#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:16:47 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286056 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/92/1569265.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_1569265
loop_
_publ_author_name
'Díaz-Torres, Raúl'
'Chastanet, Guillaume'
'Collet, Eric'
'Trzop, Elzbieta'
'Harding, Phimphaka'
'Harding, David J.'
_publ_section_title
;
 Bidirectional photoswitchability in an iron(iii) spin crossover complex:
 symmetry-breaking and solvent effects.
;
_journal_issue                   26
_journal_name_full               'Chemical science'
_journal_page_first              7185
_journal_page_last               7191
_journal_paper_doi               10.1039/d3sc01495a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C32 H20 Fe I2 N4 O2, N O3, 2(C H4 O)'
_chemical_formula_sum            'C34 H28 Fe I2 N5 O7'
_chemical_formula_weight         928.26
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_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             2022-03-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-11-16 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                92.0011(4)
_cell_angle_beta                 107.5267(5)
_cell_angle_gamma                99.7927(5)
_cell_formula_units_Z            4
_cell_length_a                   12.75426(7)
_cell_length_b                   13.88144(8)
_cell_length_c                   20.01371(9)
_cell_measurement_reflns_used    58867
_cell_measurement_temperature    149.7(6)
_cell_measurement_theta_max      69.1680
_cell_measurement_theta_min      3.6940
_cell_volume                     3315.63(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.7(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  67.00   0.50    2.50    --   40.91 -81.00  72.00  182
  2  ω     80.00 157.00   0.50   10.00    --   98.15  81.00-165.00  154
  3  ω     33.00 124.00   0.50   10.00    --   98.15 -81.00  72.00  182
  4  ω    -48.00  -2.00   0.50    2.50    --    0.00 124.00-127.65   92
  5  ω    -33.00  -4.00   0.50    2.50    --   16.00 126.00  18.75   58
  6  ω    -28.00  -2.00   0.50    2.50    --   20.00 124.00 176.23   52
  7  ω    -10.00  17.00   0.50    2.50    --   24.00 101.00 -75.30   54
  8  ω     -3.00  23.00   0.50    2.50    --   28.00  96.00  54.81   52
  9  ω      4.00  33.00   0.50    2.50    --   32.00  87.00  -0.10   58
 10  ω      2.00  28.00   0.50    2.50    --   32.00  91.00-113.51   52
 11  ω      2.00  28.00   0.50    2.50    --   32.00  91.00 -49.28   52
 12  ω      2.00  28.00   0.50    2.50    --   32.00  91.00 139.06   52
 13  ω      2.00  28.00   0.50    2.50    --   32.00  91.00 177.95   52
 14  ω      9.00  35.00   0.50    2.50    --   36.00  85.00 -77.36   52
 15  ω      9.00  37.00   0.50    2.50    --   36.00  84.00  88.66   56
 16  ω    -77.00  17.00   0.50    2.50    --  -40.91 104.00 -90.00  188
 17  ω    -66.00  24.00   0.50    2.50    --  -40.91  81.00-165.00  180
 18  ω    -97.00 -11.00   0.50    2.50    --  -40.91 138.00 -90.00  172
 19  ω     11.00  97.00   0.50    2.50    --   40.91-138.00 120.00  172
 20  ω     11.00  97.00   0.50    2.50    --   40.91-138.00 -60.00  172
 21  ω     19.00  45.00   0.50    2.50    --   44.00  81.00-127.05   52
 22  ω     18.00  45.00   0.50    2.50    --   44.00  82.00 -35.73   54
 23  ω     18.00  45.00   0.50    2.50    --   44.00  82.00 156.51   54
 24  ω     19.00  45.00   0.50    2.50    --   44.00  79.00 -71.72   52
 25  ω     19.00  45.00   0.50    2.50    --   44.00  81.00  47.55   52
 26  ω     19.00  45.00   0.50    2.50    --   44.00  81.00-168.21   52
 27  ω     19.00  45.00   0.50    2.50    --   44.00  80.00-150.54   52
 28  ω     19.00  45.00   0.50    2.50    --   44.00  80.00 116.18   52
 29  ω     19.00  45.00   0.50    2.50    --   44.00  81.00  -6.65   52
 30  ω     19.00  45.00   0.50    2.50    --   44.00  81.00  17.33   52
 31  ω     18.00  45.00   0.50    2.50    --   44.00  82.00 134.83   54
 32  ω     19.00  45.00   0.50    2.50    --   44.00  81.00  80.75   52
 33  ω     24.00 112.00   0.50    2.50    --   48.00  75.00 122.08  176
 34  ω     27.00 117.00   0.50    2.50    --   52.00  77.00  63.71  180
 35  ω     27.00 117.00   0.50    2.50    --   52.00  77.00  33.94  180
 36  ω     28.00 116.00   0.50    2.50    --   52.00  75.00 163.39  176
 37  ω     28.00 116.00   0.50    2.50    --   52.00  75.00 -16.34  176
 38  ω     33.00 120.00   0.50    2.50    --   56.00  72.00-148.50  174
 39  ω     31.00 121.00   0.50    2.50    --   56.00  77.00 -81.11  180
 40  ω     31.00 121.00   0.50    2.50    --   56.00  76.00-110.81  180
 41  ω     37.00 124.00   0.50    2.50    --   60.00  73.00  84.42  174
 42  ω     37.00 124.00   0.50    2.50    --   60.00  74.00-134.01  174
 43  ω     39.00 129.00   0.50    2.50    --   64.00  76.00 125.81  180
 44  ω     40.00 128.00   0.50    2.50    --   64.00  75.00  20.46  176
 45  ω     41.00 128.00   0.50    2.50    --   64.00  73.00 109.07  174
 46  ω     39.00 129.00   0.50    2.50    --   64.00  76.00 175.45  180
 47  ω     39.00 129.00   0.50    2.50    --   64.00  77.00-109.22  180
 48  ω     39.00 129.00   0.50    2.50    --   64.00  77.00  36.15  180
 49  ω     39.00 129.00   0.50    2.50    --   64.00  76.00  -8.59  180
 50  ω     39.00 129.00   0.50    2.50    --   64.00  76.00 -52.67  180
 51  ω     50.00 136.00   0.50   10.00    --   72.00  70.00  34.79  172
