#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:51:51 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302694 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/94/7719410.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_7719410
loop_
_publ_author_name
'Kelly, Conor T.'
'Cuza, Emmelyne'
'Pasquetti, Eoin'
'Quinn, Niall'
'Griffin, Michael'
'Nockemann, Peter'
'Müller-Bunz, Helge'
'Bruno-Colmenarez, Julia'
'Felton, Solveig'
'Lada, Zoi G.'
'Morgan, Grace G.'
_publ_section_title
;
 Symmetric and asymmetric ligands for FeIII spin crossover -
 the influence of the C₂ axis.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14522
_journal_page_last               14532
_journal_paper_doi               10.1039/d5dt01833a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C21 H22 Br4 Fe N4 O2, N O3'
_chemical_formula_sum            'C21 H22 Br4 Fe N5 O5'
_chemical_formula_weight         799.92
_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             2025-04-03
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-06-26 deposited with the CCDC.	2025-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                94.2540(10)
_cell_angle_beta                 99.193(2)
_cell_angle_gamma                91.315(3)
_cell_formula_units_Z            4
_cell_length_a                   10.2620(2)
_cell_length_b                   15.17560(10)
_cell_length_c                   17.0023(3)
_cell_measurement_reflns_used    29384
_cell_measurement_temperature    105(5)
_cell_measurement_theta_max      76.0850
_cell_measurement_theta_min      2.6150
_cell_volume                     2604.96(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      105(5)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -14.00   1.00    7.03    --  -42.08 -55.00 -59.00   99
  2  ω    -53.00 -25.00   1.00    7.03    --  -42.08  55.00  84.00   28
  3  ω     -4.00  21.00   1.00    7.03    --   42.08 -55.00 -59.00   25
  4  ω     16.00 114.00   1.00    7.03    --   42.08  55.00  84.00   98
  5  ω     67.00  94.00   1.00    8.12    --  112.00 -55.00 -59.00   27
  6  ω    111.00 137.00   1.00    8.12    --  112.00  55.00  84.00   26
  7  ω     30.00  94.00   1.00    7.03    --   42.08-125.00-180.00   64
  8  ω     35.00  95.00   1.00    7.03    --   42.08-125.00 -90.00   60
  9  ω    -32.00  66.00   1.00    7.03    --   42.08 -37.00 150.00   98
 10  ω     58.00 109.00   1.00    8.12    --  112.00-111.00 -60.00   51
 11  ω    107.00 178.00   1.00    8.12    --  112.00  77.00  30.00   71
 12  ω     49.00  74.00   1.00    8.12    --  112.00 -94.00 -30.00   25
 13  ω    135.00 164.00   1.00    8.12    --  112.00  77.00 -30.00   29
 14  ω     40.00 109.00   1.00    8.12    --  112.00-111.00-120.00   69
 15  ω    104.00 144.00   1.00    8.12    --  112.00 111.00-120.00   40
 16  ω     39.00 109.00   1.00    8.12    --  112.00-111.00  60.00   70
 17  ω     89.00 175.00   1.00    8.12    --  112.00  45.00 150.00   86
 18  ω     80.00 109.00   1.00    8.12    --  112.00-111.00 150.00   29
 19  ω     44.00  71.00   1.00    8.12    --  112.00 -61.00 150.00   27
 20  ω     94.00 120.00   1.00    8.12    --  112.00 -61.00 150.00   26
 21  ω     85.00 177.00   1.00    8.12    --  112.00  61.00  60.00   92
 22  ω     75.00 130.00   1.00    8.12    --  112.00 178.00  30.00   55
 23  ω     68.00 108.00   1.00    8.12    --  112.00-111.00  90.00   40
 24  ω     86.00 164.00   1.00    8.12    --  112.00  45.00-180.00   78
 25  ω     40.00 109.00   1.00    8.12    --  112.00-111.00  30.00   69
 26  ω     52.00  95.00   1.00    8.12    --  112.00-111.00-150.00   43
 27  ω     84.00 109.00   1.00    8.12    --  112.00  61.00 120.00   25
 28  ω    117.00 177.00   1.00    8.12    --  112.00  61.00 120.00   60
 29  ω     39.00  88.00   1.00    8.12    --  112.00-111.00 120.00   49
 30  ω     61.00  87.00   1.00    8.12    --  112.00-111.00 -90.00   26
 31  ω    136.00 178.00   1.00    8.12    --  112.00  77.00   0.00   42
 32  ω     43.00 109.00   1.00    8.12    --  112.00-111.00   0.00   66
 33  ω     38.00  64.00   1.00    8.12    --  112.00 -77.00 -90.00   26
 34  ω     85.00 114.00   1.00    8.12    --  112.00 -77.00 -90.00   29
 35  ω    108.00 141.00   1.00    8.12    --  112.00 111.00-180.00   33
 36  ω     36.00 107.00   1.00    8.12    --  112.00 -94.00 150.00   71
 37  ω    -30.00  -1.00   1.00    7.03    --   42.08 -55.00 -59.00   29
 38  ω    -49.00 -16.00   1.00    7.03    --  -42.08 -57.00  30.00   33
 39  ω   -107.00 -21.00   1.00    7.03    --  -42.08 -57.00  90.00   86
 40  ω    -49.00  -7.00   1.00    7.03    --  -42.08 125.00  30.00   42
 41  ω   -117.00 -18.00   1.00    7.03    --  -42.08 -37.00-150.00   99
 42  ω    -87.00 -52.00   1.00    7.03    --  -42.08 -57.00  30.00   35
 43  ω    -77.00 -14.00   1.00    7.03    --  -42.08 -57.00 150.00   63
 44  ω      7.00  32.00   1.00    7.03    --   42.08  84.00  71.78   25
