#------------------------------------------------------------------------------
#$Date: 2023-10-03 01:53:09 +0300 (Tue, 03 Oct 2023) $
#$Revision: 286630 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714092.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_7714092
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), 1.5(C2 H3 N)'
_chemical_formula_sum            'C37 H26.5 B2 F8 Fe N15.5'
_chemical_formula_weight         917.71
_chemical_name_systematic
'Bis[2,6-Bis(imidazo[1,2-a]pyrimidin-2-yl)pyridine]iron(II)ditetrafluoroborate sesqui-acetonitrile 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             2022-07-27
_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                101.726(4)
_cell_angle_beta                 102.485(3)
_cell_angle_gamma                118.470(4)
_cell_formula_units_Z            2
_cell_length_a                   13.0255(5)
_cell_length_b                   13.5032(6)
_cell_length_c                   13.7441(6)
_cell_measurement_reflns_used    7283
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.76
_cell_measurement_theta_min      3.53
_cell_volume                     1938.19(19)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15897
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         73.820
_diffrn_reflns_theta_min         3.526
_exptl_absorpt_coefficient_mu    3.931
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             930
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         7308
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0554
_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)+(0.0877P)²+1.0071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1538
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6433
_reflns_number_total             7308
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02747c2.cif
_cod_data_source_block           rk172me
_cod_original_cell_volume        1938.19(16)
_cod_original_formula_sum        'C37 H26.50 B2 F8 Fe N15.50'
_cod_database_code               7714092
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B55A-F56A = B55A-F57A = B55A-F58A = B55A-F59A
 1.38935 with sigma of 0.02
 B55B-F56B = B55B-F57B = B55B-F58B = B55B-F59B
 1.38935 with sigma of 0.02
 F56A-F57A = F56A-F58A = F56A-F59A = F57A-F58A = F57A-F59A = F58A-F59A
 2.268809 with sigma of 0.02
 F56B-F57B = F56B-F58B = F56B-F59B = F57B-F58B = F57B-F59B = F58B-F59B
 2.268809 with sigma of 0.02
 C63-C64
 1.48 with sigma of 0.02
 C64-N65
 1.15 with sigma of 0.02
 C63-N65
 2.63 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: B55A(0.57) F56A(0.57) F57A(0.57) F58A(0.57) F59A(0.57) B55B(0.43)
 F56B(0.43) F57B(0.43) F58B(0.43) F59B(0.43) C63(0.5) H63A(0.5) H63B(0.5)
 H63C(0.5) C64(0.5) N65(0.5)
4.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)
4.b Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), 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 0.51706(4) 0.72136(4) 0.74878(3) 0.02359(13) Uani 1 1 d . . . . .
N2 N 0.5691(2) 0.7097(2) 0.61086(18) 0.0263(5) Uani 1 1 d . . . . .
C3 C 0.4832(3) 0.6224(3) 0.5172(2) 0.0290(6) Uani 1 1 d . . . . .
C4 C 0.5038(3) 0.6233(3) 0.4224(2) 0.0372(7) Uani 1 1 d . . . . .
H4 H 0.442745 0.560474 0.356623 0.045 Uiso 1 1 calc R U . . .
C5 C 0.6147(3) 0.7171(3) 0.4256(2) 0.0380(7) Uani 1 1 d . . . . .
H5 H 0.630799 0.719054 0.361583 0.046 Uiso 1 1 calc R U . . .
C6 C 0.7032(3) 0.8091(3) 0.5223(3) 0.0347(7) Uani 1 1 d . . . . .
H6 H 0.779475 0.875006 0.525569 0.042 Uiso 1 1 calc R U . . .
C7 C 0.6760(3) 0.8011(3) 0.6138(2) 0.0281(6) Uani 1 1 d . . . . .
C8 C 0.3705(3) 0.5313(3) 0.5276(2) 0.0286(6) Uani 1 1 d . . . . .
N9 N 0.3640(2) 0.5458(2) 0.62826(18) 0.0272(5) Uani 1 1 d . . . . .
C10 C 0.2564(3) 0.4490(3) 0.6159(2) 0.0291(6) Uani 1 1 d . . . . .
