# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
# 
#######################################################################

data_febr1
_database_code_depnum_ccdc_archive 'CCDC 2288463'
loop_
_audit_author_name
_audit_author_address
'Liu hongming'
;Guangxi University
China
;
_audit_update_record             
;
2023-11-12 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
_audit_creation_date             2023-11-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Br), C42 H30 Fe N6'
_chemical_formula_sum            'C42 H30 Br2 Fe N6'
_chemical_formula_weight         834.39
_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 0.0033 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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0404(2)
_cell_length_b                   17.8911(3)
_cell_length_c                   19.1777(3)
_cell_angle_alpha                82.8840(10)
_cell_angle_beta                 82.6180(10)
_cell_angle_gamma                73.7380(10)
_cell_volume                     3590.97(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19473
_cell_measurement_theta_min      1.5390
_cell_measurement_theta_max      28.7560
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.722
_exptl_absorpt_coefficient_mu    2.686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.42.89a'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45523
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.378
_diffrn_reflns_theta_min         1.529
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12587
_reflns_number_total             16198
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         16198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0653P)²+1.4495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1163
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C28(H28), C30(H30), C33(H33), C34(H34), C35(H35),
 C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C49(H49), C51(H51), C54(H54), C55(H55), C56(H56),
 C57(H57), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65),
  C66(H66), C67(H67), C70(H70), C72(H72), C75(H75), C76(H76), C77(H77),
 C78(H78), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84)
;
_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
Br1 Br 0.50226(3) 0.75226(2) 0.50261(2) 0.01702(8) Uani 1 1 d . . . . .
Br2 Br 0.99851(3) 0.75007(2) 0.50106(2) 0.01935(8) Uani 1 1 d . . . . .
Br3 Br 1.37219(3) 0.70852(2) 1.01206(2) 0.02428(9) Uani 1 1 d . . . . .
Br4 Br 0.86171(3) 0.77210(2) 1.05043(2) 0.02619(9) Uani 1 1 d . . . . .
Fe1 Fe 0.54695(3) 0.44548(2) 0.73941(2) 0.00772(9) Uani 1 1 d . . . . .
N1 N 0.4063(2) 0.52126(13) 0.69394(11) 0.0104(5) Uani 1 1 d . . . . .
N2 N 0.6278(2) 0.45628(13) 0.64798(11) 0.0088(4) Uani 1 1 d . . . . .
N3 N 0.7132(2) 0.37271(13) 0.75413(11) 0.0100(5) Uani 1 1 d . . . . .
N4 N 0.5934(2) 0.53193(13) 0.77521(11) 0.0106(5) Uani 1 1 d . . . . .
N5 N 0.4607(2) 0.44349(13) 0.83069(11) 0.0091(5) Uani 1 1 d . . . . .
N6 N 0.4758(2) 0.35709(13) 0.73486(11) 0.0095(5) Uani 1 1 d . . . . .
C1 C 0.2862(3) 0.54850(16) 0.72236(14) 0.0119(6) Uani 1 1 d . . . . .
H1 H 0.261918 0.528069 0.768504 0.014 Uiso 1 1 calc R U . . .
C2 C 0.1969(3) 0.60526(17) 0.68662(14) 0.0149(6) Uani 1 1 d . . . . .
H2 H 0.112605 0.622811 0.707914 0.018 Uiso 1 1 calc R U . . .
C3 C 0.2308(3) 0.63617(16) 0.62012(15) 0.0153(6) Uani 1 1 d . . . . .
H3 H 0.171265 0.676637 0.595799 0.018 Uiso 1 1 calc R U . . .
C4 C 0.3532(3) 0.60745(16) 0.58904(14) 0.0127(6) Uani 1 1 d . . . . .
H4 H 0.378156 0.627091 0.542715 0.015 Uiso 1 1 calc R U . . .
C5 C 0.4385(2) 0.54959(16) 0.62670(14) 0.0105(5) Uani 1 1 d . . . . .
C6 C 0.5702(3) 0.51216(15) 0.60006(13) 0.0099(5) Uani 1 1 d . . . . .
C7 C 0.6337(3) 0.53084(16) 0.53631(14) 0.0117(5) Uani 1 1 d . . . . .
H7 H 0.591377 0.570685 0.503413 0.014 Uiso 1 1 calc R U . . .
C8 C 0.7618(3) 0.49042(16) 0.52036(14) 0.0110(5) Uani 1 1 d . . . . .
C9 C 0.8193(3) 0.43154(16) 0.57088(13) 0.0112(5) Uani 1 1 d . . . . .
H9 H 0.905226 0.402614 0.561762 0.013 Uiso 1 1 calc R U . . .
C10 C 0.7505(3) 0.41592(16) 0.63380(14) 0.0111(5) Uani 1 1 d . . . . .
C11 C 0.7979(3) 0.36277(15) 0.69524(13) 0.0107(5) Uani 1 1 d . . . . .
C12 C 0.9172(3) 0.31082(16) 0.69727(14) 0.0141(6) Uani 1 1 d . . . . .
H12 H 0.973401 0.302683 0.655359 0.017 Uiso 1 1 calc R U . . .
C13 C 0.9535(3) 0.27114(17) 0.76064(15) 0.0167(6) Uani 1 1 d . . . . .
H13 H 1.036028 0.236708 0.763209 0.020 Uiso 1 1 calc R U . . .
C14 C 0.8678(3) 0.28195(17) 0.82110(14) 0.0153(6) Uani 1 1 d . . . . .
H14 H 0.891122 0.255228 0.865384 0.018 Uiso 1 1 calc R U . . .
C15 C 0.7491(3) 0.33204(16) 0.81528(14) 0.0134(6) Uani 1 1 d . . . . .
H15 H 0.689910 0.338173 0.856137 0.016 Uiso 1 1 calc R U . . .
C16 C 0.8336(3) 0.50943(16) 0.45319(14) 0.0119(6) Uani 1 1 d . . . . .
C17 C 0.7877(3) 0.57797(18) 0.40976(14) 0.0172(6) Uani 1 1 d . . . . .
H17 H 0.711581 0.614964 0.424982 0.021 Uiso 1 1 calc R U . . .
C18 C 0.8522(3) 0.59232(19) 0.34476(15) 0.0203(7) Uani 1 1 d . . . . .
H18 H 0.819961 0.638945 0.315701 0.024 Uiso 1 1 calc R U . . .
C19 C 0.9641(3) 0.53868(19) 0.32186(14) 0.0197(7) Uani 1 1 d . . . . .
H19 H 1.006806 0.547915 0.276716 0.024 Uiso 1 1 calc R U . . .
C20 C 1.0127(3) 0.47194(18) 0.36513(14) 0.0164(6) Uani 1 1 d . . . . .
H20 H 1.090324 0.436059 0.350253 0.020 Uiso 1 1 calc R U . . .
C21 C 0.9484(3) 0.45719(17) 0.43024(14) 0.0136(6) Uani 1 1 d . . . . .
H21 H 0.982543 0.411181 0.459589 0.016 Uiso 1 1 calc R U . . .
C22 C 0.6680(3) 0.57569(16) 0.74139(14) 0.0123(6) Uani 1 1 d . . . . .
H22 H 0.702499 0.566155 0.694324 0.015 Uiso 1 1 calc R U . . .
C23 C 0.6968(3) 0.63402(17) 0.77198(15) 0.0162(6) Uani 1 1 d . . . . .
H23 H 0.750644 0.663338 0.746575 0.019 Uiso 1 1 calc R U . . .
C24 C 0.6454(3) 0.64880(16) 0.84056(14) 0.0155(6) Uani 1 1 d . . . . .
H24 H 0.663674 0.688383 0.862888 0.019 Uiso 1 1 calc R U . . .
C25 C 0.5673(3) 0.60497(16) 0.87579(14) 0.0134(6) Uani 1 1 d . . . . .
H25 H 0.531257 0.614305 0.922662 0.016 Uiso 1 1 calc R U . . .
C26 C 0.5419(3) 0.54749(16) 0.84252(13) 0.0111(5) Uani 1 1 d . . . . .
C27 C 0.4581(3) 0.49825(15) 0.87332(13) 0.0104(5) Uani 1 1 d . . . . .
C28 C 0.3769(3) 0.50755(16) 0.93518(13) 0.0125(6) Uani 1 1 d . . . . .
H28 H 0.377037 0.546282 0.964834 0.015 Uiso 1 1 calc R U . . .
C29 C 0.2941(3) 0.45923(16) 0.95377(13) 0.0108(5) Uani 1 1 d . . . . .
C30 C 0.3015(3) 0.40111(16) 0.90896(13) 0.0109(5) Uani 1 1 d . . . . .
H30 H 0.249165 0.366389 0.920279 0.013 Uiso 1 1 calc R U . . .
C31 C 0.3852(3) 0.39466(15) 0.84839(13) 0.0100(5) Uani 1 1 d . . . . .
C32 C 0.4002(2) 0.34100(15) 0.79411(13) 0.0097(5) Uani 1 1 d . . . . .
C33 C 0.3457(3) 0.27896(16) 0.80066(14) 0.0125(6) Uani 1 1 d . . . . .
H33 H 0.293684 0.268913 0.842235 0.015 Uiso 1 1 calc R U . . .
C34 C 0.3685(3) 0.23203(16) 0.74566(14) 0.0149(6) Uani 1 1 d . . . . .
H34 H 0.331577 0.189551 0.748859 0.018 Uiso 1 1 calc R U . . .
C35 C 0.4456(3) 0.24757(16) 0.68588(14) 0.0145(6) Uani 1 1 d . . . . .
H35 H 0.463186 0.215382 0.647976 0.017 Uiso 1 1 calc R U . . .
C36 C 0.4968(3) 0.31072(16) 0.68198(14) 0.0115(5) Uani 1 1 d . . . . .
H36 H 0.548470 0.321576 0.640526 0.014 Uiso 1 1 calc R U . . .
C37 C 0.1984(3) 0.47100(16) 1.01615(13) 0.0124(6) Uani 1 1 d . . . . .
C38 C 0.1710(3) 0.53851(18) 1.05225(15) 0.0197(6) Uani 1 1 d . . . . .
H38 H 0.216831 0.576459 1.037953 0.024 Uiso 1 1 calc R U . . .
C39 C 0.0778(3) 0.5500(2) 1.10841(16) 0.0245(7) Uani 1 1 d . . . . .
H39 H 0.059180 0.596266 1.131862 0.029 Uiso 1 1 calc R U . . .
C40 C 0.0116(3) 0.49496(19) 1.13075(15) 0.0192(6) Uani 1 1 d . . . . .
H40 H -0.050873 0.502677 1.170069 0.023 Uiso 1 1 calc R U . . .
C41 C 0.0369(3) 0.42825(18) 1.09537(15) 0.0194(6) Uani 1 1 d . . . . .
H41 H -0.009655 0.390760 1.109915 0.023 Uiso 1 1 calc R U . . .
C42 C 0.1295(3) 0.41620(17) 1.03917(14) 0.0185(6) Uani 1 1 d . . . . .
H42 H 0.146756 0.370021 1.015752 0.022 Uiso 1 1 calc R U . . .
Fe2 Fe 0.54119(3) 0.94673(2) 0.74642(2) 0.00727(9) Uani 1 1 d . . . . .
N7 N 0.4012(2) 1.02198(13) 0.70021(11) 0.0091(5) Uani 1 1 d . . . . .
N8 N 0.6236(2) 0.95686(13) 0.65514(11) 0.0085(4) Uani 1 1 d . . . . .
N9 N 0.7069(2) 0.87341(13) 0.76201(11) 0.0089(4) Uani 1 1 d . . . . .
N10 N 0.5871(2) 1.03291(13) 0.78314(11) 0.0100(5) Uani 1 1 d . . . . .
N11 N 0.4524(2) 0.94520(13) 0.83721(11) 0.0094(5) Uani 1 1 d . . . . .
N12 N 0.4696(2) 0.85831(13) 0.74121(11) 0.0091(5) Uani 1 1 d . . . . .
C43 C 0.2804(2) 1.04850(16) 0.72776(14) 0.0105(5) Uani 1 1 d . . . . .
H43 H 0.256202 1.029144 0.774311 0.013 Uiso 1 1 calc R U . . .
C44 C 0.1902(3) 1.10306(16) 0.69064(14) 0.0131(6) Uani 1 1 d . . . . .
H44 H 0.105177 1.119676 0.711220 0.016 Uiso 1 1 calc R U . . .
C45 C 0.2244(3) 1.13313(16) 0.62365(14) 0.0136(6) Uani 1 1 d . . . . .
H45 H 0.164287 1.171903 0.598139 0.016 Uiso 1 1 calc R U . . .
C46 C 0.3481(3) 1.10570(16) 0.59426(14) 0.0129(6) Uani 1 1 d . . . . .
H46 H 0.373835 1.125475 0.548140 0.015 Uiso 1 1 calc R U . . .
C47 C 0.4340(2) 1.04919(16) 0.63266(14) 0.0105(5) Uani 1 1 d . . . . .
C48 C 0.5658(3) 1.01168(16) 0.60671(13) 0.0102(5) Uani 1 1 d . . . . .
C49 C 0.6296(3) 1.02921(16) 0.54231(13) 0.0102(5) Uani 1 1 d . . . . .
H49 H 0.587511 1.068725 0.509077 0.012 Uiso 1 1 calc R U . . .
C50 C 0.7572(3) 0.98802(16) 0.52651(13) 0.0110(5) Uani 1 1 d . . . . .
C51 C 0.8141(3) 0.92972(16) 0.57781(13) 0.0113(5) Uani 1 1 d . . . . .
H51 H 0.899550 0.899939 0.568775 0.014 Uiso 1 1 calc R U . . .
C52 C 0.7458(2) 0.91607(15) 0.64093(13) 0.0097(5) Uani 1 1 d . . . . .
C53 C 0.7922(2) 0.86348(15) 0.70318(13) 0.0098(5) Uani 1 1 d . . . . .
C54 C 0.9116(3) 0.81090(16) 0.70532(14) 0.0137(6) Uani 1 1 d . . . . .
H54 H 0.968508 0.802903 0.663658 0.016 Uiso 1 1 calc R U . . .
C55 C 0.9461(3) 0.77052(17) 0.76908(15) 0.0163(6) Uani 1 1 d . . . . .
H55 H 1.027962 0.735319 0.771946 0.020 Uiso 1 1 calc R U . . .
C56 C 0.8602(3) 0.78171(16) 0.82899(14) 0.0141(6) Uani 1 1 d . . . . .
H56 H 0.882750 0.754700 0.873280 0.017 Uiso 1 1 calc R U . . .
C57 C 0.7419(3) 0.83252(16) 0.82315(14) 0.0115(5) Uani 1 1 d . . . . .
H57 H 0.682611 0.838958 0.863954 0.014 Uiso 1 1 calc R U . . .
C58 C 0.8299(3) 1.00690(16) 0.45936(13) 0.0113(5) Uani 1 1 d . . . . .
C59 C 0.7824(3) 1.07418(17) 0.41453(14) 0.0159(6) Uani 1 1 d . . . . .
H59 H 0.704314 1.110251 0.428457 0.019 Uiso 1 1 calc R U . . .
C60 C 0.8487(3) 1.08835(18) 0.34993(15) 0.0193(6) Uani 1 1 d . . . . .
H60 H 0.815607 1.134025 0.319919 0.023 Uiso 1 1 calc R U . . .
C61 C 0.9633(3) 1.03610(18) 0.32883(14) 0.0181(6) Uani 1 1 d . . . . .
H61 H 1.007185 1.045238 0.284029 0.022 Uiso 1 1 calc R U . . .
C62 C 1.0127(3) 0.97089(18) 0.37345(14) 0.0158(6) Uani 1 1 d . . . . .
H62 H 1.092234 0.936011 0.359870 0.019 Uiso 1 1 calc R U . . .
C63 C 0.9471(3) 0.95601(17) 0.43789(14) 0.0129(6) Uani 1 1 d . . . . .
H63 H 0.981914 0.910758 0.467942 0.015 Uiso 1 1 calc R U . . .
C64 C 0.6650(3) 1.07521(16) 0.75049(14) 0.0127(6) Uani 1 1 d . . . . .
H64 H 0.702799 1.064542 0.704148 0.015 Uiso 1 1 calc R U . . .
C65 C 0.6924(3) 1.13369(17) 0.78167(15) 0.0162(6) Uani 1 1 d . . . . .
H65 H 0.748265 1.162122 0.757137 0.019 Uiso 1 1 calc R U . . .
C66 C 0.6375(3) 1.15005(17) 0.84879(15) 0.0158(6) Uani 1 1 d . . . . .
H66 H 0.655552 1.189559 0.871310 0.019 Uiso 1 1 calc R U . . .
C67 C 0.5555(3) 1.10787(16) 0.88284(14) 0.0133(6) Uani 1 1 d . . . . .
H67 H 0.516016 1.118558 0.928885 0.016 Uiso 1 1 calc R U . . .
C68 C 0.5317(2) 1.05026(15) 0.84932(13) 0.0097(5) Uani 1 1 d . . . . .
C69 C 0.4474(3) 1.00097(15) 0.87959(13) 0.0097(5) Uani 1 1 d . . . . .
C70 C 0.3647(3) 1.01028(16) 0.94086(13) 0.0109(5) Uani 1 1 d . . . . .
H70 H 0.362773 1.049774 0.970167 0.013 Uiso 1 1 calc R U . . .
C71 C 0.2836(2) 0.96099(15) 0.95946(13) 0.0095(5) Uani 1 1 d . . . . .
C72 C 0.2926(3) 0.90269(15) 0.91451(13) 0.0104(5) Uani 1 1 d . . . . .
H72 H 0.240459 0.867829 0.925453 0.012 Uiso 1 1 calc R U . . .
C73 C 0.3774(2) 0.89621(15) 0.85448(13) 0.0087(5) Uani 1 1 d . . . . .
C74 C 0.3932(2) 0.84248(15) 0.80004(13) 0.0094(5) Uani 1 1 d . . . . .
C75 C 0.3377(3) 0.78117(16) 0.80606(14) 0.0128(6) Uani 1 1 d . . . . .
H75 H 0.284671 0.771443 0.847312 0.015 Uiso 1 1 calc R U . . .
C76 C 0.3609(3) 0.73416(16) 0.75075(14) 0.0144(6) Uani 1 1 d . . . . .
H76 H 0.323923 0.691739 0.753665 0.017 Uiso 1 1 calc R U . . .
C77 C 0.4384(3) 0.74982(16) 0.69142(14) 0.0141(6) Uani 1 1 d . . . . .
H77 H 0.455619 0.718084 0.653195 0.017 Uiso 1 1 calc R U . . .
C78 C 0.4906(3) 0.81216(16) 0.68823(13) 0.0116(6) Uani 1 1 d . . . . .
H78 H 0.543207 0.822750 0.647097 0.014 Uiso 1 1 calc R U . . .
C79 C 0.1881(3) 0.97115(16) 1.02207(13) 0.0112(6) Uani 1 1 d . . . . .
C80 C 0.1640(3) 1.03622(18) 1.06101(15) 0.0182(6) Uani 1 1 d . . . . .
H80 H 0.210757 1.073844 1.047947 0.022 Uiso 1 1 calc R U . . .
C81 C 0.0729(3) 1.04597(19) 1.11801(15) 0.0223(7) Uani 1 1 d . . . . .
H81 H 0.056752 1.090687 1.143372 0.027 Uiso 1 1 calc R U . . .
C82 C 0.0048(3) 0.99121(18) 1.13871(14) 0.0161(6) Uani 1 1 d . . . . .
H82 H -0.056129 0.997520 1.178817 0.019 Uiso 1 1 calc R U . . .
C83 C 0.0263(3) 0.92726(17) 1.10038(14) 0.0148(6) Uani 1 1 d . . . . .
H83 H -0.021856 0.890321 1.113269 0.018 Uiso 1 1 calc R U . . .
C84 C 0.1175(3) 0.91715(17) 1.04351(14) 0.0149(6) Uani 1 1 d . . . . .
H84 H 0.132705 0.872397 1.018312 0.018 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
Fe1 N1 1.972(2) . ?
Fe1 N2 1.876(2) . ?
Fe1 N3 1.961(2) . ?
Fe1 N4 1.981(2) . ?
Fe1 N5 1.883(2) . ?
Fe1 N6 1.968(2) . ?
N1 C1 1.345(3) . ?
N1 C5 1.367(3) . ?
N2 C6 1.347(3) . ?
N2 C10 1.355(3) . ?
N3 C11 1.366(3) . ?
N3 C15 1.345(3) . ?
N4 C22 1.345(3) . ?
N4 C26 1.371(3) . ?
N5 C27 1.344(3) . ?
N5 C31 1.354(3) . ?
N6 C32 1.371(3) . ?
N6 C36 1.346(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C5 C6 1.474(4) . ?
C6 C7 1.381(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.410(4) . ?
C8 C9 1.408(4) . ?
C8 C16 1.478(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(4) . ?
C10 C11 1.473(4) . ?
C11 C12 1.385(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(4) . ?
C16 C21 1.403(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(4) . ?
C26 C27 1.472(4) . ?
C27 C28 1.390(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.411(4) . ?
C29 C30 1.408(4) . ?
C29 C37 1.485(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(4) . ?
C31 C32 1.465(4) . ?
C32 C33 1.389(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.407(4) . ?
C37 C42 1.399(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(4) . ?
C42 H42 0.9500 . ?
Fe2 N7 1.969(2) . ?
Fe2 N8 1.879(2) . ?
Fe2 N9 1.964(2) . ?
Fe2 N10 1.982(2) . ?
Fe2 N11 1.886(2) . ?
Fe2 N12 1.974(2) . ?
N7 C43 1.345(3) . ?
N7 C47 1.367(3) . ?
N8 C48 1.345(3) . ?
N8 C52 1.352(3) . ?
N9 C53 1.369(3) . ?
N9 C57 1.343(3) . ?
N10 C64 1.347(3) . ?
N10 C68 1.369(3) . ?
N11 C69 1.348(3) . ?
N11 C73 1.352(3) . ?
N12 C74 1.369(3) . ?
N12 C78 1.345(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.378(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.387(4) . ?
C47 C48 1.472(4) . ?
C48 C49 1.387(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.409(4) . ?
C50 C51 1.410(4) . ?
C50 C58 1.481(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.375(4) . ?
C52 C53 1.477(4) . ?
C53 C54 1.391(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.382(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.389(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.375(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.403(4) . ?
C58 C63 1.403(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.389(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.392(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.381(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.385(4) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.386(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.380(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.387(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.380(4) . ?
C68 C69 1.475(4) . ?
C69 C70 1.389(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.410(4) . ?
C71 C72 1.409(4) . ?
C71 C79 1.486(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.382(4) . ?
C73 C74 1.467(4) . ?
C74 C75 1.385(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.389(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.382(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.384(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.405(4) . ?
C79 C84 1.397(4) . ?
C80 H80 0.9500 . ?
C80 C81 1.379(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.387(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.385(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.379(4) . ?
C84 H84 0.9500 . ?

