#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:13:55 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/84/7128418.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_7128418
loop_
_publ_author_name
'Berdiell, Izar Capel'
'Kulmaczewski, Rafal'
'Shahid, Namrah'
'Cespedes, Oscar'
'Halcrow, Malcolm A.'
_publ_section_title
;
 The number and shape of lattice solvent molecules controls spin-crossover
 in an isomorphous series of crystalline solvate salts.
;
_journal_issue                   53
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6566
_journal_page_last               6569
_journal_paper_doi               10.1039/d1cc02624k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C26 H24 Fe N12 O2, 2(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C30 H30 B2 F8 Fe N14 O2'
_chemical_formula_weight         848.15
_chemical_name_systematic
; 
Bis-[N-(2,6-di{pyrazol-1-yl}pyrid-4-yl)acetamide]iron(II)
ditetrafluoroborate di-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             2020-07-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_cell_angle_alpha                96.071(3)
_cell_angle_beta                 102.311(2)
_cell_angle_gamma                101.565(2)
_cell_formula_units_Z            2
_cell_length_a                   8.05780(18)
_cell_length_b                   12.7729(4)
_cell_length_c                   18.7921(6)
_cell_measurement_reflns_used    8276
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.67
_cell_measurement_theta_min      4.61
_cell_volume                     1828.85(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.936
_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  0.0239
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13810
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         73.854
_diffrn_reflns_theta_min         3.575
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.135
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.889
_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            yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       lath
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6908
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0422
_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)+(0.0595P)²+1.3319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6579
_reflns_number_total             6908
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02624k2.cif
_cod_data_source_block           ic80-mcn
_cod_depositor_comments
'Adding full bibliography for 7128414--7128431.cif.'
_cod_original_cell_volume        1828.85(9)
_cod_database_code               7128418
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N18-H18 = N38-H38
 0.95 with sigma of 0.02
 B42A-F43A = B42A-F44A = B42A-F45A = B42A-F46A
 1.38081 with sigma of 0.02
 B42B-F43B = B42B-F44B = B42B-F45B = B42B-F46B
 1.38081 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.254863 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.254863 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: B42A(0.77) F43A(0.77) F44A(0.77) F45A(0.77) F46A(0.77) B42B(0.23)
 F43B(0.23) F44B(0.23) F45B(0.23) F46B(0.23)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 N18(H18), C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36),
  C37(H37), N38(H38)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C41(H41A,H41B,H41C), C52(H52A,H52B,H52C), C55(H55A,H55B,
 H55C)
;
_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 0.74151(4) 0.67581(2) 0.27196(2) 0.01630(10) Uani 1 1 d . . . . .
N2 N 0.7756(2) 0.83554(13) 0.32612(9) 0.0154(3) Uani 1 1 d . . . . .
C3 C 0.7601(3) 0.85514(16) 0.39524(11) 0.0160(4) Uani 1 1 d . . . . .
C4 C 0.7828(3) 0.95652(17) 0.43365(11) 0.0187(4) Uani 1 1 d . . . . .
H4 H 0.772151 0.966677 0.483147 0.022 Uiso 1 1 calc R U . . .
C5 C 0.8227(3) 1.04469(17) 0.39651(11) 0.0191(4) Uani 1 1 d . . . . .
C6 C 0.8402(3) 1.02699(17) 0.32420(11) 0.0192(4) Uani 1 1 d . . . . .
H6 H 0.867684 1.085241 0.298019 0.023 Uiso 1 1 calc R U . . .
C7 C 0.8157(3) 0.92086(17) 0.29255(11) 0.0161(4) Uani 1 1 d . . . . .
N8 N 0.7154(2) 0.76013(14) 0.42552(9) 0.0167(3) Uani 1 1 d . . . . .
N9 N 0.6994(2) 0.66271(14) 0.38368(9) 0.0179(3) Uani 1 1 d . . . . .
C10 C 0.6578(3) 0.58916(17) 0.42557(12) 0.0210(4) Uani 1 1 d . . . . .
H10 H 0.638931 0.513337 0.411116 0.025 Uiso 1 1 calc R U . . .
C11 C 0.6455(3) 0.63832(18) 0.49433(12) 0.0247(5) Uani 1 1 d . . . . .
