#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:36:42 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300647 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/42/1574227.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_1574227
loop_
_publ_author_name
'Kaźmierczak, Marcin'
'Weselski, Marek'
'Siczek, Miłosz'
'Wolny, Juliusz A.'
'Schünemann, Volker'
'Bronisz, Robert'
_publ_section_title
;
 [2 + 2] Photocyclization converts thermally induced spin crossover effect
 into “hidden hysteresis” one
;
_journal_issue                   18
_journal_name_full               'Chemical Science'
_journal_page_first              7884
_journal_page_last               7893
_journal_paper_doi               10.1039/D4SC05587J
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C66 H48 Fe N24 O12, 2(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C74 H60 B2 F8 Fe N28 O12'
_chemical_formula_weight         1762.97
_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             2024-04-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-06-13 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                93.24(2)
_cell_angle_beta                 99.84(2)
_cell_angle_gamma                113.19(3)
_cell_formula_units_Z            1
_cell_length_a                   10.747(2)
_cell_length_b                   13.208(3)
_cell_length_c                   14.680(3)
_cell_measurement_reflns_used    24922
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      53.5130
_cell_measurement_theta_min      2.1000
_cell_volume                     1869.5(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      80(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00  39.00   0.50    0.70    --    0.05  60.00  14.80   52
  2  ω      0.00  26.00   0.50    0.70    --    0.05  88.00 122.26   52
  3  ω     15.00  40.00   0.50    0.70    --    0.05  50.00  89.09   50
  4  ω     -2.00  23.00   0.50    0.70    --    0.05  90.00-114.52   50
  5  ω    -43.00 -18.00   0.50    0.70    --    0.05 -42.00 149.08   50
  6  ω     13.00  38.00   0.50    0.70    --    0.05  61.00  93.37   50
  7  ω     15.00  41.00   0.50    0.70    --    0.05  52.00-135.47   52
  8  ω    -14.00  14.00   0.50    0.70    --   28.00 -46.00 146.81   56
  9  ω    -13.00  14.00   0.50    0.70    --   28.00 -46.00-136.35   54
 10  ω    -10.00  15.00   0.50    0.70    --   32.00 -47.00 -66.47   50
 11  ω    -11.00  14.00   0.50    0.70    --   32.00 -39.00 -13.99   50
 12  ω    -10.00  18.00   0.50    0.70    --   32.00 -47.00-104.49   56
 13  ω    -10.00  15.00   0.50    0.70    --   32.00 -48.00  33.70   50
 14  ω     -5.00  22.00   0.50    0.70    --   36.00 -47.00  56.41   54
 15  ω     -2.00  23.00   0.50    0.70    --   36.00 -57.00 -44.56   50
 16  ω     -5.00  20.00   0.50    0.70    --   36.00 -50.00-166.60   50
 17  ω     -1.00  24.00   0.50    0.70    --   40.00 -48.00  88.74   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0098712000
_diffrn_orient_matrix_UB_12      0.0172082000
_diffrn_orient_matrix_UB_13      0.0438510000
_diffrn_orient_matrix_UB_21      0.0443871000
_diffrn_orient_matrix_UB_22      -0.0230498000
_diffrn_orient_matrix_UB_23      0.0227403000
_diffrn_orient_matrix_UB_31      0.0576775000
_diffrn_orient_matrix_UB_32      0.0514886000
_diffrn_orient_matrix_UB_33      0.0032762000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36399
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.999
_diffrn_reflns_theta_min         2.057
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.511
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         12575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0371
_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)+(0.0466P)²+0.5991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0964
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10619
_reflns_number_total             12575
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05587j10.cif
_cod_data_source_block           206b46v_80
_cod_depositor_comments
'Adding full bibliography for 1574226--1574232.cif.'
_cod_original_cell_volume        1869.44(6)
_cod_database_code               1574227
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C74H60B2F8FeN28O12
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.859
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C13(H13), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10B,H10A), C21(H21B,H21A), C32(H32B,H32A)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C11(H11), C16(H16), C17(H17), C19(H19), C22(H22),
 C24(H24), C25(H25), C27(H27), C28(H28), C30(H30), C33(H33)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C36(H36C,H36B,H36A)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.448
_oxdiff_exptl_absorpt_empirical_full_min 0.715
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 0.000000 1.000000 0.500000 0.00885(5) Uani 1 2 d S . P . .
