#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:48:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179264 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/84/4318486.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_4318486
loop_
_publ_author_name
'Yoshiki Ohgo'
'Saburo Neya'
'Takahisa Ikeue'
'Masashi Takahashi'
'Masuo Takeda'
'Noriaki Funasaki'
'Mikio Nakamura'
_publ_contact_author_address
;
Department of Chemistry
Toho University 
5-21-16 Omorinishi Ota-ku Tokyo 143 Japan
;
_publ_contact_author_email       yohgo@med.toho-u.ac.jp
_publ_contact_author_fax         '81 3 5493 5430'
_publ_contact_author_name        'Ohgo, Yoshiki'
_publ_contact_author_phone       '81 3 3762 4151 x2551'
_publ_section_title
;
 Molecular Structures of Five-Coordinated Halide Ligated Iron(III)
 Porphyrin, Porphycene, and Corrphycene Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4627
_journal_page_last               4629
_journal_paper_doi               10.1021/ic0256866
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C33 H37 Br Cl3 Fe N4'
_chemical_formula_weight         731.78
_chemical_name_common            porphycene
_chemical_name_systematic
; 
Bromo[(3,6,13,16-Tetraethyl-2,7,12,17-
tetramethylporphycenato)iron(III)] 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.8110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7597(7)
_cell_length_b                   10.2065(4)
_cell_length_c                   22.4242(11)
_cell_measurement_reflns_used    45610
_cell_measurement_temperature    298
_cell_measurement_theta_max      55.0
_cell_measurement_theta_min      2.8
_cell_volume                     3318.1(3)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software 
(Molecular Structure Corporation, 1992a)
;
_computing_data_reduction
;
MSC/AFC Diffractometer Control Software. Data Reduction: 
TEXSAN (Molecular Structure Corporation, 1992b)
;
_computing_molecular_graphics    'SV (Nemoto & Ohashi, 1993)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97(Altomare, A. et al., 1999)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'RIGAKU RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12671
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
ABSCOR(Higashi et al., 1968)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       0.0406(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         7596
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0974P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                5073
_reflns_number_total             7596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0256866_s1_05.cif
_cod_data_source_block           '[Fe(EtioPc)Br]'
_cod_database_code               4318486
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Br1 Br 0.28449(3) 0.21254(4) 1.010394(15) 0.06342(17) Uani 1 1 d . . .
Fe1 Fe 0.25916(3) 0.11181(5) 0.91138(2) 0.04826(17) Uani 1 1 d . . .
N1 N 0.2238(2) 0.2677(3) 0.85838(11) 0.0510(6) Uani 1 1 d . . .
N2 N 0.37802(19) 0.1444(3) 0.88321(11) 0.0499(6) Uani 1 1 d . . .
N3 N 0.28329(19) -0.0793(3) 0.92611(12) 0.0490(6) Uani 1 1 d . . .
N4 N 0.13013(19) 0.0456(3) 0.90254(12) 0.0510(6) Uani 1 1 d . . .
C1 C 0.1477(3) 0.3453(4) 0.84082(14) 0.0562(8) Uani 1 1 d . . .
C2 C 0.1719(3) 0.4535(4) 0.80591(16) 0.0678(10) Uani 1 1 d . . .
C3 C 0.2622(3) 0.4413(4) 0.80224(14) 0.0616(10) Uani 1 1 d . . .
C4 C 0.2966(3) 0.3274(3) 0.83713(13) 0.0519(8) Uani 1 1 d . . .
C5 C 0.3819(3) 0.2617(4) 0.85374(14) 0.0532(8) Uani 1 1 d . . .
C6 C 0.4768(3) 0.2897(4) 0.85016(16) 0.0616(9) Uani 1 1 d . . .
C7 C 0.5281(3) 0.1880(5) 0.87755(17) 0.0652(10) Uani 1 1 d . . .
C8 C 0.4670(2) 0.0953(4) 0.89776(15) 0.0571(8) Uani 1 1 d . . .
C9 C 0.4961(3) -0.0234(4) 0.92439(16) 0.0637(10) Uani 1 1 d . . .
H9 H 0.5599 -0.0330 0.9318 0.076 Uiso 1 1 calc R . .
C10 C 0.4510(3) -0.1311(4) 0.94246(16) 0.0626(9) Uani 1 1 d . . .
H10 H 0.4908 -0.1978 0.9590 0.075 Uiso 1 1 calc R . .
C11 C 0.3591(3) -0.1602(4) 0.94102(15) 0.0563(8) Uani 1 1 d . . .
C12 C 0.3281(3) -0.2879(4) 0.95588(16) 0.0642(10) Uani 1 1 d . . .
C13 C 0.2338(3) -0.2856(4) 0.94865(16) 0.0600(9) Uani 1 1 d . . .
C14 C 0.2058(3) -0.1533(4) 0.93151(14) 0.0519(8) Uani 1 1 d . . .
C15 C 0.1224(2) -0.0826(3) 0.92063(14) 0.0503(7) Uani 1 1 d . . .
C16 C 0.0281(3) -0.1081(4) 0.92701(15) 0.0597(9) Uani 1 1 d . . .
C17 C -0.0192(3) 0.0059(4) 0.91358(16) 0.0617(9) Uani 1 1 d . . .
C18 C 0.0441(2) 0.1039(4) 0.89756(15) 0.0555(8) Uani 1 1 d . . .
C19 C 0.0168(3) 0.2281(4) 0.87840(18) 0.0652(10) Uani 1 1 d . . .
H19 H -0.0431 0.2480 0.8829 0.078 Uiso 1 1 calc R . .
C20 C 0.0594(3) 0.3289(4) 0.85404(17) 0.0638(9) Uani 1 1 d . . .
