# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2021ncs0282_ljm3a
_database_code_depnum_ccdc_archive 'CCDC 2163355'
loop_
_audit_author_name
_audit_author_address
'Laura J McCormick '
;EPSRC National Crystallography Service School of Chemistry University of Southampton
United Kingdom
;
_audit_update_record             
;
2022-03-30 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-06-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
ebrechin@staffmail.ed.ac.uk
L.J.McCormick@soton.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'4(Br), C72 H90 Br2 Fe8 N12 O24, 2(H2 O), 2(C6 H7 N O), 0.5(O)'
_chemical_formula_sum            'C84 H109 Br6 Fe8 N14 O28.50'
_chemical_formula_weight         2697.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe8 C84 O28.5 Br6 H96 N14'
_chemical_oxdiff_usercomment     DC-1198A
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.5496(9)
_cell_length_b                   27.2170(10)
_cell_length_c                   16.4374(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.242(4)
_cell_angle_gamma                90
_cell_volume                     10430.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8666
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1740
_cell_measurement_theta_min      1.7430
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.682
_exptl_absorpt_coefficient_mu    3.457
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5428
_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1172
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            80637
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         1.496
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.999
_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    -60.50  23.00   0.50   43.00    --   -9.10 -60.00 -60.00  167
  2  ω    -98.00  22.00   0.50   43.00    --   -9.10 -57.00-150.00  240
  3  ω    -60.50  23.00   0.50   43.00    --   -9.10 -60.00  30.00  167
  4  ω    -83.50  23.00   0.50   43.00    --   -9.10 -60.00 150.00  213
  5  ω    -62.50  52.00   0.50   43.00    --   -9.10 -19.00  30.00  229
  6  ω     36.50  80.00   0.50   43.00    --   -9.10  60.00 150.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0036720000
_diffrn_orient_matrix_UB_12      0.0249840000
_diffrn_orient_matrix_UB_13      0.0128792000
_diffrn_orient_matrix_UB_21      0.0295153000
_diffrn_orient_matrix_UB_22      -0.0044040000
_diffrn_orient_matrix_UB_23      0.0213427000
_diffrn_orient_matrix_UB_31      0.0064266000
_diffrn_orient_matrix_UB_32      0.0059597000
_diffrn_orient_matrix_UB_33      -0.0379800000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8514
_reflns_number_total             11498
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         11498
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.018
_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)+(0.0606P)²+5.6824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1148
_refine_special_details          
;
All non-hydrogen atoms of the cluster and free ligand were located in the initial solution. The partial occupancy water molecule was located in the difference map and given a fixed isotropic thermal displacement parameter of 0.08 and it's occupancy allowed to freely refine. The occupancy refined to approx 52%, so the atom was then given a fixed occupancy of 50%, and the thermal displacement parameter allowed to refine.
 Aliphatic and aromatic hydrogen atoms have been included at their geometrically estimated positions. Hydrogen atoms belonging to the u2-hydroxide anions and the full occupancy water molecule were located in the difference map by refining the model against the low angle data through use of a SHEL 999 1.33 command. The O-H distance for these water and hydroxide anions were restrained to 0.84(1) A, and the H...H separation in the water molecules was restrained to be 1.32(2) A. The isotropic thermal displacement parameters of the hydrogen atoms were constrained to be 1.2 (for hydroxides) or 1.5 (for water) times that of the oxygen atom to which they are bound.
 The thermal ellipsoids of the N4 methoxypyridine were elongated, suggesting that the ligand is disordered over two sites. The disorder was modelled using a 'mode fit -s same' command in Olex.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 H1WA-O1W = H1WB-O1W = O1H-H1H = O2H-H2H = O3H-H3H
 0.84 with sigma of 0.01
 H1WA-H1WB
 1.32 with sigma of 0.01
 Fe2-N4A \\sim Fe2-N4B
 with sigma of 0.02
 O4A-C24A \\sim O4B-C24B
 with sigma of 0.02
 N4A-C19A \\sim N4B-C23B
 with sigma of 0.02
 C21A-C24A \\sim C21B-C24B
 with sigma of 0.04
 N4A-C23A \\sim N4B-C19B
 with sigma of 0.02
 C19A-C20A \\sim C23B-C22B
 with sigma of 0.02
 O4A-C22A \\sim O4B-C20B
 with sigma of 0.04
 C23A-C22A \\sim C19B-C20B
 with sigma of 0.02
 C23A-C21A \\sim C19B-C21B
 with sigma of 0.04
 O4A-C21A \\sim O4B-C21B
 with sigma of 0.02
 C22A-C20A \\sim C20B-C22B
 with sigma of 0.04
 C22A-C21A \\sim C20B-C21B
 with sigma of 0.02
 C20A-C21A \\sim C22B-C21B
 with sigma of 0.02
 O4A-C20A \\sim O4B-C22B
 with sigma of 0.04
 Fe2-C19A \\sim Fe2-C23B
 with sigma of 0.04
 Fe2-C23A \\sim Fe2-C19B
 with sigma of 0.04
 N4A-C22A \\sim N4B-C20B
 with sigma of 0.04
 N4A-C20A \\sim N4B-C22B
 with sigma of 0.04
 C19A-C23A \\sim C23B-C19B
 with sigma of 0.04
 C19A-C21A \\sim C23B-C21B
 with sigma of 0.04
3. Others
 Sof(O4B)=Sof(N4B)=Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(H20B)=Sof(C21B)=Sof(C22B)=
 Sof(H22B)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(O4A)=Sof(N4A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(C22A)=
 Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
 Fixed Sof: O2W(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C19A(H19A), C19B(H19B), C20A(H20A), C20B(H20B),
 C22A(H22A), C22B(H22B), C23A(H23A), C23B(H23B), C25(H25), C26(H26), C28(H28),
 C29(H29), C31(H31), C32(H32), C34(H34), C35(H35), C1G(H1G), C2G(H2G), C4G(H4G),
  C5G(H5G)
4.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C24A(H24A,H24B,
 H24C), C24B(H24D,H24E,H24F), C30(H30A,H30B,H30C), C36(H36A,H36B,H36C),
 C6G(H6GA,H6GB,H6GC)
;
_atom_sites_solution_hydrogens   mixed
_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
Br1 Br 0.32649(2) 0.39010(2) 0.21444(3) 0.02669(11) Uani 1 1 d . . . . .
