#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:51:51 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302694 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/94/7719419.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_7719419
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 Br2 Cl2 Fe N4 O2, Cl O4, 0.25[H2O], 0.25[CH4O]'
_chemical_formula_sum            'C21.25 H23.5 Br2 Cl3 Fe N4 O6.5'
_chemical_formula_weight         760.96
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-05-19
_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                94.646(2)
_cell_angle_beta                 100.438(2)
_cell_angle_gamma                91.507(2)
_cell_formula_units_Z            4
_cell_length_a                   10.9180(2)
_cell_length_b                   14.9925(4)
_cell_length_c                   16.8669(3)
_cell_measurement_reflns_used    24327
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      72.5700
_cell_measurement_theta_min      2.9210
_cell_volume                     2703.94(10)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 42.75a 64-bit (release 29-11-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (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_environment      N~2~
_diffrn_ambient_temperature      105(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  39.00   1.00    1.25    --  -42.08  17.00 -93.00  128
  2  ω   -123.00   5.00   1.00    1.25    --  -42.08 -17.00  97.00  128
  3  ω    -39.00  89.00   1.00    1.25    --   42.08 -17.00  97.00  128
  4  ω     -5.00 123.00   1.00    1.25    --   42.08  17.00 -93.00  128
  5  ω     58.00 178.00   1.00    5.01    --  104.49  17.00 -93.00  120
  6  ω     24.00 151.00   1.00    5.01    --  104.49 -17.00  97.00  127
  7  ω    -87.00  -6.00   1.00    1.25    --  -42.08 125.00 -90.00   81
  8  ω     10.00  42.00   1.00    1.25    --   42.08  76.00  88.06   32
  9  ω      8.00  34.00   1.00    1.25    --   42.08  83.00 151.96   26
 10  ω      9.00  42.00   1.00    1.25    --   42.08  81.00-167.57   33
 11  ω      8.00  34.00   1.00    1.25    --   42.08  83.00 109.77   26
 12  ω    103.00 178.00   1.00    5.01    --  104.49  77.00  90.00   75
 13  ω     31.00 109.00   1.00    5.01    --  104.49-111.00 120.00   78
 14  ω     31.00 130.00   1.00    5.01    --  104.49 -45.00 -60.00   99
 15  ω    104.00 178.00   1.00    5.01    --  104.49 111.00-150.00   74
 16  ω    104.00 178.00   1.00    5.01    --  104.49 111.00-180.00   74
 17  ω     31.00 109.00   1.00    5.01    --  104.49-111.00 -60.00   78
 18  ω     31.00 109.00   1.00    5.01    --  104.49-111.00-150.00   78
 19  ω     32.00 134.00   1.00    5.01    --  104.49 -61.00-180.00  102
 20  ω     77.00 177.00   1.00    5.01    --  104.49  53.00 122.36  100
 21  ω     22.00 106.00   1.00    5.01    --  104.49 -94.00 150.00   84
 22  ω   -114.00 -14.00   1.00    1.25    --  -42.08 -57.00 -60.00  100
 23  ω      7.00  33.00   1.00    1.25    --   42.08  84.00  19.37   26
 24  ω      9.00  42.00   1.00    1.25    --   42.08  79.00 -96.70   33
 25  ω     27.00  96.00   1.00    1.25    --   42.08-125.00-180.00   69
 26  ω      9.00  42.00   1.00    1.25    --   42.08  79.00 -34.99   33
 27  ω      9.00  42.00   1.00    1.25    --   42.08  80.00  53.91   33
 28  ω     74.00 178.00   1.00    5.01    --  104.49  67.00 -24.23  104
 29  ω     75.00 177.00   1.00    5.01    --  104.49  62.00  84.37  102
 30  ω     75.00 177.00   1.00    5.01    --  104.49  61.00-120.00  102
 31  ω     75.00 177.00   1.00    5.01    --  104.49  63.00  17.08  102
 32  ω     73.00 178.00   1.00    5.01    --  104.49  71.00 -81.86  105
 33  ω     75.00 177.00   1.00    5.01    --  104.49  61.00  60.00  102
 34  ω     77.00 177.00   1.00    5.01    --  104.49  54.00 -88.07  100
 35  ω     75.00 177.00   1.00    5.01    --  104.49  61.00-150.00  102
 36  ω     77.00 114.00   1.00    5.01    --  104.49  52.00 -34.32   37
 37  ω     52.00 178.00   1.00    5.01    --  104.49  15.00  30.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0235287000
_diffrn_orient_matrix_UB_12      0.0960235000
_diffrn_orient_matrix_UB_13      -0.0217470000
_diffrn_orient_matrix_UB_21      0.1375407000
_diffrn_orient_matrix_UB_22      -0.0198486000
_diffrn_orient_matrix_UB_23      -0.0007314000
_diffrn_orient_matrix_UB_31      -0.0339220000
_diffrn_orient_matrix_UB_32      -0.0321323000
_diffrn_orient_matrix_UB_33      -0.0906536000
_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  0.0786
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51318
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.534
_diffrn_reflns_theta_min         2.674
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.082
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.153
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (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    1.869
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.969
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         10477
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0510
_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)+(0.0496P)²+8.7942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9424
_reflns_number_total             10477
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01833a2.cif
_cod_data_source_block           2-6a_mor1847
_cod_depositor_comments
'Adding full bibliography for 7719387--7719420.cif.'
_cod_original_cell_volume        2703.93(10)
_cod_original_formula_sum        'C21.25 H23.50 Br2 Cl3 Fe N4 O6.50'
_cod_database_code               7719419
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C42 H44 N8 O12 Cl6 Fe2 Br4 '
_chemical_oxdiff_usercomment     EoinPasquetti_Morgan_EP127-1
_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.
