#------------------------------------------------------------------------------
#$Date: 2022-02-19 01:15:19 +0200 (Sat, 19 Feb 2022) $
#$Revision: 273036 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/63/1566385.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_1566385
loop_
_publ_author_name
'Birchall, Lee'
'Truccolo, Giada'
'Jackson, Lewis'
'Shepherd, Helena Jane'
_publ_section_title
;
 Co-crystallisation as a Modular Approach to the Discovery of
 Spin-Crossover Materials
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04956A
_journal_year                    2022
_chemical_formula_moiety         'C22 H18 Fe N10, 2(B F4), 2(C10 H8 N4)'
_chemical_formula_sum            'C42 H34 B2 F8 Fe N18'
_chemical_formula_weight         1020.34
_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             2021-08-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                92.684(4)
_cell_angle_beta                 100.135(4)
_cell_angle_gamma                94.567(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8200(4)
_cell_length_b                   10.0724(4)
_cell_length_c                   22.5535(12)
_cell_measurement_reflns_used    5067
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      71.8250
_cell_measurement_theta_min      4.3630
_cell_volume                     2184.80(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  31.00   1.00    2.00    --  -42.28  57.00 -90.00  101
  2  ω    -92.00  -2.00   1.00    2.00    --  -42.28 125.00  30.00   90
  3  ω    -62.00  31.00   1.00    2.00    --  -42.28  57.00 150.00   93
  4  ω    -71.00  34.00   1.00    2.00    --  -42.28  77.00   0.00  105
  5  ω     88.00 126.00   1.00    8.00    --  103.72 -30.00 120.00   38
  6  ω     37.00  70.00   1.00    8.00    --  103.72 -94.00  90.00   33
  7  ω    100.00 130.00   1.00    8.00    --  103.72 -30.00 -30.00   30
  8  ω     90.00 115.00   1.00    8.00    --  103.72-125.00-180.00   25
  9  ω     36.00  63.00   1.00    8.00    --  103.72 -30.00 120.00   27
 10  ω     60.00 114.00   1.00    8.00    --  103.72-125.00 -30.00   54
 11  ω     94.00 134.00   1.00    8.00    --  103.72 125.00 120.00   40
 12  ω     79.00 176.00   1.00    8.00    --  103.72  45.00 -60.00   97
 13  ω     92.00 117.00   1.00    8.00    --  103.72-125.00 -60.00   25
 14  ω     90.00 177.00   1.00    8.00    --  103.72  45.00-150.00   87
 15  ω     34.00  68.00   1.00    8.00    --  103.72-125.00 -60.00   34
 16  ω     43.00 109.00   1.00    8.00    --  103.72 -94.00  30.00   66
 17  ω     97.00 122.00   1.00    8.00    --  103.72 125.00-120.00   25
 18  ω    117.00 172.00   1.00    8.00    --  103.72 125.00  90.00   55
 19  ω     28.00  77.00   1.00    8.00    --  103.72 -30.00 -30.00   49
 20  ω     28.00 135.00   1.00    8.00    --  103.72 -77.00 120.00  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0191905000
_diffrn_orient_matrix_UB_12      0.0066215000
_diffrn_orient_matrix_UB_13      -0.0661688000
_diffrn_orient_matrix_UB_21      0.0803049000
_diffrn_orient_matrix_UB_22      0.1386301000
_diffrn_orient_matrix_UB_23      0.0151192000
_diffrn_orient_matrix_UB_31      0.1370591000
_diffrn_orient_matrix_UB_32      -0.0661163000
_diffrn_orient_matrix_UB_33      0.0150533000
_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  0.0379
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15714
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.966
_diffrn_reflns_theta_min         3.990
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.568
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.051
_refine_diff_density_max         1.579
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8279
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1104P)²+2.1312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7005
_reflns_number_total             8279
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04956a1.cif
_cod_data_source_block           ltb-115-002y_110_red_ref
_cod_original_cell_volume        2184.79(17)
_cod_database_code               1566385
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'Fe C42 H34 N18 B2 F8'
_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.
;
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 F6-B2 \\sim F7-B2 \\sim F8-B2 \\sim F5-B2
 with sigma of 0.002
 F6-F7 \\sim F8-F5
 with sigma of 0.002
3. Rigid body (RIGU) restrains
 F6, F8, B2, F7, F5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N10(H10), N5(H5), N6(H6), C18(H18), C30(H30), C2(H2), C16(H16),
 C29(H29), C31(H31), C13(H13), C1(H1a), C7(H7), C22(H22), C32(H32), C17(H17),
 C6(H6a), C21(H21), C5(H5a), C35(H35), C39(H39), C42(H42), C10(H10a), C40(H40),
 C11(H11), C41(H41), C25(H25), C12(H12), C23(H23), C36(H36), C33(H33), C24(H24),
  C34(H34), C26(H26)
;
_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 1.282
_oxdiff_exptl_absorpt_empirical_full_min 0.825
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 0.51068(5) 0.77499(5) 0.75174(2) 0.02596(16) Uani 1 1 d . . . . .