Br2 Br 0.16389(2) 0.48210(2) 0.52925(3) 0.04137(13) Uani 1 1 d . . . . .
Br3 Br 0.07597(2) 0.25136(2) 0.44636(3) 0.02597(11) Uani 1 1 d . . . . .
Fe1 Fe 0.23658(2) 0.26529(2) 0.31688(3) 0.01562(12) Uani 1 1 d . . . . .
Fe2 Fe 0.24673(2) 0.35072(2) 0.43147(3) 0.01527(12) Uani 1 1 d D . . . .
Fe3 Fe 0.26040(2) 0.33511(2) 0.61516(3) 0.01545(12) Uani 1 1 d . . . . .
Fe4 Fe 0.17927(2) 0.25091(2) 0.47805(3) 0.01422(12) Uani 1 1 d . . . . .
O1 O 0.04471(12) 0.37897(11) 0.03273(18) 0.0301(7) Uani 1 1 d . . . . .
O1H O 0.28031(11) 0.32673(9) 0.34531(15) 0.0172(5) Uani 1 1 d D . . . .
H1H H 0.2948(19) 0.3399(16) 0.311(2) 0.040(14) Uiso 1 1 d D . . . .
O1O O 0.19800(10) 0.29040(9) 0.39824(14) 0.0155(5) Uani 1 1 d . . . . .
O2 O 0.39096(13) 0.21010(13) 0.08472(19) 0.0371(8) Uani 1 1 d . . . . .
O2H O 0.21445(11) 0.37480(10) 0.51872(15) 0.0172(5) Uani 1 1 d D . . . .
H2H H 0.2006(18) 0.4029(8) 0.520(3) 0.032(13) Uiso 1 1 d D . . . .
O2O O 0.21205(10) 0.27466(9) 0.58860(14) 0.0153(5) Uani 1 1 d . . . . .
O3 O 0.04331(13) 0.47374(12) 0.18462(18) 0.0354(7) Uani 1 1 d . . . . .
O3H O 0.30621(11) 0.29663(10) 0.71433(15) 0.0182(5) Uani 1 1 d D . . . .
H3H H 0.3207(17) 0.3078(16) 0.7638(13) 0.035(13) Uiso 1 1 d D . . . .
O3O O 0.20159(10) 0.18630(9) 0.46959(14) 0.0156(5) Uani 1 1 d . . . . .
O4A O 0.3928(3) 0.5402(2) 0.4141(4) 0.0328(18) Uani 0.538(9) 1 d D . P A 1
O4B O 0.4350(3) 0.5057(2) 0.4312(4) 0.030(2) Uani 0.462(9) 1 d D . P A 2
O5 O 0.07853(14) 0.40731(13) 0.7870(2) 0.0401(8) Uani 1 1 d . . . . .
O6 O 0.45402(14) 0.49034(11) 0.6603(2) 0.0405(8) Uani 1 1 d . . . . .
N1 N 0.17110(13) 0.29827(12) 0.20835(19) 0.0201(7) Uani 1 1 d . . . . .
N2 N 0.28841(14) 0.24965(11) 0.23161(19) 0.0204(7) Uani 1 1 d . . . . .
N3 N 0.18039(13) 0.39496(12) 0.34069(19) 0.0194(7) Uani 1 1 d . . . . .
N4A N 0.3006(8) 0.4170(7) 0.443(2) 0.017(4) Uani 0.538(9) 1 d D . P A 1
N4B N 0.3109(9) 0.4089(7) 0.452(2) 0.012(4) Uani 0.462(9) 1 d D . P A 2
N5 N 0.20367(14) 0.36552(12) 0.68198(19) 0.0193(7) Uani 1 1 d . . . . .
N6 N 0.32509(14) 0.39248(11) 0.65994(19) 0.0200(7) Uani 1 1 d . . . . .
C1 C 0.11632(17) 0.29372(15) 0.2054(2) 0.0254(9) Uani 1 1 d . . . . .
H1 H 0.107811 0.272570 0.244164 0.030 Uiso 1 1 calc R U . . .
C2 C 0.07155(17) 0.31870(16) 0.1479(3) 0.0266(9) Uani 1 1 d . . . . .
H2 H 0.033985 0.314235 0.147853 0.032 Uiso 1 1 calc R U . . .
C3 C 0.08405(18) 0.35070(15) 0.0901(2) 0.0243(9) Uani 1 1 d . . . . .
C4 C 0.14061(18) 0.35466(15) 0.0911(2) 0.0260(9) Uani 1 1 d . . . . .
H4 H 0.150119 0.374622 0.051649 0.031 Uiso 1 1 calc R U . . .
C5 C 0.18228(18) 0.32886(15) 0.1509(2) 0.0236(8) Uani 1 1 d . . . . .
H5 H 0.220156 0.332593 0.151930 0.028 Uiso 1 1 calc R U . . .
C6 C -0.0115(2) 0.38066(18) 0.0405(3) 0.0376(11) Uani 1 1 d . . . . .
H6A H -0.034105 0.404489 0.001203 0.056 Uiso 1 1 calc R U . . .
H6B H -0.009088 0.389714 0.097976 0.056 Uiso 1 1 calc R U . . .
H6C H -0.029138 0.348915 0.027582 0.056 Uiso 1 1 calc R U . . .
C7 C 0.26710(18) 0.23478(16) 0.1496(3) 0.0281(9) Uani 1 1 d . . . . .
H7 H 0.227485 0.232994 0.125234 0.034 Uiso 1 1 calc R U . . .
C8 C 0.30068(19) 0.22212(18) 0.1001(3) 0.0338(11) Uani 1 1 d . . . . .
H8 H 0.284019 0.212356 0.043527 0.041 Uiso 1 1 calc R U . . .
C9 C 0.35985(18) 0.22408(16) 0.1357(3) 0.0268(9) Uani 1 1 d . . . . .
