# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_Me-Br-PhCN2015
_database_code_depnum_ccdc_archive 'CCDC 1434139'
_audit_update_record             
;
2015-10-29 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C16 H26 Br2 Fe N4'
_chemical_formula_moiety         'C16 H26 Br2 Fe N4'
_chemical_formula_weight         490.06
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.7264(17)
_cell_length_b                   17.285(3)
_cell_length_c                   14.927(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.081(7)
_cell_angle_gamma                90.0000
_cell_volume                     1988.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8578
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      30.85
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984.00
_exptl_absorpt_coefficient_mu    4.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_T_max  0.619

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            12908
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         3.120
_diffrn_reflns_theta_full        27.490
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4511
_reflns_number_gt                4266
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1458
_refine_ls_wR_factor_gt          0.1435
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4511
_refine_ls_number_parameters     202
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0794P)²+2.9899P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.02
_refine_diff_density_min         -2.11
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.74170(6) 0.29817(3) 1.09346(3) 0.03688(16) Uani 1 4 d . . .
Br2 Br 0.81199(4) 0.11497(2) 0.96796(3) 0.02306(14) Uani 1 4 d . . .
Fe1 Fe 0.57413(6) 0.21855(3) 0.97032(3) 0.01742(15) Uani 1 4 d . . .
N1 N 0.6850(5) 0.2878(2) 0.8663(3) 0.0324(8) Uani 1 4 d . . .
N2 N 0.3963(4) 0.15739(19) 1.0583(2) 0.0201(6) Uani 1 4 d . . .
N3 N 0.3950(4) 0.1568(2) 0.8658(2) 0.0293(7) Uani 1 4 d . . .
N4 N 0.3350(5) 0.2974(2) 0.9593(3) 0.0398(10) Uani 1 4 d . . .
C1 C 0.7638(5) 0.3373(2) 0.8391(3) 0.0254(8) Uani 1 4 d . . .
C2 C 0.8607(5) 0.4031(2) 0.8112(3) 0.0205(7) Uani 1 4 d . . .
C3 C 0.9203(5) 0.4062(2) 0.7250(3) 0.0210(7) Uani 1 4 d . . .
C4 C 1.0143(5) 0.4707(2) 0.7016(3) 0.0269(8) Uani 1 4 d . . .
C5 C 1.0510(5) 0.5296(2) 0.7636(3) 0.0312(9) Uani 1 4 d . . .
C6 C 0.9918(6) 0.5253(3) 0.8492(3) 0.0329(9) Uani 1 4 d . . .
C7 C 0.8962(5) 0.4621(3) 0.8733(3) 0.0284(8) Uani 1 4 d . . .
C8 C 0.2857(11) 0.1015(5) 1.0084(5) 0.0173(14) Uiso 0.5 4 d . . .
C9 C 0.3601(9) 0.0798(4) 0.9187(5) 0.0172(13) Uiso 0.5 4 d . . .
C10 C 0.3428(13) 0.0856(5) 1.0013(6) 0.0273(18) Uiso 0.5 4 d . . .
C11 C 0.2752(13) 0.1081(6) 0.9067(6) 0.0339(19) Uiso 0.5 4 d . . .
C12 C 0.2421(11) 0.1941(5) 0.8370(5) 0.0253(15) Uiso 0.5 4 d . . .
C13 C 0.2637(12) 0.2788(5) 0.8541(6) 0.0284(16) Uiso 0.5 4 d . . .
C14 C 0.2832(14) 0.2320(7) 0.8278(7) 0.042(2) Uiso 0.5 4 d . . .
C15 C 0.2089(16) 0.2804(7) 0.8956(8) 0.047(2) Uiso 0.5 4 d . . .
C16 C 0.2699(14) 0.2864(6) 1.0606(7) 0.038(2) Uiso 0.5 4 d . . .
C17 C 0.2437(13) 0.2013(6) 1.0783(7) 0.0305(19) Uiso 0.5 4 d . . .
C18 C 0.2031(11) 0.2707(5) 1.0152(6) 0.0288(16) Uiso 0.5 4 d . . .
C19 C 0.2869(12) 0.2235(5) 1.0917(6) 0.0239(17) Uiso 0.5 4 d . . .
C20 C 0.4919(5) 0.1249(3) 1.1386(3) 0.0322(9) Uani 1 4 d . . .
C21 C 0.4861(6) 0.1274(3) 0.7897(3) 0.0397(11) Uani 1 4 d . . .
C22 C 0.3776(8) 0.3807(3) 0.9631(5) 0.0551(17) Uani 1 4 d . . .
H3 H 0.89703 0.36524 0.68348 0.0252 Uiso 1 4 calc R . .
H4 H 1.05386 0.47457 0.6429 0.0323 Uiso 1 4 calc R . .
H5 H 1.11693 0.5731 0.74729 0.0374 Uiso 1 4 calc R . .
H6 H 1.01707 0.56577 0.89108 0.0394 Uiso 1 4 calc R . .
H7 H 0.85498 0.45889 0.93164 0.0341 Uiso 1 4 calc R . .
H20A H 0.58319 0.09027 1.12008 0.0386 Uiso 1 4 calc R . .
H20B H 0.41169 0.09586 1.17386 0.0386 Uiso 1 4 calc R . .
H20C H 0.54429 0.16704 1.17511 0.0386 Uiso 1 4 calc R . .
H21A H 0.51477 0.17061 0.75098 0.0476 Uiso 1 4 calc R . .
H21B H 0.41131 0.09064 0.75522 0.0476 Uiso 1 4 calc R . .
H21C H 0.59309 0.10126 0.81226 0.0476 Uiso 1 4 calc R . .
H22A H 0.27447 0.41024 0.97669 0.0661 Uiso 1 4 calc R . .
H22B H 0.4161 0.39733 0.90494 0.0661 Uiso 1 4 calc R . .
H22C H 0.47056 0.38978 1.01004 0.0661 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br1 Fe1 2.5710(7) yes . .
Br2 Fe1 2.5678(7) yes . .
Fe1 N1 2.183(4) yes . .
Fe1 N2 2.233(3) yes . .
Fe1 N3 2.277(3) yes . .
Fe1 N4 2.292(4) yes . .
N1 C1 1.142(6) yes . .
N2 C8 1.459(8) yes . .
N2 C10 1.544(10) yes . .
N2 C17 1.452(11) yes . .
N2 C19 1.526(10) yes . .
N2 C20 1.473(5) yes . .
N3 C9 1.580(8) yes . .
N3 C11 1.421(10) yes . .
N3 C12 1.387(9) yes . .
N3 C14 1.640(12) yes . .
N3 C21 1.468(6) yes . .
N4 C13 1.659(10) yes . .
N4 C15 1.344(13) yes . .
N4 C16 1.638(12) yes . .
N4 C18 1.438(10) yes . .
N4 C22 1.478(6) yes . .
C1 C2 1.438(6) yes . .
C2 C3 1.398(5) yes . .
C2 C7 1.392(6) yes . .
C3 C4 1.388(5) yes . .
C4 C5 1.392(6) yes . .
C5 C6 1.389(7) yes . .
C6 C7 1.381(6) yes . .
C8 C9 1.540(10) yes . .
C8 C10 0.536(13) yes . .
C8 C11 1.519(12) yes . .
C9 C10 1.253(11) yes . .
C9 C11 0.827(12) yes . .
C10 C11 1.521(13) yes . .
C11 C12 1.822(13) yes . .
C12 C13 1.493(12) yes . .
C12 C14 0.745(14) yes . .
C12 C15 1.757(14) yes . .
C13 C14 0.915(14) yes . .
C13 C15 0.776(16) yes . .
C14 C15 1.461(17) yes . .
C15 C18 1.797(15) yes . .
C16 C17 1.510(14) yes . .
C16 C18 0.866(13) yes . .
C16 C19 1.186(13) yes . .
C17 C18 1.543(13) yes . .
C17 C19 0.537(13) yes . .
C18 C19 1.512(12) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C20 H20A 0.980 no . .
C20 H20B 0.980 no . .
C20 H20C 0.980 no . .
C21 H21A 0.980 no . .
C21 H21B 0.980 no . .
C21 H21C 0.980 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Br1 Fe1 Br2 93.36(2) yes . . .
Br1 Fe1 N1 90.66(10) yes . . .
Br1 Fe1 N2 97.63(8) yes . . .
Br1 Fe1 N3 172.63(9) yes . . .
Br1 Fe1 N4 95.48(11) yes . . .
Br2 Fe1 N1 93.16(10) yes . . .
Br2 Fe1 N2 98.56(8) yes . . .
Br2 Fe1 N3 93.68(10) yes . . .
Br2 Fe1 N4 170.93(10) yes . . .
N1 Fe1 N2 165.18(13) yes . . .
N1 Fe1 N3 91.14(13) yes . . .
N1 Fe1 N4 88.76(15) yes . . .
N2 Fe1 N3 79.14(12) yes . . .
N2 Fe1 N4 78.28(14) yes . . .
N3 Fe1 N4 77.41(14) yes . . .
Fe1 N1 C1 155.6(4) yes . . .
Fe1 N2 C8 112.1(4) yes . . .
Fe1 N2 C10 102.0(4) yes . . .
Fe1 N2 C17 114.6(4) yes . . .
Fe1 N2 C19 102.5(4) yes . . .
Fe1 N2 C20 111.4(2) yes . . .
C8 N2 C10 20.3(5) yes . . .
C8 N2 C17 89.8(5) yes . . .
C8 N2 C19 110.2(5) yes . . .
C8 N2 C20 113.8(4) yes . . .
C10 N2 C17 110.1(6) yes . . .
C10 N2 C19 130.5(5) yes . . .
C10 N2 C20 103.9(4) yes . . .
C17 N2 C19 20.6(5) yes . . .
C17 N2 C20 113.6(5) yes . . .
C19 N2 C20 106.0(4) yes . . .
Fe1 N3 C9 99.7(3) yes . . .
Fe1 N3 C11 111.5(4) yes . . .
Fe1 N3 C12 117.1(4) yes . . .
Fe1 N3 C14 98.3(4) yes . . .
Fe1 N3 C21 113.0(3) yes . . .
C9 N3 C11 31.4(5) yes . . .
C9 N3 C12 112.0(5) yes . . .
C9 N3 C14 137.4(5) yes . . .
C9 N3 C21 101.8(4) yes . . .
C11 N3 C12 80.9(5) yes . . .
C11 N3 C14 105.9(6) yes . . .
C11 N3 C21 119.4(5) yes . . .
C12 N3 C14 26.9(5) yes . . .
C12 N3 C21 111.5(4) yes . . .
C14 N3 C21 106.1(5) yes . . .
Fe1 N4 C13 99.5(4) yes . . .
Fe1 N4 C15 117.5(6) yes . . .
Fe1 N4 C16 99.4(4) yes . . .
Fe1 N4 C18 111.7(4) yes . . .
Fe1 N4 C22 113.6(3) yes . . .
C13 N4 C15 27.5(6) yes . . .
C13 N4 C16 138.5(5) yes . . .
C13 N4 C18 106.7(5) yes . . .
C13 N4 C22 106.4(5) yes . . .
C15 N4 C16 111.9(7) yes . . .
C15 N4 C18 80.4(7) yes . . .
C15 N4 C22 112.8(6) yes . . .
C16 N4 C18 31.8(5) yes . . .
C16 N4 C22 99.2(5) yes . . .
C18 N4 C22 117.1(5) yes . . .
N1 C1 C2 175.4(4) yes . . .
C1 C2 C3 120.6(3) yes . . .
C1 C2 C7 117.9(4) yes . . .
C3 C2 C7 121.4(4) yes . . .
C2 C3 C4 118.4(4) yes . . .
C3 C4 C5 120.3(4) yes . . .
C4 C5 C6 120.5(4) yes . . .
C5 C6 C7 120.0(4) yes . . .
C2 C7 C6 119.3(4) yes . . .
N2 C8 C9 111.3(6) yes . . .
N2 C8 C10 88.8(14) yes . . .
N2 C8 C11 116.6(7) yes . . .
C9 C8 C10 48.7(11) yes . . .
C9 C8 C11 31.4(5) yes . . .
C10 C8 C11 80.0(13) yes . . .
N3 C9 C8 108.6(5) yes . . .
N3 C9 C10 117.3(7) yes . . .
N3 C9 C11 63.6(8) yes . . .
C8 C9 C10 18.8(6) yes . . .
C8 C9 C11 72.9(9) yes . . .
C10 C9 C11 91.6(10) yes . . .
N2 C10 C8 70.8(12) yes . . .
N2 C10 C9 124.3(8) yes . . .
N2 C10 C11 111.5(7) yes . . .
C8 C10 C9 112.5(14) yes . . .
C8 C10 C11 79.7(13) yes . . .
C9 C10 C11 32.9(5) yes . . .
N3 C11 C8 119.0(7) yes . . .
N3 C11 C9 85.0(9) yes . . .
N3 C11 C10 111.1(7) yes . . .
N3 C11 C12 48.8(4) yes . . .
C8 C11 C9 75.7(9) yes . . .
C8 C11 C10 20.3(5) yes . . .
C8 C11 C12 128.8(7) yes . . .
C9 C11 C10 55.4(8) yes . . .
C9 C11 C12 133.1(11) yes . . .
C10 C11 C12 139.8(7) yes . . .
N3 C12 C11 50.3(4) yes . . .
N3 C12 C13 108.7(6) yes . . .
N3 C12 C14 95.8(11) yes . . .
N3 C12 C15 113.1(6) yes . . .
C11 C12 C13 133.9(7) yes . . .
C11 C12 C14 141.1(12) yes . . .
C11 C12 C15 115.4(7) yes . . .
C13 C12 C14 29.0(10) yes . . .
C13 C12 C15 26.0(6) yes . . .
C14 C12 C15 54.8(11) yes . . .
N4 C13 C12 112.1(6) yes . . .
N4 C13 C14 121.5(10) yes . . .
N4 C13 C15 53.1(10) yes . . .
C12 C13 C14 23.2(8) yes . . .
C12 C13 C15 96.4(12) yes . . .
C14 C13 C15 119.3(15) yes . . .
N3 C14 C12 57.3(10) yes . . .
N3 C14 C13 130.7(11) yes . . .
N3 C14 C15 116.0(8) yes . . .
C12 C14 C13 127.8(17) yes . . .
C12 C14 C15 100.5(13) yes . . .
C13 C14 C15 27.6(8) yes . . .
N4 C15 C12 114.3(8) yes . . .
N4 C15 C13 99.4(13) yes . . .
N4 C15 C14 108.3(9) yes . . .
N4 C15 C18 52.1(5) yes . . .
C12 C15 C13 57.6(10) yes . . .
C12 C15 C14 24.6(6) yes . . .
C12 C15 C18 115.4(7) yes . . .
C13 C15 C14 33.1(9) yes . . .
C13 C15 C18 147.6(14) yes . . .
C14 C15 C18 132.3(9) yes . . .
N4 C16 C17 109.1(7) yes . . .
N4 C16 C18 61.2(9) yes . . .
N4 C16 C19 115.8(9) yes . . .
C17 C16 C18 75.6(10) yes . . .
C17 C16 C19 18.4(6) yes . . .
C18 C16 C19 93.6(11) yes . . .
N2 C17 C16 110.6(8) yes . . .
N2 C17 C18 114.5(7) yes . . .
N2 C17 C19 87.5(15) yes . . .
C16 C17 C18 32.9(5) yes . . .
C16 C17 C19 44.3(13) yes . . .
C18 C17 C19 76.6(14) yes . . .
N4 C18 C15 47.5(5) yes . . .
N4 C18 C16 86.9(10) yes . . .
N4 C18 C17 118.8(7) yes . . .
N4 C18 C19 109.2(7) yes . . .
C15 C18 C16 133.9(11) yes . . .
C15 C18 C17 131.3(8) yes . . .
C15 C18 C19 139.6(8) yes . . .
C16 C18 C17 71.4(9) yes . . .
C16 C18 C19 51.5(9) yes . . .
C17 C18 C19 20.2(5) yes . . .
N2 C19 C16 127.4(9) yes . . .
N2 C19 C17 71.9(14) yes . . .
N2 C19 C18 112.0(6) yes . . .
C16 C19 C17 117.3(16) yes . . .
C16 C19 C18 34.9(6) yes . . .
C17 C19 C18 83.2(14) yes . . .
C2 C3 H3 120.789 no . . .
C4 C3 H3 120.777 no . . .
C3 C4 H4 119.860 no . . .
C5 C4 H4 119.840 no . . .
C4 C5 H5 119.749 no . . .
C6 C5 H5 119.743 no . . .
C5 C6 H6 120.004 no . . .
C7 C6 H6 120.025 no . . .
C2 C7 H7 120.340 no . . .
C6 C7 H7 120.326 no . . .
N2 C20 H20A 109.470 no . . .
N2 C20 H20B 109.473 no . . .
N2 C20 H20C 109.467 no . . .
H20A C20 H20B 109.476 no . . .
H20A C20 H20C 109.469 no . . .
H20B C20 H20C 109.473 no . . .
N3 C21 H21A 109.477 no . . .
N3 C21 H21B 109.470 no . . .
N3 C21 H21C 109.473 no . . .
H21A C21 H21B 109.467 no . . .
H21A C21 H21C 109.474 no . . .
H21B C21 H21C 109.466 no . . .
N4 C22 H22A 109.470 no . . .
N4 C22 H22B 109.468 no . . .
N4 C22 H22C 109.467 no . . .
H22A C22 H22B 109.478 no . . .
H22A C22 H22C 109.472 no . . .
H22B C22 H22C 109.472 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Br1 Fe1 N1 C1 -6.0(7) no . . . .
Br1 Fe1 N2 C8 -176.34(15) no . . . .
Br1 Fe1 N2 C10 -157.85(12) no . . . .
Br1 Fe1 N2 C17 83.18(17) no . . . .
Br1 Fe1 N2 C19 65.54(13) no . . . .
Br1 Fe1 N2 C20 -47.48(18) no . . . .
Br1 Fe1 N4 C13 153.83(15) no . . . .
Br1 Fe1 N4 C15 175.9(3) no . . . .
Br1 Fe1 N4 C16 -63.28(16) no . . . .
Br1 Fe1 N4 C18 -93.9(2) no . . . .
Br1 Fe1 N4 C22 41.2(3) no . . . .
Br2 Fe1 N1 C1 -99.4(7) no . . . .
Br2 Fe1 N2 C8 -81.75(17) no . . . .
Br2 Fe1 N2 C10 -63.27(14) no . . . .
Br2 Fe1 N2 C17 177.76(15) no . . . .
Br2 Fe1 N2 C19 160.12(12) no . . . .
Br2 Fe1 N2 C20 47.11(18) no . . . .
Br2 Fe1 N3 C9 63.24(15) no . . . .
Br2 Fe1 N3 C11 93.6(2) no . . . .
Br2 Fe1 N3 C12 -175.8(2) no . . . .
Br2 Fe1 N3 C14 -155.58(13) no . . . .
Br2 Fe1 N3 C21 -44.1(2) no . . . .
N1 Fe1 N3 C9 156.48(17) no . . . .
N1 Fe1 N3 C11 -173.2(2) no . . . .
N1 Fe1 N3 C12 -82.6(2) no . . . .
N1 Fe1 N3 C14 -62.34(17) no . . . .
N1 Fe1 N3 C21 49.2(2) no . . . .
N3 Fe1 N1 C1 166.8(7) no . . . .
N1 Fe1 N4 C13 63.29(19) no . . . .
N1 Fe1 N4 C15 85.3(3) no . . . .
N1 Fe1 N4 C16 -153.83(19) no . . . .
N1 Fe1 N4 C18 175.6(3) no . . . .
N1 Fe1 N4 C22 -49.4(3) no . . . .
N4 Fe1 N1 C1 89.4(7) no . . . .
N2 Fe1 N3 C9 -34.79(15) no . . . .
N2 Fe1 N3 C11 -4.4(2) no . . . .
N2 Fe1 N3 C12 86.2(2) no . . . .
N2 Fe1 N3 C14 106.39(16) no . . . .
N2 Fe1 N3 C21 -142.1(2) no . . . .
N3 Fe1 N2 C8 10.38(18) no . . . .
N3 Fe1 N2 C10 28.87(15) no . . . .
N3 Fe1 N2 C17 -90.11(19) no . . . .
N3 Fe1 N2 C19 -107.74(16) no . . . .
N3 Fe1 N2 C20 139.2(2) no . . . .
N2 Fe1 N4 C13 -109.49(18) no . . . .
N2 Fe1 N4 C15 -87.5(3) no . . . .
N2 Fe1 N4 C16 33.40(16) no . . . .
N2 Fe1 N4 C18 2.8(2) no . . . .
N2 Fe1 N4 C22 137.9(3) no . . . .
N4 Fe1 N2 C8 89.6(2) no . . . .
N4 Fe1 N2 C10 108.10(18) no . . . .
N4 Fe1 N2 C17 -10.88(19) no . . . .
N4 Fe1 N2 C19 -28.51(16) no . . . .
N4 Fe1 N2 C20 -141.5(2) no . . . .
N3 Fe1 N4 C13 -28.16(16) no . . . .
N3 Fe1 N4 C15 -6.1(3) no . . . .
N3 Fe1 N4 C16 114.72(19) no . . . .
N3 Fe1 N4 C18 84.1(2) no . . . .
N3 Fe1 N4 C22 -140.8(3) no . . . .