H11 H 0.617556 0.603364 0.533845 0.030 Uiso 1 1 calc R U . . .
C12 C 0.6821(3) 0.74684(18) 0.49219(12) 0.0225(4) Uani 1 1 d . . . . .
H12 H 0.683995 0.802602 0.530250 0.027 Uiso 1 1 calc R U . . .
N13 N 0.8304(2) 0.89179(14) 0.22017(9) 0.0169(3) Uani 1 1 d . . . . .
N14 N 0.8082(2) 0.78446(14) 0.19380(9) 0.0175(3) Uani 1 1 d . . . . .
C15 C 0.8319(3) 0.78296(18) 0.12572(11) 0.0196(4) Uani 1 1 d . . . . .
H15 H 0.823825 0.718937 0.093181 0.024 Uiso 1 1 calc R U . . .
C16 C 0.8704(3) 0.88776(18) 0.10804(12) 0.0217(4) Uani 1 1 d . . . . .
H16 H 0.893349 0.907658 0.063171 0.026 Uiso 1 1 calc R U . . .
C17 C 0.8679(3) 0.95530(17) 0.16937(11) 0.0204(4) Uani 1 1 d . . . . .
H17 H 0.888334 1.031947 0.175261 0.025 Uiso 1 1 calc R U . . .
N18 N 0.8392(3) 1.14686(15) 0.43486(10) 0.0245(4) Uani 1 1 d D . . . .
H18 H 0.816316 1.148879 0.478672 0.029 Uiso 1 1 calc DR U . . .
C19 C 0.8871(3) 1.24530(18) 0.41238(13) 0.0266(5) Uani 1 1 d . . . . .
O20 O 0.9303(3) 1.25482(14) 0.35521(10) 0.0425(5) Uani 1 1 d . . . . .
C21 C 0.8800(4) 1.34004(18) 0.46586(14) 0.0322(5) Uani 1 1 d . . . . .
H21A H 0.758422 1.337896 0.467050 0.048 Uiso 1 1 calc R U . . .
H21B H 0.930068 1.407615 0.450113 0.048 Uiso 1 1 calc R U . . .
H21C H 0.947096 1.336218 0.515201 0.048 Uiso 1 1 calc R U . . .
N22 N 0.6427(2) 0.51123(14) 0.21905(9) 0.0155(3) Uani 1 1 d . . . . .
C23 C 0.7428(3) 0.43971(17) 0.22486(10) 0.0161(4) Uani 1 1 d . . . . .
C24 C 0.6865(3) 0.33110(16) 0.19656(11) 0.0172(4) Uani 1 1 d . . . . .
H24 H 0.762556 0.282992 0.202814 0.021 Uiso 1 1 calc R U . . .
C25 C 0.5109(3) 0.29545(16) 0.15805(11) 0.0181(4) Uani 1 1 d . . . . .
C26 C 0.4040(3) 0.36958(17) 0.14904(11) 0.0186(4) Uani 1 1 d . . . . .
H26 H 0.285964 0.347708 0.121585 0.022 Uiso 1 1 calc R U . . .
C27 C 0.4764(3) 0.47487(17) 0.18139(11) 0.0164(4) Uani 1 1 d . . . . .
N28 N 0.9157(2) 0.48691(14) 0.26428(9) 0.0161(3) Uani 1 1 d . . . . .
N29 N 0.9570(2) 0.59436(14) 0.29355(9) 0.0186(4) Uani 1 1 d . . . . .
C30 C 1.1242(3) 0.61504(18) 0.32896(12) 0.0230(4) Uani 1 1 d . . . . .
H30 H 1.189873 0.683734 0.355076 0.028 Uiso 1 1 calc R U . . .
C31 C 1.1910(3) 0.52228(18) 0.32270(12) 0.0234(4) Uani 1 1 d . . . . .
H31 H 1.306496 0.516317 0.343213 0.028 Uiso 1 1 calc R U . . .
C32 C 1.0559(3) 0.44207(18) 0.28103(11) 0.0201(4) Uani 1 1 d . . . . .
H32 H 1.059309 0.369133 0.266551 0.024 Uiso 1 1 calc R U . . .
N33 N 0.3810(2) 0.55592(14) 0.17912(9) 0.0177(3) Uani 1 1 d . . . . .