C10 C 0.38277(18) 0.23953(15) 0.2194(3) 0.0252(9) Uani 1 1 d . . . . .
H10 H 0.422261 0.241588 0.245099 0.030 Uiso 1 1 calc R U . . .
C11 C 0.34541(17) 0.25194(15) 0.2644(2) 0.0231(8) Uani 1 1 d . . . . .
H11 H 0.361027 0.262468 0.320775 0.028 Uiso 1 1 calc R U . . .
C12 C 0.45194(19) 0.20896(19) 0.1209(3) 0.0372(11) Uani 1 1 d . . . . .
H12A H 0.468775 0.201363 0.077008 0.056 Uiso 1 1 calc R U . . .
H12B H 0.462650 0.184291 0.164816 0.056 Uiso 1 1 calc R U . . .
H12C H 0.465391 0.240456 0.145305 0.056 Uiso 1 1 calc R U . . .
C13 C 0.12809(17) 0.39453(16) 0.3495(3) 0.0274(9) Uani 1 1 d . . . . .
H13 H 0.122193 0.375084 0.392497 0.033 Uiso 1 1 calc R U . . .
C14 C 0.08261(18) 0.42109(18) 0.2988(3) 0.0335(10) Uani 1 1 d . . . . .
H14 H 0.047053 0.419719 0.307748 0.040 Uiso 1 1 calc R U . . .
C15 C 0.09059(18) 0.45000(15) 0.2341(3) 0.0258(9) Uani 1 1 d . . . . .
C16 C 0.14419(18) 0.45149(15) 0.2236(2) 0.0244(9) Uani 1 1 d . . . . .
H16 H 0.150987 0.470873 0.181184 0.029 Uiso 1 1 calc R U . . .
C17 C 0.18768(17) 0.42332(14) 0.2778(2) 0.0227(8) Uani 1 1 d . . . . .
H17 H 0.223690 0.424090 0.270372 0.027 Uiso 1 1 calc R U . . .
C18 C 0.0489(2) 0.50032(17) 0.1114(3) 0.0362(11) Uani 1 1 d . . . . .
H18A H 0.060095 0.478034 0.074307 0.054 Uiso 1 1 calc R U . . .
H18B H 0.077452 0.525469 0.130596 0.054 Uiso 1 1 calc R U . . .
H18C H 0.012762 0.515101 0.080830 0.054 Uiso 1 1 calc R U . . .
C19A C 0.2816(6) 0.4628(5) 0.4426(13) 0.018(3) Uani 0.538(9) 1 d D . P A 1
H19A H 0.245027 0.467067 0.446824 0.021 Uiso 0.538(9) 1 calc R U P A 1
C19B C 0.2982(7) 0.4565(7) 0.4399(15) 0.024(4) Uani 0.462(9) 1 d D . P A 2
H19B H 0.261318 0.466299 0.436949 0.029 Uiso 0.462(9) 1 calc R U P A 2
C20A C 0.3120(4) 0.5042(3) 0.4362(6) 0.025(2) Uani 0.538(9) 1 d D . P A 1
H20A H 0.297130 0.535443 0.438420 0.030 Uiso 0.538(9) 1 calc R U P A 1
C20B C 0.3366(5) 0.4928(4) 0.4311(6) 0.020(3) Uani 0.462(9) 1 d D . P A 2
H20B H 0.325930 0.525540 0.420642 0.024 Uiso 0.462(9) 1 calc R U P A 2
C21A C 0.3657(5) 0.4979(4) 0.4265(6) 0.023(2) Uani 0.538(9) 1 d D . P A 1
C21B C 0.3917(5) 0.4766(5) 0.4392(7) 0.021(3) Uani 0.462(9) 1 d D . P A 2
C22A C 0.3896(5) 0.4513(4) 0.4305(7) 0.021(2) Uani 0.538(9) 1 d D . P A 1
H22A H 0.426470 0.446366 0.427606 0.025 Uiso 0.538(9) 1 calc R U P A 1
C22B C 0.4064(4) 0.4279(4) 0.4598(7) 0.027(2) Uani 0.462(9) 1 d D . P A 2
H22B H 0.444075 0.417423 0.471179 0.032 Uiso 0.462(9) 1 calc R U P A 2
C23A C 0.3544(7) 0.4121(5) 0.4392(9) 0.029(3) Uani 0.538(9) 1 d D . P A 1
H23A H 0.369365 0.380504 0.442637 0.035 Uiso 0.538(9) 1 calc R U P A 1
C23B C 0.3649(6) 0.3959(5) 0.4630(11) 0.024(3) Uani 0.462(9) 1 d D . P A 2
H23B H 0.374754 0.363013 0.473582 0.029 Uiso 0.462(9) 1 calc R U P A 2
C24A C 0.4462(4) 0.5343(4) 0.3962(7) 0.039(3) Uani 0.538(9) 1 d D . P A 1
H24A H 0.440088 0.514595 0.345712 0.059 Uiso 0.538(9) 1 calc R U P A 1
H24B H 0.473577 0.518490 0.443818 0.059 Uiso 0.538(9) 1 calc R U P A 1
H24C H 0.460466 0.566004 0.387087 0.059 Uiso 0.538(9) 1 calc R U P A 1
C24B C 0.4225(7) 0.5546(4) 0.4011(7) 0.038(3) Uani 0.462(9) 1 d D . P A 2
H24D H 0.396638 0.554127 0.343566 0.057 Uiso 0.462(9) 1 calc R U P A 2
H24E H 0.457313 0.570974 0.402108 0.057 Uiso 0.462(9) 1 calc R U P A 2
H24F H 0.404934 0.571899 0.437397 0.057 Uiso 0.462(9) 1 calc R U P A 2
H1WA H 0.2617(19) 0.5898(18) 0.5657(13) 0.057 Uiso 1 1 d D U . . .
C25 C 0.14731(17) 0.35922(14) 0.6424(2) 0.0229(8) Uani 1 1 d . . . . .
H25 H 0.135943 0.344482 0.588606 0.027 Uiso 1 1 calc R U . . .
