#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:24:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179894 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/90/7019028.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7019028
loop_
_publ_author_name
'Nobbs, James D.'
'Tomov, Atanas K.'
'Cariou, Renan'
'Gibson, Vernon C.'
'White, Andrew J. P.'
'Britovsek, George J. P.'
_publ_section_title
;
 Thio-Pybox and Thio-Phebox complexes of chromium, iron, cobalt and nickel
 and their application in ethylene and butadiene polymerisation catalysis
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              5949
_journal_paper_doi               10.1039/c2dt30324h
_journal_volume                  41
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C19 H27 Br2 Fe N3 S2, 0.33(C4 H8 O)'
_chemical_formula_sum            'C20.33 H29.67 Br2 Fe N3 O0.33 S2'
_chemical_formula_weight         601.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   15.5290(2)
_cell_length_b                   27.9269(4)
_cell_length_c                   17.3305(2)
_cell_measurement_reflns_used    21861
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.3659
_cell_measurement_theta_min      3.7564
_cell_volume                     7515.84(17)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9863
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51745
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         32.38
_diffrn_reflns_theta_min         3.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.972
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Very dark blue'
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             3640
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 5504 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.012(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         12312
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0265P)²+0.6623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                8468
_reflns_number_total             12312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30324h.txt
_cod_data_source_block           '[Fe(L2)Br2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C222(1)
_cod_database_code               7019028
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.31239(3) 0.649002(16) 0.47257(2) 0.02354(10) Uani 1 1 d . . .
Br1 Br 0.24381(2) 0.711437(11) 0.398303(18) 0.03314(8) Uani 1 1 d . . .
Br2 Br 0.28406(2) 0.600696(12) 0.587570(17) 0.03297(8) Uani 1 1 d . . .
N1 N 0.42972(15) 0.62720(9) 0.42565(12) 0.0216(5) Uani 1 1 d . . .
C2 C 0.43277(18) 0.58932(10) 0.37758(15) 0.0193(6) Uani 1 1 d . . .
C3 C 0.5113(2) 0.57249(12) 0.35020(16) 0.0271(7) Uani 1 1 d . . .
H3A H 0.5132 0.5461 0.3156 0.033 Uiso 1 1 calc R . .
C4 C 0.5862(2) 0.59435(13) 0.37369(17) 0.0342(8) Uani 1 1 d . . .
H4A H 0.6402 0.5831 0.3555 0.041 Uiso 1 1 calc R . .
C5 C 0.5826(2) 0.63214(13) 0.42306(17) 0.0323(8) Uani 1 1 d . . .
H5A H 0.6340 0.6470 0.4407 0.039 Uiso 1 1 calc R . .
C6 C 0.50284(19) 0.64850(11) 0.44718(17) 0.0249(6) Uani 1 1 d . . .
C7 C 0.3487(2) 0.56719(10) 0.36223(15) 0.0207(6) Uani 1 1 d . . .
N7 N 0.27937(14) 0.58246(8) 0.39383(13) 0.0201(5) Uani 1 1 d . . .
S8 S 0.34511(6) 0.51499(3) 0.30594(5) 0.03093(18) Uani 1 1 d . . .
C9 C 0.2294(2) 0.51517(11) 0.31446(18) 0.0300(7) Uani 1 1 d . . .
H9A H 0.2027 0.5275 0.2665 0.036 Uiso 1 1 calc R . .
H9B H 0.2078 0.4824 0.3240 0.036 Uiso 1 1 calc R . .
C10 C 0.20763(19) 0.54800(10) 0.38284(15) 0.0211(6) Uani 1 1 d . . .
H10A H 0.2067 0.5272 0.4298 0.025 Uiso 1 1 calc R . .
C11 C 0.11713(19) 0.57058(12) 0.37647(17) 0.0283(7) Uani 1 1 d . . .
C12 C 0.1128(2) 0.60561(13) 0.30927(18) 0.0375(8) Uani 1 1 d . . .
H12A H 0.1269 0.5889 0.2612 0.056 Uiso 1 1 calc R . .
H12B H 0.1541 0.6316 0.3177 0.056 Uiso 1 1 calc R . .
H12C H 0.0545 0.6189 0.3056 0.056 Uiso 1 1 calc R . .
