#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:26:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179246 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/66/4316659.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_4316659
loop_
_publ_author_name
'Alexander J. Kendall'
'Lev N. Zakharov'
'John D. Gilbertson'
_publ_section_title
;
 Synthesis and Stabilization of a Monomeric Iron(II) Hydroxo Complex via
 Intramolecular Hydrogen Bonding in the Secondary Coordination Sphere
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8656
_journal_page_last               8658
_journal_paper_doi               10.1021/ic101408e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C29 H44 Br2 Fe N4'
_chemical_formula_weight         664.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.508(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9449(15)
_cell_length_b                   12.5788(19)
_cell_length_c                   25.000(4)
_cell_measurement_reflns_used    5875
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.31
_cell_volume                     3084.4(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34009
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    3.103
_exptl_absorpt_correction_T_max  0.7894
_exptl_absorpt_correction_T_min  0.4184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0356
_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)+(0.0434P)²+1.0459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                5833
_reflns_number_total             6729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101408e_si_002_2.cif
_cod_data_source_block           gilbr13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316659
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Fe1 Fe 0.13396(3) 0.09243(2) 0.363494(11) 0.02599(8) Uani 1 1 d . . .
Br1 Br 0.14536(2) 0.224579(19) 0.436201(9) 0.04106(7) Uani 1 1 d . . .
Br2 Br 0.33987(2) 0.003940(18) 0.346997(9) 0.03710(7) Uani 1 1 d . . .
N1 N 0.10911(15) 0.19329(13) 0.28767(6) 0.0256(3) Uani 1 1 d . . .
N2 N -0.07296(15) 0.09878(13) 0.33301(6) 0.0246(3) Uani 1 1 d . . .
N3 N 0.04117(17) -0.02738(14) 0.40883(7) 0.0304(4) Uani 1 1 d . . .
N4 N 0.2565(2) -0.2562(2) 0.47260(11) 0.0668(8) Uani 1 1 d . . .
C1 C -0.0558(2) 0.30054(19) 0.22414(9) 0.0406(5) Uani 1 1 d . . .
H1A H 0.0255 0.3271 0.2110 0.061 Uiso 1 1 calc R . .
H1B H -0.1045 0.3602 0.2374 0.061 Uiso 1 1 calc R . .
H1C H -0.1156 0.2650 0.1944 0.061 Uiso 1 1 calc R . .
C2 C -0.01392(19) 0.22296(15) 0.26947(8) 0.0266(4) Uani 1 1 d . . .
C3 C -0.12091(18) 0.17194(15) 0.29578(7) 0.0251(4) Uani 1 1 d . . .
C4 C -0.26007(19) 0.19250(16) 0.28243(8) 0.0302(4) Uani 1 1 d . . .
H4A H -0.2931 0.2453 0.2563 0.036 Uiso 1 1 calc R . .
C5 C -0.3497(2) 0.13407(17) 0.30814(9) 0.0339(4) Uani 1 1 d . . .
H5A H -0.4450 0.1473 0.3002 0.041 Uiso 1 1 calc R . .
C6 C -0.2993(2) 0.05693(17) 0.34511(8) 0.0321(4) Uani 1 1 d . . .
H6A H -0.3596 0.0150 0.3621 0.039 Uiso 1 1 calc R . .
C7 C -0.15904(19) 0.04099(16) 0.35741(8) 0.0274(4) Uani 1 1 d . . .
C8 C -0.0900(2) -0.03480(16) 0.39900(8) 0.0293(4) Uani 1 1 d . . .
C9 C -0.1776(2) -0.10799(19) 0.42580(9) 0.0413(5) Uani 1 1 d . . .
H9A H -0.1197 -0.1531 0.4520 0.062 Uiso 1 1 calc R . .
H9B H -0.2321 -0.1527 0.3983 0.062 Uiso 1 1 calc R . .
H9C H -0.2385 -0.0659 0.4446 0.062 Uiso 1 1 calc R . .
C10 C 0.1232(2) -0.08895(17) 0.45267(8) 0.0344(4) Uani 1 1 d . . .
H10A H 0.0658 -0.1078 0.4801 0.041 Uiso 1 1 calc R . .