F4 F 0.9475(3) 0.8421(3) 0.49841(13) 0.0580(7) Uani 1 1 d . . . . .
F1 F 0.7368(3) 0.7341(3) 0.46079(13) 0.0543(7) Uani 1 1 d . . . . .
F2 F 0.8537(3) 0.6832(3) 0.55191(13) 0.0604(7) Uani 1 1 d . . . . .
F3 F 0.9290(3) 0.6239(3) 0.46525(16) 0.0634(8) Uani 1 1 d . . . . .
N8 N 0.6129(3) 0.7186(3) 0.82723(13) 0.0276(6) Uani 1 1 d . . . . .
N4 N 0.3439(3) 0.6422(3) 0.73162(14) 0.0314(6) Uani 1 1 d . . . . .
N2 N 0.6359(3) 0.9366(3) 0.74240(14) 0.0309(6) Uani 1 1 d . . . . .
N1 N 0.7560(3) 0.9995(3) 0.77161(15) 0.0339(7) Uani 1 1 d . . . . .
H1 H 0.8104 0.9675 0.8005 0.041 Uiso 1 1 calc R U . . .
N10 N 0.3341(3) 0.9677(3) 0.81240(15) 0.0342(7) Uani 1 1 d . . . . .
H10 H 0.2817 0.9908 0.7806 0.041 Uiso 1 1 calc R U . . .
N7 N 0.6319(3) 0.6469(3) 0.72127(14) 0.0318(6) Uani 1 1 d . . . . .
N9 N 0.4294(3) 0.8779(3) 0.81262(14) 0.0307(6) Uani 1 1 d . . . . .
N3 N 0.4068(3) 0.8477(3) 0.68028(14) 0.0297(6) Uani 1 1 d . . . . .
N14 N 0.4399(3) 0.4005(3) 0.84489(17) 0.0383(7) Uani 1 1 d . . . . .
N5 N 0.2903(3) 0.5348(3) 0.75533(16) 0.0358(7) Uani 1 1 d . . . . .
H5 H 0.3288 0.5011 0.7877 0.043 Uiso 1 1 calc R U . . .
N13 N 0.7171(3) 0.2176(3) 0.97200(16) 0.0361(7) Uani 1 1 d . . . . .
N17 N 0.1958(3) 0.7645(3) 0.42277(15) 0.0368(7) Uani 1 1 d . . . . .
N18 N 0.4985(3) 0.6606(4) 0.56364(15) 0.0410(8) Uani 1 1 d . . . . .
N6 N 0.6585(3) 0.6009(3) 0.66823(15) 0.0377(7) Uani 1 1 d . . . . .
H6 H 0.6186 0.6238 0.6336 0.045 Uiso 1 1 calc R U . . .
N12 N 0.7515(3) 0.2836(4) 1.02108(17) 0.0417(8) Uani 1 1 d . . . . .
N16 N 0.1847(4) 0.8882(3) 0.42222(16) 0.0401(7) Uani 1 1 d . . . . .
N11 N 1.0424(4) 0.1242(4) 1.15175(17) 0.0451(8) Uani 1 1 d . . . . .
C3 C 0.5816(4) 1.0201(4) 0.70127(16) 0.0311(7) Uani 1 1 d . . . . .
C15 C 0.7068(3) 0.6269(3) 0.82633(17) 0.0303(7) Uani 1 1 d . . . . .
C20 C 0.4885(4) 0.8703(4) 0.87052(17) 0.0321(7) Uani 1 1 d . . . . .
C14 C 0.7159(4) 0.5872(3) 0.76469(17) 0.0312(7) Uani 1 1 d . . . . .
C19 C 0.5944(4) 0.7759(3) 0.88040(16) 0.0300(7) Uani 1 1 d . . . . .
C9 C 0.2526(4) 0.6629(4) 0.68194(17) 0.0320(7) Uani 1 1 d . . . . .
N15 N -0.1241(4) 0.9949(4) 0.28454(17) 0.0513(10) Uani 1 1 d . . . . .
C4 C 0.4502(4) 0.9685(4) 0.66328(17) 0.0315(7) Uani 1 1 d . . . . .
C8 C 0.2860(4) 0.7823(4) 0.65161(17) 0.0316(7) Uani 1 1 d . . . . .
C28 C 0.6197(4) 0.2802(4) 0.92979(18) 0.0337(8) Uani 1 1 d . . . . .
C18 C 0.6701(4) 0.7425(4) 0.93439(18) 0.0359(8) Uani 1 1 d . . . . .
H18 H 0.6591 0.7846 0.9706 0.043 Uiso 1 1 calc R U . . .
C30 C 0.6189(4) 0.2536(4) 0.86949(19) 0.0371(8) Uani 1 1 d . . . . .
H30 H 0.6774 0.1945 0.8567 0.045 Uiso 1 1 calc R U . . .