C13 C 0.0530(2) 0.52949(13) 0.3631(2) 0.0451(10) Uani 1 1 d . . .
H13A H 0.0676 0.5128 0.3151 0.068 Uiso 1 1 calc R . .
H13B H -0.0055 0.5425 0.3592 0.068 Uiso 1 1 calc R . .
H13C H 0.0558 0.5070 0.4064 0.068 Uiso 1 1 calc R . .
C14 C 0.0942(2) 0.59635(14) 0.45187(19) 0.0407(9) Uani 1 1 d . . .
H14A H 0.0368 0.6106 0.4473 0.061 Uiso 1 1 calc R . .
H14B H 0.1366 0.6216 0.4620 0.061 Uiso 1 1 calc R . .
H14C H 0.0946 0.5733 0.4945 0.061 Uiso 1 1 calc R . .
C17 C 0.4891(2) 0.69096(12) 0.49765(18) 0.0290(7) Uani 1 1 d . . .
N17 N 0.41500(17) 0.70074(9) 0.52454(13) 0.0270(6) Uani 1 1 d . . .
S18 S 0.57624(7) 0.72764(4) 0.51633(7) 0.0602(3) Uani 1 1 d . . .
C19 C 0.5092(3) 0.76186(15) 0.5801(3) 0.0622(13) Uani 1 1 d . . .
H19A H 0.5239 0.7547 0.6345 0.075 Uiso 1 1 calc R . .
H19B H 0.5176 0.7965 0.5710 0.075 Uiso 1 1 calc R . .
C20 C 0.4158(2) 0.74784(12) 0.56352(18) 0.0315(7) Uani 1 1 d . . .
H20A H 0.3932 0.7716 0.5254 0.038 Uiso 1 1 calc R . .
C21 C 0.3577(2) 0.75144(14) 0.63559(18) 0.0394(9) Uani 1 1 d . . .
C22 C 0.3671(3) 0.80173(16) 0.6694(2) 0.0646(13) Uani 1 1 d . . .
H22A H 0.4267 0.8067 0.6863 0.097 Uiso 1 1 calc R . .
H22B H 0.3283 0.8052 0.7137 0.097 Uiso 1 1 calc R . .
H22C H 0.3523 0.8255 0.6301 0.097 Uiso 1 1 calc R . .
C23 C 0.3814(3) 0.71445(16) 0.6942(2) 0.0626(13) Uani 1 1 d . . .
H23A H 0.3752 0.6825 0.6715 0.094 Uiso 1 1 calc R . .
H23B H 0.3432 0.7173 0.7390 0.094 Uiso 1 1 calc R . .
H23C H 0.4412 0.7193 0.7104 0.094 Uiso 1 1 calc R . .
C24 C 0.2645(3) 0.74420(17) 0.6122(3) 0.0653(13) Uani 1 1 d . . .
H24A H 0.2573 0.7121 0.5904 0.098 Uiso 1 1 calc R . .
H24B H 0.2485 0.7682 0.5734 0.098 Uiso 1 1 calc R . .
H24C H 0.2274 0.7477 0.6576 0.098 Uiso 1 1 calc R . .
Fe' Fe 0.75010(4) 0.5000 0.5000 0.02426(13) Uani 1 2 d S . .
Br1' Br 0.80507(2) 0.552506(12) 0.399792(17) 0.03013(7) Uani 1 1 d . . .
N1' N 0.6164(2) 0.5000 0.5000 0.0235(8) Uani 1 2 d S . .
C2' C 0.5726(2) 0.53015(12) 0.54511(18) 0.0320(8) Uani 1 1 d . . .
C3' C 0.4838(2) 0.53128(14) 0.5452(2) 0.0413(9) Uani 1 1 d . . .
H3'A H 0.4537 0.5537 0.5766 0.050 Uiso 1 1 calc R . .
C4' C 0.4399(3) 0.5000 0.5000 0.0410(13) Uani 1 2 d S . .
H4'A H 0.3787 0.5000 0.5000 0.049 Uiso 1 2 calc SR . .
C7' C 0.6284(2) 0.55970(12) 0.59473(18) 0.0310(7) Uani 1 1 d . . .