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
N1 Fe1 N4 90.33(9) . . ?
N2 Fe1 N1 80.76(9) . . ?
N2 Fe1 N3 81.01(9) . . ?
N2 Fe1 N4 96.00(9) . . ?
N2 Fe1 N5 175.37(10) . . ?
N2 Fe1 N6 102.26(9) . . ?
N3 Fe1 N1 161.77(9) . . ?
N3 Fe1 N4 92.16(9) . . ?
N3 Fe1 N6 90.37(9) . . ?
N5 Fe1 N1 95.98(9) . . ?
N5 Fe1 N3 102.25(9) . . ?
N5 Fe1 N4 80.68(9) . . ?
N5 Fe1 N6 81.11(9) . . ?
N6 Fe1 N1 92.89(9) . . ?
N6 Fe1 N4 161.74(9) . . ?
C1 N1 Fe1 127.32(18) . . ?
C1 N1 C5 118.1(2) . . ?
C5 N1 Fe1 114.56(17) . . ?
C6 N2 Fe1 119.66(18) . . ?
C6 N2 C10 120.1(2) . . ?
C10 N2 Fe1 119.54(17) . . ?
C11 N3 Fe1 115.18(17) . . ?
C15 N3 Fe1 126.35(19) . . ?
C15 N3 C11 118.5(2) . . ?
C22 N4 Fe1 127.69(18) . . ?
C22 N4 C26 117.8(2) . . ?
C26 N4 Fe1 114.47(18) . . ?
C27 N5 Fe1 119.99(19) . . ?
C27 N5 C31 120.1(2) . . ?
C31 N5 Fe1 119.09(17) . . ?
C32 N6 Fe1 114.52(17) . . ?
C36 N6 Fe1 127.30(19) . . ?
C36 N6 C32 118.1(2) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(3) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.9(2) . . ?
N1 C5 C6 113.0(2) . . ?
C4 C5 C6 125.1(2) . . ?
N2 C6 C5 111.1(2) . . ?
N2 C6 C7 121.6(2) . . ?
C7 C6 C5 127.2(2) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(2) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C16 121.2(2) . . ?
C9 C8 C7 117.7(2) . . ?
C9 C8 C16 121.1(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 121.2(2) . . ?
N2 C10 C11 111.2(2) . . ?
C9 C10 C11 127.3(3) . . ?
N3 C11 C10 112.6(2) . . ?
N3 C11 C12 121.4(2) . . ?
C12 C11 C10 125.8(2) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.6(3) . . ?
C15 C14 H14 120.7 . . ?
N3 C15 C14 122.7(3) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C17 C16 C8 121.5(3) . . ?
C17 C16 C21 118.3(3) . . ?
C21 C16 C8 120.2(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.3(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.8(3) . . ?
C20 C21 H21 119.6 . . ?
N4 C22 H22 118.5 . . ?
N4 C22 C23 123.1(3) . . ?
C23 C22 H22 118.5 . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.7(3) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 118.9(3) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
N4 C26 C25 121.6(3) . . ?
N4 C26 C27 113.2(2) . . ?
C25 C26 C27 125.2(2) . . ?
N5 C27 C26 111.3(2) . . ?
N5 C27 C28 121.4(3) . . ?
C28 C27 C26 127.2(2) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C37 121.8(2) . . ?
C30 C29 C28 117.4(2) . . ?
C30 C29 C37 120.8(2) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.1 . . ?
N5 C31 C30 121.4(2) . . ?
N5 C31 C32 111.3(2) . . ?
C30 C31 C32 127.1(2) . . ?
N6 C32 C31 113.3(2) . . ?
N6 C32 C33 122.0(2) . . ?
C33 C32 C31 124.7(2) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 118.9(3) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.3(3) . . ?
C36 C35 H35 120.4 . . ?
N6 C36 C35 122.3(2) . . ?
N6 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C38 C37 C29 121.2(3) . . ?
C42 C37 C29 120.7(2) . . ?
C42 C37 C38 118.1(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.6(3) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 H42 119.5 . . ?
C41 C42 C37 121.0(3) . . ?
C41 C42 H42 119.5 . . ?
N7 Fe2 N10 90.85(9) . . ?
N7 Fe2 N12 92.45(9) . . ?
N8 Fe2 N7 80.91(9) . . ?
N8 Fe2 N9 81.00(9) . . ?
N8 Fe2 N10 96.53(9) . . ?
N8 Fe2 N11 175.45(10) . . ?
N8 Fe2 N12 101.95(9) . . ?
N9 Fe2 N7 161.87(9) . . ?
N9 Fe2 N10 92.24(9) . . ?
N9 Fe2 N12 90.25(9) . . ?
N11 Fe2 N7 95.62(9) . . ?
N11 Fe2 N9 102.51(9) . . ?
N11 Fe2 N10 80.53(9) . . ?
N11 Fe2 N12 81.05(9) . . ?
N12 Fe2 N10 161.52(9) . . ?
C43 N7 Fe2 127.34(18) . . ?
C43 N7 C47 118.2(2) . . ?
C47 N7 Fe2 114.48(17) . . ?
C48 N8 Fe2 119.43(18) . . ?
C48 N8 C52 120.1(2) . . ?
C52 N8 Fe2 120.03(17) . . ?
C53 N9 Fe2 114.82(17) . . ?
C57 N9 Fe2 126.60(18) . . ?
C57 N9 C53 118.6(2) . . ?
C64 N10 Fe2 127.48(18) . . ?
C64 N10 C68 117.7(2) . . ?
C68 N10 Fe2 114.84(18) . . ?
C69 N11 Fe2 119.88(18) . . ?
C69 N11 C73 120.1(2) . . ?
C73 N11 Fe2 119.15(17) . . ?
C74 N12 Fe2 114.43(17) . . ?
C78 N12 Fe2 127.46(18) . . ?
C78 N12 C74 118.1(2) . . ?
N7 C43 H43 118.9 . . ?
N7 C43 C44 122.3(2) . . ?
C44 C43 H43 118.9 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 120.6 . . ?
C44 C45 C46 118.7(2) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.5(2) . . ?
C47 C46 H46 120.2 . . ?
N7 C47 C46 121.6(2) . . ?
N7 C47 C48 113.1(2) . . ?
C46 C47 C48 125.3(2) . . ?
N8 C48 C47 111.4(2) . . ?
N8 C48 C49 121.5(2) . . ?
C49 C48 C47 127.1(2) . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.6(2) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 C51 117.5(2) . . ?
C49 C50 C58 121.2(2) . . ?
C51 C50 C58 121.3(2) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.9(3) . . ?
C52 C51 H51 120.1 . . ?
N8 C52 C51 121.5(2) . . ?
N8 C52 C53 110.7(2) . . ?
C51 C52 C53 127.6(2) . . ?
N9 C53 C52 113.2(2) . . ?
N9 C53 C54 121.4(2) . . ?
C54 C53 C52 125.3(2) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 C53 118.9(3) . . ?
C55 C54 H54 120.6 . . ?
C54 C55 H55 120.2 . . ?
C54 C55 C56 119.6(3) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 H56 120.5 . . ?
C57 C56 C55 118.9(2) . . ?
C57 C56 H56 120.5 . . ?
N9 C57 C56 122.6(2) . . ?
N9 C57 H57 118.7 . . ?
C56 C57 H57 118.7 . . ?
C59 C58 C50 121.4(3) . . ?
C63 C58 C50 120.3(2) . . ?
C63 C58 C59 118.2(2) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 C58 120.4(3) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 119.8 . . ?
C59 C60 C61 120.5(3) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.6(3) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.4(3) . . ?
C63 C62 H62 119.8 . . ?
C58 C63 H63 119.6 . . ?
C62 C63 C58 120.9(3) . . ?
C62 C63 H63 119.6 . . ?
N10 C64 H64 118.6 . . ?
N10 C64 C65 122.8(3) . . ?
C65 C64 H64 118.6 . . ?
C64 C65 H65 120.4 . . ?
C66 C65 C64 119.2(3) . . ?
C66 C65 H65 120.4 . . ?
C65 C66 H66 120.5 . . ?
C65 C66 C67 118.9(3) . . ?
C67 C66 H66 120.6 . . ?
C66 C67 H67 120.3 . . ?
C68 C67 C66 119.5(3) . . ?
C68 C67 H67 120.3 . . ?
N10 C68 C67 122.0(2) . . ?
N10 C68 C69 113.0(2) . . ?
C67 C68 C69 125.0(2) . . ?
N11 C69 C68 111.3(2) . . ?
N11 C69 C70 121.3(2) . . ?
C70 C69 C68 127.3(2) . . ?
C69 C70 H70 120.1 . . ?
C69 C70 C71 119.9(2) . . ?
C71 C70 H70 120.1 . . ?
C70 C71 C79 122.2(2) . . ?
C72 C71 C70 117.3(2) . . ?
C72 C71 C79 120.4(2) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0(3) . . ?
C73 C72 H72 120.0 . . ?
N11 C73 C72 121.5(2) . . ?
N11 C73 C74 111.4(2) . . ?
C72 C73 C74 127.0(2) . . ?
N12 C74 C73 113.4(2) . . ?
N12 C74 C75 122.1(2) . . ?
C75 C74 C73 124.5(2) . . ?
C74 C75 H75 120.6 . . ?
C74 C75 C76 118.8(3) . . ?
C76 C75 H75 120.6 . . ?
C75 C76 H76 120.4 . . ?
C77 C76 C75 119.2(3) . . ?
C77 C76 H76 120.4 . . ?
C76 C77 H77 120.3 . . ?
C76 C77 C78 119.3(2) . . ?
C78 C77 H77 120.3 . . ?
N12 C78 C77 122.4(2) . . ?
N12 C78 H78 118.8 . . ?
C77 C78 H78 118.8 . . ?
C80 C79 C71 121.1(3) . . ?
C84 C79 C71 121.2(2) . . ?
C84 C79 C80 117.7(3) . . ?
C79 C80 H80 119.7 . . ?
C81 C80 C79 120.6(3) . . ?
C81 C80 H80 119.7 . . ?
C80 C81 H81 119.6 . . ?
C80 C81 C82 120.7(3) . . ?
C82 C81 H81 119.6 . . ?
C81 C82 H82 120.3 . . ?
C83 C82 C81 119.4(3) . . ?
C83 C82 H82 120.3 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0(3) . . ?
C84 C83 H83 120.0 . . ?
C79 C84 H84 119.2 . . ?
C83 C84 C79 121.6(3) . . ?
C83 C84 H84 119.2 . . ?

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
Fe1 N1 C1 C2 176.2(2) . . . . ?
Fe1 N1 C5 C4 -175.3(2) . . . . ?
Fe1 N1 C5 C6 4.9(3) . . . . ?
Fe1 N2 C6 C5 -8.6(3) . . . . ?
Fe1 N2 C6 C7 169.2(2) . . . . ?
Fe1 N2 C10 C9 -169.5(2) . . . . ?
Fe1 N2 C10 C11 4.8(3) . . . . ?
Fe1 N3 C11 C10 6.2(3) . . . . ?
Fe1 N3 C11 C12 -177.5(2) . . . . ?
Fe1 N3 C15 C14 179.9(2) . . . . ?
Fe1 N4 C22 C23 -178.6(2) . . . . ?
Fe1 N4 C26 C25 178.6(2) . . . . ?
Fe1 N4 C26 C27 -2.3(3) . . . . ?
Fe1 N5 C27 C26 -7.6(3) . . . . ?
Fe1 N5 C27 C28 167.8(2) . . . . ?
Fe1 N5 C31 C30 -167.48(19) . . . . ?
Fe1 N5 C31 C32 9.0(3) . . . . ?
Fe1 N6 C32 C31 1.5(3) . . . . ?
Fe1 N6 C32 C33 -177.9(2) . . . . ?
Fe1 N6 C36 C35 177.1(2) . . . . ?
N1 Fe1 N2 C6 9.03(19) . . . . ?
N1 Fe1 N2 C10 179.4(2) . . . . ?
N1 Fe1 N5 C27 -84.2(2) . . . . ?
N1 Fe1 N5 C31 85.3(2) . . . . ?
N1 C1 C2 C3 -0.8(4) . . . . ?
N1 C5 C6 N2 1.9(3) . . . . ?
N1 C5 C6 C7 -175.7(3) . . . . ?
N2 C6 C7 C8 0.4(4) . . . . ?
N2 C10 C11 N3 -7.0(3) . . . . ?
N2 C10 C11 C12 176.9(3) . . . . ?
N3 Fe1 N2 C6 -171.6(2) . . . . ?
N3 Fe1 N2 C10 -1.26(19) . . . . ?
N3 Fe1 N5 C27 95.4(2) . . . . ?
N3 Fe1 N5 C31 -95.1(2) . . . . ?
N3 C11 C12 C13 -3.1(4) . . . . ?
N4 Fe1 N2 C6 -80.3(2) . . . . ?
N4 Fe1 N2 C10 90.0(2) . . . . ?
N4 Fe1 N5 C27 5.2(2) . . . . ?
N4 Fe1 N5 C31 174.7(2) . . . . ?
N4 C22 C23 C24 -0.7(4) . . . . ?
N4 C26 C27 N5 6.0(3) . . . . ?
N4 C26 C27 C28 -169.1(3) . . . . ?
N5 C27 C28 C29 -0.6(4) . . . . ?
N5 C31 C32 N6 -6.4(3) . . . . ?
N5 C31 C32 C33 172.9(2) . . . . ?
N6 Fe1 N2 C6 100.0(2) . . . . ?
N6 Fe1 N2 C10 -89.7(2) . . . . ?
N6 Fe1 N5 C27 -176.2(2) . . . . ?
N6 Fe1 N5 C31 -6.69(19) . . . . ?
N6 C32 C33 C34 0.0(4) . . . . ?
C1 N1 C5 C4 3.0(4) . . . . ?
C1 N1 C5 C6 -176.8(2) . . . . ?
C1 C2 C3 C4 2.5(4) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C3 C4 C5 N1 -1.3(4) . . . . ?
C3 C4 C5 C6 178.4(2) . . . . ?
C4 C5 C6 N2 -177.9(2) . . . . ?
C4 C5 C6 C7 4.5(4) . . . . ?
C5 N1 C1 C2 -1.9(4) . . . . ?
C5 C6 C7 C8 177.8(2) . . . . ?
C6 N2 C10 C9 0.8(4) . . . . ?
C6 N2 C10 C11 175.1(2) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C6 C7 C8 C16 -179.1(2) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C7 C8 C16 C17 13.7(4) . . . . ?
C7 C8 C16 C21 -164.0(3) . . . . ?
C8 C9 C10 N2 0.1(4) . . . . ?
C8 C9 C10 C11 -173.2(3) . . . . ?
C8 C16 C17 C18 -175.7(3) . . . . ?
C8 C16 C21 C20 175.8(2) . . . . ?
C9 C8 C16 C17 -165.9(3) . . . . ?
C9 C8 C16 C21 16.4(4) . . . . ?
C9 C10 C11 N3 166.9(3) . . . . ?
C9 C10 C11 C12 -9.2(4) . . . . ?
C10 N2 C6 C5 -178.8(2) . . . . ?
C10 N2 C6 C7 -1.1(4) . . . . ?
C10 C11 C12 C13 172.7(3) . . . . ?
C11 N3 C15 C14 1.0(4) . . . . ?
C11 C12 C13 C14 2.2(4) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C13 C14 C15 N3 -1.9(4) . . . . ?
C15 N3 C11 C10 -174.8(2) . . . . ?
C15 N3 C11 C12 1.5(4) . . . . ?
C16 C8 C9 C10 178.9(2) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C17 C16 C21 C20 -2.0(4) . . . . ?
C17 C18 C19 C20 -1.8(5) . . . . ?
C18 C19 C20 C21 1.9(4) . . . . ?
C19 C20 C21 C16 0.0(4) . . . . ?
C21 C16 C17 C18 2.1(4) . . . . ?
C22 N4 C26 C25 -1.4(4) . . . . ?
C22 N4 C26 C27 177.7(2) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C24 C25 C26 N4 0.7(4) . . . . ?
C24 C25 C26 C27 -178.4(2) . . . . ?
C25 C26 C27 N5 -174.8(2) . . . . ?
C25 C26 C27 C28 10.1(4) . . . . ?
C26 N4 C22 C23 1.5(4) . . . . ?
C26 C27 C28 C29 174.1(2) . . . . ?
C27 N5 C31 C30 2.0(4) . . . . ?
C27 N5 C31 C32 178.5(2) . . . . ?
C27 C28 C29 C30 2.2(4) . . . . ?
C27 C28 C29 C37 -175.0(2) . . . . ?
C28 C29 C30 C31 -1.8(4) . . . . ?
C28 C29 C37 C38 11.1(4) . . . . ?
C28 C29 C37 C42 -171.2(3) . . . . ?
C29 C30 C31 N5 -0.3(4) . . . . ?
C29 C30 C31 C32 -176.2(2) . . . . ?
C29 C37 C38 C39 177.3(3) . . . . ?
C29 C37 C42 C41 -177.4(3) . . . . ?
C30 C29 C37 C38 -166.0(3) . . . . ?
C30 C29 C37 C42 11.7(4) . . . . ?
C30 C31 C32 N6 169.9(2) . . . . ?
C30 C31 C32 C33 -10.8(4) . . . . ?
C31 N5 C27 C26 -177.0(2) . . . . ?
C31 N5 C27 C28 -1.5(4) . . . . ?
C31 C32 C33 C34 -179.3(3) . . . . ?
C32 N6 C36 C35 -0.5(4) . . . . ?
C32 C33 C34 C35 0.5(4) . . . . ?
C33 C34 C35 C36 -1.0(4) . . . . ?
C34 C35 C36 N6 1.0(4) . . . . ?
C36 N6 C32 C31 179.3(2) . . . . ?
C36 N6 C32 C33 0.0(4) . . . . ?
C37 C29 C30 C31 175.5(2) . . . . ?
C37 C38 C39 C40 1.1(5) . . . . ?
C38 C37 C42 C41 0.4(4) . . . . ?
C38 C39 C40 C41 -1.5(5) . . . . ?
C39 C40 C41 C42 1.4(5) . . . . ?
C40 C41 C42 C37 -0.8(4) . . . . ?
C42 C37 C38 C39 -0.5(4) . . . . ?
Fe2 N7 C43 C44 178.52(19) . . . . ?
Fe2 N7 C47 C46 -176.4(2) . . . . ?
Fe2 N7 C47 C48 4.4(3) . . . . ?
Fe2 N8 C48 C47 -7.9(3) . . . . ?
Fe2 N8 C48 C49 170.3(2) . . . . ?
Fe2 N8 C52 C51 -171.2(2) . . . . ?
Fe2 N8 C52 C53 4.0(3) . . . . ?
Fe2 N9 C53 C52 5.5(3) . . . . ?
Fe2 N9 C53 C54 -177.2(2) . . . . ?
Fe2 N9 C57 C56 179.3(2) . . . . ?
Fe2 N10 C64 C65 -178.9(2) . . . . ?
Fe2 N10 C68 C67 178.9(2) . . . . ?
Fe2 N10 C68 C69 -0.5(3) . . . . ?
Fe2 N11 C69 C68 -8.1(3) . . . . ?
Fe2 N11 C69 C70 168.04(19) . . . . ?
Fe2 N11 C73 C72 -167.78(19) . . . . ?
Fe2 N11 C73 C74 8.4(3) . . . . ?
Fe2 N12 C74 C73 1.5(3) . . . . ?
Fe2 N12 C74 C75 -178.3(2) . . . . ?
Fe2 N12 C78 C77 177.7(2) . . . . ?
N7 Fe2 N8 C48 8.22(19) . . . . ?
N7 Fe2 N8 C52 -179.8(2) . . . . ?
N7 Fe2 N11 C69 -83.6(2) . . . . ?
N7 Fe2 N11 C73 85.5(2) . . . . ?
N7 C43 C44 C45 -1.5(4) . . . . ?
N7 C47 C48 N8 1.9(3) . . . . ?
N7 C47 C48 C49 -176.2(2) . . . . ?
N8 C48 C49 C50 1.0(4) . . . . ?
N8 C52 C53 N9 -6.0(3) . . . . ?
N8 C52 C53 C54 176.9(3) . . . . ?
N9 Fe2 N8 C48 -172.8(2) . . . . ?
N9 Fe2 N8 C52 -0.90(19) . . . . ?
N9 Fe2 N11 C69 96.6(2) . . . . ?
N9 Fe2 N11 C73 -94.4(2) . . . . ?
N9 C53 C54 C55 -2.7(4) . . . . ?
N10 Fe2 N8 C48 -81.6(2) . . . . ?
N10 Fe2 N8 C52 90.3(2) . . . . ?
N10 Fe2 N11 C69 6.35(19) . . . . ?
N10 Fe2 N11 C73 175.4(2) . . . . ?
N10 C64 C65 C66 -0.4(4) . . . . ?
N10 C68 C69 N11 5.2(3) . . . . ?
N10 C68 C69 C70 -170.7(2) . . . . ?
N11 C69 C70 C71 -0.3(4) . . . . ?
N11 C73 C74 N12 -6.1(3) . . . . ?
N11 C73 C74 C75 173.8(2) . . . . ?
N12 Fe2 N8 C48 98.8(2) . . . . ?
N12 Fe2 N8 C52 -89.2(2) . . . . ?
N12 Fe2 N11 C69 -175.2(2) . . . . ?
N12 Fe2 N11 C73 -6.10(19) . . . . ?
N12 C74 C75 C76 0.3(4) . . . . ?
C43 N7 C47 C46 3.4(4) . . . . ?
C43 N7 C47 C48 -175.8(2) . . . . ?
C43 C44 C45 C46 2.2(4) . . . . ?
C44 C45 C46 C47 -0.1(4) . . . . ?
C45 C46 C47 N7 -2.8(4) . . . . ?
C45 C46 C47 C48 176.4(3) . . . . ?
C46 C47 C48 N8 -177.3(2) . . . . ?
C46 C47 C48 C49 4.6(4) . . . . ?
C47 N7 C43 C44 -1.3(4) . . . . ?
C47 C48 C49 C50 178.9(2) . . . . ?
C48 N8 C52 C51 0.7(4) . . . . ?
C48 N8 C52 C53 175.9(2) . . . . ?
C48 C49 C50 C51 0.4(4) . . . . ?
C48 C49 C50 C58 -177.9(2) . . . . ?
C49 C50 C51 C52 -1.2(4) . . . . ?
C49 C50 C58 C59 10.8(4) . . . . ?
C49 C50 C58 C63 -167.1(2) . . . . ?
C50 C51 C52 N8 0.7(4) . . . . ?
C50 C51 C52 C53 -173.6(3) . . . . ?
C50 C58 C59 C60 -176.2(3) . . . . ?
C50 C58 C63 C62 176.5(2) . . . . ?
C51 C50 C58 C59 -167.4(3) . . . . ?
C51 C50 C58 C63 14.7(4) . . . . ?
C51 C52 C53 N9 168.8(3) . . . . ?
C51 C52 C53 C54 -8.3(4) . . . . ?
C52 N8 C48 C47 -179.8(2) . . . . ?
C52 N8 C48 C49 -1.6(4) . . . . ?
C52 C53 C54 C55 174.2(3) . . . . ?
C53 N9 C57 C56 0.6(4) . . . . ?
C53 C54 C55 C56 1.6(4) . . . . ?
C54 C55 C56 C57 0.5(4) . . . . ?
C55 C56 C57 N9 -1.7(4) . . . . ?
C57 N9 C53 C52 -175.6(2) . . . . ?
C57 N9 C53 C54 1.7(4) . . . . ?
C58 C50 C51 C52 177.0(2) . . . . ?
C58 C59 C60 C61 -0.1(4) . . . . ?
C59 C58 C63 C62 -1.4(4) . . . . ?
C59 C60 C61 C62 -1.8(4) . . . . ?
C60 C61 C62 C63 2.0(4) . . . . ?
C61 C62 C63 C58 -0.4(4) . . . . ?
C63 C58 C59 C60 1.7(4) . . . . ?
C64 N10 C68 C67 -1.2(4) . . . . ?
C64 N10 C68 C69 179.4(2) . . . . ?
C64 C65 C66 C67 -0.6(4) . . . . ?
C65 C66 C67 C68 0.6(4) . . . . ?
C66 C67 C68 N10 0.3(4) . . . . ?
C66 C67 C68 C69 179.6(2) . . . . ?
C67 C68 C69 N11 -174.2(2) . . . . ?
C67 C68 C69 C70 9.9(4) . . . . ?
C68 N10 C64 C65 1.3(4) . . . . ?
C68 C69 C70 C71 175.2(2) . . . . ?
C69 N11 C73 C72 1.3(4) . . . . ?
C69 N11 C73 C74 177.4(2) . . . . ?
C69 C70 C71 C72 1.1(4) . . . . ?
C69 C70 C71 C79 -176.4(2) . . . . ?
C70 C71 C72 C73 -0.8(4) . . . . ?
C70 C71 C79 C80 7.6(4) . . . . ?
C70 C71 C79 C84 -173.6(2) . . . . ?
C71 C72 C73 N11 -0.4(4) . . . . ?
C71 C72 C73 C74 -175.9(2) . . . . ?
C71 C79 C80 C81 178.5(3) . . . . ?
C71 C79 C84 C83 -178.2(2) . . . . ?
C72 C71 C79 C80 -169.8(3) . . . . ?
C72 C71 C79 C84 9.0(4) . . . . ?
C72 C73 C74 N12 169.8(2) . . . . ?
C72 C73 C74 C75 -10.3(4) . . . . ?
C73 N11 C69 C68 -177.1(2) . . . . ?
C73 N11 C69 C70 -0.9(4) . . . . ?
C73 C74 C75 C76 -179.6(2) . . . . ?
C74 N12 C78 C77 -0.3(4) . . . . ?
C74 C75 C76 C77 0.0(4) . . . . ?
C75 C76 C77 C78 -0.3(4) . . . . ?
C76 C77 C78 N12 0.5(4) . . . . ?
C78 N12 C74 C73 179.7(2) . . . . ?
C78 N12 C74 C75 -0.1(4) . . . . ?
C79 C71 C72 C73 176.8(2) . . . . ?
C79 C80 C81 C82 1.0(5) . . . . ?
C80 C79 C84 C83 0.6(4) . . . . ?
C80 C81 C82 C83 -1.8(5) . . . . ?
C81 C82 C83 C84 2.0(4) . . . . ?
C82 C83 C84 C79 -1.4(4) . . . . ?
C84 C79 C80 C81 -0.4(4) . . . . ?

_smtbx_masks_special_details     ?
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 -0.134 0.289 0.090 39.4 14.8 '1.5 H2O'
2 0.134 0.711 0.910 39.4 14.5 '1.5 H2O'
3 0.242 0.298 0.413 36.4 8.7 '1 H2O'
4 0.246 0.798 0.413 38.1 9.0 '1 H2O'
5 0.391 0.224 0.024 19.6 13.1 '1.3 H2O'
6 0.609 0.776 0.976 19.6 12.3 '1.3 H2O'
7 0.754 0.202 0.587 38.1 9.0 '1 H2O'
8 0.758 0.702 0.587 36.4 9.2 '1 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT112_febr1               
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem       b/2         98 %Fit  
RESPONSE: ADDSYM was detected by PLATON and no space group change was needed
;
# end Validation Reply Form
####################################################################### 
# 
# 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. 
# 
#######################################################################