N4 Fe1 N3 C9 -115.05(19) no . . . .
N4 Fe1 N3 C11 -84.7(2) no . . . .
N4 Fe1 N3 C12 5.9(2) no . . . .
N4 Fe1 N3 C14 26.13(16) no . . . .
N4 Fe1 N3 C21 137.6(2) no . . . .
Fe1 N2 C8 C9 19.0(6) no . . . .
Fe1 N2 C8 C10 63.3(9) no . . . .
Fe1 N2 C8 C11 -14.9(7) no . . . .
Fe1 N2 C10 C8 -122.2(9) no . . . .
Fe1 N2 C10 C9 -17.5(9) no . . . .
Fe1 N2 C10 C11 -52.1(6) no . . . .
Fe1 N2 C17 C16 -18.7(7) no . . . .
Fe1 N2 C17 C18 16.8(8) no . . . .
Fe1 N2 C17 C19 -57.2(11) no . . . .
Fe1 N2 C19 C16 17.5(9) no . . . .
Fe1 N2 C19 C17 128.4(8) no . . . .
Fe1 N2 C19 C18 53.9(6) no . . . .
C8 N2 C10 C8 0.0(9) no . . . .
C8 N2 C10 C9 104.7(15) no . . . .
C8 N2 C10 C11 70.1(12) no . . . .
C10 N2 C8 C9 -44.3(11) no . . . .
C10 N2 C8 C10 0.0(9) no . . . .
C10 N2 C8 C11 -78.2(13) no . . . .
C8 N2 C17 C16 -133.0(6) no . . . .
C8 N2 C17 C18 -97.5(7) no . . . .
C8 N2 C17 C19 -171.6(11) no . . . .
C17 N2 C8 C9 135.6(6) no . . . .
C17 N2 C8 C10 179.9(9) no . . . .
C17 N2 C8 C11 101.7(7) no . . . .
C8 N2 C19 C16 -101.9(9) no . . . .
C8 N2 C19 C17 9.0(10) no . . . .
C8 N2 C19 C18 -65.5(7) no . . . .
C19 N2 C8 C9 132.5(5) no . . . .
C19 N2 C8 C10 176.7(8) no . . . .
C19 N2 C8 C11 98.5(6) no . . . .
C20 N2 C8 C9 -108.6(5) no . . . .
C20 N2 C8 C10 -64.3(9) no . . . .
C20 N2 C8 C11 -142.5(5) no . . . .
C10 N2 C17 C16 -133.0(6) no . . . .
C10 N2 C17 C18 -97.5(7) no . . . .
C10 N2 C17 C19 -171.5(10) no . . . .
C17 N2 C10 C8 -0.1(11) no . . . .
C17 N2 C10 C9 104.6(9) no . . . .
C17 N2 C10 C11 69.9(8) no . . . .
C10 N2 C19 C16 -100.4(10) no . . . .
C10 N2 C19 C17 10.5(12) no . . . .
C10 N2 C19 C18 -64.0(9) no . . . .
C19 N2 C10 C8 -4.0(13) no . . . .
C19 N2 C10 C9 100.7(10) no . . . .
C19 N2 C10 C11 66.0(9) no . . . .
C20 N2 C10 C8 121.9(9) no . . . .
C20 N2 C10 C9 -133.4(8) no . . . .
C20 N2 C10 C11 -168.1(5) no . . . .
C17 N2 C19 C16 -110.9(17) no . . . .
C17 N2 C19 C17 -0.0(11) no . . . .
C17 N2 C19 C18 -74.5(14) no . . . .
C19 N2 C17 C16 38.6(12) no . . . .
C19 N2 C17 C18 74.1(14) no . . . .
C19 N2 C17 C19 0.0(9) no . . . .
C20 N2 C17 C16 110.9(6) no . . . .
C20 N2 C17 C18 146.4(5) no . . . .
C20 N2 C17 C19 72.4(11) no . . . .
C20 N2 C19 C16 134.5(7) no . . . .
C20 N2 C19 C17 -114.6(9) no . . . .
C20 N2 C19 C18 170.9(5) no . . . .
Fe1 N3 C9 C8 56.4(4) no . . . .
Fe1 N3 C9 C10 38.3(5) no . . . .
Fe1 N3 C9 C11 115.6(4) no . . . .
Fe1 N3 C11 C8 -2.2(8) no . . . .
Fe1 N3 C11 C9 -72.8(7) no . . . .
Fe1 N3 C11 C10 -22.9(7) no . . . .
Fe1 N3 C11 C12 115.7(3) no . . . .
Fe1 N3 C12 C11 -109.5(3) no . . . .
Fe1 N3 C12 C13 22.6(7) no . . . .
Fe1 N3 C12 C14 49.2(8) no . . . .
Fe1 N3 C12 C15 -5.0(7) no . . . .
Fe1 N3 C14 C12 -137.1(7) no . . . .
Fe1 N3 C14 C13 -23.0(13) no . . . .
Fe1 N3 C14 C15 -51.2(7) no . . . .
C9 N3 C11 C8 70.6(9) no . . . .
C9 N3 C11 C9 -0.0(5) no . . . .
C9 N3 C11 C10 49.9(7) no . . . .
C9 N3 C11 C12 -171.5(8) no . . . .
C11 N3 C9 C8 -59.2(8) no . . . .
C11 N3 C9 C10 -77.2(9) no . . . .
C11 N3 C9 C11 0.0(7) no . . . .
C9 N3 C12 C11 4.8(3) no . . . .
C9 N3 C12 C13 136.9(5) no . . . .
C9 N3 C12 C14 163.5(6) no . . . .
C9 N3 C12 C15 109.3(5) no . . . .
C12 N3 C9 C8 -68.2(6) no . . . .
C12 N3 C9 C10 -86.3(6) no . . . .
C12 N3 C9 C11 -9.1(6) no . . . .
C9 N3 C14 C12 -22.9(12) no . . . .
C9 N3 C14 C13 91.2(14) no . . . .
C9 N3 C14 C15 63.0(11) no . . . .
C14 N3 C9 C8 -57.3(8) no . . . .
C14 N3 C9 C10 -75.4(9) no . . . .
C14 N3 C9 C11 1.9(9) no . . . .
C21 N3 C9 C8 172.5(4) no . . . .
C21 N3 C9 C10 154.5(5) no . . . .
C21 N3 C9 C11 -128.3(5) no . . . .
C11 N3 C12 C11 0.0(4) no . . . .
C11 N3 C12 C13 132.1(6) no . . . .
C11 N3 C12 C14 158.7(8) no . . . .
C11 N3 C12 C15 104.6(6) no . . . .
C12 N3 C11 C8 -117.9(8) no . . . .
C12 N3 C11 C9 171.5(8) no . . . .
C12 N3 C11 C10 -138.6(7) no . . . .
C12 N3 C11 C12 0.0(3) no . . . .
C11 N3 C14 C12 -21.9(9) no . . . .
C11 N3 C14 C13 92.2(14) no . . . .
C11 N3 C14 C15 64.0(9) no . . . .
C14 N3 C11 C8 -108.1(7) no . . . .
C14 N3 C11 C9 -178.7(7) no . . . .
C14 N3 C11 C10 -128.8(6) no . . . .
C14 N3 C11 C12 9.8(4) no . . . .
C21 N3 C11 C8 132.4(6) no . . . .
C21 N3 C11 C9 61.8(8) no . . . .
C21 N3 C11 C10 111.7(6) no . . . .
C21 N3 C11 C12 -109.7(4) no . . . .
C12 N3 C14 C12 0.0(7) no . . . .
C12 N3 C14 C13 114.1(19) no . . . .
C12 N3 C14 C15 85.9(12) no . . . .
C14 N3 C12 C11 -158.7(11) no . . . .
C14 N3 C12 C13 -26.6(9) no . . . .
C14 N3 C12 C14 -0.0(8) no . . . .
C14 N3 C12 C15 -54.1(10) no . . . .
C21 N3 C12 C11 118.1(4) no . . . .
C21 N3 C12 C13 -109.8(5) no . . . .
C21 N3 C12 C14 -83.2(8) no . . . .
C21 N3 C12 C15 -137.4(5) no . . . .
C21 N3 C14 C12 105.9(8) no . . . .
C21 N3 C14 C13 -139.9(12) no . . . .
C21 N3 C14 C15 -168.2(6) no . . . .
Fe1 N4 C13 C12 52.8(6) no . . . .
Fe1 N4 C13 C14 28.9(9) no . . . .
Fe1 N4 C13 C15 133.9(6) no . . . .
Fe1 N4 C15 C12 5.3(10) no . . . .
Fe1 N4 C15 C13 -53.3(11) no . . . .
Fe1 N4 C15 C14 -20.4(10) no . . . .
Fe1 N4 C15 C18 109.5(4) no . . . .
Fe1 N4 C16 C17 -55.6(6) no . . . .
Fe1 N4 C16 C18 -116.2(6) no . . . .
Fe1 N4 C16 C19 -36.9(8) no . . . .
Fe1 N4 C18 C15 -115.9(3) no . . . .
Fe1 N4 C18 C16 72.2(6) no . . . .
Fe1 N4 C18 C17 5.4(7) no . . . .
Fe1 N4 C18 C19 24.9(6) no . . . .
C13 N4 C15 C12 58.6(11) no . . . .
C13 N4 C15 C13 -0.0(6) no . . . .
C13 N4 C15 C14 32.9(8) no . . . .
C13 N4 C15 C18 162.8(12) no . . . .
C15 N4 C13 C12 -81.1(13) no . . . .
C15 N4 C13 C14 -104.9(16) no . . . .
C15 N4 C13 C15 -0.0(11) no . . . .
C13 N4 C16 C17 60.5(10) no . . . .
C13 N4 C16 C18 -0.2(11) no . . . .
C13 N4 C16 C19 79.2(11) no . . . .
C16 N4 C13 C12 -63.2(10) no . . . .
C16 N4 C13 C14 -87.1(11) no . . . .
C16 N4 C13 C15 17.8(11) no . . . .
C13 N4 C18 C15 -8.2(4) no . . . .
C13 N4 C18 C16 179.9(6) no . . . .
C13 N4 C18 C17 113.1(6) no . . . .
C13 N4 C18 C19 132.6(5) no . . . .
C18 N4 C13 C12 -63.3(7) no . . . .
C18 N4 C13 C14 -87.2(10) no . . . .
C18 N4 C13 C15 17.7(7) no . . . .
C22 N4 C13 C12 171.0(5) no . . . .
C22 N4 C13 C14 147.1(8) no . . . .
C22 N4 C13 C15 -108.0(6) no . . . .
C15 N4 C16 C17 69.3(8) no . . . .
C15 N4 C16 C18 8.6(9) no . . . .
C15 N4 C16 C19 87.9(9) no . . . .
C16 N4 C15 C12 -108.8(8) no . . . .
C16 N4 C15 C13 -167.4(9) no . . . .
C16 N4 C15 C14 -134.5(7) no . . . .
C16 N4 C15 C18 -4.6(5) no . . . .
C15 N4 C18 C15 0.0(5) no . . . .
C15 N4 C18 C16 -171.9(8) no . . . .
C15 N4 C18 C17 121.3(8) no . . . .
C15 N4 C18 C19 140.8(7) no . . . .
C18 N4 C15 C12 -104.2(8) no . . . .
C18 N4 C15 C13 -162.8(11) no . . . .
C18 N4 C15 C14 -129.9(8) no . . . .
C18 N4 C15 C18 0.0(3) no . . . .
C22 N4 C15 C12 140.3(6) no . . . .
C22 N4 C15 C13 81.8(11) no . . . .
C22 N4 C15 C14 114.7(7) no . . . .
C22 N4 C15 C18 -115.5(5) no . . . .
C16 N4 C18 C15 171.9(9) no . . . .
C16 N4 C18 C16 0.0(7) no . . . .
C16 N4 C18 C17 -66.8(9) no . . . .
C16 N4 C18 C19 -47.3(8) no . . . .
C18 N4 C16 C17 60.7(9) no . . . .
C18 N4 C16 C18 0.0(7) no . . . .
C18 N4 C16 C19 79.3(10) no . . . .
C22 N4 C16 C17 -171.5(5) no . . . .
C22 N4 C16 C18 127.8(6) no . . . .
C22 N4 C16 C19 -152.9(7) no . . . .
C22 N4 C18 C15 110.8(5) no . . . .
C22 N4 C18 C16 -61.1(8) no . . . .
C22 N4 C18 C17 -128.0(6) no . . . .
C22 N4 C18 C19 -108.5(6) no . . . .
C1 C2 C3 C4 -179.6(3) no . . . .
C1 C2 C7 C6 178.8(3) no . . . .
C3 C2 C7 C6 0.2(5) no . . . .
C7 C2 C3 C4 -1.0(5) no . . . .
C2 C3 C4 C5 1.4(5) no . . . .
C3 C4 C5 C6 -1.0(6) no . . . .
C4 C5 C6 C7 0.1(6) no . . . .
C5 C6 C7 C2 0.2(6) no . . . .
N2 C8 C9 N3 -52.9(7) no . . . .
N2 C8 C9 C11 -106.5(6) no . . . .
N2 C8 C10 N2 -0.00(12) no . . . .
N2 C8 C10 C9 -120.1(10) no . . . .
N2 C8 C10 C11 -117.3(4) no . . . .
N2 C8 C11 N3 11.8(11) no . . . .
N2 C8 C11 C9 87.7(8) no . . . .
N2 C8 C11 C10 83.6(10) no . . . .
N2 C8 C11 C12 -46.7(11) no . . . .
C9 C8 C10 N2 120.1(10) no . . . .
C9 C8 C10 C9 0.0(3) no . . . .
C9 C8 C10 C11 2.8(9) no . . . .
C10 C8 C9 N3 -121.1(17) no . . . .
C10 C8 C9 C11 -174.7(18) no . . . .
C9 C8 C11 N3 -75.9(9) no . . . .
C9 C8 C11 C9 0.0(5) no . . . .
C9 C8 C11 C10 -4.0(10) no . . . .
C9 C8 C11 C12 -134.4(13) no . . . .
C11 C8 C9 N3 53.6(8) no . . . .
C11 C8 C9 C11 -0.0(7) no . . . .
C10 C8 C11 N3 -71.8(15) no . . . .
C10 C8 C11 C9 4.0(14) no . . . .
C10 C8 C11 C10 0.0(10) no . . . .
C10 C8 C11 C12 -130.4(14) no . . . .
C11 C8 C10 N2 117.3(6) no . . . .
C11 C8 C10 C9 -2.8(10) no . . . .
C11 C8 C10 C11 0.0(4) no . . . .
N3 C9 C10 N2 -15.5(12) no . . . .
N3 C9 C10 C8 66.0(15) no . . . .
N3 C9 C10 C11 60.9(5) no . . . .
N3 C9 C11 N3 -0.00(13) no . . . .
N3 C9 C11 C8 -121.6(5) no . . . .
N3 C9 C11 C10 -119.9(5) no . . . .
N3 C9 C11 C12 8.8(8) no . . . .
C8 C9 C11 N3 121.6(6) no . . . .
C8 C9 C11 C8 0.0(3) no . . . .
C8 C9 C11 C10 1.7(4) no . . . .
C8 C9 C11 C12 130.4(12) no . . . .
C10 C9 C11 N3 119.9(6) no . . . .
C10 C9 C11 C8 -1.7(5) no . . . .
C10 C9 C11 C10 0.0(4) no . . . .
C10 C9 C11 C12 128.7(11) no . . . .
C11 C9 C10 N2 -76.4(12) no . . . .
C11 C9 C10 C8 5.1(16) no . . . .
C11 C9 C10 C11 0.0(7) no . . . .
N2 C10 C11 N3 52.5(9) no . . . .
N2 C10 C11 C8 -64.5(9) no . . . .
N2 C10 C11 C9 120.3(9) no . . . .
N2 C10 C11 C12 2.2(15) no . . . .
C8 C10 C11 N3 117.0(14) no . . . .
C8 C10 C11 C8 0.0(9) no . . . .
C8 C10 C11 C9 -175.2(16) no . . . .
C8 C10 C11 C12 66.7(18) no . . . .
C9 C10 C11 N3 -67.7(9) no . . . .
C9 C10 C11 C8 175.2(15) no . . . .
C9 C10 C11 C9 0.0(6) no . . . .
C9 C10 C11 C12 -118.0(15) no . . . .
N3 C11 C12 N3 0.00(18) no . . . .
N3 C11 C12 C13 -77.4(8) no . . . .
N3 C11 C12 C14 -35.2(13) no . . . .
N3 C11 C12 C15 -99.9(6) no . . . .
C8 C11 C12 N3 97.0(9) no . . . .
C8 C11 C12 C13 19.6(14) no . . . .
C8 C11 C12 C14 61.8(18) no . . . .
C8 C11 C12 C15 -2.9(12) no . . . .
C9 C11 C12 N3 -11.6(12) no . . . .
C9 C11 C12 C13 -89.0(16) no . . . .
C9 C11 C12 C14 -47(2) no . . . .
C9 C11 C12 C15 -111.5(14) no . . . .
C10 C11 C12 N3 72.8(12) no . . . .
C10 C11 C12 C13 -4.6(17) no . . . .
C10 C11 C12 C14 38(2) no . . . .
C10 C11 C12 C15 -27.1(14) no . . . .
N3 C12 C13 N4 -51.9(8) no . . . .
N3 C12 C13 C14 67.0(10) no . . . .
N3 C12 C13 C15 -104.5(8) no . . . .
N3 C12 C14 N3 -0.00(13) no . . . .
N3 C12 C14 C13 -118.8(15) no . . . .
N3 C12 C14 C15 -114.3(7) no . . . .
N3 C12 C15 N4 -0.2(11) no . . . .
N3 C12 C15 C13 85.5(10) no . . . .
N3 C12 C15 C14 80.5(8) no . . . .
N3 C12 C15 C18 -58.1(9) no . . . .
C11 C12 C13 N4 0.6(12) no . . . .
C11 C12 C13 C14 119.5(14) no . . . .
C11 C12 C13 C15 -52.0(12) no . . . .
C11 C12 C14 N3 26.5(14) no . . . .
C11 C12 C14 C13 -92(2) no . . . .
C11 C12 C14 C15 -87.8(18) no . . . .
C11 C12 C15 N4 55.3(11) no . . . .
C11 C12 C15 C13 141.1(9) no . . . .
C11 C12 C15 C14 136.0(10) no . . . .
C11 C12 C15 C18 -2.6(10) no . . . .
C13 C12 C14 N3 118.8(17) no . . . .
C13 C12 C14 C13 0.0(7) no . . . .
C13 C12 C14 C15 4.5(12) no . . . .
C14 C12 C13 N4 -119(2) no . . . .
C14 C12 C13 C14 -0.0(17) no . . . .
C14 C12 C13 C15 -172(2) no . . . .
C13 C12 C15 N4 -85.7(13) no . . . .
C13 C12 C15 C13 0.0(8) no . . . .
C13 C12 C15 C14 -5.0(10) no . . . .
C13 C12 C15 C18 -143.6(15) no . . . .
C15 C12 C13 N4 52.6(10) no . . . .
C15 C12 C13 C14 171.5(17) no . . . .
C15 C12 C13 C15 0.0(9) no . . . .
C14 C12 C15 N4 -80.7(14) no . . . .
C14 C12 C15 C13 5.0(12) no . . . .
C14 C12 C15 C14 -0.0(10) no . . . .
C14 C12 C15 C18 -138.6(14) no . . . .
C15 C12 C14 N3 114.3(8) no . . . .
C15 C12 C14 C13 -4.5(11) no . . . .
C15 C12 C14 C15 -0.0(5) no . . . .
N4 C13 C14 N3 -4(2) no . . . .
N4 C13 C14 C12 72(2) no . . . .
N4 C13 C14 C15 62.4(10) no . . . .
N4 C13 C15 N4 -0.00(17) no . . . .
N4 C13 C15 C12 -112.9(7) no . . . .
N4 C13 C15 C14 -109.1(12) no . . . .
N4 C13 C15 C18 -25.8(17) no . . . .
C12 C13 C14 N3 -76.4(19) no . . . .
C12 C13 C14 C12 -0.0(8) no . . . .
C12 C13 C14 C15 -10(3) no . . . .
C12 C13 C15 N4 112.9(8) no . . . .
C12 C13 C15 C12 0.0(3) no . . . .
C12 C13 C15 C14 3.8(8) no . . . .
C12 C13 C15 C18 87(2) no . . . .
C14 C13 C15 N4 109.1(14) no . . . .
C14 C13 C15 C12 -3.8(10) no . . . .
C14 C13 C15 C14 -0.0(8) no . . . .
C14 C13 C15 C18 83(3) no . . . .
C15 C13 C14 N3 -67(2) no . . . .
C15 C13 C14 C12 10(3) no . . . .
C15 C13 C14 C15 -0.0(10) no . . . .
N3 C14 C15 N4 50.2(11) no . . . .
N3 C14 C15 C12 -58.6(9) no . . . .
N3 C14 C15 C13 129.2(14) no . . . .
N3 C14 C15 C18 -4.8(16) no . . . .
C12 C14 C15 N4 108.8(13) no . . . .
C12 C14 C15 C12 0.0(6) no . . . .
C12 C14 C15 C13 -172.2(18) no . . . .
C12 C14 C15 C18 53.8(17) no . . . .
C13 C14 C15 N4 -79.0(17) no . . . .
