#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:15:20 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293048 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/61/7716135.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_7716135
loop_
_publ_author_name
'Kuppusamy, Senthil Kumar'
'Mizuno, Asato'
'Kämmerer, Lea'
'Salamon, Soma'
'Heinrich, Benoît'
'Bailly, Corinne'
'Šalitroš, Ivan'
'Wende, Heiko'
'Ruben, Mario'
_publ_section_title
;
 Lattice solvent- and substituent-dependent spin-crossover in isomeric
 iron(II) complexes.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10851
_journal_page_last               10865
_journal_paper_doi               10.1039/d4dt00429a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C28 H26 Fe N10 O4, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H29 B2 F8 Fe N11 O4'
_chemical_formula_weight         837.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-07-06 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.5080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6227(2)
_cell_length_b                   23.8289(5)
_cell_length_c                   16.4258(3)
_cell_measurement_reflns_used    8163
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.71
_cell_measurement_theta_min      3.61
_cell_volume                     3618.49(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35870
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.789
_diffrn_reflns_theta_min         3.605
_diffrn_source                   'Cu-ImuS microfocus tube'
_exptl_absorpt_coefficient_mu    4.190
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         6342
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0573
_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)+(0.0642P)²+6.1915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5023
_reflns_number_total             6342
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00429a2.cif
_cod_data_source_block           ldskk170703
_cod_depositor_comments
'Adding full bibliography for 7716135--7716142.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716135
_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_min   0.421
_shelx_estimated_absorpt_t_max   0.850
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.6081(4) 0.91200(15) 0.1455(3) 0.0353(9) Uani 1 1 d . . . . .
H1 H 0.5127 0.9106 0.0937 0.042 Uiso 1 1 calc R U . . .
C2 C 0.7162(4) 0.94881(16) 0.1534(3) 0.0406(9) Uani 1 1 d . . . . .
H2 H 0.7079 0.9764 0.1092 0.049 Uiso 1 1 calc R U . . .
C3 C 0.8352(4) 0.93728(15) 0.2368(3) 0.0372(9) Uani 1 1 d . . . . .
H3 H 0.9265 0.9554 0.2625 0.045 Uiso 1 1 calc R U . . .
C4 C 0.8753(4) 0.86692(14) 0.3622(2) 0.0266(7) Uani 1 1 d . . . . .
C5 C 1.0131(4) 0.87905(15) 0.4320(2) 0.0291(8) Uani 1 1 d . . . . .
H5 H 1.0686 0.9081 0.4255 0.035 Uiso 1 1 calc R U . . .
C6 C 1.0671(4) 0.84658(14) 0.5126(2) 0.0279(8) Uani 1 1 d . . . . .
C7 C 0.9839(4) 0.80464(14) 0.5225(2) 0.0265(7) Uani 1 1 d . . . . .
H7 H 1.0204 0.7827 0.5778 0.032 Uiso 1 1 calc R U . . .
C8 C 0.8471(4) 0.79652(13) 0.4489(2) 0.0242(7) Uani 1 1 d . . . . .
C9 C 0.7465(4) 0.71749(14) 0.5027(3) 0.0322(8) Uani 1 1 d . . . . .
H9 H 0.8264 0.7081 0.5619 0.039 Uiso 1 1 calc R U . . .
C10 C 0.6143(4) 0.69200(16) 0.4596(3) 0.0373(9) Uani 1 1 d . . . . .
H10 H 0.5841 0.6613 0.4828 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5317(4) 0.72018(15) 0.3743(3) 0.0331(8) Uani 1 1 d . . . . .
H11 H 0.4343 0.7114 0.3298 0.040 Uiso 1 1 calc R U . . .
C12 C 1.2158(4) 0.85689(16) 0.5932(3) 0.0327(8) Uani 1 1 d . . . . .
C13 C 1.4102(4) 0.9228(2) 0.6531(3) 0.0553(12) Uani 1 1 d . . . . .
H13A H 1.4709 0.9387 0.6285 0.066 Uiso 1 1 calc R U . . .
H13B H 1.4644 0.8919 0.6967 0.066 Uiso 1 1 calc R U . . .
C14 C 1.3757(7) 0.9667(3) 0.7026(5) 0.093(2) Uani 1 1 d . . . . .
H14A H 1.4656 0.9815 0.7545 0.139 Uiso 1 1 calc R U . . .