O1 O 0.40503(9) 0.59632(7) -0.09021(6) 0.01696(16) Uani 1 1 d . . . . .
O2 O 0.32197(10) 0.55003(8) -0.24142(6) 0.02340(19) Uani 1 1 d . . . . .
N1 N 0.56915(10) 0.77679(8) 0.37895(7) 0.01642(18) Uani 1 1 d . . . . .
N2 N 0.64641(10) 0.75739(8) 0.32399(6) 0.01417(17) Uani 1 1 d . . . . .
N3 N 0.77811(10) 0.82454(8) 0.34696(6) 0.01407(17) Uani 1 1 d . . . . .
N4 N 0.79082(9) 0.89196(8) 0.42165(6) 0.01258(16) Uani 1 1 d . . . . .
C1 C 0.34309(12) 0.61470(10) -0.17348(8) 0.0160(2) Uani 1 1 d . . . . .
C2 C 0.30198(12) 0.71093(9) -0.17282(7) 0.01437(19) Uani 1 1 d . . . . .
H2 H 0.296103 0.735584 -0.235976 0.017 Uiso 1 1 calc R U . . .
C3 C 0.38694(12) 0.81279(9) -0.09649(7) 0.01395(19) Uani 1 1 d . . . . .
H3 H 0.444903 0.880801 -0.121206 0.017 Uiso 1 1 calc R U . . .
C4 C 0.46466(11) 0.78425(9) -0.01435(7) 0.01290(19) Uani 1 1 d . . . . .
C5 C 0.53097(11) 0.85953(9) 0.06760(8) 0.01398(19) Uani 1 1 d . . . . .
H5 H 0.545328 0.935120 0.066411 0.017 Uiso 1 1 calc R U . . .
C6 C 0.57647(11) 0.82705(9) 0.15066(8) 0.01464(19) Uani 1 1 d . . . . .
H6 H 0.620865 0.879809 0.205386 0.018 Uiso 1 1 calc R U . . .
C7 C 0.55642(11) 0.71625(9) 0.15307(7) 0.01403(19) Uani 1 1 d . . . . .
C8 C 0.50069(11) 0.64175(9) 0.07086(8) 0.01424(19) Uani 1 1 d . . . . .
H8 H 0.492700 0.567511 0.070839 0.017 Uiso 1 1 calc R U . . .
C9 C 0.45686(11) 0.67698(9) -0.01113(7) 0.01334(19) Uani 1 1 d . . . . .
C10 C 0.58976(13) 0.67174(10) 0.24273(8) 0.0183(2) Uani 1 1 d . . . . .
H10B H 0.504365 0.611401 0.252528 0.022 Uiso 1 1 calc R U . . .
H10A H 0.657482 0.639567 0.236583 0.022 Uiso 1 1 calc R U . . .
C11 C 0.66267(11) 0.86174(9) 0.43983(8) 0.01492(19) Uani 1 1 d . . . . .
H11 H 0.642259 0.896965 0.489935 0.018 Uiso 1 1 calc R U . . .
O3 O 0.14723(8) 0.61652(6) 0.01313(5) 0.01382(15) Uani 1 1 d . . . . .
O4 O 0.07403(9) 0.50435(7) -0.11951(6) 0.01780(16) Uani 1 1 d . . . . .
N5 N 0.09286(10) 0.73800(8) 0.37423(7) 0.01521(17) Uani 1 1 d . . . . .
N6 N 0.19707(9) 0.83259(8) 0.36698(6) 0.01176(16) Uani 1 1 d . . . . .
N7 N 0.19154(9) 0.92254(8) 0.40476(6) 0.01260(16) Uani 1 1 d . . . . .
N8 N 0.07770(9) 0.88749(8) 0.43916(6) 0.01253(16) Uani 1 1 d . . . . .
C12 C 0.12423(11) 0.59893(9) -0.08169(7) 0.01330(19) Uani 1 1 d . . . . .
C13 C 0.16743(12) 0.69588(9) -0.13556(7) 0.01374(19) Uani 1 1 d . . . . .
H13 H 0.090149 0.691758 -0.186536 0.016 Uiso 1 1 calc R U . . .
C14 C 0.24406(11) 0.81275(9) -0.07860(7) 0.01336(19) Uani 1 1 d . . . . .
H14 H 0.220421 0.869559 -0.110779 0.016 Uiso 1 1 calc R U . . .
C15 C 0.23176(11) 0.81903(9) 0.02118(7) 0.01274(18) Uani 1 1 d . . . . .