 45  ω      9.00  34.00   1.00    7.03    --   42.08  78.00 162.01   25
 46  ω     17.00  59.00   1.00    7.03    --   42.08 -55.00 -59.00   42
 47  ω      8.00  34.00   1.00    7.03    --   42.08  83.00  -8.39   26
 48  ω      7.00  33.00   1.00    7.03    --   42.08  84.00-138.52   26
 49  ω      9.00  39.00   1.00    7.03    --   42.08  80.00 -58.19   30
 50  ω    137.00 167.00   1.00    8.12    --  112.00  61.00 -90.00   30
 51  ω     86.00 127.00   1.00    8.12    --  112.00  45.00   0.00   41
 52  ω     85.00 114.00   1.00    8.12    --  112.00  61.00 -90.00   29
 53  ω     86.00 171.00   1.00    8.12    --  112.00  51.00 -35.05   85
 54  ω     83.00 109.00   1.00    8.12    --  112.00  60.00  74.07   26
 55  ω     83.00 110.00   1.00    8.12    --  112.00  61.00 -30.00   27
 56  ω     83.00 149.00   1.00    8.12    --  112.00  61.00   0.00   66
 57  ω     83.00 109.00   1.00    8.12    --  112.00  61.00 150.00   26
 58  ω    108.00 134.00   1.00    8.12    --  112.00  70.00  95.96   26
 59  ω     83.00 161.00   1.00    8.12    --  112.00  61.00-120.00   78
 60  ω     81.00 107.00   1.00    8.12    --  112.00  70.00  95.96   26
 61  ω     81.00 136.00   1.00    8.12    --  112.00  69.00-110.80   55
 62  ω     84.00 110.00   1.00    8.12    --  112.00  56.00  49.66   26
 63  ω     83.00 109.00   1.00    8.12    --  112.00  61.00-180.00   26
 64  ω     83.00 110.00   1.00    8.12    --  112.00  61.00  90.00   27
 65  ω     86.00 139.00   1.00    8.12    --  112.00  45.00-120.00   53
 66  ω    140.00 176.00   1.00    8.12    --  112.00  61.00-150.00   36
 67  ω     84.00 111.00   1.00    8.12    --  112.00  54.00 179.05   27
 68  ω     82.00 108.00   1.00    8.12    --  112.00  64.00  77.82   26
 69  ω     83.00 133.00   1.00    8.12    --  112.00  61.00  30.00   50
 70  ω    112.00 138.00   1.00    8.12    --  112.00 -45.00  30.00   26
 71  ω     44.00  97.00   1.00    8.12    --  112.00 -45.00  30.00   53
 72  ω    152.00 178.00   1.00    8.12    --  112.00  67.00-175.45   26
 73  ω    139.00 165.00   1.00    8.12    --  112.00  64.00  77.82   26
 74  ω    135.00 167.00   1.00    8.12    --  112.00  45.00 -60.00   32
 75  ω     87.00 125.00   1.00    8.12    --  112.00  45.00 -60.00   38
 76  ω     85.00 111.00   1.00    8.12    --  112.00  51.00 -54.69   26
 77  ω     82.00 123.00   1.00    8.12    --  112.00  67.00-175.45   41
 78  ω     84.00 123.00   1.00    8.12    --  112.00  57.00  25.55   39
 79  ω    151.00 177.00   1.00    8.12    --  112.00  57.00  25.55   26
 80  ω     83.00 109.00   1.00    8.12    --  112.00  61.00 -60.00   26
 81  ω     83.00 125.00   1.00    8.12    --  112.00  61.00-150.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53824
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.064
_diffrn_reflns_theta_min         2.641
_exptl_absorpt_coefficient_mu    12.206
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_correction_T_min  0.189
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
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            'metallic dark black'
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.219
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0403
_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)+(0.0099P)²+11.9937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9435
_reflns_number_total             9895
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01833a2.cif
_cod_data_source_block           2-5_mor1868
_cod_depositor_comments
'Adding full bibliography for 7719387--7719420.cif.'
_cod_database_code               7719410
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         Br8C42Fe2N10O10
_chemical_oxdiff_usercomment     EP172-1_EoinPasquetti_Morgangroup
_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   0.482
_shelx_estimated_absorpt_t_min   0.194
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N3(H3A), N2(H2), N7(H7A), N6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,
 H14B), C8(H8A,H8B), C9(H9A,H9B), C32(H32A,H32B), C31(H31A,H31B), C30(H30A,
 H30B), C29(H29A,H29B), C35(H35A,H35B), C34(H34A,H34B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C19(H19), C17(H17), C15(H15), C24(H24), C26(H26),
 C28(H28), C40(H40), C38(H38), C36(H36)
;
_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 1.854
_oxdiff_exptl_absorpt_empirical_full_min 0.549
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
C1 C 0.9409(4) 0.4985(3) 0.6829(3) 0.0202(9) Uani 1 1 d . . . . .
C2 C 1.0654(4) 0.4605(3) 0.6953(3) 0.0207(9) Uani 1 1 d . . . . .
C3 C 1.1097(4) 0.4040(3) 0.6387(3) 0.0245(10) Uani 1 1 d . . . . .
H3 H 1.193450 0.378157 0.649614 0.029 Uiso 1 1 calc R U . . .
C4 C 1.0287(5) 0.3859(3) 0.5655(3) 0.0235(9) Uani 1 1 d . . . . .
C5 C 0.9073(5) 0.4224(3) 0.5488(3) 0.0241(9) Uani 1 1 d . . . . .
H5 H 0.853742 0.409155 0.498135 0.029 Uiso 1 1 calc R U . . .
C6 C 0.8625(4) 0.4797(3) 0.6070(3) 0.0225(9) Uani 1 1 d . . . . .