C13 C14 C15 C12 172(2) no . . . .
C13 C14 C15 C13 -0.0(12) no . . . .
C13 C14 C15 C18 -134(2) no . . . .
N4 C15 C18 N4 0.0(2) no . . . .
N4 C15 C18 C16 11.2(11) no . . . .
N4 C15 C18 C17 -93.7(9) no . . . .
N4 C15 C18 C19 -67.1(10) no . . . .
C12 C15 C18 N4 102.0(9) no . . . .
C12 C15 C18 C16 113.3(12) no . . . .
C12 C15 C18 C17 8.4(13) no . . . .
C12 C15 C18 C19 34.9(14) no . . . .
C13 C15 C18 N4 33(2) no . . . .
C13 C15 C18 C16 44(3) no . . . .
C13 C15 C18 C17 -61(3) no . . . .
C13 C15 C18 C19 -34(3) no . . . .
C14 C15 C18 N4 80.1(12) no . . . .
C14 C15 C18 C16 91.4(16) no . . . .
C14 C15 C18 C17 -13.5(17) no . . . .
C14 C15 C18 C19 13.0(19) no . . . .
N4 C16 C17 N2 51.4(9) no . . . .
N4 C16 C17 C18 -52.1(6) no . . . .
N4 C16 C17 C19 114.5(14) no . . . .
N4 C16 C18 N4 0.00(15) no . . . .
N4 C16 C18 C15 -8.3(9) no . . . .
N4 C16 C18 C17 121.8(5) no . . . .
N4 C16 C18 C19 117.5(7) no . . . .
N4 C16 C19 N2 14.6(14) no . . . .
N4 C16 C19 C17 -72.7(16) no . . . .
N4 C16 C19 C18 -59.7(7) no . . . .
C17 C16 C18 N4 -121.8(6) no . . . .
C17 C16 C18 C15 -130.0(12) no . . . .
C17 C16 C18 C17 0.0(4) no . . . .
C17 C16 C18 C19 -4.2(6) no . . . .
C18 C16 C17 N2 103.5(10) no . . . .
C18 C16 C17 C18 -0.0(6) no . . . .
C18 C16 C17 C19 166.6(18) no . . . .
C18 C16 C19 N2 74.3(13) no . . . .
C18 C16 C19 C17 -13.0(18) no . . . .
C18 C16 C19 C18 0.0(6) no . . . .
C19 C16 C18 N4 -117.5(8) no . . . .
C19 C16 C18 C15 -125.8(12) no . . . .
C19 C16 C18 C17 4.2(6) no . . . .
C19 C16 C18 C19 0.0(4) no . . . .
N2 C17 C18 N4 -15.0(11) no . . . .
N2 C17 C18 C15 42.1(12) no . . . .
N2 C17 C18 C16 -90.5(8) no . . . .
N2 C17 C18 C19 -80.9(11) no . . . .
N2 C17 C19 N2 -0.00(12) no . . . .
N2 C17 C19 C16 123.3(11) no . . . .
N2 C17 C19 C18 115.9(5) no . . . .
C16 C17 C18 N4 75.6(10) no . . . .
C16 C17 C18 C15 132.7(13) no . . . .
C16 C17 C18 C16 -0.0(7) no . . . .
C16 C17 C18 C19 9.6(13) no . . . .
C16 C17 C19 N2 -123.3(13) no . . . .
C16 C17 C19 C16 -0.0(6) no . . . .
C16 C17 C19 C18 -7.5(12) no . . . .
C18 C17 C19 N2 -115.9(6) no . . . .
C18 C17 C19 C16 7.5(11) no . . . .
C18 C17 C19 C18 0.0(3) no . . . .
C19 C17 C18 N4 66.0(16) no . . . .
C19 C17 C18 C15 123.1(15) no . . . .
C19 C17 C18 C16 -9.6(14) no . . . .
C19 C17 C18 C19 -0.0(10) no . . . .
N4 C18 C19 N2 -54.8(8) no . . . .
N4 C18 C19 C16 69.6(7) no . . . .
N4 C18 C19 C17 -122.1(10) no . . . .
C15 C18 C19 N2 -8.8(14) no . . . .
C15 C18 C19 C16 115.6(13) no . . . .
C15 C18 C19 C17 -76.1(15) no . . . .
C16 C18 C19 N2 -124.4(12) no . . . .
C16 C18 C19 C16 0.0(9) no . . . .
C16 C18 C19 C17 168.3(16) no . . . .
C17 C18 C19 N2 67.3(14) no . . . .
C17 C18 C19 C16 -168.3(17) no . . . .
C17 C18 C19 C17 -0.0(11) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Br1 C22 3.600(6) no . .
Br2 C9 3.569(7) no . .
Br2 C21 3.537(4) no . .
N1 C3 3.534(6) no . .
N1 C7 3.423(6) no . .
N1 C13 3.251(10) no . .
N1 C14 3.263(12) no . .
N1 C21 3.333(7) no . .
N1 C22 3.285(7) no . .
N2 C12 3.488(8) no . .
N2 C15 3.467(12) no . .
N3 C17 3.543(11) no . .
N3 C18 3.395(10) no . .
N4 C8 3.491(9) no . .
N4 C11 3.388(10) no . .
C2 C5 2.757(6) no . .
C3 C6 2.798(6) no . .
C4 C7 2.785(6) no . .
C8 C14 3.514(13) no . .
C8 C15 3.552(14) no . .
C8 C16 3.294(13) no . .
C8 C18 2.998(12) no . .
C9 C17 3.346(12) no . .
C9 C20 3.455(8) no . .
C10 C18 3.388(13) no . .
C10 C21 3.495(10) no . .
C11 C17 3.051(14) no . .
C11 C18 3.312(13) no . .
C11 C19 3.403(13) no . .
C13 C21 3.311(10) no . .
C14 C22 3.317(13) no . .
C16 C20 3.435(11) no . .
C19 C22 3.429(11) no . .
C1 C20 3.592(6) no . 4_554
C2 C15 3.582(12) no . 1_655
C3 C20 3.508(5) no . 4_554
C4 C11 3.570(10) no . 2_656
C11 C4 3.570(10) no . 2_646
C15 C2 3.582(12) no . 1_455
C20 C1 3.592(6) no . 4_555
C20 C3 3.508(5) no . 4_555
Br1 H20C 3.0354 no . .
Br1 H22C 2.8417 no . .
Br2 H20A 3.0057 no . .
Br2 H21C 2.7854 no . .
Fe1 H20A 3.1458 no . .
Fe1 H20C 3.2078 no . .
Fe1 H21A 3.3767 no . .
Fe1 H21C 3.1220 no . .
Fe1 H22B 3.4385 no . .
Fe1 H22C 3.1336 no . .
N1 H3 3.5442 no . .
N1 H7 3.3522 no . .
N1 H21A 2.9115 no . .
N1 H21C 3.3871 no . .
N1 H22B 2.8987 no . .
N1 H22C 3.3104 no . .
C1 H3 2.6510 no . .
C1 H7 2.5846 no . .
C1 H22B 3.1037 no . .
C2 H4 3.2560 no . .
C2 H6 3.2538 no . .
C3 H5 3.2661 no . .
C3 H7 3.2889 no . .
C4 H6 3.2707 no . .
C5 H3 3.2730 no . .
C5 H7 3.2585 no . .
C6 H4 3.2692 no . .
C7 H3 3.2909 no . .
C7 H5 3.2538 no . .
C8 H20A 2.7483 no . .
C8 H20B 2.5912 no . .
C8 H20C 3.2804 no . .
C9 H20A 3.3615 no . .
C9 H21A 3.2536 no . .
C9 H21B 2.5070 no . .
C9 H21C 2.5120 no . .
C10 H20A 2.4764 no . .
C10 H20B 2.5993 no . .
C10 H20C 3.2501 no . .
C10 H21C 3.5425 no . .
C11 H21A 3.2566 no . .
C11 H21B 2.5777 no . .
C11 H21C 2.9196 no . .
C12 H21A 2.5766 no . .
C12 H21B 2.5744 no . .
C12 H21C 3.1954 no . .
C13 H21A 3.1705 no . .
C13 H22A 2.9151 no . .
C13 H22B 2.4563 no . .
C13 H22C 3.3355 no . .
C14 H21A 2.4369 no . .
C14 H21B 2.8777 no . .
C14 H21C 3.3132 no . .
C14 H22B 3.2210 no . .
C15 H22A 2.5824 no . .
C15 H22B 2.5756 no . .
C15 H22C 3.1760 no . .
C16 H20C 3.3398 no . .
C16 H22A 2.4821 no . .
C16 H22B 3.2753 no . .
C16 H22C 2.5170 no . .
C17 H20A 3.2748 no . .
C17 H20B 2.6041 no . .
C17 H20C 2.7127 no . .
C18 H22A 2.5489 no . .
C18 H22B 3.2549 no . .
C18 H22C 2.9217 no . .
C19 H20A 3.2530 no . .
C19 H20B 2.6700 no . .
C19 H20C 2.4705 no . .
C19 H22C 3.4659 no . .
H3 H4 2.3476 no . .
H4 H5 2.3362 no . .
H5 H6 2.3353 no . .
H6 H7 2.3358 no . .
H7 H22B 3.5493 no . .
H7 H22C 3.4804 no . .
Br1 H3 3.3158 no . 4_555
Br1 H5 3.3801 no . 3_767
Br1 H6 2.9995 no . 3_767
Br1 H21A 3.0790 no . 4_555
Br2 H3 3.2553 no . 4_555
Br2 H4 3.1538 no . 2_746
Br2 H4 3.4658 no . 4_555
Br2 H5 3.3763 no . 2_746
N1 H20C 3.0817 no . 4_554
C1 H20C 2.8778 no . 4_554
C2 H20A 3.4465 no . 4_554
C2 H20C 3.2960 no . 4_554
C3 H20A 2.9429 no . 4_554
C3 H20C 3.2079 no . 4_554
C4 H20B 3.3316 no . 4_654
C5 H21C 3.2900 no . 2_756
C6 H7 3.4103 no . 3_767
C6 H21B 3.5656 no . 2_656
C6 H22A 3.4286 no . 1_655
C7 H6 3.5660 no . 3_767
C7 H22A 3.3297 no . 1_655
C7 H22A 3.4706 no . 3_667
C8 H4 3.0787 no . 4_455
C9 H20A 3.0344 no . 3_657
C10 H4 3.3476 no . 4_455
C11 H4 3.4743 no . 2_646
C16 H6 3.4923 no . 3_667
C16 H21A 3.3826 no . 4_555
C17 H3 3.4002 no . 4_455
C17 H4 3.5393 no . 4_455
C19 H21A 3.3925 no . 4_555
C20 H3 3.1591 no . 4_555
C21 H5 3.2914 no . 2_746
H3 Br1 3.3158 no . 4_554
H3 Br2 3.2553 no . 4_554
H3 C17 3.4002 no . 4_654
H3 C20 3.1591 no . 4_554
H3 H20A 2.6533 no . 4_554
H3 H20C 2.7760 no . 4_554
H4 Br2 3.1538 no . 2_756
H4 Br2 3.4658 no . 4_554
H4 C8 3.0787 no . 4_654
H4 C10 3.3476 no . 4_654
H4 C11 3.4743 no . 2_656
H4 C17 3.5393 no . 4_654
H4 H20B 3.0261 no . 4_654
H4 H21C 3.5249 no . 2_756
H5 Br1 3.3801 no . 3_767
H5 Br2 3.3763 no . 2_756
H5 C21 3.2914 no . 2_756
H5 H21A 3.3059 no . 2_756
H5 H21C 2.5160 no . 2_756
H6 Br1 2.9995 no . 3_767
H6 C7 3.5660 no . 3_767
H6 C16 3.4923 no . 3_667
H6 H7 2.7909 no . 3_767
H6 H22A 3.5290 no . 1_655
H6 H22A 3.1264 no . 3_667
H7 C6 3.4103 no . 3_767
H7 H6 2.7909 no . 3_767
H7 H7 3.2489 no . 3_767
H7 H22A 3.3696 no . 1_655
H7 H22A 2.8609 no . 3_667
H20A C2 3.4465 no . 4_555
H20A C3 2.9429 no . 4_555
H20A C9 3.0344 no . 3_657
H20A H3 2.6533 no . 4_555
H20B C4 3.3316 no . 4_455
H20B H4 3.0261 no . 4_455
H20B H21C 3.4139 no . 3_657
H20B H22B 3.4490 no . 4_555
H20C N1 3.0817 no . 4_555
H20C C1 2.8778 no . 4_555
H20C C2 3.2960 no . 4_555
H20C C3 3.2079 no . 4_555
H20C H3 2.7760 no . 4_555
H20C H21A 3.0408 no . 4_555
H21A Br1 3.0790 no . 4_554
H21A C16 3.3826 no . 4_554
H21A C19 3.3925 no . 4_554
H21A H5 3.3059 no . 2_746
H21A H20C 3.0408 no . 4_554
H21B C6 3.5656 no . 2_646
H21C C5 3.2900 no . 2_746
H21C H4 3.5249 no . 2_746
H21C H5 2.5160 no . 2_746
H21C H20B 3.4139 no . 3_657
H22A C6 3.4286 no . 1_455
H22A C7 3.3297 no . 1_455
H22A C7 3.4706 no . 3_667
H22A H6 3.5290 no . 1_455
H22A H6 3.1264 no . 3_667
H22A H7 3.3696 no . 1_455
H22A H7 2.8609 no . 3_667
H22B H20B 3.4490 no . 4_554

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_n0fp46-crystal-2
_database_code_depnum_ccdc_archive 'CCDC 1434140'
_audit_update_record             
;
2015-10-29 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C11 H24 Br2 Fe N4'
_chemical_formula_moiety         'C11 H24 Br2 Fe N4'
_chemical_formula_weight         427.99
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 1/2+X,1/2-Y,+Z
4 -X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   16.3535(18)
_cell_length_b                   12.5257(13)
_cell_length_c                   7.6117(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1559.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4568
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      30.54
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            pink-red
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856.00
_exptl_absorpt_coefficient_mu    6.097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_T_max  0.543

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            8301
_diffrn_reflns_av_R_equivalents  0.1235
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2810
_reflns_number_gt                2712
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1631
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2810
_refine_ls_number_parameters     163
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1366P)²+9.6946P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.300
_refine_diff_density_min         -2.140
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  894 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.01(3)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.95004(5) 0.62272(6) 0.31676(12) 0.0196(3) Uani 1.0 4 d . . .
Br2 Br 0.89758(5) 0.91545(6) 0.33886(13) 0.0205(3) Uani 1.0 4 d . . .
Fe1 Fe 0.86807(7) 0.74335(9) 0.51961(17) 0.0142(3) Uani 1.0 4 d . . .
N1 N 0.7505(4) 0.7114(6) 0.3752(11) 0.0221(17) Uani 1.0 4 d . . .
N2 N 0.9648(4) 0.7647(6) 0.7268(10) 0.0157(14) Uani 1.0 4 d . . .
N3 N 0.7991(4) 0.8376(5) 0.7298(10) 0.0157(14) Uani 1.0 4 d . . .
N4 N 0.8345(5) 0.6129(5) 0.7144(11) 0.0168(15) Uani 1.0 4 d . . .
C1 C 0.6913(6) 0.6998(7) 0.2972(12) 0.0216(19) Uani 1.0 4 d . . .
C2 C 0.6159(6) 0.6863(8) 0.1966(15) 0.026(2) Uani 1.0 4 d . . .
C3 C 0.9375(5) 0.8379(7) 0.8692(12) 0.0175(17) Uani 1.0 4 d . . .
C4 C 0.8653(5) 0.9051(6) 0.8082(14) 0.0193(18) Uani 1.0 4 d . . .
C5 C 0.7642(5) 0.7643(7) 0.8628(13) 0.0210(19) Uani 1.0 4 d . . .
C6 C 0.7563(5) 0.6514(6) 0.7913(12) 0.0187(18) Uani 1.0 4 d . . .
C7 C 0.8993(5) 0.6036(7) 0.8548(13) 0.0159(16) Uani 1.0 4 d . . .
C8 C 0.9789(5) 0.6541(7) 0.7924(13) 0.0206(19) Uani 1.0 4 d . . .
C9 C 1.0420(5) 0.8041(8) 0.6496(13) 0.0209(18) Uani 1.0 4 d . . .
C10 C 0.7355(6) 0.9074(7) 0.6525(14) 0.0224(18) Uani 1.0 4 d . . .
C11 C 0.8209(6) 0.5092(7) 0.6315(15) 0.025(2) Uani 1.0 4 d . . .
H2A H 0.6265 0.6406 0.0946 0.0307 Uiso 1.0 4 calc R . .
H2B H 0.5964 0.7562 0.1566 0.0307 Uiso 1.0 4 calc R . .
H2C H 0.5742 0.6530 0.2711 0.0307 Uiso 1.0 4 calc R . .
H3A H 0.9832 0.8852 0.9035 0.0210 Uiso 1.0 4 calc R . .
H3B H 0.9214 0.7956 0.9735 0.0210 Uiso 1.0 4 calc R . .
H4A H 0.8430 0.9453 0.9094 0.0232 Uiso 1.0 4 calc R . .
H4B H 0.8844 0.9575 0.7198 0.0232 Uiso 1.0 4 calc R . .
H5A H 0.7097 0.7905 0.8990 0.0253 Uiso 1.0 4 calc R . .
H5B H 0.7999 0.7636 0.9679 0.0253 Uiso 1.0 4 calc R . .
H6A H 0.7395 0.6029 0.8873 0.0224 Uiso 1.0 4 calc R . .
H6B H 0.7132 0.6498 0.7000 0.0224 Uiso 1.0 4 calc R . .
H7A H 0.9087 0.5274 0.8828 0.0191 Uiso 1.0 4 calc R . .
H7B H 0.8805 0.6398 0.9631 0.0191 Uiso 1.0 4 calc R . .
H8A H 1.0185 0.6559 0.8907 0.0247 Uiso 1.0 4 calc R . .
H8B H 1.0026 0.6101 0.6971 0.0247 Uiso 1.0 4 calc R . .
H9A H 1.0334 0.8754 0.6001 0.0250 Uiso 1.0 4 calc R . .
H9B H 1.0598 0.7553 0.5565 0.0250 Uiso 1.0 4 calc R . .
H9C H 1.0841 0.8076 0.7411 0.0250 Uiso 1.0 4 calc R . .
H10A H 0.6939 0.8633 0.5947 0.0269 Uiso 1.0 4 calc R . .
H10B H 0.7606 0.9552 0.5661 0.0269 Uiso 1.0 4 calc R . .
H10C H 0.7098 0.9498 0.7456 0.0269 Uiso 1.0 4 calc R . .
H11A H 0.8720 0.4841 0.5786 0.0300 Uiso 1.0 4 calc R . .
H11B H 0.7790 0.5162 0.5402 0.0300 Uiso 1.0 4 calc R . .
H11C H 0.8025 0.4578 0.7202 0.0300 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br1 Fe1 2.5424(15) yes . .
Br2 Fe1 2.6024(15) yes . .
Fe1 N1 2.251(8) yes . .
Fe1 N2 2.250(8) yes . .
Fe1 N3 2.287(7) yes . .
Fe1 N4 2.274(8) yes . .
N1 C1 1.145(12) yes . .
N2 C3 1.488(11) yes . .
N2 C8 1.491(11) yes . .
N2 C9 1.478(11) yes . .
N3 C4 1.498(11) yes . .
N3 C5 1.480(12) yes . .
N3 C10 1.480(12) yes . .
N4 C6 1.487(11) yes . .
N4 C7 1.510(12) yes . .
N4 C11 1.461(11) yes . .
C1 C2 1.462(13) yes . .
C3 C4 1.522(12) yes . .
C5 C6 1.521(12) yes . .
C7 C8 1.522(12) yes . .
C2 H2A 0.980 no . .
C2 H2B 0.980 no . .
C2 H2C 0.980 no . .
C3 H3A 0.990 no . .
C3 H3B 0.990 no . .
C4 H4A 0.990 no . .
C4 H4B 0.990 no . .
C5 H5A 0.990 no . .
C5 H5B 0.990 no . .
C6 H6A 0.990 no . .
C6 H6B 0.990 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C8 H8A 0.990 no . .
C8 H8B 0.990 no . .
C9 H9A 0.980 no . .
C9 H9B 0.980 no . .
C9 H9C 0.980 no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C10 H10C 0.980 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Br1 Fe1 Br2 94.21(5) yes . . .
Br1 Fe1 N1 92.8(2) yes . . .
Br1 Fe1 N2 97.23(19) yes . . .
Br1 Fe1 N3 172.80(18) yes . . .
Br1 Fe1 N4 95.52(19) yes . . .
Br2 Fe1 N1 92.7(2) yes . . .
Br2 Fe1 N2 98.15(18) yes . . .
Br2 Fe1 N3 91.93(17) yes . . .
Br2 Fe1 N4 170.0(2) yes . . .
N1 Fe1 N2 164.6(3) yes . . .
N1 Fe1 N3 90.7(3) yes . . .
N1 Fe1 N4 89.1(3) yes . . .
N2 Fe1 N3 78.2(3) yes . . .
N2 Fe1 N4 78.3(3) yes . . .
N3 Fe1 N4 78.2(3) yes . . .
Fe1 N1 C1 176.6(7) yes . . .
Fe1 N2 C3 111.9(5) yes . . .
Fe1 N2 C8 103.5(5) yes . . .