data_febr_8
_database_code_depnum_ccdc_archive 'CCDC 2288464'
loop_
_audit_author_name
_audit_author_address
'Liu hongming'
;Guangxi University
China
;
_audit_update_record             
;
2023-11-12 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
_audit_creation_date             2023-11-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Br), C44 H34 Fe N6 O4 S2'
_chemical_formula_sum            'C44 H34 Br2 Fe N6 O4 S2'
_chemical_formula_weight         990.56
_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 0.0033 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'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8732(10)
_cell_length_b                   15.936(2)
_cell_length_c                   16.198(2)
_cell_angle_alpha                79.159(11)
_cell_angle_beta                 85.249(10)
_cell_angle_gamma                75.473(11)
_cell_volume                     2176.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1325
_cell_measurement_theta_min      4.0250
_cell_measurement_theta_max      21.0770
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.693
_exptl_absorpt_coefficient_mu    2.328
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93644
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.41'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.2002
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15311
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.427
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3309
_reflns_number_total             7679
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7679
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.2022
_refine_ls_R_factor_gt           0.0902
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0935P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.2516
_refine_special_details          ?
_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
2. Restrained distances
 S0-O4A \\sim S006-O4
 with sigma of 0.02
 S0-C41 \\sim S006-C41
 with sigma of 0.02
 S0-O3A \\sim S006-O3
 with sigma of 0.02
 S0-C44A \\sim S006-C44
 with sigma of 0.02
 O4-O3 \\sim O4A-O3A
 with sigma of 0.02
 O4-C44 \\sim O4A-C44A
 with sigma of 0.02
 O3-C44 \\sim O3A-C44A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S006 \\sim O3 \\sim O4 \\sim C41 \\sim C44: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
S0 \\sim O3A \\sim O4A \\sim C41 \\sim C44A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(C44) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(C44A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 S006, O3, O4, C41, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 S0, O3A, O4A, C41, C44A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(S0)=Sof(O3A)=Sof(O4A)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(1)
 Sof(S006)=Sof(O3)=Sof(O4)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
 Fixed Sof: Br1(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C29(H29), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37),
 C39(H39), C40(H40), C42(H42), C43(H43)
6.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C44(H44A,H44B,H44C), C44A(H44D,H44E,H44F)
;
_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
Br1 Br 0.1033(3) 0.0262(2) 0.54965(15) 0.0862(9) Uani 0.5 1 d . . P . .
Br2 Br 1.000000 0.500000 1.000000 0.0783(6) Uani 1 2 d S . P . .
Br3 Br 0.97100(15) 0.22057(9) 0.81075(10) 0.0871(5) Uani 1 1 d . . . . .
Fe1 Fe 0.57463(14) 0.25878(8) 0.21850(7) 0.0325(4) Uani 1 1 d . . . . .
S0 S 0.264(2) 0.4154(16) -0.4197(9) 0.101(5) Uani 0.417(17) 1 d D U P A 2
S004 S 0.5215(3) 0.05256(18) 0.88172(14) 0.0461(7) Uani 1 1 d . . . . .
S006 S 0.2795(19) 0.4179(11) -0.4230(6) 0.111(4) Uani 0.583(17) 1 d D U P A 1
O1 O 0.4841(8) -0.0323(4) 0.8954(4) 0.057(2) Uani 1 1 d . . . . .
O2 O 0.6601(8) 0.0586(5) 0.9157(4) 0.057(2) Uani 1 1 d . . . . .
O3 O 0.422(2) 0.3870(14) -0.4776(9) 0.114(7) Uani 0.583(17) 1 d D U P A 1
O3A O 0.322(3) 0.497(2) -0.4620(18) 0.130(9) Uani 0.417(17) 1 d D U P A 2
O4 O 0.208(3) 0.5189(11) -0.4429(13) 0.147(8) Uani 0.583(17) 1 d D U P A 1
O4A O 0.084(2) 0.436(2) -0.4065(13) 0.116(9) Uani 0.417(17) 1 d D U P A 2
N2 N 0.3953(8) 0.2026(5) 0.2294(4) 0.0358(19) Uani 1 1 d . . . . .
N3 N 0.5770(8) 0.2156(5) 0.3326(4) 0.0324(18) Uani 1 1 d . . . . .
N4 N 0.7543(8) 0.2980(5) 0.2476(4) 0.0364(19) Uani 1 1 d . . . . .
N5 N 0.7135(8) 0.1571(5) 0.1779(4) 0.0330(18) Uani 1 1 d . . . . .
N6 N 0.5609(8) 0.3010(5) 0.1014(4) 0.0314(18) Uani 1 1 d . . . . .
N7 N 0.4339(8) 0.3760(5) 0.2200(5) 0.0370(19) Uani 1 1 d . . . . .
C1 C 0.3036(10) 0.2001(6) 0.1676(6) 0.040(2) Uani 1 1 d . . . . .
H1 H 0.321478 0.227393 0.112969 0.048 Uiso 1 1 calc R U . . .
C2 C 0.1828(11) 0.1574(6) 0.1849(6) 0.049(3) Uani 1 1 d . . . . .
H2 H 0.120423 0.156832 0.141698 0.059 Uiso 1 1 calc R U . . .
C3 C 0.1542(11) 0.1155(7) 0.2658(6) 0.047(3) Uani 1 1 d . . . . .
H3 H 0.074112 0.086497 0.277708 0.056 Uiso 1 1 calc R U . . .
C4 C 0.2489(11) 0.1186(7) 0.3273(6) 0.049(3) Uani 1 1 d . . . . .
H4 H 0.233267 0.091151 0.382226 0.059 Uiso 1 1 calc R U . . .
C5 C 0.3672(10) 0.1620(6) 0.3088(5) 0.036(2) Uani 1 1 d . . . . .
C6 C 0.4703(10) 0.1711(5) 0.3708(5) 0.032(2) Uani 1 1 d . . . . .
C7 C 0.4659(11) 0.1419(6) 0.4549(5) 0.041(3) Uani 1 1 d . . . . .
H7 H 0.393548 0.110124 0.478648 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5691(10) 0.1592(6) 0.5061(5) 0.037(2) Uani 1 1 d . . . . .
C9 C 0.6816(11) 0.2027(6) 0.4677(5) 0.045(3) Uani 1 1 d . . . . .
H9 H 0.754303 0.213553 0.499972 0.054 Uiso 1 1 calc R U . . .
C10 C 0.6843(9) 0.2297(6) 0.3813(5) 0.033(2) Uani 1 1 d . . . . .
C11 C 0.7896(10) 0.2761(6) 0.3299(5) 0.036(2) Uani 1 1 d . . . . .
C12 C 0.9137(11) 0.2988(7) 0.3593(6) 0.048(3) Uani 1 1 d . . . . .
H12 H 0.932984 0.285818 0.416406 0.058 Uiso 1 1 calc R U . . .
C13 C 1.0077(11) 0.3404(7) 0.3035(7) 0.057(3) Uani 1 1 d . . . . .
H13 H 1.094656 0.352921 0.322131 0.069 Uiso 1 1 calc R U . . .
C14 C 0.9724(11) 0.3636(7) 0.2195(6) 0.051(3) Uani 1 1 d . . . . .
H14 H 1.032487 0.394174 0.181384 0.061 Uiso 1 1 calc R U . . .
C15 C 0.8458(11) 0.3406(7) 0.1931(7) 0.052(3) Uani 1 1 d . . . . .
H15 H 0.823160 0.354852 0.136423 0.062 Uiso 1 1 calc R U . . .
C16 C 0.5597(11) 0.1327(6) 0.5999(5) 0.043(3) Uani 1 1 d . . . . .
C17 C 0.4208(13) 0.1211(9) 0.6386(6) 0.079(5) Uani 1 1 d . . . . .
H17 H 0.334966 0.128397 0.606328 0.094 Uiso 1 1 calc R U . . .
C18 C 0.4083(13) 0.0989(9) 0.7232(6) 0.073(4) Uani 1 1 d . . . . .
H18 H 0.313913 0.090747 0.748603 0.087 Uiso 1 1 calc R U . . .
C19 C 0.5324(11) 0.0885(7) 0.7720(5) 0.042(3) Uani 1 1 d . . . . .
C20 C 0.6702(11) 0.1027(7) 0.7363(6) 0.057(3) Uani 1 1 d . . . . .
H20 H 0.753569 0.097790 0.769511 0.069 Uiso 1 1 calc R U . . .
C21 C 0.6841(12) 0.1243(7) 0.6501(6) 0.057(3) Uani 1 1 d . . . . .
H21 H 0.778144 0.133474 0.625058 0.069 Uiso 1 1 calc R U . . .
C22 C 0.3643(11) 0.1269(7) 0.9189(6) 0.058(3) Uani 1 1 d . . . . .
H22A H 0.353900 0.111569 0.978909 0.087 Uiso 1 1 calc R U . . .
H22B H 0.270934 0.125085 0.893981 0.087 Uiso 1 1 calc R U . . .
H22C H 0.381222 0.185141 0.904219 0.087 Uiso 1 1 calc R U . . .
C23 C 0.7935(11) 0.0826(6) 0.2224(6) 0.038(2) Uani 1 1 d . . . . .
H23 H 0.778342 0.074202 0.280546 0.046 Uiso 1 1 calc R U . . .
C24 C 0.8946(11) 0.0187(6) 0.1889(6) 0.041(2) Uani 1 1 d . . . . .
H24 H 0.943856 -0.032919 0.223241 0.049 Uiso 1 1 calc R U . . .
C25 C 0.9241(11) 0.0300(7) 0.1052(6) 0.049(3) Uani 1 1 d . . . . .
H25 H 0.998606 -0.011914 0.081337 0.059 Uiso 1 1 calc R U . . .
C26 C 0.8411(10) 0.1054(6) 0.0551(6) 0.041(2) Uani 1 1 d . . . . .
H26 H 0.855897 0.113863 -0.003124 0.050 Uiso 1 1 calc R U . . .
C27 C 0.7369(10) 0.1669(6) 0.0934(5) 0.034(2) Uani 1 1 d . . . . .
C28 C 0.6359(9) 0.2487(6) 0.0487(5) 0.031(2) Uani 1 1 d . . . . .
C29 C 0.6075(10) 0.2690(6) -0.0366(5) 0.039(2) Uani 1 1 d . . . . .
H29 H 0.664438 0.233336 -0.073262 0.046 Uiso 1 1 calc R U . . .
C30 C 0.4919(11) 0.3440(6) -0.0669(5) 0.038(2) Uani 1 1 d . . . . .
C31 C 0.4194(10) 0.4003(6) -0.0092(5) 0.033(2) Uani 1 1 d . . . . .
H31 H 0.348161 0.452898 -0.028023 0.040 Uiso 1 1 calc R U . . .
C32 C 0.4547(10) 0.3768(6) 0.0762(6) 0.034(2) Uani 1 1 d . . . . .
C33 C 0.3863(9) 0.4226(6) 0.1444(6) 0.030(2) Uani 1 1 d . . . . .
C34 C 0.2866(11) 0.5036(6) 0.1378(6) 0.041(2) Uani 1 1 d . . . . .
H34 H 0.256171 0.534552 0.084820 0.050 Uiso 1 1 calc R U . . .
C35 C 0.2299(11) 0.5407(6) 0.2073(7) 0.050(3) Uani 1 1 d . . . . .
H35 H 0.159533 0.595398 0.202185 0.060 Uiso 1 1 calc R U . . .
C36 C 0.2792(12) 0.4953(7) 0.2840(7) 0.052(3) Uani 1 1 d . . . . .
H36 H 0.246316 0.519098 0.332503 0.063 Uiso 1 1 calc R U . . .
C37 C 0.3797(11) 0.4127(7) 0.2879(6) 0.043(3) Uani 1 1 d . . . . .
H37 H 0.411266 0.381080 0.340423 0.051 Uiso 1 1 calc R U . . .
C38 C 0.4404(11) 0.3622(6) -0.1537(6) 0.042(3) Uani 1 1 d . . . . .
C39 C 0.5358(12) 0.3286(6) -0.2191(6) 0.049(3) Uani 1 1 d . . . . .
H39 H 0.635593 0.294473 -0.207112 0.059 Uiso 1 1 calc R U . . .
C40 C 0.4872(13) 0.3441(7) -0.3013(6) 0.058(3) Uani 1 1 d . . . . .
H40 H 0.552770 0.321367 -0.343739 0.069 Uiso 1 1 calc R U . . .
C41 C 0.3394(18) 0.3940(9) -0.3175(7) 0.085(3) Uani 1 1 d D U . . .
C42 C 0.2391(15) 0.4249(9) -0.2532(7) 0.098(5) Uani 1 1 d . . . . .
H42 H 0.137454 0.456356 -0.264631 0.118 Uiso 1 1 calc R U . . .
C43 C 0.2906(13) 0.4089(8) -0.1739(6) 0.067(4) Uani 1 1 d . . . . .
H43 H 0.222643 0.430212 -0.131542 0.080 Uiso 1 1 calc R U . . .
C44 C 0.160(4) 0.3683(19) -0.4244(15) 0.101(7) Uani 0.583(17) 1 d D U P A 1
H44A H 0.207083 0.314197 -0.444171 0.151 Uiso 0.583(17) 1 calc R U P A 1
H44B H 0.079440 0.402860 -0.461190 0.151 Uiso 0.583(17) 1 calc R U P A 1
H44C H 0.116263 0.355582 -0.368573 0.151 Uiso 0.583(17) 1 calc R U P A 1
C44A C 0.324(4) 0.3407(18) -0.464(2) 0.085(8) Uani 0.417(17) 1 d D U P A 2
H44D H 0.429832 0.338672 -0.482133 0.127 Uiso 0.417(17) 1 calc R U P A 2
H44E H 0.261823 0.347362 -0.511533 0.127 Uiso 0.417(17) 1 calc R U P A 2
H44F H 0.318257 0.287012 -0.426242 0.127 Uiso 0.417(17) 1 calc R U P A 2


_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
Fe1 N2 1.994(7) . ?
Fe1 N3 1.847(7) . ?
Fe1 N4 1.972(7) . ?
Fe1 N5 1.960(7) . ?
Fe1 N6 1.893(6) . ?
Fe1 N7 1.972(8) . ?
S0 O3A 1.54(2) . ?
S0 O4A 1.55(2) . ?
S0 C41 1.780(16) . ?
S0 C44A 1.47(2) . ?
S004 O1 1.444(7) . ?
S004 O2 1.420(7) . ?
S004 C19 1.764(8) . ?
S004 C22 1.735(10) . ?
S006 O3 1.512(18) . ?
S006 O4 1.558(18) . ?
S006 C41 1.776(14) . ?
S006 C44 1.48(2) . ?
N2 C1 1.352(10) . ?
N2 C5 1.360(10) . ?
N3 C6 1.362(10) . ?
N3 C10 1.370(10) . ?
N4 C11 1.355(10) . ?
N4 C15 1.353(10) . ?
N5 C23 1.332(10) . ?
N5 C27 1.352(10) . ?
N6 C28 1.326(11) . ?
N6 C32 1.350(10) . ?
N7 C33 1.348(10) . ?
N7 C37 1.339(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.392(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(11) . ?
C5 C6 1.464(11) . ?
C6 C7 1.356(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.393(12) . ?
C8 C9 1.395(11) . ?
C8 C16 1.499(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(11) . ?
C10 C11 1.449(11) . ?
C11 C12 1.386(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(12) . ?
C16 C21 1.389(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.353(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.366(12) . ?
C19 C20 1.362(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(12) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.344(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.346(12) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.372(12) . ?
C27 C28 1.481(11) . ?
C28 C29 1.388(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.403(12) . ?
C30 C31 1.422(12) . ?
C30 C38 1.468(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.404(11) . ?
C32 C33 1.446(12) . ?
C33 C34 1.361(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.370(13) . ?
C35 H35 0.9300 . ?
C35 C36 1.360(12) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(13) . ?
C37 H37 0.9300 . ?
C38 C39 1.401(13) . ?
C38 C43 1.383(13) . ?
C39 H39 0.9300 . ?
C39 C40 1.392(12) . ?
C40 H40 0.9300 . ?
C40 C41 1.370(16) . ?
C41 C42 1.392(17) . ?
C42 H42 0.9300 . ?
C42 C43 1.357(14) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?

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
N3 Fe1 N2 80.6(3) . . ?
N3 Fe1 N4 80.5(3) . . ?
N3 Fe1 N5 99.3(3) . . ?
N3 Fe1 N6 176.6(3) . . ?
N3 Fe1 N7 99.3(3) . . ?
N4 Fe1 N2 161.1(3) . . ?
N4 Fe1 N7 92.0(3) . . ?
N5 Fe1 N2 91.4(3) . . ?
N5 Fe1 N4 91.1(3) . . ?
N5 Fe1 N7 161.4(3) . . ?
N6 Fe1 N2 96.0(3) . . ?
N6 Fe1 N4 102.9(3) . . ?
N6 Fe1 N5 81.1(3) . . ?
N6 Fe1 N7 80.3(3) . . ?
N7 Fe1 N2 91.6(3) . . ?
O3A S0 O4A 112.8(16) . . ?
O3A S0 C41 102.0(16) . . ?
O4A S0 C41 105.9(13) . . ?
C44A S0 O3A 112.0(18) . . ?
C44A S0 O4A 112.0(18) . . ?
C44A S0 C41 111.5(17) . . ?
O1 S004 C19 107.2(4) . . ?
O1 S004 C22 108.1(4) . . ?
O2 S004 O1 118.2(4) . . ?
O2 S004 C19 108.0(4) . . ?
O2 S004 C22 109.1(5) . . ?
C22 S004 C19 105.5(5) . . ?
O3 S006 O4 113.7(14) . . ?
O3 S006 C41 107.2(11) . . ?
O4 S006 C41 106.5(11) . . ?
C44 S006 O3 112.2(16) . . ?
C44 S006 O4 111.0(17) . . ?
C44 S006 C41 105.6(13) . . ?
C1 N2 Fe1 127.5(6) . . ?
C1 N2 C5 118.5(7) . . ?
C5 N2 Fe1 114.1(5) . . ?
C6 N3 Fe1 121.1(6) . . ?
C6 N3 C10 118.4(7) . . ?
C10 N3 Fe1 120.4(5) . . ?
C11 N4 Fe1 115.1(5) . . ?
C15 N4 Fe1 126.2(7) . . ?
C15 N4 C11 118.7(8) . . ?
C23 N5 Fe1 128.7(6) . . ?
C23 N5 C27 116.3(8) . . ?
C27 N5 Fe1 114.9(6) . . ?
C28 N6 Fe1 118.7(6) . . ?
C28 N6 C32 123.0(7) . . ?
C32 N6 Fe1 117.4(6) . . ?
C33 N7 Fe1 115.7(6) . . ?
C37 N7 Fe1 126.9(6) . . ?
C37 N7 C33 117.4(8) . . ?
N2 C1 H1 119.6 . . ?
N2 C1 C2 120.8(8) . . ?
C2 C1 H1 119.6 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(9) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 121.3 . . ?
C4 C3 C2 117.3(8) . . ?
C4 C3 H3 121.3 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.7(8) . . ?
C5 C4 H4 119.6 . . ?
N2 C5 C4 121.8(8) . . ?
N2 C5 C6 113.8(7) . . ?
C4 C5 C6 124.4(8) . . ?
N3 C6 C5 110.3(7) . . ?
C7 C6 N3 122.2(8) . . ?
C7 C6 C5 127.5(8) . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(8) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 118.1(8) . . ?
C7 C8 C16 121.3(8) . . ?
C9 C8 C16 120.5(8) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(9) . . ?
C10 C9 H9 120.2 . . ?
N3 C10 C9 121.3(8) . . ?
N3 C10 C11 110.6(7) . . ?
C9 C10 C11 128.1(9) . . ?
N4 C11 C10 113.3(8) . . ?
N4 C11 C12 121.4(8) . . ?
C12 C11 C10 125.2(8) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.5(9) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(9) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(9) . . ?
C15 C14 H14 120.6 . . ?
N4 C15 C14 121.9(9) . . ?
N4 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C8 119.2(8) . . ?
C17 C16 C21 118.3(8) . . ?
C21 C16 C8 122.4(8) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(9) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.9(9) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 S004 121.3(7) . . ?
C20 C19 S004 118.2(7) . . ?
C20 C19 C18 120.4(8) . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.9(9) . . ?
C21 C20 H20 120.6 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.0(9) . . ?
C20 C21 H21 119.5 . . ?
S004 C22 H22A 109.5 . . ?
S004 C22 H22B 109.5 . . ?
S004 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 H23 117.8 . . ?
N5 C23 C24 124.4(9) . . ?
C24 C23 H23 117.8 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.5(9) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.8(10) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.5(9) . . ?
C27 C26 H26 120.7 . . ?
N5 C27 C26 122.3(8) . . ?
N5 C27 C28 112.7(8) . . ?
C26 C27 C28 125.0(8) . . ?
N6 C28 C27 111.9(7) . . ?
N6 C28 C29 121.2(8) . . ?
C29 C28 C27 126.7(9) . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.3(9) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C31 117.5(8) . . ?
C29 C30 C38 121.9(9) . . ?
C31 C30 C38 120.5(8) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(8) . . ?
C32 C31 H31 119.9 . . ?
N6 C32 C31 118.5(9) . . ?
N6 C32 C33 113.4(8) . . ?
C31 C32 C33 128.0(8) . . ?
N7 C33 C32 112.2(8) . . ?
N7 C33 C34 121.0(8) . . ?
C34 C33 C32 126.8(8) . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.6(9) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 120.9 . . ?
C36 C35 C34 118.2(9) . . ?
C36 C35 H35 120.9 . . ?
C35 C36 H36 120.9 . . ?
C35 C36 C37 118.2(9) . . ?
C37 C36 H36 120.9 . . ?
N7 C37 C36 123.6(9) . . ?
N7 C37 H37 118.2 . . ?
C36 C37 H37 118.2 . . ?
C39 C38 C30 122.2(9) . . ?
C43 C38 C30 121.2(9) . . ?
C43 C38 C39 116.5(9) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 C38 122.7(10) . . ?
C40 C39 H39 118.7 . . ?
C39 C40 H40 121.1 . . ?
C41 C40 C39 117.7(11) . . ?
C41 C40 H40 121.1 . . ?
C40 C41 S0 121.4(13) . . ?
C40 C41 S006 117.9(12) . . ?
C40 C41 C42 121.1(10) . . ?
C42 C41 S0 117.4(12) . . ?
C42 C41 S006 121.0(12) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.6(11) . . ?
C43 C42 H42 120.2 . . ?
C38 C43 H43 118.8 . . ?
C42 C43 C38 122.4(11) . . ?
C42 C43 H43 118.8 . . ?
S006 C44 H44A 109.5 . . ?
S006 C44 H44B 109.5 . . ?
S006 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
S0 C44A H44D 109.5 . . ?
S0 C44A H44E 109.5 . . ?
S0 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 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
Fe1 N2 C1 C2 179.4(7) . . . . ?
Fe1 N2 C5 C4 -179.0(7) . . . . ?
Fe1 N2 C5 C6 2.5(10) . . . . ?
Fe1 N3 C6 C5 2.1(10) . . . . ?
Fe1 N3 C6 C7 -177.3(7) . . . . ?
Fe1 N3 C10 C9 175.8(7) . . . . ?
Fe1 N3 C10 C11 -2.9(10) . . . . ?
Fe1 N4 C11 C10 -1.7(10) . . . . ?
Fe1 N4 C11 C12 179.5(8) . . . . ?
Fe1 N4 C15 C14 -178.3(8) . . . . ?
Fe1 N5 C23 C24 -175.2(7) . . . . ?
Fe1 N5 C27 C26 174.2(7) . . . . ?
Fe1 N5 C27 C28 -7.4(9) . . . . ?
Fe1 N6 C28 C27 -7.2(10) . . . . ?
Fe1 N6 C28 C29 167.8(6) . . . . ?
Fe1 N6 C32 C31 -167.1(6) . . . . ?
Fe1 N6 C32 C33 10.5(9) . . . . ?
Fe1 N7 C33 C32 -2.1(9) . . . . ?
Fe1 N7 C33 C34 178.7(6) . . . . ?
Fe1 N7 C37 C36 -179.2(7) . . . . ?
S0 C41 C42 C43 178.8(13) . . . . ?
S004 C19 C20 C21 175.2(9) . . . . ?
S006 C41 C42 C43 -177.0(12) . . . . ?
O1 S004 C19 C18 58.7(11) . . . . ?
O1 S004 C19 C20 -119.0(9) . . . . ?
O2 S004 C19 C18 -172.9(10) . . . . ?
O2 S004 C19 C20 9.4(11) . . . . ?
O3 S006 C41 C40 -8.6(18) . . . . ?
O3 S006 C41 C42 171.5(16) . . . . ?
O3A S0 C41 C40 -85.9(18) . . . . ?
O3A S0 C41 C42 98(2) . . . . ?
O4 S006 C41 C40 -130.7(17) . . . . ?
O4 S006 C41 C42 49(2) . . . . ?
O4A S0 C41 C40 155.9(18) . . . . ?
O4A S0 C41 C42 -20(2) . . . . ?
N2 Fe1 N3 C6 -0.7(6) . . . . ?
N2 Fe1 N3 C10 -179.0(7) . . . . ?
N2 Fe1 N6 C28 -87.7(7) . . . . ?
N2 Fe1 N6 C32 81.5(7) . . . . ?
N2 C1 C2 C3 -0.5(15) . . . . ?
N2 C5 C6 N3 -2.9(11) . . . . ?
N2 C5 C6 C7 176.5(9) . . . . ?
N3 C6 C7 C8 2.0(14) . . . . ?
N3 C10 C11 N4 2.8(11) . . . . ?
N3 C10 C11 C12 -178.4(10) . . . . ?
N4 Fe1 N3 C6 179.9(7) . . . . ?
N4 Fe1 N3 C10 1.6(7) . . . . ?
N4 Fe1 N6 C28 91.8(7) . . . . ?
N4 Fe1 N6 C32 -99.0(6) . . . . ?
N4 C11 C12 C13 -3.3(16) . . . . ?
N5 Fe1 N3 C6 -90.6(7) . . . . ?
N5 Fe1 N3 C10 91.2(7) . . . . ?
N5 Fe1 N6 C28 2.7(6) . . . . ?
N5 Fe1 N6 C32 171.9(7) . . . . ?
N5 C23 C24 C25 2.6(14) . . . . ?
N5 C27 C28 N6 9.3(11) . . . . ?
N5 C27 C28 C29 -165.4(8) . . . . ?
N6 C28 C29 C30 -3.1(13) . . . . ?
N6 C32 C33 N7 -5.1(10) . . . . ?
N6 C32 C33 C34 174.0(8) . . . . ?
N7 Fe1 N3 C6 89.4(7) . . . . ?
N7 Fe1 N3 C10 -88.9(7) . . . . ?
N7 Fe1 N6 C28 -178.4(7) . . . . ?
N7 Fe1 N6 C32 -9.1(6) . . . . ?
N7 C33 C34 C35 -0.5(14) . . . . ?
C1 N2 C5 C4 0.3(13) . . . . ?
C1 N2 C5 C6 -178.3(8) . . . . ?
C1 C2 C3 C4 0.4(15) . . . . ?
C2 C3 C4 C5 0.1(16) . . . . ?
C3 C4 C5 N2 -0.5(15) . . . . ?
C3 C4 C5 C6 177.9(10) . . . . ?
C4 C5 C6 N3 178.6(9) . . . . ?
C4 C5 C6 C7 -2.0(16) . . . . ?
C5 N2 C1 C2 0.2(13) . . . . ?
C5 C6 C7 C8 -177.3(9) . . . . ?
C6 N3 C10 C9 -2.5(13) . . . . ?
C6 N3 C10 C11 178.8(7) . . . . ?
C6 C7 C8 C9 -3.5(15) . . . . ?
C6 C7 C8 C16 176.0(9) . . . . ?
C7 C8 C9 C10 2.1(14) . . . . ?
C7 C8 C16 C17 -23.6(16) . . . . ?
C7 C8 C16 C21 160.1(10) . . . . ?
C8 C9 C10 N3 0.9(14) . . . . ?
C8 C9 C10 C11 179.4(9) . . . . ?
C8 C16 C17 C18 -178.6(11) . . . . ?
C8 C16 C21 C20 177.9(10) . . . . ?
C9 C8 C16 C17 155.9(11) . . . . ?
C9 C8 C16 C21 -20.4(15) . . . . ?
C9 C10 C11 N4 -175.8(9) . . . . ?
C9 C10 C11 C12 3.0(16) . . . . ?
C10 N3 C6 C5 -179.5(8) . . . . ?
C10 N3 C6 C7 1.0(13) . . . . ?
C10 C11 C12 C13 178.0(9) . . . . ?
C11 N4 C15 C14 -1.2(14) . . . . ?
C11 C12 C13 C14 3.6(16) . . . . ?
C12 C13 C14 C15 -2.8(16) . . . . ?
C13 C14 C15 N4 1.6(16) . . . . ?
C15 N4 C11 C10 -179.1(8) . . . . ?
C15 N4 C11 C12 2.0(14) . . . . ?
C16 C8 C9 C10 -177.4(9) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C17 C16 C21 C20 1.6(17) . . . . ?
C17 C18 C19 S004 -175.7(11) . . . . ?
C17 C18 C19 C20 2(2) . . . . ?
C18 C19 C20 C21 -2.5(18) . . . . ?
C19 C20 C21 C16 0.7(18) . . . . ?
C21 C16 C17 C18 -2.2(19) . . . . ?
C22 S004 C19 C18 -56.3(11) . . . . ?
C22 S004 C19 C20 126.0(10) . . . . ?
C23 N5 C27 C26 -2.2(13) . . . . ?
C23 N5 C27 C28 176.2(7) . . . . ?
C23 C24 C25 C26 -4.1(15) . . . . ?
C24 C25 C26 C27 2.6(15) . . . . ?
C25 C26 C27 N5 0.6(14) . . . . ?
C25 C26 C27 C28 -177.6(8) . . . . ?
C26 C27 C28 N6 -172.3(8) . . . . ?
C26 C27 C28 C29 12.9(15) . . . . ?
C27 N5 C23 C24 0.6(13) . . . . ?
C27 C28 C29 C30 171.2(8) . . . . ?
C28 N6 C32 C31 1.6(12) . . . . ?
C28 N6 C32 C33 179.3(7) . . . . ?
C28 C29 C30 C31 5.8(13) . . . . ?
C28 C29 C30 C38 -170.9(8) . . . . ?
C29 C30 C31 C32 -5.0(12) . . . . ?
C29 C30 C38 C39 -24.8(14) . . . . ?
C29 C30 C38 C43 151.0(10) . . . . ?
C30 C31 C32 N6 1.4(12) . . . . ?
C30 C31 C32 C33 -175.9(8) . . . . ?
C30 C38 C39 C40 178.9(9) . . . . ?
C30 C38 C43 C42 -178.6(11) . . . . ?
C31 C30 C38 C39 158.6(9) . . . . ?
C31 C30 C38 C43 -25.6(14) . . . . ?
C31 C32 C33 N7 172.3(8) . . . . ?
C31 C32 C33 C34 -8.6(15) . . . . ?
C32 N6 C28 C27 -175.8(7) . . . . ?
C32 N6 C28 C29 -0.8(13) . . . . ?
C32 C33 C34 C35 -179.5(8) . . . . ?
C33 N7 C37 C36 -0.3(13) . . . . ?
C33 C34 C35 C36 1.8(14) . . . . ?
C34 C35 C36 C37 -2.3(14) . . . . ?
C35 C36 C37 N7 1.6(15) . . . . ?
C37 N7 C33 C32 178.9(7) . . . . ?
C37 N7 C33 C34 -0.2(12) . . . . ?
C38 C30 C31 C32 171.8(8) . . . . ?
C38 C39 C40 C41 -0.4(16) . . . . ?
C39 C38 C43 C42 -2.5(17) . . . . ?
C39 C40 C41 S0 -178.3(12) . . . . ?
C39 C40 C41 S006 177.4(10) . . . . ?
C39 C40 C41 C42 -2.7(19) . . . . ?
C40 C41 C42 C43 3(2) . . . . ?
C41 C42 C43 C38 0(2) . . . . ?
C43 C38 C39 C40 2.9(15) . . . . ?
C44 S006 C41 C40 111.2(18) . . . . ?
C44 S006 C41 C42 -69(2) . . . . ?
C44A S0 C41 C40 34(3) . . . . ?
C44A S0 C41 C42 -142(2) . . . . ?

