data_a17743_2
_audit_creation_date               2020-07-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number       '2016/6'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety          
 'C24 H28 Br4 O8, C24 H15 Fe N3, F6 P, C4 H10 O'
_chemical_formula_sum              'C52 H53 Br4 F6 Fe N3 O9 P'
_chemical_formula_weight           1384.43
_chemical_melting_point            ?
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'
 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe' 'Fe' -1.1336 3.1974
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'
 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     12.1045(3)
_cell_length_b                     11.8380(4)
_cell_length_c                     39.6515(16)
_cell_angle_alpha                  90
_cell_angle_beta                   92.478(3)
_cell_angle_gamma                  90
_cell_volume                       5676.5(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      10157
_cell_measurement_temperature      90(2)
_cell_measurement_theta_max        73.0820
_cell_measurement_theta_min        3.5790
_shelx_estimated_absorpt_T_max     0.884
_shelx_estimated_absorpt_T_min     0.785
_exptl_absorpt_coefficient_mu      6.344
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.55656
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.620
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               2772
_exptl_crystal_size_max            0.04
_exptl_crystal_size_mid            0.03
_exptl_crystal_size_min            0.02
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1003
_diffrn_reflns_av_unetI/netI       0.0723
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.957
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         48
_diffrn_reflns_limit_l_min         -49
_diffrn_reflns_number              39030
_diffrn_reflns_point_group_measured_fraction_full  0.996
_diffrn_reflns_point_group_measured_fraction_max  0.957
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           74.889
_diffrn_reflns_theta_min           3.655
_diffrn_ambient_temperature        90
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.996
_diffrn_measured_fraction_theta_max  0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -23.00  38.00   0.50   15.00    --  -41.80  19.00 -60.00  122
  2  ω    -23.00  36.00   0.50   15.00    --  -41.80  19.00-120.00  118
  3  ω    -36.00  43.00   0.50   15.00    --   41.80 -37.00 -90.00  158
  4  ω     11.00  61.00   0.50   15.00    --   41.80-115.00  38.00  100
  5  ω     35.00  62.00   0.50   41.62    --  106.13-115.00  38.00   54
  6  ω     80.00 105.00   0.50   41.62    --  106.13 -94.00  60.00   50
  7  ω     35.00  71.00   0.50   41.62    --  106.13 -94.00  60.00   72
  8  ω     40.00  73.00   0.50   41.62    --  106.13 -61.00  60.00   66
  9  ω     33.00  71.00   0.50   41.62    --  106.13 -61.00  30.00   76
 10  ω     34.00 112.00   0.50   41.62    --  106.13-125.00  30.00  156
 11  ω     80.00 121.00   0.50   15.00    --   41.80-165.00-108.00   82
 12  ω    101.00 133.00   0.50   41.62    --  106.13-165.00-108.00   64
 13  ω     33.00  72.00   0.50   41.62    --  106.13 -61.00-180.00   78
 14  ω     99.00 160.00   0.50   41.62    --  106.13  77.00  90.00  122
 15  ω    145.00 170.00   0.50   41.62    --  106.13 115.00 127.00   50
 16  ω     58.00 106.00   0.50   15.00    --   41.80 165.00 -85.00   96
 17  ω    -68.00 -38.00   0.50   41.62    -- -102.00 115.00 127.00   60
 18  ω   -102.00 -28.00   0.50   41.62    -- -102.00  77.00 150.00  148
 19  ω   -109.00 -84.00   0.50   41.62    -- -102.00 115.00 127.00   50
 20  ω    -67.00 -28.00   0.50   41.62    -- -102.00  61.00 -60.00   78
 21  ω    -63.00 -38.00   0.50   15.00    --  -41.80 165.00 -85.00   50
 22  ω   -103.00 -78.00   0.50   41.62    -- -102.00 -30.00-150.00   50
 23  ω   -149.00-105.00   0.50   41.62    -- -102.00 -94.00 -60.00   88
 24  ω    -93.00 -66.00   0.50   41.62    -- -102.00-165.00-108.00   54
 25  ω   -106.00 -81.00   0.50   15.00    --  -41.80-165.00-108.00   50
 26  ω   -133.00 -87.00   0.50   41.62    -- -102.00-115.00  38.00   92
 27  ω   -173.00 -84.00   0.50   41.62    -- -102.00 -94.00 -90.00  178
 28  ω   -166.00-129.00   0.50   41.62    -- -102.00 -30.00-150.00   74
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0061371000
_diffrn_orient_matrix_UB_12        0.0155807000
_diffrn_orient_matrix_UB_13        -0.0384718000
_diffrn_orient_matrix_UB_21        0.0197995000
_diffrn_orient_matrix_UB_22        0.1275201000
_diffrn_orient_matrix_UB_23        0.0051696000
_diffrn_orient_matrix_UB_31        0.1255879000
_diffrn_orient_matrix_UB_32        -0.0208514000
_diffrn_orient_matrix_UB_33        0.0027852000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  7132
_reflns_number_total               11172
_reflns_odcompleteness_completeness  99.58
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection         'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction          'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.250
_refine_diff_density_min           -1.340
_refine_diff_density_rms           0.138
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.060
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       687
_refine_ls_number_reflns           11172
_refine_ls_number_restraints       918
_refine_ls_R_factor_all            0.1270
_refine_ls_R_factor_gt             0.0926
_refine_ls_restrained_S_all        1.058
_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)+(0.1553P)²+16.0891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2691
_refine_ls_wR_factor_ref           0.2965
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 N67(H67A,H67B), C6(H6A,H6B), C44(H44A,H44B), C13(H13A,H13B), C46(H46A,H46B),
 C29(H29A,H29B), C12(H12A,H12B), C22(H22A,H22B), C7(H7A,H7B), C9(H9A,H9B),
 C23(H23A,H23B), C10(H10A,H10B), C28(H28A,H28B), C26(H26A,H26B), C73(H73A,H73B),
  C75(H75A,H75B), C25(H25A,H25B)
3.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C3(H3), C19(H19), C16(H16), C52(H52), C51(H51), C49(H49), C48(H48),
 C63(H63), C64(H64), C62(H62), C60(H60), C61(H61)
3.c Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C(HA,HB,HC)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
 Br35 Br 1.41343(7) 0.66575(9) 0.26482(3) 0.0657(3) Uani 1 1 d . U . . .