H14B H 1.3161 0.9506 0.7271 0.139 Uiso 1 1 calc R U . . .
H14C H 1.3225 0.9972 0.6591 0.139 Uiso 1 1 calc R U . . .
C15 C 0.6751(4) 0.72206(15) 0.1812(3) 0.0344(8) Uani 1 1 d . . . . .
H15 H 0.7736 0.7150 0.2254 0.041 Uiso 1 1 calc R U . . .
C16 C 0.5936(5) 0.69138(16) 0.0980(3) 0.0394(9) Uani 1 1 d . . . . .
H16 H 0.6259 0.6604 0.0769 0.047 Uiso 1 1 calc R U . . .
C17 C 0.4603(4) 0.71484(15) 0.0543(3) 0.0330(8) Uani 1 1 d . . . . .
H17 H 0.3812 0.7036 -0.0040 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3515(4) 0.79265(13) 0.1045(2) 0.0253(7) Uani 1 1 d . . . . .
C19 C 0.2140(4) 0.79942(14) 0.0304(2) 0.0268(7) Uani 1 1 d . . . . .
H19 H 0.1792 0.7772 -0.0245 0.032 Uiso 1 1 calc R U . . .
C20 C 0.1275(4) 0.84034(14) 0.0395(2) 0.0282(7) Uani 1 1 d . . . . .
C21 C 0.1766(4) 0.87129(14) 0.1212(2) 0.0281(7) Uani 1 1 d . . . . .
H21 H 0.1175 0.8988 0.1279 0.034 Uiso 1 1 calc R U . . .
C22 C 0.3151(4) 0.86036(14) 0.1922(2) 0.0254(7) Uani 1 1 d . . . . .
C23 C 0.3412(4) 0.92361(15) 0.3233(3) 0.0348(8) Uani 1 1 d . . . . .
H23 H 0.2464 0.9383 0.2997 0.042 Uiso 1 1 calc R U . . .
C24 C 0.4579(4) 0.93437(16) 0.4082(3) 0.0380(9) Uani 1 1 d . . . . .
H24 H 0.4610 0.9582 0.4555 0.046 Uiso 1 1 calc R U . . .
C25 C 0.5726(4) 0.90337(15) 0.4121(2) 0.0326(8) Uani 1 1 d . . . . .
H25 H 0.6681 0.9030 0.4639 0.039 Uiso 1 1 calc R U . . .
C26 C -0.0174(4) 0.85212(16) -0.0432(3) 0.0335(8) Uani 1 1 d . . . . .
C27 C -0.2028(5) 0.92078(19) -0.1148(3) 0.0563(12) Uani 1 1 d D . . . .
H27A H -0.2800 0.8923 -0.1336 0.068 Uiso 0.5 1 calc R U P A 1
H27B H -0.1888 0.9291 -0.1689 0.068 Uiso 0.5 1 calc R U P A 1
H27C H -0.2872 0.9047 -0.1129 0.068 Uiso 0.5 1 calc R U P B 2
H27D H -0.2072 0.9093 -0.1741 0.068 Uiso 0.5 1 calc R U P B 2
C28 C -0.2409(18) 0.9751(6) -0.0788(12) 0.074(4) Uani 0.5 1 d D . P C 1
H28A H -0.2616 0.9654 -0.0286 0.112 Uiso 0.5 1 calc R U P C 1
H28B H -0.3261 0.9928 -0.1303 0.112 Uiso 0.5 1 calc R U P C 1
H28C H -0.1590 1.0011 -0.0548 0.112 Uiso 0.5 1 calc R U P C 1
C28B C -0.2027(18) 0.9828(5) -0.1078(12) 0.074(4) Uani 0.5 1 d D . P C 2
H28D H -0.2025 0.9934 -0.0501 0.112 Uiso 0.5 1 calc R U P C 2
H28E H -0.2893 0.9980 -0.1618 0.112 Uiso 0.5 1 calc R U P C 2
H28F H -0.1162 0.9979 -0.1069 0.112 Uiso 0.5 1 calc R U P C 2
C29 C 0.8711(5) 0.1442(2) 0.2072(3) 0.0495(11) Uani 1 1 d . . . . .
H29A H 0.9474 0.1571 0.1945 0.074 Uiso 1 1 calc R U . . .
H29B H 0.9134 0.1201 0.2627 0.074 Uiso 1 1 calc R U . . .