Fe1 N2 C9 111.2(6) yes . . .
C3 N2 C8 112.0(7) yes . . .
C3 N2 C9 109.9(7) yes . . .
C8 N2 C9 108.1(7) yes . . .
Fe1 N3 C4 102.3(5) yes . . .
Fe1 N3 C5 110.4(5) yes . . .
Fe1 N3 C10 111.9(6) yes . . .
C4 N3 C5 110.9(7) yes . . .
C4 N3 C10 109.5(6) yes . . .
C5 N3 C10 111.6(7) yes . . .
Fe1 N4 C6 103.3(5) yes . . .
Fe1 N4 C7 110.3(5) yes . . .
Fe1 N4 C11 113.2(7) yes . . .
C6 N4 C7 110.5(7) yes . . .
C6 N4 C11 109.1(7) yes . . .
C7 N4 C11 110.1(7) yes . . .
N1 C1 C2 179.3(9) yes . . .
N2 C3 C4 110.6(7) yes . . .
N3 C4 C3 111.7(6) yes . . .
N3 C5 C6 111.4(8) yes . . .
N4 C6 C5 111.7(7) yes . . .
N4 C7 C8 110.3(8) yes . . .
N2 C8 C7 111.0(7) yes . . .
C1 C2 H2A 109.477 no . . .
C1 C2 H2B 109.468 no . . .
C1 C2 H2C 109.476 no . . .
H2A C2 H2B 109.470 no . . .
H2A C2 H2C 109.467 no . . .
H2B C2 H2C 109.470 no . . .
N2 C3 H3A 109.546 no . . .
N2 C3 H3B 109.532 no . . .
C4 C3 H3A 109.542 no . . .
C4 C3 H3B 109.531 no . . .
H3A C3 H3B 108.098 no . . .
N3 C4 H4A 109.287 no . . .
N3 C4 H4B 109.283 no . . .
C3 C4 H4A 109.281 no . . .
C3 C4 H4B 109.273 no . . .
H4A C4 H4B 107.937 no . . .
N3 C5 H5A 109.352 no . . .
N3 C5 H5B 109.350 no . . .
C6 C5 H5A 109.348 no . . .
C6 C5 H5B 109.348 no . . .
H5A C5 H5B 107.979 no . . .
N4 C6 H6A 109.285 no . . .
N4 C6 H6B 109.284 no . . .
C5 C6 H6A 109.288 no . . .
C5 C6 H6B 109.290 no . . .
H6A C6 H6B 107.944 no . . .
N4 C7 H7A 109.598 no . . .
N4 C7 H7B 109.595 no . . .
C8 C7 H7A 109.586 no . . .
C8 C7 H7B 109.591 no . . .
H7A C7 H7B 108.128 no . . .
N2 C8 H8A 109.433 no . . .
N2 C8 H8B 109.435 no . . .
C7 C8 H8A 109.436 no . . .
C7 C8 H8B 109.436 no . . .
H8A C8 H8B 108.025 no . . .
N2 C9 H9A 109.477 no . . .
N2 C9 H9B 109.471 no . . .
N2 C9 H9C 109.470 no . . .
H9A C9 H9B 109.470 no . . .
H9A C9 H9C 109.469 no . . .
H9B C9 H9C 109.471 no . . .
N3 C10 H10A 109.467 no . . .
N3 C10 H10B 109.475 no . . .
N3 C10 H10C 109.466 no . . .
H10A C10 H10B 109.468 no . . .
H10A C10 H10C 109.475 no . . .
H10B C10 H10C 109.475 no . . .
N4 C11 H11A 109.476 no . . .
N4 C11 H11B 109.474 no . . .
N4 C11 H11C 109.476 no . . .
H11A C11 H11B 109.468 no . . .
H11A C11 H11C 109.468 no . . .
H11B C11 H11C 109.466 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Br1 Fe1 N2 C3 177.7(4) no . . . .
Br1 Fe1 N2 C8 -61.5(4) no . . . .
Br1 Fe1 N2 C9 54.3(4) no . . . .
Br1 Fe1 N4 C6 -153.0(4) no . . . .
Br1 Fe1 N4 C7 88.8(4) no . . . .
Br1 Fe1 N4 C11 -35.1(4) no . . . .
Br2 Fe1 N2 C3 82.3(4) no . . . .
Br2 Fe1 N2 C8 -156.9(3) no . . . .
Br2 Fe1 N2 C9 -41.0(4) no . . . .
Br2 Fe1 N3 C4 -65.9(3) no . . . .
Br2 Fe1 N3 C5 176.0(4) no . . . .
Br2 Fe1 N3 C10 51.2(4) no . . . .
N1 Fe1 N3 C4 -158.7(4) no . . . .
N1 Fe1 N3 C5 83.3(4) no . . . .
N1 Fe1 N3 C10 -41.6(4) no . . . .
N1 Fe1 N4 C6 -60.3(4) no . . . .
N1 Fe1 N4 C7 -178.5(4) no . . . .
N1 Fe1 N4 C11 57.6(5) no . . . .
N2 Fe1 N3 C4 32.0(4) no . . . .
N2 Fe1 N3 C5 -86.0(4) no . . . .
N2 Fe1 N3 C10 149.1(4) no . . . .
N3 Fe1 N2 C3 -7.9(4) no . . . .
N3 Fe1 N2 C8 112.9(4) no . . . .
N3 Fe1 N2 C9 -131.3(4) no . . . .
N2 Fe1 N4 C6 110.7(4) no . . . .
N2 Fe1 N4 C7 -7.5(4) no . . . .
N2 Fe1 N4 C11 -131.4(5) no . . . .
N4 Fe1 N2 C3 -88.1(4) no . . . .
N4 Fe1 N2 C8 32.6(4) no . . . .
N4 Fe1 N2 C9 148.5(4) no . . . .
N3 Fe1 N4 C6 30.6(4) no . . . .
N3 Fe1 N4 C7 -87.6(4) no . . . .
N3 Fe1 N4 C11 148.4(5) no . . . .
N4 Fe1 N3 C4 112.4(4) no . . . .
N4 Fe1 N3 C5 -5.7(4) no . . . .
N4 Fe1 N3 C10 -130.5(4) no . . . .
Fe1 N2 C3 C4 -18.5(7) no . . . .
Fe1 N2 C8 C7 -55.5(7) no . . . .
C3 N2 C8 C7 65.3(8) no . . . .
C8 N2 C3 C4 -134.1(6) no . . . .
C9 N2 C3 C4 105.6(7) no . . . .
C9 N2 C8 C7 -173.5(7) no . . . .
Fe1 N3 C4 C3 -54.0(7) no . . . .
Fe1 N3 C5 C6 -20.9(7) no . . . .
C4 N3 C5 C6 -133.5(6) no . . . .
C5 N3 C4 C3 63.7(9) no . . . .
C10 N3 C4 C3 -172.8(7) no . . . .
C10 N3 C5 C6 104.2(7) no . . . .
Fe1 N4 C6 C5 -53.3(7) no . . . .
Fe1 N4 C7 C8 -19.5(7) no . . . .
C6 N4 C7 C8 -133.2(6) no . . . .
C7 N4 C6 C5 64.8(8) no . . . .
C11 N4 C6 C5 -174.0(7) no . . . .
C11 N4 C7 C8 106.2(7) no . . . .
N2 C3 C4 N3 50.7(9) no . . . .
N3 C5 C6 N4 51.9(9) no . . . .
N4 C7 C8 N2 51.8(9) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Br1 C11 3.496(10) no . .
Br2 C10 3.569(10) no . .
N1 C6 3.256(13) no . .
N1 C10 3.247(12) no . .
N1 C11 3.399(12) no . .
N2 C5 3.439(11) no . .
N3 C7 3.491(11) no . .
N4 C3 3.488(11) no . .
C3 C5 2.980(12) no . .
C3 C7 3.002(12) no . .
C4 C9 3.378(12) no . .
C5 C7 2.990(12) no . .
C6 C10 3.393(12) no . .
C8 C11 3.386(12) no . .
Br1 H8B 3.0241 no . .
Br1 H9B 3.0516 no . .
Br1 H11A 2.9353 no . .
Br1 H11B 3.5344 no . .
Br2 H4B 2.9547 no . .
Br2 H9A 3.0230 no . .
Br2 H10B 2.8737 no . .
Fe1 H4B 3.0961 no . .
Fe1 H5B 3.5989 no . .
Fe1 H6B 3.1100 no . .
Fe1 H8B 3.0744 no . .
Fe1 H9A 3.2283 no . .
Fe1 H9B 3.1522 no . .
Fe1 H10A 3.2699 no . .
Fe1 H10B 3.2026 no . .
Fe1 H11A 3.2793 no . .
Fe1 H11B 3.1998 no . .
N1 H2A 3.0758 no . .
N1 H2B 3.0709 no . .
N1 H2C 3.0781 no . .
N1 H6B 2.6606 no . .
N1 H10A 2.6951 no . .
N1 H10B 3.3859 no . .
N1 H11B 2.7883 no . .
N2 H4A 3.3188 no . .
N2 H4B 2.7496 no . .
N2 H5B 3.2617 no . .
N2 H7A 3.3295 no . .
N2 H7B 2.7531 no . .
N3 H3A 3.3427 no . .
N3 H3B 2.7782 no . .
N3 H6A 3.3217 no . .
N3 H6B 2.7492 no . .
N3 H7B 3.3261 no . .
N4 H3B 3.3381 no . .
N4 H5A 3.3308 no . .
N4 H5B 2.7586 no . .
N4 H8A 3.3376 no . .
N4 H8B 2.7522 no . .
C1 H6B 3.1501 no . .
C1 H10A 3.0534 no . .
C1 H11B 3.2818 no . .
C3 H5B 2.5483 no . .
C3 H7B 2.7444 no . .
C3 H8A 2.6411 no . .
C3 H8B 3.3150 no . .
C3 H9A 2.6222 no . .
C3 H9B 3.2769 no . .
C3 H9C 2.6166 no . .
C4 H5A 3.0029 no . .
C4 H5B 2.4007 no . .
C4 H7B 3.5344 no . .
C4 H9A 3.1938 no . .
C4 H10A 3.2822 no . .
C4 H10B 2.5929 no . .
C4 H10C 2.6470 no . .
C5 H3B 2.7328 no . .
C5 H4A 2.6318 no . .
C5 H4B 3.3011 no . .
C5 H7B 2.5747 no . .
C5 H10A 2.6501 no . .
C5 H10B 3.2893 no . .
C5 H10C 2.6424 no . .
C6 H3B 3.5316 no . .
C6 H7A 3.0183 no . .
C6 H7B 2.4198 no . .
C6 H10A 3.2132 no . .
C6 H11A 3.2549 no . .
C6 H11B 2.5803 no . .
C6 H11C 2.5971 no . .
C7 H3B 2.5938 no . .
C7 H5B 2.7213 no . .
C7 H6A 2.6257 no . .
C7 H6B 3.3150 no . .
C7 H11A 2.6192 no . .
C7 H11B 3.2868 no . .
C7 H11C 2.6250 no . .
C8 H3A 3.0172 no . .
C8 H3B 2.4340 no . .
C8 H5B 3.4978 no . .
C8 H9A 3.2595 no . .
C8 H9B 2.5662 no . .
C8 H9C 2.6110 no . .
C8 H11A 3.1990 no . .
C9 H3A 2.3857 no . .
C9 H3B 3.1595 no . .
C9 H4B 3.2595 no . .
C9 H8A 2.6384 no . .
C9 H8B 2.5398 no . .
C10 H4A 2.6723 no . .
C10 H4B 2.5658 no . .
C10 H5A 2.4163 no . .
C10 H5B 3.1800 no . .
C10 H6B 3.2667 no . .
C11 H6A 2.6344 no . .
C11 H6B 2.5450 no . .
C11 H7A 2.4022 no . .
C11 H7B 3.1614 no . .
C11 H8B 3.2672 no . .
H3A H4A 2.4141 no . .
H3A H4B 2.3213 no . .
H3A H5B 3.3989 no . .
H3A H7B 3.5323 no . .
H3A H8A 2.9314 no . .
H3A H9A 2.4535 no . .
H3A H9B 3.3456 no . .
H3A H9C 2.2795 no . .
H3B H4A 2.3238 no . .
H3B H4B 2.8651 no . .
H3B H5A 3.5091 no . .
H3B H5B 2.0274 no . .
H3B H7A 3.4355 no . .
H3B H7B 2.0636 no . .
H3B H8A 2.4451 no . .
H3B H8B 3.4040 no . .
H3B H9A 3.5260 no . .
H3B H9C 3.1997 no . .
H4A H5A 2.9191 no . .
H4A H5B 2.4240 no . .
H4A H10A 3.5691 no . .
H4A H10B 2.9427 no . .
H4A H10C 2.5101 no . .
H4B H5B 3.3721 no . .
H4B H9A 2.7971 no . .
H4B H10A 3.4635 no . .
H4B H10B 2.3378 no . .
H4B H10C 2.8627 no . .
H5A H6A 2.4027 no . .
H5A H6B 2.3247 no . .
H5A H7B 3.4069 no . .
H5A H10A 2.5023 no . .
H5A H10B 3.3715 no . .
H5A H10C 2.3109 no . .
H5B H6A 2.3253 no . .
H5B H6B 2.8636 no . .
H5B H7A 3.5136 no . .
H5B H7B 2.0358 no . .
H5B H10A 3.5540 no . .
H5B H10C 3.2352 no . .
H6A H7A 2.9247 no . .
H6A H7B 2.4215 no . .
H6A H11A 3.5262 no . .
H6A H11B 2.9290 no . .
H6A H11C 2.4461 no . .
H6B H7B 3.3927 no . .
H6B H10A 2.8094 no . .
H6B H11A 3.4514 no . .
H6B H11B 2.3324 no . .
H6B H11C 2.8185 no . .
H7A H8A 2.4114 no . .
H7A H8B 2.3297 no . .
H7A H11A 2.4524 no . .
H7A H11B 3.3642 no . .
H7A H11C 2.3035 no . .
H7B H8A 2.3313 no . .
H7B H8B 2.8679 no . .
H7B H11A 3.5199 no . .
H7B H11C 3.2002 no . .
H8A H9A 3.5373 no . .
H8A H9B 2.9118 no . .
H8A H9C 2.4623 no . .
H8B H9A 3.4414 no . .
H8B H9B 2.3086 no . .
H8B H9C 2.8305 no . .
H8B H11A 2.8045 no . .
Br1 H2B 3.0849 no . 3_565
Br1 H2C 3.4829 no . 3_565
Br1 H3B 3.4254 no . 1_554
Br1 H7A 3.5770 no . 1_554
Br1 H7A 3.0203 no . 4_764
Br1 H7B 2.9304 no . 1_554
Br1 H8A 3.4560 no . 1_554
Br1 H8A 3.5722 no . 4_764
Br1 H8B 3.1518 no . 4_764
Br1 H10C 3.4383 no . 2_644
Br2 H2A 3.4492 no . 2_655
Br2 H2C 3.0565 no . 3_565
Br2 H3A 3.2052 no . 4_774
Br2 H3B 3.1845 no . 1_554
Br2 H4A 3.4090 no . 1_554
Br2 H6A 3.2668 no . 2_654
Br2 H9A 3.3820 no . 4_774
Br2 H9C 3.5602 no . 4_774
Br2 H11C 3.4363 no . 2_654
N1 H5B 3.2699 no . 1_554
N1 H9B 3.4344 no . 3_465
N1 H10C 3.4836 no . 2_644
N1 H11C 3.4156 no . 2_654
N3 H11B 3.4950 no . 2_655
C1 H4A 3.3476 no . 2_644
C1 H4B 3.3308 no . 2_644
C1 H5A 3.2508 no . 1_554
C1 H5B 3.1737 no . 1_554
C1 H6A 3.4391 no . 1_554
C1 H9A 3.5882 no . 3_465
C1 H9B 2.9723 no . 3_465
C1 H10C 3.5464 no . 2_644
C1 H11C 3.2853 no . 2_654
C2 H3A 3.2378 no . 3_464
C2 H4A 3.4909 no . 2_644
C2 H4B 2.8717 no . 2_644
C2 H5A 3.0313 no . 1_554
C2 H6A 3.2741 no . 1_554
C2 H8A 3.4447 no . 3_464
C2 H9A 3.4429 no . 3_465
C2 H9B 2.9801 no . 3_465
C2 H9C 3.5066 no . 3_464
C3 H2A 3.5449 no . 3_566
C3 H2B 3.5952 no . 3_566
C4 H2A 3.3709 no . 2_655
C4 H2C 3.2714 no . 2_655
C4 H11B 3.2600 no . 2_655
C5 H2A 3.2543 no . 1_556
C5 H2B 3.5418 no . 1_556
C5 H9C 3.2163 no . 3_465
C5 H11B 3.5040 no . 2_655
C6 H2A 3.1397 no . 1_556
C6 H9C 2.8874 no . 3_465
C6 H10B 3.2392 no . 2_645
C7 H10B 3.5895 no . 2_645
C8 H2B 3.5559 no . 3_566
C9 H2C 2.9776 no . 3_565
C9 H5A 3.5386 no . 3_565
C9 H6B 2.8834 no . 3_565
C9 H10A 3.2775 no . 3_565
C10 H6A 3.1996 no . 2_654
C10 H7A 3.4698 no . 2_654
C10 H9B 3.5971 no . 3_465
C10 H11B 3.2589 no . 2_655
C10 H11C 3.4082 no . 2_654
C11 H2B 3.4508 no . 2_645
C11 H4A 3.2689 no . 2_644
C11 H5A 3.2993 no . 2_644
C11 H10C 3.0716 no . 2_644
H2A Br2 3.4492 no . 2_644
H2A C3 3.5449 no . 3_464
H2A C4 3.3709 no . 2_644
H2A C5 3.2543 no . 1_554
H2A C6 3.1397 no . 1_554
H2A H3A 2.7761 no . 3_464
H2A H3B 3.5690 no . 3_464
H2A H4A 3.4603 no . 2_644
H2A H4B 2.4903 no . 2_644
H2A H5A 2.7560 no . 1_554
H2A H5B 3.3684 no . 1_554
H2A H6A 2.4755 no . 1_554
H2A H6B 3.3234 no . 1_554
H2A H8A 3.4680 no . 3_464
H2A H9C 2.8532 no . 3_464
H2A H10B 2.9746 no . 2_644
H2B Br1 3.0849 no . 3_465
H2B C3 3.5952 no . 3_464
H2B C5 3.5418 no . 1_554
H2B C8 3.5559 no . 3_464
H2B C11 3.4508 no . 2_654
H2B H3A 3.2052 no . 3_464
H2B H3B 3.2487 no . 3_464
H2B H5A 2.7314 no . 1_554
H2B H8A 2.6333 no . 3_464
H2B H9B 3.1056 no . 3_465
H2B H9C 3.2684 no . 3_464
H2B H11A 2.9606 no . 2_654
H2B H11C 3.0564 no . 2_654
H2C Br1 3.4829 no . 3_465
H2C Br2 3.0565 no . 3_465
H2C C4 3.2714 no . 2_644
H2C C9 2.9776 no . 3_465
H2C H3A 3.2046 no . 3_464
H2C H3B 3.4333 no . 3_464
H2C H4A 3.1163 no . 2_644
H2C H4B 2.5715 no . 2_644
H2C H9A 2.6162 no . 3_465
H2C H9B 2.4683 no . 3_465
H3A Br2 3.2052 no . 4_775
H3A C2 3.2378 no . 3_566
H3A H2A 2.7761 no . 3_566
H3A H2B 3.2052 no . 3_566
H3A H2C 3.2046 no . 3_566
H3A H9A 3.3618 no . 4_775
H3B Br1 3.4254 no . 1_556
H3B Br2 3.1845 no . 1_556
H3B H2A 3.5690 no . 3_566
H3B H2B 3.2487 no . 3_566
H3B H2C 3.4333 no . 3_566
H4A Br2 3.4090 no . 1_556
H4A C1 3.3476 no . 2_655
H4A C2 3.4909 no . 2_655
H4A C11 3.2689 no . 2_655
H4A H2A 3.4603 no . 2_655
H4A H2C 3.1163 no . 2_655
H4A H6B 3.5068 no . 2_655
H4A H9A 3.3514 no . 4_775
H4A H11B 2.4006 no . 2_655
H4A H11C 3.3597 no . 2_655
H4B C1 3.3308 no . 2_655
H4B C2 2.8717 no . 2_655
H4B H2A 2.4903 no . 2_655
H4B H2C 2.5715 no . 2_655
H5A C1 3.2508 no . 1_556
H5A C2 3.0313 no . 1_556
H5A C9 3.5386 no . 3_465
H5A C11 3.2993 no . 2_655
H5A H2A 2.7560 no . 1_556
H5A H2B 2.7314 no . 1_556
H5A H8A 3.1986 no . 3_465
H5A H9C 2.6778 no . 3_465
H5A H11A 3.0871 no . 2_655
H5A H11B 3.0296 no . 2_655
H5A H11C 3.2259 no . 2_655
H5B N1 3.2699 no . 1_556
H5B C1 3.1737 no . 1_556
H5B H2A 3.3684 no . 1_556
H5B H11B 3.4607 no . 2_655
H5B H11C 3.5225 no . 2_655
H6A Br2 3.2668 no . 2_645
H6A C1 3.4391 no . 1_556
H6A C2 3.2741 no . 1_556
H6A C10 3.1996 no . 2_645
H6A H2A 2.4755 no . 1_556
H6A H9C 2.9918 no . 3_465
H6A H10A 3.5607 no . 2_645
H6A H10B 2.2961 no . 2_645
H6A H10C 3.4353 no . 2_645
H6B C9 2.8834 no . 3_465
H6B H2A 3.3234 no . 1_556
H6B H4A 3.5068 no . 2_644
H6B H9A 3.0536 no . 3_465
H6B H9B 2.9825 no . 3_465
H6B H9C 2.1990 no . 3_465
H7A Br1 3.5770 no . 1_556
H7A Br1 3.0203 no . 4_765
H7A C10 3.4698 no . 2_645
H7A H8B 3.2853 no . 4_765
H7A H10A 3.1057 no . 2_645
H7A H10B 3.2302 no . 2_645
H7A H10C 3.5120 no . 2_645
H7B Br1 2.9304 no . 1_556
H7B H10B 3.3597 no . 2_645
H7B H10C 3.5321 no . 2_645
H8A Br1 3.4560 no . 1_556
H8A Br1 3.5722 no . 4_765
H8A C2 3.4447 no . 3_566
H8A H2A 3.4680 no . 3_566
H8A H2B 2.6333 no . 3_566
H8A H5A 3.1986 no . 3_565
H8A H10C 3.5728 no . 3_565
H8A H11A 2.8854 no . 4_765
H8B Br1 3.1518 no . 4_765
H8B H7A 3.2853 no . 4_764
H8B H10A 3.2419 no . 3_565
H8B H10C 3.4906 no . 3_565
H9A Br2 3.3820 no . 4_775
H9A C1 3.5882 no . 3_565
H9A C2 3.4429 no . 3_565
H9A H2C 2.6162 no . 3_565
H9A H3A 3.3618 no . 4_774
H9A H4A 3.3514 no . 4_774
H9A H6B 3.0536 no . 3_565
H9B N1 3.4344 no . 3_565
H9B C1 2.9723 no . 3_565
H9B C2 2.9801 no . 3_565
H9B C10 3.5971 no . 3_565
H9B H2B 3.1056 no . 3_565
H9B H2C 2.4683 no . 3_565
H9B H6B 2.9825 no . 3_565
H9B H10A 2.6650 no . 3_565
H9C Br2 3.5602 no . 4_775
H9C C2 3.5066 no . 3_566
H9C C5 3.2163 no . 3_565
H9C C6 2.8874 no . 3_565
H9C H2A 2.8532 no . 3_566
H9C H2B 3.2684 no . 3_566
H9C H5A 2.6778 no . 3_565
H9C H6A 2.9918 no . 3_565
H9C H6B 2.1990 no . 3_565
H9C H10A 3.0084 no . 3_565
H10A C9 3.2775 no . 3_465
H10A H6A 3.5607 no . 2_654
H10A H7A 3.1057 no . 2_654
H10A H8B 3.2419 no . 3_465
H10A H9B 2.6650 no . 3_465
H10A H9C 3.0084 no . 3_465
H10A H11C 3.0868 no . 2_654
H10B C6 3.2392 no . 2_654
H10B C7 3.5895 no . 2_654
H10B H2A 2.9746 no . 2_655
H10B H6A 2.2961 no . 2_654
H10B H7A 3.2302 no . 2_654
H10B H7B 3.3597 no . 2_654
H10B H11C 2.8286 no . 2_654
H10C Br1 3.4383 no . 2_655
H10C N1 3.4836 no . 2_655
H10C C1 3.5464 no . 2_655
H10C C11 3.0716 no . 2_655
H10C H6A 3.4353 no . 2_654
H10C H7A 3.5120 no . 2_654
H10C H7B 3.5321 no . 2_654
H10C H8A 3.5728 no . 3_465
H10C H8B 3.4906 no . 3_465
H10C H11A 2.8984 no . 2_655
H10C H11B 2.3982 no . 2_655
H11A H2B 2.9606 no . 2_645
H11A H5A 3.0871 no . 2_644
H11A H8A 2.8854 no . 4_764
H11A H10C 2.8984 no . 2_644
H11B N3 3.4950 no . 2_644
H11B C4 3.2600 no . 2_644
H11B C5 3.5040 no . 2_644
H11B C10 3.2589 no . 2_644
H11B H4A 2.4006 no . 2_644
H11B H5A 3.0296 no . 2_644
H11B H5B 3.4607 no . 2_644
H11B H10C 2.3982 no . 2_644
H11C Br2 3.4363 no . 2_645
H11C N1 3.4156 no . 2_645
H11C C1 3.2853 no . 2_645
H11C C10 3.4082 no . 2_645
H11C H2B 3.0564 no . 2_645
H11C H4A 3.3597 no . 2_644
H11C H5A 3.2259 no . 2_644
H11C H5B 3.5225 no . 2_644
H11C H10A 3.0868 no . 2_645
H11C H10B 2.8286 no . 2_645

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_n0fp38-Me-Br
_database_code_depnum_ccdc_archive 'CCDC 1434141'
_audit_update_record             
;
2015-10-29 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C27 H63 Br6 Fe3 N9'
_chemical_formula_moiety         'C27 H63 Br6 Fe3 N9'
_chemical_formula_weight         1160.82
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   22.0243(16)
_cell_length_b                   16.0659(11)
_cell_length_c                   23.6931(17)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     8383.6(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    29633
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      30.90
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4608.00
_exptl_absorpt_coefficient_mu    6.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.154
_exptl_absorpt_correction_T_max  0.257

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            76991
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.019
_diffrn_reflns_theta_full        27.480
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             9597
_reflns_number_gt                9154
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1372
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9597
_refine_ls_number_parameters     406
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0464P)²+37.1650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.52
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.09356(3) 0.25897(4) 0.44709(2) 0.02772(14) Uani 1 8 d . . .