N7' N 0.71043(16) 0.55847(8) 0.58850(13) 0.0260(5) Uani 1 1 d . . .
S8' S 0.58267(7) 0.59471(4) 0.66806(6) 0.0553(3) Uani 1 1 d . . .
C9' C 0.6881(3) 0.61966(15) 0.6869(2) 0.0545(11) Uani 1 1 d . . .
H9'A H 0.6939 0.6515 0.6622 0.065 Uiso 1 1 calc R . .
H9'B H 0.6974 0.6233 0.7431 0.065 Uiso 1 1 calc R . .
C10' C 0.7530(2) 0.58478(11) 0.65312(17) 0.0345(8) Uani 1 1 d . . .
H10B H 0.7649 0.5605 0.6942 0.041 Uiso 1 1 calc R . .
C11' C 0.8408(2) 0.60826(12) 0.63324(19) 0.0371(8) Uani 1 1 d . . .
C12' C 0.8311(3) 0.64427(13) 0.5680(2) 0.0565(12) Uani 1 1 d . . .
H12D H 0.8873 0.6586 0.5565 0.085 Uiso 1 1 calc R . .
H12E H 0.7907 0.6694 0.5836 0.085 Uiso 1 1 calc R . .
H12F H 0.8092 0.6280 0.5220 0.085 Uiso 1 1 calc R . .
C13' C 0.8728(3) 0.63360(17) 0.7057(2) 0.0704(14) Uani 1 1 d . . .
H13D H 0.9281 0.6491 0.6949 0.106 Uiso 1 1 calc R . .
H13E H 0.8801 0.6102 0.7473 0.106 Uiso 1 1 calc R . .
H13F H 0.8307 0.6578 0.7215 0.106 Uiso 1 1 calc R . .
C14' C 0.9050(2) 0.57013(13) 0.6106(2) 0.0415(9) Uani 1 1 d . . .
H14D H 0.9601 0.5852 0.5977 0.062 Uiso 1 1 calc R . .
H14E H 0.8834 0.5525 0.5657 0.062 Uiso 1 1 calc R . .
H14F H 0.9132 0.5479 0.6538 0.062 Uiso 1 1 calc R . .
O30 O 0.5000(7) 0.67060(17) 0.2590(6) 0.0394(17) Uiso 0.429(5) 1 d PDU A -1
C31 C 0.5796(7) 0.6979(4) 0.2595(8) 0.052(3) Uiso 0.429(5) 1 d PDU A -1
H31A H 0.6233 0.6821 0.2266 0.062 Uiso 0.429(5) 1 calc PR A -1
H31B H 0.6025 0.7001 0.3127 0.062 Uiso 0.429(5) 1 calc PR A -1
C32 C 0.5597(7) 0.7467(4) 0.2292(9) 0.070(3) Uiso 0.429(5) 1 d PDU A -1
H32A H 0.5949 0.7537 0.1830 0.084 Uiso 0.429(5) 1 calc PR A -1
H32B H 0.5716 0.7713 0.2689 0.084 Uiso 0.429(5) 1 calc PR A -1
C33 C 0.4648(7) 0.7461(4) 0.2089(7) 0.068(3) Uiso 0.429(5) 1 d PDU A -1
H33A H 0.4559 0.7402 0.1531 0.082 Uiso 0.429(5) 1 calc PR A -1
H33B H 0.4365 0.7766 0.2233 0.082 Uiso 0.429(5) 1 calc PR A -1
C34 C 0.4314(7) 0.7045(4) 0.2575(8) 0.047(3) Uiso 0.429(5) 1 d PDU A -1
H34A H 0.4172 0.7154 0.3104 0.056 Uiso 0.429(5) 1 calc PR A -1
H34B H 0.3792 0.6904 0.2339 0.056 Uiso 0.429(5) 1 calc PR A -1
O30A O 0.489(3) 0.6851(12) 0.287(2) 0.051(6) Uiso 0.071(5) 1 d PDU A -2
C31A C 0.565(3) 0.6903(16) 0.240(4) 0.045(7) Uiso 0.071(5) 1 d PDU A -2
H31C H 0.5707 0.6629 0.2044 0.054 Uiso 0.071(5) 1 calc PR A -2
