#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:36:42 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300647 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/42/1574230.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_1574230
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                93.25(2)
_cell_angle_beta                 99.70(2)
_cell_angle_gamma                112.47(3)
_cell_formula_units_Z            1
_cell_length_a                   10.816(3)
_cell_length_b                   13.308(4)
_cell_length_c                   14.753(4)
_cell_measurement_reflns_used    21335
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      49.2520
_cell_measurement_theta_min      2.1020
_cell_volume                     1917.1(11)
_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      250(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 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  18.00   0.50    1.20    --   32.00 -47.00-117.13   52
  2  ω     -9.00  18.00   0.50    1.20    --   32.00 -47.00 -51.46   54
  3  ω    -10.00  15.00   0.50    1.20    --   32.00 -46.00  -8.85   50
  4  ω     -2.00  23.00   0.50    1.20    --   40.00 -46.00  35.94   50
  5  ω    -10.00  15.00   0.50    1.20    --   32.00 -46.00  82.39   50
  6  ω     -9.00  18.00   0.50    1.20    --   32.00 -47.00 154.18   54
  7  ω     -8.00  18.00   0.50    1.20    --   32.00 -46.00 103.87   52
  8  ω    -11.00  14.00   0.50    1.20    --   32.00 -39.00  18.76   50
  9  ω     17.00  42.00   0.50    1.20    --    0.05  39.00 -80.25   50
 10  ω     13.00  38.00   0.50    1.20    --    0.05  60.00-117.99   50
 11  ω     13.00  39.00   0.50    1.20    --    0.05  58.00-148.19   52
 12  ω     15.00  41.00   0.50    1.20    --    0.05  50.00-163.90   52
 13  ω     14.00  39.00   0.50    1.20    --    0.05  47.00 -82.23   50
 14  ω     17.00  43.00   0.50    1.20    --    0.05  41.00 154.78   52
 15  ω      0.00  25.00   0.50    1.20    --    0.05  87.00  47.24   50
 16  ω      0.00  26.00   0.50    1.20    --    0.05  87.00 -35.18   52
 17  ω      0.00  25.00   0.50    1.20    --    0.05  87.00 -79.45   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      -0.0092662000
_diffrn_orient_matrix_UB_12      0.0173661000
_diffrn_orient_matrix_UB_13      0.0437759000
_diffrn_orient_matrix_UB_21      0.0440495000
_diffrn_orient_matrix_UB_22      -0.0232958000
_diffrn_orient_matrix_UB_23      0.0223146000
_diffrn_orient_matrix_UB_31      0.0568578000
_diffrn_orient_matrix_UB_32      0.0504187000
_diffrn_orient_matrix_UB_33      0.0027853000
_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  0.0248
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_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            38314
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.998
_diffrn_reflns_theta_min         2.088
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.599
_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    1.527
_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         0.304
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         13027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0410
_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+0.3419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10176
_reflns_number_total             13027
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05587j10.cif
_cod_data_source_block           206b46v_250
_cod_depositor_comments
'Adding full bibliography for 1574226--1574232.cif.'
_cod_original_cell_volume        1917.18(8)
_cod_database_code               1574230
_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   0.979
_shelx_estimated_absorpt_t_min   0.862
_reflns_odcompleteness_completeness 99.94
_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. Others
 Sof(F3A)=Sof(F4A)=Sof(F2A)=1-FVAR(1)
 Sof(F2)=Sof(F3)=Sof(F4)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C13(H13), C14(H14)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10B,H10A), C21(H21B,H21A), C32(H32B,H32A)
3.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)
3.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 1.715
_oxdiff_exptl_absorpt_empirical_full_min 0.693
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 0.02142(6) Uani 1 2 d S . P . .
O1 O 0.40946(12) 0.59823(8) -0.08417(6) 0.0434(2) Uani 1 1 d . . . . .
O2 O 0.32711(16) 0.55042(10) -0.23366(7) 0.0644(4) Uani 1 1 d . . . . .
N1 N 0.57423(11) 0.78149(10) 0.38026(8) 0.0398(3) Uani 1 1 d . . . . .
N2 N 0.65082(11) 0.76222(9) 0.32566(7) 0.0335(2) Uani 1 1 d . . . . .
N3 N 0.78052(11) 0.82736(9) 0.34856(7) 0.0331(2) Uani 1 1 d . . . . .
N4 N 0.79225(10) 0.89380(8) 0.42264(7) 0.0290(2) Uani 1 1 d . . . . .