Br2 Br -0.03442(3) 0.36274(4) 0.51525(2) 0.02733(14) Uani 1 8 d . . .
Br3 Br 0.25007(3) -0.00141(4) 0.17681(3) 0.03218(15) Uani 1 8 d . . .
Br4 Br -0.01335(3) 0.13580(4) 0.53168(3) 0.03363(15) Uani 1 8 d . . .
Br5 Br 0.15038(3) 0.13925(5) 0.27874(3) 0.03752(17) Uani 1 8 d . . .
Br6 Br 0.31925(3) 0.18147(4) 0.25873(3) 0.03845(17) Uani 1 8 d . . .
Fe1 Fe 0.25139(4) 0.05498(5) 0.28235(3) 0.02157(17) Uani 1 8 d . . .
Fe45 Fe -0.02602(4) 0.23440(5) 0.44472(3) 0.02303(18) Uani 1 8 d . . .
Fe46 Fe 0.05571(4) 0.26869(5) 0.55203(3) 0.02111(17) Uani 1 8 d . . .
N8 N 0.3332(3) -0.0273(3) 0.3060(2) 0.0360(12) Uani 1 8 d . . .
N12 N -0.0406(2) 0.3088(3) 0.3677(2) 0.0277(10) Uani 1 8 d . . .
N14 N -0.0287(2) 0.1321(3) 0.3822(2) 0.0306(11) Uani 1 8 d . . .
N41 N -0.1261(2) 0.2203(4) 0.4369(2) 0.0334(12) Uani 1 8 d . . .
N47 N 0.2605(2) 0.0747(3) 0.3796(2) 0.0256(10) Uani 1 8 d . . .
N48 N 0.2059(3) -0.0597(3) 0.3186(2) 0.0366(13) Uani 1 8 d . . .
N49 N 0.1291(2) 0.1953(3) 0.5916(2) 0.0301(11) Uani 1 8 d . . .
N50 N 0.0270(2) 0.2806(3) 0.6406(2) 0.0248(10) Uani 1 8 d . . .
N51 N 0.1168(2) 0.3712(3) 0.5763(2) 0.0276(10) Uani 1 8 d . . .
C6 C 0.0379(3) 0.3703(4) 0.6523(3) 0.0284(12) Uani 1 8 d . . .
C9 C 0.0672(3) 0.2264(4) 0.6763(3) 0.0311(13) Uani 1 8 d . . .
C10 C -0.0376(3) 0.2609(5) 0.6514(3) 0.0354(14) Uani 1 8 d . . .
C11 C 0.1527(3) 0.1268(4) 0.5554(3) 0.0411(16) Uani 1 8 d . . .
C13 C -0.0097(4) 0.2569(5) 0.3237(3) 0.0417(16) Uani 1 8 d . . .
C15 C 0.2514(4) -0.1279(4) 0.3270(4) 0.058(2) Uani 1 8 d . . .
C16 C 0.0990(3) 0.1592(4) 0.6418(3) 0.0342(14) Uani 1 8 d . . .
C17 C -0.0104(3) 0.3909(4) 0.3684(3) 0.0331(13) Uani 1 8 d . . .
C18 C -0.1434(3) 0.2992(5) 0.4087(3) 0.0453(18) Uani 1 8 d . . .
C19 C 0.2436(3) 0.1595(4) 0.3972(3) 0.0317(13) Uani 1 8 d . . .
C20 C 0.1780(3) 0.3322(4) 0.5749(3) 0.0336(14) Uani 1 8 d . . .
C21 C 0.3263(3) 0.0641(5) 0.3899(3) 0.0384(15) Uani 1 8 d . . .
C22 C 0.1793(3) 0.2524(5) 0.6081(3) 0.0385(15) Uani 1 8 d . . .
C23 C 0.0222(3) 0.0722(4) 0.3879(3) 0.0384(15) Uani 1 8 d . . .
C24 C 0.1009(3) 0.3984(4) 0.6350(3) 0.0291(12) Uani 1 8 d . . .
C25 C 0.1164(3) 0.4432(4) 0.5375(3) 0.0360(14) Uani 1 8 d . . .
C26 C 0.3850(3) -0.0130(5) 0.2673(3) 0.0477(19) Uani 1 8 d . . .
C27 C 0.2241(4) 0.0123(5) 0.4101(3) 0.0433(17) Uani 1 8 d . . .
C28 C -0.1060(3) 0.3176(5) 0.3576(3) 0.0414(16) Uani 1 8 d . . .
C29 C 0.3522(4) -0.0131(5) 0.3654(3) 0.0484(19) Uani 1 8 d . . .
C30 C -0.1579(3) 0.2157(5) 0.4916(3) 0.0445(17) Uani 1 8 d . . .
C31 C -0.1393(3) 0.1474(5) 0.4007(3) 0.0474(18) Uani 1 8 d . . .
C32 C 0.3099(4) -0.1130(4) 0.2975(4) 0.054(2) Uani 1 8 d . . .
C33 C -0.0292(4) 0.1683(5) 0.3250(3) 0.0412(16) Uani 1 8 d . . .
C34 C -0.0866(4) 0.0887(5) 0.3963(3) 0.0475(18) Uani 1 8 d . . .
C35 C 0.1790(4) -0.0308(5) 0.3736(3) 0.0495(19) Uani 1 8 d . . .
C40 C 0.1557(4) -0.0873(5) 0.2821(3) 0.050(2) Uani 1 8 d . . .
H6A H 0.03243 0.38065 0.69323 0.0341 Uiso 1 8 calc R . .
H6B H 0.00735 0.40392 0.63185 0.0341 Uiso 1 8 calc R . .
H9A H 0.0425 0.19969 0.70607 0.0373 Uiso 1 8 calc R . .
H9B H 0.0982 0.26154 0.69495 0.0373 Uiso 1 8 calc R . .
H10A H -0.04673 0.27035 0.6914 0.0425 Uiso 1 8 calc R . .
H10B H -0.04533 0.20244 0.642 0.0425 Uiso 1 8 calc R . .
H10C H -0.06336 0.29674 0.62813 0.0425 Uiso 1 8 calc R . .
H11A H 0.11876 0.09198 0.54268 0.0494 Uiso 1 8 calc R . .
H11B H 0.18127 0.09274 0.57712 0.0494 Uiso 1 8 calc R . .
H11C H 0.17347 0.15041 0.52252 0.0494 Uiso 1 8 calc R . .
H13A H -0.0186 0.28042 0.28598 0.0500 Uiso 1 8 calc R . .
H13B H 0.03475 0.2597 0.3296 0.0500 Uiso 1 8 calc R . .
H15A H 0.25931 -0.13414 0.36789 0.0691 Uiso 1 8 calc R . .
H15B H 0.23375 -0.18082 0.31324 0.0691 Uiso 1 8 calc R . .
H16A H 0.1296 0.13086 0.66561 0.0411 Uiso 1 8 calc R . .
H16B H 0.06888 0.11715 0.62955 0.0411 Uiso 1 8 calc R . .
H17A H -0.02751 0.42501 0.39877 0.0397 Uiso 1 8 calc R . .
H17B H -0.01687 0.41882 0.33208 0.0397 Uiso 1 8 calc R . .
H17C H 0.03324 0.38343 0.37471 0.0397 Uiso 1 8 calc R . .
H18A H -0.13901 0.34559 0.43587 0.0544 Uiso 1 8 calc R . .
H18B H -0.18664 0.29612 0.39751 0.0544 Uiso 1 8 calc R . .
H19A H 0.26671 0.2001 0.37505 0.0381 Uiso 1 8 calc R . .
H19B H 0.25267 0.16674 0.43734 0.0381 Uiso 1 8 calc R . .
H19C H 0.20004 0.16798 0.39078 0.0381 Uiso 1 8 calc R . .
H20A H 0.20813 0.37144 0.59086 0.0404 Uiso 1 8 calc R . .
H20B H 0.18952 0.32066 0.53532 0.0404 Uiso 1 8 calc R . .
H21A H 0.33356 0.06385 0.43113 0.0460 Uiso 1 8 calc R . .
H21B H 0.34811 0.11258 0.3739 0.0460 Uiso 1 8 calc R . .
H22A H 0.21869 0.2242 0.60189 0.0462 Uiso 1 8 calc R . .
H22B H 0.17588 0.26535 0.64884 0.0462 Uiso 1 8 calc R . .
H23A H 0.01587 0.02537 0.3621 0.0461 Uiso 1 8 calc R . .
H23B H 0.02386 0.05165 0.42683 0.0461 Uiso 1 8 calc R . .
H23C H 0.06049 0.10012 0.37863 0.0461 Uiso 1 8 calc R . .
H24A H 0.10313 0.45981 0.63725 0.0349 Uiso 1 8 calc R . .
H24B H 0.13099 0.37519 0.66174 0.0349 Uiso 1 8 calc R . .
H25A H 0.12514 0.42422 0.49908 0.0431 Uiso 1 8 calc R . .
H25B H 0.14731 0.48337 0.54937 0.0431 Uiso 1 8 calc R . .
H25C H 0.0763 0.46973 0.53843 0.0431 Uiso 1 8 calc R . .
H26A H 0.41771 -0.05223 0.27625 0.0573 Uiso 1 8 calc R . .
H26B H 0.39985 0.04412 0.27194 0.0573 Uiso 1 8 calc R . .
H26C H 0.37178 -0.0214 0.22827 0.0573 Uiso 1 8 calc R . .
H27A H 0.20241 0.03999 0.44151 0.0519 Uiso 1 8 calc R . .
H27B H 0.25171 -0.02976 0.4267 0.0519 Uiso 1 8 calc R . .
H28A H -0.11806 0.27935 0.32683 0.0496 Uiso 1 8 calc R . .
H28B H -0.11448 0.37514 0.34495 0.0496 Uiso 1 8 calc R . .
H29A H 0.33935 -0.06122 0.38854 0.0581 Uiso 1 8 calc R . .
H29B H 0.39707 -0.0099 0.36693 0.0581 Uiso 1 8 calc R . .
H30A H -0.20181 0.21469 0.48517 0.0534 Uiso 1 8 calc R . .
H30B H -0.14733 0.26448 0.51445 0.0534 Uiso 1 8 calc R . .
H30C H -0.14558 0.16499 0.51151 0.0534 Uiso 1 8 calc R . .
H31A H -0.15028 0.16701 0.36245 0.0569 Uiso 1 8 calc R . .
H31B H -0.17464 0.11717 0.41635 0.0569 Uiso 1 8 calc R . .
H32A H 0.34037 -0.15331 0.31151 0.0645 Uiso 1 8 calc R . .
H32B H 0.30429 -0.12306 0.25661 0.0645 Uiso 1 8 calc R . .
H33A H -0.07078 0.16407 0.30932 0.0494 Uiso 1 8 calc R . .
H33B H -0.00193 0.13532 0.30039 0.0494 Uiso 1 8 calc R . .
H34A H -0.08169 0.05906 0.43267 0.0570 Uiso 1 8 calc R . .
H34B H -0.09537 0.04669 0.36688 0.0570 Uiso 1 8 calc R . .
H35A H 0.14491 0.00765 0.36564 0.0594 Uiso 1 8 calc R . .
H35B H 0.16243 -0.07942 0.3941 0.0594 Uiso 1 8 calc R . .
H40A H 0.12149 -0.04858 0.28585 0.0603 Uiso 1 8 calc R . .
H40B H 0.14271 -0.14318 0.29348 0.0603 Uiso 1 8 calc R . .
H40C H 0.16931 -0.08843 0.24276 0.0603 Uiso 1 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br1 Fe45 2.6637(11) yes . .
Br1 Fe46 2.6270(9) yes . .
Br2 Fe45 2.6605(10) yes . .
Br2 Fe46 2.6425(11) yes . .
Br3 Fe1 2.6598(10) yes . .
Br4 Fe45 2.6139(10) yes . .
Br4 Fe46 2.6654(11) yes . .
Br5 Fe1 2.6057(11) yes . .
Br6 Fe1 2.5839(11) yes . .
Fe1 N8 2.303(6) yes . .
Fe1 N47 2.334(5) yes . .
Fe1 N48 2.266(6) yes . .
Fe45 N12 2.205(5) yes . .
Fe45 N14 2.214(5) yes . .
Fe45 N41 2.223(5) yes . .
Fe46 N49 2.210(5) yes . .
Fe46 N50 2.199(5) yes . .
Fe46 N51 2.203(5) yes . .
N8 C26 1.481(9) yes . .
N8 C29 1.485(9) yes . .
N8 C32 1.484(9) yes . .
N12 C13 1.499(9) yes . .
N12 C17 1.477(8) yes . .
N12 C28 1.466(8) yes . .
N14 C23 1.482(9) yes . .
N14 C33 1.475(9) yes . .
N14 C34 1.492(9) yes . .
N41 C18 1.483(10) yes . .
N41 C30 1.475(9) yes . .
N41 C31 1.480(10) yes . .
N47 C19 1.472(8) yes . .
N47 C21 1.480(8) yes . .
N47 C27 1.474(9) yes . .
N48 C15 1.497(10) yes . .
N48 C35 1.505(9) yes . .
N48 C40 1.472(10) yes . .
N49 C11 1.490(9) yes . .
N49 C16 1.481(8) yes . .
N49 C22 1.488(8) yes . .
N50 C6 1.488(8) yes . .
N50 C9 1.503(8) yes . .
N50 C10 1.479(8) yes . .
N51 C20 1.487(8) yes . .
N51 C24 1.500(8) yes . .
N51 C25 1.476(8) yes . .
C6 C24 1.515(8) yes . .
C9 C16 1.524(9) yes . .
C13 C33 1.488(10) yes . .
C15 C32 1.485(13) yes . .
C18 C28 1.493(10) yes . .
C20 C22 1.504(10) yes . .
C21 C29 1.484(11) yes . .
C27 C35 1.488(11) yes . .
C31 C34 1.498(11) yes . .
C6 H6A 0.990 no . .
C6 H6B 0.990 no . .
C9 H9A 0.990 no . .
C9 H9B 0.990 no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C10 H10C 0.980 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C13 H13A 0.990 no . .
C13 H13B 0.990 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C20 H20A 0.990 no . .
C20 H20B 0.990 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C23 H23C 0.980 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C25 H25C 0.980 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27A 0.990 no . .
C27 H27B 0.990 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C29 H29A 0.990 no . .
C29 H29B 0.990 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C31 H31A 0.990 no . .
C31 H31B 0.990 no . .
C32 H32A 0.990 no . .
C32 H32B 0.990 no . .
C33 H33A 0.990 no . .
C33 H33B 0.990 no . .
C34 H34A 0.990 no . .
C34 H34B 0.990 no . .
C35 H35A 0.990 no . .
C35 H35B 0.990 no . .
C40 H40A 0.980 no . .
C40 H40B 0.980 no . .
C40 H40C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Fe45 Br1 Fe46 73.44(3) yes . . .
Fe45 Br2 Fe46 73.25(3) yes . . .
Fe45 Br4 Fe46 73.62(3) yes . . .
Br3 Fe1 Br5 97.86(3) yes . . .
Br3 Fe1 Br6 94.05(3) yes . . .
Br3 Fe1 N8 92.39(14) yes . . .
Br3 Fe1 N47 167.19(12) yes . . .
Br3 Fe1 N48 94.26(14) yes . . .
Br5 Fe1 Br6 94.48(3) yes . . .
Br5 Fe1 N8 166.87(14) yes . . .
Br5 Fe1 N47 92.02(12) yes . . .
Br5 Fe1 N48 93.29(15) yes . . .
Br6 Fe1 N8 92.95(14) yes . . .
Br6 Fe1 N47 93.28(12) yes . . .
Br6 Fe1 N48 167.75(15) yes . . .
N8 Fe1 N47 76.74(18) yes . . .