C16 C 0.27387(12) 0.91976(9) 0.07821(7) 0.01459(19) Uani 1 1 d . . . . .
H16 H 0.288798 0.985761 0.050565 0.018 Uiso 1 1 calc R U . . .
C17 C 0.29444(12) 0.92527(9) 0.17506(8) 0.01448(19) Uani 1 1 d . . . . .
H17 H 0.324346 0.994732 0.212878 0.017 Uiso 1 1 calc R U . . .
C18 C 0.27104(11) 0.82865(9) 0.21635(7) 0.01272(19) Uani 1 1 d . . . . .
C19 C 0.21755(11) 0.72609(9) 0.16018(7) 0.01274(18) Uani 1 1 d . . . . .
H19 H 0.195009 0.659215 0.187365 0.015 Uiso 1 1 calc R U . . .
C20 C 0.19767(11) 0.72314(9) 0.06366(7) 0.01188(18) Uani 1 1 d . . . . .
C21 C 0.30943(11) 0.83560(9) 0.32120(7) 0.01351(19) Uani 1 1 d . . . . .
H21B H 0.333800 0.772756 0.336488 0.016 Uiso 1 1 calc R U . . .
H21A H 0.392221 0.905431 0.346038 0.016 Uiso 1 1 calc R U . . .
C22 C 0.02029(11) 0.77543(9) 0.42033(8) 0.01463(19) Uani 1 1 d . . . . .
H22 H -0.062415 0.728882 0.438060 0.018 Uiso 1 1 calc R U . . .
O5 O -0.13794(9) 0.91976(7) 1.03304(6) 0.01879(17) Uani 1 1 d . . . . .
O6 O -0.07259(11) 1.02544(8) 1.16924(6) 0.0258(2) Uani 1 1 d . . . . .
N9 N -0.04100(10) 0.76206(8) 0.69655(7) 0.01511(17) Uani 1 1 d . . . . .
N10 N -0.15828(9) 0.77705(8) 0.68539(6) 0.01242(16) Uani 1 1 d . . . . .
N11 N -0.16106(10) 0.85482(8) 0.63462(6) 0.01283(16) Uani 1 1 d . . . . .
N12 N -0.03898(9) 0.89508(8) 0.61044(6) 0.01232(16) Uani 1 1 d . . . . .
C23 C -0.09005(12) 0.93720(11) 1.12875(8) 0.0185(2) Uani 1 1 d . . . . .
C24 C -0.06656(12) 0.84788(11) 1.17121(8) 0.0192(2) Uani 1 1 d . . . . .
H24 H -0.029732 0.858723 1.236364 0.023 Uiso 1 1 calc R U . . .
C25 C -0.09550(12) 0.75051(11) 1.12082(8) 0.0179(2) Uani 1 1 d . . . . .
H25 H -0.082088 0.692572 1.150730 0.021 Uiso 1 1 calc R U . . .
C26 C -0.14711(11) 0.73345(10) 1.02101(8) 0.0153(2) Uani 1 1 d . . . . .
C27 C -0.17764(13) 0.63537(10) 0.96302(8) 0.0186(2) Uani 1 1 d . . . . .
H27 H -0.167856 0.574187 0.989400 0.022 Uiso 1 1 calc R U . . .
C28 C -0.22202(12) 0.62666(10) 0.86744(8) 0.0175(2) Uani 1 1 d . . . . .
H28 H -0.242263 0.559767 0.828587 0.021 Uiso 1 1 calc R U . . .
C29 C -0.23707(11) 0.71634(9) 0.82806(7) 0.01383(19) Uani 1 1 d . . . . .
C30 C -0.21000(12) 0.81389(10) 0.88451(7) 0.0156(2) Uani 1 1 d . . . . .
H30 H -0.221948 0.874411 0.858279 0.019 Uiso 1 1 calc R U . . .
C31 C -0.16499(11) 0.82093(9) 0.98032(7) 0.01450(19) Uani 1 1 d . . . . .
C32 C -0.27787(11) 0.70941(9) 0.72345(7) 0.01451(19) Uani 1 1 d . . . . .
H32B H -0.314431 0.631002 0.694515 0.017 Uiso 1 1 calc R U . . .
H32A H -0.352089 0.736086 0.708075 0.017 Uiso 1 1 calc R U . . .
C33 C 0.03229(12) 0.83832(10) 0.64932(7) 0.01452(19) Uani 1 1 d . . . . .