 Br33 Br 1.42285(7) 0.38216(9) 0.26150(3) 0.0664(3) Uani 1 1 d . U . . .
 Br34 Br 0.23697(8) 0.35379(11) 0.44719(3) 0.0800(4) Uani 1 1 d . U . . .
 Br36 Br 0.23502(8) 0.63782(12) 0.44975(3) 0.0848(4) Uani 1 1 d . U . . .
 Fe1 Fe 0.87889(9) 0.49937(11) 0.25934(4) 0.0522(4) Uani 1 1 d . U . . .
 P1 P 1.33671(18) 0.00546(16) 0.35986(7) 0.0558(6) Uani 1 1 d . U . . .
 O5 O 1.1212(3) 0.6112(4) 0.35743(13) 0.0429(11) Uani 1 1 d . U . . .
 F5 F 1.3402(4) 0.1020(4) 0.38793(13) 0.0620(12) Uani 1 1 d . U . . .
 F3 F 1.4692(4) 0.0109(4) 0.35808(15) 0.0620(13) Uani 1 1 d . U . . .
 F1 F 1.3502(4) -0.0891(4) 0.38859(14) 0.0660(13) Uani 1 1 d . U . . .
 F4 F 1.3237(4) 0.1001(4) 0.33120(14) 0.0657(13) Uani 1 1 d . U . . .
 O30 O 1.1266(4) 0.3934(4) 0.35452(14) 0.0479(11) Uani 1 1 d . U . . .
 F2 F 1.3336(4) -0.0918(4) 0.33179(14) 0.0659(13) Uani 1 1 d . U . . .
 O14 O 0.5469(4) 0.6185(4) 0.36182(14) 0.0490(12) Uani 1 1 d . U . . .
 F6 F 1.2041(4) -0.0014(4) 0.36203(18) 0.0732(15) Uani 1 1 d . U . . .
 O21 O 0.5516(4) 0.3987(4) 0.36178(15) 0.0534(12) Uani 1 1 d . U . . .
 O8 O 0.9322(4) 0.7555(4) 0.37049(15) 0.0535(13) Uani 1 1 d . U . . .
 O11 O 0.7178(4) 0.7880(5) 0.35316(15) 0.0562(13) Uani 1 1 d . U . . .
 N67 N 0.7863(5) 0.5495(5) 0.36432(17) 0.0481(14) Uani 1 1 d . U . . .
 H67A H 0.789380 0.626272 0.363742 0.058 Uiso 1 1 calc R U . . .
 H67B H 0.714884 0.528826 0.359607 0.058 Uiso 1 1 calc R U . . .
 C4 C 1.1928(5) 0.5663(6) 0.33527(19) 0.0399(13) Uani 1 1 d . U . . .
 O24 O 0.7288(5) 0.2531(6) 0.34471(19) 0.0772(17) Uani 1 1 d . U . . .
 C31 C 1.1966(5) 0.4496(6) 0.3341(2) 0.0429(14) Uani 1 1 d . U . . .
 C32 C 1.2679(5) 0.3956(6) 0.3126(2) 0.0448(15) Uani 1 1 d . U . . .
 H32 H 1.271758 0.315453 0.312309 0.054 Uiso 1 1 calc R U . . .
 N57 N 0.5273(6) 0.6941(6) 0.49358(19) 0.0605(16) Uani 1 1 d . U . . .
 C3 C 1.2590(5) 0.6298(6) 0.3152(2) 0.0445(15) Uani 1 1 d . U . . .
 H3 H 1.257128 0.709940 0.316282 0.053 Uiso 1 1 calc R U . . .
 C2 C 1.3290(5) 0.5757(6) 0.2931(2) 0.0463(15) Uani 1 1 d . U . . .
 O27 O 0.9516(6) 0.2266(7) 0.3607(2) 0.093(2) Uani 1 1 d . U . . .
 C1 C 1.3329(6) 0.4583(7) 0.2918(2) 0.0484(16) Uani 1 1 d . U . . .
 N58 N 0.5494(6) 0.7922(7) 0.5038(2) 0.0654(17) Uani 1 1 d . U . . .
 C6 C 1.1291(5) 0.7304(6) 0.3634(2) 0.0467(16) Uani 1 1 d . U . . .
 H6A H 1.117444 0.772727 0.341952 0.056 Uiso 1 1 calc R U . . .
 H6B H 1.202748 0.750213 0.373492 0.056 Uiso 1 1 calc R U . . .
 C43 C 0.8258(5) 0.5534(6) 0.3041(2) 0.0462(15) Uani 1 1 d . U . . .
 C44 C 0.8570(6) 0.5032(6) 0.3374(2) 0.0450(15) Uani 1 1 d . U . . .
 H44A H 0.935632 0.519943 0.343174 0.054 Uiso 1 1 calc R U . . .
 H44B H 0.848170 0.420176 0.336156 0.054 Uiso 1 1 calc R U . . .
 C15 C 0.4743(5) 0.5660(7) 0.3823(2) 0.0479(15) Uani 1 1 d . U . . .
 C13 C 0.5306(6) 0.7381(7) 0.3570(2) 0.0505(16) Uani 1 1 d . U . . .
 H13A H 0.538056 0.777714 0.378949 0.061 Uiso 1 1 calc R U . . .
 H13B H 0.455415 0.752583 0.347075 0.061 Uiso 1 1 calc R U . . .
 C46 C 0.8192(7) 0.5109(7) 0.3990(2) 0.0532(17) Uani 1 1 d . U . . .
 H46A H 0.896824 0.533053 0.404286 0.064 Uiso 1 1 calc R U . . .
 H46B H 0.814917 0.427409 0.399890 0.064 Uiso 1 1 calc R U . . .
 C20 C 0.4769(6) 0.4475(7) 0.3821(2) 0.0511(16) Uani 1 1 d . U . . .
 C19 C 0.4066(6) 0.3878(8) 0.4017(2) 0.0559(18) Uani 1 1 d . U . . .
 H19 H 0.408536 0.307547 0.401347 0.067 Uiso 1 1 calc R U . . .
 C47 C 0.7469(6) 0.5599(7) 0.4250(2) 0.0535(16) Uani 1 1 d . U . . .
 C16 C 0.4003(6) 0.6219(8) 0.4021(2) 0.0532(17) Uani 1 1 d . U . . .
 H16 H 0.396545 0.702033 0.402139 0.064 Uiso 1 1 calc R U . . .