;
_cell_oxdiff_angle_alpha         94.6461(18)
_cell_oxdiff_angle_beta          100.4376(16)
_cell_oxdiff_angle_gamma         91.5067(17)
_cell_oxdiff_length_a            10.91799(19)
_cell_oxdiff_length_b            14.9925(4)
_cell_oxdiff_length_c            16.8669(3)
_cell_oxdiff_measurement_reflns_used 24327
_cell_oxdiff_volume              2703.95(9)
_shelx_estimated_absorpt_t_max   0.404
_shelx_estimated_absorpt_t_min   0.131
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl6A-O11A = Cl6A-O12A = Cl6A-O10A = Cl6A-O9A
 1.5 with sigma of 0.02
 Cl6A-O11A \\sim Cl6A-O12A \\sim Cl6A-O10A \\sim Cl6A-O9A
 with sigma of 0.02
 O11A-O10A \\sim O12A-O9A \\sim O11A-O9A \\sim O12A-O10A \\sim O11A-O12A \\sim
O10A-O9A
 with sigma of 0.04
 Cl6A-O11A \\sim Cl6B-O12B
 with sigma of 0.02
 Cl6A-O12A \\sim Cl6B-O11B
 with sigma of 0.02
 Cl6A-O10A \\sim Cl6B-O9B
 with sigma of 0.02
 Cl6A-O9A \\sim Cl6B-O10B
 with sigma of 0.02
 O11A-O12A \\sim O12B-O11B
 with sigma of 0.04
 O11A-O10A \\sim O12B-O9B
 with sigma of 0.04
 O11A-O9A \\sim O12B-O10B
 with sigma of 0.04
 O12A-O10A \\sim O11B-O9B
 with sigma of 0.04
 O12A-O9A \\sim O11B-O10B
 with sigma of 0.04
 O10A-O9A \\sim O9B-O10B
 with sigma of 0.04
 Cl5A-O7A \\sim Cl5B-O7B
 with sigma of 0.02
 Cl5A-O6A \\sim Cl5B-O6B
 with sigma of 0.02
 Cl5A-O8A \\sim Cl5B-O8B
 with sigma of 0.02
 O7A-O6A \\sim O7B-O6B
 with sigma of 0.04
 O7A-O8A \\sim O7B-O8B
 with sigma of 0.04
 O6A-O8A \\sim O6B-O8B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl6A \\sim O11A \\sim O12A \\sim O10A \\sim O9A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 Cl6A, O11A, O12A, O10A, O9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl6B)=Sof(O9B)=Sof(O12B)=Sof(O11B)=Sof(O10B)=1-FVAR(1)
 Sof(Cl6A)=Sof(O11A)=Sof(O12A)=Sof(O10A)=Sof(O9A)=FVAR(1)
 Sof(Cl5B)=Sof(O6B)=Sof(O7B)=Sof(O8B)=1-FVAR(2)
 Sof(Cl5A)=Sof(O7A)=Sof(O6A)=Sof(O8A)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C11(H11A,H11B), C30(H30A,H30B), C32(H32A,H32B), C9(H9A,H9B),
 C35(H35A,H35B), C29(H29A,H29B), C10(H10A,H10B), C14(H14A,H14B), C12(H12A,H12B),
  C8(H8A,H8B), C34(H34A,H34B), C13(H13A,H13B), C33(H33A,H33B)
6.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C28(H28), C19(H19), C36(H36), C24(H24), C15(H15), C40(H40), C3(H3A),
  C7(H7A), C5(H5), C17(H17), C38(H38)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 4.096
_oxdiff_exptl_absorpt_empirical_full_min 0.476
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
Br3 Br 1.06418(4) 0.20179(3) 1.03885(3) 0.03082(12) Uani 1 1 d . . . . .
Br2 Br 0.24947(5) 0.29514(3) 0.77352(4) 0.03745(14) Uani 1 1 d . . . . .
Br4 Br 0.77622(5) -0.19418(3) 0.68050(4) 0.03684(14) Uani 1 1 d . . . . .
Br1 Br -0.02941(5) 0.68354(4) 0.47747(4) 0.04076(15) Uani 1 1 d . . . . .
Fe2 Fe 0.74845(6) 0.10359(5) 0.80509(5) 0.02388(16) Uani 1 1 d . . . . .
Fe1 Fe 0.27668(7) 0.59164(5) 0.69492(5) 0.02641(17) Uani 1 1 d . . . . .
Cl3 Cl 0.88279(12) -0.05366(8) 1.21211(8) 0.0369(3) Uani 1 1 d . . . . .
Cl2 Cl 0.16970(13) 0.43737(9) 1.07261(8) 0.0430(3) Uani 1 1 d . . . . .
Cl1 Cl 0.13316(13) 0.43222(10) 0.26319(8) 0.0454(3) Uani 1 1 d . . . . .
Cl4 Cl 0.82523(12) -0.04092(12) 0.39991(8) 0.0495(4) Uani 1 1 d . . . . .
Cl5A Cl 0.4641(3) 0.7495(2) 0.48701(14) 0.0423(7) Uani 0.783(8) 1 d D . P A 1
O4 O 0.8027(3) 0.0000(2) 0.7458(2) 0.0269(7) Uani 1 1 d . . . . .
O2 O 0.2167(3) 0.4870(2) 0.7381(2) 0.0284(7) Uani 1 1 d . . . . .
O3 O 0.8546(3) 0.1173(2) 0.9089(2) 0.0257(7) Uani 1 1 d . . . . .
O1 O 0.1691(3) 0.6004(2) 0.5939(2) 0.0328(7) Uani 1 1 d . . . . .
N5 N 0.6305(4) 0.0199(3) 0.8568(2) 0.0280(8) Uani 1 1 d . . . . .
O5 O 0.4577(4) 0.6692(3) 0.5291(3) 0.0525(11) Uani 1 1 d . . . . .
N8 N 0.8575(3) 0.1802(2) 0.7419(2) 0.0262(8) Uani 1 1 d . . . . .
N1 N 0.3833(4) 0.5047(3) 0.6321(3) 0.0295(9) Uani 1 1 d . . . . .
N4 N 0.1699(4) 0.6636(3) 0.7701(3) 0.0308(9) Uani 1 1 d . . . . .
N6 N 0.5728(4) 0.0935(3) 0.7151(3) 0.0313(9) Uani 1 1 d . . . . .
N7 N 0.6678(4) 0.2310(3) 0.8303(3) 0.0305(9) Uani 1 1 d . . . . .