 52  ω     50.00 136.00   0.50   10.00    --   72.00  71.00  53.26  172
 53  ω     52.00 136.00   0.50   10.00    --   72.00  64.00 126.44  168
 54  ω     47.00 137.00   0.50   10.00    --   72.00  77.00 133.59  180
 55  ω     49.00 136.00   0.50   10.00    --   72.00  72.00-124.57  174
 56  ω     51.00 141.00   0.50   10.00    --   76.00  76.00 -63.17  180
 57  ω     51.00 141.00   0.50   10.00    --   76.00  77.00 156.82  180
 58  ω     52.00 140.00   0.50   10.00    --   76.00  75.00 -98.65  176
 59  ω     51.00 141.00   0.50   10.00    --   76.00  76.00-165.87  180
 60  ω     58.00 144.00   0.50   10.00    --   80.00  71.00-114.61  172
 61  ω     62.00 148.00   0.50   10.00    --   84.00  69.00  33.19  172
 62  ω     64.00 148.00   0.50   10.00    --   84.00  64.00 127.64  168
 63  ω     77.00 157.00   0.50   10.00    --   98.15  68.00 120.00  160
 64  ω     73.00 157.00   0.50   10.00    --   98.15  77.00-120.00  168
 65  ω     28.00 109.00   0.50   10.00    --   98.15 -96.00  60.00  162
 66  ω     73.00 157.00   0.50   10.00    --   98.15  77.00 -60.00  168
 67  ω     80.00 157.00   0.50   10.00    --   98.15  59.00 150.00  154
 68  ω     80.00 157.00   0.50   10.00    --   98.15  59.00 -60.00  154
 69  ω     33.00 107.00   0.50   10.00    --   98.15 -33.00  30.00  148
 70  ω     80.00 157.00   0.50   10.00    --   98.15  59.00-120.00  154
 71  ω     73.00 157.00   0.50   10.00    --   98.15  77.00-180.00  168
 72  ω     80.00 157.00   0.50   10.00    --   98.15  59.00  90.00  154
 73  ω     80.00 157.00   0.50   10.00    --   98.15  59.00  30.00  154
 74  ω     34.00 113.00   0.50   10.00    --   98.15-117.00  60.00  158
 75  ω     33.00 107.00   0.50   10.00    --   98.15 -33.00-150.00  148
 76  ω     80.00 157.00   0.50   10.00    --   98.15  59.00 -90.00  154
 77  ω     73.00 157.00   0.50   10.00    --   98.15  77.00 -30.00  168
 78  ω     80.00 157.00   0.50   10.00    --   98.15  59.00  60.00  154
 79  ω     78.00 157.00   0.50   10.00    --   98.15  64.00  -2.52  158
 80  ω     73.00 157.00   0.50   10.00    --   98.15  77.00  30.00  168
 81  ω     73.00 157.00   0.50   10.00    --   98.15  77.00  60.00  168
 82  ω     73.00 157.00   0.50   10.00    --   98.15  77.00  90.00  168
 83  ω     34.00 120.00   0.50   10.00    --   98.15 -68.00 120.00  172
 84  ω     35.00 111.00   0.50   10.00    --   98.15 -42.00 120.00  152
 85  ω     75.00 157.00   0.50   10.00    --   98.15  73.00 164.04  164
 86  ω     77.00 157.00   0.50   10.00    --   98.15  68.00 -30.00  160
 87  ω     73.00 157.00   0.50   10.00    --   98.15  77.00 150.00  168
 88  ω     73.00 157.00   0.50   10.00    --   98.15  77.00-150.00  168
 89  ω     28.00 109.00   0.50   10.00    --   98.15 -96.00 120.00  162
 90  ω     73.00 157.00   0.50   10.00    --   98.15  77.00 120.00  168
 91  ω     35.00 130.00   0.50   10.00    --   98.15-144.00 -60.00  190
 92  ω     35.00 117.00   0.50   10.00    --   98.15 -59.00-120.00  164
 93  ω     35.00 130.00   0.50   10.00    --   98.15-144.00  60.00  190
 94  ω     73.00 157.00   0.50   10.00    --   98.15  77.00 -90.00  168
 95  ω     73.00 157.00   0.50   10.00    --   98.15  77.00   0.00  168
 96  ω     35.00 130.00   0.50   10.00    --   98.15-144.00  30.00  190
 97  ω     28.00 109.00   0.50   10.00    --   98.15 -96.00 -90.00  162
 98  ω     -4.00  22.00   0.50    2.50    --   28.00  97.00-137.76   52
 99  ω     -3.00  24.00   0.50    2.50    --   28.00  95.00-112.06   54
100  ω      3.00  32.00   0.50    2.50    --   32.00  90.00  88.28   58
101  ω      4.00  33.00   0.50    2.50    --   32.00  87.00  30.43   58
102  ω      9.00  35.00   0.50    2.50    --   36.00  85.00-133.91   52
103  ω      9.00  35.00   0.50    2.50    --   36.00  85.00-167.50   52
104  ω     14.00  45.00   0.50    2.50    --   40.00  82.00 124.37   62
105  ω    -61.00  23.00   0.50    2.50    --  -40.91  63.00 150.00  168
106  ω    -27.00  71.00   0.50    2.50    --   40.91 -91.00 -30.00  196
107  ω     18.00  45.00   0.50    2.50    --   44.00  82.00-110.59   54
108  ω     19.00  41.50   0.50    2.50    --   44.00  79.00 -48.45   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0372605000
_diffrn_orient_matrix_UB_12      0.0667663000
_diffrn_orient_matrix_UB_13      0.0480705000
_diffrn_orient_matrix_UB_21      -0.1205487000
_diffrn_orient_matrix_UB_22      -0.0239344000
_diffrn_orient_matrix_UB_23      -0.0509928000
_diffrn_orient_matrix_UB_31      -0.0268743000
_diffrn_orient_matrix_UB_32      -0.0880928000
_diffrn_orient_matrix_UB_33      0.0407473000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            95849
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.333
_diffrn_reflns_theta_min         2.325
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    18.756
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.384
_refine_diff_density_min         -1.657
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     891
_refine_ls_number_reflns         12346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0368
_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)+(0.0660P)²+3.5015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11370
_reflns_number_total             12346
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01495a2.cif
_cod_data_source_block           nut10-150k
_cod_depositor_comments
'Adding full bibliography for 1569262--1569271.cif.'