H29C H 0.8251 0.1768 0.2183 0.074 Uiso 1 1 calc R U . . .
C30 C 0.7653(6) 0.1133(2) 0.1286(4) 0.0570(12) Uani 1 1 d . . . . .
N1 N 0.6576(3) 0.87924(12) 0.2206(2) 0.0282(6) Uani 1 1 d . . . . .
N2 N 0.7988(3) 0.89501(12) 0.2764(2) 0.0298(7) Uani 1 1 d . . . . .
N3 N 0.7951(3) 0.82628(11) 0.37005(19) 0.0251(6) Uani 1 1 d . . . . .
N4 N 0.7417(3) 0.75895(11) 0.44438(19) 0.0261(6) Uani 1 1 d . . . . .
N5 N 0.6085(3) 0.76059(11) 0.36445(19) 0.0260(6) Uani 1 1 d . . . . .
N6 N 0.5953(3) 0.76206(12) 0.1891(2) 0.0288(6) Uani 1 1 d . . . . .
N7 N 0.4607(3) 0.75753(11) 0.10940(19) 0.0278(6) Uani 1 1 d . . . . .
N8 N 0.4008(3) 0.82256(11) 0.18408(19) 0.0238(6) Uani 1 1 d . . . . .
N9 N 0.3865(3) 0.88776(12) 0.27873(19) 0.0271(6) Uani 1 1 d . . . . .
N10 N 0.5300(3) 0.87471(11) 0.33409(19) 0.0266(6) Uani 1 1 d . . . . .
N11 N 0.6815(6) 0.0893(2) 0.0657(4) 0.102(2) Uani 1 1 d . . . . .
O1 O 1.2721(3) 0.82809(12) 0.66201(19) 0.0436(7) Uani 1 1 d . . . . .
O2 O 1.2755(3) 0.90170(12) 0.5767(2) 0.0469(7) Uani 1 1 d . . . . .
O3 O -0.0783(3) 0.82124(12) -0.10909(18) 0.0436(7) Uani 1 1 d . . . . .
O4 O -0.0679(3) 0.90148(11) -0.03464(19) 0.0444(7) Uani 1 1 d . . . . .
B1 B 0.0916(4) 0.79781(18) 0.2760(3) 0.0295(9) Uani 1 1 d . . . . .
B2 B 0.8373(5) 0.54218(19) 0.1388(3) 0.0426(11) Uani 1 1 d . . . . .
F1 F 0.0297(6) 0.77089(18) 0.1939(3) 0.0739(12) Uani 0.65 1 d . . P D 1
F2 F 0.2387(4) 0.78786(18) 0.3194(4) 0.0726(12) Uani 0.65 1 d . . P D 1
F3 F 0.0435(6) 0.77585(16) 0.3344(3) 0.0670(11) Uani 0.65 1 d . . P D 1
F1B F -0.0450(10) 0.7769(3) 0.2495(5) 0.0739(12) Uani 0.35 1 d . . P D 2
F2B F 0.1368(9) 0.7734(3) 0.2171(7) 0.0726(12) Uani 0.35 1 d . . P D 2
F3B F 0.1782(11) 0.7852(3) 0.3627(6) 0.0670(11) Uani 0.35 1 d . . P D 2
F4 F 0.0689(3) 0.85453(9) 0.26234(18) 0.0526(6) Uani 1 1 d . . . . .
F5 F 0.8838(3) 0.58518(13) 0.1064(2) 0.0853(11) Uani 1 1 d . . . . .
F6 F 0.9296(3) 0.53064(13) 0.23181(18) 0.0663(8) Uani 1 1 d . . . . .
F7 F 0.7046(3) 0.55757(12) 0.1298(2) 0.0736(8) Uani 1 1 d . . . . .
F8 F 0.8144(4) 0.49444(12) 0.0873(2) 0.0781(9) Uani 1 1 d . . . . .
Fe1 Fe 0.59786(5) 0.81949(2) 0.27656(4) 0.02354(16) 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'
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'
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 C1 C2 110.5(3) . . ?
N1 C1 H1 124.7 . . ?
C2 C1 H1 124.7 . . ?
C3 C2 C1 106.3(3) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
N2 C3 C2 106.9(3) . . ?
N2 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
N3 C4 C5 122.7(3) . . ?
N3 C4 N2 111.2(3) . . ?