C2 C 0.6701(4) 1.1377(4) 0.70498(19) 0.0379(8) Uani 1 1 d . . . . .
H2 H 0.6572 1.2118 0.6822 0.046 Uiso 1 1 calc R U . . .
C16 C 0.7819(4) 0.5865(4) 0.87923(18) 0.0347(8) Uani 1 1 d . . . . .
H16 H 0.8437 0.5215 0.8781 0.042 Uiso 1 1 calc R U . . .
C29 C 0.5254(4) 0.3628(4) 0.9478(2) 0.0382(8) Uani 1 1 d . . . . .
H29 H 0.5219 0.3794 0.9884 0.046 Uiso 1 1 calc R U . . .
C31 C 0.4374(4) 0.4192(4) 0.9033(2) 0.0397(9) Uani 1 1 d . . . . .
H31 H 0.3728 0.4731 0.9148 0.048 Uiso 1 1 calc R U . . .
C38 C 0.3028(4) 0.7316(4) 0.46994(18) 0.0349(8) Uani 1 1 d . . . . .
C13 C 0.7965(4) 0.5018(4) 0.7373(2) 0.0402(9) Uani 1 1 d . . . . .
H13 H 0.8625 0.4487 0.7562 0.048 Uiso 1 1 calc R U . . .
C1 C 0.7802(4) 1.1192(4) 0.74985(19) 0.0388(8) Uani 1 1 d . . . . .
H1A H 0.8580 1.1792 0.7628 0.047 Uiso 1 1 calc R U . . .
C7 C 0.2071(4) 0.8344(4) 0.60217(17) 0.0365(8) Uani 1 1 d . . . . .
H7 H 0.1265 0.7869 0.5813 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3327(4) 1.0156(4) 0.86842(19) 0.0386(8) Uani 1 1 d . . . . .
H22 H 0.2756 1.0785 0.8792 0.046 Uiso 1 1 calc R U . . .
C32 C 0.5288(4) 0.3170(4) 0.8283(2) 0.0386(8) Uani 1 1 d . . . . .
H32 H 0.5296 0.3012 0.7874 0.046 Uiso 1 1 calc R U . . .
C17 C 0.7634(4) 0.6448(4) 0.93395(18) 0.0375(8) Uani 1 1 d . . . . .
H17 H 0.8127 0.6189 0.9700 0.045 Uiso 1 1 calc R U . . .
C37 C 0.0748(4) 0.9191(4) 0.37594(18) 0.0393(9) Uani 1 1 d . . . . .
C6 C 0.2509(4) 0.9584(4) 0.58457(17) 0.0381(9) Uani 1 1 d . . . . .
H6A H 0.1990 0.9950 0.5518 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4295(4) 0.9565(4) 0.90741(19) 0.0393(9) Uani 1 1 d . . . . .
H21 H 0.4513 0.9704 0.9492 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3725(4) 1.0281(4) 0.61593(17) 0.0361(8) Uani 1 1 d . . . . .
H5A H 0.4010 1.1127 0.6054 0.043 Uiso 1 1 calc R U . . .
C35 C -0.0376(4) 0.8310(5) 0.3529(2) 0.0449(10) Uani 1 1 d . . . . .
H35 H -0.0486 0.7468 0.3676 0.054 Uiso 1 1 calc R U . . .
C39 C 0.2813(4) 0.6120(4) 0.49554(19) 0.0394(9) Uani 1 1 d . . . . .
H39 H 0.2025 0.5540 0.4813 0.047 Uiso 1 1 calc R U . . .
C42 C 0.5191(4) 0.7726(4) 0.5364(2) 0.0430(9) Uani 1 1 d . . . . .
H42 H 0.6018 0.8259 0.5494 0.052 Uiso 1 1 calc R U . . .
C10 C 0.1399(4) 0.5664(4) 0.6737(2) 0.0431(9) Uani 1 1 d . . . . .
H10A H 0.0629 0.5577 0.6428 0.052 Uiso 1 1 calc R U . . .
C27 C 0.8512(4) 0.2246(4) 1.0640(2) 0.0416(9) Uani 1 1 d . . . . .
C40 C 0.4244(4) 0.8140(4) 0.4898(2) 0.0403(9) Uani 1 1 d . . . . .
H40 H 0.4412 0.8941 0.4724 0.048 Uiso 1 1 calc R U . . .
C11 C 0.1680(4) 0.4871(4) 0.7215(2) 0.0443(9) Uani 1 1 d . . . . .
H11 H 0.1121 0.4132 0.7291 0.053 Uiso 1 1 calc R U . . .
C41 C 0.3806(4) 0.5809(4) 0.54309(18) 0.0391(8) Uani 1 1 d . . . . .
H41 H 0.3658 0.5019 0.5617 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8743(4) 0.2789(4) 1.1221(2) 0.0419(9) Uani 1 1 d . . . . .
H25 H 0.8263 0.3496 1.1327 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7558(4) 0.5144(4) 0.6766(2) 0.0435(9) Uani 1 1 d . . . . .