C26 C 0.10573(18) 0.37330(15) 0.6768(3) 0.0254(9) Uani 1 1 d . . . . .
H26 H 0.067200 0.368097 0.646946 0.030 Uiso 1 1 calc R U . . .
C27 C 0.12183(19) 0.39545(16) 0.7568(3) 0.0281(9) Uani 1 1 d . . . . .
C28 C 0.17979(19) 0.40288(17) 0.7985(3) 0.0304(10) Uani 1 1 d . . . . .
H28 H 0.192139 0.418120 0.851761 0.037 Uiso 1 1 calc R U . . .
C29 C 0.21892(18) 0.38701(15) 0.7587(2) 0.0257(9) Uani 1 1 d . . . . .
H29 H 0.257784 0.391601 0.787152 0.031 Uiso 1 1 calc R U . . .
C30 C 0.0934(2) 0.4339(2) 0.8671(3) 0.0562(16) Uani 1 1 d . . . . .
H30A H 0.111358 0.464465 0.861123 0.084 Uiso 1 1 calc R U . . .
H30B H 0.119461 0.414624 0.911312 0.084 Uiso 1 1 calc R U . . .
H30C H 0.059320 0.440371 0.882137 0.084 Uiso 1 1 calc R U . . .
C31 C 0.31499(17) 0.44083(14) 0.6565(2) 0.0228(8) Uani 1 1 d . . . . .
H31 H 0.278138 0.451351 0.652162 0.027 Uiso 1 1 calc R U . . .
C32 C 0.35589(18) 0.47602(15) 0.6592(3) 0.0267(9) Uani 1 1 d . . . . .
H32 H 0.346871 0.509260 0.657867 0.032 Uiso 1 1 calc R U . . .
C33 C 0.41060(18) 0.46097(15) 0.6637(3) 0.0282(9) Uani 1 1 d . . . . .
C34 C 0.42277(18) 0.41058(16) 0.6713(3) 0.0291(9) Uani 1 1 d . . . . .
H34 H 0.459637 0.399262 0.677832 0.035 Uiso 1 1 calc R U . . .
C35 C 0.37941(17) 0.37809(15) 0.6691(2) 0.0245(9) Uani 1 1 d . . . . .
H35 H 0.387828 0.344694 0.674046 0.029 Uiso 1 1 calc R U . . .
C36 C 0.4430(2) 0.54203(17) 0.6499(4) 0.0490(13) Uani 1 1 d . . . . .
H36A H 0.412229 0.547788 0.597851 0.073 Uiso 1 1 calc R U . . .
H36B H 0.476868 0.558638 0.647218 0.073 Uiso 1 1 calc R U . . .
H36C H 0.432409 0.554305 0.697618 0.073 Uiso 1 1 calc R U . . .
O1G O 0.47179(12) 0.33962(11) 1.13392(18) 0.0313(7) Uani 1 1 d . . . . .
N1G N 0.36230(15) 0.33081(14) 0.8836(2) 0.0298(8) Uani 1 1 d . . . . .
C1G C 0.34486(19) 0.34289(16) 0.9518(3) 0.0297(10) Uani 1 1 d . . . . .
H1G H 0.306201 0.349830 0.941656 0.036 Uiso 1 1 calc R U . . .
C2G C 0.38041(18) 0.34549(16) 1.0342(3) 0.0284(9) Uani 1 1 d . . . . .
H2G H 0.365934 0.353048 1.078632 0.034 Uiso 1 1 calc R U . . .
C3G C 0.43865(18) 0.33665(15) 1.0506(3) 0.0251(9) Uani 1 1 d . . . . .
C4G C 0.45835(19) 0.32499(16) 0.9826(3) 0.0283(9) Uani 1 1 d . . . . .
H4G H 0.497088 0.319272 0.991098 0.034 Uiso 1 1 calc R U . . .
C5G C 0.4186(2) 0.32214(16) 0.9017(3) 0.0320(10) Uani 1 1 d . . . . .
H5G H 0.431871 0.313571 0.856523 0.038 Uiso 1 1 calc R U . . .
C6G C 0.53248(19) 0.33666(19) 1.1524(3) 0.0390(11) Uani 1 1 d . . . . .
H6GA H 0.545357 0.363281 1.124766 0.058 Uiso 1 1 calc R U . . .
H6GB H 0.542238 0.305971 1.131764 0.058 Uiso 1 1 calc R U . . .
H6GC H 0.550674 0.338750 1.213212 0.058 Uiso 1 1 calc R U . . .
O1W O 0.24206(19) 0.58192(16) 0.5155(2) 0.0574(10) Uani 1 1 d D . . . .
H1WB H 0.224(2) 0.5574(14) 0.524(3) 0.07(2) Uiso 1 1 d D . . . .
O2W O 0.500000 0.3010(4) 0.750000 0.056(3) Uani 0.5 2 d S T P . .


_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
Br3 Fe4 2.4240(6) . ?
Fe1 Fe2 2.9534(7) . ?
Fe1 Fe3 2.9441(7) 7_556 ?
Fe1 O1H 1.963(3) . ?
Fe1 O1O 1.986(2) . ?
Fe1 O2O 1.990(2) 7_556 ?
Fe1 O3H 1.967(3) 7_556 ?
Fe1 N1 2.186(3) . ?
Fe1 N2 2.210(3) . ?
Fe2 Fe3 2.9624(7) . ?
Fe2 O1H 1.960(2) . ?
Fe2 O1O 2.004(3) . ?
Fe2 O2H 1.956(2) . ?
Fe2 O3O 1.995(2) 7_556 ?
Fe2 N3 2.193(3) . ?
Fe2 N4A 2.209(9) . ?
Fe2 N4B 2.184(10) . ?
Fe3 O2H 1.958(3) . ?
Fe3 O2O 1.995(2) . ?
Fe3 O3H 1.967(3) . ?
Fe3 O3O 1.991(2) 7_556 ?
Fe3 N5 2.188(3) . ?
Fe3 N6 2.184(3) . ?
Fe4 O1O 1.862(2) . ?
Fe4 O2O 1.858(2) . ?