C1 C 0.34738(16) 0.61527(12) -0.16722(9) 0.0414(3) Uani 1 1 d . . . . .
C2 C 0.30607(15) 0.71059(11) -0.16802(8) 0.0360(3) Uani 1 1 d . . . . .
H2 H 0.300902 0.734113 -0.230527 0.043 Uiso 1 1 calc R U . . .
C3 C 0.38816(14) 0.81133(10) -0.09310(8) 0.0346(3) Uani 1 1 d . . . . .
H3 H 0.444030 0.877319 -0.118194 0.041 Uiso 1 1 calc R U . . .
C4 C 0.46608(13) 0.78441(10) -0.01094(8) 0.0303(2) Uani 1 1 d . . . . .
C5 C 0.53094(13) 0.85910(10) 0.06958(9) 0.0333(3) Uani 1 1 d . . . . .
H5 H 0.543632 0.932823 0.067681 0.040 Uiso 1 1 calc R U . . .
C6 C 0.57719(13) 0.82821(10) 0.15213(9) 0.0344(3) Uani 1 1 d . . . . .
H6 H 0.619790 0.880338 0.205432 0.041 Uiso 1 1 calc R U . . .
C7 C 0.56045(13) 0.71975(10) 0.15602(9) 0.0324(2) Uani 1 1 d . . . . .
C8 C 0.50546(14) 0.64514(10) 0.07511(9) 0.0345(3) Uani 1 1 d . . . . .
H8 H 0.499058 0.572744 0.075891 0.041 Uiso 1 1 calc R U . . .
C9 C 0.46041(13) 0.67866(10) -0.00634(8) 0.0318(2) Uani 1 1 d . . . . .
C10 C 0.59619(17) 0.67700(11) 0.24530(10) 0.0432(3) Uani 1 1 d . . . . .
H10B H 0.514086 0.617653 0.255798 0.052 Uiso 1 1 calc R U . . .
H10A H 0.664010 0.646340 0.239046 0.052 Uiso 1 1 calc R U . . .
C11 C 0.66571(13) 0.86454(11) 0.44036(9) 0.0354(3) Uani 1 1 d . . . . .
H11 H 0.645091 0.899085 0.489588 0.042 Uiso 1 1 calc R U . . .
O3 O 0.15215(10) 0.61904(7) 0.01590(6) 0.03391(19) Uani 1 1 d . . . . .
O4 O 0.07798(12) 0.50833(8) -0.11527(7) 0.0471(3) Uani 1 1 d . . . . .
N5 N 0.09524(12) 0.74058(9) 0.37570(8) 0.0377(2) Uani 1 1 d . . . . .
N6 N 0.19604(10) 0.83308(8) 0.36683(7) 0.02785(19) Uani 1 1 d . . . . .
N7 N 0.18883(11) 0.92189(8) 0.40328(7) 0.0292(2) Uani 1 1 d . . . . .
N8 N 0.07766(10) 0.88817(8) 0.43851(7) 0.02802(19) Uani 1 1 d . . . . .
C12 C 0.12869(14) 0.60161(10) -0.07817(8) 0.0327(2) Uani 1 1 d . . . . .
C13 C 0.17246(14) 0.69689(10) -0.13198(8) 0.0333(3) Uani 1 1 d . . . . .
H13 H 0.097607 0.693378 -0.182673 0.040 Uiso 1 1 calc R U . . .
C14 C 0.24673(14) 0.81213(10) -0.07588(8) 0.0330(3) Uani 1 1 d . . . . .
H14 H 0.223297 0.867776 -0.108011 0.040 Uiso 1 1 calc R U . . .
C15 C 0.23317(13) 0.81863(10) 0.02312(8) 0.0302(2) Uani 1 1 d . . . . .
C16 C 0.27262(15) 0.91765(11) 0.07933(9) 0.0366(3) Uani 1 1 d . . . . .
H16 H 0.286679 0.982102 0.051858 0.044 Uiso 1 1 calc R U . . .
C17 C 0.29169(15) 0.92324(11) 0.17541(9) 0.0367(3) Uani 1 1 d . . . . .
H17 H 0.319519 0.991085 0.212319 0.044 Uiso 1 1 calc R U . . .
C18 C 0.26944(13) 0.82812(11) 0.21670(8) 0.0308(2) Uani 1 1 d . . . . .