_cod_database_code               1569265
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C34H28FeI2N5O7
_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   0.521
_shelx_estimated_absorpt_t_min   0.156
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C58(H58), C10(H10), C60(H60), C26(H26), C44(H44), C35(H35),
 C42(H42), C3(H3), C1(H1), C12(H12), C7(H7), C14(H14), C33(H33), C47(H47),
 C39(H39), C46(H46), C15(H15), C51(H51), C18(H18), C19(H19), C49(H49), C55(H55),
  C23(H23), C53(H53), C17(H17), C50(H50), C22(H22), C62(H62), C38(H38),
 C21(H21), C31(H31), C34(H34), C6(H6), C2(H2), C37(H37), C54(H54), C63(H63),
 C5(H5), C30(H30)
1.b Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C65(H65A,H65B,
 H65C)
1.c Idealised tetrahedral OH refined as rotating group:
 O8(H8), O13(H13), O9(H9), O14(H14A)
;
_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 5.202
_oxdiff_exptl_absorpt_empirical_full_min 0.404
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
I4 I 0.07320(2) 0.35843(2) 0.81576(2) 0.03358(8) Uani 1 1 d . . . . .
I1 I 0.46045(2) -0.35276(2) 0.13129(2) 0.03362(8) Uani 1 1 d . . . . .
I3 I 0.56386(2) 0.84016(2) 0.35562(2) 0.03261(8) Uani 1 1 d . . . . .
I2 I 0.88668(2) 0.11456(2) -0.31221(2) 0.03488(8) Uani 1 1 d . . . . .
Fe1 Fe 0.79748(4) 0.10178(4) 0.04487(3) 0.01815(12) Uani 1 1 d . . . . .
Fe2 Fe 0.20768(4) 0.40918(4) 0.46696(3) 0.01826(11) Uani 1 1 d . . . . .
O4 O 0.2684(2) 0.4208(2) 0.56735(12) 0.0266(5) Uani 1 1 d . . . . .
O1 O 0.79694(19) -0.03340(18) 0.04983(12) 0.0234(5) Uani 1 1 d . . . . .
O3 O 0.2304(2) 0.54731(18) 0.45822(13) 0.0241(5) Uani 1 1 d . . . . .
O2 O 0.71575(19) 0.08700(19) -0.05155(12) 0.0242(5) Uani 1 1 d . . . . .
O7 O 0.8964(2) 0.1733(2) 0.51450(16) 0.0413(7) Uani 1 1 d . . . . .
O8 O 0.7357(2) -0.0366(2) 0.30634(17) 0.0396(7) Uani 1 1 d . . . . .
H8 H 0.773506 -0.004571 0.343539 0.059 Uiso 1 1 calc GR . . . .
N6 N 0.3523(2) 0.4039(2) 0.43744(14) 0.0196(6) Uani 1 1 d . . . . .
O5 O 0.8824(2) 0.0903(2) 0.41798(15) 0.0382(7) Uani 1 1 d . . . . .
N3 N 0.8906(2) 0.1234(2) 0.14567(14) 0.0206(6) Uani 1 1 d . . . . .
O10 O 0.1259(2) 0.4171(2) 0.08723(15) 0.0397(7) Uani 1 1 d . . . . .
N8 N 0.0461(2) 0.3865(2) 0.47780(14) 0.0193(6) Uani 1 1 d . . . . .
N1 N 0.7949(2) 0.2442(2) 0.04475(14) 0.0216(6) Uani 1 1 d . . . . .
O13 O 0.2877(2) 0.5383(2) 0.19431(17) 0.0442(7) Uani 1 1 d . . . . .
H13 H 0.245014 0.504850 0.158931 0.066 Uiso 1 1 calc GR . . . .
N2 N 0.6564(2) 0.0962(2) 0.06533(14) 0.0200(6) Uani 1 1 d . . . . .
N5 N 0.2135(2) 0.2558(2) 0.46372(14) 0.0208(6) Uani 1 1 d . . . . .
N4 N 0.9431(2) 0.1148(2) 0.02951(14) 0.0193(6) Uani 1 1 d . . . . .
N7 N 0.0998(2) 0.3871(2) 0.35915(14) 0.0211(6) Uani 1 1 d . . . . .
O11 O 0.0988(2) 0.3250(2) -0.00795(15) 0.0385(7) Uani 1 1 d . . . . .
O9 O 0.5906(3) 0.0580(3) 0.21581(15) 0.0454(8) Uani 1 1 d . . . . .
H9 H 0.634967 0.026000 0.238799 0.068 Uiso 1 1 calc GR . . . .
N9 N 0.8373(3) 0.1316(2) 0.45600(18) 0.0313(7) Uani 1 1 d . . . . .
O12 O 0.2666(3) 0.3750(3) 0.06238(19) 0.0545(9) Uani 1 1 d . . . . .
N10 N 0.1646(3) 0.3716(2) 0.04727(17) 0.0297(7) Uani 1 1 d . . . . .
O6 O 0.7359(3) 0.1290(3) 0.4365(2) 0.0576(10) Uani 1 1 d . . . . .
C56 C -0.0443(3) 0.3753(2) 0.41385(17) 0.0196(7) Uani 1 1 d . . . . .
C25 C 1.0032(3) 0.1312(2) 0.15451(18) 0.0206(7) Uani 1 1 d . . . . .
C24 C 1.0351(3) 0.1280(2) 0.09264(17) 0.0193(7) Uani 1 1 d . . . . .
C40 C 0.3801(3) 0.3090(3) 0.43382(17) 0.0228(7) Uani 1 1 d . . . . .
