0.40819(18) 0.87671(18) 0.0234(4) Uani 1 1 d . . . . .
C32 C 0.68233(18) 0.56063(18) 0.96816(16) 0.0212(4) Uani 1 1 d . . . . .
N33 N 0.65471(15) 0.58288(15) 0.87483(13) 0.0200(4) Uani 1 1 d . . . . .
C34 C 0.60569(18) 0.64891(19) 0.89394(16) 0.0210(4) Uani 1 1 d . . . . .
N35 N 0.56597(16) 0.69419(17) 0.82721(15) 0.0250(4) Uani 1 1 d . . . . .
C36 C 0.5209(2) 0.7577(2) 0.86509(19) 0.0290(5) Uani 1 1 d . . . . .
H36 H 0.491931 0.790538 0.819677 0.035 Uiso 1 1 calc R U . . .
C37 C 0.5129(2) 0.7802(2) 0.9685(2) 0.0313(5) Uani 1 1 d . . . . .
H37 H 0.479968 0.827214 0.991435 0.038 Uiso 1 1 calc R U . . .
C38 C 0.5526(2) 0.7339(2) 1.03446(18) 0.0289(5) Uani 1 1 d . . . . .
H38 H 0.547590 0.746654 1.104314 0.035 Uiso 1 1 calc R U . . .
N39 N 0.60009(15) 0.66813(16) 0.99749(14) 0.0229(4) Uani 1 1 d . . . . .
C40 C 0.64899(18) 0.6111(2) 1.04342(17) 0.0239(4) Uani 1 1 d . . . . .
H40 H 0.657656 0.607657 1.113325 0.029 Uiso 1 1 calc R U . . .
C41 C 0.85244(18) 0.38811(19) 0.77605(18) 0.0235(4) Uani 1 1 d . . . . .
N42 N 0.81273(15) 0.42991(15) 0.70288(14) 0.0220(4) Uani 1 1 d . . . . .
C43 C 0.84338(18) 0.40002(19) 0.61904(18) 0.0231(4) Uani 1 1 d . . . . .
N44 N 0.82055(17) 0.41957(18) 0.52660(16) 0.0279(4) Uani 1 1 d . . . . .
C45 C 0.8567(2) 0.3775(2) 0.45373(19) 0.0302(5) Uani 1 1 d . . . . .
H45 H 0.839674 0.388350 0.387094 0.036 Uiso 1 1 calc R U . . .
C46 C 0.9195(2) 0.3169(2) 0.4678(2) 0.0316(5) Uani 1 1 d . . . . .
H46 H 0.944172 0.289060 0.412413 0.038 Uiso 1 1 calc R U . . .
C47 C 0.9435(2) 0.2997(2) 0.5622(2) 0.0316(5) Uani 1 1 d . . . . .
H47 H 0.986566 0.260866 0.575127 0.038 Uiso 1 1 calc R U . . .
N48 N 0.90359(16) 0.34009(17) 0.63822(15) 0.0258(4) Uani 1 1 d . . . . .
C49 C 0.9090(2) 0.3328(2) 0.73826(18) 0.0268(5) Uani 1 1 d . . . . .
H49 H 0.944581 0.296970 0.773569 0.032 Uiso 1 1 calc R U . . .
B50 B 0.0845(2) 0.1737(2) 0.7105(2) 0.0227(5) Uani 1 1 d . . . . .
F51 F 0.14129(12) 0.30081(11) 0.74443(11) 0.0321(3) Uani 1 1 d . . . . .
F52 F 0.15494(12) 0.14491(12) 0.77400(12) 0.0354(3) Uani 1 1 d . . . . .
F53 F 0.07076(14) 0.12941(14) 0.60353(11) 0.0401(3) Uani 1 1 d . . . . .
F54 F -0.03039(12) 0.12339(13) 0.71887(12) 0.0350(3) Uani 1 1 d . . . . .
B55 B 0.2527(3) 0.8415(3) 0.8234(2) 0.0354(6) Uani 1 1 d . . . . .