C5 C4 N2 126.2(3) . . ?
C4 C5 C6 116.6(3) . . ?
C4 C5 H5 121.7 . . ?
C6 C5 H5 121.7 . . ?
C5 C6 C7 121.4(3) . . ?
C5 C6 C12 120.7(3) . . ?
C7 C6 C12 117.8(3) . . ?
C8 C7 C6 117.1(3) . . ?
C8 C7 H7 121.5 . . ?
C6 C7 H7 121.5 . . ?
N3 C8 C7 122.2(3) . . ?
N3 C8 N4 110.5(3) . . ?
C7 C8 N4 127.3(3) . . ?
N4 C9 C10 106.6(3) . . ?
N4 C9 H9 126.7 . . ?
C10 C9 H9 126.7 . . ?
C9 C10 C11 106.4(3) . . ?
C9 C10 H10 126.8 . . ?
C11 C10 H10 126.8 . . ?
N5 C11 C10 110.5(3) . . ?
N5 C11 H11 124.8 . . ?
C10 C11 H11 124.8 . . ?
O1 C12 O2 125.6(3) . . ?
O1 C12 C6 123.9(3) . . ?
O2 C12 C6 110.5(3) . . ?
O2 C13 C14 108.4(4) . . ?
O2 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
O2 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 C16 110.6(3) . . ?
N6 C15 H15 124.7 . . ?
C16 C15 H15 124.7 . . ?
C17 C16 C15 106.4(3) . . ?
C17 C16 H16 126.8 . . ?
C15 C16 H16 126.8 . . ?
C16 C17 N7 107.2(3) . . ?
C16 C17 H17 126.4 . . ?
N7 C17 H17 126.4 . . ?
N8 C18 C19 122.2(3) . . ?
N8 C18 N7 110.2(3) . . ?
C19 C18 N7 127.6(3) . . ?
C18 C19 C20 117.1(3) . . ?
C18 C19 H19 121.5 . . ?
C20 C19 H19 121.5 . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 C26 120.5(3) . . ?
C19 C20 C26 118.1(3) . . ?
C22 C21 C20 117.0(3) . . ?
C22 C21 H21 121.5 . . ?
C20 C21 H21 121.5 . . ?
N8 C22 C21 122.6(3) . . ?
N8 C22 N9 111.2(3) . . ?
C21 C22 N9 126.1(3) . . ?
N9 C23 C24 106.6(3) . . ?
N9 C23 H23 126.7 . . ?
C24 C23 H23 126.7 . . ?
C23 C24 C25 106.3(3) . . ?
C23 C24 H24 126.8 . . ?
C25 C24 H24 126.8 . . ?
N10 C25 C24 110.8(3) . . ?
N10 C25 H25 124.6 . . ?
C24 C25 H25 124.6 . . ?
O3 C26 O4 124.9(3) . . ?
O3 C26 C20 124.1(4) . . ?
O4 C26 C20 111.0(3) . . ?
O4 C27 C28B 106.3(8) . . ?
O4 C27 C28 104.0(7) . . ?
O4 C27 H27A 111.0 . . ?
C28 C27 H27A 111.0 . . ?
O4 C27 H27B 111.0 . . ?
C28 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
O4 C27 H27C 110.5 . . ?
C28B C27 H27C 110.5 . . ?
O4 C27 H27D 110.5 . . ?
C28B C27 H27D 110.5 . . ?
H27C C27 H27D 108.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N11 C30 C29 179.1(5) . . ?
C1 N1 N2 105.2(3) . . ?
C1 N1 Fe1 142.1(3) . . ?
N2 N1 Fe1 112.7(2) . . ?
C3 N2 N1 111.1(3) . . ?
C3 N2 C4 132.6(3) . . ?
N1 N2 C4 116.3(3) . . ?
C8 N3 C4 120.0(3) . . ?
C8 N3 Fe1 120.2(2) . . ?
C4 N3 Fe1 119.0(2) . . ?
C9 N4 N5 110.9(3) . . ?
C9 N4 C8 132.3(3) . . ?
N5 N4 C8 116.7(3) . . ?
C11 N5 N4 105.6(3) . . ?
C11 N5 Fe1 142.1(3) . . ?
N4 N5 Fe1 112.26(19) . . ?
C15 N6 N7 105.3(3) . . ?
C15 N6 Fe1 142.2(3) . . ?