N11 N 0.2095(2) 0.4221(2) 0.6920(2) 0.0350(6) Uani 1 1 d . . . . .
C12 C 0.1020(3) 0.3174(3) 0.6598(3) 0.0385(7) Uani 1 1 d . . . . .
H12 H 0.066569 0.295245 0.711430 0.046 Uiso 1 1 calc R U . . .
C13 C 0.0369(3) 0.2364(3) 0.5529(3) 0.0422(8) Uani 1 1 d . . . . .
H13 H -0.039511 0.161666 0.534630 0.051 Uiso 1 1 calc R U . . .
C14 C 0.0830(3) 0.2651(3) 0.4769(3) 0.0398(7) Uani 1 1 d . . . . .
H14 H 0.040747 0.211947 0.404599 0.048 Uiso 1 1 calc R U . . .
N15 N 0.1933(2) 0.3741(2) 0.5084(2) 0.0333(6) Uani 1 1 d . . . . .
C16 C 0.2668(3) 0.4277(3) 0.4531(2) 0.0347(7) Uani 1 1 d . . . . .
H16 H 0.248918 0.398515 0.378674 0.042 Uiso 1 1 calc R U . . .
C17 C 0.7574(3) 0.8903(3) 0.7217(2) 0.0271(6) Uani 1 1 d . . . . .
N18 N 0.7083(2) 0.8774(2) 0.80121(18) 0.0264(5) Uani 1 1 d . . . . .
C19 C 0.7995(3) 0.9658(2) 0.8900(2) 0.0267(6) Uani 1 1 d . . . . .
N20 N 0.7969(2) 0.9898(2) 0.9888(2) 0.0307(5) Uani 1 1 d . . . . .
C21 C 0.9025(3) 1.0811(3) 1.0649(3) 0.0355(7) Uani 1 1 d . . . . .
H21 H 0.903383 1.100708 1.135659 0.043 Uiso 1 1 calc R U . . .
C22 C 1.0141(3) 1.1515(3) 1.0479(3) 0.0373(7) Uani 1 1 d . . . . .
H22 H 1.087606 1.215406 1.106146 0.045 Uiso 1 1 calc R U . . .
C23 C 1.0157(3) 1.1274(3) 0.9486(3) 0.0357(7) Uani 1 1 d . . . . .
H23 H 1.089391 1.173659 0.934761 0.043 Uiso 1 1 calc R U . . .
N24 N 0.9072(2) 1.0338(2) 0.8682(2) 0.0292(5) Uani 1 1 d . . . . .
C25 C 0.8783(3) 0.9853(3) 0.7608(2) 0.0313(6) Uani 1 1 d . . . . .
H25 H 0.931767 1.012417 0.721875 0.038 Uiso 1 1 calc R U . . .
N26 N 0.4590(2) 0.7723(2) 0.87510(18) 0.0252(5) Uani 1 1 d . . . . .
C27 C 0.4849(3) 0.7482(2) 0.9643(2) 0.0272(6) Uani 1 1 d . . . . .
C28 C 0.4517(3) 0.7827(3) 1.0486(2) 0.0327(6) Uani 1 1 d . . . . .
H28 H 0.469659 0.764501 1.110968 0.039 Uiso 1 1 calc R U . . .
C29 C 0.3920(3) 0.8442(3) 1.0400(3) 0.0364(7) Uani 1 1 d . . . . .
H29 H 0.368644 0.868683 1.096670 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3666(3) 0.8698(3) 0.9485(2) 0.0328(6) Uani 1 1 d . . . . .
H30 H 0.325640 0.911722 0.941371 0.039 Uiso 1 1 calc R U . . .
C31 C 0.4023(3) 0.8327(2) 0.8670(2) 0.0271(6) Uani 1 1 d . . . . .
C32 C 0.5514(3) 0.6865(2) 0.9619(2) 0.0269(6) Uani 1 1 d . . . . .
N33 N 0.5752(2) 0.6565(2) 0.87068(17) 0.0255(5) Uani 1 1 d . . . . .
C34 C 0.6411(3) 0.6081(2) 0.8911(2) 0.0267(6) Uani 1 1 d . . . . .
N35 N 0.6869(2) 0.5665(2) 0.8264(2) 0.0318(5) Uani 1 1 d . . . . .