N8 Fe1 N48 77.7(2) yes . . .
N47 Fe1 N48 76.98(18) yes . . .
Br1 Fe45 Br2 86.60(3) yes . . .
Br1 Fe45 Br4 88.15(3) yes . . .
Br1 Fe45 N12 94.65(13) yes . . .
Br1 Fe45 N14 98.64(14) yes . . .
Br1 Fe45 N41 175.54(14) yes . . .
Br2 Fe45 Br4 88.97(3) yes . . .
Br2 Fe45 N12 95.13(13) yes . . .
Br2 Fe45 N14 173.74(14) yes . . .
Br2 Fe45 N41 93.59(15) yes . . .
Br4 Fe45 N12 175.17(14) yes . . .
Br4 Fe45 N14 94.61(14) yes . . .
Br4 Fe45 N41 96.32(14) yes . . .
N12 Fe45 N14 81.09(19) yes . . .
N12 Fe45 N41 80.89(19) yes . . .
N14 Fe45 N41 80.9(2) yes . . .
Br1 Fe46 Br2 87.72(3) yes . . .
Br1 Fe46 Br4 87.84(3) yes . . .
Br1 Fe46 N49 97.91(13) yes . . .
Br1 Fe46 N50 177.65(13) yes . . .
Br1 Fe46 N51 95.58(13) yes . . .
Br2 Fe46 Br4 88.26(3) yes . . .
Br2 Fe46 N49 174.05(13) yes . . .
Br2 Fe46 N50 92.80(13) yes . . .
Br2 Fe46 N51 96.72(13) yes . . .
Br4 Fe46 N49 93.85(14) yes . . .
Br4 Fe46 N50 94.47(13) yes . . .
Br4 Fe46 N51 174.05(13) yes . . .
N49 Fe46 N50 81.50(18) yes . . .
N49 Fe46 N51 80.87(19) yes . . .
N50 Fe46 N51 82.08(18) yes . . .
Fe1 N8 C26 111.3(4) yes . . .
Fe1 N8 C29 111.3(4) yes . . .
Fe1 N8 C32 103.2(5) yes . . .
C26 N8 C29 110.1(6) yes . . .
C26 N8 C32 109.1(6) yes . . .
C29 N8 C32 111.6(6) yes . . .
Fe45 N12 C13 102.0(4) yes . . .
Fe45 N12 C17 114.2(4) yes . . .
Fe45 N12 C28 109.3(4) yes . . .
C13 N12 C17 107.4(5) yes . . .
C13 N12 C28 112.7(5) yes . . .
C17 N12 C28 111.0(5) yes . . .
Fe45 N14 C23 113.6(4) yes . . .
Fe45 N14 C33 108.8(4) yes . . .
Fe45 N14 C34 102.6(4) yes . . .
C23 N14 C33 110.3(5) yes . . .
C23 N14 C34 108.8(5) yes . . .
C33 N14 C34 112.6(5) yes . . .
Fe45 N41 C18 101.9(4) yes . . .
Fe45 N41 C30 113.7(4) yes . . .
Fe45 N41 C31 108.9(4) yes . . .
C18 N41 C30 108.4(5) yes . . .
C18 N41 C31 111.4(5) yes . . .
C30 N41 C31 112.1(6) yes . . .
Fe1 N47 C19 112.5(4) yes . . .
Fe1 N47 C21 103.4(4) yes . . .
Fe1 N47 C27 110.2(4) yes . . .
C19 N47 C21 107.9(5) yes . . .
C19 N47 C27 110.7(5) yes . . .
C21 N47 C27 111.9(5) yes . . .
Fe1 N48 C15 110.5(5) yes . . .
Fe1 N48 C35 104.5(4) yes . . .
Fe1 N48 C40 110.8(4) yes . . .
C15 N48 C35 111.9(6) yes . . .
C15 N48 C40 111.1(6) yes . . .
C35 N48 C40 107.7(6) yes . . .
Fe46 N49 C11 113.9(4) yes . . .
Fe46 N49 C16 102.8(4) yes . . .
Fe46 N49 C22 109.0(4) yes . . .
C11 N49 C16 109.2(5) yes . . .
C11 N49 C22 110.4(5) yes . . .
C16 N49 C22 111.3(5) yes . . .
Fe46 N50 C6 102.5(3) yes . . .
Fe46 N50 C9 108.5(3) yes . . .
Fe46 N50 C10 115.1(4) yes . . .
C6 N50 C9 111.1(4) yes . . .
C6 N50 C10 109.3(5) yes . . .
C9 N50 C10 110.2(5) yes . . .
Fe46 N51 C20 103.5(4) yes . . .
Fe46 N51 C24 108.4(3) yes . . .
Fe46 N51 C25 114.8(4) yes . . .
C20 N51 C24 110.7(5) yes . . .
C20 N51 C25 108.9(5) yes . . .
C24 N51 C25 110.4(5) yes . . .
N50 C6 C24 112.6(5) yes . . .
N50 C9 C16 112.3(5) yes . . .
N12 C13 C33 112.8(6) yes . . .
N48 C15 C32 113.6(6) yes . . .
N49 C16 C9 111.0(5) yes . . .
N41 C18 C28 113.1(6) yes . . .
N51 C20 C22 111.5(5) yes . . .
N47 C21 C29 114.1(6) yes . . .
N49 C22 C20 112.0(5) yes . . .
N51 C24 C6 112.3(5) yes . . .
N47 C27 C35 113.2(6) yes . . .
N12 C28 C18 113.0(6) yes . . .
N8 C29 C21 113.0(6) yes . . .
N41 C31 C34 112.7(6) yes . . .
N8 C32 C15 112.7(6) yes . . .
N14 C33 C13 113.2(6) yes . . .
N14 C34 C31 112.6(6) yes . . .
N48 C35 C27 112.6(6) yes . . .
N50 C6 H6A 109.063 no . . .
N50 C6 H6B 109.067 no . . .
C24 C6 H6A 109.068 no . . .
C24 C6 H6B 109.066 no . . .
H6A C6 H6B 107.816 no . . .
N50 C9 H9A 109.136 no . . .
N50 C9 H9B 109.146 no . . .
C16 C9 H9A 109.132 no . . .
C16 C9 H9B 109.142 no . . .
H9A C9 H9B 107.871 no . . .
N50 C10 H10A 109.473 no . . .
N50 C10 H10B 109.473 no . . .
N50 C10 H10C 109.468 no . . .
H10A C10 H10B 109.476 no . . .
H10A C10 H10C 109.466 no . . .
H10B C10 H10C 109.470 no . . .
N49 C11 H11A 109.476 no . . .
N49 C11 H11B 109.463 no . . .
N49 C11 H11C 109.471 no . . .
H11A C11 H11B 109.473 no . . .
H11A C11 H11C 109.475 no . . .
H11B C11 H11C 109.470 no . . .
N12 C13 H13A 109.017 no . . .
N12 C13 H13B 109.017 no . . .
C33 C13 H13A 109.024 no . . .
C33 C13 H13B 109.034 no . . .
H13A C13 H13B 107.807 no . . .
N48 C15 H15A 108.863 no . . .
N48 C15 H15B 108.843 no . . .
C32 C15 H15A 108.845 no . . .
C32 C15 H15B 108.837 no . . .
H15A C15 H15B 107.701 no . . .
N49 C16 H16A 109.436 no . . .
N49 C16 H16B 109.438 no . . .
C9 C16 H16A 109.438 no . . .
C9 C16 H16B 109.452 no . . .
H16A C16 H16B 108.043 no . . .
N12 C17 H17A 109.466 no . . .
N12 C17 H17B 109.471 no . . .
N12 C17 H17C 109.477 no . . .
H17A C17 H17B 109.469 no . . .
H17A C17 H17C 109.465 no . . .
H17B C17 H17C 109.480 no . . .
N41 C18 H18A 108.958 no . . .
N41 C18 H18B 108.970 no . . .
C28 C18 H18A 108.971 no . . .
C28 C18 H18B 108.964 no . . .
H18A C18 H18B 107.763 no . . .
N47 C19 H19A 109.458 no . . .
N47 C19 H19B 109.477 no . . .
N47 C19 H19C 109.480 no . . .
H19A C19 H19B 109.464 no . . .
H19A C19 H19C 109.470 no . . .
H19B C19 H19C 109.479 no . . .
N51 C20 H20A 109.334 no . . .
N51 C20 H20B 109.332 no . . .
C22 C20 H20A 109.342 no . . .
C22 C20 H20B 109.335 no . . .
H20A C20 H20B 107.974 no . . .
N47 C21 H21A 108.733 no . . .
N47 C21 H21B 108.732 no . . .
C29 C21 H21A 108.741 no . . .
C29 C21 H21B 108.741 no . . .
H21A C21 H21B 107.632 no . . .
N49 C22 H22A 109.211 no . . .
N49 C22 H22B 109.220 no . . .
C20 C22 H22A 109.222 no . . .
C20 C22 H22B 109.222 no . . .
H22A C22 H22B 107.916 no . . .
N14 C23 H23A 109.460 no . . .
N14 C23 H23B 109.473 no . . .
N14 C23 H23C 109.470 no . . .
H23A C23 H23B 109.470 no . . .
H23A C23 H23C 109.478 no . . .
H23B C23 H23C 109.476 no . . .
N51 C24 H24A 109.141 no . . .
N51 C24 H24B 109.138 no . . .
C6 C24 H24A 109.148 no . . .
C6 C24 H24B 109.145 no . . .
H24A C24 H24B 107.869 no . . .
N51 C25 H25A 109.469 no . . .
N51 C25 H25B 109.470 no . . .
N51 C25 H25C 109.474 no . . .
H25A C25 H25B 109.478 no . . .
H25A C25 H25C 109.472 no . . .
H25B C25 H25C 109.464 no . . .
N8 C26 H26A 109.468 no . . .
N8 C26 H26B 109.462 no . . .
N8 C26 H26C 109.469 no . . .
H26A C26 H26B 109.480 no . . .
H26A C26 H26C 109.477 no . . .
H26B C26 H26C 109.471 no . . .
N47 C27 H27A 108.943 no . . .
N47 C27 H27B 108.927 no . . .
C35 C27 H27A 108.948 no . . .
C35 C27 H27B 108.935 no . . .
H27A C27 H27B 107.750 no . . .
N12 C28 H28A 108.970 no . . .
N12 C28 H28B 108.972 no . . .
C18 C28 H28A 108.998 no . . .
C18 C28 H28B 108.991 no . . .
H28A C28 H28B 107.774 no . . .
N8 C29 H29A 108.976 no . . .
N8 C29 H29B 108.982 no . . .
C21 C29 H29A 108.993 no . . .
C21 C29 H29B 108.981 no . . .
H29A C29 H29B 107.765 no . . .
N41 C30 H30A 109.479 no . . .
N41 C30 H30B 109.479 no . . .
N41 C30 H30C 109.482 no . . .
H30A C30 H30B 109.459 no . . .
H30A C30 H30C 109.461 no . . .
H30B C30 H30C 109.468 no . . .
N41 C31 H31A 109.053 no . . .
N41 C31 H31B 109.040 no . . .
C34 C31 H31A 109.065 no . . .
C34 C31 H31B 109.056 no . . .
H31A C31 H31B 107.811 no . . .
N8 C32 H32A 109.061 no . . .
N8 C32 H32B 109.053 no . . .
C15 C32 H32A 109.054 no . . .
C15 C32 H32B 109.058 no . . .
H32A C32 H32B 107.817 no . . .
N14 C33 H33A 108.941 no . . .
N14 C33 H33B 108.945 no . . .
C13 C33 H33A 108.948 no . . .
C13 C33 H33B 108.949 no . . .
H33A C33 H33B 107.748 no . . .
N14 C34 H34A 109.090 no . . .
N14 C34 H34B 109.079 no . . .
C31 C34 H34A 109.084 no . . .
C31 C34 H34B 109.069 no . . .
H34A C34 H34B 107.831 no . . .
N48 C35 H35A 109.074 no . . .
N48 C35 H35B 109.073 no . . .
C27 C35 H35A 109.071 no . . .
C27 C35 H35B 109.071 no . . .
H35A C35 H35B 107.831 no . . .
N48 C40 H40A 109.469 no . . .
N48 C40 H40B 109.474 no . . .
N48 C40 H40C 109.458 no . . .
H40A C40 H40B 109.476 no . . .
H40A C40 H40C 109.477 no . . .
H40B C40 H40C 109.473 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Fe45 Br1 Fe46 Br2 -45.08(3) no . . . .
Fe45 Br1 Fe46 Br4 43.26(3) no . . . .
Fe45 Br1 Fe46 N49 136.86(3) no . . . .
Fe45 Br1 Fe46 N51 -141.62(3) no . . . .
Fe46 Br1 Fe45 Br2 44.75(2) no . . . .
Fe46 Br1 Fe45 Br4 -44.33(2) no . . . .
Fe46 Br1 Fe45 N12 139.62(3) no . . . .
Fe46 Br1 Fe45 N14 -138.71(3) no . . . .
Fe45 Br2 Fe46 Br1 45.21(2) no . . . .
Fe45 Br2 Fe46 Br4 -42.69(2) no . . . .
Fe45 Br2 Fe46 N50 -137.08(3) no . . . .
Fe45 Br2 Fe46 N51 140.57(3) no . . . .
Fe46 Br2 Fe45 Br1 -44.48(2) no . . . .
Fe46 Br2 Fe45 Br4 43.73(3) no . . . .
Fe46 Br2 Fe45 N12 -138.85(4) no . . . .
Fe46 Br2 Fe45 N41 139.99(3) no . . . .
Fe45 Br4 Fe46 Br1 -44.25(3) no . . . .
Fe45 Br4 Fe46 Br2 43.54(3) no . . . .
Fe45 Br4 Fe46 N49 -142.03(3) no . . . .
Fe45 Br4 Fe46 N50 136.21(4) no . . . .
Fe46 Br4 Fe45 Br1 43.48(3) no . . . .
Fe46 Br4 Fe45 Br2 -43.15(3) no . . . .
Fe46 Br4 Fe45 N14 142.00(4) no . . . .
Fe46 Br4 Fe45 N41 -136.65(3) no . . . .
Br3 Fe1 N8 C26 54.9(3) no . . . .
Br3 Fe1 N8 C29 178.2(3) no . . . .
Br3 Fe1 N8 C32 -62.0(3) no . . . .
Br3 Fe1 N48 C15 81.2(3) no . . . .
Br3 Fe1 N48 C35 -158.2(3) no . . . .
Br3 Fe1 N48 C40 -42.4(3) no . . . .
Br5 Fe1 N47 C19 -40.6(3) no . . . .
Br5 Fe1 N47 C21 -156.8(2) no . . . .
Br5 Fe1 N47 C27 83.5(2) no . . . .
Br5 Fe1 N48 C15 179.4(3) no . . . .
Br5 Fe1 N48 C35 -60.0(3) no . . . .
Br5 Fe1 N48 C40 55.8(3) no . . . .
Br6 Fe1 N8 C26 -39.3(3) no . . . .
Br6 Fe1 N8 C29 84.0(3) no . . . .
Br6 Fe1 N8 C32 -156.2(2) no . . . .
Br6 Fe1 N47 C19 54.0(3) no . . . .
Br6 Fe1 N47 C21 -62.2(2) no . . . .
Br6 Fe1 N47 C27 178.1(2) no . . . .
N8 Fe1 N47 C19 146.3(3) no . . . .
N8 Fe1 N47 C21 30.1(2) no . . . .
N8 Fe1 N47 C27 -89.7(3) no . . . .
N47 Fe1 N8 C26 -132.0(3) no . . . .
N47 Fe1 N8 C29 -8.7(3) no . . . .
N47 Fe1 N8 C32 111.2(3) no . . . .
N8 Fe1 N48 C15 -10.3(3) no . . . .
N8 Fe1 N48 C35 110.3(3) no . . . .
N8 Fe1 N48 C40 -133.9(3) no . . . .
N48 Fe1 N8 C26 148.7(3) no . . . .
N48 Fe1 N8 C29 -88.0(3) no . . . .
N48 Fe1 N8 C32 31.9(3) no . . . .
N47 Fe1 N48 C15 -89.3(3) no . . . .
N47 Fe1 N48 C35 31.3(3) no . . . .
N47 Fe1 N48 C40 147.1(3) no . . . .
N48 Fe1 N47 C19 -133.5(3) no . . . .
N48 Fe1 N47 C21 110.3(3) no . . . .
N48 Fe1 N47 C27 -9.5(3) no . . . .
Br1 Fe45 N12 C13 67.8(2) no . . . .
Br1 Fe45 N12 C17 -47.8(3) no . . . .
Br1 Fe45 N12 C28 -172.7(2) no . . . .
Br1 Fe45 N14 C23 38.1(3) no . . . .
Br1 Fe45 N14 C33 -85.1(3) no . . . .
Br1 Fe45 N14 C34 155.4(2) no . . . .
Br2 Fe45 N12 C13 154.8(2) no . . . .
Br2 Fe45 N12 C17 39.2(3) no . . . .
Br2 Fe45 N12 C28 -85.8(3) no . . . .
Br2 Fe45 N41 C18 65.2(2) no . . . .
Br2 Fe45 N41 C30 -51.3(3) no . . . .
Br2 Fe45 N41 C31 -177.0(3) no . . . .
Br4 Fe45 N14 C23 -50.7(3) no . . . .
Br4 Fe45 N14 C33 -173.9(2) no . . . .
Br4 Fe45 N14 C34 66.6(2) no . . . .
Br4 Fe45 N41 C18 154.5(2) no . . . .
Br4 Fe45 N41 C30 38.1(3) no . . . .
Br4 Fe45 N41 C31 -87.7(3) no . . . .
N12 Fe45 N14 C23 131.5(3) no . . . .
N12 Fe45 N14 C33 8.3(3) no . . . .
N12 Fe45 N14 C34 -111.2(3) no . . . .
N14 Fe45 N12 C13 -30.3(2) no . . . .
N14 Fe45 N12 C17 -145.8(3) no . . . .
N14 Fe45 N12 C28 89.2(3) no . . . .
N12 Fe45 N41 C18 -29.5(3) no . . . .
N12 Fe45 N41 C30 -145.9(4) no . . . .
N12 Fe45 N41 C31 88.3(3) no . . . .
N41 Fe45 N12 C13 -112.4(3) no . . . .
N41 Fe45 N12 C17 132.0(3) no . . . .
N41 Fe45 N12 C28 7.1(3) no . . . .
N14 Fe45 N41 C18 -111.8(3) no . . . .
N14 Fe45 N41 C30 131.8(4) no . . . .
N14 Fe45 N41 C31 6.0(3) no . . . .
N41 Fe45 N14 C23 -146.4(3) no . . . .
N41 Fe45 N14 C33 90.4(3) no . . . .
N41 Fe45 N14 C34 -29.1(3) no . . . .
Br1 Fe46 N49 C11 -33.5(3) no . . . .
Br1 Fe46 N49 C16 -151.5(2) no . . . .
Br1 Fe46 N49 C22 90.3(3) no . . . .
Br1 Fe46 N51 C20 -68.5(2) no . . . .
Br1 Fe46 N51 C24 173.9(2) no . . . .
Br1 Fe46 N51 C25 50.0(3) no . . . .
Br2 Fe46 N50 C6 -67.0(2) no . . . .
Br2 Fe46 N50 C9 175.4(2) no . . . .
Br2 Fe46 N50 C10 51.5(3) no . . . .
Br2 Fe46 N51 C20 -156.8(2) no . . . .
Br2 Fe46 N51 C24 85.6(2) no . . . .
Br2 Fe46 N51 C25 -38.3(3) no . . . .
Br4 Fe46 N49 C11 54.8(3) no . . . .
Br4 Fe46 N49 C16 -63.1(2) no . . . .
Br4 Fe46 N49 C22 178.7(2) no . . . .
Br4 Fe46 N50 C6 -155.5(2) no . . . .
Br4 Fe46 N50 C9 87.0(2) no . . . .
Br4 Fe46 N50 C10 -36.9(3) no . . . .
N49 Fe46 N50 C6 111.3(3) no . . . .
N49 Fe46 N50 C9 -6.3(3) no . . . .
N49 Fe46 N50 C10 -130.2(3) no . . . .
N50 Fe46 N49 C11 148.8(3) no . . . .
N50 Fe46 N49 C16 30.8(3) no . . . .
N50 Fe46 N49 C22 -87.4(3) no . . . .
N49 Fe46 N51 C20 28.7(2) no . . . .
N49 Fe46 N51 C24 -88.9(3) no . . . .
N49 Fe46 N51 C25 147.2(3) no . . . .
N51 Fe46 N49 C11 -127.9(3) no . . . .
N51 Fe46 N49 C16 114.1(3) no . . . .
N51 Fe46 N49 C22 -4.1(3) no . . . .
N50 Fe46 N51 C20 111.3(3) no . . . .
N50 Fe46 N51 C24 -6.3(3) no . . . .
N50 Fe46 N51 C25 -130.2(3) no . . . .
N51 Fe46 N50 C6 29.4(2) no . . . .
N51 Fe46 N50 C9 -88.2(3) no . . . .
N51 Fe46 N50 C10 147.9(3) no . . . .
Fe1 N8 C29 C21 -15.4(7) no . . . .
Fe1 N8 C32 C15 -51.4(6) no . . . .
C26 N8 C29 C21 108.5(6) no . . . .