N7 N6 Fe1 112.3(2) . . ?
C17 N7 N6 110.5(3) . . ?
C17 N7 C18 132.7(3) . . ?
N6 N7 C18 116.5(3) . . ?
C22 N8 C18 119.7(3) . . ?
C22 N8 Fe1 119.1(2) . . ?
C18 N8 Fe1 120.5(2) . . ?
C23 N9 N10 111.0(3) . . ?
C23 N9 C22 133.0(3) . . ?
N10 N9 C22 115.9(3) . . ?
C25 N10 N9 105.3(3) . . ?
C25 N10 Fe1 141.9(3) . . ?
N9 N10 Fe1 112.7(2) . . ?
C12 O2 C13 117.8(3) . . ?
C26 O4 C27 116.8(3) . . ?
F3B B1 F4 112.4(5) . . ?
F1 B1 F4 110.4(4) . . ?
F1 B1 F2 107.9(4) . . ?
F4 B1 F2 108.5(3) . . ?
F3B B1 F1B 109.2(6) . . ?
F4 B1 F1B 103.3(4) . . ?
F1 B1 F3 110.5(4) . . ?
F4 B1 F3 112.9(3) . . ?
F2 B1 F3 106.6(4) . . ?
F3B B1 F2B 111.4(6) . . ?
F4 B1 F2B 112.9(4) . . ?
F1B B1 F2B 107.2(6) . . ?
F5 B2 F8 112.0(4) . . ?
F5 B2 F6 112.9(4) . . ?
F8 B2 F6 109.5(4) . . ?
F5 B2 F7 107.8(4) . . ?
F8 B2 F7 106.9(4) . . ?
F6 B2 F7 107.5(4) . . ?
N8 Fe1 N3 172.87(12) . . ?
N8 Fe1 N10 80.56(11) . . ?
N3 Fe1 N10 94.27(12) . . ?
N8 Fe1 N1 94.67(12) . . ?
N3 Fe1 N1 80.45(12) . . ?
N10 Fe1 N1 91.11(12) . . ?
N8 Fe1 N6 80.16(12) . . ?
N3 Fe1 N6 105.17(12) . . ?
N10 Fe1 N6 160.53(12) . . ?
N1 Fe1 N6 93.08(12) . . ?
N8 Fe1 N5 104.90(11) . . ?
N3 Fe1 N5 80.01(11) . . ?
N10 Fe1 N5 91.54(11) . . ?
N1 Fe1 N5 160.43(12) . . ?
N6 Fe1 N5 90.84(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
C1 N1 1.330(4) . ?
C1 C2 1.399(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.359(5) . ?
C2 H2 0.9500 . ?
C3 N2 1.355(4) . ?
C3 H3 0.9500 . ?
C4 N3 1.337(4) . ?
C4 C5 1.373(5) . ?
C4 N2 1.402(4) . ?
C5 C6 1.391(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(5) . ?
C6 C12 1.500(5) . ?
C7 C8 1.372(5) . ?
C7 H7 0.9500 . ?
C8 N3 1.334(4) . ?
C8 N4 1.407(4) . ?
C9 N4 1.359(4) . ?
C9 C10 1.365(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.406(5) . ?
C10 H10 0.9500 . ?
C11 N5 1.322(4) . ?
C11 H11 0.9500 . ?
C12 O1 1.200(4) . ?
C12 O2 1.336(5) . ?
C13 O2 1.452(5) . ?
C13 C14 1.477(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N6 1.324(4) . ?
C15 C16 1.409(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.353(5) . ?
C16 H16 0.9500 . ?
C17 N7 1.360(4) . ?
C17 H17 0.9500 . ?
C18 N8 1.347(4) . ?
C18 C19 1.375(5) . ?
C18 N7 1.400(4) . ?
C19 C20 1.397(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(5) . ?
C20 C26 1.495(5) . ?
C21 C22 1.379(5) . ?
C21 H21 0.9500 . ?
C22 N8 1.334(4) . ?
C22 N9 1.400(4) . ?
C23 N9 1.358(4) . ?
C23 C24 1.358(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(5) . ?
C24 H24 0.9500 . ?
C25 N10 1.320(4) . ?
C25 H25 0.9500 . ?
C26 O3 1.200(4) . ?
C26 O4 1.329(5) . ?
C27 O4 1.463(5) . ?
C27 C28B 1.482(13) . ?