C36 C 0.7505(3) 0.5222(3) 0.8658(3) 0.0356(7) Uani 1 1 d . . . . .
H36 H 0.782514 0.490725 0.821275 0.043 Uiso 1 1 calc R U . . .
C37 C 0.7738(3) 0.5188(3) 0.9698(3) 0.0384(7) Uani 1 1 d . . . . .
H37 H 0.821452 0.487204 0.994253 0.046 Uiso 1 1 calc R U . . .
C38 C 0.7277(3) 0.5609(3) 1.0341(2) 0.0354(7) Uani 1 1 d . . . . .
H38 H 0.741404 0.559295 1.104398 0.042 Uiso 1 1 calc R U . . .
N39 N 0.6602(2) 0.6063(2) 0.99446(18) 0.0287(5) Uani 1 1 d . . . . .
C40 C 0.6023(3) 0.6558(3) 1.0385(2) 0.0304(6) Uani 1 1 d . . . . .
H40 H 0.598678 0.666306 1.107903 0.037 Uiso 1 1 calc R U . . .
C41 C 0.3842(3) 0.8546(3) 0.7668(2) 0.0283(6) Uani 1 1 d . . . . .
N42 N 0.4245(2) 0.8109(2) 0.69417(19) 0.0287(5) Uani 1 1 d . . . . .
C43 C 0.3970(3) 0.8408(3) 0.6112(2) 0.0334(6) Uani 1 1 d . . . . .
N44 N 0.4138(3) 0.8131(3) 0.5185(2) 0.0418(7) Uani 1 1 d . . . . .
C45 C 0.3737(4) 0.8492(4) 0.4460(3) 0.0514(9) Uani 1 1 d . . . . .
H45 H 0.382315 0.828772 0.379239 0.062 Uiso 1 1 calc R U . . .
C46 C 0.3180(4) 0.9171(4) 0.4606(3) 0.0525(10) Uani 1 1 d . . . . .
H46 H 0.291953 0.941991 0.405534 0.063 Uiso 1 1 calc R U . . .
C47 C 0.3031(4) 0.9454(3) 0.5542(3) 0.0441(8) Uani 1 1 d . . . . .
H47 H 0.267877 0.991941 0.567355 0.053 Uiso 1 1 calc R U . . .
N48 N 0.3405(3) 0.9050(3) 0.6299(2) 0.0357(6) Uani 1 1 d . . . . .
C49 C 0.3332(3) 0.9134(3) 0.7293(2) 0.0340(6) Uani 1 1 d . . . . .
H49 H 0.299651 0.952046 0.764464 0.041 Uiso 1 1 calc R U . . .
B50 B 0.8203(3) 0.9108(3) 0.2883(2) 0.0246(6) Uani 1 1 d . . . . .
F51 F 0.84568(18) 0.83307(18) 0.22919(16) 0.0422(4) Uani 1 1 d . . . . .
F52 F 0.87095(19) 0.9343(2) 0.39601(15) 0.0468(5) Uani 1 1 d . . . . .
F53 F 0.68965(17) 0.85394(17) 0.25750(14) 0.0382(4) Uani 1 1 d . . . . .
F54 F 0.87087(19) 1.01778(17) 0.27035(17) 0.0447(5) Uani 1 1 d . . . . .
B55A B 0.1485(7) 0.7410(7) 0.1547(7) 0.040(2) Uiso 0.57 1 d D . P A 1
F56A F 0.1868(4) 0.6685(4) 0.1867(4) 0.0650(11) Uiso 0.57 1 d D . P A 1
F57A F 0.1133(4) 0.7107(4) 0.0477(4) 0.0637(11) Uiso 0.57 1 d D . P A 1
F58A F 0.2453(5) 0.8592(4) 0.2017(4) 0.0438(15) Uiso 0.57 1 d D . P A 1
F59A F 0.0585(5) 0.7369(5) 0.1947(5) 0.0599(18) Uiso 0.57 1 d D . P A 1
B55B B 0.1536(9) 0.7342(9) 0.1773(9) 0.036(3) Uiso 0.43 1 d D . P B 2
F56B F 0.1727(6) 0.6724(6) 0.2398(6) 0.0716(17) Uiso 0.43 1 d D . P B 2
F57B F 0.1288(7) 0.6686(6) 0.0700(5) 0.0777(18) Uiso 0.43 1 d D . P B 2
F58B F 0.2602(6) 0.8521(6) 0.2166(6) 0.046(2) Uiso 0.43 1 d D . P B 2
F59B F 0.0368(6) 0.7207(6) 0.1678(5) 0.0412(16) Uiso 0.43 1 d D . P B 2
C60 C 0.0870(4) 0.5701(4) 0.8181(4) 0.0570(10) Uani 1 1 d . . . . .