N34 N 0.4606(2) 0.65589(14) 0.21932(10) 0.0195(4) Uani 1 1 d . . . . .
C35 C 0.3400(3) 0.71351(19) 0.20851(13) 0.0252(5) Uani 1 1 d . . . . .
H35 H 0.357262 0.786920 0.229729 0.030 Uiso 1 1 calc R U . . .
C36 C 0.1838(3) 0.6516(2) 0.16160(13) 0.0286(5) Uani 1 1 d . . . . .
H36 H 0.078977 0.674756 0.145450 0.034 Uiso 1 1 calc R U . . .
C37 C 0.2125(3) 0.55169(19) 0.14385(12) 0.0231(4) Uani 1 1 d . . . . .
H37 H 0.131440 0.491081 0.113047 0.028 Uiso 1 1 calc R U . . .
N38 N 0.4353(2) 0.18838(15) 0.12658(10) 0.0220(4) Uani 1 1 d D . . . .
H38 H 0.339837 0.176764 0.090992 0.026 Uiso 1 1 calc DR U . . .
C39 C 0.4946(3) 0.09794(18) 0.14544(12) 0.0236(5) Uani 1 1 d . . . . .
O40 O 0.6232(2) 0.10375(13) 0.19420(9) 0.0266(3) Uani 1 1 d . . . . .
C41 C 0.3834(4) -0.0071(2) 0.10132(17) 0.0407(7) Uani 1 1 d . . . . .
H41A H 0.271043 -0.022329 0.114889 0.061 Uiso 1 1 calc R U . . .
H41B H 0.442848 -0.065581 0.111630 0.061 Uiso 1 1 calc R U . . .
H41C H 0.363647 -0.001821 0.048659 0.061 Uiso 1 1 calc R U . . .
B42A B 0.7253(6) 1.0937(3) 0.6221(2) 0.0233(8) Uiso 0.77 1 d D . P A 1
F43A F 0.6586(3) 0.98660(18) 0.58797(12) 0.0384(5) Uiso 0.77 1 d D . P A 1
F44A F 0.8050(3) 1.09975(16) 0.69515(11) 0.0370(4) Uiso 0.77 1 d D . P A 1
F45A F 0.5974(3) 1.15207(18) 0.61506(12) 0.0424(5) Uiso 0.77 1 d D . P A 1
F46A F 0.8521(3) 1.14130(16) 0.58579(11) 0.0352(4) Uiso 0.77 1 d D . P A 1
B42B B 0.6721(14) 1.0764(8) 0.6054(5) 0.014(2) Uiso 0.23 1 d D . P B 2
F43B F 0.5833(8) 0.9727(4) 0.5752(3) 0.0178(11) Uiso 0.23 1 d D . P B 2
F44B F 0.8488(10) 1.0790(7) 0.6192(5) 0.056(2) Uiso 0.23 1 d D . P B 2
F45B F 0.6153(8) 1.0984(5) 0.6676(3) 0.0311(13) Uiso 0.23 1 d D . P B 2
F46B F 0.6369(7) 1.1462(4) 0.5573(3) 0.0260(12) Uiso 0.23 1 d D . P B 2
B47 B -0.0399(3) 0.2028(2) 0.08400(14) 0.0231(5) Uani 1 1 d . . . . .
F48 F 0.00952(19) 0.22100(13) 0.16062(8) 0.0350(3) Uani 1 1 d . . . . .
F49 F -0.0131(2) 0.30055(15) 0.05836(12) 0.0618(6) Uani 1 1 d . . . . .
F50 F -0.21203(17) 0.14799(11) 0.05966(8) 0.0283(3) Uani 1 1 d . . . . .
F51 F 0.06712(19) 0.13996(15) 0.05956(8) 0.0414(4) Uani 1 1 d . . . . .
C52 C 0.7130(4) 0.8561(2) 0.71489(15) 0.0404(6) Uani 1 1 d . . . . .
H52A H 0.636458 0.905932 0.719068 0.061 Uiso 1 1 calc R U . . .
H52B H 0.790580 0.881034 0.683396 0.061 Uiso 1 1 calc R U . . .