F56 F 0.3008(3) 0.8807(2) 0.93330(16) 0.0815(7) Uani 1 1 d . . . . .
F57 F 0.32236(16) 0.80807(19) 0.77922(18) 0.0668(6) Uani 1 1 d . . . . .
F58 F 0.13443(14) 0.74076(16) 0.78494(14) 0.0462(4) Uani 1 1 d . . . . .
F59 F 0.25329(17) 0.93472(18) 0.79389(18) 0.0622(5) Uani 1 1 d . . . . .
O60 O 0.35107(18) 0.0292(2) 0.27662(17) 0.0515(5) Uani 1 1 d . . . . .
C61 C 0.4289(2) 0.0050(2) 0.2815(2) 0.0381(6) Uani 1 1 d . . . . .
C62 C 0.5382(3) 0.0650(3) 0.3834(2) 0.0575(8) Uani 1 1 d . . . . .
H62A H 0.534242 0.123661 0.437886 0.086 Uiso 1 1 calc R U . . .
H62B H 0.613023 0.107720 0.367926 0.086 Uiso 1 1 calc R U . . .
H62C H 0.538075 0.002275 0.410157 0.086 Uiso 1 1 calc R U . . .
C63 C 0.4253(3) -0.0799(3) 0.1868(2) 0.0436(6) Uani 1 1 d . . . . .
H63A H 0.358453 -0.102336 0.123081 0.065 Uiso 1 1 calc R U . . .
H63B H 0.412332 -0.153649 0.200388 0.065 Uiso 1 1 calc R U . . .
H63C H 0.502569 -0.039433 0.174580 0.065 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
N2 Fe1 N9 74.45(6) . . ?
N2 Fe1 N18 75.13(6) . . ?
N2 Fe1 N26 164.72(7) . . ?
N2 Fe1 N33 119.88(6) . . ?
N2 Fe1 N42 91.00(7) . . ?
N18 Fe1 N9 148.92(6) . . ?
N18 Fe1 N42 97.19(6) . . ?
N26 Fe1 N9 108.55(6) . . ?
N26 Fe1 N18 102.48(6) . . ?
N26 Fe1 N33 74.95(7) . . ?
N26 Fe1 N42 74.20(7) . . ?
N33 Fe1 N9 98.68(6) . . ?
N33 Fe1 N18 90.93(6) . . ?
N33 Fe1 N42 149.11(6) . . ?
N42 Fe1 N9 89.59(6) . . ?
C3 N2 Fe1 119.82(13) . . ?
C3 N2 C7 120.20(18) . . ?
C7 N2 Fe1 118.69(13) . . ?
N2 C3 C4 122.24(19) . . ?
N2 C3 C8 112.95(18) . . ?
C4 C3 C8 124.8(2) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.8(2) . . ?
C5 C4 H4 121.1 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.8(2) . . ?
C7 C6 H6 120.6 . . ?
N2 C7 C6 120.7(2) . . ?
N2 C7 C17 113.43(18) . . ?
C6 C7 C17 125.81(19) . . ?
N9 C8 C3 117.91(18) . . ?
C16 C8 C3 130.43(19) . . ?
C16 C8 N9 111.64(18) . . ?
C8 N9 Fe1 112.91(13) . . ?
C10 N9 Fe1 141.42(14) . . ?
C10 N9 C8 105.08(17) . . ?
N9 C10 N11 127.17(19) . . ?
N9 C10 N15 110.16(18) . . ?
N11 C10 N15 122.66(19) . . ?
C12 N11 C10 115.7(2) . . ?
N11 C12 H12 117.9 . . ?
N11 C12 C13 124.1(2) . . ?
C13 C12 H12 117.9 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 121.6 . . ?
C13 C14 N15 116.9(2) . . ?
N15 C14 H14 121.6 . . ?
C14 N15 C10 120.80(19) . . ?
C16 N15 C10 107.88(17) . . ?
C16 N15 C14 131.2(2) . . ?
C8 C16 N15 105.23(18) . . ?
C8 C16 H16 127.4 . . ?
N15 C16 H16 127.4 . . ?
N18 C17 C7 117.74(18) . . ?