C7 C 0.7384(4) 0.5223(3) 0.5839(3) 0.0245(9) Uani 1 1 d . . . . .
H7 H 0.691963 0.506875 0.531582 0.029 Uiso 1 1 calc R U . . .
C21 C 0.8447(4) 0.8146(3) 0.7577(3) 0.0199(9) Uani 1 1 d . . . . .
C20 C 0.8409(4) 0.8929(3) 0.7180(3) 0.0225(9) Uani 1 1 d . . . . .
C19 C 0.8675(4) 0.9758(3) 0.7571(3) 0.0220(9) Uani 1 1 d . . . . .
H19 H 0.864926 1.027026 0.728101 0.026 Uiso 1 1 calc R U . . .
C18 C 0.8981(4) 0.9827(3) 0.8399(3) 0.0220(9) Uani 1 1 d . . . . .
C17 C 0.9046(4) 0.9089(3) 0.8823(3) 0.0200(9) Uani 1 1 d . . . . .
H17 H 0.927076 0.914711 0.938868 0.024 Uiso 1 1 calc R U . . .
C16 C 0.8779(4) 0.8246(3) 0.8416(3) 0.0190(8) Uani 1 1 d . . . . .
C15 C 0.8938(4) 0.7493(3) 0.8903(3) 0.0206(9) Uani 1 1 d . . . . .
H15 H 0.934575 0.760593 0.944463 0.025 Uiso 1 1 calc R U . . .
C10 C 0.4648(5) 0.6232(4) 0.7564(3) 0.0324(11) Uani 1 1 d . . . . .
H10A H 0.429805 0.577039 0.713545 0.039 Uiso 1 1 calc R U . . .
H10B H 0.390242 0.658388 0.770025 0.039 Uiso 1 1 calc R U . . .
C11 C 0.5326(5) 0.5812(4) 0.8292(3) 0.0317(11) Uani 1 1 d . . . . .
H11A H 0.560802 0.627098 0.873590 0.038 Uiso 1 1 calc R U . . .
H11B H 0.471299 0.538379 0.846953 0.038 Uiso 1 1 calc R U . . .
N3 N 0.6486(4) 0.5357(2) 0.8069(2) 0.0245(8) Uani 1 1 d . . . . .
H3A H 0.611268 0.488894 0.764219 0.029 Uiso 1 1 calc R U . . .
C12 C 0.7163(5) 0.4872(3) 0.8728(3) 0.0295(10) Uani 1 1 d . . . . .
H12A H 0.781285 0.448388 0.851974 0.035 Uiso 1 1 calc R U . . .
H12B H 0.650368 0.448847 0.891818 0.035 Uiso 1 1 calc R U . . .
C13 C 0.7872(5) 0.5464(3) 0.9433(3) 0.0304(11) Uani 1 1 d . . . . .
H13A H 0.722730 0.586251 0.963389 0.036 Uiso 1 1 calc R U . . .
H13B H 0.821866 0.509160 0.986761 0.036 Uiso 1 1 calc R U . . .
C14 C 0.9002(5) 0.6018(3) 0.9233(3) 0.0260(10) Uani 1 1 d . . . . .
H14A H 0.948612 0.632334 0.973341 0.031 Uiso 1 1 calc R U . . .
H14B H 0.962148 0.562201 0.900401 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5611(5) 0.6170(3) 0.5916(3) 0.0317(11) Uani 1 1 d . . . . .
H8A H 0.487688 0.572469 0.586974 0.038 Uiso 1 1 calc R U . . .
H8B H 0.568589 0.633828 0.537304 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5328(5) 0.6982(3) 0.6437(3) 0.0340(11) Uani 1 1 d . . . . .
H9A H 0.586954 0.749540 0.633229 0.041 Uiso 1 1 calc R U . . .
H9B H 0.438574 0.712423 0.630453 0.041 Uiso 1 1 calc R U . . .
C22 C 0.0311(4) 0.1892(3) 0.7059(3) 0.0231(9) Uani 1 1 d . . . . .
C23 C -0.0736(5) 0.2410(3) 0.7260(3) 0.0272(10) Uani 1 1 d . . . . .
C24 C -0.1911(5) 0.2469(3) 0.6737(3) 0.0330(12) Uani 1 1 d . . . . .
H24 H -0.259769 0.282173 0.688661 0.040 Uiso 1 1 calc R U . . .
C25 C -0.2066(5) 0.2006(4) 0.5991(3) 0.0380(13) Uani 1 1 d . . . . .
C26 C -0.1067(5) 0.1519(4) 0.5750(3) 0.0317(11) Uani 1 1 d . . . . .
H26 H -0.118248 0.122118 0.523028 0.038 Uiso 1 1 calc R U . . .
C27 C 0.0131(4) 0.1465(3) 0.6280(3) 0.0240(9) Uani 1 1 d . . . . .
C28 C 0.1193(5) 0.1026(3) 0.5965(3) 0.0264(10) Uani 1 1 d . . . . .
H28 H 0.102887 0.080507 0.541980 0.032 Uiso 1 1 calc R U . . .
C42 C 0.2204(4) -0.0812(3) 0.8059(3) 0.0197(9) Uani 1 1 d . . . . .
C41 C 0.1945(4) -0.1713(3) 0.7787(3) 0.0206(9) Uani 1 1 d . . . . .
C40 C 0.2019(4) -0.2388(3) 0.8291(3) 0.0240(9) Uani 1 1 d . . . . .
H40 H 0.180393 -0.298295 0.808872 0.029 Uiso 1 1 calc R U . . .
C39 C 0.2419(4) -0.2170(3) 0.9106(3) 0.0245(9) Uani 1 1 d . . . . .
C38 C 0.2702(4) -0.1310(3) 0.9412(3) 0.0236(9) Uani 1 1 d . . . . .