H12 H 0.7903 0.4699 0.6461 0.052 Uiso 1 1 calc R U . . .
C23 C 0.9708(4) 0.2257(4) 1.1644(2) 0.0429(9) Uani 1 1 d . . . . .
H23 H 0.9867 0.2626 1.2038 0.051 Uiso 1 1 calc R U . . .
C36 C 0.0866(5) 1.0484(4) 0.3553(2) 0.0460(10) Uani 1 1 d . . . . .
H36 H 0.1606 1.1101 0.3719 0.055 Uiso 1 1 calc R U . . .
C33 C -0.1350(5) 0.8729(5) 0.3062(2) 0.0512(11) Uani 1 1 d . . . . .
H33 H -0.2109 0.8137 0.2892 0.061 Uiso 1 1 calc R U . . .
C24 C 1.0173(5) 0.0723(6) 1.0953(2) 0.0615(14) Uani 1 1 d . . . . .
H24 H 1.0654 0.0005 1.0860 0.074 Uiso 1 1 calc R U . . .
C34 C -0.0148(5) 1.0796(5) 0.3100(2) 0.0494(10) Uani 1 1 d . . . . .
H34 H -0.0079 1.1647 0.2960 0.059 Uiso 1 1 calc R U . . .
C26 C 0.9234(5) 0.1191(6) 1.0496(2) 0.0638(15) Uani 1 1 d . . . . .
H26 H 0.9094 0.0807 1.0104 0.077 Uiso 1 1 calc R U . . .
B1 B 0.8667(5) 0.7218(5) 0.4943(2) 0.0418(10) Uani 1 1 d . . . . .
F8 F 0.1643(3) 0.2475(3) 0.92127(12) 0.0602(7) Uani 1 1 d D U . . .
F7 F -0.0640(3) 0.2538(4) 0.88199(19) 0.0904(12) Uani 1 1 d D U . . .
F5 F 0.0910(5) 0.2494(7) 0.82341(17) 0.136(2) Uani 1 1 d D U . . .
B2 B 0.0685(2) 0.2914(3) 0.87817(15) 0.0511(12) Uani 1 1 d D U . . .
F6 F 0.0883(5) 0.4250(4) 0.8790(4) 0.203(4) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 5 -2 0.0828
0 0 -14 0.0375
0 0 14 0.0037
5 -3 -9 0.1123
-5 3 6 0.1656
-1 -6 2 0.0631
-5 -4 1 0.1071
-6 1 0 0.1158
3 -6 2 0.0996
6 0 0 0.1108
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
N8 Fe1 N4 104.19(12) . . ?
N8 Fe1 N2 98.70(12) . . ?
N8 Fe1 N7 78.72(12) . . ?
N8 Fe1 N9 78.45(12) . . ?
N8 Fe1 N3 174.53(12) . . ?
N4 Fe1 N2 157.06(13) . . ?
N7 Fe1 N4 91.81(12) . . ?
N7 Fe1 N2 94.11(12) . . ?
N9 Fe1 N4 93.05(13) . . ?
N9 Fe1 N2 90.03(13) . . ?
N9 Fe1 N7 157.16(13) . . ?
N3 Fe1 N4 78.53(13) . . ?
N3 Fe1 N2 78.53(13) . . ?
N3 Fe1 N7 106.09(12) . . ?
N3 Fe1 N9 96.75(12) . . ?
C15 N8 Fe1 120.2(2) . . ?
C19 N8 Fe1 119.6(2) . . ?
C19 N8 C15 120.1(3) . . ?
N5 N4 Fe1 137.9(2) . . ?
N5 N4 C9 106.2(3) . . ?
C9 N4 Fe1 115.8(2) . . ?
N1 N2 Fe1 137.7(3) . . ?
N1 N2 C3 106.1(3) . . ?
C3 N2 Fe1 115.3(2) . . ?
N2 N1 H1 124.4 . . ?
N2 N1 C1 111.1(3) . . ?
C1 N1 H1 124.4 . . ?
N9 N10 H10 124.7 . . ?
C22 N10 H10 124.7 . . ?
C22 N10 N9 110.6(3) . . ?
N6 N7 Fe1 138.2(3) . . ?
N6 N7 C14 106.5(3) . . ?
C14 N7 Fe1 115.3(2) . . ?
N10 N9 Fe1 137.2(3) . . ?
C20 N9 Fe1 116.2(2) . . ?
C20 N9 N10 106.2(3) . . ?
C4 N3 Fe1 119.6(2) . . ?
C8 N3 Fe1 119.6(3) . . ?
C8 N3 C4 120.5(3) . . ?
C31 N14 C32 117.9(3) . . ?
N4 N5 H5 124.7 . . ?
N4 N5 C11 110.7(3) . . ?
C11 N5 H5 124.7 . . ?
N12 N13 C28 112.6(3) . . ?
N16 N17 C38 112.5(3) . . ?
C42 N18 C41 118.1(4) . . ?
N7 N6 H6 124.7 . . ?