H33 H 0.123903 0.851480 0.643495 0.017 Uiso 1 1 calc R U . . .
B1 B 0.39492(13) 0.85915(11) 0.62709(9) 0.0173(2) Uani 1 1 d . . . . .
F1 F 0.48833(8) 0.82749(6) 0.68378(5) 0.02282(15) Uani 1 1 d . . . . .
F2 F 0.26519(7) 0.76870(6) 0.60322(5) 0.02254(15) Uani 1 1 d . . . . .
F3 F 0.44171(10) 0.89190(10) 0.54765(7) 0.0457(3) Uani 1 1 d . . . . .
F4 F 0.38040(9) 0.94509(7) 0.67709(8) 0.0370(2) Uani 1 1 d . . . . .
N13 N 0.22991(13) 0.53642(10) 0.31871(8) 0.0265(2) Uani 1 1 d . . . . .
C34 C -0.00947(16) 0.47734(12) 0.36447(10) 0.0286(3) Uani 1 1 d . . . . .
H34A H -0.074883 0.487904 0.314713 0.043 Uiso 1 1 calc R U . . .
H34B H 0.000783 0.523082 0.422516 0.043 Uiso 1 1 calc R U . . .
H34C H -0.044449 0.398873 0.373710 0.043 Uiso 1 1 calc R U . . .
C35 C 0.12457(15) 0.51032(10) 0.33841(8) 0.0225(2) Uani 1 1 d . . . . .
N14 N 0.27408(13) 0.38080(10) 0.51647(8) 0.0270(2) Uani 1 1 d . . . . .
C36 C 0.39043(15) 0.59679(11) 0.54384(10) 0.0266(3) Uani 1 1 d . . . . .
H36C H 0.330178 0.626104 0.507192 0.040 Uiso 1 1 calc R U . . .
H36B H 0.479536 0.622741 0.524514 0.040 Uiso 1 1 calc R U . . .
H36A H 0.405516 0.622985 0.610259 0.040 Uiso 1 1 calc R U . . .
C37 C 0.32511(13) 0.47574(11) 0.52830(8) 0.0199(2) 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 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 17 -2 0.2089
1 -17 2 0.2058
-14 2 2 0.1353
14 -2 -2 0.1646
0 0 -20 0.0627
0 -1 20 0.0046
0 0 1 0.0046
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
N4 Fe1 N4 180.0 2_676 1_455 ?
N8 Fe1 N4 89.08(4) . 1_455 ?
N8 Fe1 N4 89.08(4) 2_576 2_676 ?
N8 Fe1 N4 90.92(4) 2_576 1_455 ?
N8 Fe1 N4 90.92(4) . 2_676 ?
N8 Fe1 N8 180.0 2_576 . ?
N12 Fe1 N4 92.08(4) 2_576 1_455 ?
N12 Fe1 N4 92.08(4) . 2_676 ?
N12 Fe1 N4 87.92(4) 2_576 2_676 ?
N12 Fe1 N4 87.92(4) . 1_455 ?
N12 Fe1 N8 92.92(4) . 2_576 ?
N12 Fe1 N8 87.08(4) . . ?
N12 Fe1 N8 92.92(4) 2_576 . ?
N12 Fe1 N8 87.08(4) 2_576 2_576 ?
N12 Fe1 N12 180.00(3) . 2_576 ?
C1 O1 C9 121.34(9) . . ?
C11 N1 N2 101.86(9) . . ?
N1 N2 C10 123.40(10) . . ?
N3 N2 N1 114.37(9) . . ?
N3 N2 C10 122.19(10) . . ?
N2 N3 N4 105.49(9) . . ?
N3 N4 Fe1 118.31(7) . 1_655 ?
N3 N4 C11 106.73(9) . . ?
C11 N4 Fe1 133.87(8) . 1_655 ?
O1 C1 C2 117.89(9) . . ?
O2 C1 O1 117.20(11) . . ?
O2 C1 C2 124.86(11) . . ?
C1 C2 H2 110.2 . . ?
C1 C2 C3 118.06(10) . . ?
C1 C2 C13 117.30(9) . . ?
C3 C2 H2 110.2 . . ?
C3 C2 C13 89.41(8) . . ?
C13 C2 H2 110.2 . . ?
C2 C3 H3 113.8 . . ?
C2 C3 C14 88.58(8) . . ?
C4 C3 C2 112.30(9) . . ?