H10B H 0.1996 -0.0444 0.4706 0.041 Uiso 1 1 calc R . .
C11 C 0.1806(2) -0.19110(18) 0.43136(9) 0.0361(5) Uani 1 1 d . . .
H11A H 0.1039 -0.2334 0.4118 0.043 Uiso 1 1 calc R . .
H11B H 0.2403 -0.1714 0.4049 0.043 Uiso 1 1 calc R . .
C12 C 0.1830(2) -0.32399(19) 0.50431(9) 0.0394(5) Uani 1 1 d . . .
H12A H 0.0837 -0.3099 0.4921 0.047 Uiso 1 1 calc R . .
C13 C 0.2135(3) -0.2988(4) 0.56404(12) 0.0863(12) Uani 1 1 d . . .
H13A H 0.1976 -0.2230 0.5696 0.129 Uiso 1 1 calc R . .
H13B H 0.3089 -0.3160 0.5781 0.129 Uiso 1 1 calc R . .
H13C H 0.1538 -0.3410 0.5833 0.129 Uiso 1 1 calc R . .
C14 C 0.2064(4) -0.4406(3) 0.49395(19) 0.0854(11) Uani 1 1 d . . .
H14A H 0.1860 -0.4548 0.4549 0.128 Uiso 1 1 calc R . .
H14B H 0.1466 -0.4839 0.5127 0.128 Uiso 1 1 calc R . .
H14C H 0.3018 -0.4588 0.5076 0.128 Uiso 1 1 calc R . .
C15 C 0.4045(2) -0.2533(2) 0.48224(10) 0.0448(6) Uani 1 1 d . . .
H15A H 0.4359 -0.3030 0.5130 0.054 Uiso 1 1 calc R . .
C16 C 0.4609(3) -0.1442(2) 0.49969(12) 0.0598(7) Uani 1 1 d . . .
H16A H 0.4206 -0.1196 0.5307 0.090 Uiso 1 1 calc R . .
H16B H 0.4382 -0.0940 0.4695 0.090 Uiso 1 1 calc R . .
H16C H 0.5602 -0.1485 0.5101 0.090 Uiso 1 1 calc R . .
C17 C 0.4667(3) -0.2920(3) 0.43420(13) 0.0691(8) Uani 1 1 d . . .
H17A H 0.4301 -0.3624 0.4231 0.104 Uiso 1 1 calc R . .
H17B H 0.5660 -0.2966 0.4446 0.104 Uiso 1 1 calc R . .
H17C H 0.4443 -0.2420 0.4040 0.104 Uiso 1 1 calc R . .
C18 C 0.21855(19) 0.22957(16) 0.26038(8) 0.0284(4) Uani 1 1 d . . .
C19 C 0.2469(2) 0.17057(17) 0.21579(8) 0.0329(4) Uani 1 1 d . . .
C20 C 0.3529(2) 0.2065(2) 0.18969(9) 0.0410(5) Uani 1 1 d . . .
H20A H 0.3746 0.1680 0.1596 0.049 Uiso 1 1 calc R . .
C21 C 0.4260(2) 0.2967(2) 0.20693(10) 0.0447(6) Uani 1 1 d . . .
H21A H 0.4956 0.3211 0.1881 0.054 Uiso 1 1 calc R . .
C22 C 0.3979(2) 0.35181(19) 0.25171(9) 0.0398(5) Uani 1 1 d . . .
H22A H 0.4499 0.4132 0.2636 0.048 Uiso 1 1 calc R . .
C23 C 0.29454(19) 0.31917(17) 0.27987(8) 0.0328(4) Uani 1 1 d . . .
C24 C 0.1684(2) 0.07137(18) 0.19462(9) 0.0373(5) Uani 1 1 d . . .
H24A H 0.1049 0.0532 0.2204 0.045 Uiso 1 1 calc R . .
C25 C 0.2620(3) -0.0234(2) 0.19194(11) 0.0496(6) Uani 1 1 d . . .
H25A H 0.3171 -0.0353 0.2277 0.074 Uiso 1 1 calc R . .
H25B H 0.3222 -0.0091 0.1654 0.074 Uiso 1 1 calc R . .
H25C H 0.2071 -0.0868 0.1809 0.074 Uiso 1 1 calc R . .