C19 C 0.21878(13) 0.72727(10) 0.16149(8) 0.0303(2) Uani 1 1 d . . . . .
H19 H 0.197399 0.662023 0.188540 0.036 Uiso 1 1 calc R U . . .
C20 C 0.20015(12) 0.72418(9) 0.06568(8) 0.0283(2) Uani 1 1 d . . . . .
C21 C 0.30725(13) 0.83538(12) 0.32098(8) 0.0339(3) Uani 1 1 d . . . . .
H21B H 0.331996 0.773908 0.336383 0.041 Uiso 1 1 calc R U . . .
H21A H 0.387646 0.903486 0.344971 0.041 Uiso 1 1 calc R U . . .
C22 C 0.02324(14) 0.77827(11) 0.42146(9) 0.0352(3) Uani 1 1 d . . . . .
H22 H -0.056791 0.733237 0.439880 0.042 Uiso 1 1 calc R U . . .
O5 O -0.13804(13) 0.91743(9) 1.03112(7) 0.0483(3) Uani 1 1 d . . . . .
O6 O -0.07601(16) 1.02020(11) 1.16624(9) 0.0712(4) Uani 1 1 d . . . . .
N9 N -0.03558(12) 0.76742(9) 0.69873(7) 0.0361(2) Uani 1 1 d . . . . .
N10 N -0.15285(11) 0.78033(8) 0.68595(6) 0.0289(2) Uani 1 1 d . . . . .
N11 N -0.15751(11) 0.85570(9) 0.63397(7) 0.0309(2) Uani 1 1 d . . . . .
N12 N -0.03662(11) 0.89615(8) 0.61061(6) 0.0288(2) Uani 1 1 d . . . . .
C23 C -0.09263(17) 0.93334(14) 1.12600(10) 0.0486(4) Uani 1 1 d . . . . .
C24 C -0.07093(17) 0.84381(16) 1.16729(10) 0.0503(4) Uani 1 1 d . . . . .
H24 H -0.036576 0.853240 1.231510 0.060 Uiso 1 1 calc R U . . .
C25 C -0.09792(16) 0.74872(15) 1.11753(10) 0.0465(3) Uani 1 1 d . . . . .
H25 H -0.084845 0.691651 1.146928 0.056 Uiso 1 1 calc R U . . .
C26 C -0.14737(14) 0.73288(12) 1.01822(9) 0.0368(3) Uani 1 1 d . . . . .
C27 C -0.17643(18) 0.63694(13) 0.96047(10) 0.0472(4) Uani 1 1 d . . . . .
H27 H -0.167339 0.576466 0.986160 0.057 Uiso 1 1 calc R U . . .
C28 C -0.21846(17) 0.62975(12) 0.86590(10) 0.0435(3) Uani 1 1 d . . . . .
H28 H -0.237939 0.564536 0.827438 0.052 Uiso 1 1 calc R U . . .
C29 C -0.23209(14) 0.71921(11) 0.82723(8) 0.0332(3) Uani 1 1 d . . . . .
C30 C -0.20642(15) 0.81425(11) 0.88340(9) 0.0372(3) Uani 1 1 d . . . . .
H30 H -0.217532 0.874064 0.857729 0.045 Uiso 1 1 calc R U . . .
C31 C -0.16392(14) 0.82031(11) 0.97843(9) 0.0346(3) Uani 1 1 d . . . . .
C32 C -0.27114(14) 0.71338(11) 0.72335(8) 0.0360(3) Uani 1 1 d . . . . .
H32B H -0.305743 0.636958 0.694648 0.043 Uiso 1 1 calc R U . . .
H32A H -0.344279 0.739730 0.708116 0.043 Uiso 1 1 calc R U . . .
C33 C 0.03547(14) 0.84207(11) 0.65110(9) 0.0344(3) Uani 1 1 d . . . . .
H33 H 0.125839 0.855684 0.646171 0.041 Uiso 1 1 calc R U . . .
B1 B 0.39679(18) 0.86036(15) 0.62975(13) 0.0448(4) Uani 1 1 d . . . . .
F1 F 0.49019(11) 0.82938(9) 0.68299(8) 0.0686(3) Uani 1 1 d . . . . .