_smtbx_masks_special_details     ?
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 -0.102 0.278 0.598 37.4 11.5 '1.2 H2O'
2 0.045 0.288 -0.009 37.9 9.7 '1 H2O'
3 -0.045 0.712 0.009 37.9 11.8 '1 H2O'
4 0.102 0.722 0.402 37.4 10.2 '1.2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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. 
# 
#######################################################################

data_febr11
_database_code_depnum_ccdc_archive 'CCDC 2288465'
loop_
_audit_author_name
_audit_author_address
'Liu hongming'
;Guangxi University
China
;
_audit_update_record             
;
2023-11-12 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
_audit_creation_date             2023-11-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.667(Br1.5), C44 H30 Fe N6 O4, 2(H2 O)'
_chemical_formula_sum            'C44 H34 Br2.50 Fe N6 O6'
_chemical_formula_weight         998.39
_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 0.0033 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.26360(10)
_cell_length_b                   12.0848(2)
_cell_length_c                   19.0429(3)
_cell_angle_alpha                83.6260(10)
_cell_angle_beta                 76.9870(10)
_cell_angle_gamma                87.4980(10)
_cell_volume                     2063.86(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13796
_cell_measurement_theta_min      1.7060
_cell_measurement_theta_max      29.6010
_shelx_estimated_absorpt_T_max   0.745
_shelx_estimated_absorpt_T_min   0.692
_exptl_absorpt_coefficient_mu    2.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60709
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   'CrysAlisPro 1.171.42.89a'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1003
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.806
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25736
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.392
_diffrn_reflns_theta_min         1.696
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7866
_reflns_number_total             9196
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.571
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         9196
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+6.2427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1145
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H2-O2
 0.85 with sigma of 0.01
3.a Riding coordinates:
 O2(H2)
3.b Free rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C4(H4A), C7(H7), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C29(H29), C31(H31), C34(H34), C35(H35), C36(H36),
 C37(H37), C39(H39), C40(H40), C42(H42), C43(H43)
3.d Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_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
Br2 Br 0.61919(4) 0.65986(4) -0.45905(2) 0.02903(11) Uani 1 1 d . . . . .
Br3 Br 0.500000 0.500000 -0.500000 0.02222(12) Uani 1 2 d S . P . .
Br03 Br -0.14954(5) 0.79586(4) 1.04211(2) 0.03718(12) Uani 1 1 d . . . . .
Fe1 Fe 0.26093(5) 0.74744(4) 0.24443(2) 0.01167(10) Uani 1 1 d . . . . .
O1 O 0.4635(4) 0.8839(3) -0.35284(16) 0.0401(8) Uani 1 1 d . . . . .
O2 O 0.7015(3) 0.8853(3) -0.34593(16) 0.0385(7) Uani 1 1 d D . . . .
H2 H 0.713214 0.902523 -0.389002 0.13(4) Uiso 1 1 d DR . . . .
O3 O 0.0798(3) 0.6370(2) 0.84380(13) 0.0217(5) Uani 1 1 d . . . . .
O4 O -0.1511(3) 0.6033(2) 0.83519(13) 0.0229(6) Uani 1 1 d . . . . .
H4 H -0.168521 0.599717 0.880619 0.034 Uiso 1 1 calc R U . . .
N1 N 0.1630(3) 0.8938(2) 0.23153(15) 0.0144(6) Uani 1 1 d . . . . .
N2 N 0.3089(3) 0.7705(2) 0.14310(15) 0.0131(5) Uani 1 1 d . . . . .
N3 N 0.3716(3) 0.6074(2) 0.22436(14) 0.0123(5) Uani 1 1 d . . . . .
N4 N 0.0651(3) 0.6778(2) 0.25932(15) 0.0135(5) Uani 1 1 d . . . . .
N5 N 0.2134(3) 0.7271(2) 0.34578(15) 0.0125(5) Uani 1 1 d . . . . .
N6 N 0.4433(3) 0.8068(2) 0.26299(15) 0.0154(6) Uani 1 1 d . . . . .
C1 C 0.0855(4) 0.9529(3) 0.28385(18) 0.0167(7) Uani 1 1 d . . . . .
H1 H 0.084303 0.927549 0.333011 0.020 Uiso 1 1 calc R U . . .
C2 C 0.0073(4) 1.0499(3) 0.2684(2) 0.0196(7) Uani 1 1 d . . . . .
H2A H -0.046679 1.089878 0.306447 0.024 Uiso 1 1 calc R U . . .
C3 C 0.0090(4) 1.0874(3) 0.1969(2) 0.0195(7) Uani 1 1 d . . . . .
H3 H -0.045438 1.152825 0.185539 0.023 Uiso 1 1 calc R U . . .
C4 C 0.0901(4) 1.0294(3) 0.1422(2) 0.0177(7) Uani 1 1 d . . . . .
H4A H 0.093244 1.054395 0.092797 0.021 Uiso 1 1 calc R U . . .
C5 C 0.1673(4) 0.9335(3) 0.16113(18) 0.0158(7) Uani 1 1 d . . . . .
C6 C 0.2584(4) 0.8633(3) 0.10884(18) 0.0159(7) Uani 1 1 d . . . . .
C7 C 0.2968(4) 0.8848(3) 0.03384(18) 0.0175(7) Uani 1 1 d . . . . .
H7 H 0.259578 0.949365 0.010022 0.021 Uiso 1 1 calc R U . . .
C8 C 0.3917(4) 0.8092(3) -0.00599(18) 0.0164(7) Uani 1 1 d . . . . .
C9 C 0.4425(4) 0.7142(3) 0.03070(18) 0.0158(7) Uani 1 1 d . . . . .
H9 H 0.507727 0.662588 0.004602 0.019 Uiso 1 1 calc R U . . .
C10 C 0.3976(3) 0.6960(3) 0.10466(18) 0.0142(6) Uani 1 1 d . . . . .
C11 C 0.4348(3) 0.5999(3) 0.15323(17) 0.0138(6) Uani 1 1 d . . . . .
C12 C 0.5241(4) 0.5100(3) 0.12999(18) 0.0161(7) Uani 1 1 d . . . . .
H12 H 0.566390 0.506625 0.079950 0.019 Uiso 1 1 calc R U . . .
C13 C 0.5503(4) 0.4256(3) 0.18093(19) 0.0163(7) Uani 1 1 d . . . . .
H13 H 0.611838 0.363544 0.166351 0.020 Uiso 1 1 calc R U . . .
C14 C 0.4859(3) 0.4321(3) 0.25364(18) 0.0151(7) Uani 1 1 d . . . . .
H14 H 0.501865 0.374375 0.289356 0.018 Uiso 1 1 calc R U . . .
C15 C 0.3983(3) 0.5240(3) 0.27314(18) 0.0146(6) Uani 1 1 d . . . . .
H15 H 0.355054 0.528583 0.322976 0.018 Uiso 1 1 calc R U . . .
C16 C 0.4368(4) 0.8292(3) -0.08588(18) 0.0159(7) Uani 1 1 d . . . . .
C17 C 0.3303(4) 0.8589(3) -0.12718(19) 0.0176(7) Uani 1 1 d . . . . .
H17 H 0.229610 0.869999 -0.103677 0.021 Uiso 1 1 calc R U . . .
C18 C 0.3720(4) 0.8720(3) -0.20179(19) 0.0183(7) Uani 1 1 d . . . . .
H18 H 0.298984 0.889408 -0.229457 0.022 Uiso 1 1 calc R U . . .
C19 C 0.5203(4) 0.8600(3) -0.23712(18) 0.0168(7) Uani 1 1 d . . . . .
C20 C 0.6267(4) 0.8323(3) -0.19612(19) 0.0195(7) Uani 1 1 d . . . . .
H20 H 0.728059 0.825056 -0.219612 0.023 Uiso 1 1 calc R U . . .
C21 C 0.5844(4) 0.8154(3) -0.12135(19) 0.0188(7) Uani 1 1 d . . . . .
H21 H 0.656831 0.794200 -0.093877 0.023 Uiso 1 1 calc R U . . .
C22 C 0.5624(4) 0.8780(3) -0.31806(19) 0.0211(7) Uani 1 1 d . . . . .
C23 C -0.0079(4) 0.6586(3) 0.20817(18) 0.0165(7) Uani 1 1 d . . . . .
H23 H 0.038889 0.675902 0.158596 0.020 Uiso 1 1 calc R U . . .
C24 C -0.1485(4) 0.6146(3) 0.22539(19) 0.0189(7) Uani 1 1 d . . . . .
H24 H -0.197443 0.602601 0.188164 0.023 Uiso 1 1 calc R U . . .
C25 C -0.2166(4) 0.5884(3) 0.2972(2) 0.0185(7) Uani 1 1 d . . . . .
H25 H -0.312885 0.557767 0.309869 0.022 Uiso 1 1 calc R U . . .
C26 C -0.1441(4) 0.6070(3) 0.35054(18) 0.0156(7) Uani 1 1 d . . . . .
H26 H -0.189293 0.589137 0.400261 0.019 Uiso 1 1 calc R U . . .
C27 C -0.0034(3) 0.6526(3) 0.33004(17) 0.0126(6) Uani 1 1 d . . . . .
C28 C 0.0834(3) 0.6809(3) 0.38118(17) 0.0128(6) Uani 1 1 d . . . . .
C29 C 0.0448(4) 0.6665(3) 0.45611(18) 0.0156(7) Uani 1 1 d . . . . .
H29 H -0.045540 0.631707 0.480195 0.019 Uiso 1 1 calc R U . . .
C30 C 0.1400(4) 0.7034(3) 0.49668(17) 0.0150(6) Uani 1 1 d . . . . .
C31 C 0.2738(4) 0.7507(3) 0.45826(18) 0.0157(7) Uani 1 1 d . . . . .
H31 H 0.341101 0.776138 0.483683 0.019 Uiso 1 1 calc R U . . .
C32 C 0.3081(3) 0.7605(3) 0.38364(18) 0.0136(6) Uani 1 1 d . . . . .
C33 C 0.4450(3) 0.8041(3) 0.33499(18) 0.0142(6) Uani 1 1 d . . . . .
C34 C 0.5668(4) 0.8352(3) 0.3585(2) 0.0187(7) Uani 1 1 d . . . . .
H34 H 0.564009 0.833970 0.408787 0.022 Uiso 1 1 calc R U . . .
C35 C 0.6934(4) 0.8684(3) 0.3068(2) 0.0210(7) Uani 1 1 d . . . . .
H35 H 0.778530 0.890451 0.321351 0.025 Uiso 1 1 calc R U . . .
C36 C 0.6942(4) 0.8689(3) 0.2344(2) 0.0210(8) Uani 1 1 d . . . . .
H36 H 0.780451 0.889699 0.198489 0.025 Uiso 1 1 calc R U . . .
C37 C 0.5676(4) 0.8386(3) 0.21435(19) 0.0175(7) Uani 1 1 d . . . . .
H37 H 0.568641 0.840423 0.164239 0.021 Uiso 1 1 calc R U . . .
C38 C 0.0997(4) 0.6903(3) 0.57636(18) 0.0156(7) Uani 1 1 d . . . . .
C39 C -0.0462(4) 0.6674(4) 0.61342(19) 0.0238(8) Uani 1 1 d . . . . .
H39 H -0.120815 0.663855 0.586773 0.029 Uiso 1 1 calc R U . . .
C40 C -0.0831(4) 0.6500(3) 0.68795(19) 0.0221(8) Uani 1 1 d . . . . .
H40 H -0.182584 0.634350 0.712155 0.027 Uiso 1 1 calc R U . . .
C41 C 0.0241(4) 0.6550(3) 0.72795(17) 0.0138(6) Uani 1 1 d . . . . .
C42 C 0.1674(4) 0.6823(3) 0.69226(18) 0.0170(7) Uani 1 1 d . . . . .
H42 H 0.240100 0.689593 0.719480 0.020 Uiso 1 1 calc R U . . .
C43 C 0.2060(4) 0.6992(3) 0.61739(18) 0.0169(7) Uani 1 1 d . . . . .
H43 H 0.305094 0.716880 0.593631 0.020 Uiso 1 1 calc R U . . .
C44 C -0.0129(4) 0.6310(3) 0.80828(17) 0.0154(7) Uani 1 1 d . . . . .
O5 O -0.2293(3) 0.5731(2) 0.97241(14) 0.0261(6) Uani 1 1 d G . . . .
H5A H -0.207363 0.621223 0.997373 0.039 Uiso 1 1 d G U . . .
H5B H -0.194469 0.511934 0.989031 0.039 Uiso 1 1 d G U . . .
O6 O -0.1357(3) 0.3727(3) 1.01952(15) 0.0296(6) Uani 1 1 d G . . . .
H6A H -0.116633 0.369636 1.061303 0.044 Uiso 1 1 d G U . . .
H6B H -0.068228 0.332568 0.995952 0.044 Uiso 1 1 d G 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
Br2 Br3 2.5432(4) . ?
Fe1 N1 1.969(3) . ?
Fe1 N2 1.872(3) . ?
Fe1 N3 1.969(3) . ?
Fe1 N4 1.982(3) . ?
Fe1 N5 1.871(3) . ?
Fe1 N6 1.981(3) . ?
O1 C22 1.241(5) . ?
O2 H2 0.8073 . ?
O2 C22 1.281(5) . ?
O3 C44 1.215(4) . ?
O4 H4 0.8400 . ?
O4 C44 1.311(4) . ?
N1 C1 1.345(4) . ?
N1 C5 1.365(4) . ?
N2 C6 1.353(4) . ?
N2 C10 1.354(4) . ?
N3 C11 1.360(4) . ?
N3 C15 1.346(4) . ?
N4 C23 1.349(4) . ?
N4 C27 1.360(4) . ?
N5 C28 1.351(4) . ?
N5 C32 1.354(4) . ?
N6 C33 1.371(4) . ?
N6 C37 1.345(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.383(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(5) . ?
C4 H4A 0.9500 . ?
C4 C5 1.391(5) . ?
C5 C6 1.473(5) . ?
C6 C7 1.389(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.402(5) . ?
C8 C9 1.396(5) . ?
C8 C16 1.479(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(5) . ?
C10 C11 1.481(5) . ?
C11 C12 1.387(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.406(5) . ?
C16 C21 1.394(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(5) . ?
C19 C20 1.397(5) . ?
C19 C22 1.496(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(5) . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.385(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(4) . ?
C27 C28 1.470(4) . ?
C28 C29 1.384(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.412(5) . ?
C30 C31 1.400(5) . ?
C30 C38 1.471(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(5) . ?
C32 C33 1.472(4) . ?
C33 C34 1.384(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.393(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.400(5) . ?
C38 C43 1.402(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(5) . ?
C41 C42 1.384(5) . ?
C41 C44 1.489(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(5) . ?
C43 H43 0.9500 . ?
O5 H5A 0.8489 . ?
O5 H5B 0.8510 . ?
O6 H6A 0.8494 . ?
O6 H6B 0.8500 . ?

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
Br2 Br3 Br2 180.0 2_664 . ?
N1 Fe1 N3 162.21(12) . . ?
N1 Fe1 N4 88.50(11) . . ?
N1 Fe1 N6 95.36(11) . . ?
N2 Fe1 N1 81.08(12) . . ?
N2 Fe1 N3 81.15(11) . . ?
N2 Fe1 N4 99.62(12) . . ?
N2 Fe1 N6 98.35(12) . . ?
N3 Fe1 N4 93.58(11) . . ?
N3 Fe1 N6 88.09(11) . . ?
N5 Fe1 N1 98.07(12) . . ?
N5 Fe1 N2 178.97(12) . . ?
N5 Fe1 N3 99.70(11) . . ?
N5 Fe1 N4 80.93(11) . . ?
N5 Fe1 N6 81.12(12) . . ?
N6 Fe1 N4 162.00(12) . . ?
C22 O2 H2 108.9 . . ?
C44 O4 H4 109.5 . . ?
C1 N1 Fe1 127.1(2) . . ?
C1 N1 C5 118.0(3) . . ?
C5 N1 Fe1 114.6(2) . . ?
C6 N2 Fe1 119.8(2) . . ?
C6 N2 C10 120.4(3) . . ?
C10 N2 Fe1 119.8(2) . . ?
C11 N3 Fe1 114.7(2) . . ?
C15 N3 Fe1 127.2(2) . . ?
C15 N3 C11 118.0(3) . . ?
C23 N4 Fe1 127.5(2) . . ?
C23 N4 C27 118.1(3) . . ?
C27 N4 Fe1 114.3(2) . . ?
C28 N5 Fe1 120.0(2) . . ?
C28 N5 C32 120.0(3) . . ?
C32 N5 Fe1 120.0(2) . . ?
C33 N6 Fe1 114.3(2) . . ?
C37 N6 Fe1 127.9(2) . . ?
C37 N6 C33 117.5(3) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(3) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2A 120.4 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4A 120.8 . . ?
C3 C4 C5 118.4(3) . . ?
C5 C4 H4A 120.8 . . ?
N1 C5 C4 122.4(3) . . ?
N1 C5 C6 113.1(3) . . ?
C4 C5 C6 124.5(3) . . ?
N2 C6 C5 111.1(3) . . ?
N2 C6 C7 121.0(3) . . ?
C7 C6 C5 127.8(3) . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.7(3) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 C16 120.5(3) . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 C16 120.3(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 121.1(3) . . ?
N2 C10 C11 110.8(3) . . ?
C9 C10 C11 128.0(3) . . ?
N3 C11 C10 113.3(3) . . ?
N3 C11 C12 122.3(3) . . ?
C12 C11 C10 124.5(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.5(3) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 122.6(3) . . ?
N3 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C17 C16 C8 120.3(3) . . ?
C21 C16 C8 120.5(3) . . ?
C21 C16 C17 119.1(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 119.3(3) . . ?
C18 C19 C22 119.4(3) . . ?
C20 C19 C22 121.3(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.7(3) . . ?
C20 C21 H21 119.6 . . ?
O1 C22 O2 125.2(4) . . ?
O1 C22 C19 119.1(3) . . ?
O2 C22 C19 115.7(3) . . ?
N4 C23 H23 118.8 . . ?
N4 C23 C24 122.3(3) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.7(3) . . ?
C27 C26 H26 120.6 . . ?
N4 C27 C26 122.1(3) . . ?
N4 C27 C28 113.6(3) . . ?
C26 C27 C28 124.3(3) . . ?
N5 C28 C27 111.1(3) . . ?
N5 C28 C29 121.1(3) . . ?
C29 C28 C27 127.8(3) . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.9(3) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C38 120.6(3) . . ?
C31 C30 C29 117.5(3) . . ?
C31 C30 C38 121.9(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31 120.0 . . ?
N5 C32 C31 121.4(3) . . ?
N5 C32 C33 111.3(3) . . ?
C31 C32 C33 127.3(3) . . ?
N6 C33 C32 113.3(3) . . ?
N6 C33 C34 122.6(3) . . ?
C34 C33 C32 124.1(3) . . ?
C33 C34 H34 120.8 . . ?
C33 C34 C35 118.4(3) . . ?
C35 C34 H34 120.8 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.4(3) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.3(3) . . ?
C37 C36 H36 120.4 . . ?
N6 C37 C36 122.7(3) . . ?
N6 C37 H37 118.6 . . ?
C36 C37 H37 118.6 . . ?
C39 C38 C30 120.8(3) . . ?
C39 C38 C43 118.1(3) . . ?
C43 C38 C30 121.2(3) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 120.9(3) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.5(3) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C44 121.0(3) . . ?
C42 C41 C40 119.2(3) . . ?
C42 C41 C44 119.8(3) . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.7(3) . . ?
C43 C42 H42 119.6 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.4(3) . . ?
C42 C43 H43 119.8 . . ?
O3 C44 O4 124.8(3) . . ?
O3 C44 C41 121.4(3) . . ?
O4 C44 C41 113.8(3) . . ?
H5A O5 H5B 104.6 . . ?
H6A O6 H6B 104.5 . . ?

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
Fe1 N1 C1 C2 -172.8(2) . . . . ?
Fe1 N1 C5 C4 172.8(3) . . . . ?
Fe1 N1 C5 C6 -6.0(4) . . . . ?
Fe1 N2 C6 C5 -0.7(4) . . . . ?
Fe1 N2 C6 C7 177.5(3) . . . . ?
Fe1 N2 C10 C9 -175.7(2) . . . . ?
Fe1 N2 C10 C11 3.9(4) . . . . ?
Fe1 N3 C11 C10 -4.3(3) . . . . ?
Fe1 N3 C11 C12 176.0(2) . . . . ?
Fe1 N3 C15 C14 -175.5(2) . . . . ?
Fe1 N4 C23 C24 -176.4(2) . . . . ?
Fe1 N4 C27 C26 177.6(2) . . . . ?
Fe1 N4 C27 C28 -0.8(3) . . . . ?
Fe1 N5 C28 C27 0.2(4) . . . . ?
Fe1 N5 C28 C29 -179.1(2) . . . . ?
Fe1 N5 C32 C31 177.4(3) . . . . ?
Fe1 N5 C32 C33 -3.5(4) . . . . ?
Fe1 N6 C33 C32 -1.8(3) . . . . ?
Fe1 N6 C33 C34 175.7(3) . . . . ?
Fe1 N6 C37 C36 -173.5(3) . . . . ?
N1 Fe1 N2 C6 -2.0(2) . . . . ?
N1 Fe1 N2 C10 175.9(3) . . . . ?
N1 Fe1 N5 C28 86.7(3) . . . . ?
N1 Fe1 N5 C32 -92.2(3) . . . . ?
N1 C1 C2 C3 -0.2(5) . . . . ?
N1 C5 C6 N2 4.4(4) . . . . ?
N1 C5 C6 C7 -173.6(3) . . . . ?
N2 C6 C7 C8 -1.2(5) . . . . ?
N2 C10 C11 N3 0.5(4) . . . . ?
N2 C10 C11 C12 -179.8(3) . . . . ?
N3 Fe1 N2 C6 177.1(3) . . . . ?
N3 Fe1 N2 C10 -5.0(2) . . . . ?
N3 Fe1 N5 C28 -92.6(3) . . . . ?
N3 Fe1 N5 C32 88.6(3) . . . . ?
N3 C11 C12 C13 -0.4(5) . . . . ?
N4 Fe1 N2 C6 84.9(3) . . . . ?
N4 Fe1 N2 C10 -97.1(2) . . . . ?
N4 Fe1 N5 C28 -0.5(2) . . . . ?
N4 Fe1 N5 C32 -179.3(3) . . . . ?
N4 C23 C24 C25 -0.5(5) . . . . ?
N4 C27 C28 N5 0.5(4) . . . . ?
N4 C27 C28 C29 179.7(3) . . . . ?
N5 C28 C29 C30 2.0(5) . . . . ?
N5 C32 C33 N6 3.2(4) . . . . ?
N5 C32 C33 C34 -174.2(3) . . . . ?
N6 Fe1 N2 C6 -96.2(3) . . . . ?
N6 Fe1 N2 C10 81.8(3) . . . . ?
N6 Fe1 N5 C28 -179.1(3) . . . . ?
N6 Fe1 N5 C32 2.0(2) . . . . ?
N6 C33 C34 C35 -1.3(5) . . . . ?
C1 N1 C5 C4 -2.6(5) . . . . ?
C1 N1 C5 C6 178.5(3) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 N1 1.4(5) . . . . ?
C3 C4 C5 C6 -179.9(3) . . . . ?
C4 C5 C6 N2 -174.5(3) . . . . ?
C4 C5 C6 C7 7.5(6) . . . . ?
C5 N1 C1 C2 2.0(5) . . . . ?
C5 C6 C7 C8 176.7(3) . . . . ?
C6 N2 C10 C9 2.2(5) . . . . ?
C6 N2 C10 C11 -178.2(3) . . . . ?
C6 C7 C8 C9 1.0(5) . . . . ?
C6 C7 C8 C16 -179.4(3) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
C7 C8 C16 C17 -47.6(5) . . . . ?
C7 C8 C16 C21 134.5(4) . . . . ?
C8 C9 C10 N2 -2.3(5) . . . . ?
C8 C9 C10 C11 178.1(3) . . . . ?
C8 C16 C17 C18 -176.7(3) . . . . ?
C8 C16 C21 C20 178.9(3) . . . . ?
C9 C8 C16 C17 132.0(4) . . . . ?
C9 C8 C16 C21 -45.9(5) . . . . ?
C9 C10 C11 N3 -179.9(3) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C10 N2 C6 C5 -178.6(3) . . . . ?
C10 N2 C6 C7 -0.4(5) . . . . ?
C10 C11 C12 C13 180.0(3) . . . . ?
C11 N3 C15 C14 -0.3(5) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C12 C13 C14 C15 -0.7(5) . . . . ?
C13 C14 C15 N3 0.5(5) . . . . ?
C15 N3 C11 C10 179.9(3) . . . . ?
C15 N3 C11 C12 0.2(5) . . . . ?
C16 C8 C9 C10 -178.9(3) . . . . ?
C16 C17 C18 C19 -2.3(5) . . . . ?
C17 C16 C21 C20 1.0(5) . . . . ?
C17 C18 C19 C20 1.2(5) . . . . ?
C17 C18 C19 C22 -178.2(3) . . . . ?
C18 C19 C20 C21 1.0(5) . . . . ?
C18 C19 C22 O1 -12.6(5) . . . . ?
C18 C19 C22 O2 167.9(3) . . . . ?
C19 C20 C21 C16 -2.1(5) . . . . ?
C20 C19 C22 O1 168.0(4) . . . . ?
C20 C19 C22 O2 -11.5(5) . . . . ?
C21 C16 C17 C18 1.2(5) . . . . ?
C22 C19 C20 C21 -179.6(3) . . . . ?
C23 N4 C27 C26 0.7(5) . . . . ?
C23 N4 C27 C28 -177.7(3) . . . . ?
C23 C24 C25 C26 0.4(5) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C25 C26 C27 N4 -0.9(5) . . . . ?
C25 C26 C27 C28 177.4(3) . . . . ?
C26 C27 C28 N5 -177.9(3) . . . . ?
C26 C27 C28 C29 1.3(5) . . . . ?
C27 N4 C23 C24 0.0(5) . . . . ?
C27 C28 C29 C30 -177.1(3) . . . . ?
C28 N5 C32 C31 -1.4(5) . . . . ?
C28 N5 C32 C33 177.7(3) . . . . ?
C28 C29 C30 C31 -2.0(5) . . . . ?
C28 C29 C30 C38 179.1(3) . . . . ?
C29 C30 C31 C32 0.4(5) . . . . ?
C29 C30 C38 C39 -16.0(5) . . . . ?
C29 C30 C38 C43 163.4(3) . . . . ?
C30 C31 C32 N5 1.3(5) . . . . ?
C30 C31 C32 C33 -177.7(3) . . . . ?
C30 C38 C39 C40 177.0(4) . . . . ?
C30 C38 C43 C42 -177.5(3) . . . . ?
C31 C30 C38 C39 165.1(3) . . . . ?
C31 C30 C38 C43 -15.5(5) . . . . ?
C31 C32 C33 N6 -177.7(3) . . . . ?
C31 C32 C33 C34 4.9(5) . . . . ?
C32 N5 C28 C27 179.0(3) . . . . ?
C32 N5 C28 C29 -0.2(5) . . . . ?
C32 C33 C34 C35 175.8(3) . . . . ?
C33 N6 C37 C36 -0.5(5) . . . . ?
C33 C34 C35 C36 -0.2(5) . . . . ?
C34 C35 C36 C37 1.4(5) . . . . ?
C35 C36 C37 N6 -1.0(5) . . . . ?
C37 N6 C33 C32 -175.8(3) . . . . ?
C37 N6 C33 C34 1.7(5) . . . . ?
C38 C30 C31 C32 179.3(3) . . . . ?
C38 C39 C40 C41 0.2(6) . . . . ?
C39 C38 C43 C42 1.9(5) . . . . ?
C39 C40 C41 C42 2.6(6) . . . . ?
C39 C40 C41 C44 -177.0(3) . . . . ?
C40 C41 C42 C43 -3.1(5) . . . . ?
C40 C41 C44 O3 -178.8(3) . . . . ?
C40 C41 C44 O4 1.4(5) . . . . ?
C41 C42 C43 C38 0.8(5) . . . . ?
C42 C41 C44 O3 1.6(5) . . . . ?
C42 C41 C44 O4 -178.2(3) . . . . ?
C43 C38 C39 C40 -2.4(6) . . . . ?
C44 C41 C42 C43 176.5(3) . . . . ?