H52C H 0.783013 0.853734 0.763980 0.061 Uiso 1 1 calc R U . . .
C53 C 0.6080(3) 0.7487(2) 0.68268(13) 0.0297(5) Uani 1 1 d . . . . .
N54 N 0.5263(4) 0.6649(2) 0.65746(13) 0.0440(6) Uani 1 1 d . . . . .
C55 C 0.5923(4) 0.3277(2) -0.01396(13) 0.0318(5) Uani 1 1 d . . . . .
H55A H 0.485567 0.303691 0.002670 0.048 Uiso 1 1 calc R U . . .
H55B H 0.669274 0.278132 -0.002880 0.048 Uiso 1 1 calc R U . . .
H55C H 0.562102 0.328349 -0.067248 0.048 Uiso 1 1 calc R U . . .
C56 C 0.6812(3) 0.4362(2) 0.02399(13) 0.0290(5) Uani 1 1 d . . . . .
N57 N 0.7486(4) 0.52116(19) 0.05395(14) 0.0429(6) 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'
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'
F F 0.0727 0.0534 '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'
Fe Fe -1.1336 3.1974 '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 73.08(6) . . ?
N2 Fe1 N14 73.50(6) . . ?
N2 Fe1 N22 166.04(7) . . ?
N2 Fe1 N29 119.23(7) . . ?
N2 Fe1 N34 95.10(6) . . ?
N9 Fe1 N34 94.41(7) . . ?
N14 Fe1 N9 146.57(6) . . ?
N14 Fe1 N34 89.41(7) . . ?
N22 Fe1 N9 100.95(6) . . ?
N22 Fe1 N14 111.83(6) . . ?
N22 Fe1 N29 72.80(6) . . ?
N22 Fe1 N34 72.48(6) . . ?
N29 Fe1 N9 91.01(6) . . ?
N29 Fe1 N14 104.47(7) . . ?
N29 Fe1 N34 145.26(7) . . ?
C3 N2 Fe1 121.57(14) . . ?
C3 N2 C7 117.25(17) . . ?
C7 N2 Fe1 121.17(13) . . ?
N2 C3 C4 124.4(2) . . ?
N2 C3 N8 113.02(17) . . ?
C4 C3 N8 122.59(18) . . ?
C3 C4 H4 121.5 . . ?
C3 C4 C5 117.02(19) . . ?
C5 C4 H4 121.5 . . ?
C6 C5 C4 120.02(19) . . ?
N18 C5 C4 116.65(19) . . ?
N18 C5 C6 123.3(2) . . ?
C5 C6 H6 121.6 . . ?
C7 C6 C5 116.80(19) . . ?
C7 C6 H6 121.6 . . ?
N2 C7 C6 124.50(18) . . ?
N2 C7 N13 112.91(17) . . ?
C6 C7 N13 122.59(19) . . ?
N9 N8 C3 118.44(16) . . ?
C12 N8 C3 130.37(18) . . ?
C12 N8 N9 111.19(17) . . ?
N8 N9 Fe1 113.85(12) . . ?
C10 N9 Fe1 140.88(14) . . ?
C10 N9 N8 105.24(16) . . ?
N9 C10 H10 124.5 . . ?
N9 C10 C11 111.01(19) . . ?
C11 C10 H10 124.5 . . ?
C10 C11 H11 127.3 . . ?
C12 C11 C10 105.41(19) . . ?
C12 C11 H11 127.3 . . ?
N8 C12 C11 107.15(19) . . ?
N8 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
N14 N13 C7 118.66(17) . . ?
C17 N13 C7 129.86(18) . . ?
C17 N13 N14 111.46(16) . . ?
N13 N14 Fe1 113.72(12) . . ?
C15 N14 Fe1 141.56(15) . . ?
C15 N14 N13 104.69(17) . . ?
N14 C15 H15 124.2 . . ?
N14 C15 C16 111.56(18) . . ?
C16 C15 H15 124.2 . . ?
C15 C16 H16 127.4 . . ?
C17 C16 C15 105.27(18) . . ?
C17 C16 H16 127.4 . . ?
N13 C17 C16 107.02(19) . . ?
N13 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C5 N18 H18 116.2 . . ?
C19 N18 C5 127.63(19) . . ?
C19 N18 H18 116.2 . . ?