C27 C28 1.557(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29 C30 1.431(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N11 1.131(6) . ?
N1 N2 1.370(4) . ?
N1 Fe1 1.962(3) . ?
N3 Fe1 1.899(3) . ?
N4 N5 1.377(4) . ?
N5 Fe1 1.976(3) . ?
N6 N7 1.388(4) . ?
N6 Fe1 1.975(3) . ?
N8 Fe1 1.887(3) . ?
N9 N10 1.372(4) . ?
N10 Fe1 1.953(3) . ?
B1 F3B 1.294(10) . ?
B1 F1 1.338(6) . ?
B1 F4 1.372(5) . ?
B1 F2 1.381(6) . ?
B1 F1B 1.387(10) . ?
B1 F3 1.392(5) . ?
B1 F2B 1.401(11) . ?
B2 F5 1.355(5) . ?
B2 F8 1.366(6) . ?
B2 F6 1.377(5) . ?
B2 F7 1.393(6) . ?
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
N1 C1 C2 C3 0.2(4) . . . . ?
C1 C2 C3 N2 0.3(4) . . . . ?
N3 C4 C5 C6 0.2(5) . . . . ?
N2 C4 C5 C6 178.5(3) . . . . ?
C4 C5 C6 C7 -1.3(5) . . . . ?
C4 C5 C6 C12 -179.4(3) . . . . ?
C5 C6 C7 C8 0.6(5) . . . . ?
C12 C6 C7 C8 178.7(3) . . . . ?
C6 C7 C8 N3 1.3(5) . . . . ?
C6 C7 C8 N4 -176.7(3) . . . . ?
N4 C9 C10 C11 -0.3(4) . . . . ?
C9 C10 C11 N5 0.5(4) . . . . ?
C5 C6 C12 O1 -174.9(3) . . . . ?
C7 C6 C12 O1 7.0(5) . . . . ?
C5 C6 C12 O2 4.4(5) . . . . ?
C7 C6 C12 O2 -173.7(3) . . . . ?
N6 C15 C16 C17 0.8(4) . . . . ?
C15 C16 C17 N7 -0.7(4) . . . . ?
N8 C18 C19 C20 2.1(5) . . . . ?
N7 C18 C19 C20 -175.1(3) . . . . ?
C18 C19 C20 C21 -2.4(5) . . . . ?
C18 C19 C20 C26 174.5(3) . . . . ?
C19 C20 C21 C22 0.9(5) . . . . ?
C26 C20 C21 C22 -175.9(3) . . . . ?
C20 C21 C22 N8 0.9(5) . . . . ?
C20 C21 C22 N9 178.1(3) . . . . ?
N9 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 N10 -0.1(4) . . . . ?
C21 C20 C26 O3 -165.7(3) . . . . ?
C19 C20 C26 O3 17.3(5) . . . . ?
C21 C20 C26 O4 15.4(4) . . . . ?
C19 C20 C26 O4 -161.6(3) . . . . ?
C2 C1 N1 N2 -0.5(4) . . . . ?
C2 C1 N1 Fe1 178.1(3) . . . . ?
C2 C3 N2 N1 -0.7(4) . . . . ?
C2 C3 N2 C4 -178.3(4) . . . . ?
C1 N1 N2 C3 0.7(4) . . . . ?
Fe1 N1 N2 C3 -178.4(2) . . . . ?
C1 N1 N2 C4 178.8(3) . . . . ?
Fe1 N1 N2 C4 -0.3(3) . . . . ?
N3 C4 N2 C3 -178.2(4) . . . . ?
C5 C4 N2 C3 3.4(6) . . . . ?
N3 C4 N2 N1 4.3(4) . . . . ?
C5 C4 N2 N1 -174.2(3) . . . . ?
C7 C8 N3 C4 -2.4(5) . . . . ?
N4 C8 N3 C4 175.9(3) . . . . ?
C7 C8 N3 Fe1 -172.5(2) . . . . ?
N4 C8 N3 Fe1 5.8(4) . . . . ?
C5 C4 N3 C8 1.6(5) . . . . ?
N2 C4 N3 C8 -176.9(3) . . . . ?
C5 C4 N3 Fe1 171.9(3) . . . . ?
N2 C4 N3 Fe1 -6.6(4) . . . . ?
C10 C9 N4 N5 0.0(4) . . . . ?