N7 N6 C12 110.6(3) . . ?
C12 N6 H6 124.7 . . ?
N13 N12 C27 113.9(3) . . ?
N17 N16 C37 111.8(3) . . ?
C24 N11 C23 117.3(4) . . ?
N2 C3 C4 114.9(3) . . ?
N2 C3 C2 109.9(3) . . ?
C2 C3 C4 135.1(3) . . ?
N8 C15 C14 110.3(3) . . ?
N8 C15 C16 121.3(3) . . ?
C16 C15 C14 128.4(3) . . ?
N9 C20 C19 114.6(3) . . ?
N9 C20 C21 109.9(3) . . ?
C21 C20 C19 135.5(4) . . ?
N7 C14 C15 115.5(3) . . ?
N7 C14 C13 109.4(3) . . ?
C13 C14 C15 135.0(4) . . ?
N8 C19 C20 110.6(3) . . ?
N8 C19 C18 120.9(3) . . ?
C18 C19 C20 128.4(3) . . ?
N4 C9 C8 115.1(3) . . ?
N4 C9 C10 110.3(3) . . ?
C10 C9 C8 134.4(4) . . ?
C34 N15 C33 117.6(4) . . ?
N3 C4 C3 110.6(3) . . ?
N3 C4 C5 121.1(3) . . ?
C5 C4 C3 128.4(4) . . ?
N3 C8 C9 110.8(3) . . ?
N3 C8 C7 120.8(4) . . ?
C7 C8 C9 128.2(3) . . ?
C30 C28 N13 117.6(3) . . ?
C30 C28 C29 119.8(4) . . ?
C29 C28 N13 122.5(4) . . ?
C19 C18 H18 120.4 . . ?
C19 C18 C17 119.2(4) . . ?
C17 C18 H18 120.4 . . ?
C28 C30 H30 120.9 . . ?
C28 C30 C32 118.2(4) . . ?
C32 C30 H30 120.9 . . ?
C3 C2 H2 127.7 . . ?
C1 C2 C3 104.7(3) . . ?
C1 C2 H2 127.7 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.9(3) . . ?
C17 C16 H16 120.6 . . ?
C28 C29 H29 121.2 . . ?
C31 C29 C28 117.6(4) . . ?
C31 C29 H29 121.2 . . ?
N14 C31 C29 123.5(4) . . ?
N14 C31 H31 118.3 . . ?
C29 C31 H31 118.3 . . ?
C39 C38 N17 116.8(3) . . ?
C39 C38 C40 120.3(4) . . ?
C40 C38 N17 122.8(4) . . ?
C14 C13 H13 127.8 . . ?
C12 C13 C14 104.4(4) . . ?
C12 C13 H13 127.8 . . ?
N1 C1 C2 108.1(3) . . ?
N1 C1 H1A 125.9 . . ?
C2 C1 H1A 125.9 . . ?
C8 C7 H7 120.6 . . ?
C6 C7 C8 118.8(4) . . ?
C6 C7 H7 120.6 . . ?
N10 C22 H22 125.7 . . ?
N10 C22 C21 108.5(3) . . ?
C21 C22 H22 125.7 . . ?
N14 C32 C30 122.8(4) . . ?
N14 C32 H32 118.6 . . ?
C30 C32 H32 118.6 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.5(4) . . ?
C16 C17 H17 120.3 . . ?
C35 C37 N16 123.2(4) . . ?
C35 C37 C36 120.8(4) . . ?
C36 C37 N16 116.0(4) . . ?
C7 C6 H6A 120.0 . . ?
C7 C6 C5 120.1(3) . . ?
C5 C6 H6A 120.0 . . ?
C20 C21 H21 127.6 . . ?
C22 C21 C20 104.8(3) . . ?
C22 C21 H21 127.6 . . ?
C4 C5 C6 118.5(4) . . ?
C4 C5 H5A 120.7 . . ?
C6 C5 H5A 120.7 . . ?
C37 C35 H35 121.4 . . ?
C37 C35 C33 117.1(4) . . ?
C33 C35 H35 121.4 . . ?
C38 C39 H39 121.1 . . ?
C38 C39 C41 117.8(4) . . ?
C41 C39 H39 121.1 . . ?
N18 C42 H42 118.3 . . ?
N18 C42 C40 123.4(4) . . ?
C40 C42 H42 118.3 . . ?
C9 C10 H10A 127.7 . . ?
C11 C10 C9 104.6(4) . . ?
C11 C10 H10A 127.7 . . ?
C25 C27 N12 116.6(4) . . ?
C25 C27 C26 119.6(4) . . ?
C26 C27 N12 123.8(4) . . ?
C38 C40 H40 121.2 . . ?
C42 C40 C38 117.6(4) . . ?
C42 C40 H40 121.2 . . ?
N5 C11 C10 108.1(4) . . ?
N5 C11 H11 125.9 . . ?
C10 C11 H11 125.9 . . ?
N18 C41 C39 122.7(4) . . ?