F2 F 0.2688(9) 0.7722(7) 0.6134(7) 0.0497(11) Uani 0.60(3) 1 d . . P A 1
F3 F 0.4375(8) 0.8818(14) 0.5446(7) 0.104(3) Uani 0.60(3) 1 d . . P A 1
F4 F 0.3816(15) 0.9467(11) 0.6710(12) 0.095(3) Uani 0.60(3) 1 d . . P A 1
F3A F 0.4437(13) 0.9147(11) 0.5661(11) 0.102(3) Uani 0.40(3) 1 d . . P A 2
F4A F 0.379(2) 0.9342(16) 0.6946(9) 0.074(3) Uani 0.40(3) 1 d . . P A 2
F2A F 0.2775(16) 0.7726(12) 0.5956(14) 0.070(3) Uani 0.40(3) 1 d . . P A 2
N13 N 0.2241(2) 0.53505(15) 0.32056(13) 0.0738(5) Uani 1 1 d . . . B 2
C34 C -0.0127(3) 0.47644(17) 0.36302(16) 0.0773(6) Uani 1 1 d . . . B 2
H34A H -0.075917 0.486865 0.313267 0.116 Uiso 1 1 calc R U . B 2
H34B H -0.004990 0.520951 0.419746 0.116 Uiso 1 1 calc R U . B 2
H34C H -0.046185 0.399746 0.372218 0.116 Uiso 1 1 calc R U . B 2
C35 C 0.1198(3) 0.50877(14) 0.33898(12) 0.0590(5) Uani 1 1 d . . . B 2
N14 N 0.2679(2) 0.38284(15) 0.51912(14) 0.0780(5) Uani 1 1 d . . . C 2
C36 C 0.3905(2) 0.59366(17) 0.54510(16) 0.0766(6) Uani 1 1 d . . . C 2
H36C H 0.336150 0.624382 0.506042 0.115 Uiso 1 1 calc R U . C 2
H36B H 0.479600 0.615225 0.529021 0.115 Uiso 1 1 calc R U . C 2
H36A H 0.401552 0.620769 0.609650 0.115 Uiso 1 1 calc R U . C 2
C37 C 0.32200(18) 0.47501(16) 0.53105(12) 0.0535(4) Uani 1 1 d . . . C 2
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 18 -2 0.2089
1 -18 2 0.2058
-15 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 1_455 2_676 ?
N8 Fe1 N4 89.10(5) 2_576 2_676 ?
N8 Fe1 N4 89.10(5) . 1_455 ?
N8 Fe1 N4 90.90(5) . 2_676 ?
N8 Fe1 N4 90.90(5) 2_576 1_455 ?
N8 Fe1 N8 180.0 . 2_576 ?
N12 Fe1 N4 88.07(5) 2_576 2_676 ?
N12 Fe1 N4 88.07(5) . 1_455 ?
N12 Fe1 N4 91.93(5) 2_576 1_455 ?
N12 Fe1 N4 91.93(5) . 2_676 ?
N12 Fe1 N8 87.16(4) . . ?
N12 Fe1 N8 92.84(4) . 2_576 ?
N12 Fe1 N8 87.16(4) 2_576 2_576 ?
N12 Fe1 N8 92.84(4) 2_576 . ?
N12 Fe1 N12 180.0 . 2_576 ?
C1 O1 C9 121.55(11) . . ?
C11 N1 N2 101.75(11) . . ?
N1 N2 C10 123.54(12) . . ?
N3 N2 N1 114.42(10) . . ?
N3 N2 C10 122.03(12) . . ?
N2 N3 N4 105.47(10) . . ?
N3 N4 Fe1 118.00(8) . 1_655 ?
N3 N4 C11 106.50(10) . . ?
C11 N4 Fe1 134.46(8) . 1_655 ?
O1 C1 C2 117.97(11) . . ?
O2 C1 O1 117.01(14) . . ?
O2 C1 C2 124.99(14) . . ?
C1 C2 H2 110.1 . . ?
C1 C2 C3 118.19(12) . . ?
C1 C2 C13 117.20(11) . . ?
C3 C2 H2 110.1 . . ?
C3 C2 C13 89.46(10) . . ?
C13 C2 H2 110.1 . . ?
C2 C3 H3 113.6 . . ?
C2 C3 C14 88.70(10) . . ?
C4 C3 C2 112.55(11) . . ?
C4 C3 H3 113.6 . . ?
C4 C3 C14 112.56(10) . . ?
C14 C3 H3 113.6 . . ?
C5 C4 C3 121.62(11) . . ?
C9 C4 C3 121.24(11) . . ?
C9 C4 C5 116.50(12) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.10(12) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.75(12) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 119.41(12) . . ?