 C29 C 1.1406(7) 0.2732(7) 0.3577(2) 0.0596(19) Uani 1 1 d . U . . .
 H29A H 1.214909 0.255435 0.367707 0.071 Uiso 1 1 calc R U . . .
 H29B H 1.132873 0.236750 0.335217 0.071 Uiso 1 1 calc R U . . .
 C52 C 0.7496(7) 0.6740(7) 0.4318(2) 0.0600(19) Uani 1 1 d . U . . .
 H52 H 0.800113 0.721122 0.420717 0.072 Uiso 1 1 calc R U . . .
 C12 C 0.6149(6) 0.7805(7) 0.3339(2) 0.0540(17) Uani 1 1 d . U . . .
 H12A H 0.621965 0.728040 0.314718 0.065 Uiso 1 1 calc R U . . .
 H12B H 0.593192 0.855700 0.324972 0.065 Uiso 1 1 calc R U . . .
 C18 C 0.3334(6) 0.4420(8) 0.4219(2) 0.0578(18) Uani 1 1 d . U . . .
 C22 C 0.5389(6) 0.2789(7) 0.3560(2) 0.0574(18) Uani 1 1 d . U . . .
 H22A H 0.462652 0.261885 0.347479 0.069 Uiso 1 1 calc R U . . .
 H22B H 0.553573 0.236784 0.377264 0.069 Uiso 1 1 calc R U . . .
 C50 C 0.6067(7) 0.6521(7) 0.4707(2) 0.0562(17) Uani 1 1 d . U . . .
 C55 C 0.7336(6) 0.5214(7) 0.2826(2) 0.0531(17) Uani 1 1 d . U . . .
 C53 C 0.8844(7) 0.6419(7) 0.2879(2) 0.0564(18) Uani 1 1 d . U . . .
 C59 C 0.4681(8) 0.8390(8) 0.5245(3) 0.068(2) Uani 1 1 d . U . . .
 C7 C 1.0390(6) 0.7581(8) 0.3875(2) 0.0581(18) Uani 1 1 d . U . . .
 H7A H 1.041231 0.702753 0.406214 0.070 Uiso 1 1 calc R U . . .
 H7B H 1.052421 0.834131 0.397258 0.070 Uiso 1 1 calc R U . . .
 C51 C 0.6793(7) 0.7205(8) 0.4546(2) 0.0629(19) Uani 1 1 d . U . . .
 H51 H 0.681360 0.799290 0.459193 0.076 Uiso 1 1 calc R U . . .
 C9 C 0.8970(7) 0.8627(7) 0.3613(3) 0.0611(19) Uani 1 1 d . U . . .
 H9A H 0.956705 0.903104 0.349932 0.073 Uiso 1 1 calc R U . . .
 H9B H 0.878200 0.906204 0.381532 0.073 Uiso 1 1 calc R U . . .
 C54 C 0.8265(7) 0.6635(8) 0.2556(2) 0.0630(19) Uani 1 1 d . U . . .
 C49 C 0.6032(7) 0.5369(8) 0.4645(2) 0.0590(19) Uani 1 1 d . U . . .
 H49 H 0.554209 0.489652 0.476129 0.071 Uiso 1 1 calc R U . . .
 C17 C 0.3316(6) 0.5585(8) 0.4221(2) 0.0589(18) Uani 1 1 d . U . . .
 C48 C 0.6727(7) 0.4915(7) 0.4409(2) 0.0563(18) Uani 1 1 d . U . . .
 H48 H 0.669009 0.413177 0.435730 0.068 Uiso 1 1 calc R U . . .
 C56 C 0.7348(6) 0.5902(7) 0.2524(2) 0.0558(18) Uani 1 1 d . U . . .
 C23 C 0.6200(7) 0.2454(8) 0.3304(3) 0.064(2) Uani 1 1 d . U . . .
 H23A H 0.605061 0.166900 0.322884 0.077 Uiso 1 1 calc R U . . .
 H23B H 0.612106 0.295575 0.310502 0.077 Uiso 1 1 calc R U . . .
 C10 C 0.7960(7) 0.8520(7) 0.3374(3) 0.0617(19) Uani 1 1 d . U . . .
 H10A H 0.765719 0.927775 0.331850 0.074 Uiso 1 1 calc R U . . .
 H10B H 0.816348 0.814981 0.316151 0.074 Uiso 1 1 calc R U . . .
 C28 C 1.0532(7) 0.2317(9) 0.3799(3) 0.072(2) Uani 1 1 d . U . . .
 H28A H 1.073025 0.155836 0.388796 0.086 Uiso 1 1 calc R U . . .
 H28B H 1.046274 0.283589 0.399322 0.086 Uiso 1 1 calc R U . . .
 C38 C 0.9838(8) 0.3672(10) 0.2685(3) 0.078(2) Uani 1 1 d . U . . .
 C63 C 0.4268(11) 0.9851(9) 0.5635(3) 0.084(3) Uani 1 1 d . U . . .
 H63 H 0.451991 1.045707 0.577570 0.101 Uiso 1 1 calc R U . . .
 O31 O 0.0432(8) 0.1931(9) 0.4713(3) 0.118(3) Uani 1 1 d . U . . .
 C64 C 0.5000(9) 0.9313(9) 0.5434(3) 0.077(2) Uani 1 1 d . U . . .
 H64 H 0.573720 0.958331 0.542659 0.093 Uiso 1 1 calc R U . . .
 C40 C 1.0407(9) 0.4576(11) 0.2528(3) 0.084(2) Uani 1 1 d . U . . .
 C42 C 0.8990(9) 0.4074(11) 0.2173(3) 0.091(3) Uani 1 1 d . U . . .
 C39 C 0.8925(9) 0.3342(10) 0.2460(3) 0.089(3) Uani 1 1 d . U . . .
 C62 C 0.3199(11) 0.9536(12) 0.5637(3) 0.098(3) Uani 1 1 d . U . . .
 H62 H 0.270512 0.989780 0.578258 0.118 Uiso 1 1 calc R U . . .
 C41 C 0.9858(10) 0.4838(11) 0.2209(3) 0.090(3) Uani 1 1 d . U . . .
 C60 C 0.3604(10) 0.8046(11) 0.5248(3) 0.095(3) Uani 1 1 d . U . . .
 H60 H 0.337593 0.737939 0.513109 0.114 Uiso 1 1 calc R U . . .