N18 C41 H41 118.6 . . ?
C39 C41 H41 118.6 . . ?
C27 C25 H25 120.9 . . ?
C27 C25 C23 118.2(4) . . ?
C23 C25 H25 120.9 . . ?
N6 C12 C13 109.1(4) . . ?
N6 C12 H12 125.5 . . ?
C13 C12 H12 125.5 . . ?
N11 C23 C25 123.5(4) . . ?
N11 C23 H23 118.2 . . ?
C25 C23 H23 118.2 . . ?
C37 C36 H36 121.3 . . ?
C34 C36 C37 117.3(4) . . ?
C34 C36 H36 121.3 . . ?
N15 C33 C35 123.1(5) . . ?
N15 C33 H33 118.5 . . ?
C35 C33 H33 118.5 . . ?
N11 C24 H24 118.2 . . ?
N11 C24 C26 123.6(5) . . ?
C26 C24 H24 118.2 . . ?
N15 C34 C36 124.0(5) . . ?
N15 C34 H34 118.0 . . ?
C36 C34 H34 118.0 . . ?
C27 C26 C24 117.8(5) . . ?
C27 C26 H26 121.1 . . ?
C24 C26 H26 121.1 . . ?
F4 B1 F2 110.2(4) . . ?
F4 B1 F3 109.5(4) . . ?
F1 B1 F4 109.7(4) . . ?
F1 B1 F2 109.7(4) . . ?
F1 B1 F3 108.4(4) . . ?
F3 B1 F2 109.3(4) . . ?
F8 B2 F5 109.5(2) . . ?
F7 B2 F8 114.9(3) . . ?
F7 B2 F5 108.6(3) . . ?
F6 B2 F8 108.9(4) . . ?
F6 B2 F7 110.1(2) . . ?
F6 B2 F5 104.3(6) . . ?
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 N8 1.952(3) . ?
Fe1 N4 2.002(3) . ?
Fe1 N2 2.003(3) . ?
Fe1 N7 2.001(3) . ?
Fe1 N9 1.995(3) . ?
Fe1 N3 1.955(3) . ?
F4 B1 1.385(6) . ?
F1 B1 1.382(5) . ?
F2 B1 1.397(6) . ?
F3 B1 1.397(6) . ?
N8 C15 1.358(5) . ?
N8 C19 1.354(5) . ?
N4 N5 1.340(4) . ?
N4 C9 1.342(5) . ?
N2 N1 1.340(4) . ?
N2 C3 1.350(5) . ?
N1 H1 0.8600 . ?
N1 C1 1.342(5) . ?
N10 H10 0.8600 . ?
N10 N9 1.352(4) . ?
N10 C22 1.334(5) . ?
N7 N6 1.338(4) . ?
N7 C14 1.361(5) . ?
N9 C20 1.341(5) . ?
N3 C4 1.352(5) . ?
N3 C8 1.351(5) . ?
N14 C31 1.326(6) . ?
N14 C32 1.346(5) . ?
N5 H5 0.8600 . ?
N5 C11 1.344(5) . ?
N13 N12 1.243(5) . ?
N13 C28 1.432(5) . ?
N17 N16 1.260(5) . ?
N17 C38 1.429(5) . ?
N18 C42 1.328(6) . ?
N18 C41 1.352(5) . ?
N6 H6 0.8600 . ?
N6 C12 1.339(6) . ?
N12 C27 1.435(5) . ?
N16 C37 1.428(5) . ?
N11 C23 1.333(6) . ?
N11 C24 1.327(6) . ?
C3 C4 1.460(5) . ?
C3 C2 1.402(6) . ?
C15 C14 1.449(5) . ?
C15 C16 1.384(5) . ?
C20 C19 1.460(5) . ?
C20 C21 1.401(5) . ?
C14 C13 1.406(5) . ?
C19 C18 1.381(5) . ?
C9 C8 1.454(5) . ?
C9 C10 1.394(6) . ?
N15 C33 1.347(7) . ?
N15 C34 1.342(7) . ?
C4 C5 1.389(5) . ?
C8 C7 1.391(5) . ?
C28 C30 1.372(6) . ?
C28 C29 1.392(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.398(6) . ?
C30 H30 0.9300 . ?
C30 C32 1.382(6) . ?
C2 H2 0.9300 . ?
C2 C1 1.376(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(6) . ?
C29 H29 0.9300 . ?
C29 C31 1.381(6) . ?
C31 H31 0.9300 . ?
C38 C39 1.377(6) . ?
C38 C40 1.391(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.374(6) . ?
C1 H1A 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.386(6) . ?
C22 H22 0.9300 . ?
C22 C21 1.370(6) . ?
C32 H32 0.9300 . ?
C17 H17 0.9300 . ?
C37 C35 1.370(6) . ?
C37 C36 1.406(6) . ?
C6 H6A 0.9300 . ?
C6 C5 1.394(6) . ?
C21 H21 0.9300 . ?
C5 H5A 0.9300 . ?