H38 H 0.296997 -0.117713 0.996987 0.028 Uiso 1 1 calc R U . . .
C37 C 0.2590(4) -0.0628(3) 0.8890(3) 0.0200(9) Uani 1 1 d . . . . .
C36 C 0.2781(4) 0.0267(3) 0.9254(3) 0.0237(9) Uani 1 1 d . . . . .
H36 H 0.289626 0.034238 0.982064 0.028 Uiso 1 1 calc R U . . .
C32 C 0.5567(5) 0.1724(3) 0.8077(3) 0.0295(10) Uani 1 1 d . . . . .
H32A H 0.570273 0.142048 0.857750 0.035 Uiso 1 1 calc R U . . .
H32B H 0.624601 0.220690 0.812036 0.035 Uiso 1 1 calc R U . . .
C31 C 0.5664(4) 0.1082(3) 0.7373(3) 0.0290(10) Uani 1 1 d . . . . .
H31A H 0.560167 0.139667 0.687988 0.035 Uiso 1 1 calc R U . . .
H31B H 0.652236 0.078899 0.745554 0.035 Uiso 1 1 calc R U . . .
C30 C 0.4223(5) -0.0052(3) 0.6496(3) 0.0296(10) Uani 1 1 d . . . . .
H30A H 0.372500 -0.061098 0.652983 0.036 Uiso 1 1 calc R U . . .
H30B H 0.503798 -0.019771 0.627843 0.036 Uiso 1 1 calc R U . . .
C29 C 0.3384(5) 0.0542(4) 0.5949(3) 0.0308(11) Uani 1 1 d . . . . .
H29A H 0.394362 0.102756 0.580902 0.037 Uiso 1 1 calc R U . . .
H29B H 0.298090 0.019657 0.544952 0.037 Uiso 1 1 calc R U . . .
C35 C 0.2759(5) 0.1815(3) 0.9366(3) 0.0297(10) Uani 1 1 d . . . . .
H35A H 0.270774 0.168941 0.992308 0.036 Uiso 1 1 calc R U . . .
H35B H 0.194847 0.211978 0.915594 0.036 Uiso 1 1 calc R U . . .
C34 C 0.3944(5) 0.2421(3) 0.9363(3) 0.0306(11) Uani 1 1 d . . . . .
H34A H 0.392554 0.292691 0.976310 0.037 Uiso 1 1 calc R U . . .
H34B H 0.475503 0.209644 0.952909 0.037 Uiso 1 1 calc R U . . .
C33 C 0.4015(5) 0.2773(3) 0.8564(3) 0.0314(11) Uani 1 1 d . . . . .
H33A H 0.318279 0.306835 0.838288 0.038 Uiso 1 1 calc R U . . .
H33B H 0.474508 0.322360 0.863098 0.038 Uiso 1 1 calc R U . . .
N9 N 0.5633(4) 0.8753(3) 0.8499(2) 0.0274(9) Uani 1 1 d . . . . .
N1 N 0.6861(4) 0.5791(3) 0.6281(2) 0.0241(8) Uani 1 1 d . . . . .
N4 N 0.8574(3) 0.6689(2) 0.8661(2) 0.0196(7) Uani 1 1 d . . . . .
N2 N 0.5642(4) 0.6809(3) 0.7295(2) 0.0264(8) Uani 1 1 d . . . . .
H2 H 0.568911 0.739015 0.761899 0.032 Uiso 1 1 calc R U . . .
N5 N 0.2343(4) 0.0910(3) 0.6364(2) 0.0251(8) Uani 1 1 d . . . . .
N8 N 0.2809(4) 0.0970(2) 0.8880(2) 0.0225(8) Uani 1 1 d . . . . .
N7 N 0.4227(4) 0.2083(2) 0.7938(2) 0.0227(8) Uani 1 1 d . . . . .
H7A H 0.418809 0.239759 0.743883 0.027 Uiso 1 1 calc R U . . .
N6 N 0.4566(4) 0.0416(3) 0.7298(2) 0.0238(8) Uani 1 1 d . . . . .
H6 H 0.484925 -0.003813 0.768165 0.029 Uiso 1 1 calc R U . . .
N10 N 0.4673(4) 0.3628(3) 0.6610(3) 0.0281(9) Uani 1 1 d . . . . .
O1 O 0.9033(3) 0.5496(2) 0.74017(19) 0.0241(7) Uani 1 1 d . . . . .
O2 O 0.8214(3) 0.7376(2) 0.71728(18) 0.0243(7) Uani 1 1 d . . . . .
O3 O 0.1382(3) 0.1826(2) 0.75775(19) 0.0252(7) Uani 1 1 d . . . . .
O4 O 0.2047(3) -0.0195(2) 0.75572(18) 0.0234(7) Uani 1 1 d . . . . .
O9 O 0.4473(4) 0.4254(3) 0.6175(3) 0.0515(11) Uani 1 1 d . . . . .
O8 O 0.5567(4) 0.3667(2) 0.7192(2) 0.0363(8) Uani 1 1 d . . . . .
O10 O 0.3937(3) 0.2937(2) 0.6444(2) 0.0327(8) Uani 1 1 d . . . . .
O6 O 0.5751(4) 0.9509(3) 0.8856(2) 0.0376(8) Uani 1 1 d . . . . .
O5 O 0.5330(4) 0.8676(2) 0.7749(2) 0.0360(8) Uani 1 1 d . . . . .
O7 O 0.5795(4) 0.8065(3) 0.8857(2) 0.0407(9) Uani 1 1 d . . . . .
Fe1 Fe 0.76011(7) 0.62636(4) 0.74753(4) 0.01879(14) Uani 1 1 d . . . . .