C6 C7 C10 123.04(11) . . ?
C8 C7 C10 117.54(12) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.29(12) . . ?
C9 C8 H8 120.4 . . ?
C4 C9 O1 122.50(11) . . ?
C8 C9 O1 114.90(11) . . ?
C8 C9 C4 122.59(11) . . ?
N2 C10 C7 112.60(11) . . ?
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 111.87(12) . . ?
N1 C11 H11 124.1 . . ?
N4 C11 H11 124.1 . . ?
C12 O3 C20 122.43(10) . . ?
C22 N5 N6 101.40(10) . . ?
N5 N6 C21 122.87(10) . . ?
N7 N6 N5 114.35(10) . . ?
N7 N6 C21 122.78(11) . . ?
N6 N7 N8 105.74(10) . . ?
N7 N8 Fe1 123.35(8) . . ?
N7 N8 C22 106.32(10) . . ?
C22 N8 Fe1 130.12(9) . . ?
O3 C12 C13 120.05(11) . . ?
O4 C12 O3 117.82(11) . . ?
O4 C12 C13 122.05(11) . . ?
C2 C13 H13 112.0 . . ?
C12 C13 C2 112.10(11) . . ?
C12 C13 H13 112.0 . . ?
C12 C13 C14 117.13(10) . . ?
C14 C13 C2 89.87(10) . . ?
C14 C13 H13 112.0 . . ?
C3 C14 H14 111.8 . . ?
C13 C14 C3 88.89(10) . . ?
C13 C14 H14 111.8 . . ?
C15 C14 C3 115.55(10) . . ?
C15 C14 C13 115.07(10) . . ?
C15 C14 H14 111.8 . . ?
C16 C15 C14 122.80(11) . . ?
C20 C15 C14 119.08(11) . . ?
C20 C15 C16 117.36(11) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.32(12) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.80(12) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C21 119.98(12) . . ?
C19 C18 C17 119.70(11) . . ?
C19 C18 C21 120.24(12) . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 119.06(11) . . ?
C20 C19 H19 120.5 . . ?
C15 C20 O3 122.70(10) . . ?
C15 C20 C19 122.28(11) . . ?
C19 C20 O3 114.94(10) . . ?
N6 C21 C18 112.79(10) . . ?
N6 C21 H21B 109.0 . . ?
N6 C21 H21A 109.0 . . ?
C18 C21 H21B 109.0 . . ?
C18 C21 H21A 109.0 . . ?
H21B C21 H21A 107.8 . . ?
N5 C22 N8 112.19(12) . . ?
N5 C22 H22 123.9 . . ?
N8 C22 H22 123.9 . . ?
C31 O5 C23 121.56(12) . . ?
C33 N9 N10 101.45(10) . . ?
N9 N10 C32 123.62(10) . . ?
N11 N10 N9 114.62(10) . . ?
N11 N10 C32 121.72(11) . . ?
N10 N11 N12 105.29(10) . . ?
N11 N12 Fe1 121.45(8) . . ?
N11 N12 C33 106.56(10) . . ?
C33 N12 Fe1 130.36(9) . . ?
O5 C23 C24 116.88(14) . . ?
O6 C23 O5 116.57(16) . . ?
O6 C23 C24 126.55(15) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 C23 122.24(14) . . ?
C25 C24 H24 118.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.11(14) . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 124.13(13) . . ?
C31 C26 C25 117.45(14) . . ?
C31 C26 C27 118.41(12) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.60(13) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.04(14) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C32 120.05(12) . . ?
C30 C29 C28 120.26(12) . . ?
C30 C29 C32 119.66(11) . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 119.00(12) . . ?
C31 C30 H30 120.5 . . ?
O5 C31 C26 121.71(12) . . ?
O5 C31 C30 116.62(12) . . ?
C30 C31 C26 121.67(13) . . ?
N10 C32 C29 110.71(11) . . ?
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 112.08(12) . . ?
N9 C33 H33 124.0 . . ?
N12 C33 H33 124.0 . . ?
F1 B1 F2 108.1(3) . . ?
F1 B1 F3 107.6(4) . . ?
F1 B1 F4A 102.2(8) . . ?
F2 B1 F3 109.1(6) . . ?
F4 B1 F1 113.8(7) . . ?
F4 B1 F2 106.6(7) . . ?
F4 B1 F3 111.4(6) . . ?