N2 N 0.4566(4) 0.5888(3) 0.7797(3) 0.0331(9) Uani 1 1 d . . . . .
N3 N 0.3631(4) 0.7203(3) 0.6825(3) 0.0355(10) Uani 1 1 d . . . . .
O7A O 0.5706(7) 0.7449(5) 0.4467(5) 0.0505(18) Uani 0.783(8) 1 d D . P A 1
C21 C 0.2033(4) 0.4771(3) 0.8125(3) 0.0272(10) Uani 1 1 d . . . . .
C27 C 0.7676(4) 0.0147(3) 0.9868(3) 0.0272(10) Uani 1 1 d . . . . .
C6 C 0.2479(4) 0.4985(3) 0.4999(3) 0.0298(10) Uani 1 1 d . . . . .
C42 C 0.8114(4) -0.0069(3) 0.6693(3) 0.0260(9) Uani 1 1 d . . . . .
C22 C 0.8570(4) 0.0809(3) 0.9761(3) 0.0252(9) Uani 1 1 d . . . . .
C25 C 0.8732(4) -0.0014(3) 1.1226(3) 0.0286(10) Uani 1 1 d . . . . .
C26 C 0.7767(4) -0.0264(3) 1.0596(3) 0.0294(10) Uani 1 1 d . . . . .
H26 H 0.716396 -0.071134 1.065161 0.035 Uiso 1 1 calc R U . . .
C28 C 0.6580(4) -0.0116(3) 0.9260(3) 0.0304(10) Uani 1 1 d . . . . .
H28 H 0.602018 -0.055719 0.938442 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2061(4) 0.3795(3) 0.9229(3) 0.0334(11) Uani 1 1 d . . . . .
H19 H 0.217135 0.322134 0.942761 0.040 Uiso 1 1 calc R U . . .
C1 C 0.1657(4) 0.5643(3) 0.5204(3) 0.0293(10) Uani 1 1 d . . . . .
C36 C 0.8735(4) 0.1547(3) 0.6696(3) 0.0315(11) Uani 1 1 d . . . . .
H36 H 0.911820 0.196969 0.641723 0.038 Uiso 1 1 calc R U . . .
C2 C 0.0757(4) 0.5900(3) 0.4558(3) 0.0323(11) Uani 1 1 d . . . . .
C20 C 0.2162(4) 0.3925(3) 0.8441(3) 0.0301(10) Uani 1 1 d . . . . .
C23 C 0.9511(4) 0.1062(3) 1.0452(3) 0.0262(9) Uani 1 1 d . . . . .
C41 C 0.7982(4) -0.0923(3) 0.6244(3) 0.0303(10) Uani 1 1 d . . . . .
C24 C 0.9617(4) 0.0656(3) 1.1165(3) 0.0278(10) Uani 1 1 d . . . . .
H24 H 1.027582 0.082889 1.160601 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1470(4) 0.6361(3) 0.8364(3) 0.0304(10) Uani 1 1 d . . . . .
H15 H 0.107554 0.676491 0.869146 0.036 Uiso 1 1 calc R U . . .
C40 C 0.8006(4) -0.1028(4) 0.5431(3) 0.0363(12) Uani 1 1 d . . . . .
H40 H 0.787560 -0.160390 0.514274 0.044 Uiso 1 1 calc R U . . .
C3 C 0.0641(5) 0.5503(4) 0.3778(3) 0.0350(11) Uani 1 1 d . . . . .
H3A H 0.002017 0.568553 0.335822 0.042 Uiso 1 1 calc R U . . .
C16 C 0.1755(4) 0.5500(3) 0.8658(3) 0.0286(10) Uani 1 1 d . . . . .
C7 C 0.3523(5) 0.4714(3) 0.5588(3) 0.0331(11) Uani 1 1 d . . . . .
H7A H 0.401254 0.424954 0.541184 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2357(5) 0.4570(3) 0.4216(3) 0.0330(11) Uani 1 1 d . . . . .
H5 H 0.289858 0.411146 0.409861 0.040 Uiso 1 1 calc R U . . .
C31 C 0.4906(4) 0.1681(3) 0.7308(3) 0.0331(11) Uani 1 1 d . . . . .
H31A H 0.441656 0.153402 0.772313 0.040 Uiso 1 1 calc R U . . .
H31B H 0.432057 0.178314 0.680545 0.040 Uiso 1 1 calc R U . . .
C4 C 0.1441(5) 0.4834(4) 0.3612(3) 0.0380(12) Uani 1 1 d . . . . .
C37 C 0.8380(4) 0.0676(3) 0.6275(3) 0.0304(10) Uani 1 1 d . . . . .
C17 C 0.1615(4) 0.5355(3) 0.9443(3) 0.0322(10) Uani 1 1 d . . . . .
H17 H 0.139357 0.583433 0.978626 0.039 Uiso 1 1 calc R U . . .
C18 C 0.1794(4) 0.4524(3) 0.9725(3) 0.0328(11) Uani 1 1 d . . . . .
C11 C 0.4704(5) 0.7431(4) 0.7489(4) 0.0380(12) Uani 1 1 d . . . . .
H11A H 0.440604 0.765420 0.798659 0.046 Uiso 1 1 calc R U . . .
H11B H 0.524345 0.790635 0.734002 0.046 Uiso 1 1 calc R U . . .
C30 C 0.5114(5) 0.0044(3) 0.7194(3) 0.0362(12) Uani 1 1 d . . . . .
H30A H 0.558218 -0.043548 0.695975 0.043 Uiso 1 1 calc R U . . .
H30B H 0.425412 0.001646 0.687780 0.043 Uiso 1 1 calc R U . . .
C38 C 0.8440(4) 0.0567(4) 0.5449(3) 0.0356(11) Uani 1 1 d . . . . .
H38 H 0.862801 0.106744 0.517449 0.043 Uiso 1 1 calc R U . . .
C39 C 0.8223(5) -0.0276(4) 0.5035(3) 0.0379(12) Uani 1 1 d . . . . .