C4 C3 H3 113.8 . . ?
C4 C3 C14 112.23(8) . . ?
C14 C3 H3 113.8 . . ?
C5 C4 C3 121.27(10) . . ?
C9 C4 C3 121.29(10) . . ?
C9 C4 C5 116.77(10) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.97(10) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.48(10) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C10 122.67(10) . . ?
C8 C7 C6 119.56(10) . . ?
C8 C7 C10 117.75(10) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.38(10) . . ?
C9 C8 H8 120.3 . . ?
C4 C9 O1 122.71(10) . . ?
C8 C9 O1 114.86(10) . . ?
C8 C9 C4 122.43(10) . . ?
N2 C10 C7 112.59(10) . . ?
N2 C10 H10B 109.1 . . ?
N2 C10 H10A 109.1 . . ?
C7 C10 H10B 109.1 . . ?
C7 C10 H10A 109.1 . . ?
H10B C10 H10A 107.8 . . ?
N1 C11 N4 111.55(10) . . ?
N1 C11 H11 124.2 . . ?
N4 C11 H11 124.2 . . ?
C12 O3 C20 122.48(9) . . ?
C22 N5 N6 101.44(9) . . ?
N5 N6 C21 122.78(9) . . ?
N7 N6 N5 114.50(9) . . ?
N7 N6 C21 122.71(9) . . ?
N6 N7 N8 105.57(9) . . ?
N7 N8 Fe1 123.20(7) . . ?
N7 N8 C22 106.39(9) . . ?
C22 N8 Fe1 130.13(8) . . ?
O3 C12 C13 120.05(9) . . ?
O4 C12 O3 117.96(10) . . ?
O4 C12 C13 121.92(10) . . ?
C2 C13 H13 112.1 . . ?
C12 C13 C2 111.83(9) . . ?
C12 C13 H13 112.1 . . ?
C12 C13 C14 117.08(9) . . ?
C14 C13 C2 89.87(9) . . ?
C14 C13 H13 112.1 . . ?
C3 C14 H14 111.8 . . ?
C13 C14 C3 88.90(8) . . ?
C13 C14 H14 111.8 . . ?
C15 C14 C3 115.43(9) . . ?
C15 C14 C13 115.14(9) . . ?
C15 C14 H14 111.8 . . ?
C16 C15 C14 122.61(10) . . ?
C20 C15 C14 119.14(10) . . ?
C20 C15 C16 117.48(10) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.16(10) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.91(10) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C21 120.18(10) . . ?
C19 C18 C17 119.63(10) . . ?
C19 C18 C21 120.14(10) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.02(10) . . ?
C20 C19 H19 120.5 . . ?
C15 C20 O3 122.73(9) . . ?
C15 C20 C19 122.32(10) . . ?
C19 C20 O3 114.88(9) . . ?
N6 C21 C18 112.61(9) . . ?
N6 C21 H21B 109.1 . . ?
N6 C21 H21A 109.1 . . ?
C18 C21 H21B 109.1 . . ?
C18 C21 H21A 109.1 . . ?
H21B C21 H21A 107.8 . . ?
N5 C22 N8 112.09(10) . . ?
N5 C22 H22 124.0 . . ?
N8 C22 H22 124.0 . . ?
C31 O5 C23 121.47(10) . . ?
C33 N9 N10 101.45(9) . . ?
N9 N10 C32 123.31(9) . . ?
N11 N10 N9 114.73(9) . . ?
N11 N10 C32 121.92(9) . . ?
N10 N11 N12 105.20(9) . . ?
N11 N12 Fe1 121.78(7) . . ?
N11 N12 C33 106.75(9) . . ?
C33 N12 Fe1 129.65(7) . . ?
O5 C23 C24 117.26(10) . . ?
O6 C23 O5 116.64(11) . . ?
O6 C23 C24 126.10(11) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.68(11) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.15(11) . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 123.90(11) . . ?
C31 C26 C25 117.80(11) . . ?
C31 C26 C27 118.29(10) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.58(11) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.06(11) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C32 120.18(10) . . ?
C30 C29 C28 120.39(10) . . ?
C30 C29 C32 119.39(10) . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C31 118.54(10) . . ?
C31 C30 H30 120.7 . . ?
O5 C31 C26 121.58(10) . . ?
O5 C31 C30 116.29(10) . . ?
C30 C31 C26 122.13(11) . . ?
N10 C32 C29 110.67(9) . . ?