C26 C 0.0827(3) 0.0901(2) 0.13900(12) 0.0603(7) Uani 1 1 d . . .
H26A H 0.0336 0.0248 0.1266 0.091 Uiso 1 1 calc R . .
H26B H 0.1424 0.1103 0.1132 0.091 Uiso 1 1 calc R . .
H26C H 0.0171 0.1473 0.1415 0.091 Uiso 1 1 calc R . .
C27 C 0.2703(2) 0.37974(18) 0.32943(9) 0.0363(5) Uani 1 1 d . . .
H27A H 0.1899 0.3474 0.3425 0.044 Uiso 1 1 calc R . .
C28 C 0.3942(2) 0.3695(2) 0.37508(10) 0.0512(6) Uani 1 1 d . . .
H28A H 0.4139 0.2942 0.3827 0.077 Uiso 1 1 calc R . .
H28B H 0.3741 0.4045 0.4079 0.077 Uiso 1 1 calc R . .
H28C H 0.4736 0.4035 0.3637 0.077 Uiso 1 1 calc R . .
C29 C 0.2385(3) 0.4973(2) 0.31716(13) 0.0567(7) Uani 1 1 d . . .
H29A H 0.1595 0.5031 0.2882 0.085 Uiso 1 1 calc R . .
H29B H 0.3175 0.5315 0.3056 0.085 Uiso 1 1 calc R . .
H29C H 0.2182 0.5326 0.3499 0.085 Uiso 1 1 calc R . .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N3 74.82(6) . . ?
N2 Fe1 N1 72.90(6) . . ?
N3 Fe1 N1 145.79(6) . . ?
N2 Fe1 Br2 140.30(5) . . ?
N3 Fe1 Br2 102.29(5) . . ?
N1 Fe1 Br2 95.36(4) . . ?
N2 Fe1 Br1 99.66(4) . . ?
N3 Fe1 Br1 93.15(5) . . ?
N1 Fe1 Br1 103.09(4) . . ?
Br2 Fe1 Br1 120.021(14) . . ?
C2 N1 C18 119.05(16) . . ?
C2 N1 Fe1 115.13(12) . . ?
C18 N1 Fe1 125.77(11) . . ?
C3 N2 C7 120.45(16) . . ?
C3 N2 Fe1 119.96(12) . . ?
C7 N2 Fe1 118.69(13) . . ?
C8 N3 C10 121.44(17) . . ?
C8 N3 Fe1 116.90(14) . . ?
C10 N3 Fe1 121.35(13) . . ?
C11 N4 C12 118.65(19) . . ?
C11 N4 C15 120.33(19) . . ?
C12 N4 C15 121.02(19) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 115.24(17) . . ?
N1 C2 C1 125.71(18) . . ?
C3 C2 C1 119.03(17) . . ?
N2 C3 C4 121.30(17) . . ?
N2 C3 C2 113.93(16) . . ?
C4 C3 C2 124.71(18) . . ?
C5 C4 C3 118.55(19) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
C6 C5 C4 119.51(18) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C5 C6 C7 119.35(18) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
N2 C7 C6 120.80(19) . . ?
N2 C7 C8 114.05(16) . . ?
C6 C7 C8 125.10(18) . . ?
N3 C8 C7 114.90(17) . . ?
N3 C8 C9 127.12(19) . . ?
C7 C8 C9 117.95(18) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C11 111.93(17) . . ?
N3 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N3 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N4 C11 C10 114.3(2) . . ?
N4 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
N4 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N4 C12 C13 112.5(3) . . ?
N4 C12 C14 111.9(2) . . ?
C13 C12 C14 111.2(3) . . ?
N4 C12 H12A 107.0 . . ?
C13 C12 H12A 107.0 . . ?
C14 C12 H12A 107.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C17 113.3(2) . . ?
N4 C15 C16 112.7(2) . . ?
C17 C15 C16 109.7(2) . . ?
N4 C15 H15A 106.9 . . ?
C17 C15 H15A 106.9 . . ?
C16 C15 H15A 106.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 122.26(18) . . ?
C23 C18 N1 119.59(18) . . ?
C19 C18 N1 118.13(18) . . ?