C32 C 0.5743(4) 0.2510(3) 0.7602(3) 0.0351(11) Uani 1 1 d . . . . .
H32A H 0.616442 0.268961 0.716386 0.042 Uiso 1 1 calc R U . . .
H32B H 0.523878 0.301085 0.775895 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5045(5) 0.4980(3) 0.7691(3) 0.0370(12) Uani 1 1 d . . . . .
H9A H 0.453798 0.454544 0.792135 0.044 Uiso 1 1 calc R U . . .
H9B H 0.591755 0.497347 0.798239 0.044 Uiso 1 1 calc R U . . .
C35 C 0.9222(5) 0.2642(3) 0.7808(4) 0.0367(12) Uani 1 1 d . . . . .
H35A H 0.973037 0.288288 0.743840 0.044 Uiso 1 1 calc R U . . .
H35B H 0.979668 0.250961 0.830595 0.044 Uiso 1 1 calc R U . . .
C29 C 0.5083(5) -0.0095(3) 0.8070(3) 0.0366(12) Uani 1 1 d . . . . .
H29A H 0.441699 0.025697 0.825458 0.044 Uiso 1 1 calc R U . . .
H29B H 0.490540 -0.073521 0.812505 0.044 Uiso 1 1 calc R U . . .
C10 C 0.5425(5) 0.6603(3) 0.7637(4) 0.0364(11) Uani 1 1 d . . . . .
H10A H 0.578906 0.641188 0.715656 0.044 Uiso 1 1 calc R U . . .
H10B H 0.611375 0.672680 0.810637 0.044 Uiso 1 1 calc R U . . .
C14 C 0.1133(5) 0.7466(3) 0.7436(4) 0.0376(12) Uani 1 1 d . . . . .
H14A H 0.063807 0.769937 0.783824 0.045 Uiso 1 1 calc R U . . .
H14B H 0.055197 0.732309 0.691502 0.045 Uiso 1 1 calc R U . . .
C12 C 0.2794(6) 0.7951(4) 0.6655(4) 0.0409(12) Uani 1 1 d . . . . .
H12A H 0.219782 0.778650 0.614476 0.049 Uiso 1 1 calc R U . . .
H12B H 0.329688 0.848452 0.657536 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4985(5) 0.4712(4) 0.6795(3) 0.0380(12) Uani 1 1 d . . . . .
H8A H 0.572520 0.496779 0.661830 0.046 Uiso 1 1 calc R U . . .
H8B H 0.498486 0.405159 0.670079 0.046 Uiso 1 1 calc R U . . .
O6A O 0.4778(7) 0.8255(4) 0.5466(4) 0.064(2) Uani 0.783(8) 1 d D . P A 1
C34 C 0.8351(5) 0.3350(3) 0.8027(4) 0.0378(12) Uani 1 1 d . . . . .
H34A H 0.779559 0.349606 0.752684 0.045 Uiso 1 1 calc R U . . .
H34B H 0.885073 0.390000 0.826168 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2065(5) 0.8193(4) 0.7329(4) 0.0434(13) Uani 1 1 d . . . . .
H13A H 0.266158 0.832350 0.784511 0.052 Uiso 1 1 calc R U . . .
H13B H 0.161566 0.874560 0.721051 0.052 Uiso 1 1 calc R U . . .
C33 C 0.7557(5) 0.3077(4) 0.8622(4) 0.0393(12) Uani 1 1 d . . . . .
H33A H 0.811103 0.291826 0.911858 0.047 Uiso 1 1 calc R U . . .
H33B H 0.707859 0.359477 0.877340 0.047 Uiso 1 1 calc R U . . .
O8A O 0.3517(8) 0.7553(8) 0.4290(5) 0.109(4) Uani 0.783(8) 1 d D . P A 1
Cl6A Cl 0.4564(5) 0.7784(3) 0.9808(4) 0.0438(12) Uani 0.597(9) 1 d D U P B 1
O11A O 0.5419(14) 0.7240(9) 0.9444(7) 0.099(5) Uani 0.597(9) 1 d D U P B 1
O12A O 0.3450(10) 0.7274(7) 0.9886(6) 0.094(4) Uani 0.597(9) 1 d D U P B 1
O10A O 0.5182(11) 0.8142(10) 1.0603(6) 0.074(4) Uani 0.597(9) 1 d D U P B 1
O9A O 0.4179(7) 0.8483(5) 0.9307(5) 0.058(2) Uani 0.597(9) 1 d D U P B 1
Cl6B Cl 0.4924(6) 0.7594(6) 0.9903(5) 0.0415(17) Uani 0.403(9) 1 d D . P B 2
O9B O 0.4846(18) 0.8436(9) 1.0381(11) 0.066(5) Uani 0.403(9) 1 d D . P B 2
O12B O 0.3808(12) 0.7416(18) 0.9326(8) 0.163(13) Uani 0.403(9) 1 d D . P B 2
O11B O 0.5981(10) 0.7643(7) 0.9524(8) 0.044(3) Uani 0.403(9) 1 d D . P B 2
O10B O 0.5035(14) 0.6927(8) 1.0484(7) 0.073(4) Uani 0.403(9) 1 d D . P B 2
Cl5B Cl 0.4039(11) 0.7194(5) 0.4624(6) 0.042(3) Uani 0.217(8) 1 d D . P A 2
O6B O 0.326(2) 0.7819(15) 0.4947(15) 0.076(9) Uani 0.217(8) 1 d D . P A 2
O7B O 0.508(3) 0.7618(19) 0.4360(19) 0.071(10) Uani 0.217(8) 1 d D . P A 2
O8B O 0.333(2) 0.6593(15) 0.3980(12) 0.068(7) Uani 0.217(8) 1 d D . P A 2
H2 H 0.441(5) 0.597(4) 0.830(4) 0.034(15) Uiso 1 1 d . . . . .
H6 H 0.587(6) 0.093(4) 0.666(4) 0.043(18) Uiso 1 1 d . . . . .
H7 H 0.620(6) 0.220(4) 0.868(4) 0.050(19) Uiso 1 1 d . . . . .