_smtbx_masks_special_details     ?
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 -0.544 0.000 0.500 141.4 63.1 '2 Br'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_febr11              
;
PROBLEM: D-H Bond Without Acceptor  O2       --H2       .     Please Check 
RESPONSE: It has no acceptor
;
# end Validation Reply Form
####################################################################### 
# 
# 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. 
# 
#######################################################################

data_febr14
_database_code_depnum_ccdc_archive 'CCDC 2288467'
loop_
_audit_author_name
_audit_author_address
'Liu hongming'
;Guangxi University
China
;
_audit_update_record             
;
2023-11-12 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
_audit_creation_date             2023-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H28 Br2 Fe N6, 2(Br), 0.5(H2 O)'
_chemical_formula_sum            'C42 H29 Br4 Fe N6 O0.50'
_chemical_formula_weight         1001.20
_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 0.0033 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.74480(10)
_cell_length_b                   10.8183(2)
_cell_length_c                   42.8018(6)
_cell_angle_alpha                92.4960(10)
_cell_angle_beta                 90.3220(10)
_cell_angle_gamma                105.3680(10)
_cell_volume                     3900.11(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    23078
_cell_measurement_theta_min      1.8960
_cell_measurement_theta_max      28.8450
_shelx_estimated_absorpt_T_max   0.613
_shelx_estimated_absorpt_T_min   0.496
_exptl_absorpt_coefficient_mu    4.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.42.89a'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            47575
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.454
_diffrn_reflns_theta_min         1.905
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14004
_reflns_number_total             17378
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.144
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1005
_refine_ls_number_reflns         17378
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.073
_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)+(0.0435P)²+16.9127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1247
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Br1A-C19 \\sim Br1-C19
 with sigma of 0.02
 Br4A-C82 \\sim Br4-C82
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
4. Others
 Sof(Br1A)=Sof(Br7A)=Sof(Br8A)=1-FVAR(1)
 Sof(Br1)=Sof(Br7)=Sof(Br8)=FVAR(1)
 Sof(Br4A)=1-FVAR(2)
 Sof(Br4)=FVAR(2)
5.a Free rotating group:
 O1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C28(H28), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36),
 C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C49(H49), C51(H51), C54(H54), C55(H55), C56(H56), C57(H57), C59(H59),
 C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C70(H70),
  C72(H72), C75(H75), C76(H76), C77(H77), C78(H78), C80(H80), C81(H81),
 C83(H83), C84(H84)
;
_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 0.3978(3) 0.0129(2) 0.59084(5) 0.0246(4) Uani 0.470(3) 1 d D . P A 1
Br1A Br 0.3349(2) -0.0236(2) 0.58811(4) 0.0273(4) Uani 0.530(3) 1 d D . P A 2
Br2 Br 0.86927(7) 0.99435(5) 0.16019(2) 0.02762(12) Uani 1 1 d . . . . .
Fe1 Fe 0.63314(7) 0.50438(6) 0.37710(2) 0.01241(13) Uani 1 1 d . . . . .
N1 N 0.7608(4) 0.6356(4) 0.40731(9) 0.0167(8) Uani 1 1 d . . . . .
N2 N 0.5862(4) 0.4160(3) 0.41400(8) 0.0135(7) Uani 1 1 d . . . . .
N3 N 0.4978(4) 0.3412(3) 0.35912(8) 0.0141(8) Uani 1 1 d . . . . .
N4 N 0.8238(4) 0.4500(3) 0.36446(8) 0.0145(8) Uani 1 1 d . . . . .
N5 N 0.6766(4) 0.5916(3) 0.33973(8) 0.0135(7) Uani 1 1 d . . . . .
N6 N 0.4545(4) 0.5846(3) 0.37683(8) 0.0141(8) Uani 1 1 d . . . . .
C1 C 0.8540(5) 0.7515(4) 0.40080(12) 0.0211(10) Uani 1 1 d . . . . .
H1 H 0.856986 0.777133 0.380304 0.025 Uiso 1 1 calc R U . . .
C2 C 0.9454(6) 0.8340(5) 0.42334(12) 0.0279(12) Uani 1 1 d . . . . .
H2 H 1.008949 0.913482 0.418023 0.034 Uiso 1 1 calc R U . . .
C3 C 0.9414(6) 0.7974(5) 0.45376(13) 0.0293(12) Uani 1 1 d . . . . .
H3 H 1.002558 0.851705 0.469214 0.035 Uiso 1 1 calc R U . . .
C4 C 0.8455(6) 0.6788(5) 0.46114(11) 0.0220(10) Uani 1 1 d . . . . .
H4 H 0.841151 0.652663 0.481606 0.026 Uiso 1 1 calc R U . . .
C5 C 0.7557(5) 0.5994(4) 0.43756(10) 0.0174(9) Uani 1 1 d . . . . .
C6 C 0.6516(5) 0.4710(4) 0.44178(10) 0.0166(9) Uani 1 1 d . . . . .
C7 C 0.6205(6) 0.4054(5) 0.46909(10) 0.0207(10) Uani 1 1 d . . . . .
H7 H 0.667073 0.443834 0.487905 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5188(6) 0.2811(5) 0.46835(10) 0.0194(10) Uani 1 1 d . . . . .
C9 C 0.4491(5) 0.2274(4) 0.43954(10) 0.0179(9) Uani 1 1 d . . . . .
H9 H 0.378150 0.146271 0.438410 0.021 Uiso 1 1 calc R U . . .
C10 C 0.4872(5) 0.2964(4) 0.41272(10) 0.0152(9) Uani 1 1 d . . . . .
C11 C 0.4358(5) 0.2519(4) 0.38040(9) 0.0133(9) Uani 1 1 d . . . . .
C12 C 0.3430(5) 0.1305(4) 0.37140(11) 0.0185(10) Uani 1 1 d . . . . .
H12 H 0.299830 0.072058 0.386381 0.022 Uiso 1 1 calc R U . . .
C13 C 0.3153(5) 0.0972(4) 0.34003(10) 0.0178(9) Uani 1 1 d . . . . .
H13 H 0.254661 0.015648 0.333562 0.021 Uiso 1 1 calc R U . . .
C14 C 0.3794(5) 0.1871(4) 0.31822(10) 0.0171(9) Uani 1 1 d . . . . .
H14 H 0.362752 0.166261 0.296934 0.021 Uiso 1 1 calc R U . . .
C15 C 0.4685(5) 0.3084(4) 0.32850(9) 0.0130(9) Uani 1 1 d . . . . .
H15 H 0.509189 0.368937 0.313814 0.016 Uiso 1 1 calc R U . . .
C16 C 0.4851(6) 0.2065(5) 0.49656(10) 0.0225(11) Uani 1 1 d . . . . .
C17 C 0.5937(8) 0.2304(5) 0.52160(12) 0.0399(15) Uani 1 1 d . . . . .
H17 H 0.689497 0.292740 0.520155 0.048 Uiso 1 1 calc R U . . .
C18 C 0.5607(9) 0.1630(6) 0.54844(13) 0.0460(17) Uani 1 1 d . U . . .
H18 H 0.633913 0.178857 0.564953 0.055 Uiso 1 1 calc R U . . .
C19 C 0.4166(8) 0.0709(6) 0.55052(11) 0.0371(15) Uani 1 1 d D U . . .
C20 C 0.3099(7) 0.0422(6) 0.52595(12) 0.0330(13) Uani 1 1 d . . . . .
H20 H 0.215479 -0.021762 0.527266 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3457(6) 0.1103(5) 0.49926(11) 0.0264(11) Uani 1 1 d . . . . .
H21 H 0.273903 0.090997 0.482497 0.032 Uiso 1 1 calc R U . . .
C22 C 0.8927(5) 0.3724(4) 0.37959(10) 0.0163(9) Uani 1 1 d . . . . .
H22 H 0.853634 0.343586 0.398880 0.020 Uiso 1 1 calc R U . . .
C23 C 1.0210(5) 0.3334(4) 0.36740(11) 0.0184(10) Uani 1 1 d . . . . .
H23 H 1.065860 0.278706 0.378241 0.022 Uiso 1 1 calc R U . . .
C24 C 1.0806(5) 0.3779(4) 0.33876(10) 0.0177(9) Uani 1 1 d . . . . .
H24 H 1.165358 0.352385 0.330138 0.021 Uiso 1 1 calc R U . . .
C25 C 1.0135(5) 0.4599(4) 0.32320(10) 0.0156(9) Uani 1 1 d . . . . .
H25 H 1.053153 0.491323 0.304155 0.019 Uiso 1 1 calc R U . . .
C26 C 0.8858(5) 0.4948(4) 0.33642(10) 0.0134(9) Uani 1 1 d . . . . .
C27 C 0.8006(5) 0.5799(4) 0.32214(10) 0.0139(9) Uani 1 1 d . . . . .
C28 C 0.8343(5) 0.6415(4) 0.29432(9) 0.0122(8) Uani 1 1 d . . . . .
H28 H 0.920963 0.633492 0.282708 0.015 Uiso 1 1 calc R U . . .
C29 C 0.7365(5) 0.7164(4) 0.28367(10) 0.0133(9) Uani 1 1 d . . . . .
C30 C 0.6059(5) 0.7228(4) 0.30212(10) 0.0147(9) Uani 1 1 d . . . . .
H30 H 0.536818 0.769192 0.295620 0.018 Uiso 1 1 calc R U . . .
C31 C 0.5801(5) 0.6608(4) 0.32973(10) 0.0144(9) Uani 1 1 d . . . . .
C32 C 0.4508(5) 0.6580(4) 0.35163(10) 0.0125(9) Uani 1 1 d . . . . .
C33 C 0.3352(5) 0.7224(4) 0.34757(11) 0.0179(9) Uani 1 1 d . . . . .
H33 H 0.336904 0.772910 0.330472 0.021 Uiso 1 1 calc R U . . .
C34 C 0.2165(5) 0.7099(5) 0.36965(11) 0.0213(10) Uani 1 1 d . . . . .
H34 H 0.137189 0.751745 0.367433 0.026 Uiso 1 1 calc R U . . .
C35 C 0.2174(5) 0.6344(4) 0.39497(11) 0.0196(10) Uani 1 1 d . . . . .
H35 H 0.138781 0.624827 0.409897 0.024 Uiso 1 1 calc R U . . .
C36 C 0.3373(5) 0.5736(4) 0.39769(10) 0.0173(9) Uani 1 1 d . . . . .
H36 H 0.336960 0.522729 0.414675 0.021 Uiso 1 1 calc R U . . .
C37 C 0.7696(5) 0.7857(4) 0.25446(10) 0.0152(9) Uani 1 1 d . . . . .
C38 C 0.8994(6) 0.7778(5) 0.23587(11) 0.0253(11) Uani 1 1 d . . . . .
H38 H 0.966065 0.729011 0.242157 0.030 Uiso 1 1 calc R U . . .
C39 C 0.9287(6) 0.8418(5) 0.20840(11) 0.0265(11) Uani 1 1 d . . . . .
H39 H 1.014153 0.835573 0.196178 0.032 Uiso 1 1 calc R U . . .
C40 C 0.8307(6) 0.9150(4) 0.19917(10) 0.0187(10) Uani 1 1 d . . . . .
C41 C 0.7047(5) 0.9277(4) 0.21711(10) 0.0176(9) Uani 1 1 d . . . . .
H41 H 0.640930 0.978892 0.210864 0.021 Uiso 1 1 calc R U . . .
C42 C 0.6748(5) 0.8632(4) 0.24444(10) 0.0161(9) Uani 1 1 d . . . . .
H42 H 0.589678 0.871321 0.256538 0.019 Uiso 1 1 calc R U . . .
Br3 Br 0.86140(6) -0.00904(5) 0.34538(2) 0.02731(12) Uani 1 1 d . . . . .
Br4 Br 0.9347(8) 0.9296(6) -0.08968(10) 0.0375(10) Uani 0.69(5) 1 d D . P B 1
Br4A Br 0.966(5) 0.953(3) -0.0881(4) 0.061(4) Uani 0.31(5) 1 d D . P B 2
Fe2 Fe 0.98834(7) 0.50651(6) 0.13204(2) 0.01388(14) Uani 1 1 d . . . . .
N7 N 0.8040(4) 0.5589(4) 0.14947(8) 0.0154(8) Uani 1 1 d . . . . .
N8 N 0.9726(4) 0.4268(3) 0.17051(8) 0.0142(8) Uani 1 1 d . . . . .
N9 N 1.1704(4) 0.4326(4) 0.12829(8) 0.0158(8) Uani 1 1 d . . . . .
N10 N 0.8477(4) 0.3612(4) 0.10754(9) 0.0192(8) Uani 1 1 d . . . . .
N11 N 0.9956(4) 0.5820(4) 0.09331(8) 0.0170(8) Uani 1 1 d . . . . .
N12 N 1.1360(4) 0.6744(4) 0.14324(8) 0.0149(8) Uani 1 1 d . . . . .
C43 C 0.7241(5) 0.6350(4) 0.13685(10) 0.0171(9) Uani 1 1 d . . . . .
H43 H 0.754473 0.667949 0.117453 0.020 Uiso 1 1 calc R U . . .
C44 C 0.5984(6) 0.6664(5) 0.15158(11) 0.0200(10) Uani 1 1 d . . . . .
H44 H 0.545228 0.719080 0.142083 0.024 Uiso 1 1 calc R U . . .
C45 C 0.5519(5) 0.6190(5) 0.18051(11) 0.0198(10) Uani 1 1 d . . . . .
H45 H 0.468206 0.640034 0.190812 0.024 Uiso 1 1 calc R U . . .
C46 C 0.6321(5) 0.5398(5) 0.19383(10) 0.0182(10) Uani 1 1 d . . . . .
H46 H 0.602826 0.506187 0.213213 0.022 Uiso 1 1 calc R U . . .
C47 C 0.7568(5) 0.5111(4) 0.17788(10) 0.0144(9) Uani 1 1 d . . . . .
C48 C 0.8536(5) 0.4308(4) 0.19003(10) 0.0156(9) Uani 1 1 d . . . . .
C49 C 0.8307(5) 0.3629(4) 0.21703(10) 0.0169(9) Uani 1 1 d . . . . .
H49 H 0.746405 0.365456 0.229961 0.020 Uiso 1 1 calc R U . . .
C50 C 0.9342(5) 0.2907(4) 0.22476(10) 0.0146(9) Uani 1 1 d . . . . .
C51 C 1.0596(5) 0.2901(4) 0.20446(10) 0.0147(9) Uani 1 1 d . . . . .
H51 H 1.132714 0.244760 0.209214 0.018 Uiso 1 1 calc R U . . .
C52 C 1.0741(5) 0.3570(4) 0.17749(10) 0.0150(9) Uani 1 1 d . . . . .
C53 C 1.1938(5) 0.3649(4) 0.15307(11) 0.0166(9) Uani 1 1 d . . . . .
C54 C 1.3191(6) 0.3086(5) 0.15476(11) 0.0217(10) Uani 1 1 d . . . . .
H54 H 1.330936 0.260059 0.171582 0.026 Uiso 1 1 calc R U . . .
C55 C 1.4263(6) 0.3275(5) 0.13034(12) 0.0268(11) Uani 1 1 d . . . . .
H55 H 1.512510 0.292345 0.130758 0.032 Uiso 1 1 calc R U . . .
C56 C 1.4042(6) 0.3983(5) 0.10557(13) 0.0297(12) Uani 1 1 d . . . . .
H56 H 1.475946 0.412028 0.089312 0.036 Uiso 1 1 calc R U . . .
C57 C 1.2752(6) 0.4489(5) 0.10497(11) 0.0227(10) Uani 1 1 d . . . . .
H57 H 1.260278 0.495527 0.087996 0.027 Uiso 1 1 calc R U . . .
C58 C 0.9138(5) 0.2160(4) 0.25357(10) 0.0160(9) Uani 1 1 d . . . . .
C59 C 1.0141(5) 0.1388(5) 0.26026(10) 0.0182(9) Uani 1 1 d . . . . .
H59 H 1.094712 0.134701 0.246493 0.022 Uiso 1 1 calc R U . . .
C60 C 0.9967(5) 0.0687(5) 0.28676(10) 0.0187(10) Uani 1 1 d . . . . .
H60 H 1.063115 0.016508 0.290698 0.022 Uiso 1 1 calc R U . . .
C61 C 0.8791(6) 0.0774(4) 0.30725(10) 0.0196(10) Uani 1 1 d . . . . .
C62 C 0.7748(6) 0.1493(5) 0.30140(11) 0.0217(10) Uani 1 1 d . . . . .
H62 H 0.694085 0.151626 0.315291 0.026 Uiso 1 1 calc R U . . .
C63 C 0.7914(6) 0.2183(5) 0.27450(10) 0.0205(10) Uani 1 1 d . . . . .
H63 H 0.720860 0.266673 0.270283 0.025 Uiso 1 1 calc R U . . .
C64 C 0.7815(5) 0.2424(5) 0.11669(13) 0.0241(11) Uani 1 1 d . . . . .
H64 H 0.805733 0.221350 0.136617 0.029 Uiso 1 1 calc R U . . .
C65 C 0.6790(6) 0.1501(5) 0.09787(14) 0.0326(13) Uani 1 1 d . . . . .
H65 H 0.635767 0.068447 0.105033 0.039 Uiso 1 1 calc R U . . .
C66 C 0.6409(6) 0.1799(6) 0.06823(14) 0.0369(14) Uani 1 1 d . . . . .
H66 H 0.569524 0.119511 0.055437 0.044 Uiso 1 1 calc R U . . .
C67 C 0.7107(6) 0.3009(5) 0.05792(13) 0.0318(13) Uani 1 1 d . . . . .
H67 H 0.687468 0.322616 0.037998 0.038 Uiso 1 1 calc R U . . .
C68 C 0.8155(6) 0.3892(5) 0.07747(11) 0.0209(10) Uani 1 1 d . . . . .
C69 C 0.9040(6) 0.5179(5) 0.06933(10) 0.0212(10) Uani 1 1 d . . . . .
C70 C 0.8991(6) 0.5749(5) 0.04109(11) 0.0279(12) Uani 1 1 d . . . . .
H70 H 0.834118 0.530098 0.024796 0.033 Uiso 1 1 calc R U . . .
C71 C 0.9922(7) 0.7001(5) 0.03711(11) 0.0277(12) Uani 1 1 d . . . . .
C72 C 1.0911(6) 0.7622(5) 0.06207(11) 0.0238(11) Uani 1 1 d . . . . .
H72 H 1.157908 0.843925 0.059907 0.029 Uiso 1 1 calc R U . . .
C73 C 1.0893(5) 0.7019(4) 0.08993(10) 0.0175(9) Uani 1 1 d . . . . .
C74 C 1.1749(5) 0.7547(4) 0.11925(10) 0.0152(9) Uani 1 1 d . . . . .
C75 C 1.2837(6) 0.8742(5) 0.12336(11) 0.0210(10) Uani 1 1 d . . . . .
H75 H 1.311245 0.926784 0.106538 0.025 Uiso 1 1 calc R U . . .
C76 C 1.3505(6) 0.9142(5) 0.15264(12) 0.0225(10) Uani 1 1 d . . . . .
H76 H 1.421203 0.994814 0.155935 0.027 Uiso 1 1 calc R U . . .
C77 C 1.3103(6) 0.8323(5) 0.17696(11) 0.0201(10) Uani 1 1 d . . . . .
H77 H 1.353677 0.857015 0.196875 0.024 Uiso 1 1 calc R U . . .
C78 C 1.2049(5) 0.7133(4) 0.17133(10) 0.0169(9) Uani 1 1 d . . . . .
H78 H 1.180639 0.657851 0.187674 0.020 Uiso 1 1 calc R U . . .
C79 C 0.9804(7) 0.7642(6) 0.00760(11) 0.0321(13) Uani 1 1 d . . . . .
C80 C 1.1043(7) 0.8628(6) -0.00259(11) 0.0323(13) Uani 1 1 d . . . . .
H80 H 1.196165 0.892155 0.009624 0.039 Uiso 1 1 calc R U . . .
C81 C 1.0917(8) 0.9179(6) -0.03099(12) 0.0354(14) Uani 1 1 d . . . . .
H81 H 1.173779 0.984525 -0.037751 0.043 Uiso 1 1 calc R U . . .
C82 C 0.9559(8) 0.8722(6) -0.04876(12) 0.0386(15) Uani 1 1 d D . . . .
C83 C 0.8278(9) 0.7799(7) -0.03867(13) 0.0453(16) Uani 1 1 d . . . . .
H83 H 0.734918 0.753425 -0.050658 0.054 Uiso 1 1 calc R U . . .
C84 C 0.8408(8) 0.7277(7) -0.01035(13) 0.0444(16) Uani 1 1 d . . . . .
H84 H 0.754310 0.666521 -0.002994 0.053 Uiso 1 1 calc R U . . .
Br5 Br 0.40596(6) 0.13193(5) 0.22555(2) 0.02218(11) Uani 1 1 d . . . . .
Br6 Br 0.23079(6) -0.39495(4) 0.25161(2) 0.01935(11) Uani 1 1 d . . . . .
Br7 Br 0.04737(13) 0.19916(11) 0.44632(2) 0.0247(4) Uani 0.470(3) 1 d . . P A 1
Br8 Br 0.07942(13) 0.43207(11) 0.46302(2) 0.0212(4) Uani 0.470(3) 1 d . . P A 1
Br7A Br 0.0709(16) 0.1498(14) 0.4366(4) 0.536(9) Uani 0.530(3) 1 d . . P A 2
Br8A Br 0.101(2) 0.4920(18) 0.4678(3) 0.629(12) Uani 0.530(3) 1 d . . P A 2
O1 O 0.3092(5) -0.0975(4) 0.28111(8) 0.0308(8) Uani 1 1 d G . . C 4
H1A H 0.272734 -0.172450 0.272804 0.046 Uiso 1 1 d G U . C 4
H1B H 0.325912 -0.043317 0.266929 0.046 Uiso 1 1 d G U . C 4


_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
Br1 C19 1.855(5) . ?
Br1A C19 1.978(6) . ?
Br2 C40 1.901(4) . ?
Fe1 N1 1.980(4) . ?
Fe1 N2 1.873(4) . ?
Fe1 N3 1.968(4) . ?
Fe1 N4 1.980(4) . ?
Fe1 N5 1.881(4) . ?
Fe1 N6 1.978(4) . ?
N1 C1 1.343(6) . ?
N1 C5 1.367(6) . ?
N2 C6 1.358(6) . ?
N2 C10 1.352(6) . ?
N3 C11 1.365(6) . ?
N3 C15 1.348(5) . ?
N4 C22 1.341(6) . ?
N4 C26 1.374(6) . ?
N5 C27 1.354(5) . ?
N5 C31 1.347(6) . ?
N6 C32 1.372(6) . ?
N6 C36 1.347(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(6) . ?
C5 C6 1.464(6) . ?
C6 C7 1.385(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.400(7) . ?
C8 C9 1.404(6) . ?
C8 C16 1.470(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(6) . ?
C10 C11 1.473(6) . ?
C11 C12 1.385(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.397(7) . ?
C16 C21 1.387(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(10) . ?
C19 C20 1.371(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.396(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(6) . ?
C26 C27 1.477(6) . ?
C27 C28 1.384(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.410(6) . ?
C29 C30 1.408(6) . ?
C29 C37 1.477(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.375(6) . ?
C31 C32 1.467(6) . ?
C32 C33 1.386(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.392(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.409(6) . ?
C37 C42 1.404(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.381(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.378(7) . ?
C40 C41 1.379(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.379(6) . ?
C42 H42 0.9300 . ?
Br3 C61 1.903(4) . ?
Br4 C82 1.908(7) . ?
Br4A C82 1.924(12) . ?
Fe2 N7 1.984(4) . ?
Fe2 N8 1.880(4) . ?
Fe2 N9 1.966(4) . ?
Fe2 N10 1.975(4) . ?
Fe2 N11 1.874(4) . ?
Fe2 N12 1.967(4) . ?
N7 C43 1.341(6) . ?
N7 C47 1.365(6) . ?
N8 C48 1.346(5) . ?
N8 C52 1.349(6) . ?
N9 C53 1.359(6) . ?
N9 C57 1.344(6) . ?
N10 C64 1.339(6) . ?
N10 C68 1.379(6) . ?
N11 C69 1.345(6) . ?
N11 C73 1.352(6) . ?
N12 C74 1.360(6) . ?
N12 C78 1.341(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.381(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.383(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.381(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.387(6) . ?
C47 C48 1.471(6) . ?
C48 C49 1.384(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.390(6) . ?
C50 C51 1.404(6) . ?
C50 C58 1.489(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.378(6) . ?
C52 C53 1.472(6) . ?
C53 C54 1.391(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.394(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.377(8) . ?
C56 H56 0.9300 . ?
C56 C57 1.378(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.398(6) . ?
C58 C63 1.404(6) . ?
C59 H59 0.9300 . ?
C59 C60 1.379(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.375(7) . ?
C61 C62 1.375(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.387(7) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C64 C65 1.378(7) . ?
C65 H65 0.9300 . ?
C65 C66 1.383(9) . ?
C66 H66 0.9300 . ?
C66 C67 1.382(8) . ?
C67 H67 0.9300 . ?
C67 C68 1.382(7) . ?
C68 C69 1.460(7) . ?
C69 C70 1.386(7) . ?
C70 H70 0.9300 . ?
C70 C71 1.401(8) . ?
C71 C72 1.400(7) . ?
C71 C79 1.483(7) . ?
C72 H72 0.9300 . ?
C72 C73 1.383(6) . ?
C73 C74 1.470(6) . ?
C74 C75 1.391(7) . ?
C75 H75 0.9300 . ?
C75 C76 1.382(7) . ?
C76 H76 0.9300 . ?
C76 C77 1.383(7) . ?
C77 H77 0.9300 . ?
C77 C78 1.381(7) . ?
C78 H78 0.9300 . ?
C79 C80 1.391(8) . ?
C79 C84 1.394(8) . ?
C80 H80 0.9300 . ?
C80 C81 1.393(7) . ?
C81 H81 0.9300 . ?
C81 C82 1.370(9) . ?
C82 C83 1.374(9) . ?
C83 H83 0.9300 . ?
C83 C84 1.376(8) . ?
C84 H84 0.9300 . ?
Br7 Br8 2.5307(16) . ?
O1 H1A 0.8497 . ?
O1 H1B 0.8487 . ?