N18 C19 C21 113.5(2) . . ?
O20 C19 N18 123.2(2) . . ?
O20 C19 C21 123.2(2) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 121.25(14) . . ?
C23 N22 C27 117.18(17) . . ?
C27 N22 Fe1 121.51(13) . . ?
N22 C23 C24 124.90(19) . . ?
N22 C23 N28 112.44(17) . . ?
C24 C23 N28 122.66(18) . . ?
C23 C24 H24 121.8 . . ?
C23 C24 C25 116.42(18) . . ?
C25 C24 H24 121.8 . . ?
C26 C25 C24 119.89(19) . . ?
N38 C25 C24 123.05(19) . . ?
N38 C25 C26 117.06(19) . . ?
C25 C26 H26 121.3 . . ?
C27 C26 C25 117.42(19) . . ?
C27 C26 H26 121.3 . . ?
N22 C27 C26 124.13(18) . . ?
N22 C27 N33 112.94(18) . . ?
C26 C27 N33 122.92(19) . . ?
N29 N28 C23 118.39(16) . . ?
C32 N28 C23 130.30(18) . . ?
C32 N28 N29 111.29(17) . . ?
N28 N29 Fe1 115.02(13) . . ?
C30 N29 Fe1 139.95(15) . . ?
C30 N29 N28 105.01(17) . . ?
N29 C30 H30 124.5 . . ?
N29 C30 C31 111.08(19) . . ?
C31 C30 H30 124.5 . . ?
C30 C31 H31 127.0 . . ?
C32 C31 C30 105.91(19) . . ?
C32 C31 H31 127.0 . . ?
N28 C32 C31 106.70(19) . . ?
N28 C32 H32 126.6 . . ?
C31 C32 H32 126.6 . . ?
N34 N33 C27 118.31(17) . . ?
C37 N33 C27 130.24(19) . . ?
C37 N33 N34 111.42(17) . . ?
N33 N34 Fe1 114.45(12) . . ?
C35 N34 Fe1 140.28(16) . . ?
C35 N34 N33 105.01(18) . . ?
N34 C35 H35 124.5 . . ?
N34 C35 C36 111.0(2) . . ?
C36 C35 H35 124.5 . . ?
C35 C36 H36 126.9 . . ?
C37 C36 C35 106.2(2) . . ?
C37 C36 H36 126.9 . . ?
N33 C37 H37 126.8 . . ?
C36 C37 N33 106.4(2) . . ?
C36 C37 H37 126.8 . . ?
C25 N38 H38 116.6 . . ?
C39 N38 C25 126.77(19) . . ?
C39 N38 H38 116.6 . . ?
N38 C39 C41 114.1(2) . . ?
O40 C39 N38 122.6(2) . . ?
O40 C39 C41 123.4(2) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F43A B42A F46A 107.4(3) . . ?
F44A B42A F43A 111.4(3) . . ?
F44A B42A F45A 110.2(3) . . ?
F44A B42A F46A 108.4(3) . . ?
F45A B42A F43A 111.6(3) . . ?
F45A B42A F46A 107.6(3) . . ?
F43B B42B F44B 107.7(7) . . ?
F45B B42B F43B 105.1(7) . . ?
F45B B42B F44B 113.6(9) . . ?
F46B B42B F43B 110.7(8) . . ?
F46B B42B F44B 108.4(8) . . ?
F46B B42B F45B 111.4(7) . . ?
F48 B47 F51 107.10(19) . . ?
F49 B47 F48 109.2(2) . . ?
F49 B47 F51 109.5(2) . . ?
F50 B47 F48 110.5(2) . . ?
F50 B47 F49 110.72(19) . . ?
F50 B47 F51 109.7(2) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
N54 C53 C52 179.9(3) . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
N57 C56 C55 179.1(3) . . ?
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 2.1191(17) . ?
Fe1 N9 2.2151(17) . ?
Fe1 N14 2.2003(18) . ?
Fe1 N22 2.1427(17) . ?
Fe1 N29 2.1850(18) . ?
Fe1 N34 2.2200(19) . ?
N2 C3 1.334(3) . ?
N2 C7 1.335(3) . ?
C3 C4 1.372(3) . ?