N10 C32 H32B 109.5 . . ?
N10 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32A 109.5 . . ?
H32B C32 H32A 108.1 . . ?
N9 C33 N12 111.86(10) . . ?
N9 C33 H33 124.1 . . ?
N12 C33 H33 124.1 . . ?
F1 B1 F2 109.10(10) . . ?
F3 B1 F1 109.90(10) . . ?
F3 B1 F2 109.81(11) . . ?
F3 B1 F4 110.81(12) . . ?
F4 B1 F1 109.01(11) . . ?
F4 B1 F2 108.16(10) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
N13 C35 C34 179.49(15) . . ?
H36C C36 H36B 109.5 . . ?
H36C C36 H36A 109.5 . . ?
H36B C36 H36A 109.5 . . ?
C37 C36 H36C 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36A 109.5 . . ?
N14 C37 C36 179.73(16) . . ?
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 N4 2.1949(13) 2_676 ?
Fe1 N4 2.1949(13) 1_455 ?
Fe1 N8 2.1876(10) 2_576 ?
Fe1 N8 2.1876(10) . ?
Fe1 N12 2.1802(10) . ?
Fe1 N12 2.1802(10) 2_576 ?
O1 C1 1.3708(14) . ?
O1 C9 1.4017(13) . ?
O2 C1 1.2041(14) . ?
N1 N2 1.3339(14) . ?
N1 C11 1.3264(16) . ?
N2 N3 1.3107(14) . ?
N2 C10 1.4595(15) . ?
N3 N4 1.3253(13) . ?
N4 C11 1.3535(14) . ?
C1 C2 1.5010(16) . ?
C2 H2 1.0000 . ?
C2 C3 1.5529(16) . ?
C2 C13 1.5767(16) . ?
C3 H3 1.0000 . ?
C3 C4 1.4996(16) . ?
C3 C14 1.6013(16) . ?
C4 C5 1.3991(16) . ?
C4 C9 1.3899(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.3895(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.3962(16) . ?
C7 C8 1.3921(15) . ?
C7 C10 1.5161(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.3889(15) . ?
C10 H10B 0.9900 . ?
C10 H10A 0.9900 . ?
C11 H11 0.9500 . ?
O3 C12 1.3613(13) . ?
O3 C20 1.4036(13) . ?
O4 C12 1.2035(14) . ?
N5 N6 1.3343(14) . ?
N5 C22 1.3255(14) . ?
N6 N7 1.3096(13) . ?
N6 C21 1.4676(13) . ?
N7 N8 1.3257(13) . ?
N8 C22 1.3505(15) . ?
C12 C13 1.5009(15) . ?
C13 H13 1.0000 . ?
C13 C14 1.5419(16) . ?
C14 H14 1.0000 . ?
C14 C15 1.4937(15) . ?
C15 C16 1.3950(15) . ?
C15 C20 1.3889(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.3941(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.3950(16) . ?
C18 C19 1.3942(16) . ?
C18 C21 1.5116(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.3924(14) . ?
C21 H21B 0.9900 . ?
C21 H21A 0.9900 . ?
C22 H22 0.9500 . ?
O5 C23 1.3839(14) . ?
O5 C31 1.3775(14) . ?
O6 C23 1.2075(16) . ?
N9 N10 1.3358(13) . ?
N9 C33 1.3253(15) . ?
N10 N11 1.3094(13) . ?
N10 C32 1.4696(15) . ?
N11 N12 1.3271(13) . ?
N12 C33 1.3512(14) . ?
C23 C24 1.4519(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.3404(18) . ?
C25 H25 0.9500 . ?
C25 C26 1.4463(16) . ?
C26 C27 1.3984(17) . ?
C26 C31 1.3936(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.3854(16) . ?
C28 H28 0.9500 . ?
C28 C29 1.3999(16) . ?
C29 C30 1.3904(16) . ?
C29 C32 1.5104(15) . ?
C30 H30 0.9500 . ?
C30 C31 1.3922(15) . ?
C32 H32B 0.9900 . ?
C32 H32A 0.9900 . ?
C33 H33 0.9500 . ?
B1 F1 1.3998(15) . ?
B1 F2 1.4028(16) . ?
B1 F3 1.3733(16) . ?
B1 F4 1.3914(16) . ?
N13 C35 1.1402(19) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C35 1.457(2) . ?
N14 C37 1.1422(18) . ?