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
N1 Fe1 N4 91.00(15) . . ?
N2 Fe1 N1 80.47(16) . . ?
N2 Fe1 N3 81.20(15) . . ?
N2 Fe1 N4 99.55(15) . . ?
N2 Fe1 N5 178.96(16) . . ?
N2 Fe1 N6 98.61(15) . . ?
N3 Fe1 N1 161.51(15) . . ?
N3 Fe1 N4 89.72(15) . . ?
N3 Fe1 N6 91.65(15) . . ?
N5 Fe1 N1 100.43(16) . . ?
N5 Fe1 N3 97.93(15) . . ?
N5 Fe1 N4 81.00(15) . . ?
N5 Fe1 N6 80.83(15) . . ?
N6 Fe1 N1 93.40(15) . . ?
N6 Fe1 N4 161.78(15) . . ?
C1 N1 Fe1 126.8(3) . . ?
C1 N1 C5 118.3(4) . . ?
C5 N1 Fe1 114.8(3) . . ?
C6 N2 Fe1 120.5(3) . . ?
C10 N2 Fe1 119.3(3) . . ?
C10 N2 C6 120.2(4) . . ?
C11 N3 Fe1 115.0(3) . . ?
C15 N3 Fe1 126.7(3) . . ?
C15 N3 C11 118.3(4) . . ?
C22 N4 Fe1 127.2(3) . . ?
C22 N4 C26 118.2(4) . . ?
C26 N4 Fe1 114.6(3) . . ?
C27 N5 Fe1 120.0(3) . . ?
C31 N5 Fe1 120.0(3) . . ?
C31 N5 C27 119.9(4) . . ?
C32 N6 Fe1 114.3(3) . . ?
C36 N6 Fe1 128.2(3) . . ?
C36 N6 C32 117.5(4) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(5) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(5) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.4(4) . . ?
N1 C5 C6 113.5(4) . . ?
C4 C5 C6 125.1(4) . . ?
N2 C6 C5 110.8(4) . . ?
N2 C6 C7 120.9(4) . . ?
C7 C6 C5 128.3(4) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 118.2(4) . . ?
C7 C8 C16 122.0(4) . . ?
C9 C8 C16 119.8(4) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 121.2(4) . . ?
N2 C10 C11 111.7(4) . . ?
C9 C10 C11 127.0(4) . . ?
N3 C11 C10 112.7(4) . . ?
N3 C11 C12 122.0(4) . . ?
C12 C11 C10 125.2(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(4) . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 122.0(4) . . ?
N3 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C17 C16 C8 120.7(5) . . ?
C21 C16 C8 121.5(4) . . ?
C21 C16 C17 117.8(5) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(6) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.2(5) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 Br1 108.6(4) . . ?
C18 C19 Br1A 126.0(4) . . ?
C20 C19 Br1 129.9(5) . . ?
C20 C19 Br1A 112.6(5) . . ?
C20 C19 C18 121.3(5) . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.5(6) . . ?
C21 C20 H20 120.7 . . ?
C16 C21 H21 118.9 . . ?
C20 C21 C16 122.2(5) . . ?
C20 C21 H21 118.9 . . ?
N4 C22 H22 118.9 . . ?
N4 C22 C23 122.3(4) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.8(4) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.8(4) . . ?
C26 C25 H25 120.6 . . ?
N4 C26 C25 122.1(4) . . ?
N4 C26 C27 113.1(4) . . ?
C25 C26 C27 124.7(4) . . ?
N5 C27 C26 111.3(4) . . ?
N5 C27 C28 121.3(4) . . ?
C28 C27 C26 127.4(4) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C37 121.6(4) . . ?
C30 C29 C28 117.2(4) . . ?
C30 C29 C37 121.1(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
N5 C31 C30 121.6(4) . . ?
N5 C31 C32 111.3(4) . . ?
C30 C31 C32 127.1(4) . . ?
N6 C32 C31 113.5(4) . . ?
N6 C32 C33 122.6(4) . . ?
C33 C32 C31 123.9(4) . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.5(4) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.5(4) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 118.9(4) . . ?
C36 C35 H35 120.5 . . ?
N6 C36 C35 123.0(4) . . ?
N6 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C38 C37 C29 121.0(4) . . ?
C42 C37 C29 121.4(4) . . ?
C42 C37 C38 117.6(4) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.7(5) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.7(5) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 Br2 118.2(4) . . ?
C39 C40 C41 121.3(4) . . ?
C41 C40 Br2 120.4(3) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 119.0(4) . . ?
C42 C41 H41 120.5 . . ?
C37 C42 H42 119.2 . . ?
C41 C42 C37 121.6(4) . . ?
C41 C42 H42 119.2 . . ?
N8 Fe2 N7 80.48(15) . . ?
N8 Fe2 N9 81.04(15) . . ?
N8 Fe2 N10 97.07(16) . . ?
N8 Fe2 N12 101.18(16) . . ?
N9 Fe2 N7 161.43(15) . . ?
N9 Fe2 N10 92.50(15) . . ?
N9 Fe2 N12 89.11(15) . . ?
N10 Fe2 N7 91.53(15) . . ?
N11 Fe2 N7 98.32(16) . . ?
N11 Fe2 N8 177.66(17) . . ?
N11 Fe2 N9 100.22(16) . . ?
N11 Fe2 N10 80.94(17) . . ?
N11 Fe2 N12 80.84(16) . . ?
N12 Fe2 N7 92.72(15) . . ?
N12 Fe2 N10 161.70(16) . . ?
C43 N7 Fe2 127.8(3) . . ?
C43 N7 C47 117.8(4) . . ?
C47 N7 Fe2 114.4(3) . . ?
C48 N8 Fe2 120.5(3) . . ?
C48 N8 C52 119.7(4) . . ?
C52 N8 Fe2 119.6(3) . . ?
C53 N9 Fe2 114.7(3) . . ?
C57 N9 Fe2 126.5(3) . . ?
C57 N9 C53 118.7(4) . . ?
C64 N10 Fe2 128.0(4) . . ?
C64 N10 C68 117.8(4) . . ?
C68 N10 Fe2 114.2(3) . . ?
C69 N11 Fe2 119.7(3) . . ?
C69 N11 C73 120.5(4) . . ?
C73 N11 Fe2 119.8(3) . . ?
C74 N12 Fe2 115.1(3) . . ?
C78 N12 Fe2 126.5(3) . . ?
C78 N12 C74 118.4(4) . . ?
N7 C43 H43 118.8 . . ?
N7 C43 C44 122.5(4) . . ?
C44 C43 H43 118.8 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.7(4) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 120.6 . . ?
C46 C45 C44 118.8(4) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 120.5 . . ?
C45 C46 C47 119.0(4) . . ?
C47 C46 H46 120.5 . . ?
N7 C47 C46 122.3(4) . . ?
N7 C47 C48 113.7(4) . . ?
C46 C47 C48 124.0(4) . . ?
N8 C48 C47 110.8(4) . . ?
N8 C48 C49 121.5(4) . . ?
C49 C48 C47 127.7(4) . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.8(4) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 C51 117.8(4) . . ?
C49 C50 C58 121.5(4) . . ?
C51 C50 C58 120.6(4) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.8(4) . . ?
C52 C51 H51 120.1 . . ?
N8 C52 C51 121.3(4) . . ?
N8 C52 C53 110.9(4) . . ?
C51 C52 C53 127.8(4) . . ?
N9 C53 C52 113.6(4) . . ?
N9 C53 C54 122.5(4) . . ?
C54 C53 C52 123.9(4) . . ?
C53 C54 H54 121.2 . . ?
C53 C54 C55 117.6(5) . . ?
C55 C54 H54 121.2 . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.8(5) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.8(5) . . ?
C57 C56 H56 120.1 . . ?
N9 C57 C56 121.7(5) . . ?
N9 C57 H57 119.2 . . ?
C56 C57 H57 119.2 . . ?
C59 C58 C50 120.9(4) . . ?
C59 C58 C63 117.8(4) . . ?
C63 C58 C50 121.2(4) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 C58 121.7(4) . . ?
C60 C59 H59 119.2 . . ?
C59 C60 H60 120.7 . . ?
C61 C60 C59 118.6(4) . . ?
C61 C60 H60 120.7 . . ?
C60 C61 Br3 119.5(4) . . ?
C60 C61 C62 122.0(4) . . ?
C62 C61 Br3 118.5(4) . . ?
C61 C62 H62 120.4 . . ?
C61 C62 C63 119.1(4) . . ?
C63 C62 H62 120.4 . . ?
C58 C63 H63 119.7 . . ?
C62 C63 C58 120.6(4) . . ?
C62 C63 H63 119.7 . . ?
N10 C64 H64 118.6 . . ?
N10 C64 C65 122.8(5) . . ?
C65 C64 H64 118.6 . . ?
C64 C65 H65 120.3 . . ?
C64 C65 C66 119.4(5) . . ?
C66 C65 H65 120.3 . . ?
C65 C66 H66 120.5 . . ?
C67 C66 C65 118.9(5) . . ?
C67 C66 H66 120.5 . . ?
C66 C67 H67 120.3 . . ?
C68 C67 C66 119.4(5) . . ?
C68 C67 H67 120.3 . . ?
N10 C68 C67 121.5(5) . . ?
N10 C68 C69 112.8(4) . . ?
C67 C68 C69 125.6(5) . . ?
N11 C69 C68 112.0(4) . . ?
N11 C69 C70 120.8(5) . . ?
C70 C69 C68 127.2(4) . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.0(5) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C79 120.1(5) . . ?
C72 C71 C70 117.8(5) . . ?
C72 C71 C79 122.0(5) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 C71 119.9(5) . . ?
C73 C72 H72 120.1 . . ?
N11 C73 C72 121.0(4) . . ?
N11 C73 C74 111.2(4) . . ?
C72 C73 C74 127.7(4) . . ?
N12 C74 C73 113.0(4) . . ?
N12 C74 C75 121.5(4) . . ?
C75 C74 C73 125.5(4) . . ?
C74 C75 H75 120.3 . . ?
C76 C75 C74 119.5(4) . . ?
C76 C75 H75 120.3 . . ?
C75 C76 H76 120.6 . . ?
C75 C76 C77 118.8(4) . . ?
C77 C76 H76 120.6 . . ?
C76 C77 H77 120.4 . . ?
C78 C77 C76 119.2(4) . . ?
C78 C77 H77 120.4 . . ?
N12 C78 C77 122.7(4) . . ?
N12 C78 H78 118.7 . . ?
C77 C78 H78 118.7 . . ?
C80 C79 C71 121.9(5) . . ?
C80 C79 C84 118.3(5) . . ?
C84 C79 C71 119.8(5) . . ?
C79 C80 H80 119.8 . . ?
C79 C80 C81 120.4(6) . . ?
C81 C80 H80 119.8 . . ?
C80 C81 H81 120.6 . . ?
C82 C81 C80 118.8(6) . . ?
C82 C81 H81 120.6 . . ?
C81 C82 Br4 122.0(5) . . ?
C81 C82 Br4A 112.6(14) . . ?
C81 C82 C83 122.4(5) . . ?
C83 C82 Br4 115.6(5) . . ?
C83 C82 Br4A 125.0(14) . . ?
C82 C83 H83 120.9 . . ?
C82 C83 C84 118.2(6) . . ?
C84 C83 H83 120.9 . . ?
C79 C84 H84 119.2 . . ?
C83 C84 C79 121.7(6) . . ?
C83 C84 H84 119.2 . . ?
H1A O1 H1B 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C19 C20 C21 172.3(4) . . . . ?
Br1A C19 C20 C21 174.0(4) . . . . ?
Br2 C40 C41 C42 176.5(3) . . . . ?
Fe1 N1 C1 C2 -176.4(4) . . . . ?
Fe1 N1 C5 C4 176.7(3) . . . . ?
Fe1 N1 C5 C6 -1.9(5) . . . . ?
Fe1 N2 C6 C5 -0.2(5) . . . . ?
Fe1 N2 C6 C7 -178.6(3) . . . . ?
Fe1 N2 C10 C9 180.0(3) . . . . ?
Fe1 N2 C10 C11 2.6(5) . . . . ?
Fe1 N3 C11 C10 -1.3(5) . . . . ?
Fe1 N3 C11 C12 -177.5(3) . . . . ?
Fe1 N3 C15 C14 175.6(3) . . . . ?
Fe1 N4 C22 C23 175.5(3) . . . . ?
Fe1 N4 C26 C25 -176.2(3) . . . . ?
Fe1 N4 C26 C27 2.7(5) . . . . ?
Fe1 N5 C27 C26 0.0(5) . . . . ?
Fe1 N5 C27 C28 179.1(3) . . . . ?
Fe1 N5 C31 C30 -178.2(3) . . . . ?
Fe1 N5 C31 C32 1.2(5) . . . . ?
Fe1 N6 C32 C31 0.6(4) . . . . ?
Fe1 N6 C32 C33 -179.5(3) . . . . ?
Fe1 N6 C36 C35 -179.8(3) . . . . ?
N1 Fe1 N2 C6 -0.6(3) . . . . ?
N1 Fe1 N2 C10 179.8(3) . . . . ?
N1 Fe1 N5 C27 90.5(3) . . . . ?
N1 Fe1 N5 C31 -92.6(3) . . . . ?
N1 C1 C2 C3 -0.3(8) . . . . ?
N1 C5 C6 N2 1.4(5) . . . . ?
N1 C5 C6 C7 179.5(5) . . . . ?
N2 C6 C7 C8 -0.8(7) . . . . ?
N2 C10 C11 N3 -0.7(5) . . . . ?
N2 C10 C11 C12 175.4(4) . . . . ?
N3 Fe1 N2 C6 177.0(4) . . . . ?
N3 Fe1 N2 C10 -2.6(3) . . . . ?
N3 Fe1 N5 C27 -87.3(3) . . . . ?
N3 Fe1 N5 C31 89.6(3) . . . . ?
N3 C11 C12 C13 1.7(7) . . . . ?
N4 Fe1 N2 C6 88.8(3) . . . . ?
N4 Fe1 N2 C10 -90.8(3) . . . . ?
N4 Fe1 N5 C27 1.1(3) . . . . ?
N4 Fe1 N5 C31 178.1(3) . . . . ?
N4 C22 C23 C24 0.8(7) . . . . ?
N4 C26 C27 N5 -1.8(5) . . . . ?
N4 C26 C27 C28 179.2(4) . . . . ?
N5 C27 C28 C29 -1.0(6) . . . . ?
N5 C31 C32 N6 -1.1(5) . . . . ?
N5 C31 C32 C33 179.0(4) . . . . ?
N6 Fe1 N2 C6 -92.6(3) . . . . ?
N6 Fe1 N2 C10 87.7(3) . . . . ?
N6 Fe1 N5 C27 -177.7(3) . . . . ?
N6 Fe1 N5 C31 -0.8(3) . . . . ?
N6 C32 C33 C34 -1.4(7) . . . . ?
C1 N1 C5 C4 -0.8(6) . . . . ?
C1 N1 C5 C6 -179.4(4) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 N1 0.3(7) . . . . ?
C3 C4 C5 C6 178.8(5) . . . . ?
C4 C5 C6 N2 -177.2(4) . . . . ?
C4 C5 C6 C7 1.0(8) . . . . ?
C5 N1 C1 C2 0.8(7) . . . . ?
C5 C6 C7 C8 -178.8(5) . . . . ?
C6 N2 C10 C9 0.4(6) . . . . ?
C6 N2 C10 C11 -177.1(4) . . . . ?
C6 C7 C8 C9 -0.9(7) . . . . ?
C6 C7 C8 C16 178.5(5) . . . . ?
C7 C8 C9 C10 2.3(7) . . . . ?
C7 C8 C16 C17 -25.5(7) . . . . ?
C7 C8 C16 C21 154.6(5) . . . . ?
C8 C9 C10 N2 -2.1(7) . . . . ?
C8 C9 C10 C11 175.0(4) . . . . ?
C8 C16 C17 C18 178.2(5) . . . . ?
C8 C16 C21 C20 -177.8(5) . . . . ?
C9 C8 C16 C17 153.9(5) . . . . ?
C9 C8 C16 C21 -26.0(7) . . . . ?
C9 C10 C11 N3 -177.9(4) . . . . ?
C9 C10 C11 C12 -1.9(7) . . . . ?
C10 N2 C6 C5 179.4(4) . . . . ?
C10 N2 C6 C7 1.1(7) . . . . ?
C10 C11 C12 C13 -174.1(4) . . . . ?
C11 N3 C15 C14 -0.7(6) . . . . ?
C11 C12 C13 C14 -1.0(7) . . . . ?
C12 C13 C14 C15 -0.5(7) . . . . ?
C13 C14 C15 N3 1.4(7) . . . . ?
C15 N3 C11 C10 175.4(4) . . . . ?
C15 N3 C11 C12 -0.8(6) . . . . ?
C16 C8 C9 C10 -177.1(4) . . . . ?
C16 C17 C18 C19 -0.6(9) . . . . ?
C17 C16 C21 C20 2.3(8) . . . . ?
C17 C18 C19 Br1 -172.9(5) . . . . ?
C17 C18 C19 Br1A -173.1(5) . . . . ?
C17 C18 C19 C20 2.8(9) . . . . ?
C18 C19 C20 C21 -2.4(8) . . . . ?
C19 C20 C21 C16 -0.2(8) . . . . ?
C21 C16 C17 C18 -1.9(8) . . . . ?
C22 N4 C26 C25 1.6(6) . . . . ?
C22 N4 C26 C27 -179.6(4) . . . . ?
C22 C23 C24 C25 0.6(7) . . . . ?
C23 C24 C25 C26 -0.9(7) . . . . ?
C24 C25 C26 N4 -0.2(7) . . . . ?
C24 C25 C26 C27 -178.9(4) . . . . ?
C25 C26 C27 N5 177.0(4) . . . . ?
C25 C26 C27 C28 -2.0(7) . . . . ?
C26 N4 C22 C23 -1.9(6) . . . . ?
C26 C27 C28 C29 177.9(4) . . . . ?
C27 N5 C31 C30 -1.2(6) . . . . ?
C27 N5 C31 C32 178.2(4) . . . . ?
C27 C28 C29 C30 -0.9(6) . . . . ?
C27 C28 C29 C37 178.8(4) . . . . ?
C28 C29 C30 C31 1.8(6) . . . . ?
C28 C29 C37 C38 1.0(7) . . . . ?
C28 C29 C37 C42 -178.0(4) . . . . ?
C29 C30 C31 N5 -0.8(7) . . . . ?
C29 C30 C31 C32 179.9(4) . . . . ?
C29 C37 C38 C39 179.3(5) . . . . ?
C29 C37 C42 C41 -179.7(4) . . . . ?
C30 C29 C37 C38 -179.3(4) . . . . ?
C30 C29 C37 C42 1.7(6) . . . . ?
C30 C31 C32 N6 178.3(4) . . . . ?
C30 C31 C32 C33 -1.6(7) . . . . ?
C31 N5 C27 C26 -177.0(4) . . . . ?
C31 N5 C27 C28 2.1(6) . . . . ?
C31 C32 C33 C34 178.6(4) . . . . ?
C32 N6 C36 C35 -1.3(6) . . . . ?
C32 C33 C34 C35 0.3(7) . . . . ?
C33 C34 C35 C36 0.2(7) . . . . ?
C34 C35 C36 N6 0.3(7) . . . . ?
C36 N6 C32 C31 -178.1(4) . . . . ?
C36 N6 C32 C33 1.8(6) . . . . ?
C37 C29 C30 C31 -177.9(4) . . . . ?
C37 C38 C39 C40 0.5(8) . . . . ?
C38 C37 C42 C41 1.3(7) . . . . ?
C38 C39 C40 Br2 -176.9(4) . . . . ?
C38 C39 C40 C41 1.1(8) . . . . ?
C39 C40 C41 C42 -1.5(7) . . . . ?
C40 C41 C42 C37 0.3(7) . . . . ?
C42 C37 C38 C39 -1.6(7) . . . . ?
Br3 C61 C62 C63 176.6(4) . . . . ?
Br4 C82 C83 C84 175.1(5) . . . . ?
Br4A C82 C83 C84 177.8(8) . . . . ?
Fe2 N7 C43 C44 -178.9(3) . . . . ?
Fe2 N7 C47 C46 178.7(3) . . . . ?
Fe2 N7 C47 C48 0.5(5) . . . . ?
Fe2 N8 C48 C47 -4.5(5) . . . . ?
Fe2 N8 C48 C49 173.8(3) . . . . ?
Fe2 N8 C52 C51 -175.6(3) . . . . ?
Fe2 N8 C52 C53 4.6(5) . . . . ?
Fe2 N9 C53 C52 1.8(5) . . . . ?
Fe2 N9 C53 C54 -178.4(4) . . . . ?
Fe2 N9 C57 C56 176.3(4) . . . . ?
Fe2 N10 C64 C65 177.0(4) . . . . ?
Fe2 N10 C68 C67 -175.7(4) . . . . ?
Fe2 N10 C68 C69 5.1(5) . . . . ?
Fe2 N11 C69 C68 -3.5(5) . . . . ?
Fe2 N11 C69 C70 175.6(4) . . . . ?
Fe2 N11 C73 C72 -176.8(4) . . . . ?
Fe2 N11 C73 C74 0.2(5) . . . . ?
Fe2 N12 C74 C73 3.8(5) . . . . ?
Fe2 N12 C74 C75 -177.0(3) . . . . ?
Fe2 N12 C78 C77 178.5(3) . . . . ?
N7 Fe2 N8 C48 3.9(3) . . . . ?
N7 Fe2 N8 C52 178.8(4) . . . . ?
N7 Fe2 N11 C69 -85.3(4) . . . . ?
N7 Fe2 N11 C73 92.9(4) . . . . ?
N7 C43 C44 C45 0.4(7) . . . . ?
N7 C47 C48 N8 2.4(5) . . . . ?
N7 C47 C48 C49 -175.8(4) . . . . ?
N8 C48 C49 C50 1.4(7) . . . . ?
N8 C52 C53 N9 -4.0(5) . . . . ?
N8 C52 C53 C54 176.3(4) . . . . ?
N9 Fe2 N8 C48 -177.9(4) . . . . ?
N9 Fe2 N8 C52 -3.0(3) . . . . ?
N9 Fe2 N11 C69 95.9(4) . . . . ?
N9 Fe2 N11 C73 -86.0(4) . . . . ?
N9 C53 C54 C55 2.3(7) . . . . ?
N10 Fe2 N8 C48 -86.5(3) . . . . ?
N10 Fe2 N8 C52 88.5(3) . . . . ?
N10 Fe2 N11 C69 5.0(3) . . . . ?
N10 Fe2 N11 C73 -176.9(4) . . . . ?
N10 C64 C65 C66 -0.3(7) . . . . ?
N10 C68 C69 N11 -1.3(6) . . . . ?
N10 C68 C69 C70 179.7(5) . . . . ?
N11 C69 C70 C71 1.0(7) . . . . ?
N11 C73 C74 N12 -2.6(5) . . . . ?
N11 C73 C74 C75 178.2(4) . . . . ?
N12 Fe2 N8 C48 94.8(3) . . . . ?
N12 Fe2 N8 C52 -90.3(3) . . . . ?
N12 Fe2 N11 C69 -176.7(4) . . . . ?
N12 Fe2 N11 C73 1.4(3) . . . . ?
N12 C74 C75 C76 -1.9(7) . . . . ?
C43 N7 C47 C46 -0.7(6) . . . . ?
C43 N7 C47 C48 -178.9(4) . . . . ?
C43 C44 C45 C46 -0.7(7) . . . . ?
C44 C45 C46 C47 0.4(7) . . . . ?
C45 C46 C47 N7 0.3(7) . . . . ?
C45 C46 C47 C48 178.3(4) . . . . ?
C46 C47 C48 N8 -175.8(4) . . . . ?
C46 C47 C48 C49 6.0(8) . . . . ?
C47 N7 C43 C44 0.3(7) . . . . ?
C47 C48 C49 C50 179.4(4) . . . . ?
C48 N8 C52 C51 -0.6(6) . . . . ?
C48 N8 C52 C53 179.6(4) . . . . ?
C48 C49 C50 C51 0.1(6) . . . . ?
C48 C49 C50 C58 -179.9(4) . . . . ?
C49 C50 C51 C52 -1.7(6) . . . . ?
C49 C50 C58 C59 176.8(4) . . . . ?
C49 C50 C58 C63 -1.7(7) . . . . ?
C50 C51 C52 N8 2.1(7) . . . . ?
C50 C51 C52 C53 -178.1(4) . . . . ?
C50 C58 C59 C60 -179.8(4) . . . . ?
C50 C58 C63 C62 -179.4(4) . . . . ?
C51 C50 C58 C59 -3.1(6) . . . . ?
C51 C50 C58 C63 178.3(4) . . . . ?
C51 C52 C53 N9 176.2(4) . . . . ?
C51 C52 C53 C54 -3.5(7) . . . . ?
C52 N8 C48 C47 -179.5(4) . . . . ?
C52 N8 C48 C49 -1.2(6) . . . . ?
C52 C53 C54 C55 -178.0(4) . . . . ?
C53 N9 C57 C56 0.3(7) . . . . ?
C53 C54 C55 C56 -0.9(7) . . . . ?
C54 C55 C56 C57 -0.7(8) . . . . ?
C55 C56 C57 N9 1.0(8) . . . . ?
C57 N9 C53 C52 178.2(4) . . . . ?
C57 N9 C53 C54 -2.0(7) . . . . ?
C58 C50 C51 C52 178.2(4) . . . . ?
C58 C59 C60 C61 -1.2(7) . . . . ?
C59 C58 C63 C62 2.0(7) . . . . ?
C59 C60 C61 Br3 -175.7(3) . . . . ?
C59 C60 C61 C62 2.9(7) . . . . ?
C60 C61 C62 C63 -2.0(7) . . . . ?
C61 C62 C63 C58 -0.5(7) . . . . ?
C63 C58 C59 C60 -1.2(7) . . . . ?
C64 N10 C68 C67 3.9(7) . . . . ?
C64 N10 C68 C69 -175.4(4) . . . . ?
C64 C65 C66 C67 1.9(8) . . . . ?
C65 C66 C67 C68 -0.5(8) . . . . ?
C66 C67 C68 N10 -2.4(7) . . . . ?
C66 C67 C68 C69 176.8(5) . . . . ?
C67 C68 C69 N11 179.5(5) . . . . ?
C67 C68 C69 C70 0.5(8) . . . . ?
C68 N10 C64 C65 -2.6(7) . . . . ?
C68 C69 C70 C71 179.9(5) . . . . ?
C69 N11 C73 C72 1.3(7) . . . . ?
C69 N11 C73 C74 178.3(4) . . . . ?
C69 C70 C71 C72 1.6(8) . . . . ?
C69 C70 C71 C79 -176.5(5) . . . . ?
C70 C71 C72 C73 -2.8(7) . . . . ?
C70 C71 C79 C80 -155.4(5) . . . . ?
C70 C71 C79 C84 26.1(8) . . . . ?
C71 C72 C73 N11 1.4(7) . . . . ?
C71 C72 C73 C74 -175.1(5) . . . . ?
C71 C79 C80 C81 177.7(5) . . . . ?
C71 C79 C84 C83 -176.5(6) . . . . ?
C72 C71 C79 C80 26.5(8) . . . . ?
C72 C71 C79 C84 -152.0(6) . . . . ?
C72 C73 C74 N12 174.2(4) . . . . ?
C72 C73 C74 C75 -5.0(8) . . . . ?
C73 N11 C69 C68 178.4(4) . . . . ?
C73 N11 C69 C70 -2.5(7) . . . . ?
C73 C74 C75 C76 177.2(4) . . . . ?
C74 N12 C78 C77 1.6(6) . . . . ?
C74 C75 C76 C77 1.8(7) . . . . ?
C75 C76 C77 C78 0.0(7) . . . . ?
C76 C77 C78 N12 -1.7(7) . . . . ?
C78 N12 C74 C73 -179.0(4) . . . . ?
C78 N12 C74 C75 0.2(6) . . . . ?
C79 C71 C72 C73 175.3(5) . . . . ?
C79 C80 C81 C82 -0.7(8) . . . . ?
C80 C79 C84 C83 4.9(9) . . . . ?
C80 C81 C82 Br4 -174.0(4) . . . . ?
C80 C81 C82 Br4A -176.6(7) . . . . ?
C80 C81 C82 C83 4.4(8) . . . . ?
C81 C82 C83 C84 -3.3(9) . . . . ?
C82 C83 C84 C79 -1.4(10) . . . . ?
C84 C79 C80 C81 -3.8(8) . . . . ?