H60A H 0.120666 0.609481 0.895854 0.086 Uiso 1 1 calc R U . . .
H60B H 0.154514 0.576137 0.793888 0.086 Uiso 1 1 calc R U . . .
H60C H 0.021449 0.484985 0.798110 0.086 Uiso 1 1 calc R U . . .
C61 C 0.0348(4) 0.6284(3) 0.7691(3) 0.0488(9) Uani 1 1 d . . . . .
N62 N -0.0067(5) 0.6741(4) 0.7337(3) 0.0920(18) Uani 1 1 d . . . . .
C63 C 0.8888(8) 0.3999(8) 0.5016(8) 0.055(2) Uiso 0.5 1 d D . P C -1
H63A H 0.821545 0.412669 0.475288 0.083 Uiso 0.5 1 calc R U P C -1
H63B H 0.889329 0.386393 0.569123 0.083 Uiso 0.5 1 calc R U P C -1
H63C H 0.874553 0.329219 0.449015 0.083 Uiso 0.5 1 calc R U P C -1
C64 C 1.0071(10) 0.5041(10) 0.5184(8) 0.057(2) Uiso 0.5 1 d D . P C -1
N65 N 1.1036(8) 0.5904(8) 0.5359(8) 0.070(2) Uiso 0.5 1 d D . P C -1
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'
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 74.78(9) . . ?
N2 Fe1 N18 74.57(9) . . ?
N2 Fe1 N26 163.52(9) . . ?
N2 Fe1 N33 120.61(9) . . ?
N2 Fe1 N42 90.12(9) . . ?
N9 Fe1 N33 98.12(9) . . ?
N9 Fe1 N42 91.67(9) . . ?
N18 Fe1 N9 148.43(9) . . ?
N18 Fe1 N33 90.99(9) . . ?
N18 Fe1 N42 95.79(9) . . ?
N26 Fe1 N9 110.48(9) . . ?
N26 Fe1 N18 101.07(9) . . ?
N26 Fe1 N33 74.86(9) . . ?
N26 Fe1 N42 74.35(9) . . ?
N33 Fe1 N42 149.19(9) . . ?
C3 N2 Fe1 119.0(2) . . ?
C7 N2 Fe1 119.70(18) . . ?
C7 N2 C3 119.9(2) . . ?
N2 C3 C4 121.4(3) . . ?
N2 C3 C8 113.0(2) . . ?
C4 C3 C8 125.6(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.7(3) . . ?
C7 C6 H6 121.2 . . ?
N2 C7 C6 122.1(3) . . ?
N2 C7 C17 112.9(2) . . ?
C6 C7 C17 125.0(3) . . ?
N9 C8 C3 118.1(2) . . ?
C16 C8 C3 130.4(3) . . ?
C16 C8 N9 111.4(3) . . ?
C8 N9 Fe1 113.25(19) . . ?
C10 N9 Fe1 140.68(19) . . ?
C10 N9 C8 105.7(2) . . ?
N9 C10 N11 127.5(3) . . ?
N9 C10 N15 109.9(3) . . ?
N11 C10 N15 122.6(3) . . ?
C12 N11 C10 115.9(3) . . ?
N11 C12 H12 118.2 . . ?
N11 C12 C13 123.7(3) . . ?
C13 C12 H12 118.2 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 121.4 . . ?
C13 C14 N15 117.1(3) . . ?
N15 C14 H14 121.4 . . ?
C14 N15 C10 120.5(3) . . ?
C14 N15 C16 131.8(3) . . ?
C16 N15 C10 107.6(2) . . ?