C25 C17 C7 130.82(19) . . ?
C25 C17 N18 111.44(19) . . ?
C17 N18 Fe1 114.09(13) . . ?
C19 N18 Fe1 140.06(14) . . ?
C19 N18 C17 105.69(16) . . ?
N18 C19 N20 127.74(19) . . ?
N18 C19 N24 110.27(18) . . ?
N20 C19 N24 121.99(19) . . ?
C21 N20 C19 116.05(19) . . ?
N20 C21 H21 117.9 . . ?
N20 C21 C22 124.2(2) . . ?
C22 C21 H21 117.9 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.1(2) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 121.2 . . ?
C22 C23 N24 117.6(2) . . ?
N24 C23 H23 121.2 . . ?
C23 N24 C19 121.00(18) . . ?
C23 N24 C25 131.76(18) . . ?
C25 N24 C19 107.24(17) . . ?
C17 C25 N24 105.34(18) . . ?
C17 C25 H25 127.3 . . ?
N24 C25 H25 127.3 . . ?
C27 N26 Fe1 119.55(14) . . ?
C31 N26 Fe1 120.20(14) . . ?
C31 N26 C27 120.15(18) . . ?
N26 C27 C28 121.2(2) . . ?
N26 C27 C32 113.24(18) . . ?
C28 C27 C32 125.6(2) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.6(2) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C31 118.6(2) . . ?
C31 C30 H30 120.7 . . ?
N26 C31 C30 121.5(2) . . ?
N26 C31 C41 113.01(18) . . ?
C30 C31 C41 125.5(2) . . ?
N33 C32 C27 117.75(19) . . ?
C40 C32 C27 131.00(19) . . ?
C40 C32 N33 111.21(19) . . ?
C32 N33 Fe1 114.31(13) . . ?
C34 N33 Fe1 139.46(14) . . ?
C34 N33 C32 105.53(17) . . ?
N33 C34 N35 127.40(19) . . ?
N33 C34 N39 110.32(18) . . ?
N35 C34 N39 122.27(19) . . ?
C36 N35 C34 115.99(19) . . ?
N35 C36 H36 117.8 . . ?
N35 C36 C37 124.3(2) . . ?
C37 C36 H36 117.8 . . ?
C36 C37 H37 120.5 . . ?
C38 C37 C36 119.1(2) . . ?
C38 C37 H37 120.5 . . ?
C37 C38 H38 121.1 . . ?
C37 C38 N39 117.8(2) . . ?
N39 C38 H38 121.1 . . ?
C38 N39 C34 120.48(19) . . ?
C38 N39 C40 132.48(19) . . ?
C40 N39 C34 107.04(18) . . ?
C32 C40 N39 105.90(18) . . ?
C32 C40 H40 127.1 . . ?
N39 C40 H40 127.1 . . ?
N42 C41 C31 117.89(19) . . ?
C49 C41 C31 131.2(2) . . ?
C49 C41 N42 110.93(19) . . ?
C41 N42 Fe1 114.64(14) . . ?
C43 N42 Fe1 139.03(14) . . ?
C43 N42 C41 106.32(17) . . ?
N42 C43 N44 127.73(19) . . ?
N42 C43 N48 109.73(18) . . ?
N44 C43 N48 122.5(2) . . ?
C45 N44 C43 116.31(19) . . ?
N44 C45 H45 117.8 . . ?
N44 C45 C46 124.4(2) . . ?
C46 C45 H45 117.8 . . ?
C45 C46 H46 120.7 . . ?
C47 C46 C45 118.5(2) . . ?
C47 C46 H46 120.7 . . ?
C46 C47 H47 121.0 . . ?
C46 C47 N48 118.0(2) . . ?
N48 C47 H47 121.0 . . ?
C47 N48 C43 120.24(19) . . ?
C47 N48 C49 132.19(19) . . ?
C49 N48 C43 107.57(19) . . ?
C41 C49 N48 105.45(18) . . ?
C41 C49 H49 127.3 . . ?
N48 C49 H49 127.3 . . ?