Fe4 O3O 1.860(3) . ?
O1 C3 1.358(5) . ?
O1 C6 1.426(5) . ?
O1H H1H 0.830(10) . ?
O2 C9 1.353(4) . ?
O2 C12 1.428(5) . ?
O2H H2H 0.839(10) . ?
O3 C15 1.355(5) . ?
O3 C18 1.446(5) . ?
O3H H3H 0.837(10) . ?
O4A C21A 1.377(10) . ?
O4A C24A 1.439(9) . ?
O4B C21B 1.365(11) . ?
O4B C24B 1.421(11) . ?
O5 C27 1.346(5) . ?
O5 C30 1.446(6) . ?
O6 C33 1.348(5) . ?
O6 C36 1.433(6) . ?
N1 C1 1.336(5) . ?
N1 C5 1.350(5) . ?
N2 C7 1.346(5) . ?
N2 C11 1.334(5) . ?
N3 C13 1.336(5) . ?
N3 C17 1.346(5) . ?
N4A C19A 1.33(3) . ?
N4A C23A 1.35(3) . ?
N4B C19B 1.33(3) . ?
N4B C23B 1.33(3) . ?
N5 C25 1.343(5) . ?
N5 C29 1.334(5) . ?
N6 C31 1.337(5) . ?
N6 C35 1.352(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.383(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.392(6) . ?
C3 C4 1.387(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(6) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C8 1.371(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(6) . ?
C9 C10 1.379(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(5) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.371(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(6) . ?
C15 C16 1.381(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(6) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19A H19A 0.9300 . ?
C19A C20A 1.375(17) . ?
C19B H19B 0.9300 . ?
C19B C20B 1.405(19) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.387(11) . ?
C20B H20B 0.9300 . ?
C20B C21B 1.389(14) . ?
C21A C22A 1.390(12) . ?
C21B C22B 1.386(12) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.409(17) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.353(18) . ?
C23A H23A 0.9300 . ?
C23B H23B 0.9300 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.368(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(6) . ?
C27 C28 1.387(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(5) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C32 1.379(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(6) . ?
C33 C34 1.401(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.375(6) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O1G C3G 1.358(5) . ?
O1G C6G 1.427(5) . ?
N1G C1G 1.360(5) . ?
N1G C5G 1.340(6) . ?
C1G H1G 0.9300 . ?
C1G C2G 1.364(6) . ?
C2G H2G 0.9300 . ?
C2G C3G 1.390(6) . ?
C3G C4G 1.387(5) . ?
C4G H4G 0.9300 . ?
C4G C5G 1.384(6) . ?
C5G H5G 0.9300 . ?
C6G H6GA 0.9600 . ?
C6G H6GB 0.9600 . ?
C6G H6GC 0.9600 . ?
O1W H1WA 0.843(10) . ?
O1W H1WB 0.837(10) . ?

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
Fe3 Fe1 Fe2 120.11(2) 7_556 . ?
O1H Fe1 Fe2 41.13(7) . . ?
O1H Fe1 Fe3 138.88(8) . 7_556 ?
O1H Fe1 O1O 83.52(10) . . ?
O1H Fe1 O2O 96.54(10) . 7_556 ?
O1H Fe1 O3H 178.28(10) . 7_556 ?
O1H Fe1 N1 92.99(11) . . ?
O1H Fe1 N2 86.24(11) . . ?
O1O Fe1 Fe2 42.49(7) . . ?
O1O Fe1 Fe3 91.41(7) . 7_556 ?
O1O Fe1 O2O 88.95(10) . 7_556 ?
O1O Fe1 N1 91.40(11) . . ?
O1O Fe1 N2 169.76(11) . . ?
O2O Fe1 Fe2 91.49(7) 7_556 . ?
O2O Fe1 Fe3 42.45(7) 7_556 7_556 ?
O2O Fe1 N1 170.44(11) 7_556 . ?
O2O Fe1 N2 92.28(11) 7_556 . ?
O3H Fe1 Fe2 140.58(7) 7_556 . ?
O3H Fe1 Fe3 41.57(7) 7_556 7_556 ?
O3H Fe1 O1O 98.18(10) 7_556 . ?
O3H Fe1 O2O 83.78(10) 7_556 7_556 ?
O3H Fe1 N1 86.72(11) 7_556 . ?
O3H Fe1 N2 92.06(11) 7_556 . ?
N1 Fe1 Fe2 95.22(9) . . ?
N1 Fe1 Fe3 128.00(9) . 7_556 ?
N1 Fe1 N2 89.07(12) . . ?
N2 Fe1 Fe2 127.29(8) . . ?
N2 Fe1 Fe3 96.36(8) . 7_556 ?
Fe1 Fe2 Fe3 119.80(2) . . ?
O1H Fe2 Fe1 41.20(8) . . ?
O1H Fe2 Fe3 138.54(8) . . ?
O1H Fe2 O1O 83.12(10) . . ?
O1H Fe2 O3O 96.70(10) . 7_556 ?
O1H Fe2 N3 94.71(11) . . ?
O1H Fe2 N4A 87.6(9) . . ?
O1H Fe2 N4B 84.7(9) . . ?
O1O Fe2 Fe1 42.02(6) . . ?
O1O Fe2 Fe3 91.59(7) . . ?
O1O Fe2 N3 90.66(11) . . ?
O1O Fe2 N4A 169.3(9) . . ?
O1O Fe2 N4B 167.5(9) . . ?
O2H Fe2 Fe1 139.35(8) . . ?
O2H Fe2 Fe3 40.83(7) . . ?
O2H Fe2 O1H 179.09(11) . . ?
O2H Fe2 O1O 97.47(10) . . ?
O2H Fe2 O3O 82.63(10) . 7_556 ?
O2H Fe2 N3 85.98(11) . . ?
O2H Fe2 N4A 91.9(9) . . ?
O2H Fe2 N4B 94.7(9) . . ?
O3O Fe2 Fe1 91.57(7) 7_556 . ?
O3O Fe2 Fe3 41.95(7) 7_556 . ?
O3O Fe2 O1O 88.93(10) 7_556 . ?