C3 N8 1.409(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.405(3) . ?
C5 C6 1.395(3) . ?
C5 N18 1.390(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(3) . ?
C7 N13 1.408(3) . ?
N8 N9 1.367(2) . ?
N8 C12 1.357(3) . ?
N9 C10 1.326(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.408(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.365(3) . ?
C12 H12 0.9500 . ?
N13 N14 1.370(2) . ?
N13 C17 1.360(3) . ?
N14 C15 1.332(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.404(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(3) . ?
C17 H17 0.9500 . ?
N18 H18 0.8800 . ?
N18 C19 1.377(3) . ?
C19 O20 1.208(3) . ?
C19 C21 1.507(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.333(3) . ?
N22 C27 1.337(3) . ?
C23 C24 1.379(3) . ?
C23 N28 1.408(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.403(3) . ?
C25 C26 1.402(3) . ?
C25 N38 1.390(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(3) . ?
C27 N33 1.407(3) . ?
N28 N29 1.370(2) . ?
N28 C32 1.360(3) . ?
N29 C30 1.329(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.400(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.366(3) . ?
C32 H32 0.9500 . ?
N33 N34 1.369(2) . ?
N33 C37 1.365(3) . ?
N34 C35 1.327(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.403(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.362(3) . ?
C37 H37 0.9500 . ?
N38 H38 0.8800 . ?
N38 C39 1.387(3) . ?
C39 O40 1.212(3) . ?
C39 C41 1.502(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
B42A F43A 1.394(5) . ?
B42A F44A 1.372(5) . ?
B42A F45A 1.381(4) . ?
B42A F46A 1.420(4) . ?
B42B F43B 1.369(11) . ?
B42B F44B 1.385(12) . ?
B42B F45B 1.367(10) . ?
B42B F46B 1.361(10) . ?
B47 F48 1.390(3) . ?
B47 F49 1.379(3) . ?
B47 F50 1.377(3) . ?
B47 F51 1.402(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.451(4) . ?
C53 N54 1.131(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C56 1.455(3) . ?
C56 N57 1.137(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N18 H18 F46A 0.88 1.99 2.825(3) 158.6 . yes
N18 H18 F46B 0.88 2.28 3.091(6) 154.0 . yes
N38 H38 F51 0.88 2.09 2.877(2) 148.2 . yes
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 179.08(16) . . . . ?
Fe1 N2 C3 N8 -1.6(2) . . . . ?
Fe1 N2 C7 C6 -179.87(16) . . . . ?
Fe1 N2 C7 N13 0.3(2) . . . . ?
Fe1 N9 C10 C11 -177.40(17) . . . . ?
Fe1 N14 C15 C16 178.23(16) . . . . ?
Fe1 N22 C23 C24 175.69(15) . . . . ?
Fe1 N22 C23 N28 -3.8(2) . . . . ?
Fe1 N22 C27 C26 -177.17(15) . . . . ?
Fe1 N22 C27 N33 1.9(2) . . . . ?
Fe1 N29 C30 C31 178.41(17) . . . . ?
Fe1 N34 C35 C36 173.19(17) . . . . ?
N2 C3 C4 C5 1.0(3) . . . . ?
N2 C3 N8 N9 2.1(3) . . . . ?
N2 C3 N8 C12 -177.3(2) . . . . ?
N2 C7 N13 N14 -1.8(3) . . . . ?
N2 C7 N13 C17 179.5(2) . . . . ?
C3 N2 C7 C6 -0.6(3) . . . . ?
C3 N2 C7 N13 179.52(17) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C3 C4 C5 N18 177.69(19) . . . . ?
C3 N8 N9 Fe1 -1.7(2) . . . . ?
C3 N8 N9 C10 179.78(17) . . . . ?
C3 N8 C12 C11 -179.9(2) . . . . ?
C4 C3 N8 N9 -178.51(19) . . . . ?
C4 C3 N8 C12 2.1(3) . . . . ?
C4 C5 C6 C7 0.3(3) . . . . ?
C4 C5 N18 C19 175.9(2) . . . . ?
C5 C6 C7 N2 0.5(3) . . . . ?
C5 C6 C7 N13 -179.64(19) . . . . ?
C5 N18 C19 O20 -3.7(4) . . . . ?