C57 C -0.0123(3) 0.3777(2) 0.35158(17) 0.0203(7) Uani 1 1 d . . . . .
O14 O 0.4233(4) 0.4389(3) 0.28485(17) 0.0642(11) Uani 1 1 d . . . . .
H14A H 0.375710 0.468816 0.262812 0.096 Uiso 1 1 calc GR . . . .
C45 C 0.4529(3) 0.7403(3) 0.39107(19) 0.0276(8) Uani 1 1 d . . . . .
C28 C 0.9086(3) 0.1099(3) -0.15755(18) 0.0249(7) Uani 1 1 d . . . . .
H28 H 0.984531 0.117372 -0.152508 0.030 Uiso 1 1 calc R . . . .
C8 C 0.6255(3) 0.1893(3) 0.06998(17) 0.0238(7) Uani 1 1 d . . . . .
C58 C 0.0251(3) 0.3801(3) 0.53770(17) 0.0213(7) Uani 1 1 d . . . . .
H58 H -0.049655 0.371626 0.535880 0.026 Uiso 1 1 calc R . . . .
C10 C 0.5941(3) 0.0176(3) 0.07480(17) 0.0232(7) Uani 1 1 d . . . . .
H10 H 0.526132 0.023833 0.081113 0.028 Uiso 1 1 calc R . . . .
C27 C 0.8733(3) 0.1044(3) -0.09709(17) 0.0210(7) Uani 1 1 d . . . . .
C60 C 0.0634(3) 0.3716(3) 0.66296(18) 0.0249(7) Uani 1 1 d . . . . .
H60 H -0.013494 0.360647 0.655106 0.030 Uiso 1 1 calc R . . . .
C61 C 0.1347(3) 0.3748(3) 0.73030(19) 0.0261(7) Uani 1 1 d . . . . .
C9 C 0.7016(3) 0.2677(3) 0.05785(17) 0.0217(7) Uani 1 1 d . . . . .
C29 C 0.8335(3) 0.1044(3) -0.22312(18) 0.0267(8) Uani 1 1 d . . . . .
C26 C 0.9596(3) 0.1121(3) -0.03138(18) 0.0216(7) Uani 1 1 d . . . . .
H26 H 1.032649 0.115421 -0.032190 0.026 Uiso 1 1 calc R . . . .
C20 C 1.0837(3) 0.1421(3) 0.22163(18) 0.0245(7) Uani 1 1 d . . . . .
C43 C 0.3931(3) 0.5772(3) 0.41968(17) 0.0205(7) Uani 1 1 d . . . . .
C64 C 0.2237(3) 0.4030(3) 0.61791(18) 0.0239(7) Uani 1 1 d . . . . .
C44 C 0.4679(3) 0.6458(3) 0.39791(18) 0.0243(7) Uani 1 1 d . . . . .
H44 H 0.528331 0.626374 0.388041 0.029 Uiso 1 1 calc R . . . .
C13 C 0.5687(3) -0.2461(3) 0.09890(18) 0.0267(8) Uani 1 1 d . . . . .
C59 C 0.1055(3) 0.3848(3) 0.60553(18) 0.0219(7) Uani 1 1 d . . . . .
C35 C 0.2437(3) 0.0610(3) 0.46360(19) 0.0294(8) Uani 1 1 d . . . . .
H35 H 0.253747 -0.003783 0.464472 0.035 Uiso 1 1 calc R . . . .
C4 C 0.6832(3) 0.3652(3) 0.05863(18) 0.0286(8) Uani 1 1 d . . . . .
C32 C 0.7572(3) 0.0935(3) -0.10417(18) 0.0232(7) Uani 1 1 d . . . . .
C41 C 0.3040(3) 0.2317(3) 0.44823(16) 0.0217(7) Uani 1 1 d . . . . .
C42 C 0.4145(3) 0.4795(3) 0.42320(17) 0.0224(7) Uani 1 1 d . . . . .
H42 H 0.479378 0.468935 0.414413 0.027 Uiso 1 1 calc R . . . .
C3 C 0.7616(3) 0.4378(3) 0.04360(19) 0.0300(8) Uani 1 1 d . . . . .
H3 H 0.751233 0.502536 0.042454 0.036 Uiso 1 1 calc R . . . .
C11 C 0.6213(3) -0.0784(3) 0.07637(17) 0.0223(7) Uani 1 1 d . . . . .
C1 C 0.8677(3) 0.3155(3) 0.03175(18) 0.0252(7) Uani 1 1 d . . . . .
H1 H 0.930631 0.299730 0.023037 0.030 Uiso 1 1 calc R . . . .
C52 C -0.0934(3) 0.3708(3) 0.28481(18) 0.0238(7) Uani 1 1 d . . . . .
C12 C 0.5477(3) -0.1531(3) 0.09351(18) 0.0257(8) Uani 1 1 d . . . . .
H12 H 0.483371 -0.139082 0.101352 0.031 Uiso 1 1 calc R . . . .
C7 C 0.5306(3) 0.2085(3) 0.08376(18) 0.0282(8) Uani 1 1 d . . . . .
H7 H 0.479912 0.157813 0.092409 0.034 Uiso 1 1 calc R . . . .
C14 C 0.6623(3) -0.2688(3) 0.08370(19) 0.0280(8) Uani 1 1 d . . . . .
H14 H 0.674742 -0.332934 0.084988 0.034 Uiso 1 1 calc R . . . .
C48 C 0.3011(3) 0.6078(3) 0.43574(17) 0.0213(7) Uani 1 1 d . . . . .
C16 C 0.7203(3) -0.0995(3) 0.06409(17) 0.0206(7) Uani 1 1 d . . . . .
C33 C 0.1414(3) 0.1853(3) 0.47775(18) 0.0254(7) Uani 1 1 d . . . . .
H33 H 0.079921 0.202138 0.487854 0.030 Uiso 1 1 calc R . . . .
C47 C 0.2898(3) 0.7058(3) 0.42898(18) 0.0261(7) Uani 1 1 d . . . . .