O3O Fe2 N3 168.45(10) 7_556 . ?
O3O Fe2 N4A 97.6(7) 7_556 . ?
O3O Fe2 N4B 89.8(7) 7_556 . ?
N3 Fe2 Fe1 95.85(8) . . ?
N3 Fe2 Fe3 126.55(8) . . ?
N3 Fe2 N4A 84.7(6) . . ?
N4A Fe2 Fe1 128.8(9) . . ?
N4A Fe2 Fe3 99.0(8) . . ?
N4B Fe2 Fe1 125.6(9) . . ?
N4B Fe2 Fe3 95.8(8) . . ?
N4B Fe2 N3 93.1(7) . . ?
Fe1 Fe3 Fe2 120.08(2) 7_556 . ?
O2H Fe3 Fe1 139.38(8) . 7_556 ?
O2H Fe3 Fe2 40.79(7) . . ?
O2H Fe3 O2O 97.20(10) . . ?
O2H Fe3 O3H 178.36(11) . . ?
O2H Fe3 O3O 82.67(10) . 7_556 ?
O2H Fe3 N5 84.36(11) . . ?
O2H Fe3 N6 92.99(11) . . ?
O2O Fe3 Fe1 42.30(7) . 7_556 ?
O2O Fe3 Fe2 91.46(7) . . ?
O2O Fe3 N5 89.61(11) . . ?
O2O Fe3 N6 169.47(11) . . ?
O3H Fe3 Fe1 41.56(8) . 7_556 ?
O3H Fe3 Fe2 140.70(7) . . ?
O3H Fe3 O2O 83.63(10) . . ?
O3H Fe3 O3O 98.77(10) . 7_556 ?
O3H Fe3 N5 94.24(11) . . ?
O3H Fe3 N6 86.24(11) . . ?
O3O Fe3 Fe1 91.84(7) 7_556 7_556 ?
O3O Fe3 Fe2 42.04(7) 7_556 . ?
O3O Fe3 O2O 89.00(10) 7_556 . ?
O3O Fe3 N5 166.68(11) 7_556 . ?
O3O Fe3 N6 89.68(11) 7_556 . ?
N5 Fe3 Fe1 96.03(8) . 7_556 ?
N5 Fe3 Fe2 124.78(8) . . ?
N6 Fe3 Fe1 127.33(9) . 7_556 ?
N6 Fe3 Fe2 94.55(8) . . ?
N6 Fe3 N5 94.03(12) . . ?
O1O Fe4 Br3 108.55(8) . . ?
O2O Fe4 Br3 108.18(7) . . ?
O2O Fe4 O1O 111.19(11) . . ?
O2O Fe4 O3O 110.76(11) . . ?
O3O Fe4 Br3 107.56(8) . . ?
O3O Fe4 O1O 110.47(10) . . ?
C3 O1 C6 117.0(3) . . ?
Fe1 O1H H1H 122(3) . . ?
Fe2 O1H Fe1 97.67(11) . . ?
Fe2 O1H H1H 135(3) . . ?
Fe1 O1O Fe2 95.49(10) . . ?
Fe4 O1O Fe1 123.42(13) . . ?
Fe4 O1O Fe2 122.62(12) . . ?
C9 O2 C12 118.0(3) . . ?
Fe2 O2H Fe3 98.38(11) . . ?
Fe2 O2H H2H 126(3) . . ?
Fe3 O2H H2H 128(3) . . ?
Fe1 O2O Fe3 95.25(10) 7_556 . ?
Fe4 O2O Fe1 123.24(13) . 7_556 ?
Fe4 O2O Fe3 123.14(12) . . ?
C15 O3 C18 116.9(3) . . ?
Fe1 O3H Fe3 96.88(11) 7_556 . ?
Fe1 O3H H3H 127(3) 7_556 . ?
Fe3 O3H H3H 125(3) . . ?
Fe3 O3O Fe2 96.02(10) 7_556 7_556 ?
Fe4 O3O Fe2 122.95(12) . 7_556 ?
Fe4 O3O Fe3 122.85(12) . 7_556 ?
C21A O4A C24A 116.8(8) . . ?
C21B O4B C24B 119.2(10) . . ?
C27 O5 C30 116.9(4) . . ?
C33 O6 C36 117.7(4) . . ?
C1 N1 Fe1 117.8(2) . . ?
C1 N1 C5 117.0(3) . . ?
C5 N1 Fe1 124.5(3) . . ?
C7 N2 Fe1 124.9(3) . . ?
C11 N2 Fe1 118.3(2) . . ?
C11 N2 C7 116.6(3) . . ?
C13 N3 Fe2 117.1(2) . . ?
C13 N3 C17 116.8(3) . . ?
C17 N3 Fe2 126.1(3) . . ?
C19A N4A Fe2 124.4(14) . . ?
C19A N4A C23A 116.0(9) . . ?
C23A N4A Fe2 119.0(16) . . ?
C19B N4B Fe2 123.9(17) . . ?
C23B N4B Fe2 118.0(15) . . ?
C23B N4B C19B 117.2(11) . . ?
C25 N5 Fe3 115.4(2) . . ?
C29 N5 Fe3 127.3(3) . . ?
C29 N5 C25 117.2(3) . . ?
C31 N6 Fe3 125.7(3) . . ?
C31 N6 C35 117.0(3) . . ?
C35 N6 Fe3 114.7(3) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.7(4) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
O1 C3 C2 124.6(4) . . ?
O1 C3 C4 117.1(3) . . ?
C4 C3 C2 118.3(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 123.2(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
O1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7 118.2 . . ?
N2 C7 C8 123.5(4) . . ?
C8 C7 H7 118.2 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(4) . . ?
C9 C8 H8 120.5 . . ?
O2 C9 C8 116.6(4) . . ?
O2 C9 C10 124.8(4) . . ?
C10 C9 C8 118.6(4) . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.3(4) . . ?
C11 C10 H10 120.8 . . ?
N2 C11 C10 123.9(4) . . ?
N2 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13 118.1 . . ?
N3 C13 C14 123.8(4) . . ?