 C26 C 0.8757(10) 0.1728(12) 0.3764(4) 0.101(3) Uani 1 1 d . U . . .
 H26A H 0.858120 0.214895 0.397080 0.121 Uiso 1 1 calc R U . . .
 H26B H 0.903861 0.097404 0.383297 0.121 Uiso 1 1 calc R U . . .
 C74 C -0.0558(10) 0.3655(13) 0.4765(3) 0.108(4) Uani 1 1 d . U . . .
 H74A H -0.013983 0.385712 0.456764 0.162 Uiso 1 1 calc R U . . .
 H74B H -0.064738 0.432396 0.490663 0.162 Uiso 1 1 calc R U . . .
 H74C H -0.128806 0.336816 0.469013 0.162 Uiso 1 1 calc R U . . .
 C73 C 0.0072(11) 0.2732(16) 0.4970(4) 0.118(4) Uani 1 1 d . U . . .
 H73A H 0.071609 0.305606 0.509907 0.142 Uiso 1 1 calc R U . . .
 H73B H -0.041758 0.235722 0.512988 0.142 Uiso 1 1 calc R U . . .
 C75 C 0.1144(13) 0.1075(13) 0.4863(4) 0.116(4) Uani 1 1 d . U . . .
 H75A H 0.076768 0.068876 0.504777 0.139 Uiso 1 1 calc R U . . .
 H75B H 0.183192 0.142362 0.495912 0.139 Uiso 1 1 calc R U . . .
 C25 C 0.7713(10) 0.1591(11) 0.3542(4) 0.101(3) Uani 1 1 d . U . . .
 H25A H 0.788851 0.114460 0.333986 0.121 Uiso 1 1 calc R U . . .
 H25B H 0.716255 0.116042 0.366743 0.121 Uiso 1 1 calc R U . . .
 C61 C 0.2834(11) 0.8680(12) 0.5425(4) 0.104(3) Uani 1 1 d . U . . .
 H61 H 0.206620 0.851761 0.539873 0.125 Uiso 1 1 calc R U . . .
 C C 0.1419(15) 0.0222(13) 0.4588(5) 0.126(5) Uani 1 1 d . U . . .
 HA H 0.174956 0.061897 0.440054 0.189 Uiso 1 1 calc R U . . .
 HB H 0.074045 -0.015873 0.450666 0.189 Uiso 1 1 calc R U . . .
 HC H 0.194352 -0.033835 0.468186 0.189 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 Br35 C2 1.881(7) . ?
 Br33 C1 1.886(7) . ?
 Br34 C18 1.887(8) . ?
 Br36 C17 1.887(8) . ?
 Fe1 C43 2.019(8) . ?
 Fe1 C55 2.039(8) . ?
 Fe1 C53 2.031(9) . ?
 Fe1 C54 2.047(9) . ?
 Fe1 C56 2.057(7) . ?
 Fe1 C38 2.037(10) . ?
 Fe1 C40 2.047(10) . ?
 Fe1 C42 2.015(11) . ?
 Fe1 C39 2.033(11) . ?
 Fe1 C41 2.049(12) . ?
 P1 F5 1.594(5) . ?
 P1 F3 1.610(5) . ?
 P1 F1 1.601(6) . ?
 P1 F4 1.598(5) . ?
 P1 F2 1.601(5) . ?
 P1 F6 1.613(6) . ?
 O5 C4 1.368(8) . ?
 O5 C6 1.433(9) . ?
 O30 C31 1.369(8) . ?
 O30 C29 1.438(10) . ?
 O14 C15 1.370(9) . ?
 O14 C13 1.442(9) . ?
 O21 C20 1.366(9) . ?
 O21 C22 1.443(10) . ?
 O8 C7 1.432(10) . ?
 O8 C9 1.382(10) . ?
 O11 C12 1.434(9) . ?
 O11 C10 1.383(9) . ?
 N67 H67A 0.9100 . ?
 N67 H67B 0.9100 . ?
 N67 C44 1.501(10) . ?
 N67 C46 1.486(11) . ?
 C4 C31 1.382(10) . ?
 C4 C3 1.378(10) . ?
 O24 C23 1.413(11) . ?
 O24 C25 1.277(14) . ?
 C31 C32 1.394(10) . ?
 C32 H32 0.9500 . ?
 C32 C1 1.382(11) . ?
 N57 N58 1.255(10) . ?
 N57 C50 1.438(11) . ?
 C3 H3 0.9500 . ?
 C3 C2 1.399(10) . ?
 C2 C1 1.391(11) . ?
 O27 C28 1.421(12) . ?
 O27 C26 1.298(13) . ?
 N58 C59 1.421(12) . ?
 C6 H6A 0.9900 . ?
 C6 H6B 0.9900 . ?
 C6 C7 1.518(10) . ?
 C43 C44 1.479(11) . ?
 C43 C55 1.426(11) . ?
 C43 C53 1.434(11) . ?
 C44 H44A 0.9900 . ?
 C44 H44B 0.9900 . ?
 C15 C20 1.404(12) . ?
 C15 C16 1.386(10) . ?
 C13 H13A 0.9900 . ?
 C13 H13B 0.9900 . ?
 C13 C12 1.486(11) . ?
 C46 H46A 0.9900 . ?
 C46 H46B 0.9900 . ?
 C46 C47 1.498(11) . ?
 C20 C19 1.372(11) . ?
 C19 H19 0.9500 . ?
 C19 C18 1.378(12) . ?
 C47 C52 1.378(12) . ?
 C47 C48 1.382(12) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.392(12) . ?
 C29 H29A 0.9900 . ?
 C29 H29B 0.9900 . ?
 C29 C28 1.491(12) . ?
 C52 H52 0.9500 . ?
 C52 C51 1.383(12) . ?
 C12 H12A 0.9900 . ?
 C12 H12B 0.9900 . ?
 C18 C17 1.380(14) . ?
 C22 H22A 0.9900 . ?
 C22 H22B 0.9900 . ?
 C22 C23 1.495(12) . ?
 C50 C51 1.372(12) . ?
 C50 C49 1.387(12) . ?
 C55 C56 1.451(12) . ?
 C53 C54 1.454(13) . ?
 C59 C64 1.371(14) . ?
 C59 C60 1.367(15) . ?
 C7 H7A 0.9900 . ?
 C7 H7B 0.9900 . ?