C26 N8 C32 C15 -169.8(5) no . . . .
C29 N8 C32 C15 68.2(8) no . . . .
C32 N8 C29 C21 -130.2(6) no . . . .
Fe45 N12 C13 C33 50.5(5) no . . . .
Fe45 N12 C28 C18 18.0(6) no . . . .
C17 N12 C13 C33 170.8(5) no . . . .
C13 N12 C28 C18 130.7(5) no . . . .
C28 N12 C13 C33 -66.6(7) no . . . .
C17 N12 C28 C18 -108.8(6) no . . . .
Fe45 N14 C33 C13 17.1(6) no . . . .
Fe45 N14 C34 C31 50.2(6) no . . . .
C23 N14 C33 C13 -108.1(6) no . . . .
C23 N14 C34 C31 170.8(5) no . . . .
C33 N14 C34 C31 -66.6(7) no . . . .
C34 N14 C33 C13 130.1(6) no . . . .
Fe45 N41 C18 C28 49.9(5) no . . . .
Fe45 N41 C31 C34 19.6(6) no . . . .
C30 N41 C18 C28 170.1(5) no . . . .
C18 N41 C31 C34 131.1(5) no . . . .
C31 N41 C18 C28 -66.1(6) no . . . .
C30 N41 C31 C34 -107.1(6) no . . . .
Fe1 N47 C21 C29 -50.8(5) no . . . .
Fe1 N47 C27 C35 -15.6(6) no . . . .
C19 N47 C21 C29 -170.2(4) no . . . .
C19 N47 C27 C35 109.4(6) no . . . .
C21 N47 C27 C35 -130.1(5) no . . . .
C27 N47 C21 C29 67.8(6) no . . . .
Fe1 N48 C15 C32 -14.2(7) no . . . .
Fe1 N48 C35 C27 -52.1(6) no . . . .
C15 N48 C35 C27 67.5(7) no . . . .
C35 N48 C15 C32 -130.3(6) no . . . .
C40 N48 C15 C32 109.2(7) no . . . .
C40 N48 C35 C27 -170.0(5) no . . . .
Fe46 N49 C16 C9 -51.6(5) no . . . .
Fe46 N49 C22 C20 -22.1(6) no . . . .
C11 N49 C16 C9 -172.8(5) no . . . .
C11 N49 C22 C20 103.7(5) no . . . .
C16 N49 C22 C20 -134.9(5) no . . . .
C22 N49 C16 C9 65.0(6) no . . . .
Fe46 N50 C6 C24 -50.0(4) no . . . .
Fe46 N50 C9 C16 -20.0(5) no . . . .
C6 N50 C9 C16 -131.9(5) no . . . .
C9 N50 C6 C24 65.7(5) no . . . .
C10 N50 C6 C24 -172.5(4) no . . . .
C10 N50 C9 C16 106.9(5) no . . . .
Fe46 N51 C20 C22 -50.6(5) no . . . .
Fe46 N51 C24 C6 -18.9(5) no . . . .
C20 N51 C24 C6 -131.7(5) no . . . .
C24 N51 C20 C22 65.4(6) no . . . .
C25 N51 C20 C22 -173.1(4) no . . . .
C25 N51 C24 C6 107.7(5) no . . . .
N50 C6 C24 N51 48.7(6) no . . . .
N50 C9 C16 N49 50.4(6) no . . . .
N12 C13 C33 N14 -47.9(8) no . . . .
N48 C15 C32 N8 46.3(9) no . . . .
N41 C18 C28 N12 -48.5(8) no . . . .
N51 C20 C22 N49 50.9(7) no . . . .
N47 C21 C29 N8 46.9(8) no . . . .
N47 C27 C35 N48 46.8(8) no . . . .
N41 C31 C34 N14 -49.3(8) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Br1 C11 3.576(7) no . .
Br2 C17 3.549(6) no . .
Br3 C40 3.529(8) no . .
Br4 C10 3.517(7) no . .
Br4 C30 3.561(7) no . .
Br5 C19 3.491(6) no . .
Br5 C35 3.593(8) no . .
Br6 C26 3.450(8) no . .
N8 C27 3.502(9) no . .
N12 C31 3.473(9) no . .
N14 C28 3.482(9) no . .
N41 C33 3.504(9) no . .
N47 C15 3.491(9) no . .
N48 C29 3.489(10) no . .
N49 C24 3.476(8) no . .
N50 C22 3.471(8) no . .
N51 C9 3.496(8) no . .
C6 C25 3.429(9) no . .
C9 C22 2.979(9) no . .
C9 C24 3.023(9) no . .
C10 C16 3.430(9) no . .
C11 C20 3.380(10) no . .
C13 C23 3.408(10) no . .
C15 C27 3.051(11) no . .
C15 C29 3.027(12) no . .
C17 C18 3.415(10) no . .
C19 C35 3.417(10) no . .
C21 C26 3.411(10) no . .
C22 C24 2.981(9) no . .
C27 C29 3.042(11) no . .
C28 C31 3.009(11) no . .
C28 C33 3.035(10) no . .
C30 C34 3.424(11) no . .
C31 C33 3.034(11) no . .
C32 C40 3.441(13) no . .
Br1 H11A 3.5546 no . .
Br1 H11C 3.0551 no . .
Br1 H13B 3.0703 no . .
Br1 H17C 2.9503 no . .
Br1 H20B 3.1335 no . .
Br1 H23C 3.1104 no . .
Br1 H25A 3.0082 no . .
Br2 H6B 2.9860 no . .
Br2 H10C 2.9468 no . .
Br2 H17A 2.9394 no . .
Br2 H18A 2.9865 no . .
Br2 H25C 3.0336 no . .
Br2 H30B 2.9456 no . .
Br3 H26C 2.9623 no . .
Br3 H32B 2.9699 no . .
Br3 H40C 2.7495 no . .
Br4 H10B 2.9111 no . .
Br4 H11A 3.0049 no . .
Br4 H16B 2.9575 no . .
Br4 H23B 2.9446 no . .
Br4 H30C 2.9882 no . .
Br4 H34A 3.0477 no . .
Br5 H19A 3.5675 no . .
Br5 H19C 2.9079 no . .
Br5 H35A 2.9536 no . .
Br5 H40A 3.0886 no . .
Br6 H19A 3.0040 no . .
Br6 H21B 3.0125 no . .
Br6 H26B 2.8493 no . .
Br6 H26C 3.5330 no . .
Fe1 H19A 3.2208 no . .
Fe1 H19C 3.3429 no . .
Fe1 H21B 3.1779 no . .
Fe1 H26B 3.2837 no . .
Fe1 H26C 3.1903 no . .
Fe1 H32B 3.1482 no . .
Fe1 H35A 3.1579 no . .
Fe1 H40A 3.3106 no . .
Fe1 H40C 3.0751 no . .
Fe45 H13B 3.0653 no . .
Fe45 H17A 3.2503 no . .
Fe45 H17C 3.1918 no . .
Fe45 H18A 3.0705 no . .
Fe45 H23B 3.1634 no . .
Fe45 H23C 3.2766 no . .
Fe45 H28A 3.5260 no . .
Fe45 H30B 3.1783 no . .
Fe45 H30C 3.2683 no . .
Fe45 H31A 3.5301 no . .
Fe45 H33A 3.5412 no . .
Fe45 H34A 3.0855 no . .
Fe46 H6B 3.0710 no . .
Fe46 H9B 3.5150 no . .
Fe46 H10B 3.2602 no . .
Fe46 H10C 3.2142 no . .
Fe46 H11A 3.1682 no . .
Fe46 H11C 3.2904 no . .
Fe46 H16B 3.0635 no . .
Fe46 H20B 3.0885 no . .
Fe46 H22B 3.5027 no . .
Fe46 H24B 3.5261 no . .
Fe46 H25A 3.1868 no . .
Fe46 H25C 3.2774 no . .
N8 H15A 2.7832 no . .
N8 H15B 3.3032 no . .
N8 H21A 3.3067 no . .
N8 H21B 2.7831 no . .
N8 H27B 3.3766 no . .
N12 H18A 2.7667 no . .
N12 H18B 3.2993 no . .
N12 H31A 3.3230 no . .
N12 H33A 2.7865 no . .
N12 H33B 3.3227 no . .
N14 H13A 3.3053 no . .
N14 H13B 2.7764 no . .
N14 H28A 3.3460 no . .
N14 H31A 2.7762 no . .
N14 H31B 3.3239 no . .
N41 H28A 2.7800 no . .
N41 H28B 3.3161 no . .
N41 H33A 3.3809 no . .
N41 H34A 2.7704 no . .
N41 H34B 3.3145 no . .
N47 H15A 3.3669 no . .
N47 H29A 2.7982 no . .
N47 H29B 3.3143 no . .
N47 H35A 2.7840 no . .
N47 H35B 3.3038 no . .
N48 H27A 3.3250 no . .
N48 H27B 2.7951 no . .
N48 H29A 3.3745 no . .
N48 H32A 3.3258 no . .
N48 H32B 2.8084 no . .
N49 H9A 3.3169 no . .
N49 H9B 2.7553 no . .
N49 H20A 3.3213 no . .
N49 H20B 2.7568 no . .
N49 H24B 3.3335 no . .
N50 H16A 3.3534 no . .
N50 H16B 2.7951 no . .
N50 H22B 3.2944 no . .
N50 H24A 3.3334 no . .
N50 H24B 2.7947 no . .
N51 H6A 3.3401 no . .
N51 H6B 2.7966 no . .
N51 H9B 3.3440 no . .
N51 H22A 3.3144 no . .
N51 H22B 2.7467 no . .
C6 H9A 3.0240 no . .
C6 H9B 2.4159 no . .
C6 H10A 2.6284 no . .
C6 H10B 3.2701 no . .
C6 H10C 2.5883 no . .
C6 H22B 3.4766 no . .
C6 H25C 3.2484 no . .
C9 H6A 2.6251 no . .
C9 H6B 3.3137 no . .
C9 H10A 2.6321 no . .
C9 H10B 2.6369 no . .
C9 H10C 3.2940 no . .
C9 H22B 2.5570 no . .
C9 H24B 2.7935 no . .
C10 H6A 2.6570 no . .
C10 H6B 2.5448 no . .
C10 H9A 2.3978 no . .
C10 H9B 3.1626 no . .
C10 H16B 3.3308 no . .
C11 H16A 2.6615 no . .
C11 H16B 2.5529 no . .
C11 H20B 3.2542 no . .
C11 H22A 2.4041 no . .
C11 H22B 3.1817 no . .
C13 H17A 3.2573 no . .
C13 H17B 2.6136 no . .
C13 H17C 2.5468 no . .
C13 H23C 3.2293 no . .
C13 H28A 2.4148 no . .
C13 H28B 3.0310 no . .
C13 H31A 3.5376 no . .
C15 H27B 2.8400 no . .
C15 H29A 2.6513 no . .
C15 H35A 3.3279 no . .
C15 H35B 2.6400 no . .
C15 H40A 3.2792 no . .
C15 H40B 2.5330 no . .
C15 H40C 2.7657 no . .
C16 H10B 3.2536 no . .
C16 H11A 2.6209 no . .
C16 H11B 2.6021 no . .
C16 H11C 3.2705 no . .
C16 H22A 2.9892 no . .
C16 H22B 2.4094 no . .
C16 H24B 3.5726 no . .
C17 H13A 2.6449 no . .
C17 H13B 2.5054 no . .
C17 H18A 3.3336 no . .
C17 H28A 3.1314 no . .
C17 H28B 2.3723 no . .
C18 H17A 3.2638 no . .
C18 H30A 2.6050 no . .
C18 H30B 2.5693 no . .
C18 H30C 3.2543 no . .
C18 H31A 2.3943 no . .
C18 H31B 3.0101 no . .
C18 H33A 3.5792 no . .
C19 H21A 2.6337 no . .
C19 H21B 2.4846 no . .
C19 H27A 2.3685 no . .
C19 H27B 3.1247 no . .
C19 H35A 3.3507 no . .
C20 H9B 3.5301 no . .
C20 H11C 3.1754 no . .
C20 H24A 3.0168 no . .
C20 H24B 2.4036 no . .
C20 H25A 2.6024 no . .
C20 H25B 2.5928 no . .
C20 H25C 3.2631 no . .
C21 H15A 3.5489 no . .
C21 H19A 2.5731 no . .
C21 H19B 2.5717 no . .
C21 H19C 3.2435 no . .
C21 H26B 3.2459 no . .
C21 H27A 3.0156 no . .
C21 H27B 2.3948 no . .
C22 H9B 2.7284 no . .
C22 H11A 3.2902 no . .
C22 H11B 2.6689 no . .
C22 H11C 2.6106 no . .
C22 H16A 2.6208 no . .
C22 H16B 3.3007 no . .
C22 H24B 2.5760 no . .
C23 H13B 3.3252 no . .
C23 H33A 3.1367 no . .
C23 H33B 2.3687 no . .
C23 H34A 2.5307 no . .
C23 H34B 2.6687 no . .
C24 H9B 2.6178 no . .
C24 H20A 2.6194 no . .
C24 H20B 3.3088 no . .
C24 H22B 2.7209 no . .
C24 H25A 3.2908 no . .
C24 H25B 2.6510 no . .
C24 H25C 2.6159 no . .
C25 H6B 3.3399 no . .
C25 H20A 2.6478 no . .
C25 H20B 2.5445 no . .
C25 H24A 2.3955 no . .
C25 H24B 3.1556 no . .
C26 H21B 3.3324 no . .
C26 H29A 3.1398 no . .
C26 H29B 2.3750 no . .
C26 H32A 2.6729 no . .
C26 H32B 2.5205 no . .
C27 H15A 2.6710 no . .
C27 H19A 3.2680 no . .
C27 H19B 2.6407 no . .
C27 H19C 2.5980 no . .
C27 H21A 2.5979 no . .
C27 H21B 3.2858 no . .
C27 H29A 2.8460 no . .
C28 H13A 2.6341 no . .
C28 H13B 3.3029 no . .
C28 H17A 2.6297 no . .
C28 H17B 2.6194 no . .
C28 H17C 3.2684 no . .
C28 H31A 2.6111 no . .
C28 H33A 2.8270 no . .
C29 H15A 2.8234 no . .
C29 H26A 2.6330 no . .
C29 H26B 2.6161 no . .
C29 H26C 3.2790 no . .
C29 H27B 2.6615 no . .
C29 H32A 2.6018 no . .
C29 H32B 3.2974 no . .
C30 H18A 2.5036 no . .
C30 H18B 2.6530 no . .
C30 H31A 3.1627 no . .
C30 H31B 2.4128 no . .
C30 H34A 3.3315 no . .
C31 H18A 3.2913 no . .
C31 H18B 2.6084 no . .
C31 H28A 2.7886 no . .
C31 H30A 2.6591 no . .
C31 H30B 3.2912 no . .
C31 H30C 2.6440 no . .
C31 H33A 2.6524 no . .
C32 H26A 2.6171 no . .
C32 H26B 3.2664 no . .
C32 H26C 2.5919 no . .
C32 H27B 3.5777 no . .
C32 H29A 2.4013 no . .
C32 H29B 3.0232 no . .
C32 H40C 3.3797 no . .
C33 H23A 2.6514 no . .
C33 H23B 3.2713 no . .
C33 H23C 2.5920 no . .
C33 H28A 2.6489 no . .
C33 H31A 2.8106 no . .
C33 H34A 3.3055 no . .
C33 H34B 2.6314 no . .
C34 H23A 2.6049 no . .
C34 H23B 2.6066 no . .
C34 H23C 3.2715 no . .
C34 H28A 3.5458 no . .
C34 H30C 3.2615 no . .
C34 H33A 2.4160 no . .
C34 H33B 3.0339 no . .
C35 H15A 2.4300 no . .
C35 H15B 3.0510 no . .
C35 H19C 3.2524 no . .
C35 H29A 3.5831 no . .
C35 H40A 2.4505 no . .
C35 H40B 2.7387 no . .
C35 H40C 3.2417 no . .
C40 H15A 3.1478 no . .
C40 H15B 2.4002 no . .
C40 H32B 3.3783 no . .
C40 H35A 2.5095 no . .
C40 H35B 2.6604 no . .
H6A H9A 2.9316 no . .
H6A H9B 2.4004 no . .
H6A H10A 2.4863 no . .
H6A H10B 3.5502 no . .
H6A H10C 2.9406 no . .
H6A H24A 2.4086 no . .
H6A H24B 2.2970 no . .
H6B H9B 3.3869 no . .
H6B H10A 2.8310 no . .
H6B H10B 3.4470 no . .
H6B H10C 2.3234 no . .
H6B H24A 2.2962 no . .
H6B H24B 2.8513 no . .
H6B H25C 2.8850 no . .
H9A H10A 2.2960 no . .
H9A H10B 2.4593 no . .
H9A H10C 3.3581 no . .
H9A H16A 2.4128 no . .
H9A H16B 2.3201 no . .
H9A H22B 3.4031 no . .
H9A H24B 3.5849 no . .
H9B H10A 3.1962 no . .
H9B H10B 3.5310 no . .
H9B H16A 2.3172 no . .
H9B H16B 2.8634 no . .
H9B H22A 3.5019 no . .
H9B H22B 2.0308 no . .
H9B H24A 3.4681 no . .
H9B H24B 2.1153 no . .
H10B H16B 2.8796 no . .
H10C H30B 3.3081 no . .
H11A H16A 2.9884 no . .
H11A H16B 2.3678 no . .
H11A H22A 3.3652 no . .
H11A H23B 3.5103 no . .
H11B H16A 2.4629 no . .
H11B H16B 2.7972 no . .
H11B H22A 2.3419 no . .
H11B H22B 3.2545 no . .
H11C H16A 3.5392 no . .
H11C H16B 3.4673 no . .
H11C H20B 2.7746 no . .
H11C H22A 2.4359 no . .
H11C H22B 3.5171 no . .
H13A H17A 3.5463 no . .
H13A H17B 2.4776 no . .
H13A H17C 2.9090 no . .
H13A H28A 2.3949 no . .
H13A H28B 2.9542 no . .
H13A H33A 2.2629 no . .
H13A H33B 2.3845 no . .
H13B H17A 3.4088 no . .
H13B H17B 2.7984 no . .
H13B H17C 2.2572 no . .
H13B H23C 2.8712 no . .
H13B H28A 3.3809 no . .
H13B H33A 2.8273 no . .
H13B H33B 2.2638 no . .
H15A H27A 3.5269 no . .
H15A H27B 2.1867 no . .
H15A H29A 2.1724 no . .
H15A H32A 2.2509 no . .
H15A H32B 2.8222 no . .
H15A H35A 3.3971 no . .
H15A H35B 2.3898 no . .
H15A H40B 3.1183 no . .
H15B H29A 3.5049 no . .
H15B H32A 2.3898 no . .
H15B H32B 2.2528 no . .
H15B H35B 2.9651 no . .
H15B H40A 3.3238 no . .
H15B H40B 2.1460 no . .
H15B H40C 2.6469 no . .
H16A H22A 2.8945 no . .
H16A H22B 2.4219 no . .
H16B H22B 3.3810 no . .
H17A H18A 2.9037 no . .
H17A H28A 3.5155 no . .
H17A H28B 2.4366 no . .
H17B H28A 3.1628 no . .
H17B H28B 2.2819 no . .
H17C H28B 3.3316 no . .
H18A H28A 2.8319 no . .
H18A H28B 2.2711 no . .
H18A H30A 2.7749 no . .
H18A H30B 2.2799 no . .
H18A H30C 3.4134 no . .
H18A H31A 3.3644 no . .
H18B H28A 2.2712 no . .
H18B H28B 2.3850 no . .
H18B H30A 2.4773 no . .
H18B H30B 2.9470 no . .
H18B H30C 3.5428 no . .
H18B H31A 2.3736 no . .
H18B H31B 2.9214 no . .
H19A H21A 2.9538 no . .
H19A H21B 2.2786 no . .
H19A H27A 3.3319 no . .
H19B H21A 2.4348 no . .
H19B H21B 2.7267 no . .
H19B H27A 2.3199 no . .
H19B H27B 3.1671 no . .
H19C H21A 3.5157 no . .
H19C H21B 3.4040 no . .
H19C H27A 2.3824 no . .
H19C H27B 3.4802 no . .
H19C H35A 2.9093 no . .
H20A H22A 2.3913 no . .
H20A H22B 2.3015 no . .
H20A H24A 2.9277 no . .
H20A H24B 2.3896 no . .
H20A H25A 2.9645 no . .
H20A H25B 2.4483 no . .
H20A H25C 3.5308 no . .
H20B H22A 2.3026 no . .
H20B H22B 2.8485 no . .
H20B H24B 3.3765 no . .
H20B H25A 2.3486 no . .
H20B H25B 2.7944 no . .
H20B H25C 3.4582 no . .
H21A H27A 2.9242 no . .
H21A H27B 2.3500 no . .
H21A H29A 2.2521 no . .
H21A H29B 2.3821 no . .
H21B H26B 2.8886 no . .
H21B H27B 3.3619 no . .
H21B H29A 2.8203 no . .
H21B H29B 2.2499 no . .
H22A H24B 3.4097 no . .
H22B H24A 3.5218 no . .
H22B H24B 2.0457 no . .
H23A H33A 3.1892 no . .
H23A H33B 2.3263 no . .
H23A H34A 2.7759 no . .
H23A H34B 2.4764 no . .
H23B H33B 3.3323 no . .