H47 H 0.231181 0.727399 0.439752 0.031 Uiso 1 1 calc R . . . .
C39 C 0.4721(3) 0.2872(3) 0.41840(19) 0.0276(8) Uani 1 1 d . . . . .
H39 H 0.522877 0.336976 0.408888 0.033 Uiso 1 1 calc R . . . .
C46 C 0.3633(3) 0.7704(3) 0.40684(19) 0.0283(8) Uani 1 1 d . . . . .
H46 H 0.353485 0.834995 0.402251 0.034 Uiso 1 1 calc R . . . .
C15 C 0.7359(3) -0.1971(3) 0.06693(18) 0.0256(7) Uani 1 1 d . . . . .
H15 H 0.797812 -0.213623 0.057166 0.031 Uiso 1 1 calc R . . . .
C51 C -0.0552(3) 0.3752(3) 0.22558(19) 0.0278(8) Uani 1 1 d . . . . .
H51 H -0.106242 0.371833 0.180796 0.033 Uiso 1 1 calc R . . . .
C18 C 0.9330(3) 0.1358(3) 0.27111(18) 0.0271(8) Uani 1 1 d . . . . .
H18 H 0.906777 0.137151 0.309664 0.032 Uiso 1 1 calc R . . . .
C19 C 1.0444(3) 0.1431(3) 0.28081(18) 0.0273(8) Uani 1 1 d . . . . .
H19 H 1.094543 0.148637 0.326060 0.033 Uiso 1 1 calc R . . . .
C36 C 0.3221(3) 0.1342(3) 0.44719(18) 0.0250(7) Uani 1 1 d . . . . .
C49 C 0.1319(3) 0.3897(3) 0.30238(18) 0.0257(7) Uani 1 1 d . . . . .
H49 H 0.207776 0.395291 0.307733 0.031 Uiso 1 1 calc R . . . .
C55 C -0.1561(3) 0.3646(3) 0.40769(18) 0.0257(8) Uani 1 1 d . . . . .
H55 H -0.178481 0.362284 0.447846 0.031 Uiso 1 1 calc R . . . .
C23 C 1.1467(3) 0.1371(3) 0.09846(19) 0.0251(7) Uani 1 1 d . . . . .
H23 H 1.168725 0.135808 0.058209 0.030 Uiso 1 1 calc R . . . .
C53 C -0.2077(3) 0.3600(3) 0.28054(19) 0.0307(8) Uani 1 1 d . . . . .
H53 H -0.262414 0.354870 0.236983 0.037 Uiso 1 1 calc R . . . .
C17 C 0.8575(3) 0.1263(3) 0.20210(18) 0.0243(7) Uani 1 1 d . . . . .
H17 H 0.781595 0.121790 0.196180 0.029 Uiso 1 1 calc R . . . .
C50 C 0.0559(3) 0.3842(3) 0.23359(19) 0.0289(8) Uani 1 1 d . . . . .
H50 H 0.081406 0.386796 0.194659 0.035 Uiso 1 1 calc R . . . .
C22 C 1.2272(3) 0.1485(3) 0.1652(2) 0.0312(8) Uani 1 1 d . . . . .
H22 H 1.302468 0.154824 0.168538 0.037 Uiso 1 1 calc R . . . .
C62 C 0.2503(3) 0.3906(3) 0.74224(19) 0.0303(8) Uani 1 1 d . . . . .
H62 H 0.298310 0.391994 0.787780 0.036 Uiso 1 1 calc R . . . .
C38 C 0.4896(3) 0.1898(3) 0.4170(2) 0.0312(9) Uani 1 1 d . . . . .
H38 H 0.551666 0.176210 0.405977 0.037 Uiso 1 1 calc R . . . .
C21 C 1.1976(3) 0.1504(3) 0.22608(19) 0.0295(8) Uani 1 1 d . . . . .
H21 H 1.252310 0.157054 0.269768 0.035 Uiso 1 1 calc R . . . .
C31 C 0.6822(3) 0.0868(3) -0.17299(19) 0.0286(8) Uani 1 1 d . . . . .
H31 H 0.605881 0.078318 -0.179199 0.034 Uiso 1 1 calc R . . . .
C34 C 0.1528(3) 0.0865(3) 0.4782(2) 0.0305(8) Uani 1 1 d . . . . .
H34 H 0.099930 0.039220 0.488166 0.037 Uiso 1 1 calc R . . . .
C6 C 0.5116(3) 0.3058(3) 0.08455(19) 0.0330(9) Uani 1 1 d . . . . .
H6 H 0.447510 0.318178 0.093581 0.040 Uiso 1 1 calc R . . . .
C2 C 0.8539(3) 0.4130(3) 0.0306(2) 0.0301(8) Uani 1 1 d . . . . .
H2 H 0.906668 0.460883 0.021056 0.036 Uiso 1 1 calc R . . . .
C37 C 0.4178(3) 0.1151(3) 0.43131(19) 0.0298(8) Uani 1 1 d . . . . .
H37 H 0.431687 0.051524 0.430667 0.036 Uiso 1 1 calc R . . . .
C54 C -0.2370(3) 0.3570(3) 0.3408(2) 0.0315(9) Uani 1 1 d . . . . .
H54 H -0.312270 0.349831 0.337623 0.038 Uiso 1 1 calc R . . . .
C63 C 0.2939(3) 0.4042(3) 0.68747(19) 0.0285(8) Uani 1 1 d . . . . .
H63 H 0.371049 0.414281 0.696550 0.034 Uiso 1 1 calc R . . . .
C5 C 0.5842(3) 0.3818(3) 0.07250(19) 0.0308(9) Uani 1 1 d . . . . .
H5 H 0.569143 0.445020 0.073311 0.037 Uiso 1 1 calc R . . . .
C30 C 0.7179(3) 0.0924(3) -0.23091(19) 0.0297(8) Uani 1 1 d . . . . .
H30 H 0.666054 0.088395 -0.275505 0.036 Uiso 1 1 calc R . . . .
C66 C 0.5589(4) 0.1162(4) 0.2609(2) 0.0450(11) Uani 1 1 d . . . . .