 C51 H51 0.9500 . ?
 C9 H9A 0.9900 . ?
 C9 H9B 0.9900 . ?
 C9 C10 1.519(13) . ?
 C54 C56 1.410(12) . ?
 C49 H49 0.9500 . ?
 C49 C48 1.392(12) . ?
 C48 H48 0.9500 . ?
 C23 H23A 0.9900 . ?
 C23 H23B 0.9900 . ?
 C10 H10A 0.9900 . ?
 C10 H10B 0.9900 . ?
 C28 H28A 0.9900 . ?
 C28 H28B 0.9900 . ?
 C38 C40 1.431(17) . ?
 C38 C39 1.444(15) . ?
 C63 H63 0.9500 . ?
 C63 C64 1.374(15) . ?
 C63 C62 1.347(17) . ?
 O31 C73 1.473(17) . ?
 O31 C75 1.443(17) . ?
 C64 H64 0.9500 . ?
 C40 C41 1.434(17) . ?
 C42 C39 1.437(18) . ?
 C42 C41 1.390(18) . ?
 C62 H62 0.9500 . ?
 C62 C61 1.378(17) . ?
 C60 H60 0.9500 . ?
 C60 C61 1.409(16) . ?
 C26 H26A 0.9900 . ?
 C26 H26B 0.9900 . ?
 C26 C25 1.517(17) . ?
 C74 H74A 0.9800 . ?
 C74 H74B 0.9800 . ?
 C74 H74C 0.9800 . ?
 C74 C73 1.55(2) . ?
 C73 H73A 0.9900 . ?
 C73 H73B 0.9900 . ?
 C75 H75A 0.9900 . ?
 C75 H75B 0.9900 . ?
 C75 C 1.53(2) . ?
 C25 H25A 0.9900 . ?
 C25 H25B 0.9900 . ?
 C61 H61 0.9500 . ?
 C HA 0.9800 . ?
 C HB 0.9800 . ?
 C HC 0.9800 . ?

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
 C43 Fe1 C55 41.2(3) . . ?
 C43 Fe1 C53 41.5(3) . . ?
 C43 Fe1 C54 69.7(3) . . ?
 C43 Fe1 C56 69.6(3) . . ?
 C43 Fe1 C38 107.8(4) . . ?
 C43 Fe1 C40 122.1(4) . . ?
 C43 Fe1 C39 124.4(5) . . ?
 C43 Fe1 C41 156.6(4) . . ?
 C55 Fe1 C54 69.0(3) . . ?
 C55 Fe1 C56 41.5(3) . . ?
 C55 Fe1 C40 159.6(4) . . ?
 C55 Fe1 C41 159.0(4) . . ?
 C53 Fe1 C55 69.5(3) . . ?
 C53 Fe1 C54 41.8(4) . . ?
 C53 Fe1 C56 69.4(3) . . ?
 C53 Fe1 C38 122.2(4) . . ?
 C53 Fe1 C40 105.3(4) . . ?
 C53 Fe1 C39 160.4(5) . . ?
 C53 Fe1 C41 118.8(4) . . ?
 C54 Fe1 C56 40.2(3) . . ?
 C54 Fe1 C40 121.0(5) . . ?
 C54 Fe1 C41 103.6(4) . . ?
 C38 Fe1 C55 124.1(4) . . ?
 C38 Fe1 C54 158.5(4) . . ?
 C38 Fe1 C56 160.6(4) . . ?
 C38 Fe1 C40 41.0(5) . . ?
 C38 Fe1 C41 69.8(5) . . ?
 C40 Fe1 C56 156.8(5) . . ?
 C40 Fe1 C41 41.0(5) . . ?
 C42 Fe1 C43 162.5(5) . . ?
 C42 Fe1 C55 125.5(4) . . ?
 C42 Fe1 C53 155.2(5) . . ?
 C42 Fe1 C54 120.0(5) . . ?
 C42 Fe1 C56 107.7(4) . . ?
 C42 Fe1 C38 68.7(4) . . ?
 C42 Fe1 C40 67.3(5) . . ?
 C42 Fe1 C39 41.6(5) . . ?
 C42 Fe1 C41 40.0(5) . . ?
 C39 Fe1 C55 108.7(4) . . ?
 C39 Fe1 C54 157.2(5) . . ?
 C39 Fe1 C56 123.0(4) . . ?
 C39 Fe1 C38 41.6(4) . . ?
 C39 Fe1 C40 69.3(5) . . ?
 C39 Fe1 C41 70.1(5) . . ?
 C41 Fe1 C56 120.5(4) . . ?
 F5 P1 F3 90.3(3) . . ?
 F5 P1 F1 90.3(3) . . ?
 F5 P1 F4 89.6(3) . . ?
 F5 P1 F2 179.7(3) . . ?
 F5 P1 F6 89.7(3) . . ?
 F3 P1 F6 179.2(4) . . ?
 F1 P1 F3 89.3(3) . . ?
 F1 P1 F6 89.9(3) . . ?
 F4 P1 F3 90.5(3) . . ?
 F4 P1 F1 179.8(3) . . ?
 F4 P1 F2 90.6(3) . . ?
 F4 P1 F6 90.3(3) . . ?
 F2 P1 F3 89.5(3) . . ?
 F2 P1 F1 89.4(3) . . ?
 F2 P1 F6 90.4(3) . . ?
 C4 O5 C6 116.7(5) . . ?
 C31 O30 C29 117.3(6) . . ?
 C15 O14 C13 115.8(5) . . ?
 C20 O21 C22 116.2(6) . . ?
 C9 O8 C7 111.5(6) . . ?
 C10 O11 C12 112.9(7) . . ?
 H67A N67 H67B 107.6 . . ?
 C44 N67 H67A 108.7 . . ?
 C44 N67 H67B 108.7 . . ?
 C46 N67 H67A 108.7 . . ?
 C46 N67 H67B 108.7 . . ?
 C46 N67 C44 114.1(6) . . ?
 O5 C4 C31 115.6(6) . . ?
 O5 C4 C3 124.0(6) . . ?
 C3 C4 C31 120.4(6) . . ?
 C25 O24 C23 114.7(9) . . ?
 O30 C31 C4 116.4(6) . . ?
 O30 C31 C32 123.6(7) . . ?
 C4 C31 C32 120.0(6) . . ?
 C31 C32 H32 119.9 . . ?