C8 C16 N15 105.4(3) . . ?
C8 C16 H16 127.3 . . ?
N15 C16 H16 127.3 . . ?
N18 C17 C7 117.3(2) . . ?
C25 C17 C7 131.2(3) . . ?
C25 C17 N18 111.4(3) . . ?
C17 N18 Fe1 114.58(18) . . ?
C19 N18 Fe1 139.65(19) . . ?
C19 N18 C17 105.7(2) . . ?
N18 C19 N20 127.8(3) . . ?
N18 C19 N24 109.9(2) . . ?
N20 C19 N24 122.4(3) . . ?
C21 N20 C19 115.9(3) . . ?
N20 C21 H21 117.9 . . ?
N20 C21 C22 124.1(3) . . ?
C22 C21 H21 117.9 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 121.3 . . ?
C22 C23 N24 117.5(3) . . ?
N24 C23 H23 121.3 . . ?
C23 N24 C19 120.6(3) . . ?
C23 N24 C25 132.0(3) . . ?
C25 N24 C19 107.4(2) . . ?
C17 C25 N24 105.6(2) . . ?
C17 C25 H25 127.2 . . ?
N24 C25 H25 127.2 . . ?
C27 N26 Fe1 119.79(19) . . ?
C31 N26 Fe1 120.09(18) . . ?
C31 N26 C27 120.0(2) . . ?
N26 C27 C28 121.3(3) . . ?
N26 C27 C32 113.1(2) . . ?
C28 C27 C32 125.6(3) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.7(3) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C31 118.6(3) . . ?
C31 C30 H30 120.7 . . ?
N26 C31 C30 121.5(3) . . ?
N26 C31 C41 113.3(2) . . ?
C30 C31 C41 125.2(3) . . ?
N33 C32 C27 118.3(2) . . ?
C40 C32 C27 130.9(3) . . ?
C40 C32 N33 110.7(3) . . ?
C32 N33 Fe1 113.87(18) . . ?
C34 N33 Fe1 139.29(19) . . ?
C34 N33 C32 106.2(2) . . ?
N33 C34 N35 127.7(3) . . ?
N33 C34 N39 109.8(2) . . ?
N35 C34 N39 122.5(3) . . ?
C36 N35 C34 116.1(3) . . ?
N35 C36 H36 118.0 . . ?
N35 C36 C37 124.0(3) . . ?
C37 C36 H36 118.0 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.4(3) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 121.2 . . ?
C37 C38 N39 117.6(3) . . ?
N39 C38 H38 121.2 . . ?
C38 N39 C34 120.4(3) . . ?
C38 N39 C40 132.0(3) . . ?
C40 N39 C34 107.5(2) . . ?
C32 C40 N39 105.7(2) . . ?
C32 C40 H40 127.2 . . ?
N39 C40 H40 127.2 . . ?
N42 C41 C31 117.8(3) . . ?
C49 C41 C31 131.2(3) . . ?
C49 C41 N42 111.0(3) . . ?
C41 N42 Fe1 114.47(18) . . ?
C43 N42 Fe1 139.3(2) . . ?
C43 N42 C41 106.2(2) . . ?
N42 C43 N44 127.8(3) . . ?
N42 C43 N48 109.9(3) . . ?
N44 C43 N48 122.2(3) . . ?
C45 N44 C43 116.2(3) . . ?
N44 C45 H45 117.8 . . ?
N44 C45 C46 124.4(3) . . ?
C46 C45 H45 117.8 . . ?
C45 C46 H46 120.7 . . ?
C47 C46 C45 118.7(3) . . ?
C47 C46 H46 120.7 . . ?
C46 C47 H47 121.0 . . ?
C46 C47 N48 117.9(3) . . ?
N48 C47 H47 121.0 . . ?
C47 N48 C43 120.4(3) . . ?
C47 N48 C49 132.2(3) . . ?
C49 N48 C43 107.4(3) . . ?
C41 C49 N48 105.5(3) . . ?
C41 C49 H49 127.3 . . ?
N48 C49 H49 127.3 . . ?
F51 B50 F53 108.6(2) . . ?
F52 B50 F51 109.9(2) . . ?