Fe2 Fe 0.27869(7) 0.09985(4) 0.76350(4) 0.01970(15) Uani 1 1 d . . . . .
Br1 Br 1.17788(5) 0.49135(3) 0.79404(3) 0.02744(11) Uani 1 1 d . . . . .
Br2 Br 1.08850(5) 0.30882(3) 0.48625(3) 0.03065(12) Uani 1 1 d . . . . .
Br4 Br 0.78922(6) 0.88473(3) 0.60536(3) 0.03218(12) Uani 1 1 d . . . . .
Br3 Br 0.92344(5) 1.09679(3) 0.89366(3) 0.02791(11) Uani 1 1 d . . . . .
Br5 Br -0.04940(5) 0.30698(3) 0.82581(4) 0.03374(12) Uani 1 1 d . . . . .
Br8 Br 0.14685(5) -0.20121(3) 0.66750(3) 0.03069(12) Uani 1 1 d . . . . .
Br7 Br 0.25468(5) -0.31003(4) 0.98075(4) 0.03839(14) Uani 1 1 d . . . . .
Br6 Br -0.36792(6) 0.20670(6) 0.52747(4) 0.0618(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Br Br -0.6763 1.2805 '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'
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 -9 6 0.0402
-1 9 -3 0.0316
-4 2 9 0.0934
4 -1 -9 0.0647
3 -9 -1 0.0645
0 -5 10 0.0400
7 0 0 0.0906
-7 -1 1 0.0949
-5 3 -5 0.0623
-1 5 -9 0.0217
0 6 8 0.0482
0 -7 -7 0.0226
-1 -9 -2 0.0342
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
C2 C1 C6 116.9(4) . . ?
O1 C1 C2 119.9(4) . . ?
O1 C1 C6 123.2(4) . . ?
C1 C2 Br1 117.8(3) . . ?
C3 C2 C1 123.0(4) . . ?
C3 C2 Br1 119.2(3) . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.2(4) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 Br2 118.9(3) . . ?
C5 C4 C3 121.7(4) . . ?
C5 C4 Br2 119.4(4) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(4) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C7 122.1(4) . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 C7 117.5(4) . . ?
C6 C7 H7 117.2 . . ?
N1 C7 C6 125.7(4) . . ?
N1 C7 H7 117.2 . . ?
C20 C21 C16 116.2(4) . . ?
O2 C21 C20 120.7(4) . . ?
O2 C21 C16 123.1(4) . . ?
C21 C20 Br4 118.4(3) . . ?
C19 C20 C21 123.3(4) . . ?
C19 C20 Br4 118.2(3) . . ?
C20 C19 H19 120.7 . . ?
C20 C19 C18 118.6(4) . . ?
C18 C19 H19 120.7 . . ?
C19 C18 Br3 118.4(3) . . ?
C17 C18 C19 121.1(4) . . ?
C17 C18 Br3 120.4(3) . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.8(4) . . ?
C16 C17 H17 120.1 . . ?
C21 C16 C15 122.4(4) . . ?
C17 C16 C21 121.0(4) . . ?
C17 C16 C15 116.5(4) . . ?
C16 C15 H15 117.3 . . ?
N4 C15 C16 125.5(4) . . ?
N4 C15 H15 117.3 . . ?
H10A C10 H10B 108.5 . . ?
C11 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
N2 C10 H10A 110.2 . . ?
N2 C10 H10B 110.2 . . ?
N2 C10 C11 107.3(4) . . ?
C10 C11 H11A 110.2 . . ?
C10 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
N3 C11 C10 107.7(4) . . ?
N3 C11 H11A 110.2 . . ?
N3 C11 H11B 110.2 . . ?
C11 N3 H3A 105.0 . . ?
C11 N3 Fe1 108.6(3) . . ?
C12 N3 C11 111.7(4) . . ?
C12 N3 H3A 105.0 . . ?
C12 N3 Fe1 120.2(3) . . ?
Fe1 N3 H3A 105.0 . . ?
N3 C12 H12A 108.7 . . ?
N3 C12 H12B 108.7 . . ?
N3 C12 C13 114.0(4) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C12 113.6(4) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N4 C14 C13 113.6(4) . . ?
N4 C14 H14A 108.8 . . ?
N4 C14 H14B 108.8 . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
N1 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
N1 C8 C9 109.2(4) . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N2 C9 C8 109.9(4) . . ?
N2 C9 H9A 109.7 . . ?
N2 C9 H9B 109.7 . . ?
C27 C22 C23 116.8(4) . . ?
O3 C22 C23 120.5(4) . . ?
O3 C22 C27 122.8(4) . . ?
C22 C23 Br5 118.6(4) . . ?
C24 C23 C22 122.2(5) . . ?
C24 C23 Br5 119.2(4) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.0(4) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 Br6 119.5(4) . . ?
C26 C25 C24 121.5(5) . . ?
C26 C25 Br6 119.0(4) . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.4(5) . . ?
C27 C26 H26 120.3 . . ?
C22 C27 C28 121.8(4) . . ?
C26 C27 C22 121.0(4) . . ?
C26 C27 C28 116.9(4) . . ?
C27 C28 H28 117.4 . . ?
N5 C28 C27 125.3(5) . . ?
N5 C28 H28 117.4 . . ?
C37 C42 C41 116.2(4) . . ?
O4 C42 C41 120.7(4) . . ?
O4 C42 C37 123.0(4) . . ?
C42 C41 Br8 118.5(3) . . ?
C40 C41 C42 123.5(4) . . ?
C40 C41 Br8 118.0(3) . . ?
C41 C40 H40 121.0 . . ?
C41 C40 C39 117.9(4) . . ?
C39 C40 H40 121.0 . . ?
C40 C39 Br7 118.3(3) . . ?