 C1 C32 C31 120.2(7) . . ?
 C1 C32 H32 119.9 . . ?
 N58 N57 C50 112.6(7) . . ?
 C4 C3 H3 120.2 . . ?
 C4 C3 C2 119.7(7) . . ?
 C2 C3 H3 120.2 . . ?
 C3 C2 Br35 118.2(6) . . ?
 C1 C2 Br35 121.6(5) . . ?
 C1 C2 C3 120.2(7) . . ?
 C26 O27 C28 112.2(9) . . ?
 C32 C1 Br33 118.9(6) . . ?
 C32 C1 C2 119.6(7) . . ?
 C2 C1 Br33 121.5(6) . . ?
 N57 N58 C59 113.8(8) . . ?
 O5 C6 H6A 110.6 . . ?
 O5 C6 H6B 110.6 . . ?
 O5 C6 C7 105.8(6) . . ?
 H6A C6 H6B 108.7 . . ?
 C7 C6 H6A 110.6 . . ?
 C7 C6 H6B 110.6 . . ?
 C44 C43 Fe1 125.3(5) . . ?
 C55 C43 Fe1 70.2(5) . . ?
 C55 C43 C44 126.1(7) . . ?
 C55 C43 C53 108.3(7) . . ?
 C53 C43 Fe1 69.7(5) . . ?
 C53 C43 C44 125.6(7) . . ?
 N67 C44 H44A 109.5 . . ?
 N67 C44 H44B 109.5 . . ?
 C43 C44 N67 110.9(6) . . ?
 C43 C44 H44A 109.5 . . ?
 C43 C44 H44B 109.5 . . ?
 H44A C44 H44B 108.1 . . ?
 O14 C15 C20 115.9(6) . . ?
 O14 C15 C16 124.6(7) . . ?
 C16 C15 C20 119.6(7) . . ?
 O14 C13 H13A 110.0 . . ?
 O14 C13 H13B 110.0 . . ?
 O14 C13 C12 108.6(6) . . ?
 H13A C13 H13B 108.3 . . ?
 C12 C13 H13A 110.0 . . ?
 C12 C13 H13B 110.0 . . ?
 N67 C46 H46A 109.2 . . ?
 N67 C46 H46B 109.2 . . ?
 N67 C46 C47 112.1(6) . . ?
 H46A C46 H46B 107.9 . . ?
 C47 C46 H46A 109.2 . . ?
 C47 C46 H46B 109.2 . . ?
 O21 C20 C15 116.1(6) . . ?
 O21 C20 C19 123.9(8) . . ?
 C19 C20 C15 120.0(7) . . ?
 C20 C19 H19 119.4 . . ?
 C20 C19 C18 121.2(8) . . ?
 C18 C19 H19 119.4 . . ?
 C52 C47 C46 120.4(7) . . ?
 C52 C47 C48 119.7(8) . . ?
 C48 C47 C46 119.9(8) . . ?
 C15 C16 H16 120.6 . . ?
 C15 C16 C17 118.9(8) . . ?
 C17 C16 H16 120.6 . . ?
 O30 C29 H29A 110.3 . . ?
 O30 C29 H29B 110.3 . . ?
 O30 C29 C28 107.0(7) . . ?
 H29A C29 H29B 108.6 . . ?
 C28 C29 H29A 110.3 . . ?
 C28 C29 H29B 110.3 . . ?
 C47 C52 H52 119.7 . . ?
 C47 C52 C51 120.6(8) . . ?
 C51 C52 H52 119.7 . . ?
 O11 C12 C13 107.4(7) . . ?
 O11 C12 H12A 110.2 . . ?
 O11 C12 H12B 110.2 . . ?
 C13 C12 H12A 110.2 . . ?
 C13 C12 H12B 110.2 . . ?
 H12A C12 H12B 108.5 . . ?
 C19 C18 Br34 118.6(7) . . ?
 C19 C18 C17 118.7(7) . . ?
 C17 C18 Br34 122.6(6) . . ?
 O21 C22 H22A 110.2 . . ?
 O21 C22 H22B 110.2 . . ?
 O21 C22 C23 107.5(7) . . ?
 H22A C22 H22B 108.5 . . ?
 C23 C22 H22A 110.2 . . ?
 C23 C22 H22B 110.2 . . ?
 C51 C50 N57 123.2(8) . . ?
 C51 C50 C49 120.8(8) . . ?
 C49 C50 N57 115.9(8) . . ?
 C43 C55 Fe1 68.7(4) . . ?
 C43 C55 C56 108.0(7) . . ?
 C56 C55 Fe1 69.9(4) . . ?
 C43 C53 Fe1 68.8(5) . . ?
 C43 C53 C54 107.2(7) . . ?
 C54 C53 Fe1 69.7(5) . . ?
 C64 C59 N58 116.2(9) . . ?
 C60 C59 N58 125.0(10) . . ?
 C60 C59 C64 118.6(10) . . ?
 O8 C7 C6 110.9(7) . . ?
 O8 C7 H7A 109.5 . . ?
 O8 C7 H7B 109.5 . . ?
 C6 C7 H7A 109.5 . . ?
 C6 C7 H7B 109.5 . . ?
 H7A C7 H7B 108.0 . . ?
 C52 C51 H51 120.2 . . ?
 C50 C51 C52 119.6(9) . . ?
 C50 C51 H51 120.2 . . ?
 O8 C9 H9A 110.0 . . ?
 O8 C9 H9B 110.0 . . ?
 O8 C9 C10 108.6(7) . . ?
 H9A C9 H9B 108.3 . . ?
 C10 C9 H9A 110.0 . . ?
 C10 C9 H9B 110.0 . . ?
 C53 C54 Fe1 68.5(5) . . ?
 C56 C54 Fe1 70.3(5) . . ?
 C56 C54 C53 108.6(8) . . ?
 C50 C49 H49 120.5 . . ?
 C50 C49 C48 119.0(8) . . ?
 C48 C49 H49 120.5 . . ?
 C16 C17 Br36 117.6(7) . . ?
 C18 C17 Br36 120.8(6) . . ?
 C18 C17 C16 121.6(7) . . ?
 C47 C48 C49 120.2(8) . . ?
 C47 C48 H48 119.9 . . ?
 C49 C48 H48 119.9 . . ?
 C55 C56 Fe1 68.6(4) . . ?
 C54 C56 Fe1 69.5(5) . . ?