F52 B50 F51 109.40(18) . . ?
F52 B50 F54 110.43(18) . . ?
F53 B50 F51 108.45(18) . . ?
F53 B50 F52 110.98(19) . . ?
F53 B50 F54 108.46(19) . . ?
F54 B50 F51 109.07(19) . . ?
F56 B55 F57 109.0(2) . . ?
F56 B55 F58 110.5(2) . . ?
F56 B55 F59 109.7(3) . . ?
F57 B55 F58 108.6(2) . . ?
F57 B55 F59 109.4(2) . . ?
F59 B55 F58 109.6(2) . . ?
O60 C61 C62 121.2(3) . . ?
O60 C61 C63 122.0(3) . . ?
C63 C61 C62 116.7(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.1499(16) . ?
Fe1 N9 2.2076(17) . ?
Fe1 N18 2.1859(17) . ?
Fe1 N26 2.1538(16) . ?
Fe1 N33 2.1849(18) . ?
Fe1 N42 2.1994(18) . ?
N2 C3 1.330(3) . ?
N2 C7 1.349(3) . ?
C3 C4 1.390(3) . ?
C3 C8 1.467(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(3) . ?
C7 C17 1.455(3) . ?
C8 N9 1.390(3) . ?
C8 C16 1.361(3) . ?
N9 C10 1.330(3) . ?
C10 N11 1.348(3) . ?
C10 N15 1.395(3) . ?
N11 C12 1.320(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.415(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.348(4) . ?
C14 H14 0.9500 . ?
C14 N15 1.375(3) . ?
N15 C16 1.374(3) . ?
C16 H16 0.9500 . ?
C17 N18 1.382(3) . ?
C17 C25 1.363(3) . ?
N18 C19 1.322(3) . ?
C19 N20 1.351(3) . ?
C19 N24 1.399(3) . ?
N20 C21 1.315(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.416(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.351(3) . ?
C23 H23 0.9500 . ?
C23 N24 1.359(3) . ?
N24 C25 1.380(3) . ?
C25 H25 0.9500 . ?
N26 C27 1.345(3) . ?
N26 C31 1.343(3) . ?
C27 C28 1.394(3) . ?
C27 C32 1.464(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(3) . ?
C31 C41 1.458(3) . ?
C32 N33 1.386(3) . ?
C32 C40 1.360(3) . ?
N33 C34 1.327(3) . ?
C34 N35 1.347(3) . ?
C34 N39 1.400(3) . ?
N35 C36 1.319(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.410(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.351(4) . ?
C38 H38 0.9500 . ?
C38 N39 1.365(3) . ?
N39 C40 1.378(3) . ?
C40 H40 0.9500 . ?
C41 N42 1.375(3) . ?
C41 C49 1.369(3) . ?
N42 C43 1.328(3) . ?
C43 N44 1.346(3) . ?
C43 N48 1.395(3) . ?
N44 C45 1.313(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.419(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.357(4) . ?
C47 H47 0.9500 . ?
C47 N48 1.371(3) . ?
N48 C49 1.377(3) . ?
C49 H49 0.9500 . ?
B50 F51 1.399(3) . ?
B50 F52 1.389(3) . ?
B50 F53 1.385(3) . ?
B50 F54 1.390(3) . ?
B55 F56 1.372(4) . ?
B55 F57 1.380(4) . ?
B55 F58 1.387(4) . ?
B55 F59 1.382(3) . ?
O60 C61 1.212(3) . ?
C61 C62 1.515(4) . ?
C61 C63 1.489(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C3 C4 -168.07(16) . . . . ?
Fe1 N2 C3 C8 11.6(2) . . . . ?
Fe1 N2 C7 C6 167.87(15) . . . . ?
Fe1 N2 C7 C17 -10.8(2) . . . . ?
Fe1 N9 C10 N11 11.9(4) . . . . ?
Fe1 N9 C10 N15 -169.03(16) . . . . ?
Fe1 N18 C19 N20 5.1(4) . . . . ?
Fe1 N18 C19 N24 -173.92(15) . . . . ?