H66A H 0.542297 0.175058 0.239704 0.067 Uiso 1 1 calc GR . . . .
H66B H 0.618864 0.132901 0.304381 0.067 Uiso 1 1 calc GR . . . .
H66C H 0.493625 0.080985 0.269793 0.067 Uiso 1 1 calc GR . . . .
C67 C 0.2387(4) 0.6162(4) 0.2101(3) 0.0554(13) Uani 1 1 d . . . . .
H67A H 0.296406 0.669514 0.236464 0.083 Uiso 1 1 calc GR . . . .
H67B H 0.190561 0.594089 0.237552 0.083 Uiso 1 1 calc GR . . . .
H67C H 0.195622 0.637975 0.167225 0.083 Uiso 1 1 calc GR . . . .
C68 C 0.4489(4) 0.3788(4) 0.2390(3) 0.0529(13) Uani 1 1 d . . . . .
H68A H 0.458625 0.317519 0.258545 0.079 Uiso 1 1 calc GR . . . .
H68B H 0.516949 0.409495 0.231086 0.079 Uiso 1 1 calc GR . . . .
H68C H 0.389164 0.367099 0.195201 0.079 Uiso 1 1 calc GR . . . .
C65 C 0.7949(5) -0.1062(4) 0.2892(4) 0.0627(15) Uani 1 1 d . . . . .
H65A H 0.743176 -0.158276 0.257065 0.094 Uiso 1 1 calc GR . . . .
H65B H 0.833798 -0.132620 0.331273 0.094 Uiso 1 1 calc GR . . . .
H65C H 0.847942 -0.074845 0.267649 0.094 Uiso 1 1 calc GR . . . .
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -4 5 0.0217
5 1 0 0.0815
1 5 -4 0.0411
0 5 4 0.0258
5 -2 -1 0.0761
-5 0 3 0.0679
0 4 -5 0.0217
0 -3 -5 0.0074
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
O1 Fe1 O2 93.74(11) . . ?
O1 Fe1 N3 88.36(11) . . ?
O1 Fe1 N1 176.52(11) . . ?
O1 Fe1 N2 94.59(11) . . ?
O1 Fe1 N4 87.91(11) . . ?
O2 Fe1 N3 176.63(12) . . ?
O2 Fe1 N1 88.52(11) . . ?
O2 Fe1 N2 88.35(11) . . ?
O2 Fe1 N4 94.53(11) . . ?
N1 Fe1 N3 89.51(11) . . ?
N2 Fe1 N3 94.11(11) . . ?
N2 Fe1 N1 82.83(12) . . ?
N4 Fe1 N3 82.90(11) . . ?
N4 Fe1 N1 94.55(12) . . ?
N4 Fe1 N2 176.06(11) . . ?
O4 Fe2 N6 101.16(10) . . ?
O4 Fe2 N8 88.51(11) . . ?
O4 Fe2 N5 90.26(11) . . ?
O4 Fe2 N7 165.62(11) . . ?
O3 Fe2 O4 95.42(11) . . ?
O3 Fe2 N6 88.76(11) . . ?
O3 Fe2 N8 99.93(11) . . ?
O3 Fe2 N5 165.63(11) . . ?
O3 Fe2 N7 88.43(11) . . ?
N6 Fe2 N5 77.18(11) . . ?
N6 Fe2 N7 92.75(11) . . ?
N8 Fe2 N6 166.39(11) . . ?
N8 Fe2 N5 93.39(11) . . ?
N8 Fe2 N7 77.17(11) . . ?
N5 Fe2 N7 89.30(11) . . ?
C64 O4 Fe2 133.2(2) . . ?
C16 O1 Fe1 126.8(2) . . ?
C48 O3 Fe2 133.6(2) . . ?
C32 O2 Fe1 126.6(2) . . ?
C65 O8 H8 109.5 . . ?
C40 N6 Fe2 115.3(2) . . ?
C42 N6 Fe2 124.6(2) . . ?
C42 N6 C40 120.1(3) . . ?
C25 N3 Fe1 112.6(2) . . ?
C17 N3 Fe1 128.6(2) . . ?
C17 N3 C25 118.7(3) . . ?
C56 N8 Fe2 115.6(2) . . ?
C58 N8 Fe2 124.7(2) . . ?
C58 N8 C56 119.7(3) . . ?
C9 N1 Fe1 113.0(2) . . ?
C1 N1 Fe1 128.5(2) . . ?
C1 N1 C9 118.5(3) . . ?
C67 O13 H13 109.5 . . ?
C8 N2 Fe1 113.7(2) . . ?
C10 N2 Fe1 125.5(2) . . ?
C10 N2 C8 120.8(3) . . ?
C41 N5 Fe2 115.1(2) . . ?
C33 N5 Fe2 126.1(2) . . ?
C33 N5 C41 118.8(3) . . ?
C24 N4 Fe1 113.9(2) . . ?
C26 N4 Fe1 125.5(2) . . ?
C26 N4 C24 120.6(3) . . ?
C57 N7 Fe2 114.4(2) . . ?
C49 N7 Fe2 126.5(2) . . ?
C49 N7 C57 118.9(3) . . ?
C66 O9 H9 109.5 . . ?
O7 N9 O5 119.2(3) . . ?
O6 N9 O7 120.1(3) . . ?
O6 N9 O5 120.6(4) . . ?
O11 N10 O10 119.0(3) . . ?
O12 N10 O10 120.2(3) . . ?
O12 N10 O11 120.8(3) . . ?
C57 C56 N8 115.0(3) . . ?
C55 C56 N8 126.2(3) . . ?
C55 C56 C57 118.8(3) . . ?
N3 C25 C24 116.9(3) . . ?
N3 C25 C20 122.1(3) . . ?
C20 C25 C24 121.0(3) . . ?
C25 C24 N4 113.5(3) . . ?
C23 C24 N4 127.1(3) . . ?
C23 C24 C25 119.3(3) . . ?
C41 C40 N6 115.0(3) . . ?
C39 C40 N6 126.3(3) . . ?