 C54 C56 C55 107.9(8) . . ?
 O24 C23 C22 109.8(8) . . ?
 O24 C23 H23A 109.7 . . ?
 O24 C23 H23B 109.7 . . ?
 C22 C23 H23A 109.7 . . ?
 C22 C23 H23B 109.7 . . ?
 H23A C23 H23B 108.2 . . ?
 O11 C10 C9 108.2(8) . . ?
 O11 C10 H10A 110.1 . . ?
 O11 C10 H10B 110.1 . . ?
 C9 C10 H10A 110.1 . . ?
 C9 C10 H10B 110.1 . . ?
 H10A C10 H10B 108.4 . . ?
 O27 C28 C29 108.5(8) . . ?
 O27 C28 H28A 110.0 . . ?
 O27 C28 H28B 110.0 . . ?
 C29 C28 H28A 110.0 . . ?
 C29 C28 H28B 110.0 . . ?
 H28A C28 H28B 108.4 . . ?
 C40 C38 Fe1 69.9(6) . . ?
 C40 C38 C39 107.6(11) . . ?
 C39 C38 Fe1 69.1(6) . . ?
 C64 C63 H63 119.4 . . ?
 C62 C63 H63 119.4 . . ?
 C62 C63 C64 121.2(12) . . ?
 C75 O31 C73 110.8(11) . . ?
 C59 C64 C63 120.9(11) . . ?
 C59 C64 H64 119.5 . . ?
 C63 C64 H64 119.5 . . ?
 C38 C40 Fe1 69.1(6) . . ?
 C38 C40 C41 109.5(11) . . ?
 C41 C40 Fe1 69.6(6) . . ?
 C39 C42 Fe1 69.9(6) . . ?
 C41 C42 Fe1 71.3(7) . . ?
 C41 C42 C39 112.1(11) . . ?
 C38 C39 Fe1 69.4(6) . . ?
 C42 C39 Fe1 68.5(7) . . ?
 C42 C39 C38 105.1(11) . . ?
 C63 C62 H62 120.5 . . ?
 C63 C62 C61 118.9(12) . . ?
 C61 C62 H62 120.5 . . ?
 C40 C41 Fe1 69.4(7) . . ?
 C42 C41 Fe1 68.7(7) . . ?
 C42 C41 C40 105.7(12) . . ?
 C59 C60 H60 120.1 . . ?
 C59 C60 C61 119.9(12) . . ?
 C61 C60 H60 120.1 . . ?
 O27 C26 H26A 109.4 . . ?
 O27 C26 H26B 109.4 . . ?
 O27 C26 C25 111.3(12) . . ?
 H26A C26 H26B 108.0 . . ?
 C25 C26 H26A 109.4 . . ?
 C25 C26 H26B 109.4 . . ?
 H74A C74 H74B 109.5 . . ?
 H74A C74 H74C 109.5 . . ?
 H74B C74 H74C 109.5 . . ?
 C73 C74 H74A 109.5 . . ?
 C73 C74 H74B 109.5 . . ?
 C73 C74 H74C 109.5 . . ?
 O31 C73 C74 104.1(11) . . ?
 O31 C73 H73A 110.9 . . ?
 O31 C73 H73B 110.9 . . ?
 C74 C73 H73A 110.9 . . ?
 C74 C73 H73B 110.9 . . ?
 H73A C73 H73B 109.0 . . ?
 O31 C75 H75A 110.1 . . ?
 O31 C75 H75B 110.1 . . ?
 O31 C75 C 108.2(13) . . ?
 H75A C75 H75B 108.4 . . ?
 C C75 H75A 110.1 . . ?
 C C75 H75B 110.1 . . ?
 O24 C25 C26 113.1(11) . . ?
 O24 C25 H25A 109.0 . . ?
 O24 C25 H25B 109.0 . . ?
 C26 C25 H25A 109.0 . . ?
 C26 C25 H25B 109.0 . . ?
 H25A C25 H25B 107.8 . . ?
 C62 C61 C60 119.6(13) . . ?
 C62 C61 H61 120.2 . . ?
 C60 C61 H61 120.2 . . ?
 C75 C HA 109.5 . . ?
 C75 C HB 109.5 . . ?
 C75 C HC 109.5 . . ?
 HA C HB 109.5 . . ?
 HA C HC 109.5 . . ?
 HB C HC 109.5 . . ?

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
 Br35 C2 C1 Br33 -0.2(9) . . . . ?
 Br35 C2 C1 C32 -178.9(6) . . . . ?
 Br34 C18 C17 Br36 2.7(10) . . . . ?
 Br34 C18 C17 C16 -177.3(7) . . . . ?
 Fe1 C43 C44 N67 -169.2(5) . . . . ?
 Fe1 C43 C55 C56 -59.1(5) . . . . ?
 Fe1 C43 C53 C54 59.4(6) . . . . ?
 Fe1 C55 C56 C54 -58.5(6) . . . . ?
 Fe1 C53 C54 C56 59.0(6) . . . . ?
 Fe1 C54 C56 C55 58.0(6) . . . . ?
 Fe1 C38 C40 C41 -57.9(7) . . . . ?
 Fe1 C38 C39 C42 59.6(7) . . . . ?
 Fe1 C40 C41 C42 -59.4(7) . . . . ?
 Fe1 C42 C39 C38 -60.1(6) . . . . ?
 Fe1 C42 C41 C40 59.9(7) . . . . ?
 O5 C4 C31 O30 1.8(9) . . . . ?
 O5 C4 C31 C32 -179.3(6) . . . . ?
 O5 C4 C3 C2 -179.6(7) . . . . ?
 O5 C6 C7 O8 -74.0(8) . . . . ?
 O30 C31 C32 C1 177.3(7) . . . . ?
 O30 C29 C28 O27 77.7(10) . . . . ?
 O14 C15 C20 O21 0.2(10) . . . . ?
 O14 C15 C20 C19 -179.7(7) . . . . ?
 O14 C15 C16 C17 -179.3(7) . . . . ?
 O14 C13 C12 O11 -76.2(8) . . . . ?
 O21 C20 C19 C18 179.7(8) . . . . ?
 O21 C22 C23 O24 69.1(9) . . . . ?
 O8 C9 C10 O11 55.2(9) . . . . ?
 N67 C46 C47 C52 -67.4(10) . . . . ?
 N67 C46 C47 C48 109.0(9) . . . . ?