C14 C13 H13 118.1 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(4) . . ?
C15 C14 H14 120.6 . . ?
O3 C15 C14 115.6(4) . . ?
O3 C15 C16 125.6(4) . . ?
C16 C15 C14 118.8(4) . . ?
C15 C16 H16 120.8 . . ?
C15 C16 C17 118.4(4) . . ?
C17 C16 H16 120.8 . . ?
N3 C17 C16 123.3(4) . . ?
N3 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4A C19A H19A 117.5 . . ?
N4A C19A C20A 124.9(12) . . ?
C20A C19A H19A 117.5 . . ?
N4B C19B H19B 117.8 . . ?
N4B C19B C20B 124.4(15) . . ?
C20B C19B H19B 117.8 . . ?
C19A C20A H20A 121.2 . . ?
C19A C20A C21A 117.7(9) . . ?
C21A C20A H20A 121.2 . . ?
C19B C20B H20B 122.2 . . ?
C21B C20B C19B 115.6(10) . . ?
C21B C20B H20B 122.2 . . ?
O4A C21A C20A 115.7(8) . . ?
O4A C21A C22A 123.5(9) . . ?
C20A C21A C22A 120.8(8) . . ?
O4B C21B C20B 124.8(10) . . ?
O4B C21B C22B 115.3(9) . . ?
C22B C21B C20B 119.9(9) . . ?
C21A C22A H22A 122.2 . . ?
C21A C22A C23A 115.5(9) . . ?
C23A C22A H22A 122.2 . . ?
C21B C22B H22B 120.6 . . ?
C23B C22B C21B 118.9(10) . . ?
C23B C22B H22B 120.6 . . ?
N4A C23A C22A 124.9(13) . . ?
N4A C23A H23A 117.6 . . ?
C22A C23A H23A 117.6 . . ?
N4B C23B C22B 123.7(12) . . ?
N4B C23B H23B 118.2 . . ?
C22B C23B H23B 118.2 . . ?
O4A C24A H24A 109.5 . . ?
O4A C24A H24B 109.5 . . ?
O4A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O4B C24B H24D 109.5 . . ?
O4B C24B H24E 109.5 . . ?
O4B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
N5 C25 H25 118.2 . . ?
N5 C25 C26 123.5(4) . . ?
C26 C25 H25 118.2 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.1(4) . . ?
C27 C26 H26 120.5 . . ?
O5 C27 C26 115.5(4) . . ?
O5 C27 C28 126.1(4) . . ?
C26 C27 C28 118.4(4) . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.4(4) . . ?
C29 C28 H28 120.8 . . ?
N5 C29 C28 123.4(4) . . ?
N5 C29 H29 118.3 . . ?
C28 C29 H29 118.3 . . ?
O5 C30 H30A 109.5 . . ?
O5 C30 H30B 109.5 . . ?
O5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 C31 H31 118.0 . . ?
N6 C31 C32 124.0(4) . . ?
C32 C31 H31 118.0 . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.8(4) . . ?
C33 C32 H32 120.6 . . ?
O6 C33 C32 126.1(4) . . ?
O6 C33 C34 115.8(4) . . ?
C32 C33 C34 118.1(4) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.0(4) . . ?
C35 C34 H34 120.5 . . ?
N6 C35 C34 123.0(4) . . ?
N6 C35 H35 118.5 . . ?
C34 C35 H35 118.5 . . ?
O6 C36 H36A 109.5 . . ?
O6 C36 H36B 109.5 . . ?
O6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C3G O1G C6G 117.9(3) . . ?
C5G N1G C1G 115.4(4) . . ?
N1G C1G H1G 117.9 . . ?
N1G C1G C2G 124.2(4) . . ?
C2G C1G H1G 117.9 . . ?
C1G C2G H2G 120.5 . . ?
C1G C2G C3G 118.9(4) . . ?
C3G C2G H2G 120.5 . . ?
O1G C3G C2G 116.1(3) . . ?
O1G C3G C4G 125.2(4) . . ?
C4G C3G C2G 118.7(4) . . ?
C3G C4G H4G 121.0 . . ?
C5G C4G C3G 117.9(4) . . ?
C5G C4G H4G 121.0 . . ?
N1G C5G C4G 124.9(4) . . ?
N1G C5G H5G 117.6 . . ?
C4G C5G H5G 117.6 . . ?
O1G C6G H6GA 109.5 . . ?
O1G C6G H6GB 109.5 . . ?
O1G C6G H6GC 109.5 . . ?
H6GA C6G H6GB 109.5 . . ?
H6GA C6G H6GC 109.5 . . ?
H6GB C6G H6GC 109.5 . . ?
H1WA O1W H1WB 102.6(16) . . ?

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 Fe4 O1O Fe1 -117.81(13) . . . . ?
Br3 Fe4 O1O Fe2 118.26(12) . . . . ?
Br3 Fe4 O2O Fe1 117.29(12) . . . 7_556 ?
Br3 Fe4 O2O Fe3 -118.77(12) . . . . ?
Br3 Fe4 O3O Fe2 -117.50(12) . . . 7_556 ?
Br3 Fe4 O3O Fe3 117.95(12) . . . 7_556 ?
Fe1 N1 C1 C2 170.1(3) . . . . ?
Fe1 N1 C5 C4 -170.1(3) . . . . ?
Fe1 N2 C7 C8 -175.3(3) . . . . ?
Fe1 N2 C11 C10 175.2(3) . . . . ?
Fe2 N3 C13 C14 178.6(4) . . . . ?
Fe2 N3 C17 C16 -178.4(3) . . . . ?
Fe2 N4A C19A C20A -169.3(15) . . . . ?
Fe2 N4A C23A C22A 168.2(12) . . . . ?
Fe2 N4B C19B C20B -162.9(17) . . . . ?
Fe2 N4B C23B C22B 166.7(14) . . . . ?
Fe3 N5 C25 C26 176.2(3) . . . . ?
Fe3 N5 C29 C28 -176.3(3) . . . . ?
Fe3 N6 C31 C32 -158.5(3) . . . . ?
Fe3 N6 C35 C34 160.0(3) . . . . ?