F52 B50 F53 108.9(2) . . ?
F54 B50 F51 110.5(2) . . ?
F54 B50 F52 109.0(3) . . ?
F54 B50 F53 109.9(2) . . ?
F57A B55A F56A 110.1(6) . . ?
F57A B55A F58A 108.7(7) . . ?
F57A B55A F59A 114.6(7) . . ?
F58A B55A F56A 109.8(7) . . ?
F58A B55A F59A 103.5(6) . . ?
F59A B55A F56A 109.9(7) . . ?
F56B B55B F57B 107.3(8) . . ?
F56B B55B F58B 109.0(8) . . ?
F56B B55B F59B 108.7(8) . . ?
F58B B55B F57B 112.4(8) . . ?
F58B B55B F59B 117.5(8) . . ?
F59B B55B F57B 101.3(7) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
N62 C61 C60 177.8(5) . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
N65 C64 C63 177.5(11) . . ?
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 2.148(2) . ?
Fe1 N9 2.193(2) . ?
Fe1 N18 2.183(2) . ?
Fe1 N26 2.154(2) . ?
Fe1 N33 2.197(2) . ?
Fe1 N42 2.201(2) . ?
N2 C3 1.342(4) . ?
N2 C7 1.335(4) . ?
C3 C4 1.387(4) . ?
C3 C8 1.460(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(4) . ?
C7 C17 1.466(4) . ?
C8 N9 1.384(4) . ?
C8 C16 1.359(4) . ?
N9 C10 1.327(4) . ?
C10 N11 1.348(4) . ?
C10 N15 1.399(4) . ?
N11 C12 1.322(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.413(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.348(5) . ?
C14 H14 0.9500 . ?
C14 N15 1.370(4) . ?
N15 C16 1.377(4) . ?
C16 H16 0.9500 . ?
C17 N18 1.381(4) . ?
C17 C25 1.357(4) . ?
N18 C19 1.324(4) . ?
C19 N20 1.343(4) . ?
C19 N24 1.402(4) . ?
N20 C21 1.320(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.412(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.344(5) . ?
C23 H23 0.9500 . ?
C23 N24 1.368(4) . ?
N24 C25 1.371(4) . ?
C25 H25 0.9500 . ?
N26 C27 1.345(4) . ?
N26 C31 1.341(4) . ?
C27 C28 1.392(4) . ?
C27 C32 1.461(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(4) . ?
C31 C41 1.459(4) . ?
C32 N33 1.383(4) . ?
C32 C40 1.364(4) . ?
N33 C34 1.323(4) . ?
C34 N35 1.344(4) . ?
C34 N39 1.395(4) . ?
N35 C36 1.322(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.411(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.347(5) . ?
C38 H38 0.9500 . ?
C38 N39 1.374(4) . ?
N39 C40 1.376(4) . ?
C40 H40 0.9500 . ?
C41 N42 1.379(4) . ?
C41 C49 1.364(4) . ?
N42 C43 1.320(4) . ?
C43 N44 1.347(4) . ?
C43 N48 1.399(4) . ?
N44 C45 1.311(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.424(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.348(5) . ?
C47 H47 0.9500 . ?
C47 N48 1.372(4) . ?
N48 C49 1.376(4) . ?
C49 H49 0.9500 . ?
B50 F51 1.404(4) . ?
B50 F52 1.383(4) . ?
B50 F53 1.405(4) . ?
B50 F54 1.375(4) . ?
B55A F56A 1.395(9) . ?
B55A F57A 1.351(10) . ?
B55A F58A 1.366(9) . ?
B55A F59A 1.382(9) . ?
B55B F56B 1.376(12) . ?
B55B F57B 1.434(11) . ?
B55B F58B 1.405(10) . ?
B55B F59B 1.416(10) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C61 1.436(6) . ?
C61 N62 1.111(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C64 1.434(12) . ?
C64 N65 1.164(11) . ?
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 168.2(2) . . . . ?
Fe1 N2 C3 C8 -11.6(3) . . . . ?
Fe1 N2 C7 C6 -167.5(2) . . . . ?
Fe1 N2 C7 C17 11.4(3) . . . . ?
Fe1 N9 C10 N11 -9.3(5) . . . . ?