C38 C39 C40 121.8(4) . . ?
C38 C39 Br7 119.9(4) . . ?
C39 C38 H38 120.3 . . ?
C39 C38 C37 119.4(4) . . ?
C37 C38 H38 120.3 . . ?
C42 C37 C36 121.9(4) . . ?
C38 C37 C42 121.2(4) . . ?
C38 C37 C36 116.7(4) . . ?
C37 C36 H36 117.0 . . ?
N8 C36 C37 125.9(4) . . ?
N8 C36 H36 117.0 . . ?
H32A C32 H32B 108.6 . . ?
C31 C32 H32A 110.3 . . ?
C31 C32 H32B 110.3 . . ?
N7 C32 H32A 110.3 . . ?
N7 C32 H32B 110.3 . . ?
N7 C32 C31 106.9(4) . . ?
C32 C31 H31A 110.1 . . ?
C32 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
N6 C31 C32 108.1(4) . . ?
N6 C31 H31A 110.1 . . ?
N6 C31 H31B 110.1 . . ?
H30A C30 H30B 108.3 . . ?
C29 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
N6 C30 H30A 109.9 . . ?
N6 C30 H30B 109.9 . . ?
N6 C30 C29 108.8(4) . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
N5 C29 C30 109.0(4) . . ?
N5 C29 H29A 109.9 . . ?
N5 C29 H29B 109.9 . . ?
H35A C35 H35B 107.8 . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
N8 C35 H35A 109.1 . . ?
N8 C35 H35B 109.1 . . ?
N8 C35 C34 112.7(4) . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C33 C34 C35 114.1(4) . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
N7 C33 C34 113.7(4) . . ?
N7 C33 H33A 108.8 . . ?
N7 C33 H33B 108.8 . . ?
O6 N9 O5 119.1(4) . . ?
O7 N9 O6 122.7(4) . . ?
O7 N9 O5 118.2(4) . . ?
C7 N1 C8 116.9(4) . . ?
C7 N1 Fe1 127.2(3) . . ?
C8 N1 Fe1 116.0(3) . . ?
C15 N4 C14 115.6(4) . . ?
C15 N4 Fe1 124.6(3) . . ?
C14 N4 Fe1 119.5(3) . . ?
C10 N2 C9 113.8(4) . . ?
C10 N2 H2 107.9 . . ?
C10 N2 Fe1 112.2(3) . . ?
C9 N2 H2 107.9 . . ?
C9 N2 Fe1 106.9(3) . . ?
Fe1 N2 H2 107.9 . . ?
C28 N5 C29 119.7(4) . . ?
C28 N5 Fe2 124.2(3) . . ?
C29 N5 Fe2 115.2(3) . . ?
C36 N8 C35 115.8(4) . . ?
C36 N8 Fe2 125.3(3) . . ?
C35 N8 Fe2 118.8(3) . . ?
C32 N7 C33 112.9(4) . . ?
C32 N7 H7A 105.1 . . ?
C32 N7 Fe2 109.1(3) . . ?
C33 N7 H7A 105.1 . . ?
C33 N7 Fe2 118.3(3) . . ?
Fe2 N7 H7A 105.1 . . ?
C31 N6 H6 107.3 . . ?
C31 N6 Fe2 111.5(3) . . ?
C30 N6 C31 114.4(4) . . ?
C30 N6 H6 107.3 . . ?
C30 N6 Fe2 108.7(3) . . ?
Fe2 N6 H6 107.3 . . ?
O9 N10 O10 118.7(4) . . ?
O8 N10 O9 121.7(4) . . ?
O8 N10 O10 119.6(4) . . ?
C1 O1 Fe1 135.1(3) . . ?
C21 O2 Fe1 131.1(3) . . ?
C22 O3 Fe2 132.3(3) . . ?
C42 O4 Fe2 131.1(3) . . ?
N3 Fe1 N2 77.97(15) . . ?
N1 Fe1 N3 97.96(15) . . ?
N1 Fe1 N4 173.25(14) . . ?
N1 Fe1 N2 78.02(15) . . ?
N4 Fe1 N3 84.88(14) . . ?
N4 Fe1 N2 108.61(14) . . ?
O1 Fe1 N3 95.20(14) . . ?
O1 Fe1 N1 86.36(14) . . ?
O1 Fe1 N4 87.29(13) . . ?
O1 Fe1 N2 161.79(15) . . ?
O1 Fe1 O2 104.40(14) . . ?
O2 Fe1 N3 157.95(14) . . ?
O2 Fe1 N1 93.33(14) . . ?
O2 Fe1 N4 86.04(14) . . ?
O2 Fe1 N2 85.99(15) . . ?
N5 Fe2 N7 104.71(15) . . ?
N5 Fe2 N6 78.05(14) . . ?
N8 Fe2 N5 167.63(15) . . ?
N8 Fe2 N7 86.29(15) . . ?
N8 Fe2 N6 110.35(14) . . ?
N7 Fe2 N6 77.81(14) . . ?
O3 Fe2 N5 84.37(14) . . ?
O3 Fe2 N8 90.08(14) . . ?
O3 Fe2 N7 89.98(14) . . ?
O3 Fe2 N6 155.13(14) . . ?
O3 Fe2 O4 109.53(14) . . ?
O4 Fe2 N5 85.96(14) . . ?
O4 Fe2 N8 85.49(14) . . ?
O4 Fe2 N7 158.80(14) . . ?
O4 Fe2 N6 86.81(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.405(6) . ?
C1 C6 1.413(6) . ?
C1 O1 1.312(5) . ?
C2 C3 1.379(6) . ?
C2 Br1 1.900(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(7) . ?
C4 C5 1.371(6) . ?
C4 Br2 1.903(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(6) . ?
C6 C7 1.452(6) . ?