H3 H 0.388(7) 0.709(5) 0.641(5) 0.06(2) Uiso 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'
Cl Cl 0.3639 0.7018 '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
-2 0 1 0.0839
7 1 1 0.0159
3 -2 -10 0.1521
-5 -2 -5 0.1025
0 10 -1 0.0906
0 5 -10 0.1038
0 -3 -10 0.1528
1 8 5 0.1016
0 2 10 0.1340
-5 -7 2 0.0984
5 7 1 0.0549
-7 0 0 0.0649
0 -9 5 0.0899
-1 -9 -4 0.1385
6 -4 0 0.0560
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
O4 Fe2 N5 90.56(15) . . ?
O4 Fe2 N8 85.67(14) . . ?
O4 Fe2 N6 87.97(15) . . ?
O4 Fe2 N7 160.78(16) . . ?
O3 Fe2 O4 106.96(14) . . ?
O3 Fe2 N5 87.01(14) . . ?
O3 Fe2 N8 98.41(15) . . ?
O3 Fe2 N6 158.18(15) . . ?
O3 Fe2 N7 90.32(15) . . ?
N5 Fe2 N6 76.79(16) . . ?
N5 Fe2 N7 98.87(16) . . ?
N8 Fe2 N5 174.11(16) . . ?
N8 Fe2 N6 98.52(16) . . ?
N8 Fe2 N7 83.47(16) . . ?
N7 Fe2 N6 78.05(16) . . ?
O2 Fe1 N1 87.19(15) . . ?
O2 Fe1 N4 84.88(15) . . ?
O2 Fe1 N2 90.01(15) . . ?
O2 Fe1 N3 163.69(17) . . ?
O1 Fe1 O2 105.75(15) . . ?
O1 Fe1 N1 87.34(15) . . ?
O1 Fe1 N4 98.05(16) . . ?
O1 Fe1 N2 156.69(17) . . ?
O1 Fe1 N3 88.98(17) . . ?
N1 Fe1 N4 171.38(16) . . ?
N1 Fe1 N2 76.18(17) . . ?
N1 Fe1 N3 100.71(17) . . ?
N4 Fe1 N2 100.42(17) . . ?
N4 Fe1 N3 86.17(17) . . ?
N3 Fe1 N2 78.23(17) . . ?
O7A Cl5A O5 108.4(3) . . ?
O6A Cl5A O5 107.7(3) . . ?
O6A Cl5A O7A 111.0(5) . . ?
O8A Cl5A O5 109.8(6) . . ?
O8A Cl5A O7A 110.2(5) . . ?
O8A Cl5A O6A 109.7(5) . . ?
C42 O4 Fe2 126.2(3) . . ?
C21 O2 Fe1 128.4(3) . . ?
C22 O3 Fe2 134.5(3) . . ?
C1 O1 Fe1 134.2(3) . . ?
C28 N5 Fe2 125.9(3) . . ?
C28 N5 C29 116.7(4) . . ?
C29 N5 Fe2 117.3(3) . . ?
C36 N8 Fe2 122.2(3) . . ?
C36 N8 C35 117.5(4) . . ?
C35 N8 Fe2 120.3(3) . . ?
C7 N1 Fe1 126.1(3) . . ?
C7 N1 C8 116.2(4) . . ?
C8 N1 Fe1 117.3(3) . . ?
C15 N4 Fe1 123.3(3) . . ?
C15 N4 C14 117.7(4) . . ?
C14 N4 Fe1 119.0(3) . . ?
Fe2 N6 H6 111(4) . . ?
C31 N6 Fe2 111.2(3) . . ?
C31 N6 C30 111.7(4) . . ?
C31 N6 H6 110(4) . . ?
C30 N6 Fe2 107.3(3) . . ?
C30 N6 H6 106(4) . . ?
Fe2 N7 H7 104(4) . . ?
C32 N7 Fe2 109.9(3) . . ?
C32 N7 C33 112.9(4) . . ?
C32 N7 H7 103(4) . . ?
C33 N7 Fe2 116.8(3) . . ?
C33 N7 H7 109(4) . . ?
Fe1 N2 H2 108(4) . . ?
C9 N2 Fe1 107.5(3) . . ?
C9 N2 H2 108(4) . . ?
C10 N2 Fe1 109.3(3) . . ?
C10 N2 C9 113.2(4) . . ?
C10 N2 H2 111(4) . . ?
Fe1 N3 H3 100(5) . . ?
C11 N3 Fe1 111.0(3) . . ?
C11 N3 C12 113.8(4) . . ?
C11 N3 H3 109(6) . . ?
C12 N3 Fe1 117.1(4) . . ?
C12 N3 H3 104(5) . . ?
O2 C21 C20 120.8(4) . . ?
O2 C21 C16 122.5(4) . . ?
C20 C21 C16 116.7(5) . . ?
C22 C27 C28 122.7(4) . . ?
C26 C27 C22 121.6(4) . . ?
C26 C27 C28 115.6(4) . . ?
C1 C6 C7 122.1(5) . . ?
C5 C6 C1 122.0(5) . . ?
C5 C6 C7 115.9(5) . . ?
O4 C42 C41 120.3(4) . . ?
O4 C42 C37 123.0(4) . . ?
C37 C42 C41 116.7(4) . . ?
O3 C22 C27 123.3(4) . . ?
O3 C22 C23 121.2(4) . . ?
C27 C22 C23 115.5(4) . . ?
C26 C25 Cl3 118.8(4) . . ?
C26 C25 C24 121.3(4) . . ?
C24 C25 Cl3 119.9(4) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 C27 119.7(4) . . ?
C25 C26 H26 120.2 . . ?
N5 C28 C27 125.3(4) . . ?
N5 C28 H28 117.3 . . ?
C27 C28 H28 117.3 . . ?
C20 C19 H19 120.8 . . ?
C20 C19 C18 118.3(4) . . ?
C18 C19 H19 120.8 . . ?
O1 C1 C6 123.7(4) . . ?
O1 C1 C2 120.2(4) . . ?
C6 C1 C2 116.1(5) . . ?
N8 C36 H36 117.2 . . ?