Fe1 N9 C10 N15 170.5(2) . . . . ?
Fe1 N18 C19 N20 -3.0(5) . . . . ?
Fe1 N18 C19 N24 175.2(2) . . . . ?
Fe1 N26 C27 C28 178.2(2) . . . . ?
Fe1 N26 C27 C32 -0.6(3) . . . . ?
Fe1 N26 C31 C30 -178.3(2) . . . . ?
Fe1 N26 C31 C41 1.4(3) . . . . ?
Fe1 N33 C34 N35 -9.4(5) . . . . ?
Fe1 N33 C34 N39 169.9(2) . . . . ?
Fe1 N42 C43 N44 5.7(6) . . . . ?
Fe1 N42 C43 N48 -176.7(2) . . . . ?
N2 C3 C4 C5 -0.9(5) . . . . ?
N2 C3 C8 N9 1.4(4) . . . . ?
N2 C3 C8 C16 -176.5(3) . . . . ?
N2 C7 C17 N18 -8.0(4) . . . . ?
N2 C7 C17 C25 169.6(3) . . . . ?
C3 N2 C7 C6 -0.9(4) . . . . ?
C3 N2 C7 C17 178.1(2) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C3 C8 N9 Fe1 8.8(3) . . . . ?
C3 C8 N9 C10 -177.1(2) . . . . ?
C3 C8 C16 N15 177.1(3) . . . . ?
C4 C3 C8 N9 -178.4(3) . . . . ?
C4 C3 C8 C16 3.7(5) . . . . ?
C4 C5 C6 C7 1.0(5) . . . . ?
C5 C6 C7 N2 -0.4(4) . . . . ?
C5 C6 C7 C17 -179.2(3) . . . . ?
C6 C7 C17 N18 170.9(3) . . . . ?
C6 C7 C17 C25 -11.5(5) . . . . ?
C7 N2 C3 C4 1.5(4) . . . . ?
C7 N2 C3 C8 -178.3(2) . . . . ?
C7 C17 N18 Fe1 1.2(3) . . . . ?
C7 C17 N18 C19 178.6(2) . . . . ?
C7 C17 C25 N24 -177.5(3) . . . . ?
C8 C3 C4 C5 178.9(3) . . . . ?
C8 N9 C10 N11 179.2(3) . . . . ?
C8 N9 C10 N15 -1.0(3) . . . . ?
N9 C8 C16 N15 -0.9(3) . . . . ?
N9 C10 N11 C12 -177.5(3) . . . . ?
N9 C10 N15 C14 176.3(3) . . . . ?
N9 C10 N15 C16 0.4(3) . . . . ?
C10 N11 C12 C13 -0.4(5) . . . . ?
C10 N15 C16 C8 0.3(3) . . . . ?
N11 C10 N15 C14 -3.9(4) . . . . ?
N11 C10 N15 C16 -179.8(3) . . . . ?
N11 C12 C13 C14 -1.0(5) . . . . ?
C12 C13 C14 N15 -0.1(5) . . . . ?
C13 C14 N15 C10 2.3(5) . . . . ?
C13 C14 N15 C16 177.0(3) . . . . ?
C14 N15 C16 C8 -174.9(3) . . . . ?
N15 C10 N11 C12 2.8(4) . . . . ?
C16 C8 N9 Fe1 -173.0(2) . . . . ?
C16 C8 N9 C10 1.2(3) . . . . ?
C17 N18 C19 N20 -179.3(3) . . . . ?
C17 N18 C19 N24 -1.0(3) . . . . ?
N18 C17 C25 N24 0.3(3) . . . . ?
N18 C19 N20 C21 177.5(3) . . . . ?
N18 C19 N24 C23 -177.4(3) . . . . ?
N18 C19 N24 C25 1.2(3) . . . . ?
C19 N20 C21 C22 -0.4(5) . . . . ?
C19 N24 C25 C17 -0.9(3) . . . . ?
N20 C19 N24 C23 1.0(4) . . . . ?
N20 C19 N24 C25 179.6(3) . . . . ?
N20 C21 C22 C23 0.9(5) . . . . ?
C21 C22 C23 N24 -0.4(5) . . . . ?