C7 H7 0.9500 . ?
C7 N1 1.284(6) . ?
C21 C20 1.409(6) . ?
C21 C16 1.409(6) . ?
C21 O2 1.307(5) . ?
C20 C19 1.379(6) . ?
C20 Br4 1.897(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.387(6) . ?
C18 C17 1.374(6) . ?
C18 Br3 1.889(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.408(6) . ?
C16 C15 1.457(6) . ?
C15 H15 0.9500 . ?
C15 N4 1.286(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.511(7) . ?
C10 N2 1.479(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 N3 1.477(6) . ?
N3 H3A 1.0000 . ?
N3 C12 1.477(6) . ?
N3 Fe1 2.173(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.518(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.513(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 N4 1.486(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.525(7) . ?
C8 N1 1.481(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 N2 1.487(6) . ?
C22 C23 1.416(6) . ?
C22 C27 1.414(7) . ?
C22 O3 1.305(5) . ?
C23 C24 1.389(7) . ?
C23 Br5 1.882(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(8) . ?
C25 C26 1.376(7) . ?
C25 Br6 1.901(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.412(7) . ?
C27 C28 1.443(6) . ?
C28 H28 0.9500 . ?
C28 N5 1.287(6) . ?
C42 C41 1.415(6) . ?
C42 C37 1.411(6) . ?
C42 O4 1.308(5) . ?
C41 C40 1.379(6) . ?
C41 Br8 1.895(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.394(7) . ?
C39 C38 1.376(7) . ?
C39 Br7 1.907(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.406(6) . ?
C37 C36 1.447(6) . ?
C36 H36 0.9500 . ?
C36 N8 1.284(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.503(7) . ?
C32 N7 1.480(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 N6 1.480(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.525(7) . ?
C30 N6 1.476(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 N5 1.469(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.508(7) . ?
C35 N8 1.480(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.507(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 N7 1.482(6) . ?
N9 O6 1.252(6) . ?
N9 O5 1.259(5) . ?
N9 O7 1.248(5) . ?
N1 Fe1 2.117(4) . ?
N4 Fe1 2.147(4) . ?
N2 H2 1.0000 . ?
N2 Fe1 2.177(4) . ?
N5 Fe2 2.129(4) . ?
N8 Fe2 2.116(4) . ?
N7 H7A 1.0000 . ?
N7 Fe2 2.163(4) . ?
N6 H6 1.0000 . ?
N6 Fe2 2.186(4) . ?
N10 O9 1.249(6) . ?
N10 O8 1.235(6) . ?
N10 O10 1.266(5) . ?
O1 Fe1 1.909(3) . ?
O2 Fe1 1.922(3) . ?
O3 Fe2 1.929(3) . ?
O4 Fe2 1.935(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
C1 C2 C3 C4 1.8(7) . . . . ?
C1 C6 C7 N1 -0.9(7) . . . . ?
C2 C1 C6 C5 2.5(6) . . . . ?
C2 C1 C6 C7 -173.3(4) . . . . ?
C2 C1 O1 Fe1 169.9(3) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C2 C3 C4 Br2 179.5(3) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C4 C5 C6 C1 -1.1(7) . . . . ?
C4 C5 C6 C7 175.0(4) . . . . ?
C5 C6 C7 N1 -176.9(5) . . . . ?
C6 C1 C2 C3 -2.9(7) . . . . ?
C6 C1 C2 Br1 175.7(3) . . . . ?
C6 C1 O1 Fe1 -9.2(7) . . . . ?
C6 C7 N1 C8 177.7(4) . . . . ?
C6 C7 N1 Fe1 -1.3(7) . . . . ?
C21 C20 C19 C18 -0.7(7) . . . . ?
C21 C16 C15 N4 -13.3(7) . . . . ?
C20 C21 C16 C17 0.4(6) . . . . ?
C20 C21 C16 C15 -176.1(4) . . . . ?
C20 C21 O2 Fe1 -155.9(3) . . . . ?
C20 C19 C18 C17 1.3(7) . . . . ?
C20 C19 C18 Br3 -176.0(3) . . . . ?
C19 C18 C17 C16 -1.0(6) . . . . ?
C18 C17 C16 C21 0.1(6) . . . . ?
C18 C17 C16 C15 176.8(4) . . . . ?
C17 C16 C15 N4 170.0(4) . . . . ?
C16 C21 C20 C19 -0.1(6) . . . . ?
C16 C21 C20 Br4 -177.3(3) . . . . ?
C16 C21 O2 Fe1 25.9(6) . . . . ?
C16 C15 N4 C14 172.1(4) . . . . ?
C16 C15 N4 Fe1 -1.2(6) . . . . ?
C10 C11 N3 C12 -176.0(4) . . . . ?
C10 C11 N3 Fe1 49.1(4) . . . . ?
C11 C10 N2 C9 156.7(4) . . . . ?
C11 C10 N2 Fe1 35.2(5) . . . . ?
C11 N3 C12 C13 -69.8(5) . . . . ?
N3 C12 C13 C14 -64.3(5) . . . . ?
C12 C13 C14 N4 66.0(5) . . . . ?
C13 C14 N4 C15 123.7(4) . . . . ?
C13 C14 N4 Fe1 -62.6(5) . . . . ?
C8 C9 N2 C10 -75.6(5) . . . . ?
C8 C9 N2 Fe1 48.8(5) . . . . ?
C9 C8 N1 C7 -165.7(4) . . . . ?
C9 C8 N1 Fe1 13.4(5) . . . . ?
C22 C23 C24 C25 0.0(7) . . . . ?
C22 C27 C28 N5 6.3(7) . . . . ?
C23 C22 C27 C26 -3.3(6) . . . . ?
C23 C22 C27 C28 170.9(4) . . . . ?