C39 C40 C41 118.7(3) . . ?
N7 C57 C56 117.6(3) . . ?
N7 C57 C52 121.7(3) . . ?
C52 C57 C56 120.7(3) . . ?
C68 O14 H14A 109.5 . . ?
C44 C45 I3 119.9(3) . . ?
C44 C45 C46 119.9(4) . . ?
C46 C45 I3 120.1(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C29 C28 C27 121.2(3) . . ?
C9 C8 N2 114.0(3) . . ?
C7 C8 N2 126.9(4) . . ?
C7 C8 C9 119.1(3) . . ?
N8 C58 H58 116.8 . . ?
N8 C58 C59 126.4(3) . . ?
C59 C58 H58 116.8 . . ?
N2 C10 H10 117.4 . . ?
N2 C10 C11 125.2(3) . . ?
C11 C10 H10 117.4 . . ?
C28 C27 C26 116.1(3) . . ?
C28 C27 C32 119.9(3) . . ?
C26 C27 C32 124.0(3) . . ?
C61 C60 H60 119.6 . . ?
C61 C60 C59 120.8(3) . . ?
C59 C60 H60 119.6 . . ?
C60 C61 I4 121.0(3) . . ?
C60 C61 C62 119.7(3) . . ?
C62 C61 I4 119.2(3) . . ?
N1 C9 C8 116.5(3) . . ?
N1 C9 C4 121.6(3) . . ?
C8 C9 C4 121.8(3) . . ?
C28 C29 I2 121.0(3) . . ?
C28 C29 C30 119.5(3) . . ?
C30 C29 I2 119.6(3) . . ?
N4 C26 C27 124.4(3) . . ?
N4 C26 H26 117.8 . . ?
C27 C26 H26 117.8 . . ?
C25 C20 C19 117.3(3) . . ?
C25 C20 C21 118.5(3) . . ?
C21 C20 C19 124.1(3) . . ?
C44 C43 C42 116.4(3) . . ?
C44 C43 C48 119.3(3) . . ?
C42 C43 C48 124.3(3) . . ?
O4 C64 C59 122.4(3) . . ?
O4 C64 C63 119.5(3) . . ?
C63 C64 C59 118.0(3) . . ?
C45 C44 C43 120.9(3) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C12 C13 I1 119.3(3) . . ?
C12 C13 C14 119.6(4) . . ?
C14 C13 I1 121.1(3) . . ?
C58 C59 C64 123.8(3) . . ?
C60 C59 C58 116.7(3) . . ?
C60 C59 C64 119.4(3) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(3) . . ?
C9 C4 C5 117.4(4) . . ?
C3 C4 C9 117.7(3) . . ?
C3 C4 C5 124.9(4) . . ?
O2 C32 C27 124.6(3) . . ?
O2 C32 C31 118.3(3) . . ?
C31 C32 C27 117.0(3) . . ?
N5 C41 C40 117.4(3) . . ?
N5 C41 C36 121.7(3) . . ?
C36 C41 C40 120.9(3) . . ?
N6 C42 C43 126.4(3) . . ?
N6 C42 H42 116.8 . . ?
C43 C42 H42 116.8 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C12 C11 C10 116.8(3) . . ?
C12 C11 C16 119.8(3) . . ?
C16 C11 C10 123.4(3) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(3) . . ?
C2 C1 H1 118.6 . . ?
C57 C52 C53 118.9(3) . . ?
C51 C52 C57 117.5(3) . . ?
C51 C52 C53 123.6(3) . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C8 C7 H7 120.3 . . ?
C8 C7 C6 119.4(4) . . ?
C6 C7 H7 120.3 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
O3 C48 C43 121.8(3) . . ?
O3 C48 C47 120.2(3) . . ?
C47 C48 C43 118.0(3) . . ?
O1 C16 C11 124.4(3) . . ?
O1 C16 C15 118.4(3) . . ?
C15 C16 C11 117.2(3) . . ?
N5 C33 H33 118.3 . . ?
N5 C33 C34 123.5(3) . . ?
C34 C33 H33 118.3 . . ?
C48 C47 H47 119.3 . . ?
C46 C47 C48 121.3(3) . . ?
C46 C47 H47 119.3 . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.2(4) . . ?
C38 C39 H39 119.9 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(4) . . ?
C47 C46 H46 119.7 . . ?
C14 C15 C16 121.7(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C52 C51 H51 119.8 . . ?
C50 C51 C52 120.4(3) . . ?
C50 C51 H51 119.8 . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 H19 120.1 . . ?
C41 C36 C35 117.8(3) . . ?
C41 C36 C37 118.5(4) . . ?
C37 C36 C35 123.7(3) . . ?
N7 C49 H49 118.6 . . ?
N7 C49 C50 122.8(3) . . ?
C50 C49 H49 118.6 . . ?
C56 C55 H55 119.8 . . ?
C56 C55 C54 120.3(3) . . ?
C54 C55 H55 119.8 . . ?
C24 C23 H23 120.1 . . ?
C24 C23 C22 119.9(3) . . ?
C22 C23 H23 120.1 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(3) . . ?
C54 C53 H53 120.2 . . ?
N3 C17 C18 122.5(3) . . ?
N3 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C51 C50 C49 118.7(3) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
C23 C22 H22 119.2 . . ?
C21 C22 C23 121.6(3) . . ?
C21 C22 H22 119.2 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.8(3) . . ?
C63 C62 H62 119.6 . . ?
C39 C38 H38 119.2 . . ?
C37 C38 C39 121.6(3) . . ?
C37 C38 H38 119.2 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C32 C31 H31 118.8 . . ?
C30 C31 C32 122.3(3) . . ?
C30 C31 H31 118.8 . . ?
C35 C34 C33 118.7(4) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C7 C6 H6 119.0 . . ?
C5 C6 C7 121.9(3) . . ?
C5 C6 H6 119.0 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C55 C54 H54 119.2 . . ?
C53 C54 C55 121.6(3) . . ?
C53 C54 H54 119.2 . . ?
C64 C63 H63 119.4 . . ?