C22 C23 N24 C19 -0.5(4) . . . . ?
C22 C23 N24 C25 -178.7(3) . . . . ?
C23 N24 C25 C17 177.5(3) . . . . ?
N24 C19 N20 C21 -0.5(4) . . . . ?
C25 C17 N18 Fe1 -176.87(19) . . . . ?
C25 C17 N18 C19 0.5(3) . . . . ?
N26 C27 C28 C29 -0.7(4) . . . . ?
N26 C27 C32 N33 -2.4(4) . . . . ?
N26 C27 C32 C40 174.1(3) . . . . ?
N26 C31 C41 N42 0.8(4) . . . . ?
N26 C31 C41 C49 -178.8(3) . . . . ?
C27 N26 C31 C30 -1.4(4) . . . . ?
C27 N26 C31 C41 178.3(2) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C27 C32 N33 Fe1 4.1(3) . . . . ?
C27 C32 N33 C34 176.8(2) . . . . ?
C27 C32 C40 N39 -176.2(3) . . . . ?
C28 C27 C32 N33 178.8(3) . . . . ?
C28 C27 C32 C40 -4.7(5) . . . . ?
C28 C29 C30 C31 -0.1(4) . . . . ?
C29 C30 C31 N26 0.7(4) . . . . ?
C29 C30 C31 C41 -178.9(3) . . . . ?
C30 C31 C41 N42 -179.6(3) . . . . ?
C30 C31 C41 C49 0.8(5) . . . . ?
C31 N26 C27 C28 1.3(4) . . . . ?
C31 N26 C27 C32 -177.5(2) . . . . ?
C31 C41 N42 Fe1 -2.5(3) . . . . ?
C31 C41 N42 C43 179.4(3) . . . . ?
C31 C41 C49 N48 -179.7(3) . . . . ?
C32 C27 C28 C29 178.0(3) . . . . ?
C32 N33 C34 N35 -179.2(3) . . . . ?
C32 N33 C34 N39 0.1(3) . . . . ?
N33 C32 C40 N39 0.5(3) . . . . ?
N33 C34 N35 C36 179.9(3) . . . . ?
N33 C34 N39 C38 -179.4(2) . . . . ?
N33 C34 N39 C40 0.2(3) . . . . ?
C34 N35 C36 C37 -1.2(5) . . . . ?
C34 N39 C40 C32 -0.4(3) . . . . ?
N35 C34 N39 C38 0.0(4) . . . . ?
N35 C34 N39 C40 179.6(3) . . . . ?
N35 C36 C37 C38 1.1(5) . . . . ?
C36 C37 C38 N39 -0.4(5) . . . . ?
C37 C38 N39 C34 -0.1(4) . . . . ?
C37 C38 N39 C40 -179.5(3) . . . . ?
C38 N39 C40 C32 179.1(3) . . . . ?
N39 C34 N35 C36 0.7(4) . . . . ?
C40 C32 N33 Fe1 -173.09(19) . . . . ?
C40 C32 N33 C34 -0.3(3) . . . . ?
C41 N42 C43 N44 -177.0(3) . . . . ?
C41 N42 C43 N48 0.7(3) . . . . ?
N42 C41 C49 N48 0.7(4) . . . . ?
N42 C43 N44 C45 177.2(4) . . . . ?
N42 C43 N48 C47 -179.8(3) . . . . ?
N42 C43 N48 C49 -0.3(4) . . . . ?
C43 N44 C45 C46 1.7(7) . . . . ?
C43 N48 C49 C41 -0.2(4) . . . . ?
N44 C43 N48 C47 -2.0(5) . . . . ?
N44 C43 N48 C49 177.5(3) . . . . ?
N44 C45 C46 C47 -1.0(7) . . . . ?
C45 C46 C47 N48 -1.2(6) . . . . ?
C46 C47 N48 C43 2.6(6) . . . . ?
C46 C47 N48 C49 -176.7(4) . . . . ?
C47 N48 C49 C41 179.2(4) . . . . ?
N48 C43 N44 C45 -0.2(5) . . . . ?
C49 C41 N42 Fe1 177.2(2) . . . . ?
C49 C41 N42 C43 -0.9(3) . . . . ?