N8 C36 C37 125.6(4) . . ?
C37 C36 H36 117.2 . . ?
C1 C2 Br1 118.3(4) . . ?
C3 C2 Br1 119.4(4) . . ?
C3 C2 C1 122.3(5) . . ?
C21 C20 Br2 117.1(4) . . ?
C19 C20 Br2 120.1(4) . . ?
C19 C20 C21 122.8(5) . . ?
C22 C23 Br3 118.0(3) . . ?
C24 C23 Br3 118.8(4) . . ?
C24 C23 C22 123.2(4) . . ?
C42 C41 Br4 117.8(4) . . ?
C40 C41 Br4 119.6(4) . . ?
C40 C41 C42 122.6(5) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 C25 118.6(4) . . ?
C23 C24 H24 120.7 . . ?
N4 C15 H15 116.9 . . ?
N4 C15 C16 126.2(5) . . ?
C16 C15 H15 116.9 . . ?
C41 C40 H40 120.6 . . ?
C41 C40 C39 118.9(5) . . ?
C39 C40 H40 120.6 . . ?
C2 C3 H3A 120.2 . . ?
C2 C3 C4 119.5(5) . . ?
C4 C3 H3A 120.2 . . ?
C21 C16 C15 120.6(5) . . ?
C17 C16 C21 120.0(4) . . ?
C17 C16 C15 119.0(5) . . ?
N1 C7 C6 125.5(5) . . ?
N1 C7 H7A 117.2 . . ?
C6 C7 H7A 117.2 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 H5 120.4 . . ?
N6 C31 H31A 110.3 . . ?
N6 C31 H31B 110.3 . . ?
N6 C31 C32 107.2(4) . . ?
H31A C31 H31B 108.5 . . ?
C32 C31 H31A 110.3 . . ?
C32 C31 H31B 110.3 . . ?
C3 C4 Cl1 120.9(4) . . ?
C5 C4 Cl1 118.4(4) . . ?
C5 C4 C3 120.8(5) . . ?
C42 C37 C36 121.5(5) . . ?
C38 C37 C42 120.7(5) . . ?
C38 C37 C36 117.4(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
C19 C18 Cl2 118.8(4) . . ?
C17 C18 Cl2 119.7(4) . . ?
C17 C18 C19 121.5(5) . . ?
N3 C11 H11A 110.0 . . ?
N3 C11 H11B 110.0 . . ?
N3 C11 C10 108.4(4) . . ?
H11A C11 H11B 108.4 . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
N6 C30 H30A 109.8 . . ?
N6 C30 H30B 109.8 . . ?
N6 C30 C29 109.2(4) . . ?
H30A C30 H30B 108.3 . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.6(5) . . ?
C39 C38 H38 120.2 . . ?
C40 C39 Cl4 118.9(4) . . ?
C38 C39 Cl4 119.8(4) . . ?
C38 C39 C40 121.3(5) . . ?
N7 C32 C31 109.0(4) . . ?
N7 C32 H32A 109.9 . . ?
N7 C32 H32B 109.9 . . ?
C31 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
N2 C9 H9A 109.8 . . ?
N2 C9 H9B 109.8 . . ?
N2 C9 C8 109.5(4) . . ?
H9A C9 H9B 108.2 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
N8 C35 H35A 108.8 . . ?
N8 C35 H35B 108.8 . . ?
N8 C35 C34 113.6(4) . . ?
H35A C35 H35B 107.7 . . ?
C34 C35 H35A 108.8 . . ?
C34 C35 H35B 108.8 . . ?
N5 C29 C30 108.9(4) . . ?
N5 C29 H29A 109.9 . . ?
N5 C29 H29B 109.9 . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
N2 C10 C11 108.4(4) . . ?
N2 C10 H10A 110.0 . . ?
N2 C10 H10B 110.0 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
N4 C14 H14A 108.7 . . ?
N4 C14 H14B 108.7 . . ?
N4 C14 C13 114.2(4) . . ?
H14A C14 H14B 107.6 . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
N3 C12 H12A 108.9 . . ?
N3 C12 H12B 108.9 . . ?
N3 C12 C13 113.3(4) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
N1 C8 C9 109.7(4) . . ?
N1 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C35 C34 C33 114.0(4) . . ?
H34A C34 H34B 107.6 . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
C14 C13 C12 113.9(5) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N7 C33 C34 113.6(5) . . ?
N7 C33 H33A 108.9 . . ?
N7 C33 H33B 108.9 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
O11A Cl6A O12A 112.1(9) . . ?
O11A Cl6A O10A 108.7(8) . . ?
O10A Cl6A O12A 108.5(8) . . ?
O9A Cl6A O11A 109.1(6) . . ?
O9A Cl6A O12A 107.4(7) . . ?
O9A Cl6A O10A 111.1(7) . . ?
O12B Cl6B O9B 109.8(13) . . ?
O12B Cl6B O11B 111.4(9) . . ?
O12B Cl6B O10B 109.5(11) . . ?
O11B Cl6B O9B 109.1(10) . . ?
O11B Cl6B O10B 112.2(9) . . ?
O10B Cl6B O9B 104.5(9) . . ?
O6B Cl5B O5 105.7(11) . . ?
O6B Cl5B O7B 113.0(16) . . ?
O6B Cl5B O8B 111.5(17) . . ?
O7B Cl5B O5 105.7(17) . . ?
O8B Cl5B O5 109.8(12) . . ?
O8B Cl5B O7B 110.8(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
Br3 C23 1.889(5) . ?
Br2 C20 1.893(5) . ?
Br4 C41 1.893(5) . ?
Br1 C2 1.889(5) . ?
Fe2 O4 1.943(3) . ?
Fe2 O3 1.909(3) . ?
Fe2 N5 2.120(4) . ?
Fe2 N8 2.112(4) . ?
Fe2 N6 2.213(4) . ?
Fe2 N7 2.168(4) . ?
Fe1 O2 1.930(3) . ?
Fe1 O1 1.902(3) . ?
Fe1 N1 2.116(4) . ?
Fe1 N4 2.123(4) . ?
Fe1 N2 2.214(4) . ?