C35 H35 0.9300 . ?
C35 C33 1.398(6) . ?
C39 H39 0.9300 . ?
C39 C41 1.383(6) . ?
C42 H42 0.9300 . ?
C42 C40 1.378(6) . ?
C10 H10A 0.9300 . ?
C10 C11 1.373(6) . ?
C27 C25 1.370(6) . ?
C27 C26 1.381(7) . ?
C40 H40 0.9300 . ?
C11 H11 0.9300 . ?
C41 H41 0.9300 . ?
C25 H25 0.9300 . ?
C25 C23 1.381(6) . ?
C12 H12 0.9300 . ?
C23 H23 0.9300 . ?
C36 H36 0.9300 . ?
C36 C34 1.361(7) . ?
C33 H33 0.9300 . ?
C24 H24 0.9300 . ?
C24 C26 1.385(7) . ?
C34 H34 0.9300 . ?
C26 H26 0.9300 . ?
F8 B2 1.345(2) . ?
F7 B2 1.345(2) . ?
F5 B2 1.348(2) . ?
B2 F6 1.343(2) . ?
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 N8 C15 C14 1.2(4) . . . . ?
Fe1 N8 C15 C16 179.1(3) . . . . ?
Fe1 N8 C19 C20 3.3(4) . . . . ?
Fe1 N8 C19 C18 -176.9(3) . . . . ?
Fe1 N4 N5 C11 177.6(3) . . . . ?
Fe1 N4 C9 C8 -2.4(4) . . . . ?
Fe1 N4 C9 C10 -178.4(3) . . . . ?
Fe1 N2 N1 C1 -169.3(3) . . . . ?
Fe1 N2 C3 C4 -9.8(4) . . . . ?
Fe1 N2 C3 C2 171.5(2) . . . . ?
Fe1 N7 N6 C12 178.8(3) . . . . ?
Fe1 N7 C14 C15 -1.0(4) . . . . ?
Fe1 N7 C14 C13 -179.1(2) . . . . ?
Fe1 N9 C20 C19 -6.2(4) . . . . ?
Fe1 N9 C20 C21 174.7(3) . . . . ?
Fe1 N3 C4 C3 5.0(4) . . . . ?
Fe1 N3 C4 C5 -174.4(3) . . . . ?
Fe1 N3 C8 C9 0.9(4) . . . . ?
Fe1 N3 C8 C7 177.3(3) . . . . ?
N8 C15 C14 N7 -0.1(4) . . . . ?
N8 C15 C14 C13 177.4(4) . . . . ?
N8 C15 C16 C17 -2.2(5) . . . . ?
N8 C19 C18 C17 -2.2(5) . . . . ?
N4 N5 C11 C10 -0.1(5) . . . . ?
N4 C9 C8 N3 1.0(4) . . . . ?
N4 C9 C8 C7 -175.0(3) . . . . ?
N4 C9 C10 C11 0.5(5) . . . . ?
N2 N1 C1 C2 1.2(4) . . . . ?
N2 C3 C4 N3 3.3(4) . . . . ?
N2 C3 C4 C5 -177.3(4) . . . . ?
N2 C3 C2 C1 0.7(4) . . . . ?
N1 N2 C3 C4 178.8(3) . . . . ?
N1 N2 C3 C2 0.0(4) . . . . ?
N10 N9 C20 C19 179.2(3) . . . . ?
N10 N9 C20 C21 0.1(4) . . . . ?
N10 C22 C21 C20 0.1(4) . . . . ?
N7 N6 C12 C13 -0.2(5) . . . . ?
N7 C14 C13 C12 0.0(4) . . . . ?
N9 N10 C22 C21 0.0(4) . . . . ?
N9 C20 C19 N8 2.0(4) . . . . ?
N9 C20 C19 C18 -177.7(4) . . . . ?
N9 C20 C21 C22 -0.1(4) . . . . ?
N3 C4 C5 C6 -2.4(5) . . . . ?
N3 C8 C7 C6 -3.3(5) . . . . ?
N5 N4 C9 C8 175.4(3) . . . . ?
N5 N4 C9 C10 -0.6(4) . . . . ?
N13 N12 C27 C25 -168.5(4) . . . . ?
N13 N12 C27 C26 11.9(7) . . . . ?
N13 C28 C30 C32 -177.7(3) . . . . ?
N13 C28 C29 C31 179.2(3) . . . . ?
N17 N16 C37 C35 25.4(5) . . . . ?
N17 N16 C37 C36 -155.6(4) . . . . ?
N17 C38 C39 C41 -177.1(3) . . . . ?
N17 C38 C40 C42 178.9(4) . . . . ?
N18 C42 C40 C38 -1.5(6) . . . . ?
N6 N7 C14 C15 178.0(3) . . . . ?
N6 N7 C14 C13 -0.1(4) . . . . ?
N12 N13 C28 C30 152.4(4) . . . . ?
N12 N13 C28 C29 -29.2(5) . . . . ?