F3A B1 F1 113.0(6) . . ?
F3A B1 F4A 106.8(9) . . ?
F3A B1 F2A 111.9(9) . . ?
F2A B1 F1 111.1(6) . . ?
F2A B1 F4A 111.4(11) . . ?
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 179.4(2) . . ?
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 179.2(2) . . ?
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 2.2078(14) 1_455 ?
Fe1 N4 2.2078(14) 2_676 ?
Fe1 N8 2.1915(11) . ?
Fe1 N8 2.1915(11) 2_576 ?
Fe1 N12 2.1874(11) . ?
Fe1 N12 2.1874(11) 2_576 ?
O1 C1 1.3690(17) . ?
O1 C9 1.4016(15) . ?
O2 C1 1.2003(16) . ?
N1 N2 1.3284(16) . ?
N1 C11 1.3206(18) . ?
N2 N3 1.3080(16) . ?
N2 C10 1.4629(17) . ?
N3 N4 1.3230(14) . ?
N4 C11 1.3483(17) . ?
C1 C2 1.497(2) . ?
C2 H2 0.9900 . ?
C2 C3 1.5487(19) . ?
C2 C13 1.573(2) . ?
C3 H3 0.9900 . ?
C3 C4 1.4979(18) . ?
C3 C14 1.596(2) . ?
C4 C5 1.3941(18) . ?
C4 C9 1.3911(18) . ?
C5 H5 0.9400 . ?
C5 C6 1.3825(19) . ?
C6 H6 0.9400 . ?
C6 C7 1.3901(18) . ?
C7 C8 1.3927(18) . ?
C7 C10 1.5131(19) . ?
C8 H8 0.9400 . ?
C8 C9 1.3821(18) . ?
C10 H10B 0.9800 . ?
C10 H10A 0.9800 . ?
C11 H11 0.9400 . ?
O3 C12 1.3580(15) . ?
O3 C20 1.4023(15) . ?
O4 C12 1.2012(16) . ?
N5 N6 1.3273(16) . ?
N5 C22 1.3233(16) . ?
N6 N7 1.3056(14) . ?
N6 C21 1.4675(15) . ?
N7 N8 1.3198(14) . ?
N8 C22 1.3413(17) . ?
C12 C13 1.4979(18) . ?
C13 H13 0.9900 . ?
C13 C14 1.5404(18) . ?
C14 H14 0.9900 . ?
C14 C15 1.4932(17) . ?
C15 C16 1.3905(18) . ?
C15 C20 1.3869(17) . ?
C16 H16 0.9400 . ?
C16 C17 1.3910(19) . ?
C17 H17 0.9400 . ?
C17 C18 1.3912(19) . ?
C18 C19 1.3887(18) . ?
C18 C21 1.5114(17) . ?
C19 H19 0.9400 . ?
C19 C20 1.3897(16) . ?
C21 H21B 0.9800 . ?
C21 H21A 0.9800 . ?
C22 H22 0.9400 . ?
O5 C23 1.3787(18) . ?
O5 C31 1.3745(17) . ?
O6 C23 1.203(2) . ?
N9 N10 1.3279(15) . ?
N9 C33 1.3224(17) . ?
N10 N11 1.3075(14) . ?
N10 C32 1.4689(17) . ?
N11 N12 1.3240(15) . ?
N12 C33 1.3430(16) . ?
C23 C24 1.447(2) . ?
C24 H24 0.9400 . ?
C24 C25 1.329(2) . ?
C25 H25 0.9400 . ?
C25 C26 1.4463(19) . ?
C26 C27 1.391(2) . ?
C26 C31 1.3900(19) . ?
C27 H27 0.9400 . ?
C27 C28 1.378(2) . ?
C28 H28 0.9400 . ?
C28 C29 1.3956(19) . ?
C29 C30 1.3779(19) . ?
C29 C32 1.5088(17) . ?
C30 H30 0.9400 . ?
C30 C31 1.3874(18) . ?
C32 H32B 0.9800 . ?
C32 H32A 0.9800 . ?
C33 H33 0.9400 . ?
B1 F1 1.377(2) . ?
B1 F2 1.402(10) . ?
B1 F3 1.408(7) . ?
B1 F4 1.347(12) . ?
B1 F3A 1.272(11) . ?
B1 F4A 1.418(15) . ?
B1 F2A 1.358(16) . ?
N13 C35 1.133(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C34 C35 1.442(3) . ?