Fe1 N3 2.167(4) . ?
Cl3 C25 1.744(5) . ?
Cl2 C18 1.743(5) . ?
Cl1 C4 1.747(6) . ?
Cl4 C39 1.749(5) . ?
Cl5A O5 1.453(5) . ?
Cl5A O7A 1.449(7) . ?
Cl5A O6A 1.444(6) . ?
Cl5A O8A 1.435(7) . ?
O4 C42 1.305(6) . ?
O2 C21 1.308(6) . ?
O3 C22 1.294(6) . ?
O1 C1 1.306(6) . ?
N5 C28 1.282(7) . ?
N5 C29 1.477(6) . ?
O5 Cl5B 1.449(11) . ?
N8 C36 1.292(7) . ?
N8 C35 1.472(6) . ?
N1 C7 1.277(7) . ?
N1 C8 1.486(6) . ?
N4 C15 1.286(7) . ?
N4 C14 1.470(6) . ?
N6 C31 1.488(6) . ?
N6 C30 1.492(7) . ?
N6 H6 0.87(7) . ?
N7 C32 1.472(6) . ?
N7 C33 1.479(7) . ?
N7 H7 0.92(7) . ?
N2 C9 1.480(7) . ?
N2 C10 1.480(6) . ?
N2 H2 0.89(6) . ?
N3 C11 1.478(7) . ?
N3 C12 1.479(7) . ?
N3 H3 0.80(8) . ?
C21 C20 1.416(6) . ?
C21 C16 1.433(7) . ?
C27 C22 1.418(6) . ?
C27 C26 1.405(7) . ?
C27 C28 1.451(7) . ?
C6 C1 1.415(7) . ?
C6 C7 1.460(7) . ?
C6 C5 1.397(7) . ?
C42 C41 1.424(7) . ?
C42 C37 1.420(7) . ?
C22 C23 1.426(7) . ?
C25 C26 1.375(7) . ?
C25 C24 1.398(7) . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.383(8) . ?
C19 C18 1.391(8) . ?
C1 C2 1.416(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.444(7) . ?
C2 C3 1.382(8) . ?
C23 C24 1.380(7) . ?
C41 C40 1.374(8) . ?
C24 H24 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.442(7) . ?
C40 H40 0.9500 . ?
C40 C39 1.392(8) . ?
C3 H3A 0.9500 . ?
C3 C4 1.391(8) . ?
C16 C17 1.393(7) . ?
C7 H7A 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.383(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.517(7) . ?
C37 C38 1.404(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.501(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.515(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.521(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.511(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.515(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.528(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.512(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
Cl6A O11A 1.442(8) . ?
Cl6A O12A 1.452(8) . ?
Cl6A O10A 1.442(8) . ?
Cl6A O9A 1.424(7) . ?
Cl6B O9B 1.455(11) . ?
Cl6B O12B 1.419(10) . ?
Cl6B O11B 1.421(9) . ?
Cl6B O10B 1.448(11) . ?
Cl5B O6B 1.424(14) . ?
Cl5B O7B 1.446(16) . ?
Cl5B O8B 1.444(17) . ?
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
Br3 C23 C24 C25 176.2(3) . . . . ?
Br4 C41 C40 C39 -177.2(3) . . . . ?
Br1 C2 C3 C4 177.9(4) . . . . ?
Fe2 O4 C42 C41 -152.3(3) . . . . ?
Fe2 O4 C42 C37 29.9(6) . . . . ?
Fe2 O3 C22 C27 -0.5(7) . . . . ?
Fe2 O3 C22 C23 -179.9(3) . . . . ?
Fe2 N5 C28 C27 9.6(7) . . . . ?
Fe2 N5 C29 C30 17.4(5) . . . . ?
Fe2 N8 C36 C37 -10.2(6) . . . . ?
Fe2 N8 C35 C34 -62.6(5) . . . . ?
Fe2 N6 C31 C32 36.5(5) . . . . ?
Fe2 N6 C30 C29 48.8(4) . . . . ?
Fe2 N7 C32 C31 46.3(5) . . . . ?
Fe2 N7 C33 C34 65.3(5) . . . . ?
Fe1 O2 C21 C20 -149.7(3) . . . . ?
Fe1 O2 C21 C16 30.2(6) . . . . ?
Fe1 O1 C1 C6 4.9(7) . . . . ?
Fe1 O1 C1 C2 -175.7(3) . . . . ?
Fe1 N1 C7 C6 11.2(7) . . . . ?
Fe1 N1 C8 C9 8.2(5) . . . . ?
Fe1 N4 C15 C16 -7.7(7) . . . . ?
Fe1 N4 C14 C13 -61.2(6) . . . . ?
Fe1 N2 C9 C8 48.7(5) . . . . ?
Fe1 N2 C10 C11 41.7(5) . . . . ?
Fe1 N3 C11 C10 41.7(5) . . . . ?
Fe1 N3 C12 C13 62.5(6) . . . . ?
Cl3 C25 C26 C27 -179.7(3) . . . . ?
Cl3 C25 C24 C23 -179.5(3) . . . . ?
O4 C42 C41 Br4 -3.0(5) . . . . ?
O4 C42 C41 C40 176.8(4) . . . . ?
O4 C42 C37 C36 8.2(7) . . . . ?
O4 C42 C37 C38 -178.8(4) . . . . ?
O2 C21 C20 Br2 -1.4(6) . . . . ?
O2 C21 C20 C19 178.3(4) . . . . ?
O2 C21 C16 C15 7.1(7) . . . . ?
O2 C21 C16 C17 179.6(4) . . . . ?
O3 C22 C23 Br3 5.3(6) . . . . ?
O3 C22 C23 C24 -176.1(4) . . . . ?
O1 C1 C2 Br1 4.8(6) . . . . ?
O1 C1 C2 C3 -176.4(4) . . . . ?
N8 C36 C37 C42 -16.9(7) . . . . ?
N8 C36 C37 C38 169.9(4) . . . . ?
N8 C35 C34 C33 61.1(6) . . . . ?
N4 C15 C16 C21 -16.8(7) . . . . ?