N12 C27 C25 C23 -179.2(4) . . . . ?
N12 C27 C26 C24 179.6(5) . . . . ?
N16 N17 C38 C39 146.9(4) . . . . ?
N16 N17 C38 C40 -33.4(5) . . . . ?
N16 C37 C35 C33 -177.8(4) . . . . ?
N16 C37 C36 C34 178.3(4) . . . . ?
N11 C24 C26 C27 -0.8(10) . . . . ?
C3 N2 N1 C1 -0.7(4) . . . . ?
C3 C4 C5 C6 178.3(4) . . . . ?
C3 C2 C1 N1 -1.1(4) . . . . ?
C15 N8 C19 C20 -179.8(3) . . . . ?
C15 N8 C19 C18 0.0(5) . . . . ?
C15 C14 C13 C12 -177.6(4) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C20 C19 C18 C17 177.5(4) . . . . ?
C14 N7 N6 C12 0.1(4) . . . . ?
C14 C15 C16 C17 175.4(3) . . . . ?
C14 C13 C12 N6 0.1(5) . . . . ?
C19 N8 C15 C14 -175.7(3) . . . . ?
C19 N8 C15 C16 2.3(5) . . . . ?
C19 C20 C21 C22 -178.9(4) . . . . ?
C19 C18 C17 C16 2.3(6) . . . . ?
C9 N4 N5 C11 0.4(4) . . . . ?
C9 C8 C7 C6 172.4(4) . . . . ?
C9 C10 C11 N5 -0.2(5) . . . . ?
C4 N3 C8 C9 -173.2(3) . . . . ?
C4 N3 C8 C7 3.2(5) . . . . ?
C4 C3 C2 C1 -177.7(4) . . . . ?
C8 N3 C4 C3 179.1(3) . . . . ?
C8 N3 C4 C5 -0.3(5) . . . . ?
C8 C9 C10 C11 -174.4(4) . . . . ?
C8 C7 C6 C5 0.5(6) . . . . ?
C28 N13 N12 C27 -178.9(3) . . . . ?
C28 C30 C32 N14 -1.7(6) . . . . ?
C28 C29 C31 N14 -1.2(6) . . . . ?
C30 C28 C29 C31 -2.4(5) . . . . ?
C2 C3 C4 N3 -178.4(4) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C16 C15 C14 N7 -177.9(3) . . . . ?
C16 C15 C14 C13 -0.4(7) . . . . ?
C29 C28 C30 C32 3.8(6) . . . . ?
C31 N14 C32 C30 -1.8(6) . . . . ?
C38 N17 N16 C37 -178.4(3) . . . . ?
C38 C39 C41 N18 -2.2(6) . . . . ?
C7 C6 C5 C4 2.3(6) . . . . ?
C22 N10 N9 Fe1 -172.9(3) . . . . ?
C22 N10 N9 C20 0.0(4) . . . . ?
C32 N14 C31 C29 3.3(6) . . . . ?
C37 C35 C33 N15 -1.5(6) . . . . ?
C37 C36 C34 N15 0.2(7) . . . . ?
C21 C20 C19 N8 -179.2(4) . . . . ?
C21 C20 C19 C18 1.1(7) . . . . ?
C35 C37 C36 C34 -2.6(6) . . . . ?
C39 C38 C40 C42 -1.4(6) . . . . ?
C42 N18 C41 C39 -0.6(6) . . . . ?
C10 C9 C8 N3 175.7(4) . . . . ?
C10 C9 C8 C7 -0.3(7) . . . . ?
C27 C25 C23 N11 -0.1(6) . . . . ?
C40 C38 C39 C41 3.2(6) . . . . ?
C41 N18 C42 C40 2.5(6) . . . . ?
C25 C27 C26 C24 0.1(8) . . . . ?
C23 N11 C24 C26 1.0(8) . . . . ?
C36 C37 C35 C33 3.2(6) . . . . ?
C33 N15 C34 C36 1.5(6) . . . . ?
C24 N11 C23 C25 -0.5(7) . . . . ?
C34 N15 C33 C35 -0.8(6) . . . . ?
C26 C27 C25 C23 0.4(7) . . . . ?
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
3.5658 5.1099 -1.9441 0.2309 0.9653 0.1216
0.1956 -0.1938 -14.4262 0.9570 -0.2293 -0.1775
0.1296 -0.0073 14.3278 -0.9456 0.2260 0.2339
4.8581 -2.9936 -8.9470 0.6654 -0.1601 0.7291
-5.4289 3.3246 5.8464 -0.4690 0.1133 -0.8759
-0.5906 -6.4134 2.4463 -0.2157 -0.8995 0.3799
-4.8328 -3.8268 1.4525 -0.2142 -0.8966 -0.3875
-6.2562 0.5843 -0.2329 -0.1008 -0.4249 -0.8996
2.8774 -5.9254 2.2656 -0.1339 -0.5561 0.8202
6.2502 -0.0238 0.0190 0.1185 0.4989 0.8585