O1 C3 C4 C5 176.5(4) . . . . ?
O1O Fe4 O2O Fe1 -123.60(14) . . . 7_556 ?
O1O Fe4 O2O Fe3 0.34(18) . . . . ?
O1O Fe4 O3O Fe2 124.19(14) . . . 7_556 ?
O1O Fe4 O3O Fe3 -0.36(18) . . . 7_556 ?
O2 C9 C10 C11 -178.9(4) . . . . ?
O2O Fe4 O1O Fe1 123.30(15) . . . . ?
O2O Fe4 O1O Fe2 -0.63(18) . . . . ?
O2O Fe4 O3O Fe2 0.54(17) . . . 7_556 ?
O2O Fe4 O3O Fe3 -124.02(14) . . . 7_556 ?
O3 C15 C16 C17 -177.3(4) . . . . ?
O3O Fe4 O1O Fe1 -0.10(18) . . . . ?
O3O Fe4 O1O Fe2 -124.04(14) . . . . ?
O3O Fe4 O2O Fe1 -0.36(17) . . . 7_556 ?
O3O Fe4 O2O Fe3 123.58(14) . . . . ?
O4A C21A C22A C23A -176.9(10) . . . . ?
O4B C21B C22B C23B -175.5(12) . . . . ?
O5 C27 C28 C29 178.1(4) . . . . ?
O6 C33 C34 C35 -175.4(4) . . . . ?
N1 C1 C2 C3 -0.5(6) . . . . ?
N2 C7 C8 C9 0.6(7) . . . . ?
N3 C13 C14 C15 0.4(7) . . . . ?
N4A C19A C20A C21A 2(3) . . . . ?
N4B C19B C20B C21B -2(3) . . . . ?
N5 C25 C26 C27 0.2(6) . . . . ?
N6 C31 C32 C33 1.4(6) . . . . ?
C1 N1 C5 C4 -0.1(6) . . . . ?
C1 C2 C3 O1 -177.2(4) . . . . ?
C1 C2 C3 C4 2.1(6) . . . . ?
C2 C3 C4 C5 -2.8(6) . . . . ?
C3 C4 C5 N1 1.8(6) . . . . ?
C5 N1 C1 C2 -0.6(6) . . . . ?
C6 O1 C3 C2 8.7(6) . . . . ?
C6 O1 C3 C4 -170.6(4) . . . . ?
C7 N2 C11 C10 -0.7(6) . . . . ?
C7 C8 C9 O2 178.5(4) . . . . ?
C7 C8 C9 C10 -1.1(7) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C9 C10 C11 N2 0.3(6) . . . . ?
C11 N2 C7 C8 0.2(6) . . . . ?
C12 O2 C9 C8 -176.4(4) . . . . ?
C12 O2 C9 C10 3.1(6) . . . . ?
C13 N3 C17 C16 0.2(6) . . . . ?
C13 C14 C15 O3 177.6(4) . . . . ?
C13 C14 C15 C16 -0.7(7) . . . . ?
C14 C15 C16 C17 0.8(6) . . . . ?
C15 C16 C17 N3 -0.6(6) . . . . ?
C17 N3 C13 C14 -0.2(6) . . . . ?
C18 O3 C15 C14 -174.1(4) . . . . ?
C18 O3 C15 C16 4.1(6) . . . . ?
C19A N4A C23A C22A -3(4) . . . . ?
C19A C20A C21A O4A 175.4(11) . . . . ?
C19A C20A C21A C22A -5.4(17) . . . . ?
C19B N4B C23B C22B -2(4) . . . . ?
C19B C20B C21B O4B 178.6(13) . . . . ?
C19B C20B C21B C22B -3.8(18) . . . . ?
C20A C21A C22A C23A 3.9(15) . . . . ?
C20B C21B C22B C23B 6.7(17) . . . . ?
C21A C22A C23A N4A 1(2) . . . . ?
C21B C22B C23B N4B -4(3) . . . . ?
C23A N4A C19A C20A 2(4) . . . . ?
C23B N4B C19B C20B 5(4) . . . . ?
C24A O4A C21A C20A -174.6(9) . . . . ?
C24A O4A C21A C22A 6.2(13) . . . . ?
C24B O4B C21B C20B -9.1(15) . . . . ?
C24B O4B C21B C22B 173.2(9) . . . . ?
C25 N5 C29 C28 -0.1(6) . . . . ?
C25 C26 C27 O5 -178.7(4) . . . . ?
C25 C26 C27 C28 0.6(6) . . . . ?
C26 C27 C28 C29 -1.1(6) . . . . ?
C27 C28 C29 N5 0.9(6) . . . . ?
C29 N5 C25 C26 -0.4(6) . . . . ?
C30 O5 C27 C26 -175.3(4) . . . . ?
C30 O5 C27 C28 5.5(7) . . . . ?
C31 N6 C35 C34 -2.7(6) . . . . ?
C31 C32 C33 O6 174.7(4) . . . . ?
C31 C32 C33 C34 -4.2(6) . . . . ?
C32 C33 C34 C35 3.6(6) . . . . ?
C33 C34 C35 N6 -0.1(6) . . . . ?
C35 N6 C31 C32 2.1(6) . . . . ?
C36 O6 C33 C32 -0.9(6) . . . . ?
C36 O6 C33 C34 178.1(4) . . . . ?
O1G C3G C4G C5G 178.2(4) . . . . ?
N1G C1G C2G C3G 1.8(7) . . . . ?
C1G N1G C5G C4G -0.4(7) . . . . ?
C1G C2G C3G O1G -179.8(4) . . . . ?
C1G C2G C3G C4G -0.7(6) . . . . ?
C2G C3G C4G C5G -0.8(6) . . . . ?
C3G C4G C5G N1G 1.5(7) . . . . ?
C5G N1G C1G C2G -1.3(6) . . . . ?
C6G O1G C3G C2G -172.6(4) . . . . ?
C6G O1G C3G C4G 8.3(6) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id DC-1198A
_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 3.307
_oxdiff_exptl_absorpt_empirical_full_min 0.340