Fe1 N26 C27 C28 -177.85(15) . . . . ?
Fe1 N26 C27 C32 1.7(2) . . . . ?
Fe1 N26 C31 C30 177.34(15) . . . . ?
Fe1 N26 C31 C41 -2.1(2) . . . . ?
Fe1 N33 C34 N35 9.8(4) . . . . ?
Fe1 N33 C34 N39 -169.86(15) . . . . ?
Fe1 N42 C43 N44 -2.9(4) . . . . ?
Fe1 N42 C43 N48 178.36(15) . . . . ?
N2 C3 C4 C5 0.9(3) . . . . ?
N2 C3 C8 N9 -0.9(3) . . . . ?
N2 C3 C8 C16 177.2(2) . . . . ?
N2 C7 C17 N18 9.8(3) . . . . ?
N2 C7 C17 C25 -170.8(2) . . . . ?
C3 N2 C7 C6 0.9(3) . . . . ?
C3 N2 C7 C17 -177.76(18) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C3 C8 N9 Fe1 -9.3(2) . . . . ?
C3 C8 N9 C10 177.55(18) . . . . ?
C3 C8 C16 N15 -177.5(2) . . . . ?
C4 C3 C8 N9 178.80(19) . . . . ?
C4 C3 C8 C16 -3.1(4) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C5 C6 C7 N2 -0.3(3) . . . . ?
C5 C6 C7 C17 178.2(2) . . . . ?
C6 C7 C17 N18 -168.73(19) . . . . ?
C6 C7 C17 C25 10.6(4) . . . . ?
C7 N2 C3 C4 -1.2(3) . . . . ?
C7 N2 C3 C8 178.46(17) . . . . ?
C7 C17 N18 Fe1 -4.4(2) . . . . ?
C7 C17 N18 C19 179.18(18) . . . . ?
C7 C17 C25 N24 -180.0(2) . . . . ?
C8 C3 C4 C5 -178.75(19) . . . . ?
C8 N9 C10 N11 -178.4(2) . . . . ?
C8 N9 C10 N15 0.8(2) . . . . ?
N9 C8 C16 N15 0.7(2) . . . . ?
N9 C10 N11 C12 177.9(2) . . . . ?
N9 C10 N15 C14 -177.78(18) . . . . ?
N9 C10 N15 C16 -0.4(2) . . . . ?
C10 N11 C12 C13 0.0(3) . . . . ?
C10 N15 C16 C8 -0.2(2) . . . . ?
N11 C10 N15 C14 1.4(3) . . . . ?
N11 C10 N15 C16 178.78(19) . . . . ?
N11 C12 C13 C14 0.8(4) . . . . ?
C12 C13 C14 N15 -0.5(3) . . . . ?
C13 C14 N15 C10 -0.5(3) . . . . ?
C13 C14 N15 C16 -177.2(2) . . . . ?
C14 N15 C16 C8 176.8(2) . . . . ?
N15 C10 N11 C12 -1.1(3) . . . . ?
C16 C8 N9 Fe1 172.21(14) . . . . ?
C16 C8 N9 C10 -0.9(2) . . . . ?
C17 N18 C19 N20 -179.9(2) . . . . ?
C17 N18 C19 N24 1.0(2) . . . . ?
N18 C17 C25 N24 -0.6(2) . . . . ?
N18 C19 N20 C21 -179.0(2) . . . . ?
N18 C19 N24 C23 178.48(19) . . . . ?
N18 C19 N24 C25 -1.4(2) . . . . ?
C19 N20 C21 C22 1.2(3) . . . . ?
C19 N24 C25 C17 1.2(2) . . . . ?
N20 C19 N24 C23 -0.6(3) . . . . ?
N20 C19 N24 C25 179.49(19) . . . . ?
N20 C21 C22 C23 -1.8(4) . . . . ?
C21 C22 C23 N24 1.1(4) . . . . ?
C22 C23 N24 C19 0.0(3) . . . . ?
C22 C23 N24 C25 179.9(2) . . . . ?
C23 N24 C25 C17 -178.7(2) . . . . ?