C23 C22 O3 Fe2 162.7(3) . . . . ?
C23 C24 C25 C26 -2.5(8) . . . . ?
C23 C24 C25 Br6 179.0(4) . . . . ?
C24 C25 C26 C27 2.0(8) . . . . ?
C25 C26 C27 C22 1.0(7) . . . . ?
C25 C26 C27 C28 -173.4(5) . . . . ?
C26 C27 C28 N5 -179.3(5) . . . . ?
C27 C22 C23 C24 2.8(7) . . . . ?
C27 C22 C23 Br5 -175.0(3) . . . . ?
C27 C22 O3 Fe2 -17.5(6) . . . . ?
C27 C28 N5 C29 -173.1(4) . . . . ?
C27 C28 N5 Fe2 18.3(7) . . . . ?
C42 C41 C40 C39 -2.5(6) . . . . ?
C42 C37 C36 N8 -10.2(7) . . . . ?
C41 C42 C37 C38 -0.2(6) . . . . ?
C41 C42 C37 C36 -174.9(4) . . . . ?
C41 C42 O4 Fe2 -158.3(3) . . . . ?
C41 C40 C39 C38 1.6(7) . . . . ?
C41 C40 C39 Br7 -179.2(3) . . . . ?
C40 C39 C38 C37 -0.2(7) . . . . ?
C39 C38 C37 C42 -0.5(6) . . . . ?
C39 C38 C37 C36 174.4(4) . . . . ?
C38 C37 C36 N8 174.9(4) . . . . ?
C37 C42 C41 C40 1.8(6) . . . . ?
C37 C42 C41 Br8 -178.3(3) . . . . ?
C37 C42 O4 Fe2 23.9(6) . . . . ?
C37 C36 N8 C35 168.6(4) . . . . ?
C37 C36 N8 Fe2 -6.9(7) . . . . ?
C32 C31 N6 C30 158.7(4) . . . . ?
C32 C31 N6 Fe2 34.8(4) . . . . ?
C31 C32 N7 C33 -176.4(4) . . . . ?
C31 C32 N7 Fe2 49.9(4) . . . . ?
C30 C29 N5 C28 -144.2(4) . . . . ?
C30 C29 N5 Fe2 25.5(5) . . . . ?
C29 C30 N6 C31 -79.2(5) . . . . ?
C29 C30 N6 Fe2 46.2(4) . . . . ?
C35 C34 C33 N7 -66.2(6) . . . . ?
C34 C35 N8 C36 121.1(5) . . . . ?
C34 C35 N8 Fe2 -63.1(5) . . . . ?
C34 C33 N7 C32 -70.0(5) . . . . ?
C34 C33 N7 Fe2 59.2(5) . . . . ?
N1 C8 C9 N2 -41.2(6) . . . . ?
N2 C10 C11 N3 -55.5(5) . . . . ?
N8 C35 C34 C33 67.5(6) . . . . ?
N7 C32 C31 N6 -55.6(5) . . . . ?
N6 C30 C29 N5 -47.1(5) . . . . ?
O1 C1 C2 C3 177.9(4) . . . . ?
O1 C1 C2 Br1 -3.5(6) . . . . ?
O1 C1 C6 C5 -178.4(4) . . . . ?
O1 C1 C6 C7 5.8(7) . . . . ?
O2 C21 C20 C19 -178.5(4) . . . . ?
O2 C21 C20 Br4 4.4(6) . . . . ?
O2 C21 C16 C17 178.7(4) . . . . ?
O2 C21 C16 C15 2.3(7) . . . . ?
O3 C22 C23 C24 -177.4(4) . . . . ?
O3 C22 C23 Br5 4.8(6) . . . . ?
O3 C22 C27 C26 177.0(4) . . . . ?
O3 C22 C27 C28 -8.9(7) . . . . ?
O4 C42 C41 C40 -176.2(4) . . . . ?
O4 C42 C41 Br8 3.8(6) . . . . ?
O4 C42 C37 C38 177.7(4) . . . . ?
O4 C42 C37 C36 3.0(7) . . . . ?
Fe1 N3 C12 C13 59.2(5) . . . . ?
Br1 C2 C3 C4 -176.8(3) . . . . ?
Br2 C4 C5 C6 -179.8(3) . . . . ?
Br4 C20 C19 C18 176.4(3) . . . . ?
Br3 C18 C17 C16 176.3(3) . . . . ?
Br5 C23 C24 C25 177.8(4) . . . . ?
Br8 C41 C40 C39 177.6(3) . . . . ?
Br7 C39 C38 C37 -179.3(3) . . . . ?
Br6 C25 C26 C27 -179.5(4) . . . . ?
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
-0.0062 -8.7172 5.8152 0.1335 0.5460 0.8271
-1.2401 9.3554 -3.3783 -0.1815 -0.7474 -0.6391
-4.4476 2.1463 8.7831 -0.1693 -0.7104 0.6831
4.3027 -0.8105 -9.3394 0.1444 0.6079 -0.7808
3.1600 -8.6848 -1.4758 0.2301 0.9539 0.1930
-0.0093 -5.3635 9.5789 -0.2737 0.2632 0.9251
6.5752 0.1242 -0.0740 -0.6974 0.6617 -0.2753
-6.6153 -0.8377 1.3475 0.6652 -0.6306 0.3998
-5.1250 2.8277 -5.1653 0.6934 -0.6598 -0.2897
-1.0444 5.1803 -9.2754 0.3771 -0.3612 -0.8528
-0.1462 6.1463 7.9897 -0.7963 -0.5457 0.2609
-0.1300 -6.8719 -7.1375 0.8147 0.5587 -0.1555
-1.4601 -9.1981 -1.6835 0.7589 0.5222 0.3891