 C4 O5 C6 C7 177.9(6) . . . . ?
 C4 C31 C32 C1 -1.6(11) . . . . ?
 C4 C3 C2 Br35 177.5(5) . . . . ?
 C4 C3 C2 C1 -0.9(11) . . . . ?
 C31 O30 C29 C28 -178.1(7) . . . . ?
 C31 C4 C3 C2 1.1(11) . . . . ?
 C31 C32 C1 Br33 -177.0(5) . . . . ?
 C31 C32 C1 C2 1.8(11) . . . . ?
 N57 N58 C59 C64 163.3(9) . . . . ?
 N57 N58 C59 C60 -21.9(15) . . . . ?
 N57 C50 C51 C52 -177.0(8) . . . . ?
 N57 C50 C49 C48 175.8(8) . . . . ?
 C3 C4 C31 O30 -178.9(7) . . . . ?
 C3 C4 C31 C32 0.1(10) . . . . ?
 C3 C2 C1 Br33 178.2(6) . . . . ?
 C3 C2 C1 C32 -0.5(11) . . . . ?
 O27 C26 C25 O24 -60.2(16) . . . . ?
 N58 N57 C50 C51 -16.9(12) . . . . ?
 N58 N57 C50 C49 165.6(8) . . . . ?
 N58 C59 C64 C63 178.0(10) . . . . ?
 N58 C59 C60 C61 -170.5(12) . . . . ?
 C6 O5 C4 C31 169.7(6) . . . . ?
 C6 O5 C4 C3 -9.7(10) . . . . ?
 C43 C55 C56 Fe1 58.3(5) . . . . ?
 C43 C55 C56 C54 -0.2(9) . . . . ?
 C43 C53 C54 Fe1 -58.8(6) . . . . ?
 C43 C53 C54 C56 0.2(10) . . . . ?
 C44 N67 C46 C47 179.6(6) . . . . ?
 C44 C43 C55 Fe1 -119.8(7) . . . . ?
 C44 C43 C55 C56 -178.9(7) . . . . ?
 C44 C43 C53 Fe1 119.5(7) . . . . ?
 C44 C43 C53 C54 178.9(7) . . . . ?
 C15 O14 C13 C12 -179.2(7) . . . . ?
 C15 C20 C19 C18 -0.5(12) . . . . ?
 C15 C16 C17 Br36 178.3(6) . . . . ?
 C15 C16 C17 C18 -1.8(12) . . . . ?
 C13 O14 C15 C20 168.8(7) . . . . ?
 C13 O14 C15 C16 -10.6(11) . . . . ?
 C46 N67 C44 C43 -174.8(6) . . . . ?
 C46 C47 C52 C51 177.0(8) . . . . ?
 C46 C47 C48 C49 -178.4(8) . . . . ?
 C20 O21 C22 C23 174.0(7) . . . . ?
 C20 C15 C16 C17 1.2(12) . . . . ?
 C20 C19 C18 Br34 178.5(6) . . . . ?
 C20 C19 C18 C17 0.0(12) . . . . ?
 C19 C18 C17 Br36 -178.9(7) . . . . ?
 C19 C18 C17 C16 1.1(12) . . . . ?
 C47 C52 C51 C50 0.2(14) . . . . ?
 C16 C15 C20 O21 179.7(7) . . . . ?
 C16 C15 C20 C19 -0.2(11) . . . . ?
 C29 O30 C31 C4 -170.8(7) . . . . ?
 C29 O30 C31 C32 10.2(10) . . . . ?
 C52 C47 C48 C49 -1.9(14) . . . . ?
 C12 O11 C10 C9 175.0(7) . . . . ?
 C22 O21 C20 C15 -167.3(7) . . . . ?
 C22 O21 C20 C19 12.5(11) . . . . ?
 C50 N57 N58 C59 175.6(8) . . . . ?
 C50 C49 C48 C47 2.5(14) . . . . ?
 C55 C43 C44 N67 -79.2(9) . . . . ?
 C55 C43 C53 Fe1 -59.7(5) . . . . ?
 C55 C43 C53 C54 -0.3(9) . . . . ?
 C53 C43 C44 N67 101.8(8) . . . . ?
 C53 C43 C55 Fe1 59.4(5) . . . . ?
 C53 C43 C55 C56 0.3(9) . . . . ?
 C53 C54 C56 Fe1 -57.9(6) . . . . ?
 C53 C54 C56 C55 0.0(10) . . . . ?
 C59 C60 C61 C62 -10(2) . . . . ?
 C7 O8 C9 C10 168.5(7) . . . . ?
 C51 C50 C49 C48 -1.8(14) . . . . ?
 C9 O8 C7 C6 -98.1(8) . . . . ?
 C49 C50 C51 C52 0.4(14) . . . . ?
 C48 C47 C52 C51 0.5(14) . . . . ?
 C23 O24 C25 C26 -166.7(10) . . . . ?
 C10 O11 C12 C13 -164.9(7) . . . . ?
 C28 O27 C26 C25 -174.8(10) . . . . ?
 C38 C40 C41 Fe1 57.7(7) . . . . ?
 C38 C40 C41 C42 -1.8(12) . . . . ?
 C63 C62 C61 C60 9(2) . . . . ?
 C64 C59 C60 C61 4.3(19) . . . . ?
 C64 C63 C62 C61 -2(2) . . . . ?
 C40 C38 C39 Fe1 -59.5(7) . . . . ?
 C40 C38 C39 C42 0.1(11) . . . . ?
 C39 C38 C40 Fe1 59.0(7) . . . . ?
 C39 C38 C40 C41 1.1(11) . . . . ?
 C39 C42 C41 Fe1 -58.1(8) . . . . ?
 C39 C42 C41 C40 1.8(12) . . . . ?
 C62 C63 C64 C59 -4.1(19) . . . . ?
 C41 C42 C39 Fe1 58.9(8) . . . . ?
 C41 C42 C39 C38 -1.2(12) . . . . ?
 C60 C59 C64 C63 2.9(17) . . . . ?
 C26 O27 C28 C29 168.6(10) . . . . ?
 C73 O31 C75 C 175.9(12) . . . . ?
 C75 O31 C73 C74 173.6(11) . . . . ?
 C25 O24 C23 C22 100.7(11) . . . . ?

_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  2.681
_oxdiff_exptl_absorpt_empirical_full_min  0.322