C20 C19 C18 117.6(2) . . ?
C20 C19 C24 119.0(2) . . ?
C18 C19 C24 123.38(17) . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C20 C21 C22 119.9(2) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C21 C22 C23 121.5(2) . . ?
C21 C22 H22A 119.2 . . ?
C23 C22 H22A 119.2 . . ?
C18 C23 C22 117.4(2) . . ?
C18 C23 C27 122.89(17) . . ?
C22 C23 C27 119.7(2) . . ?
C25 C24 C19 112.02(19) . . ?
C25 C24 C26 109.6(2) . . ?
C19 C24 C26 111.6(2) . . ?
C25 C24 H24A 107.8 . . ?
C19 C24 H24A 107.8 . . ?
C26 C24 H24A 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 112.27(19) . . ?
C23 C27 C28 110.48(19) . . ?
C29 C27 C28 110.0(2) . . ?
C23 C27 H27A 108.0 . . ?
C29 C27 H27A 108.0 . . ?
C28 C27 H27A 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.0745(15) . ?
Fe1 N3 2.1801(17) . ?
Fe1 N1 2.2604(16) . ?
Fe1 Br2 2.4252(4) . ?
Fe1 Br1 2.4519(4) . ?
N1 C2 1.288(2) . ?
N1 C18 1.450(2) . ?
N2 C3 1.340(2) . ?
N2 C7 1.344(2) . ?
N3 C8 1.290(3) . ?
N3 C10 1.473(3) . ?
N4 C11 1.431(3) . ?
N4 C12 1.443(3) . ?
N4 C15 1.453(3) . ?
C1 C2 1.501(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.486(3) . ?
C3 C4 1.393(3) . ?
C4 C5 1.392(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.376(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.393(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.492(3) . ?
C8 C9 1.500(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.537(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.508(4) . ?
C12 C14 1.515(4) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.519(4) . ?
C15 C16 1.520(4) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.399(3) . ?
C18 C19 1.406(3) . ?
C19 C20 1.403(3) . ?
C19 C24 1.520(3) . ?
C20 C21 1.378(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.384(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.400(3) . ?
C22 H22A 0.9500 . ?
C23 C27 1.507(3) . ?
C24 C25 1.521(3) . ?
C24 C26 1.524(3) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.533(3) . ?
C27 C28 1.540(3) . ?
C27 H27A 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe1 N1 C2 13.14(14) . . . . ?
N3 Fe1 N1 C2 33.1(2) . . . . ?
Br2 Fe1 N1 C2 154.37(14) . . . . ?
Br1 Fe1 N1 C2 -83.10(14) . . . . ?
N2 Fe1 N1 C18 -169.65(17) . . . . ?
N3 Fe1 N1 C18 -149.64(15) . . . . ?
Br2 Fe1 N1 C18 -28.42(16) . . . . ?
Br1 Fe1 N1 C18 94.11(15) . . . . ?
N3 Fe1 N2 C3 176.18(15) . . . . ?
N1 Fe1 N2 C3 -15.32(14) . . . . ?
Br2 Fe1 N2 C3 -92.76(15) . . . . ?
Br1 Fe1 N2 C3 85.51(14) . . . . ?
N3 Fe1 N2 C7 7.00(14) . . . . ?
N1 Fe1 N2 C7 175.50(15) . . . . ?
Br2 Fe1 N2 C7 98.06(14) . . . . ?
Br1 Fe1 N2 C7 -83.67(14) . . . . ?
N2 Fe1 N3 C8 -3.56(14) . . . . ?
N1 Fe1 N3 C8 -23.4(2) . . . . ?
Br2 Fe1 N3 C8 -142.74(14) . . . . ?
Br1 Fe1 N3 C8 95.60(15) . . . . ?
N2 Fe1 N3 C10 -177.27(16) . . . . ?
N1 Fe1 N3 C10 162.93(13) . . . . ?
Br2 Fe1 N3 C10 43.55(15) . . . . ?
Br1 Fe1 N3 C10 -78.11(15) . . . . ?
C18 N1 C2 C3 173.05(17) . . . . ?
Fe1 N1 C2 C3 -9.5(2) . . . . ?