N24 C19 N20 C21 0.0(3) . . . . ?
C25 C17 N18 Fe1 176.17(14) . . . . ?
C25 C17 N18 C19 -0.3(2) . . . . ?
N26 C27 C28 C29 0.9(3) . . . . ?
N26 C27 C32 N33 2.0(3) . . . . ?
N26 C27 C32 C40 -175.2(2) . . . . ?
N26 C31 C41 N42 0.4(3) . . . . ?
N26 C31 C41 C49 -179.6(2) . . . . ?
C27 N26 C31 C30 1.0(3) . . . . ?
C27 N26 C31 C41 -178.42(17) . . . . ?
C27 C28 C29 C30 0.1(3) . . . . ?
C27 C32 N33 Fe1 -4.6(2) . . . . ?
C27 C32 N33 C34 -176.92(17) . . . . ?
C27 C32 C40 N39 176.7(2) . . . . ?
C28 C27 C32 N33 -178.43(19) . . . . ?
C28 C27 C32 C40 4.3(4) . . . . ?
C28 C29 C30 C31 -0.6(3) . . . . ?
C29 C30 C31 N26 0.0(3) . . . . ?
C29 C30 C31 C41 179.4(2) . . . . ?
C30 C31 C41 N42 -178.97(19) . . . . ?
C30 C31 C41 C49 1.0(4) . . . . ?
C31 N26 C27 C28 -1.5(3) . . . . ?
C31 N26 C27 C32 178.07(17) . . . . ?
C31 C41 N42 Fe1 1.3(2) . . . . ?
C31 C41 N42 C43 -179.51(18) . . . . ?
C31 C41 C49 N48 179.7(2) . . . . ?
C32 C27 C28 C29 -178.6(2) . . . . ?
C32 N33 C34 N35 178.9(2) . . . . ?
C32 N33 C34 N39 -0.7(2) . . . . ?
N33 C32 C40 N39 -0.7(2) . . . . ?
N33 C34 N35 C36 -179.8(2) . . . . ?
N33 C34 N39 C38 -179.90(18) . . . . ?
N33 C34 N39 C40 0.3(2) . . . . ?
C34 N35 C36 C37 0.2(3) . . . . ?
C34 N39 C40 C32 0.2(2) . . . . ?
N35 C34 N39 C38 0.5(3) . . . . ?
N35 C34 N39 C40 -179.33(19) . . . . ?
N35 C36 C37 C38 -0.5(4) . . . . ?
C36 C37 C38 N39 0.7(3) . . . . ?
C37 C38 N39 C34 -0.7(3) . . . . ?
C37 C38 N39 C40 179.0(2) . . . . ?
C38 N39 C40 C32 -179.5(2) . . . . ?
N39 C34 N35 C36 -0.2(3) . . . . ?
C40 C32 N33 Fe1 173.15(13) . . . . ?
C40 C32 N33 C34 0.9(2) . . . . ?
C41 N42 C43 N44 178.2(2) . . . . ?
C41 N42 C43 N48 -0.5(2) . . . . ?
N42 C41 C49 N48 -0.3(2) . . . . ?
N42 C43 N44 C45 -177.7(2) . . . . ?
N42 C43 N48 C47 179.61(19) . . . . ?
N42 C43 N48 C49 0.3(2) . . . . ?
C43 N44 C45 C46 -1.6(3) . . . . ?
C43 N48 C49 C41 0.0(2) . . . . ?
N44 C43 N48 C47 0.8(3) . . . . ?
N44 C43 N48 C49 -178.5(2) . . . . ?
N44 C45 C46 C47 0.6(4) . . . . ?
C45 C46 C47 N48 1.1(3) . . . . ?
C46 C47 N48 C43 -1.8(3) . . . . ?
C46 C47 N48 C49 177.3(2) . . . . ?
C47 N48 C49 C41 -179.2(2) . . . . ?
N48 C43 N44 C45 0.9(3) . . . . ?
C49 C41 N42 Fe1 -178.67(14) . . . . ?
C49 C41 N42 C43 0.5(2) . . . . ?