C10 C9 N4 C8 -175.8(3) . . . . ?
N3 C8 N4 C9 173.8(3) . . . . ?
C7 C8 N4 C9 -8.0(6) . . . . ?
N3 C8 N4 N5 -1.8(4) . . . . ?
C7 C8 N4 N5 176.4(3) . . . . ?
C10 C11 N5 N4 -0.5(4) . . . . ?
C10 C11 N5 Fe1 178.4(3) . . . . ?
C9 N4 N5 C11 0.3(4) . . . . ?
C8 N4 N5 C11 176.8(3) . . . . ?
C9 N4 N5 Fe1 -179.0(2) . . . . ?
C8 N4 N5 Fe1 -2.5(3) . . . . ?
C16 C15 N6 N7 -0.6(4) . . . . ?
C16 C15 N6 Fe1 172.8(3) . . . . ?
C16 C17 N7 N6 0.4(4) . . . . ?
C16 C17 N7 C18 -173.1(3) . . . . ?
C15 N6 N7 C17 0.1(4) . . . . ?
Fe1 N6 N7 C17 -175.5(2) . . . . ?
C15 N6 N7 C18 174.8(3) . . . . ?
Fe1 N6 N7 C18 -0.8(3) . . . . ?
N8 C18 N7 C17 169.8(3) . . . . ?
C19 C18 N7 C17 -12.7(6) . . . . ?
N8 C18 N7 N6 -3.4(4) . . . . ?
C19 C18 N7 N6 174.2(3) . . . . ?
C21 C22 N8 C18 -1.2(5) . . . . ?
N9 C22 N8 C18 -178.8(3) . . . . ?
C21 C22 N8 Fe1 169.6(2) . . . . ?
N9 C22 N8 Fe1 -7.9(4) . . . . ?
C19 C18 N8 C22 -0.4(5) . . . . ?
N7 C18 N8 C22 177.3(3) . . . . ?
C19 C18 N8 Fe1 -171.1(2) . . . . ?
N7 C18 N8 Fe1 6.6(4) . . . . ?
C24 C23 N9 N10 0.8(4) . . . . ?
C24 C23 N9 C22 176.9(4) . . . . ?
N8 C22 N9 C23 -170.8(4) . . . . ?
C21 C22 N9 C23 11.7(6) . . . . ?
N8 C22 N9 N10 5.2(4) . . . . ?
C21 C22 N9 N10 -172.3(3) . . . . ?
C24 C25 N10 N9 0.6(4) . . . . ?
C24 C25 N10 Fe1 -175.2(3) . . . . ?
C23 N9 N10 C25 -0.8(4) . . . . ?
C22 N9 N10 C25 -177.7(3) . . . . ?
C23 N9 N10 Fe1 176.3(2) . . . . ?
C22 N9 N10 Fe1 -0.5(3) . . . . ?
O1 C12 O2 C13 -9.9(6) . . . . ?
C6 C12 O2 C13 170.8(3) . . . . ?
C14 C13 O2 C12 -92.5(5) . . . . ?
O3 C26 O4 C27 -4.6(5) . . . . ?
C20 C26 O4 C27 174.3(3) . . . . ?
C28B C27 O4 C26 -155.5(7) . . . . ?
C28 C27 O4 C26 173.7(6) . . . . ?
C22 N8 Fe1 N10 6.2(2) . . . . ?
C18 N8 Fe1 N10 177.0(3) . . . . ?
C22 N8 Fe1 N1 -84.2(3) . . . . ?
C18 N8 Fe1 N1 86.6(2) . . . . ?
C22 N8 Fe1 N6 -176.5(3) . . . . ?
C18 N8 Fe1 N6 -5.7(2) . . . . ?
C22 N8 Fe1 N5 95.3(3) . . . . ?
C18 N8 Fe1 N5 -94.0(2) . . . . ?
C8 N3 Fe1 N10 85.1(3) . . . . ?
C4 N3 Fe1 N10 -85.2(3) . . . . ?
C8 N3 Fe1 N1 175.5(3) . . . . ?
C4 N3 Fe1 N1 5.2(2) . . . . ?
C8 N3 Fe1 N6 -93.9(3) . . . . ?
C4 N3 Fe1 N6 95.8(3) . . . . ?
C8 N3 Fe1 N5 -5.8(2) . . . . ?
C4 N3 Fe1 N5 -176.0(3) . . . . ?