C5 N18 C19 C21 176.2(2) . . . . ?
C6 C5 N18 C19 -5.4(4) . . . . ?
C6 C7 N13 N14 178.37(19) . . . . ?
C6 C7 N13 C17 -0.3(3) . . . . ?
C7 N2 C3 C4 -0.2(3) . . . . ?
C7 N2 C3 N8 179.19(17) . . . . ?
C7 N13 N14 Fe1 2.3(2) . . . . ?
C7 N13 N14 C15 -179.18(17) . . . . ?
C7 N13 C17 C16 178.7(2) . . . . ?
N8 C3 C4 C5 -178.33(18) . . . . ?
N8 N9 C10 C11 0.4(2) . . . . ?
N9 N8 C12 C11 0.7(3) . . . . ?
N9 C10 C11 C12 0.0(3) . . . . ?
C10 C11 C12 N8 -0.4(3) . . . . ?
C12 N8 N9 Fe1 177.81(14) . . . . ?
C12 N8 N9 C10 -0.7(2) . . . . ?
N13 N14 C15 C16 0.5(2) . . . . ?
N14 N13 C17 C16 -0.1(2) . . . . ?
N14 C15 C16 C17 -0.5(2) . . . . ?
C15 C16 C17 N13 0.3(2) . . . . ?
C17 N13 N14 Fe1 -178.73(13) . . . . ?
C17 N13 N14 C15 -0.3(2) . . . . ?
N18 C5 C6 C7 -178.3(2) . . . . ?
N22 C23 C24 C25 1.0(3) . . . . ?
N22 C23 N28 N29 2.8(2) . . . . ?
N22 C23 N28 C32 -179.07(19) . . . . ?
N22 C27 N33 N34 -5.5(3) . . . . ?
N22 C27 N33 C37 176.8(2) . . . . ?
C23 N22 C27 C26 0.2(3) . . . . ?
C23 N22 C27 N33 179.25(17) . . . . ?
C23 C24 C25 C26 1.1(3) . . . . ?
C23 C24 C25 N38 -179.85(19) . . . . ?
C23 N28 N29 Fe1 -0.7(2) . . . . ?
C23 N28 N29 C30 178.07(17) . . . . ?
C23 N28 C32 C31 -177.7(2) . . . . ?
C24 C23 N28 N29 -176.65(18) . . . . ?
C24 C23 N28 C32 1.5(3) . . . . ?
C24 C25 C26 C27 -2.4(3) . . . . ?
C24 C25 N38 C39 21.4(3) . . . . ?
C25 C26 C27 N22 1.8(3) . . . . ?
C25 C26 C27 N33 -177.18(18) . . . . ?
C25 N38 C39 O40 1.0(4) . . . . ?
C25 N38 C39 C41 179.7(2) . . . . ?
C26 C25 N38 C39 -159.6(2) . . . . ?
C26 C27 N33 N34 173.54(18) . . . . ?
C26 C27 N33 C37 -4.2(3) . . . . ?
C27 N22 C23 C24 -1.7(3) . . . . ?
C27 N22 C23 N28 178.88(16) . . . . ?
C27 N33 N34 Fe1 6.5(2) . . . . ?
C27 N33 N34 C35 -178.22(18) . . . . ?
C27 N33 C37 C36 178.1(2) . . . . ?
N28 C23 C24 C25 -179.59(18) . . . . ?
N28 N29 C30 C31 0.1(2) . . . . ?
N29 N28 C32 C31 0.5(2) . . . . ?
N29 C30 C31 C32 0.2(3) . . . . ?
C30 C31 C32 N28 -0.4(2) . . . . ?
C32 N28 N29 Fe1 -179.18(13) . . . . ?
C32 N28 N29 C30 -0.4(2) . . . . ?
N33 N34 C35 C36 -0.1(2) . . . . ?
N34 N33 C37 C36 0.3(2) . . . . ?
N34 C35 C36 C37 0.3(3) . . . . ?
C35 C36 C37 N33 -0.4(3) . . . . ?
C37 N33 N34 Fe1 -175.44(13) . . . . ?
C37 N33 N34 C35 -0.1(2) . . . . ?
N38 C25 C26 C27 178.50(18) . . . . ?