C62 C63 C64 121.2(3) . . ?
C62 C63 H63 119.4 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
O9 C66 H66A 109.5 . . ?
O9 C66 H66B 109.5 . . ?
O9 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O13 C67 H67A 109.5 . . ?
O13 C67 H67B 109.5 . . ?
O13 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O14 C68 H68A 109.5 . . ?
O14 C68 H68B 109.5 . . ?
O14 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O8 C65 H65A 109.5 . . ?
O8 C65 H65B 109.5 . . ?
O8 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
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
I4 C61 2.090(4) . ?
I1 C13 2.104(4) . ?
I3 C45 2.105(4) . ?
I2 C29 2.091(4) . ?
Fe1 O1 1.882(2) . ?
Fe1 O2 1.882(2) . ?
Fe1 N3 1.991(3) . ?
Fe1 N1 1.983(3) . ?
Fe1 N2 1.952(3) . ?
Fe1 N4 1.952(3) . ?
Fe2 O4 1.913(2) . ?
Fe2 O3 1.912(3) . ?
Fe2 N6 2.110(3) . ?
Fe2 N8 2.109(3) . ?
Fe2 N5 2.143(3) . ?
Fe2 N7 2.160(3) . ?
O4 C64 1.314(4) . ?
O1 C16 1.326(4) . ?
O3 C48 1.317(4) . ?
O2 C32 1.312(4) . ?
O7 N9 1.244(4) . ?
O8 H8 0.8200 . ?
O8 C65 1.415(5) . ?
N6 C40 1.427(4) . ?
N6 C42 1.298(5) . ?
O5 N9 1.258(4) . ?
N3 C25 1.378(4) . ?
N3 C17 1.321(4) . ?
O10 N10 1.262(4) . ?
N8 C56 1.424(4) . ?
N8 C58 1.307(4) . ?
N1 C9 1.380(4) . ?
N1 C1 1.326(5) . ?
O13 H13 0.8200 . ?
O13 C67 1.409(6) . ?
N2 C8 1.422(4) . ?
N2 C10 1.291(5) . ?
N5 C41 1.372(4) . ?
N5 C33 1.322(5) . ?
N4 C24 1.423(4) . ?
N4 C26 1.298(4) . ?
N7 C57 1.375(4) . ?
N7 C49 1.318(5) . ?
O11 N10 1.245(4) . ?
O9 H9 0.8200 . ?
O9 C66 1.381(5) . ?
N9 O6 1.228(4) . ?
O12 N10 1.235(4) . ?
C56 C57 1.423(5) . ?
C56 C55 1.376(5) . ?
C25 C24 1.417(5) . ?
C25 C20 1.409(5) . ?
C24 C23 1.376(5) . ?
C40 C41 1.418(5) . ?
C40 C39 1.377(5) . ?
C57 C52 1.410(5) . ?
O14 H14A 0.8200 . ?
O14 C68 1.365(6) . ?
C45 C44 1.364(5) . ?
C45 C46 1.397(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.413(5) . ?
C28 C29 1.363(5) . ?
C8 C9 1.408(5) . ?
C8 C7 1.385(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.425(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.432(5) . ?
C27 C26 1.425(5) . ?
C27 C32 1.426(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.374(5) . ?
C60 C59 1.413(5) . ?
C61 C62 1.397(5) . ?
C9 C4 1.413(5) . ?
C29 C30 1.415(5) . ?
C26 H26 0.9300 . ?
C20 C19 1.419(5) . ?
C20 C21 1.413(5) . ?
C43 C44 1.406(5) . ?
C43 C42 1.428(5) . ?
C43 C48 1.431(4) . ?
C64 C59 1.428(5) . ?
C64 C63 1.408(5) . ?
C44 H44 0.9300 . ?
C13 C12 1.363(5) . ?
C13 C14 1.400(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.420(6) . ?
C35 C34 1.375(5) . ?
C4 C3 1.403(6) . ?
C4 C5 1.424(5) . ?
C32 C31 1.410(5) . ?
C41 C36 1.411(5) . ?
C42 H42 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.373(5) . ?
C11 C12 1.401(5) . ?
C11 C16 1.431(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.395(5) . ?
C52 C51 1.410(5) . ?
C52 C53 1.416(5) . ?
C12 H12 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.412(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(5) . ?
C48 C47 1.398(5) . ?
C16 C15 1.404(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.404(5) . ?
C47 H47 0.9300 . ?
C47 C46 1.368(6) . ?
C39 H39 0.9300 . ?
C39 C38 1.407(6) . ?
C46 H46 0.9300 . ?
C15 H15 0.9300 . ?
C51 H51 0.9300 . ?
C51 C50 1.360(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.359(5) . ?
C18 C17 1.413(5) . ?
C19 H19 0.9300 . ?
C36 C37 1.414(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.416(5) . ?
C55 H55 0.9300 . ?
C55 C54 1.411(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.403(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.366(6) . ?
C17 H17 0.9300 . ?
C50 H50 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.381(6) . ?
C62 H62 0.9300 . ?
C62 C63 1.376(6) . ?
C38 H38 0.9300 . ?
C38 C37 1.361(6) . ?
C21 H21 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.367(5) . ?
C34 H34 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.360(6) . ?
C2 H2 0.9300 . ?
C37 H37 0.9300 . ?
C54 H54 0.9300 . ?
C63 H63 0.9300 . ?
C5 H5 0.9300 . ?
C30 H30 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
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
0.0077 -3.9988 4.9894 -0.0274 -0.1596 0.5554
0.9913 4.9989 -3.9879 0.1051 -0.0358 -0.6295
5.0008 -1.9920 -1.0061 -0.3677 -0.5039 0.0001
-0.0042 4.9946 4.0099 0.5264 -0.3235 -0.2765
0.0012 -2.9958 -5.0051 -0.4407 0.3268 0.0599
-4.9972 -0.0072 3.0010 0.3300 0.4495 0.2572
4.9975 1.0053 0.0003 -0.1191 -0.6265 -0.2229
-0.0077 3.9988 -4.9894 0.0274 0.1596 -0.5554