C36 H36C 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36A 0.9800 . ?
C36 C37 1.4564(19) . ?
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 N4 C11 N1 -167.21(8) 1_655 . . . ?
Fe1 N8 C22 N5 173.32(7) . . . . ?
Fe1 N12 C33 N9 -163.71(7) . . . . ?
O1 C1 C2 C3 28.57(15) . . . . ?
O1 C1 C2 C13 -76.62(13) . . . . ?
O2 C1 C2 C3 -153.81(12) . . . . ?
O2 C1 C2 C13 101.00(14) . . . . ?
N1 N2 N3 N4 0.62(12) . . . . ?
N1 N2 C10 C7 93.79(13) . . . . ?
N2 N1 C11 N4 0.14(12) . . . . ?
N2 N3 N4 Fe1 169.25(7) . . . 1_655 ?
N2 N3 N4 C11 -0.49(12) . . . . ?
N3 N2 C10 C7 -83.78(13) . . . . ?
N3 N4 C11 N1 0.22(13) . . . . ?
C1 O1 C9 C4 -8.13(16) . . . . ?
C1 O1 C9 C8 172.20(10) . . . . ?
C1 C2 C3 C4 -20.76(13) . . . . ?
C1 C2 C3 C14 -134.28(10) . . . . ?
C1 C2 C13 C12 16.15(13) . . . . ?
C1 C2 C13 C14 135.45(10) . . . . ?
C2 C3 C4 C5 -170.52(10) . . . . ?
C2 C3 C4 C9 -0.13(14) . . . . ?
C2 C3 C14 C13 13.64(8) . . . . ?
C2 C3 C14 C15 131.12(10) . . . . ?
C2 C13 C14 C3 -13.42(8) . . . . ?
C2 C13 C14 C15 -131.16(9) . . . . ?
C3 C2 C13 C12 -105.46(9) . . . . ?
C3 C2 C13 C14 13.85(8) . . . . ?
C3 C4 C5 C6 165.38(10) . . . . ?
C3 C4 C9 O1 15.31(16) . . . . ?
C3 C4 C9 C8 -165.05(10) . . . . ?
C3 C14 C15 C16 89.71(13) . . . . ?
C3 C14 C15 C20 -79.98(13) . . . . ?
C4 C3 C14 C13 -99.94(10) . . . . ?
C4 C3 C14 C15 17.54(13) . . . . ?
C4 C5 C6 C7 0.27(16) . . . . ?
C5 C4 C9 O1 -173.88(10) . . . . ?
C5 C4 C9 C8 5.76(16) . . . . ?
C5 C6 C7 C8 4.80(16) . . . . ?
C5 C6 C7 C10 -173.67(10) . . . . ?
C6 C7 C8 C9 -4.51(16) . . . . ?
C6 C7 C10 N2 -1.03(16) . . . . ?
C7 C8 C9 O1 178.77(10) . . . . ?
C7 C8 C9 C4 -0.90(16) . . . . ?
C8 C7 C10 N2 -179.53(10) . . . . ?
C9 O1 C1 O2 168.09(11) . . . . ?
C9 O1 C1 C2 -14.11(15) . . . . ?
C9 C4 C5 C6 -5.43(16) . . . . ?
C10 N2 N3 N4 178.39(9) . . . . ?
C10 C7 C8 C9 174.04(10) . . . . ?
C11 N1 N2 N3 -0.47(12) . . . . ?
C11 N1 N2 C10 -178.22(10) . . . . ?
O3 C12 C13 C2 104.74(11) . . . . ?
O3 C12 C13 C14 3.09(15) . . . . ?
O4 C12 C13 C2 -72.22(14) . . . . ?
O4 C12 C13 C14 -173.88(10) . . . . ?
N5 N6 N7 N8 -0.21(12) . . . . ?
N5 N6 C21 C18 82.88(13) . . . . ?
N6 N5 C22 N8 0.54(12) . . . . ?
N6 N7 N8 Fe1 -174.01(6) . . . . ?
N6 N7 N8 C22 0.52(11) . . . . ?
N7 N6 C21 C18 -97.71(12) . . . . ?
N7 N8 C22 N5 -0.69(12) . . . . ?
C12 O3 C20 C15 -1.90(15) . . . . ?
C12 O3 C20 C19 -178.86(9) . . . . ?
C12 C13 C14 C3 101.19(10) . . . . ?
C12 C13 C14 C15 -16.55(14) . . . . ?