_smtbx_masks_special_details     ?
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 -0.913 0.000 268.4 106.9 '10 H2O'
2 0.434 0.402 0.264 22.3 10.4 '1 H2O'
3 0.566 0.598 0.736 22.3 9.9 '1 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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. 
# 
#######################################################################

data_febr16
_database_code_depnum_ccdc_archive 'CCDC 2288466'
loop_
_audit_author_name
_audit_author_address
'Liu hongming'
;Guangxi University
China
;
_audit_update_record             
;
2023-11-12 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
_audit_creation_date             2023-11-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Br), C42 H28 F2 Fe N6, 2(H2 O)'
_chemical_formula_sum            'C42 H32 Br2 F2 Fe N6 O2'
_chemical_formula_weight         906.40
_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 0.0033 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'
F F 0.0171 0.0103 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.50470(10)
_cell_length_b                   17.8232(2)
_cell_length_c                   20.5854(2)
_cell_angle_alpha                78.7390(10)
_cell_angle_beta                 84.4910(10)
_cell_angle_gamma                74.6680(10)
_cell_volume                     3641.41(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27309
_cell_measurement_theta_min      1.6990
_cell_measurement_theta_max      29.3620
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.690
_exptl_absorpt_coefficient_mu    2.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.42.89a'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.812
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55347
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.447
_diffrn_reflns_theta_min         1.703
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13780
_reflns_number_total             16399
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1023
_refine_ls_number_reflns         16399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+2.2513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0699
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C28(H28), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36),
 C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C49(H49), C51(H51), C54(H54), C55(H55), C56(H56), C57(H57), C59(H59),
 C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C70(H70),
  C72(H72), C75(H75), C76(H76), C77(H77), C78(H78), C80(H80), C81(H81),
 C83(H83), C84(H84)
;
_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 0.89692(2) 0.20227(2) 1.01299(2) 0.01999(5) Uani 1 1 d . . . . .
Br2 Br 1.38537(2) 0.26317(2) 1.04399(2) 0.01923(5) Uani 1 1 d . . . . .
Br3 Br 0.84808(2) 0.26394(2) 0.43172(2) 0.02610(6) Uani 1 1 d . . . . .
Br4 Br 1.33211(2) 0.23838(2) 0.58096(2) 0.02910(6) Uani 1 1 d . . . . .
Fe1 Fe 1.03126(3) 0.46615(2) 0.75180(2) 0.00960(6) Uani 1 1 d . . . . .
F1 F 1.54005(13) 0.49439(7) 0.29980(6) 0.0224(3) Uani 1 1 d . . . . .
F2 F 0.44733(12) 0.46717(7) 1.18183(6) 0.0219(3) Uani 1 1 d . . . . .
N1 N 1.19947(16) 0.39036(9) 0.77737(8) 0.0112(3) Uani 1 1 d . . . . .
N2 N 1.12259(16) 0.47148(9) 0.66872(8) 0.0110(3) Uani 1 1 d . . . . .
N3 N 0.89322(17) 0.54437(9) 0.69822(8) 0.0118(3) Uani 1 1 d . . . . .
N4 N 0.95080(16) 0.37892(9) 0.74735(8) 0.0115(3) Uani 1 1 d . . . . .
N5 N 0.93674(16) 0.46180(9) 0.83435(8) 0.0108(3) Uani 1 1 d . . . . .
N6 N 1.08157(16) 0.55113(9) 0.78469(8) 0.0110(3) Uani 1 1 d . . . . .
C1 C 1.2314(2) 0.35101(11) 0.83884(9) 0.0125(4) Uani 1 1 d . . . . .
H1 H 1.168151 0.359750 0.874557 0.015 Uiso 1 1 calc R U . . .
C2 C 1.3525(2) 0.29851(11) 0.85183(10) 0.0149(4) Uani 1 1 d . . . . .
H2 H 1.372295 0.272201 0.895837 0.018 Uiso 1 1 calc R U . . .
C3 C 1.4451(2) 0.28453(11) 0.79991(10) 0.0164(4) Uani 1 1 d . . . . .
H3 H 1.528880 0.248395 0.807860 0.020 Uiso 1 1 calc R U . . .
C4 C 1.4135(2) 0.32412(11) 0.73629(10) 0.0159(4) Uani 1 1 d . . . . .
H4 H 1.475004 0.315047 0.699931 0.019 Uiso 1 1 calc R U . . .
C5 C 1.2907(2) 0.37730(11) 0.72641(10) 0.0120(4) Uani 1 1 d . . . . .
C6 C 1.2460(2) 0.42535(11) 0.66219(9) 0.0117(4) Uani 1 1 d . . . . .
C7 C 1.3151(2) 0.42769(11) 0.60175(10) 0.0132(4) Uani 1 1 d . . . . .
H7 H 1.401951 0.394807 0.598182 0.016 Uiso 1 1 calc R U . . .
C8 C 1.2571(2) 0.47875(11) 0.54533(10) 0.0130(4) Uani 1 1 d . . . . .
C9 C 1.1288(2) 0.52537(11) 0.55339(10) 0.0133(4) Uani 1 1 d . . . . .
H9 H 1.085991 0.560205 0.516350 0.016 Uiso 1 1 calc R U . . .
C10 C 1.0640(2) 0.52080(11) 0.61550(10) 0.0120(4) Uani 1 1 d . . . . .
C11 C 0.9303(2) 0.56491(11) 0.63321(10) 0.0127(4) Uani 1 1 d . . . . .
C12 C 0.8476(2) 0.62167(12) 0.58941(10) 0.0164(4) Uani 1 1 d . . . . .
H12 H 0.876486 0.635437 0.544534 0.020 Uiso 1 1 calc R U . . .
C13 C 0.7225(2) 0.65799(12) 0.61194(11) 0.0182(4) Uani 1 1 d . . . . .
H13 H 0.664633 0.697860 0.583145 0.022 Uiso 1 1 calc R U . . .
C14 C 0.6832(2) 0.63493(12) 0.67773(11) 0.0172(4) Uani 1 1 d . . . . .
H14 H 0.596660 0.657703 0.693986 0.021 Uiso 1 1 calc R U . . .
C15 C 0.7706(2) 0.57882(11) 0.71916(10) 0.0140(4) Uani 1 1 d . . . . .
H15 H 0.743059 0.564054 0.764097 0.017 Uiso 1 1 calc R U . . .
C16 C 1.3313(2) 0.48304(11) 0.48018(10) 0.0134(4) Uani 1 1 d . . . . .
C17 C 1.4473(2) 0.42566(12) 0.46973(10) 0.0162(4) Uani 1 1 d . . . . .
H17 H 1.477756 0.383066 0.504839 0.019 Uiso 1 1 calc R U . . .
C18 C 1.5192(2) 0.42912(12) 0.40965(10) 0.0167(4) Uani 1 1 d . . . . .
H18 H 1.598915 0.390405 0.403401 0.020 Uiso 1 1 calc R U . . .
C19 C 1.4710(2) 0.49067(12) 0.35927(10) 0.0169(4) Uani 1 1 d . . . . .
C20 C 1.3579(2) 0.54839(12) 0.36660(10) 0.0193(5) Uani 1 1 d . . . . .
H20 H 1.327877 0.590025 0.330727 0.023 Uiso 1 1 calc R U . . .
C21 C 1.2878(2) 0.54504(12) 0.42749(10) 0.0173(4) Uani 1 1 d . . . . .
H21 H 1.209665 0.585086 0.433427 0.021 Uiso 1 1 calc R U . . .
C22 C 0.9667(2) 0.33681(11) 0.69821(10) 0.0136(4) Uani 1 1 d . . . . .
H22 H 1.022284 0.348979 0.660574 0.016 Uiso 1 1 calc R U . . .
C23 C 0.9054(2) 0.27653(12) 0.70030(10) 0.0169(4) Uani 1 1 d . . . . .
H23 H 0.918573 0.247947 0.664763 0.020 Uiso 1 1 calc R U . . .
C24 C 0.8242(2) 0.25854(12) 0.75537(11) 0.0183(4) Uani 1 1 d . . . . .
H24 H 0.781277 0.217255 0.757961 0.022 Uiso 1 1 calc R U . . .
C25 C 0.8062(2) 0.30125(11) 0.80638(10) 0.0156(4) Uani 1 1 d . . . . .
H25 H 0.750861 0.289780 0.844289 0.019 Uiso 1 1 calc R U . . .
C26 C 0.8702(2) 0.36089(11) 0.80128(9) 0.0117(4) Uani 1 1 d . . . . .
C27 C 0.8605(2) 0.41035(10) 0.85185(9) 0.0108(4) Uani 1 1 d . . . . .
C28 C 0.7829(2) 0.40876(11) 0.91005(9) 0.0119(4) Uani 1 1 d . . . . .
H28 H 0.730452 0.371704 0.921409 0.014 Uiso 1 1 calc R U . . .
C29 C 0.7818(2) 0.46199(11) 0.95237(9) 0.0118(4) Uani 1 1 d . . . . .
C30 C 0.8637(2) 0.51432(11) 0.93324(10) 0.0122(4) Uani 1 1 d . . . . .
H30 H 0.866846 0.550807 0.960707 0.015 Uiso 1 1 calc R U . . .
C31 C 0.93954(19) 0.51272(11) 0.87456(9) 0.0106(4) Uani 1 1 d . . . . .
C32 C 1.0279(2) 0.56367(11) 0.84601(9) 0.0112(4) Uani 1 1 d . . . . .
C33 C 1.0559(2) 0.61944(11) 0.87698(10) 0.0134(4) Uani 1 1 d . . . . .
H33 H 1.017591 0.626853 0.919710 0.016 Uiso 1 1 calc R U . . .
C34 C 1.1405(2) 0.66436(11) 0.84481(10) 0.0159(4) Uani 1 1 d . . . . .
H34 H 1.161454 0.702687 0.865295 0.019 Uiso 1 1 calc R U . . .
C35 C 1.1939(2) 0.65241(12) 0.78249(10) 0.0167(4) Uani 1 1 d . . . . .
H35 H 1.251558 0.682763 0.759464 0.020 Uiso 1 1 calc R U . . .
C36 C 1.1624(2) 0.59563(11) 0.75384(10) 0.0141(4) Uani 1 1 d . . . . .
H36 H 1.199221 0.587962 0.710929 0.017 Uiso 1 1 calc R U . . .
C37 C 0.6951(2) 0.46307(11) 1.01342(9) 0.0116(4) Uani 1 1 d . . . . .
C38 C 0.6224(2) 0.40622(11) 1.03371(10) 0.0141(4) Uani 1 1 d . . . . .
H38 H 0.631304 0.365692 1.008450 0.017 Uiso 1 1 calc R U . . .
C39 C 0.5380(2) 0.40774(11) 1.08965(10) 0.0147(4) Uani 1 1 d . . . . .
H39 H 0.487618 0.369701 1.102373 0.018 Uiso 1 1 calc R U . . .
C40 C 0.5292(2) 0.46585(12) 1.12629(10) 0.0148(4) Uani 1 1 d . . . . .
C41 C 0.5976(2) 0.52328(12) 1.10877(10) 0.0186(5) Uani 1 1 d . . . . .
H41 H 0.588359 0.563079 1.134828 0.022 Uiso 1 1 calc R U . . .
C42 C 0.6803(2) 0.52172(12) 1.05226(10) 0.0160(4) Uani 1 1 d . . . . .
H42 H 0.727974 0.561128 1.039456 0.019 Uiso 1 1 calc R U . . .
Fe2 Fe 0.01993(3) 0.97029(2) 0.74351(2) 0.01166(6) Uani 1 1 d . . . . .
F3 F 0.49777(17) 1.04635(10) 0.28714(7) 0.0416(4) Uani 1 1 d . . . . .
F4 F -0.53630(14) 0.97397(8) 1.18132(6) 0.0291(3) Uani 1 1 d . . . . .
N7 N 0.19005(17) 0.89379(9) 0.76242(8) 0.0127(3) Uani 1 1 d . . . . .
N8 N 0.10014(17) 0.98016(9) 0.65802(8) 0.0138(4) Uani 1 1 d . . . . .
N9 N -0.12575(17) 1.04977(9) 0.69585(8) 0.0143(4) Uani 1 1 d . . . . .
N10 N -0.05615(17) 0.88010(9) 0.74380(8) 0.0130(3) Uani 1 1 d . . . . .
N11 N -0.06500(17) 0.96570(9) 0.82831(8) 0.0128(3) Uani 1 1 d . . . . .
N12 N 0.07746(17) 1.05437(9) 0.77369(8) 0.0130(3) Uani 1 1 d . . . . .
C43 C 0.2296(2) 0.85220(11) 0.82226(10) 0.0149(4) Uani 1 1 d . . . . .
H43 H 0.173335 0.861590 0.860354 0.018 Uiso 1 1 calc R U . . .
C44 C 0.3490(2) 0.79649(11) 0.83007(10) 0.0172(4) Uani 1 1 d . . . . .
H44 H 0.376158 0.769826 0.873058 0.021 Uiso 1 1 calc R U . . .
C45 C 0.4293(2) 0.77985(12) 0.77421(11) 0.0186(4) Uani 1 1 d . . . . .
H45 H 0.510554 0.740474 0.778507 0.022 Uiso 1 1 calc R U . . .
C46 C 0.3892(2) 0.82146(12) 0.71204(10) 0.0173(4) Uani 1 1 d . . . . .
H46 H 0.441561 0.810305 0.673148 0.021 Uiso 1 1 calc R U . . .
C47 C 0.2713(2) 0.87959(11) 0.70801(10) 0.0138(4) Uani 1 1 d . . . . .
C48 C 0.2220(2) 0.93435(11) 0.64714(10) 0.0142(4) Uani 1 1 d . . . . .
C49 C 0.2894(2) 0.94540(12) 0.58640(10) 0.0162(4) Uani 1 1 d . . . . .
H49 H 0.375082 0.912614 0.579370 0.019 Uiso 1 1 calc R U . . .
C50 C 0.2304(2) 1.00550(12) 0.53499(10) 0.0176(4) Uani 1 1 d . . . . .
C51 C 0.1027(2) 1.05112(12) 0.54712(10) 0.0181(4) Uani 1 1 d . . . . .
H51 H 0.059378 1.091449 0.513222 0.022 Uiso 1 1 calc R U . . .
C52 C 0.0399(2) 1.03692(11) 0.60903(10) 0.0156(4) Uani 1 1 d . . . . .
C53 C -0.0931(2) 1.07807(11) 0.63147(10) 0.0159(4) Uani 1 1 d . . . . .
C54 C -0.1801(2) 1.13898(12) 0.59271(11) 0.0204(5) Uani 1 1 d . . . . .
H54 H -0.154868 1.158772 0.548449 0.025 Uiso 1 1 calc R U . . .
C55 C -0.3040(2) 1.17035(13) 0.61948(11) 0.0233(5) Uani 1 1 d . . . . .
H55 H -0.364203 1.212876 0.594112 0.028 Uiso 1 1 calc R U . . .
C56 C -0.3397(2) 1.13938(12) 0.68353(11) 0.0212(5) Uani 1 1 d . . . . .
H56 H -0.426001 1.158523 0.701967 0.025 Uiso 1 1 calc R U . . .
C57 C -0.2473(2) 1.07984(12) 0.72034(11) 0.0169(4) Uani 1 1 d . . . . .
H57 H -0.271257 1.059612 0.764703 0.020 Uiso 1 1 calc R U . . .
C58 C 0.3035(2) 1.01848(13) 0.47036(10) 0.0197(5) Uani 1 1 d . . . . .
C59 C 0.4056(3) 0.95823(13) 0.45122(11) 0.0245(5) Uani 1 1 d . . . . .
H59 H 0.430050 0.909360 0.480935 0.029 Uiso 1 1 calc R U . . .
C60 C 0.4725(3) 0.96739(14) 0.39027(12) 0.0294(6) Uani 1 1 d . . . . .
H60 H 0.542023 0.925688 0.377852 0.035 Uiso 1 1 calc R U . . .
C61 C 0.4358(3) 1.03814(15) 0.34833(11) 0.0281(6) Uani 1 1 d . . . . .
C62 C 0.3405(3) 1.10043(17) 0.36542(13) 0.0381(7) Uani 1 1 d . . . . .
H62 H 0.320211 1.149586 0.335795 0.046 Uiso 1 1 calc R U . . .
C63 C 0.2731(2) 1.09095(16) 0.42716(12) 0.0331(6) Uani 1 1 d . . . . .
H63 H 0.206428 1.133882 0.439755 0.040 Uiso 1 1 calc R U . . .
C64 C -0.0323(2) 0.83192(11) 0.69883(10) 0.0152(4) Uani 1 1 d . . . . .
H64 H 0.019949 0.843856 0.659809 0.018 Uiso 1 1 calc R U . . .
C65 C -0.0814(2) 0.76544(12) 0.70740(11) 0.0175(4) Uani 1 1 d . . . . .
H65 H -0.061193 0.731900 0.675197 0.021 Uiso 1 1 calc R U . . .
C66 C -0.1599(2) 0.74859(12) 0.76332(10) 0.0179(4) Uani 1 1 d . . . . .
H66 H -0.195980 0.703987 0.769490 0.021 Uiso 1 1 calc R U . . .
C67 C -0.1855(2) 0.79760(11) 0.81050(10) 0.0160(4) Uani 1 1 d . . . . .
H67 H -0.239241 0.787052 0.849299 0.019 Uiso 1 1 calc R U . . .
C68 C -0.1313(2) 0.86197(11) 0.79980(10) 0.0134(4) Uani 1 1 d . . . . .
C69 C -0.1410(2) 0.91436(11) 0.84812(10) 0.0129(4) Uani 1 1 d . . . . .
C70 C -0.2162(2) 0.91445(11) 0.90697(10) 0.0152(4) Uani 1 1 d . . . . .
H70 H -0.269934 0.878212 0.919595 0.018 Uiso 1 1 calc R U . . .
C71 C -0.2132(2) 0.96828(11) 0.94823(10) 0.0141(4) Uani 1 1 d . . . . .
C72 C -0.1310(2) 1.02021(11) 0.92681(10) 0.0144(4) Uani 1 1 d . . . . .
H72 H -0.124857 1.056936 0.953441 0.017 Uiso 1 1 calc R U . . .
C73 C -0.0592(2) 1.01763(11) 0.86693(10) 0.0133(4) Uani 1 1 d . . . . .
C74 C 0.0285(2) 1.06824(11) 0.83550(10) 0.0137(4) Uani 1 1 d . . . . .
C75 C 0.0612(2) 1.12386(11) 0.86480(11) 0.0174(4) Uani 1 1 d . . . . .
H75 H 0.025992 1.132294 0.907804 0.021 Uiso 1 1 calc R U . . .
C76 C 0.1462(2) 1.16707(12) 0.83021(11) 0.0198(5) Uani 1 1 d . . . . .
H76 H 0.170484 1.205268 0.849491 0.024 Uiso 1 1 calc R U . . .
C77 C 0.1955(2) 1.15414(12) 0.76747(11) 0.0204(5) Uani 1 1 d . . . . .
H77 H 0.253074 1.183619 0.742960 0.024 Uiso 1 1 calc R U . . .
C78 C 0.1593(2) 1.09737(12) 0.74096(11) 0.0167(4) Uani 1 1 d . . . . .
H78 H 0.193623 1.088440 0.697949 0.020 Uiso 1 1 calc R U . . .
C79 C -0.2959(2) 0.96985(11) 1.01047(10) 0.0149(4) Uani 1 1 d . . . . .
C80 C -0.3695(2) 0.91347(12) 1.03153(10) 0.0171(4) Uani 1 1 d . . . . .
H80 H -0.363013 0.873363 1.006132 0.021 Uiso 1 1 calc R U . . .
C81 C -0.4513(2) 0.91491(12) 1.08843(11) 0.0196(5) Uani 1 1 d . . . . .
H81 H -0.501777 0.876985 1.101886 0.023 Uiso 1 1 calc R U . . .
C82 C -0.4575(2) 0.97298(13) 1.12496(10) 0.0190(5) Uani 1 1 d . . . . .
C83 C -0.3887(2) 1.03012(13) 1.10611(11) 0.0243(5) Uani 1 1 d . . . . .
H83 H -0.396504 1.070150 1.131763 0.029 Uiso 1 1 calc R U . . .
C84 C -0.3079(2) 1.02803(12) 1.04895(11) 0.0200(5) Uani 1 1 d . . . . .
H84 H -0.259452 1.067022 1.035591 0.024 Uiso 1 1 calc R U . . .
O1 O 0.6317(2) 0.22799(13) 0.92974(10) 0.0358(5) Uani 1 1 d . . . . .
H1A H 0.575(4) 0.237(2) 0.9518(18) 0.060(13) Uiso 1 1 d . . . . .
H1B H 0.700(4) 0.216(2) 0.9521(18) 0.067(12) Uiso 1 1 d . . . . .
O2 O 1.08876(19) 0.33053(11) 0.98130(8) 0.0248(4) Uani 1 1 d . . . . .
H2A H 1.056(3) 0.2943(16) 0.9850(12) 0.023(7) Uiso 1 1 d . . . . .
H2B H 1.159(3) 0.3026(18) 0.9976(15) 0.043(9) Uiso 1 1 d . . . . .
O3 O 1.0069(2) 0.29956(11) 0.55208(9) 0.0304(4) Uani 1 1 d . . . . .
H3A H 1.085(3) 0.2818(17) 0.5543(15) 0.041(9) Uiso 1 1 d . . . . .
H3B H 0.980(4) 0.283(2) 0.5232(18) 0.061(12) Uiso 1 1 d . . . . .
O4 O 0.4506(2) 0.77739(10) 0.55443(10) 0.0273(4) Uani 1 1 d . . . . .
H4A H 0.492(3) 0.7721(16) 0.5216(15) 0.032(8) Uiso 1 1 d . . . . .
H4B H 0.373(4) 0.766(2) 0.5523(18) 0.071(12) Uiso 1 1 d . . . . .


_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
Fe1 N1 1.9655(17) . ?
Fe1 N2 1.8772(16) . ?
Fe1 N3 1.9748(17) . ?
Fe1 N4 1.9762(16) . ?
Fe1 N5 1.8828(16) . ?
Fe1 N6 1.9809(16) . ?
F1 C19 1.361(2) . ?
F2 C40 1.363(2) . ?
N1 C1 1.348(2) . ?
N1 C5 1.363(2) . ?
N2 C6 1.349(3) . ?
N2 C10 1.349(2) . ?
N3 C11 1.364(2) . ?
N3 C15 1.342(3) . ?
N4 C22 1.346(2) . ?
N4 C26 1.370(2) . ?
N5 C27 1.347(2) . ?
N5 C31 1.350(2) . ?
N6 C32 1.367(2) . ?
N6 C36 1.345(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(3) . ?
C5 C6 1.472(3) . ?
C6 C7 1.378(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.407(3) . ?
C8 C9 1.397(3) . ?
C8 C16 1.484(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(3) . ?
C10 C11 1.467(3) . ?
C11 C12 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(3) . ?
C16 C21 1.402(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(3) . ?
C19 C20 1.368(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.383(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(3) . ?
C26 C27 1.470(3) . ?
C27 C28 1.383(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.405(3) . ?
C29 C30 1.407(3) . ?
C29 C37 1.480(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(3) . ?
C31 C32 1.471(3) . ?
C32 C33 1.385(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.402(3) . ?
C37 C42 1.404(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.375(3) . ?
C40 C41 1.375(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(3) . ?
C42 H42 0.9500 . ?
Fe2 N7 1.9601(17) . ?
Fe2 N8 1.8737(17) . ?
Fe2 N9 1.9774(17) . ?
Fe2 N10 1.9741(16) . ?
Fe2 N11 1.8799(17) . ?
Fe2 N12 1.9779(16) . ?
F3 C61 1.361(3) . ?
F4 C82 1.359(2) . ?
N7 C43 1.349(3) . ?
N7 C47 1.364(3) . ?
N8 C48 1.349(3) . ?
N8 C52 1.351(3) . ?
N9 C53 1.368(3) . ?
N9 C57 1.339(3) . ?
N10 C64 1.345(3) . ?
N10 C68 1.368(3) . ?
N11 C69 1.349(2) . ?
N11 C73 1.349(2) . ?
N12 C74 1.369(3) . ?
N12 C78 1.347(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.391(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(3) . ?
C47 C48 1.473(3) . ?
C48 C49 1.382(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.408(3) . ?
C50 C51 1.401(3) . ?
C50 C58 1.480(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.387(3) . ?
C52 C53 1.473(3) . ?
C53 C54 1.389(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.381(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.384(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.388(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.391(3) . ?
C58 C63 1.396(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.380(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.366(3) . ?
C61 C62 1.362(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.397(3) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.387(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.382(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.391(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.383(3) . ?
C68 C69 1.471(3) . ?
C69 C70 1.381(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.408(3) . ?
C71 C72 1.410(3) . ?
C71 C79 1.478(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.384(3) . ?
C73 C74 1.476(3) . ?
C74 C75 1.385(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.388(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.383(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.388(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.404(3) . ?
C79 C84 1.397(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.385(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.378(3) . ?
C82 C83 1.375(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.384(3) . ?
C84 H84 0.9500 . ?
O1 H1A 0.71(4) . ?
O1 H1B 0.85(4) . ?
O2 H2A 0.80(3) . ?
O2 H2B 0.83(3) . ?
O3 H3A 0.80(3) . ?
O3 H3B 0.82(4) . ?
O4 H4A 0.77(3) . ?
O4 H4B 0.90(4) . ?