N14 C37 1.127(2) . ?
C36 H36C 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 C37 1.450(3) . ?
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 -167.36(9) 1_655 . . . ?
Fe1 N8 C22 N5 174.26(9) . . . . ?
Fe1 N12 C33 N9 -164.55(9) . . . . ?
O1 C1 C2 C3 27.67(19) . . . . ?
O1 C1 C2 C13 -77.60(17) . . . . ?
O2 C1 C2 C3 -154.37(16) . . . . ?
O2 C1 C2 C13 100.36(18) . . . . ?
N1 N2 N3 N4 0.23(14) . . . . ?
N1 N2 C10 C7 93.27(16) . . . . ?
N2 N1 C11 N4 -0.11(15) . . . . ?
N2 N3 N4 Fe1 169.74(7) . . . 1_655 ?
N2 N3 N4 C11 -0.28(13) . . . . ?
N3 N2 C10 C7 -85.57(16) . . . . ?
N3 N4 C11 N1 0.26(15) . . . . ?
C1 O1 C9 C4 -7.8(2) . . . . ?
C1 O1 C9 C8 172.64(13) . . . . ?
C1 C2 C3 C4 -19.96(17) . . . . ?
C1 C2 C3 C14 -133.92(12) . . . . ?
C1 C2 C13 C12 15.84(15) . . . . ?
C1 C2 C13 C14 135.26(11) . . . . ?
C2 C3 C4 C5 -170.89(11) . . . . ?
C2 C3 C4 C9 -0.38(17) . . . . ?
C2 C3 C14 C13 13.30(9) . . . . ?
C2 C3 C14 C15 130.72(11) . . . . ?
C2 C13 C14 C3 -13.09(8) . . . . ?
C2 C13 C14 C15 -130.95(11) . . . . ?
C3 C2 C13 C12 -105.92(11) . . . . ?
C3 C2 C13 C14 13.50(9) . . . . ?
C3 C4 C5 C6 165.62(12) . . . . ?
C3 C4 C9 O1 14.94(19) . . . . ?
C3 C4 C9 C8 -165.55(12) . . . . ?
C3 C14 C15 C16 89.94(15) . . . . ?
C3 C14 C15 C20 -79.76(15) . . . . ?
C4 C3 C14 C13 -100.65(11) . . . . ?
C4 C3 C14 C15 16.77(15) . . . . ?
C4 C5 C6 C7 0.6(2) . . . . ?
C5 C4 C9 O1 -174.08(12) . . . . ?
C5 C4 C9 C8 5.43(19) . . . . ?
C5 C6 C7 C8 4.3(2) . . . . ?
C5 C6 C7 C10 -174.20(13) . . . . ?
C6 C7 C8 C9 -4.2(2) . . . . ?
C6 C7 C10 N2 -0.5(2) . . . . ?
C7 C8 C9 O1 178.75(12) . . . . ?
C7 C8 C9 C4 -0.8(2) . . . . ?
C8 C7 C10 N2 -179.03(12) . . . . ?
C9 O1 C1 O2 168.09(14) . . . . ?
C9 O1 C1 C2 -13.8(2) . . . . ?
C9 C4 C5 C6 -5.32(19) . . . . ?
C10 N2 N3 N4 179.17(11) . . . . ?
C10 C7 C8 C9 174.38(13) . . . . ?
C11 N1 N2 N3 -0.08(15) . . . . ?
C11 N1 N2 C10 -179.00(12) . . . . ?
O3 C12 C13 C2 103.34(14) . . . . ?
O3 C12 C13 C14 1.49(19) . . . . ?
O4 C12 C13 C2 -73.33(17) . . . . ?
O4 C12 C13 C14 -175.18(13) . . . . ?
N5 N6 N7 N8 -0.10(13) . . . . ?
N5 N6 C21 C18 83.64(15) . . . . ?
N6 N5 C22 N8 0.50(15) . . . . ?
N6 N7 N8 Fe1 -174.88(7) . . . . ?
N6 N7 N8 C22 0.40(13) . . . . ?
N7 N6 C21 C18 -97.18(14) . . . . ?
N7 N8 C22 N5 -0.59(15) . . . . ?
C12 O3 C20 C15 -2.99(18) . . . . ?
C12 O3 C20 C19 -179.91(11) . . . . ?
C12 C13 C14 C3 101.84(12) . . . . ?
C12 C13 C14 C15 -16.01(17) . . . . ?