H31D H 0.6174 0.6914 0.2732 0.054 Uiso 0.071(5) 1 calc PR A -2
C32A C 0.556(3) 0.7362(18) 0.196(3) 0.039(6) Uiso 0.071(5) 1 d PDU A -2
H32C H 0.6106 0.7546 0.1967 0.047 Uiso 0.071(5) 1 calc PR A -2
H32D H 0.5403 0.7297 0.1415 0.047 Uiso 0.071(5) 1 calc PR A -2
C33A C 0.486(4) 0.7635(11) 0.236(3) 0.053(7) Uiso 0.071(5) 1 d PDU A -2
H33C H 0.4361 0.7680 0.2007 0.063 Uiso 0.071(5) 1 calc PR A -2
H33D H 0.5069 0.7953 0.2523 0.063 Uiso 0.071(5) 1 calc PR A -2
C34A C 0.461(4) 0.7337(16) 0.304(3) 0.053(7) Uiso 0.071(5) 1 d PDU A -2
H34C H 0.4893 0.7458 0.3514 0.064 Uiso 0.071(5) 1 calc PR A -2
H34D H 0.3977 0.7346 0.3119 0.064 Uiso 0.071(5) 1 calc PR A -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Fe N17 74.61(9) . .
N1 Fe N7 74.62(9) . .
N17 Fe N7 149.21(9) . .
N1 Fe Br1 112.85(6) . .
N17 Fe Br1 93.43(7) . .
N7 Fe Br1 99.47(6) . .
N1 Fe Br2 108.28(6) . .
N17 Fe Br2 98.62(6) . .
N7 Fe Br2 89.87(5) . .
Br1 Fe Br2 138.85(2) . .
C6 N1 C2 119.5(3) . .
C6 N1 Fe 120.2(2) . .
C2 N1 Fe 120.06(19) . .
N1 C2 C3 120.5(3) . .
N1 C2 C7 114.3(2) . .
C3 C2 C7 125.1(3) . .
C4 C3 C2 119.4(3) . .
C5 C4 C3 119.8(3) . .
C4 C5 C6 118.8(3) . .
N1 C6 C5 122.0(3) . .
N1 C6 C17 113.4(3) . .
C5 C6 C17 124.6(3) . .
N7 C7 C2 122.0(3) . .
N7 C7 S8 119.2(2) . .
C2 C7 S8 118.6(2) . .
C7 N7 C10 111.1(2) . .
C7 N7 Fe 109.04(18) . .
C10 N7 Fe 138.35(17) . .
C7 S8 C9 89.08(14) . .
C10 C9 S8 106.5(2) . .
N7 C10 C9 108.7(2) . .
N7 C10 C11 115.3(2) . .
C9 C10 C11 112.9(2) . .
C12 C11 C14 109.9(3) . .
C12 C11 C13 109.6(3) . .
C14 C11 C13 109.2(3) . .
C12 C11 C10 111.0(2) . .
C14 C11 C10 110.0(2) . .
C13 C11 C10 107.2(3) . .
N17 C17 C6 121.0(3) . .
N17 C17 S18 120.9(3) . .
C6 C17 S18 118.1(2) . .
C17 N17 C20 110.6(3) . .
C17 N17 Fe 110.1(2) . .
C20 N17 Fe 137.1(2) . .
C17 S18 C19 88.68(17) . .
C20 C19 S18 107.3(3) . .
N17 C20 C19 108.7(3) . .
N17 C20 C21 115.0(3) . .
C19 C20 C21 112.6(3) . .
C23 C21 C24 108.9(4) . .
C23 C21 C22 110.6(3) . .
C24 C21 C22 108.4(4) . .
C23 C21 C20 111.2(3) . .
C24 C21 C20 109.4(3) . .
C22 C21 C20 108.4(3) . .
N1' Fe' N7' 74.62(6) . 4_566
N1' Fe' N7' 74.62(6) . .
N7' Fe' N7' 149.25(13) 4_566 .
N1' Fe' Br1' 110.585(16) . 4_566
N7' Fe' Br1' 98.11(6) 4_566 4_566
N7' Fe' Br1' 92.60(6) . 4_566
N1' Fe' Br1' 110.585(16) . .