C13 C2 C3 C4 100.18(9) . . . . ?
C13 C2 C3 C14 -13.33(8) . . . . ?
C13 C14 C15 C16 -168.76(10) . . . . ?
C13 C14 C15 C20 21.54(14) . . . . ?
C14 C3 C4 C5 -72.55(13) . . . . ?
C14 C3 C4 C9 97.84(12) . . . . ?
C14 C15 C16 C17 -163.51(10) . . . . ?
C14 C15 C20 O3 -13.11(15) . . . . ?
C14 C15 C20 C19 163.62(10) . . . . ?
C15 C16 C17 C18 -0.86(17) . . . . ?
C16 C15 C20 O3 176.66(10) . . . . ?
C16 C15 C20 C19 -6.60(16) . . . . ?
C16 C17 C18 C19 -4.66(16) . . . . ?
C16 C17 C18 C21 172.61(10) . . . . ?
C17 C18 C19 C20 4.45(16) . . . . ?
C17 C18 C21 N6 88.57(13) . . . . ?
C18 C19 C20 O3 178.25(9) . . . . ?
C18 C19 C20 C15 1.28(16) . . . . ?
C19 C18 C21 N6 -94.17(12) . . . . ?
C20 O3 C12 O4 -176.17(10) . . . . ?
C20 O3 C12 C13 6.74(15) . . . . ?
C20 C15 C16 C17 6.35(16) . . . . ?
C21 N6 N7 N8 -179.67(9) . . . . ?
C21 C18 C19 C20 -172.82(9) . . . . ?
C22 N5 N6 N7 -0.20(12) . . . . ?
C22 N5 N6 C21 179.26(9) . . . . ?
O5 C23 C24 C25 -2.82(17) . . . . ?
O6 C23 C24 C25 176.65(12) . . . . ?
N9 N10 N11 N12 -0.31(12) . . . . ?
N9 N10 C32 C29 57.86(13) . . . . ?
N10 N9 C33 N12 -0.95(12) . . . . ?
N10 N11 N12 Fe1 165.72(7) . . . . ?
N10 N11 N12 C33 -0.30(11) . . . . ?
N11 N10 C32 C29 -124.62(11) . . . . ?
N11 N12 C33 N9 0.83(12) . . . . ?
C23 O5 C31 C26 0.84(16) . . . . ?
C23 O5 C31 C30 -178.71(10) . . . . ?
C23 C24 C25 C26 2.15(18) . . . . ?
C24 C25 C26 C27 178.87(11) . . . . ?
C24 C25 C26 C31 0.04(17) . . . . ?
C25 C26 C27 C28 -177.65(11) . . . . ?
C25 C26 C31 O5 -1.55(16) . . . . ?
C25 C26 C31 C30 177.97(11) . . . . ?
C26 C27 C28 C29 -0.18(18) . . . . ?
C27 C26 C31 O5 179.55(10) . . . . ?
C27 C26 C31 C30 -0.92(17) . . . . ?
C27 C28 C29 C30 -1.11(17) . . . . ?
C27 C28 C29 C32 176.65(11) . . . . ?
C28 C29 C30 C31 1.35(17) . . . . ?
C28 C29 C32 N10 -105.47(12) . . . . ?
C29 C30 C31 O5 179.22(10) . . . . ?
C29 C30 C31 C26 -0.33(17) . . . . ?
C30 C29 C32 N10 72.31(13) . . . . ?
C31 O5 C23 O6 -178.22(11) . . . . ?
C31 O5 C23 C24 1.29(16) . . . . ?
C31 C26 C27 C28 1.17(17) . . . . ?
C32 N10 N11 N12 -178.03(9) . . . . ?
C32 C29 C30 C31 -176.42(10) . . . . ?
C33 N9 N10 N11 0.78(12) . . . . ?
C33 N9 N10 C32 178.46(9) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.7100 17.4383 -2.2745 0.2073 -0.4852 0.8495
0.8498 -17.4981 2.2610 -0.2104 0.4925 -0.8445
-14.4099 2.0267 1.9572 0.2629 -0.6418 -0.7204
14.3284 -1.6925 -1.9903 -0.2578 0.6297 0.7328
-0.2848 0.2852 -20.1531 -0.8760 -0.4775 -0.0678
-0.1425 -0.9600 20.3633 0.8778 0.4789 0.0091
-0.0080 -0.0006 0.9958 0.0437 0.0223 0.0028