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
N1 Fe1 N3 161.60(7) . . ?
N1 Fe1 N4 90.88(7) . . ?
N1 Fe1 N6 91.74(7) . . ?
N2 Fe1 N1 80.83(7) . . ?
N2 Fe1 N3 80.76(7) . . ?
N2 Fe1 N4 98.84(7) . . ?
N2 Fe1 N5 178.95(7) . . ?
N2 Fe1 N6 99.71(7) . . ?
N3 Fe1 N4 92.12(7) . . ?
N3 Fe1 N6 91.17(7) . . ?
N4 Fe1 N6 161.45(7) . . ?
N5 Fe1 N1 100.19(7) . . ?
N5 Fe1 N3 98.21(7) . . ?
N5 Fe1 N4 80.94(7) . . ?
N5 Fe1 N6 80.53(7) . . ?
C1 N1 Fe1 126.74(14) . . ?
C1 N1 C5 118.37(17) . . ?
C5 N1 Fe1 114.89(12) . . ?
C6 N2 Fe1 120.00(13) . . ?
C10 N2 Fe1 119.84(13) . . ?
C10 N2 C6 120.15(16) . . ?
C11 N3 Fe1 114.74(13) . . ?
C15 N3 Fe1 127.13(14) . . ?
C15 N3 C11 118.13(17) . . ?
C22 N4 Fe1 127.47(13) . . ?
C22 N4 C26 118.10(16) . . ?
C26 N4 Fe1 114.43(12) . . ?
C27 N5 Fe1 119.80(13) . . ?
C27 N5 C31 119.79(16) . . ?
C31 N5 Fe1 120.31(13) . . ?
C32 N6 Fe1 114.69(12) . . ?
C36 N6 Fe1 127.21(14) . . ?
C36 N6 C32 118.09(16) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.45(18) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.30(18) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.99(19) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.11(19) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.77(18) . . ?
N1 C5 C6 113.33(17) . . ?
C4 C5 C6 124.89(18) . . ?
N2 C6 C5 110.87(16) . . ?
N2 C6 C7 121.26(17) . . ?
C7 C6 C5 127.85(18) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.02(19) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C16 120.60(18) . . ?
C9 C8 C7 117.53(18) . . ?
C9 C8 C16 121.87(18) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.02(18) . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 121.01(18) . . ?
N2 C10 C11 111.43(17) . . ?
C9 C10 C11 127.56(18) . . ?
N3 C11 C10 113.14(17) . . ?
N3 C11 C12 122.25(19) . . ?
C12 C11 C10 124.61(18) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.05(19) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.6(2) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
N3 C15 C14 122.30(19) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C17 C16 C8 120.92(18) . . ?
C17 C16 C21 118.05(18) . . ?
C21 C16 C8 121.03(18) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.89(19) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 121.2 . . ?
C19 C18 C17 117.68(19) . . ?
C19 C18 H18 121.2 . . ?
F1 C19 C18 118.29(19) . . ?
F1 C19 C20 118.73(18) . . ?
C20 C19 C18 122.98(19) . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.84(19) . . ?
C21 C20 H20 120.6 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.56(19) . . ?
C20 C21 H21 119.7 . . ?
N4 C22 H22 118.7 . . ?
N4 C22 C23 122.65(18) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.77(19) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.49(19) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 118.95(19) . . ?
C26 C25 H25 120.5 . . ?
N4 C26 C25 122.03(18) . . ?
N4 C26 C27 113.39(16) . . ?
C25 C26 C27 124.57(18) . . ?
N5 C27 C26 111.37(16) . . ?
N5 C27 C28 121.63(17) . . ?
C28 C27 C26 126.98(17) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.96(17) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 117.14(18) . . ?
C28 C29 C37 120.47(17) . . ?
C30 C29 C37 122.37(17) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.14(18) . . ?
C31 C30 H30 119.9 . . ?
N5 C31 C30 121.31(17) . . ?
N5 C31 C32 110.93(16) . . ?
C30 C31 C32 127.74(17) . . ?
N6 C32 C31 113.45(16) . . ?
N6 C32 C33 122.05(18) . . ?
C33 C32 C31 124.50(18) . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.19(19) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 118.92(19) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.39(19) . . ?
C36 C35 H35 120.3 . . ?
N6 C36 C35 122.35(19) . . ?
N6 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C38 C37 C29 120.88(17) . . ?
C38 C37 C42 117.65(18) . . ?
C42 C37 C29 121.46(17) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.58(18) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 120.9 . . ?
C40 C39 C38 118.15(18) . . ?
C40 C39 H39 120.9 . . ?
F2 C40 C39 118.45(17) . . ?
F2 C40 C41 118.67(18) . . ?
C41 C40 C39 122.87(19) . . ?
C40 C41 H41 120.8 . . ?
C40 C41 C42 118.39(19) . . ?
C42 C41 H41 120.8 . . ?
C37 C42 H42 119.3 . . ?
C41 C42 C37 121.35(18) . . ?
C41 C42 H42 119.3 . . ?
N7 Fe2 N9 161.88(7) . . ?
N7 Fe2 N10 87.90(7) . . ?
N7 Fe2 N12 92.27(7) . . ?
N8 Fe2 N7 81.04(7) . . ?
N8 Fe2 N9 80.85(7) . . ?
N8 Fe2 N10 100.50(7) . . ?
N8 Fe2 N11 177.16(7) . . ?
N8 Fe2 N12 97.82(7) . . ?
N9 Fe2 N12 90.80(7) . . ?
N10 Fe2 N9 94.77(7) . . ?
N10 Fe2 N12 161.48(7) . . ?
N11 Fe2 N7 101.35(7) . . ?
N11 Fe2 N9 96.77(7) . . ?
N11 Fe2 N10 81.18(7) . . ?
N11 Fe2 N12 80.63(7) . . ?
C43 N7 Fe2 126.59(14) . . ?
C43 N7 C47 118.39(17) . . ?
C47 N7 Fe2 114.92(13) . . ?
C48 N8 Fe2 119.52(13) . . ?
C48 N8 C52 120.50(17) . . ?
C52 N8 Fe2 119.80(14) . . ?
C53 N9 Fe2 114.31(14) . . ?
C57 N9 Fe2 127.37(15) . . ?
C57 N9 C53 118.26(18) . . ?
C64 N10 Fe2 127.34(14) . . ?
C64 N10 C68 118.09(17) . . ?
C68 N10 Fe2 114.27(13) . . ?
C69 N11 Fe2 119.40(13) . . ?
C69 N11 C73 119.96(17) . . ?
C73 N11 Fe2 120.41(13) . . ?
C74 N12 Fe2 114.67(13) . . ?
C78 N12 Fe2 127.44(14) . . ?
C78 N12 C74 117.87(17) . . ?
N7 C43 H43 118.9 . . ?
N7 C43 C44 122.27(19) . . ?
C44 C43 H43 118.9 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.17(19) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.3(2) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 120.7 . . ?
C47 C46 C45 118.58(19) . . ?
C47 C46 H46 120.7 . . ?
N7 C47 C46 122.15(18) . . ?
N7 C47 C48 112.54(17) . . ?
C46 C47 C48 125.26(19) . . ?
N8 C48 C47 111.34(17) . . ?
N8 C48 C49 121.04(18) . . ?
C49 C48 C47 127.44(19) . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.7(2) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 C58 119.7(2) . . ?
C51 C50 C49 118.16(19) . . ?
C51 C50 C58 122.11(19) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 C50 119.45(19) . . ?
C52 C51 H51 120.3 . . ?
N8 C52 C51 121.16(19) . . ?
N8 C52 C53 111.14(18) . . ?
C51 C52 C53 127.70(19) . . ?
N9 C53 C52 113.15(18) . . ?
N9 C53 C54 121.7(2) . . ?
C54 C53 C52 125.12(19) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 119.0(2) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 H55 120.2 . . ?
C54 C55 C56 119.5(2) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 H56 120.6 . . ?
C55 C56 C57 118.8(2) . . ?
C57 C56 H56 120.6 . . ?
N9 C57 C56 122.6(2) . . ?
N9 C57 H57 118.7 . . ?
C56 C57 H57 118.7 . . ?
C59 C58 C50 120.43(19) . . ?
C59 C58 C63 118.1(2) . . ?
C63 C58 C50 121.5(2) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 C58 121.9(2) . . ?
C60 C59 H59 119.1 . . ?
C59 C60 H60 121.0 . . ?
C61 C60 C59 118.1(2) . . ?
C61 C60 H60 121.0 . . ?
F3 C61 C60 118.3(2) . . ?
F3 C61 C62 119.0(2) . . ?
C62 C61 C60 122.7(2) . . ?
C61 C62 H62 120.5 . . ?
C61 C62 C63 119.0(2) . . ?
C63 C62 H62 120.5 . . ?
C58 C63 C62 120.1(2) . . ?
C58 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
N10 C64 H64 118.8 . . ?
N10 C64 C65 122.36(19) . . ?
C65 C64 H64 118.8 . . ?
C64 C65 H65 120.4 . . ?
C66 C65 C64 119.21(19) . . ?
C66 C65 H65 120.4 . . ?
C65 C66 H66 120.3 . . ?
C65 C66 C67 119.32(19) . . ?
C67 C66 H66 120.3 . . ?
C66 C67 H67 120.7 . . ?
C68 C67 C66 118.69(19) . . ?
C68 C67 H67 120.7 . . ?
N10 C68 C67 122.29(18) . . ?
N10 C68 C69 113.41(17) . . ?
C67 C68 C69 124.20(18) . . ?
N11 C69 C68 111.40(17) . . ?
N11 C69 C70 121.51(18) . . ?
C70 C69 C68 127.09(18) . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 119.98(18) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C72 117.20(18) . . ?
C70 C71 C79 120.16(18) . . ?
C72 C71 C79 122.62(18) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 119.92(18) . . ?
C73 C72 H72 120.0 . . ?
N11 C73 C72 121.41(18) . . ?
N11 C73 C74 110.78(17) . . ?
C72 C73 C74 127.80(18) . . ?
N12 C74 C73 113.32(17) . . ?
N12 C74 C75 122.20(19) . . ?
C75 C74 C73 124.48(19) . . ?
C74 C75 H75 120.6 . . ?
C74 C75 C76 118.8(2) . . ?
C76 C75 H75 120.6 . . ?
C75 C76 H76 120.2 . . ?
C77 C76 C75 119.6(2) . . ?
C77 C76 H76 120.2 . . ?
C76 C77 H77 120.6 . . ?
C76 C77 C78 118.8(2) . . ?
C78 C77 H77 120.6 . . ?
N12 C78 C77 122.7(2) . . ?
N12 C78 H78 118.6 . . ?
C77 C78 H78 118.6 . . ?
C80 C79 C71 120.19(18) . . ?
C84 C79 C71 122.08(18) . . ?
C84 C79 C80 117.69(19) . . ?
C79 C80 H80 119.2 . . ?
C81 C80 C79 121.62(19) . . ?
C81 C80 H80 119.2 . . ?
C80 C81 H81 121.0 . . ?
C82 C81 C80 118.07(19) . . ?
C82 C81 H81 121.0 . . ?
F4 C82 C81 118.27(19) . . ?
F4 C82 C83 119.11(19) . . ?
C83 C82 C81 122.6(2) . . ?
C82 C83 H83 120.7 . . ?
C82 C83 C84 118.5(2) . . ?
C84 C83 H83 120.7 . . ?
C79 C84 H84 119.3 . . ?
C83 C84 C79 121.4(2) . . ?
C83 C84 H84 119.3 . . ?
H1A O1 H1B 108(4) . . ?
H2A O2 H2B 94(3) . . ?
H3A O3 H3B 110(3) . . ?
H4A O4 H4B 109(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 179.74(14) . . . . ?
Fe1 N1 C5 C4 -178.72(15) . . . . ?
Fe1 N1 C5 C6 2.1(2) . . . . ?
Fe1 N2 C6 C5 -1.5(2) . . . . ?
Fe1 N2 C6 C7 179.63(14) . . . . ?
Fe1 N2 C10 C9 -179.41(14) . . . . ?
Fe1 N2 C10 C11 0.3(2) . . . . ?
Fe1 N3 C11 C10 3.3(2) . . . . ?
Fe1 N3 C11 C12 -176.96(15) . . . . ?
Fe1 N3 C15 C14 177.80(14) . . . . ?
Fe1 N4 C22 C23 179.89(15) . . . . ?
Fe1 N4 C26 C25 -179.81(16) . . . . ?
Fe1 N4 C26 C27 -0.2(2) . . . . ?
Fe1 N5 C27 C26 2.8(2) . . . . ?
Fe1 N5 C27 C28 -175.77(14) . . . . ?
Fe1 N5 C31 C30 175.41(14) . . . . ?
Fe1 N5 C31 C32 -3.1(2) . . . . ?
Fe1 N6 C32 C31 -1.8(2) . . . . ?
Fe1 N6 C32 C33 178.24(15) . . . . ?
Fe1 N6 C36 C35 -178.14(15) . . . . ?
F1 C19 C20 C21 -179.52(18) . . . . ?
F2 C40 C41 C42 -179.84(18) . . . . ?
N1 Fe1 N2 C6 2.12(14) . . . . ?
N1 Fe1 N2 C10 -178.67(15) . . . . ?
N1 Fe1 N5 C27 -91.64(15) . . . . ?
N1 Fe1 N5 C31 91.80(15) . . . . ?
N1 C1 C2 C3 -0.8(3) . . . . ?
N1 C5 C6 N2 -0.5(2) . . . . ?
N1 C5 C6 C7 178.27(18) . . . . ?
N2 C6 C7 C8 -0.1(3) . . . . ?
N2 C10 C11 N3 -2.4(2) . . . . ?
N2 C10 C11 C12 177.90(18) . . . . ?
N3 Fe1 N2 C6 -178.07(15) . . . . ?
N3 Fe1 N2 C10 1.14(14) . . . . ?
N3 Fe1 N5 C27 88.47(15) . . . . ?
N3 Fe1 N5 C31 -88.08(15) . . . . ?
N3 C11 C12 C13 -1.0(3) . . . . ?
N4 Fe1 N2 C6 -87.35(15) . . . . ?
N4 Fe1 N2 C10 91.86(15) . . . . ?
N4 Fe1 N5 C27 -2.37(15) . . . . ?
N4 Fe1 N5 C31 -178.93(16) . . . . ?
N4 C22 C23 C24 -0.1(3) . . . . ?
N4 C26 C27 N5 -1.5(2) . . . . ?
N4 C26 C27 C28 176.95(18) . . . . ?
N5 C27 C28 C29 0.4(3) . . . . ?
N5 C31 C32 N6 3.0(2) . . . . ?
N5 C31 C32 C33 -177.02(18) . . . . ?
N6 Fe1 N2 C6 92.32(15) . . . . ?
N6 Fe1 N2 C10 -88.47(15) . . . . ?
N6 Fe1 N5 C27 178.29(16) . . . . ?
N6 Fe1 N5 C31 1.74(15) . . . . ?
N6 C32 C33 C34 0.3(3) . . . . ?
C1 N1 C5 C4 0.9(3) . . . . ?
C1 N1 C5 C6 -178.24(16) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 N1 -1.3(3) . . . . ?
C3 C4 C5 C6 177.69(19) . . . . ?
C4 C5 C6 N2 -179.62(18) . . . . ?
C4 C5 C6 C7 -0.8(3) . . . . ?
C5 N1 C1 C2 0.2(3) . . . . ?
C5 C6 C7 C8 -178.79(18) . . . . ?
C6 N2 C10 C9 -0.2(3) . . . . ?
C6 N2 C10 C11 179.52(16) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C6 C7 C8 C16 178.79(18) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C7 C8 C16 C17 13.8(3) . . . . ?
C7 C8 C16 C21 -165.65(19) . . . . ?
C8 C9 C10 N2 -0.3(3) . . . . ?
C8 C9 C10 C11 180.00(19) . . . . ?
C8 C16 C17 C18 -179.05(19) . . . . ?
C8 C16 C21 C20 -179.86(19) . . . . ?
C9 C8 C16 C17 -166.99(19) . . . . ?
C9 C8 C16 C21 13.5(3) . . . . ?
C9 C10 C11 N3 177.34(18) . . . . ?
C9 C10 C11 C12 -2.4(3) . . . . ?
C10 N2 C6 C5 179.30(16) . . . . ?
C10 N2 C6 C7 0.4(3) . . . . ?
C10 C11 C12 C13 178.71(19) . . . . ?
C11 N3 C15 C14 -1.4(3) . . . . ?
C11 C12 C13 C14 -1.3(3) . . . . ?
C12 C13 C14 C15 2.2(3) . . . . ?
C13 C14 C15 N3 -0.8(3) . . . . ?
C15 N3 C11 C10 -177.37(16) . . . . ?
C15 N3 C11 C12 2.4(3) . . . . ?
C16 C8 C9 C10 -178.57(18) . . . . ?
C16 C17 C18 C19 -1.4(3) . . . . ?
C17 C16 C21 C20 0.6(3) . . . . ?
C17 C18 C19 F1 -179.43(18) . . . . ?
C17 C18 C19 C20 1.2(3) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C19 C20 C21 C16 -0.8(3) . . . . ?
C21 C16 C17 C18 0.5(3) . . . . ?
C22 N4 C26 C25 0.2(3) . . . . ?
C22 N4 C26 C27 179.79(17) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C24 C25 C26 N4 -0.1(3) . . . . ?
C24 C25 C26 C27 -179.60(19) . . . . ?
C25 C26 C27 N5 178.03(19) . . . . ?
C25 C26 C27 C28 -3.5(3) . . . . ?
C26 N4 C22 C23 -0.1(3) . . . . ?
C26 C27 C28 C29 -177.96(19) . . . . ?
C27 N5 C31 C30 -1.1(3) . . . . ?
C27 N5 C31 C32 -179.64(17) . . . . ?
C27 C28 C29 C30 -1.2(3) . . . . ?
C27 C28 C29 C37 177.50(18) . . . . ?
C28 C29 C30 C31 0.9(3) . . . . ?
C28 C29 C37 C38 6.3(3) . . . . ?
C28 C29 C37 C42 -172.27(19) . . . . ?
C29 C30 C31 N5 0.3(3) . . . . ?
C29 C30 C31 C32 178.52(19) . . . . ?
C29 C37 C38 C39 -178.15(18) . . . . ?
C29 C37 C42 C41 179.02(19) . . . . ?
C30 C29 C37 C38 -175.05(19) . . . . ?
C30 C29 C37 C42 6.3(3) . . . . ?
C30 C31 C32 N6 -175.35(19) . . . . ?
C30 C31 C32 C33 4.6(3) . . . . ?
C31 N5 C27 C26 179.38(17) . . . . ?
C31 N5 C27 C28 0.8(3) . . . . ?
C31 C32 C33 C34 -179.67(18) . . . . ?
C32 N6 C36 C35 0.9(3) . . . . ?
C32 C33 C34 C35 0.4(3) . . . . ?
C33 C34 C35 C36 -0.4(3) . . . . ?
C34 C35 C36 N6 -0.2(3) . . . . ?
C36 N6 C32 C31 179.03(17) . . . . ?
C36 N6 C32 C33 -0.9(3) . . . . ?
C37 C29 C30 C31 -177.80(18) . . . . ?
C37 C38 C39 C40 -1.5(3) . . . . ?
C38 C37 C42 C41 0.4(3) . . . . ?
C38 C39 C40 F2 -179.32(18) . . . . ?
C38 C39 C40 C41 1.8(3) . . . . ?
C39 C40 C41 C42 -0.9(3) . . . . ?
C40 C41 C42 C37 -0.2(3) . . . . ?
C42 C37 C38 C39 0.5(3) . . . . ?
Fe2 N7 C43 C44 176.54(15) . . . . ?
Fe2 N7 C47 C46 -173.41(15) . . . . ?
Fe2 N7 C47 C48 8.9(2) . . . . ?
Fe2 N8 C48 C47 1.9(2) . . . . ?
Fe2 N8 C48 C49 -173.55(15) . . . . ?
Fe2 N8 C52 C51 173.23(15) . . . . ?
Fe2 N8 C52 C53 -6.4(2) . . . . ?
Fe2 N9 C53 C52 6.2(2) . . . . ?
Fe2 N9 C53 C54 -174.42(16) . . . . ?
Fe2 N9 C57 C56 175.71(15) . . . . ?
Fe2 N10 C64 C65 173.47(15) . . . . ?
Fe2 N10 C68 C67 -175.86(16) . . . . ?
Fe2 N10 C68 C69 0.6(2) . . . . ?
Fe2 N11 C69 C68 6.7(2) . . . . ?
Fe2 N11 C69 C70 -173.16(15) . . . . ?
Fe2 N11 C73 C72 173.86(15) . . . . ?
Fe2 N11 C73 C74 -5.1(2) . . . . ?
Fe2 N12 C74 C73 -0.6(2) . . . . ?
Fe2 N12 C74 C75 178.53(16) . . . . ?
Fe2 N12 C78 C77 -178.63(15) . . . . ?
F3 C61 C62 C63 177.4(2) . . . . ?
F4 C82 C83 C84 179.4(2) . . . . ?
N7 Fe2 N8 C48 2.28(14) . . . . ?
N7 Fe2 N8 C52 -172.81(16) . . . . ?
N7 Fe2 N11 C69 -91.19(16) . . . . ?
N7 Fe2 N11 C73 94.31(16) . . . . ?
N7 C43 C44 C45 -2.9(3) . . . . ?
N7 C47 C48 N8 -7.0(2) . . . . ?
N7 C47 C48 C49 168.08(19) . . . . ?
N8 C48 C49 C50 0.2(3) . . . . ?
N8 C52 C53 N9 -0.3(2) . . . . ?
N8 C52 C53 C54 -179.64(19) . . . . ?
N9 Fe2 N8 C48 -177.09(16) . . . . ?
N9 Fe2 N8 C52 7.82(15) . . . . ?
N9 Fe2 N11 C69 88.66(15) . . . . ?
N9 Fe2 N11 C73 -85.83(16) . . . . ?
N9 C53 C54 C55 -1.6(3) . . . . ?
N10 Fe2 N8 C48 -83.89(15) . . . . ?
N10 Fe2 N8 C52 101.02(15) . . . . ?
N10 Fe2 N11 C69 -5.14(15) . . . . ?
N10 Fe2 N11 C73 -179.64(16) . . . . ?
N10 C64 C65 C66 1.4(3) . . . . ?
N10 C68 C69 N11 -4.4(2) . . . . ?
N10 C68 C69 C70 175.40(19) . . . . ?
N11 C69 C70 C71 -0.9(3) . . . . ?
N11 C73 C74 N12 3.4(2) . . . . ?
N11 C73 C74 C75 -175.70(19) . . . . ?
N12 Fe2 N8 C48 93.35(15) . . . . ?
N12 Fe2 N8 C52 -81.74(16) . . . . ?
N12 Fe2 N11 C69 178.36(16) . . . . ?
N12 Fe2 N11 C73 3.86(15) . . . . ?
N12 C74 C75 C76 0.2(3) . . . . ?
C43 N7 C47 C46 3.3(3) . . . . ?
C43 N7 C47 C48 -174.39(17) . . . . ?
C43 C44 C45 C46 2.0(3) . . . . ?
C44 C45 C46 C47 1.3(3) . . . . ?
C45 C46 C47 N7 -4.1(3) . . . . ?
C45 C46 C47 C48 173.27(19) . . . . ?
C46 C47 C48 N8 175.45(19) . . . . ?
C46 C47 C48 C49 -9.5(3) . . . . ?
C47 N7 C43 C44 0.3(3) . . . . ?
C47 C48 C49 C50 -174.48(19) . . . . ?
C48 N8 C52 C51 -1.8(3) . . . . ?
C48 N8 C52 C53 178.58(17) . . . . ?
C48 C49 C50 C51 -1.5(3) . . . . ?
C48 C49 C50 C58 178.74(19) . . . . ?
C49 C50 C51 C52 1.2(3) . . . . ?
C49 C50 C58 C59 22.4(3) . . . . ?
C49 C50 C58 C63 -157.4(2) . . . . ?
C50 C51 C52 N8 0.4(3) . . . . ?
C50 C51 C52 C53 180.0(2) . . . . ?
C50 C58 C59 C60 177.5(2) . . . . ?
C50 C58 C63 C62 -177.5(2) . . . . ?
C51 C50 C58 C59 -157.4(2) . . . . ?
C51 C50 C58 C63 22.9(3) . . . . ?
C51 C52 C53 N9 -179.9(2) . . . . ?
C51 C52 C53 C54 0.8(3) . . . . ?
C52 N8 C48 C47 176.95(17) . . . . ?
C52 N8 C48 C49 1.5(3) . . . . ?
C52 C53 C54 C55 177.6(2) . . . . ?
C53 N9 C57 C56 -1.4(3) . . . . ?
C53 C54 C55 C56 -1.5(3) . . . . ?
C54 C55 C56 C57 3.1(3) . . . . ?
C55 C56 C57 N9 -1.6(3) . . . . ?
C57 N9 C53 C52 -176.31(17) . . . . ?
C57 N9 C53 C54 3.1(3) . . . . ?
C58 C50 C51 C52 -179.04(19) . . . . ?
C58 C59 C60 C61 0.0(4) . . . . ?
C59 C58 C63 C62 2.7(4) . . . . ?
C59 C60 C61 F3 -177.4(2) . . . . ?
C59 C60 C61 C62 2.9(4) . . . . ?
C60 C61 C62 C63 -2.9(4) . . . . ?
C61 C62 C63 C58 0.0(4) . . . . ?
C63 C58 C59 C60 -2.8(4) . . . . ?
C64 N10 C68 C67 -1.7(3) . . . . ?
C64 N10 C68 C69 174.78(17) . . . . ?
C64 C65 C66 C67 -1.5(3) . . . . ?
C65 C66 C67 C68 0.0(3) . . . . ?
C66 C67 C68 N10 1.6(3) . . . . ?
C66 C67 C68 C69 -174.49(19) . . . . ?
C67 C68 C69 N11 171.96(19) . . . . ?
C67 C68 C69 C70 -8.2(3) . . . . ?
C68 N10 C64 C65 0.2(3) . . . . ?
C68 C69 C70 C71 179.29(19) . . . . ?
C69 N11 C73 C72 -0.6(3) . . . . ?
C69 N11 C73 C74 -179.53(17) . . . . ?
C69 C70 C71 C72 -0.3(3) . . . . ?
C69 C70 C71 C79 178.57(18) . . . . ?
C70 C71 C72 C73 1.0(3) . . . . ?
C70 C71 C79 C80 5.2(3) . . . . ?
C70 C71 C79 C84 -172.4(2) . . . . ?
C71 C72 C73 N11 -0.6(3) . . . . ?
C71 C72 C73 C74 178.14(19) . . . . ?
C71 C79 C80 C81 -177.82(19) . . . . ?
C71 C79 C84 C83 178.1(2) . . . . ?
C72 C71 C79 C80 -175.95(19) . . . . ?
C72 C71 C79 C84 6.4(3) . . . . ?
C72 C73 C74 N12 -175.43(19) . . . . ?
C72 C73 C74 C75 5.5(3) . . . . ?
C73 N11 C69 C68 -178.80(17) . . . . ?
C73 N11 C69 C70 1.4(3) . . . . ?
C73 C74 C75 C76 179.19(19) . . . . ?
C74 N12 C78 C77 0.3(3) . . . . ?
C74 C75 C76 C77 0.4(3) . . . . ?
C75 C76 C77 C78 -0.7(3) . . . . ?
C76 C77 C78 N12 0.3(3) . . . . ?
C78 N12 C74 C73 -179.64(17) . . . . ?
C78 N12 C74 C75 -0.5(3) . . . . ?
C79 C71 C72 C73 -177.83(19) . . . . ?
C79 C80 C81 C82 -1.0(3) . . . . ?
C80 C79 C84 C83 0.4(3) . . . . ?
C80 C81 C82 F4 -179.13(19) . . . . ?
C80 C81 C82 C83 1.8(3) . . . . ?
C81 C82 C83 C84 -1.5(4) . . . . ?
C82 C83 C84 C79 0.4(4) . . . . ?
C84 C79 C80 C81 -0.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