N7' Fe' Br1' 92.60(6) 4_566 .
N7' Fe' Br1' 98.11(6) . .
Br1' Fe' Br1' 138.83(3) 4_566 .
C2' N1' C2' 118.7(4) 4_566 .
C2' N1' Fe' 120.6(2) 4_566 .
C2' N1' Fe' 120.6(2) . .
N1' C2' C3' 121.7(4) . .
N1' C2' C7' 113.3(3) . .
C3' C2' C7' 125.0(3) . .
C4' C3' C2' 119.1(4) . .
C3' C4' C3' 119.8(5) . 4_566
N7' C7' C2' 121.4(3) . .
N7' C7' S8' 118.6(3) . .
C2' C7' S8' 119.8(2) . .
C7' N7' C10' 111.4(3) . .
C7' N7' Fe' 109.8(2) . .
C10' N7' Fe' 136.3(2) . .
C7' S8' C9' 88.81(17) . .
C10' C9' S8' 106.5(3) . .
N7' C10' C9' 108.1(3) . .
N7' C10' C11' 115.5(2) . .
C9' C10' C11' 113.4(3) . .
C14' C11' C12' 109.8(3) . .
C14' C11' C13' 109.0(3) . .
C12' C11' C13' 109.7(3) . .
C14' C11' C10' 109.9(3) . .
C12' C11' C10' 111.0(3) . .
C13' C11' C10' 107.4(3) . .
C34 O30 C31 106.7(6) . .
O30 C31 C32 107.5(7) . .
C31 C32 C33 105.9(7) . .
C32 C33 C34 102.1(7) . .
O30 C34 C33 105.1(8) . .
C31A O30A C34A 105.4(18) . .
O30A C31A C32A 107.2(13) . .
C33A C32A C31A 105.5(9) . .
C32A C33A C34A 105.8(10) . .
O30A C34A C33A 106.3(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe N1 2.086(2) .
Fe N17 2.332(3) .
Fe N7 2.362(2) .
Fe Br1 2.4147(5) .
Fe Br2 2.4466(5) .
N1 C6 1.335(4) .
N1 C2 1.347(4) .
C2 C3 1.390(4) .
C2 C7 1.469(4) .
C3 C4 1.375(5) .
C4 C5 1.360(5) .
C5 C6 1.385(4) .
C6 C17 1.489(4) .
C7 N7 1.281(4) .
C7 S8 1.755(3) .
N7 C10 1.484(4) .
S8 C9 1.803(3) .
C9 C10 1.536(4) .
C10 C11 1.544(4) .
C11 C12 1.523(4) .
C11 C14 1.534(5) .
C11 C13 1.537(4) .
C17 N17 1.272(4) .
C17 S18 1.727(3) .
N17 C20 1.479(4) .
S18 C19 1.794(4) .
C19 C20 1.530(5) .
C20 C21 1.543(5) .
C21 C23 1.494(5) .
C21 C24 1.517(5) .
C21 C22 1.529(5) .
Fe' N1' 2.076(4) .
Fe' N7' 2.323(2) 4_566
Fe' N7' 2.323(2) .
Fe' Br1' 2.4279(4) 4_566
Fe' Br1' 2.4279(4) .
N1' C2' 1.335(4) 4_566
N1' C2' 1.335(4) .
C2' C3' 1.380(5) .
C2' C7' 1.474(5) .
C3' C4' 1.357(5) .
C4' C3' 1.357(5) 4_566
C7' N7' 1.279(4) .
C7' S8' 1.754(3) .
N7' C10' 1.494(4) .
S8' C9' 1.809(5) .
C9' C10' 1.519(5) .
C10' C11' 1.551(5) .
C11' C14' 1.511(5) .
C11' C12' 1.520(5) .
C11' C13' 1.525(5) .
O30 C34 1.427(11) .
O30 C31 1.452(10) .
C31 C32 1.492(11) .
C32 C33 1.515(11) .
C33 C34 1.526(11) .
O30A C31A 1.446(16) .
O30A C34A 1.454(17) .
C31A C32A 1.504(15) .
C32A C33A 1.496(15) .
C33A C34A 1.500(15) .