H23B H34A 2.3318 no . .
H23B H34B 2.9866 no . .
H23C H33A 3.4801 no . .
H23C H33B 2.3762 no . .
H23C H34A 3.4468 no . .
H23C H34B 3.5493 no . .
H24A H25A 3.3584 no . .
H24A H25B 2.3293 no . .
H24A H25C 2.4200 no . .
H24B H25B 3.1997 no . .
H24B H25C 3.5062 no . .
H26A H29A 3.1745 no . .
H26A H29B 2.2989 no . .
H26A H32A 2.4973 no . .
H26A H32B 2.7841 no . .
H26B H29A 3.5031 no . .
H26B H29B 2.4129 no . .
H26B H32A 3.5575 no . .
H26B H32B 3.4315 no . .
H26C H29B 3.3373 no . .
H26C H32A 2.9765 no . .
H26C H32B 2.3082 no . .
H27A H35A 2.2594 no . .
H27A H35B 2.3911 no . .
H27B H29A 2.1906 no . .
H27B H29B 3.5152 no . .
H27B H35A 2.8261 no . .
H27B H35B 2.2582 no . .
H28A H31A 2.1150 no . .
H28A H31B 3.5834 no . .
H28A H33A 2.1649 no . .
H28A H33B 3.5055 no . .
H28B H31A 3.4604 no . .
H29A H32A 2.3495 no . .
H29A H32B 3.3696 no . .
H29B H32A 2.9312 no . .
H30A H31A 3.2139 no . .
H30A H31B 2.3391 no . .
H30B H31B 3.3712 no . .
H30C H31A 3.5334 no . .
H30C H31B 2.4664 no . .
H30C H34A 2.8923 no . .
H31A H33A 2.1570 no . .
H31A H34A 2.8386 no . .
H31A H34B 2.2826 no . .
H31B H33A 3.4973 no . .
H31B H34A 2.2830 no . .
H31B H34B 2.3883 no . .
H32B H40C 3.0422 no . .
H33A H34A 3.3831 no . .
H33A H34B 2.3895 no . .
H33B H34B 2.9571 no . .
H35A H40A 2.1578 no . .
H35A H40B 2.9660 no . .
H35A H40C 3.3388 no . .
H35B H40A 2.7634 no . .
H35B H40B 2.6309 no . .
H35B H40C 3.5918 no . .
Br1 H19C 3.0687 no . .
Br1 H29A 3.5289 no . 2_555
Br2 H21A 3.3852 no . 6_456
Br2 H25C 3.1165 no . 5_566
Br3 H11B 3.1652 no . 4_554
Br3 H16A 3.3792 no . 4_554
Br3 H20A 3.0595 no . 3_554
Br3 H24A 3.4349 no . 3_554
Br3 H24B 3.3344 no . 3_554
Br3 H31B 3.3543 no . 8_555
Br4 H23B 3.1764 no . 5_556
Br5 H6A 3.3099 no . 3_554
Br5 H9B 2.7933 no . 3_554
Br5 H13B 3.4179 no . .
Br5 H22B 3.4838 no . 3_554
Br5 H23C 3.1490 no . .
Br5 H24B 2.8144 no . 3_554
Br5 H32A 3.4280 no . 2_555
Br5 H33B 3.3941 no . .
Br6 H10A 3.2723 no . 6_556
Br6 H15B 2.8152 no . 2_555
Br6 H28A 2.9135 no . 8_555
Br6 H31A 2.9577 no . 8_555
Br6 H33A 2.9230 no . 8_555
Br6 H40B 3.0522 no . 2_555
C6 H17A 3.5118 no . 5_566
C6 H17B 3.4391 no . 5_566
C9 H13A 3.2164 no . 3_555
C10 H13A 3.2826 no . 3_555
C10 H21B 3.2919 no . 6_456
C10 H40B 3.2622 no . 5_556
C11 H27A 3.2283 no . .
C11 H34A 3.3816 no . 5_556
C11 H34B 3.5707 no . 5_556
C13 H9A 3.0946 no . 3_554
C13 H10A 3.2687 no . 3_554
C15 H19A 3.0155 no . 2_545
C16 H26C 3.0843 no . 4_555
C16 H32B 3.5036 no . 4_555
C16 H34B 3.3148 no . 5_556
C17 H6B 3.2966 no . 5_566
C17 H24A 3.1528 no . 5_566
C17 H25C 3.4633 no . 5_566
C17 H26A 3.1248 no . 2_555
C17 H29B 2.9612 no . 2_555
C18 H22A 3.0712 no . 6_456
C19 H11C 3.3505 no . .
C19 H15A 3.3883 no . 2_555
C19 H15B 3.2845 no . 2_555
C19 H30B 3.4138 no . 6_556
C20 H30A 3.0990 no . 6_556
C20 H31B 3.3522 no . 6_556
C21 H10C 3.3292 no . 6_556
C21 H25A 3.5898 no . 2_545
C22 H18B 3.0570 no . 6_556
C22 H30A 3.4671 no . 6_556
C23 H35A 2.9427 no . .
C24 H17A 3.3620 no . 5_566
C24 H17B 3.5578 no . 5_566
C25 H17A 3.2543 no . 5_566
C25 H18A 3.4875 no . 5_566
C25 H21A 3.3661 no . 2_555
C26 H16A 3.0821 no . 4_554
C26 H17B 3.4620 no . 2_545
C26 H17C 3.5330 no . 2_545
C26 H33A 3.5126 no . 8_555
C26 H34B 3.3495 no . 8_555
C28 H24A 3.5790 no . 5_566
C28 H40C 3.1436 no . 7_555
C29 H17C 3.0294 no . 2_545
C29 H25A 3.3619 no . 2_545
C30 H19B 3.2068 no . 6_456
C30 H20B 3.4709 no . 6_456
C30 H35B 3.4844 no . 5_556
C31 H20A 3.3806 no . 6_456
C32 H16A 3.4096 no . 4_554
C33 H6A 3.4931 no . 3_554
C33 H10A 3.3370 no . 3_554
C33 H26B 3.4190 no . 8_455
C34 H11A 3.3192 no . 5_556
C34 H16B 3.3862 no . 5_556
C34 H26C 3.5616 no . 8_455
C35 H23C 3.3539 no . .
C35 H30C 3.5503 no . 5_556
C40 H10B 3.5438 no . 5_556
C40 H28A 3.4554 no . 7_545
C40 H28B 3.2017 no . 7_545
H6A Br5 3.3099 no . 3_555
H6A C33 3.4931 no . 3_555
H6A H13A 3.5761 no . 3_555
H6A H17B 3.2949 no . 5_566
H6A H26B 3.2662 no . 6_456
H6A H33B 2.6617 no . 3_555
H6B C17 3.2966 no . 5_566
H6B H17A 2.8770 no . 5_566
H6B H17B 2.9807 no . 5_566
H6B H17C 3.5349 no . 5_566
H6B H21B 3.5198 no . 6_456
H6B H26B 3.3910 no . 6_456
H6B H29B 2.9663 no . 6_456
H9A C13 3.0946 no . 3_555
H9A H13A 2.3447 no . 3_555
H9A H13B 3.0035 no . 3_555
H9A H26A 3.0241 no . 4_555
H9A H26C 3.4707 no . 4_555
H9B Br5 2.7933 no . 3_555
H9B H13A 3.4240 no . 3_555
H9B H13B 3.4996 no . 3_555
H9B H32A 3.5328 no . 4_555
H9B H32B 3.4200 no . 4_555
H10A Br6 3.2723 no . 6_456
H10A C13 3.2687 no . 3_555
H10A C33 3.3370 no . 3_555
H10A H13A 2.4639 no . 3_555
H10A H21B 3.3609 no . 6_456
H10A H26B 3.3201 no . 6_456
H10A H33A 3.0326 no . 3_555
H10A H33B 3.1526 no . 3_555
H10A H40B 2.9616 no . 5_556
H10B C40 3.5438 no . 5_556
H10B H13A 3.4727 no . 3_555
H10B H35B 3.3600 no . 5_556
H10B H40A 3.4418 no . 5_556
H10B H40B 2.8006 no . 5_556
H10C C21 3.3292 no . 6_456
H10C H21A 3.4845 no . 6_456
H10C H21B 2.4344 no . 6_456
H10C H26B 3.5776 no . 6_456
H10C H29B 3.5357 no . 6_456
H10C H40B 3.5483 no . 5_556
H11A C34 3.3192 no . 5_556
H11A H27A 3.1365 no . .
H11A H34A 2.6260 no . 5_556
H11A H34B 3.1337 no . 5_556
H11B Br3 3.1652 no . 4_555
H11B H18B 3.4660 no . 6_556
H11B H27A 3.3554 no . .
H11B H31B 3.3791 no . 5_556
H11B H34A 3.2881 no . 5_556
H11B H34B 3.2183 no . 5_556
H11C C19 3.3505 no . .
H11C H19B 2.6804 no . .
H11C H19C 3.1882 no . .
H11C H27A 2.6902 no . .
H11C H30A 3.5037 no . 6_556
H13A C9 3.2164 no . 3_554
H13A C10 3.2826 no . 3_554
H13A H6A 3.5761 no . 3_554
H13A H9A 2.3447 no . 3_554
H13A H9B 3.4240 no . 3_554
H13A H10A 2.4639 no . 3_554
H13A H10B 3.4727 no . 3_554
H13A H26A 3.4956 no . 2_555
H13A H40B 3.5387 no . 7_555
H13B Br5 3.4179 no . .
H13B H9A 3.0035 no . 3_554
H13B H9B 3.4996 no . 3_554
H13B H26A 3.4385 no . 2_555
H13B H32A 3.1147 no . 2_555
H15A C19 3.3883 no . 2_545
H15A H19A 2.7293 no . 2_545
H15A H19C 3.3470 no . 2_545
H15B Br6 2.8152 no . 2_545
H15B C19 3.2845 no . 2_545
H15B H19A 2.4093 no . 2_545
H15B H19C 3.3767 no . 2_545
H16A Br3 3.3792 no . 4_555
H16A C26 3.0821 no . 4_555
H16A C32 3.4096 no . 4_555
H16A H26A 3.0908 no . 4_555
H16A H26C 2.3016 no . 4_555
H16A H32A 3.5380 no . 4_555
H16A H32B 2.6047 no . 4_555
H16A H34B 3.0492 no . 5_556
H16B C34 3.3862 no . 5_556
H16B H23A 2.9607 no . 5_556
H16B H26C 3.0895 no . 4_555
H16B H34A 3.2043 no . 5_556
H16B H34B 2.6974 no . 5_556
H17A C6 3.5118 no . 5_566
H17A C24 3.3620 no . 5_566
H17A C25 3.2543 no . 5_566
H17A H6B 2.8770 no . 5_566
H17A H24A 2.6318 no . 5_566
H17A H25B 3.2616 no . 5_566
H17A H25C 2.4957 no . 5_566
H17A H29B 3.1490 no . 2_555
H17B C6 3.4391 no . 5_566
H17B C24 3.5578 no . 5_566
H17B C26 3.4620 no . 2_555
H17B H6A 3.2949 no . 5_566
H17B H6B 2.9807 no . 5_566
H17B H24A 2.8177 no . 5_566
H17B H26A 2.5953 no . 2_555
H17B H26B 3.5672 no . 2_555
H17B H29B 2.9925 no . 2_555
H17C C26 3.5330 no . 2_555
H17C C29 3.0294 no . 2_555
H17C H6B 3.5349 no . 5_566
H17C H26A 2.7708 no . 2_555
H17C H29A 2.9618 no . 2_555
H17C H29B 2.3080 no . 2_555
H17C H32A 3.2155 no . 2_555
H18A C25 3.4875 no . 5_566
H18A H21A 3.5230 no . 6_456
H18A H22A 3.4467 no . 6_456
H18A H25B 2.7761 no . 5_566
H18A H25C 3.3289 no . 5_566
H18B C22 3.0570 no . 6_456
H18B H11B 3.4660 no . 6_456
H18B H20A 3.5629 no . 6_456
H18B H22A 2.1105 no . 6_456
H18B H22B 3.3689 no . 6_456
H19A C15 3.0155 no . 2_555
H19A H15A 2.7293 no . 2_555
H19A H15B 2.4093 no . 2_555
H19A H30B 3.2806 no . 6_556
H19B C30 3.2068 no . 6_556
H19B H11C 2.6804 no . .
H19B H30A 2.8293 no . 6_556
H19B H30B 2.7160 no . 6_556
H19C Br1 3.0687 no . .
H19C H11C 3.1882 no . .
H19C H15A 3.3470 no . 2_555
H19C H15B 3.3767 no . 2_555
H19C H23C 3.2738 no . .
H19C H32A 3.5444 no . 2_555
H20A Br3 3.0595 no . 3_555
H20A C31 3.3806 no . 6_556
H20A H18B 3.5629 no . 6_556
H20A H30A 3.0156 no . 6_556
H20A H31A 3.3660 no . 6_556
H20A H31B 2.5940 no . 6_556
H20B C30 3.4709 no . 6_556
H20B H30A 2.5073 no . 6_556
H20B H31B 3.3555 no . 6_556
H21A Br2 3.3852 no . 6_556
H21A C25 3.3661 no . 2_545
H21A H10C 3.4845 no . 6_556
H21A H18A 3.5230 no . 6_556
H21A H25A 2.9072 no . 2_545
H21A H25B 3.1141 no . 2_545
H21A H25C 3.5624 no . 2_545
H21A H30B 3.0735 no . 6_556
H21B C10 3.2919 no . 6_556
H21B H6B 3.5198 no . 6_556
H21B H10A 3.3609 no . 6_556
H21B H10C 2.4344 no . 6_556
H21B H30B 3.3029 no . 6_556
H22A C18 3.0712 no . 6_556
H22A H18A 3.4467 no . 6_556
H22A H18B 2.1105 no . 6_556
H22A H30A 2.8783 no . 6_556
H22A H31A 3.4780 no . 6_556
H22A H31B 3.4930 no . 6_556
H22B Br5 3.4838 no . 3_555
H22B H18B 3.3689 no . 6_556
H22B H32B 3.4549 no . 4_555
H23A H16B 2.9607 no . 5_556
H23A H35A 2.8575 no . .
H23A H40A 3.1759 no . .
H23B Br4 3.1764 no . 5_556
H23B H35A 3.1160 no . .
H23C Br5 3.1490 no . .
H23C C35 3.3539 no . .
H23C H19C 3.2738 no . .
H23C H27A 3.5948 no . .
H23C H35A 2.3997 no . .
H23C H40A 3.5135 no . .
H24A Br3 3.4349 no . 3_555
H24A C17 3.1528 no . 5_566
H24A C28 3.5790 no . 5_566
H24A H17A 2.6318 no . 5_566
H24A H17B 2.8177 no . 5_566
H24A H28B 2.6966 no . 5_566
H24A H40C 3.5558 no . 3_555
H24B Br3 3.3344 no . 3_555
H24B Br5 2.8144 no . 3_555
H25A C21 3.5898 no . 2_555
H25A C29 3.3619 no . 2_555
H25A H21A 2.9072 no . 2_555
H25A H27B 3.2930 no . 2_555
H25A H29A 2.7433 no . 2_555
H25A H29B 3.3411 no . 2_555
H25B H17A 3.2616 no . 5_566
H25B H18A 2.7761 no . 5_566
H25B H21A 3.1141 no . 2_555
H25B H28B 3.4583 no . 5_566
H25C Br2 3.1165 no . 5_566
H25C C17 3.4633 no . 5_566
H25C H17A 2.4957 no . 5_566
H25C H18A 3.3289 no . 5_566
H25C H21A 3.5624 no . 2_555
H26A C17 3.1248 no . 2_545
H26A H9A 3.0241 no . 4_554
H26A H13A 3.4956 no . 2_545
H26A H13B 3.4385 no . 2_545
H26A H16A 3.0908 no . 4_554
H26A H17B 2.5953 no . 2_545
H26A H17C 2.7708 no . 2_545
H26B C33 3.4190 no . 8_555
H26B H6A 3.2662 no . 6_556
H26B H6B 3.3910 no . 6_556
H26B H10A 3.3201 no . 6_556
H26B H10C 3.5776 no . 6_556
H26B H17B 3.5672 no . 2_545
H26B H33A 2.7998 no . 8_555
H26B H33B 3.1246 no . 8_555
H26B H34B 3.2910 no . 8_555
H26C C16 3.0843 no . 4_554
H26C C34 3.5616 no . 8_555
H26C H9A 3.4707 no . 4_554
H26C H16A 2.3016 no . 4_554
H26C H16B 3.0895 no . 4_554
H26C H33A 3.3575 no . 8_555
H26C H34B 2.6081 no . 8_555
H27A C11 3.2283 no . .
H27A H11A 3.1365 no . .
H27A H11B 3.3554 no . .
H27A H11C 2.6902 no . .
H27A H23C 3.5948 no . .
H27B H25A 3.2930 no . 2_545
H27B H30C 3.5110 no . 5_556
H28A Br6 2.9135 no . 8_455
H28A C40 3.4554 no . 7_555
H28A H40B 3.1574 no . 7_555
H28A H40C 2.9163 no . 7_555
H28B C40 3.2017 no . 7_555
H28B H24A 2.6966 no . 5_566
H28B H25B 3.4583 no . 5_566
H28B H40A 3.3361 no . 7_555
H28B H40B 3.3512 no . 7_555
H28B H40C 2.4737 no . 7_555
H29A Br1 3.5289 no . 2_545
H29A H17C 2.9618 no . 2_545
H29A H25A 2.7433 no . 2_545
H29B C17 2.9612 no . 2_545
H29B H6B 2.9663 no . 6_556
H29B H10C 3.5357 no . 6_556
H29B H17A 3.1490 no . 2_545
H29B H17B 2.9925 no . 2_545
H29B H17C 2.3080 no . 2_545
H29B H25A 3.3411 no . 2_545
H30A C20 3.0990 no . 6_456
H30A C22 3.4671 no . 6_456
H30A H11C 3.5037 no . 6_456
H30A H19B 2.8293 no . 6_456
H30A H20A 3.0156 no . 6_456
H30A H20B 2.5073 no . 6_456
H30A H22A 2.8783 no . 6_456
H30B C19 3.4138 no . 6_456
H30B H19A 3.2806 no . 6_456
H30B H19B 2.7160 no . 6_456
H30B H21A 3.0735 no . 6_456
H30B H21B 3.3029 no . 6_456
H30C C35 3.5503 no . 5_556
H30C H27B 3.5110 no . 5_556
H30C H35B 2.6513 no . 5_556
H31A Br6 2.9577 no . 8_455
H31A H20A 3.3660 no . 6_456
H31A H22A 3.4780 no . 6_456
H31B Br3 3.3543 no . 8_455
H31B C20 3.3522 no . 6_456
H31B H11B 3.3791 no . 5_556
H31B H20A 2.5940 no . 6_456
H31B H20B 3.3555 no . 6_456
H31B H22A 3.4930 no . 6_456
H32A Br5 3.4280 no . 2_545
H32A H9B 3.5328 no . 4_554
H32A H13B 3.1147 no . 2_545
H32A H16A 3.5380 no . 4_554
H32A H17C 3.2155 no . 2_545
H32A H19C 3.5444 no . 2_545
H32B C16 3.5036 no . 4_554
H32B H9B 3.4200 no . 4_554
H32B H16A 2.6047 no . 4_554
H32B H22B 3.4549 no . 4_554
H33A Br6 2.9230 no . 8_455
H33A C26 3.5126 no . 8_455
H33A H10A 3.0326 no . 3_554
H33A H26B 2.7998 no . 8_455
H33A H26C 3.3575 no . 8_455
H33B Br5 3.3941 no . .
H33B H6A 2.6617 no . 3_554
H33B H10A 3.1526 no . 3_554
H33B H26B 3.1246 no . 8_455
H34A C11 3.3816 no . 5_556
H34A H11A 2.6260 no . 5_556
H34A H11B 3.2881 no . 5_556
H34A H16B 3.2043 no . 5_556
H34B C11 3.5707 no . 5_556
H34B C16 3.3148 no . 5_556
H34B C26 3.3495 no . 8_455
H34B H11A 3.1337 no . 5_556
H34B H11B 3.2183 no . 5_556
H34B H16A 3.0492 no . 5_556
H34B H16B 2.6974 no . 5_556
H34B H26B 3.2910 no . 8_455
H34B H26C 2.6081 no . 8_455
H35A C23 2.9427 no . .
H35A H23A 2.8575 no . .
H35A H23B 3.1160 no . .
H35A H23C 2.3997 no . .
H35B C30 3.4844 no . 5_556
H35B H10B 3.3600 no . 5_556
H35B H30C 2.6513 no . 5_556
H40A H10B 3.4418 no . 5_556
H40A H23A 3.1759 no . .
H40A H23C 3.5135 no . .
H40A H28B 3.3361 no . 7_545
H40B Br6 3.0522 no . 2_545
H40B C10 3.2622 no . 5_556
H40B H10A 2.9616 no . 5_556
H40B H10B 2.8006 no . 5_556
H40B H10C 3.5483 no . 5_556
H40B H13A 3.5387 no . 7_545
H40B H28A 3.1574 no . 7_545
H40B H28B 3.3512 no . 7_545
H40C C28 3.1436 no . 7_545
H40C H24A 3.5558 no . 3_554
H40C H28A 2.9163 no . 7_545
H40C H28B 2.4737 no . 7_545

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