N4 C15 C16 C17 170.6(5) . . . . ?
N4 C14 C13 C12 64.7(7) . . . . ?
N6 C31 C32 N7 -54.7(5) . . . . ?
N6 C30 C29 N5 -43.6(5) . . . . ?
N2 C9 C8 N1 -37.7(6) . . . . ?
N3 C11 C10 N2 -55.4(6) . . . . ?
N3 C12 C13 C14 -66.1(7) . . . . ?
C21 C16 C17 C18 2.8(7) . . . . ?
C27 C22 C23 Br3 -174.2(3) . . . . ?
C27 C22 C23 C24 4.4(6) . . . . ?
C6 C1 C2 Br1 -175.7(3) . . . . ?
C6 C1 C2 C3 3.1(7) . . . . ?
C6 C5 C4 Cl1 178.6(4) . . . . ?
C6 C5 C4 C3 -0.2(7) . . . . ?
C42 C41 C40 C39 3.0(7) . . . . ?
C42 C37 C38 C39 0.7(7) . . . . ?
C22 C27 C26 C25 0.9(7) . . . . ?
C22 C27 C28 N5 1.1(7) . . . . ?
C22 C23 C24 C25 -2.4(7) . . . . ?
C26 C27 C22 O3 177.0(4) . . . . ?
C26 C27 C22 C23 -3.6(6) . . . . ?
C26 C27 C28 N5 177.8(5) . . . . ?
C26 C25 C24 C23 -0.7(7) . . . . ?
C28 N5 C29 C30 -159.1(4) . . . . ?
C28 C27 C22 O3 -6.5(7) . . . . ?
C28 C27 C22 C23 172.9(4) . . . . ?
C28 C27 C26 C25 -175.9(4) . . . . ?
C1 C6 C7 N1 -2.6(8) . . . . ?
C1 C6 C5 C4 2.7(7) . . . . ?
C1 C2 C3 C4 -0.8(7) . . . . ?
C36 N8 C35 C34 119.4(5) . . . . ?
C36 C37 C38 C39 173.9(4) . . . . ?
C2 C3 C4 Cl1 -179.5(4) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C20 C21 C16 C15 -173.0(4) . . . . ?
C20 C21 C16 C17 -0.5(6) . . . . ?
C20 C19 C18 Cl2 -178.6(3) . . . . ?
C20 C19 C18 C17 0.9(7) . . . . ?
C41 C42 C37 C36 -169.6(4) . . . . ?
C41 C42 C37 C38 3.3(6) . . . . ?
C41 C40 C39 Cl4 -179.9(4) . . . . ?
C41 C40 C39 C38 1.3(7) . . . . ?
C24 C25 C26 C27 1.4(7) . . . . ?
C15 N4 C14 C13 122.0(5) . . . . ?
C15 C16 C17 C18 175.5(4) . . . . ?
C16 C21 C20 Br2 178.7(3) . . . . ?
C16 C21 C20 C19 -1.6(7) . . . . ?
C16 C17 C18 Cl2 176.5(4) . . . . ?
C16 C17 C18 C19 -3.1(7) . . . . ?
C7 N1 C8 C9 -165.5(4) . . . . ?
C7 C6 C1 O1 -6.1(7) . . . . ?
C7 C6 C1 C2 174.4(4) . . . . ?
C7 C6 C5 C4 -175.8(4) . . . . ?
C5 C6 C1 O1 175.5(4) . . . . ?
C5 C6 C1 C2 -4.1(7) . . . . ?
C5 C6 C7 N1 176.0(5) . . . . ?
C31 N6 C30 C29 -73.2(5) . . . . ?
C37 C42 C41 Br4 174.9(3) . . . . ?
C37 C42 C41 C40 -5.2(6) . . . . ?
C37 C38 C39 Cl4 178.1(4) . . . . ?
C37 C38 C39 C40 -3.2(7) . . . . ?
C18 C19 C20 Br2 -178.9(3) . . . . ?
C18 C19 C20 C21 1.5(7) . . . . ?
C11 N3 C12 C13 -69.1(6) . . . . ?
C30 N6 C31 C32 156.3(4) . . . . ?
C32 N7 C33 C34 -63.5(6) . . . . ?
C9 N2 C10 C11 161.5(5) . . . . ?
C35 N8 C36 C37 167.8(4) . . . . ?
C35 C34 C33 N7 -64.1(6) . . . . ?
C29 N5 C28 C27 -174.2(4) . . . . ?
C10 N2 C9 C8 -72.1(5) . . . . ?
C14 N4 C15 C16 168.9(5) . . . . ?
C12 N3 C11 C10 176.3(4) . . . . ?
C8 N1 C7 C6 -175.8(5) . . . . ?
C33 N7 C32 C31 178.7(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
-1.9994 0.0011 0.9954 -0.0686 -0.2757 -0.0224
6.7300 0.8740 1.1366 0.2176 0.9075 -0.3594
2.7440 -1.9165 -10.2771 0.1040 0.4230 0.9002
-5.2191 -1.6216 -5.3412 -0.1624 -0.6817 0.7134
0.4680 9.6865 -0.7641 0.9578 -0.1273 -0.2579
0.0145 4.9371 -9.7229 0.6859 -0.0889 0.7223
-0.3842 -2.9680 -9.7980 -0.0810 0.0132 0.9966
0.5219 7.7858 5.4550 0.6413 -0.0867 -0.7624
0.3349 1.7609 10.2696 -0.0464 0.0036 -0.9989
-5.0008 -6.7105 2.2645 -0.8113 -0.5563 0.1800
4.6067 6.7101 1.0397 0.7301 0.4997 -0.4661
-6.9749 0.3810 0.0443 -0.1285 -0.9669 0.2203
-0.3426 -9.1216 4.6336 -0.9847 0.1305 -0.1153
-0.5495 -8.5955 -3.9268 -0.7529 0.0979 0.6508
6.3054 -4.4341 0.2125 -0.2820 0.9551 -0.0907
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 28.0 11.8 '1 water'
2 0.500 0.500 0.000 36.7 15.1 '1 methanol'