C13 C2 C3 C4 100.94(11) . . . . ?
C13 C2 C3 C14 -13.02(8) . . . . ?
C13 C14 C15 C16 -168.52(12) . . . . ?
C13 C14 C15 C20 21.78(17) . . . . ?
C14 C3 C4 C5 -72.50(15) . . . . ?
C14 C3 C4 C9 98.02(14) . . . . ?
C14 C15 C16 C17 -163.48(13) . . . . ?
C14 C15 C20 O3 -13.16(18) . . . . ?
C14 C15 C20 C19 163.54(12) . . . . ?
C15 C16 C17 C18 -0.8(2) . . . . ?
C16 C15 C20 O3 176.59(12) . . . . ?
C16 C15 C20 C19 -6.72(19) . . . . ?
C16 C17 C18 C19 -4.7(2) . . . . ?
C16 C17 C18 C21 172.14(12) . . . . ?
C17 C18 C19 C20 4.40(18) . . . . ?
C17 C18 C21 N6 88.62(15) . . . . ?
C18 C19 C20 O3 178.35(11) . . . . ?
C18 C19 C20 C15 1.41(19) . . . . ?
C19 C18 C21 N6 -94.57(14) . . . . ?
C20 O3 C12 O4 -174.54(12) . . . . ?
C20 O3 C12 C13 8.66(18) . . . . ?
C20 C15 C16 C17 6.4(2) . . . . ?
C21 N6 N7 N8 -179.35(10) . . . . ?
C21 C18 C19 C20 -172.42(11) . . . . ?
C22 N5 N6 N7 -0.24(14) . . . . ?
C22 N5 N6 C21 179.00(11) . . . . ?
O5 C23 C24 C25 -2.5(2) . . . . ?
O6 C23 C24 C25 176.93(18) . . . . ?
N9 N10 N11 N12 -0.20(14) . . . . ?
N9 N10 C32 C29 56.25(16) . . . . ?
N10 N9 C33 N12 -0.82(14) . . . . ?
N10 N11 N12 Fe1 166.58(7) . . . . ?
N10 N11 N12 C33 -0.32(13) . . . . ?
N11 N10 C32 C29 -126.26(12) . . . . ?
N11 N12 C33 N9 0.75(15) . . . . ?
C23 O5 C31 C26 0.9(2) . . . . ?
C23 O5 C31 C30 -178.67(13) . . . . ?
C23 C24 C25 C26 1.7(2) . . . . ?
C24 C25 C26 C27 179.06(15) . . . . ?
C24 C25 C26 C31 0.4(2) . . . . ?
C25 C26 C27 C28 -177.59(15) . . . . ?
C25 C26 C31 O5 -1.7(2) . . . . ?
C25 C26 C31 C30 177.81(13) . . . . ?
C26 C27 C28 C29 0.1(2) . . . . ?
C27 C26 C31 O5 179.58(14) . . . . ?
C27 C26 C31 C30 -0.9(2) . . . . ?
C27 C28 C29 C30 -1.3(2) . . . . ?
C27 C28 C29 C32 176.89(14) . . . . ?
C28 C29 C30 C31 1.5(2) . . . . ?
C28 C29 C32 N10 -106.35(15) . . . . ?
C29 C30 C31 O5 179.19(12) . . . . ?
C29 C30 C31 C26 -0.3(2) . . . . ?
C30 C29 C32 N10 71.90(16) . . . . ?
C31 O5 C23 O6 -178.29(15) . . . . ?
C31 O5 C23 C24 1.2(2) . . . . ?
C31 C26 C27 C28 1.1(2) . . . . ?
C32 N10 N11 N12 -177.90(10) . . . . ?
C32 C29 C30 C31 -176.77(12) . . . . ?
C33 N9 N10 N11 0.63(14) . . . . ?
C33 N9 N10 C32 178.28(11) . . . . ?
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
-0.5301 17.5758 -2.3480 0.2073 -0.4852 0.8495
0.6710 -17.6360 2.3331 -0.2104 0.4925 -0.8445
-14.5712 2.0275 2.1180 0.2629 -0.6418 -0.7204
14.4922 -1.6907 -2.1516 -0.2578 0.6297 0.7328
-0.4500 0.2803 -20.2177 -0.8760 -0.4775 -0.0678
0.0104 -0.9609 20.4364 0.8778 0.4789 0.0091
0.0000 -0.0002 0.9992 0.0437 0.0223 0.0028