C18 N1 C2 C1 -5.3(3) . . . . ?
Fe1 N1 C2 C1 172.16(17) . . . . ?
C7 N2 C3 C4 1.9(3) . . . . ?
Fe1 N2 C3 C4 -167.08(14) . . . . ?
C7 N2 C3 C2 -175.42(17) . . . . ?
Fe1 N2 C3 C2 15.6(2) . . . . ?
N1 C2 C3 N2 -2.9(3) . . . . ?
C1 C2 C3 N2 175.56(18) . . . . ?
N1 C2 C3 C4 179.91(18) . . . . ?
C1 C2 C3 C4 -1.7(3) . . . . ?
N2 C3 C4 C5 -0.9(3) . . . . ?
C2 C3 C4 C5 176.12(19) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C4 C5 C6 C7 2.0(3) . . . . ?
C3 N2 C7 C6 -0.9(3) . . . . ?
Fe1 N2 C7 C6 168.20(15) . . . . ?
C3 N2 C7 C8 -178.31(17) . . . . ?
Fe1 N2 C7 C8 -9.2(2) . . . . ?
C5 C6 C7 N2 -1.0(3) . . . . ?
C5 C6 C7 C8 176.03(19) . . . . ?
C10 N3 C8 C7 173.73(17) . . . . ?
Fe1 N3 C8 C7 0.0(2) . . . . ?
C10 N3 C8 C9 -4.3(3) . . . . ?
Fe1 N3 C8 C9 -178.02(17) . . . . ?
N2 C7 C8 N3 5.8(3) . . . . ?
C6 C7 C8 N3 -171.49(19) . . . . ?
N2 C7 C8 C9 -176.00(18) . . . . ?
C6 C7 C8 C9 6.8(3) . . . . ?
C8 N3 C10 C11 97.3(2) . . . . ?
Fe1 N3 C10 C11 -89.29(19) . . . . ?
C12 N4 C11 C10 79.6(3) . . . . ?
C15 N4 C11 C10 -100.1(3) . . . . ?
N3 C10 C11 N4 -177.56(18) . . . . ?
C11 N4 C12 C13 -120.0(3) . . . . ?
C15 N4 C12 C13 59.7(4) . . . . ?
C11 N4 C12 C14 113.9(3) . . . . ?
C15 N4 C12 C14 -66.3(4) . . . . ?
C11 N4 C15 C17 -63.8(4) . . . . ?
C12 N4 C15 C17 116.5(3) . . . . ?
C11 N4 C15 C16 61.5(4) . . . . ?
C12 N4 C15 C16 -118.2(3) . . . . ?
C2 N1 C18 C23 95.8(2) . . . . ?
Fe1 N1 C18 C23 -81.3(2) . . . . ?
C2 N1 C18 C19 -86.1(2) . . . . ?
Fe1 N1 C18 C19 96.79(19) . . . . ?
C23 C18 C19 C20 -2.0(3) . . . . ?
N1 C18 C19 C20 179.91(17) . . . . ?
C23 C18 C19 C24 178.44(18) . . . . ?
N1 C18 C19 C24 0.4(3) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
C24 C19 C20 C21 179.2(2) . . . . ?
C19 C20 C21 C22 1.9(3) . . . . ?
C20 C21 C22 C23 -1.1(3) . . . . ?
C19 C18 C23 C22 2.8(3) . . . . ?
N1 C18 C23 C22 -179.18(17) . . . . ?
C19 C18 C23 C27 -176.59(18) . . . . ?
N1 C18 C23 C27 1.4(3) . . . . ?
C21 C22 C23 C18 -1.2(3) . . . . ?
C21 C22 C23 C27 178.19(19) . . . . ?
C20 C19 C24 C25 55.2(3) . . . . ?
C18 C19 C24 C25 -125.2(2) . . . . ?
C20 C19 C24 C26 -68.1(3) . . . . ?
C18 C19 C24 C26 111.4(2) . . . . ?
C18 C23 C27 C29 -122.7(2) . . . . ?
C22 C23 C27 C29 57.9(3) . . . . ?
C18 C23 C27 C28 114.1(2) . . . . ?
C22 C23 C27 C28 -65.3(3) . . . . ?