H20 H 0.0216 0.4017 0.8442 0.077 Uiso 1 1 calc R . .
C21 C 0.1054(4) 0.5569(6) 0.7753(3) 0.1046(19) Uani 1 1 d . . .
H21A H 0.1073 0.6316 0.8015 0.157 Uiso 1 1 calc R . .
H21B H 0.0440 0.5217 0.7671 0.157 Uiso 1 1 calc R . .
H21C H 0.1227 0.5829 0.7378 0.157 Uiso 1 1 calc R . .
C22 C 0.3096(4) 0.5337(4) 0.76558(18) 0.0797(13) Uani 1 1 d . . .
H22A H 0.2681 0.5527 0.7276 0.096 Uiso 1 1 calc R . .
H22B H 0.3636 0.4905 0.7559 0.096 Uiso 1 1 calc R . .
C23 C 0.3396(5) 0.6637(5) 0.7982(3) 0.1059(19) Uani 1 1 d . . .
H23A H 0.2871 0.7054 0.8095 0.159 Uiso 1 1 calc R . .
H23B H 0.3654 0.7201 0.7715 0.159 Uiso 1 1 calc R . .
H23C H 0.3851 0.6465 0.8339 0.159 Uiso 1 1 calc R . .
C24 C 0.5162(4) 0.4055(5) 0.8221(2) 0.0845(14) Uani 1 1 d . . .
H24A H 0.5752 0.4288 0.8469 0.101 Uiso 1 1 calc R . .
H24B H 0.4751 0.4797 0.8216 0.101 Uiso 1 1 calc R . .
C25 C 0.5298(5) 0.3770(7) 0.7566(2) 0.110(2) Uani 1 1 d . . .
H25A H 0.5643 0.2974 0.7561 0.165 Uiso 1 1 calc R . .
H25B H 0.5629 0.4482 0.7426 0.165 Uiso 1 1 calc R . .
H25C H 0.4707 0.3678 0.7304 0.165 Uiso 1 1 calc R . .
C26 C 0.6313(3) 0.1709(6) 0.8852(2) 0.0888(14) Uani 1 1 d . . .
H26A H 0.6450 0.1117 0.8549 0.133 Uiso 1 1 calc R . .
H26B H 0.6550 0.1360 0.9248 0.133 Uiso 1 1 calc R . .
H26C H 0.6595 0.2543 0.8809 0.133 Uiso 1 1 calc R . .
C27 C 0.3918(4) -0.4038(4) 0.9739(2) 0.0853(14) Uani 1 1 d . . .
H27A H 0.3558 -0.4803 0.9782 0.128 Uiso 1 1 calc R . .
H27B H 0.4322 -0.3854 1.0117 0.128 Uiso 1 1 calc R . .
H27C H 0.4278 -0.4190 0.9431 0.128 Uiso 1 1 calc R . .
C28 C 0.1768(4) -0.4043(4) 0.9561(2) 0.0818(13) Uani 1 1 d . . .
H28A H 0.2030 -0.4800 0.9395 0.098 Uiso 1 1 calc R . .
H28B H 0.1148 -0.3917 0.9332 0.098 Uiso 1 1 calc R . .
C29 C 0.1718(5) -0.4314(6) 1.0233(3) 0.116(2) Uani 1 1 d . . .
H29A H 0.2332 -0.4367 1.0468 0.173 Uiso 1 1 calc R . .
H29B H 0.1403 -0.5128 1.0262 0.173 Uiso 1 1 calc R . .
H29C H 0.1390 -0.3616 1.0386 0.173 Uiso 1 1 calc R . .
C30 C -0.0177(3) -0.2323(5) 0.9435(2) 0.0781(12) Uani 1 1 d . . .
H30A H 0.0283 -0.2882 0.9676 0.094 Uiso 1 1 calc R . .
H30B H -0.0631 -0.2101 0.9680 0.094 Uiso 1 1 calc R . .
C31 C -0.0645(5) -0.3065(6) 0.8877(3) 0.107(2) Uani 1 1 d . . .
H31A H -0.1054 -0.2488 0.8617 0.161 Uiso 1 1 calc R . .
H31B H -0.0991 -0.3783 0.8998 0.161 Uiso 1 1 calc R . .
H31C H -0.0187 -0.3397 0.8664 0.161 Uiso 1 1 calc R . .
C32 C -0.1208(3) 0.0305(6) 0.9128(2) 0.0834(13) Uani 1 1 d . . .
H32A H -0.1466 -0.0429 0.9305 0.125 Uiso 1 1 calc R . .
H32B H -0.1524 0.0419 0.8716 0.125 Uiso 1 1 calc R . .
H32C H -0.1276 0.1082 0.9356 0.125 Uiso 1 1 calc R . .
C33A C 0.6821(6) 0.7862(13) 0.8114(9) 0.152(9) Uani 0.43 1 d PD A 1
H33A H 0.7205 0.7956 0.8519 0.182 Uiso 0.43 1 calc PR A 1
Cl1A Cl 0.5619(4) 0.7770(7) 0.8108(3) 0.1431(19) Uani 0.43 1 d PD A 1
Cl2A Cl 0.6950(10) 0.9144(17) 0.7599(8) 0.253(7) Uani 0.43 1 d PD A 1
Cl3A Cl 0.7117(8) 0.6515(12) 0.7690(9) 0.252(8) Uani 0.43 1 d PD A 1
C33B C 0.6366(9) 0.7633(16) 0.7589(4) 0.119(12) Uani 0.30 1 d PD B 2
H33B H 0.5755 0.7348 0.7379 0.143 Uiso 0.30 1 calc PR B 2
Cl1B Cl 0.6457(7) 0.7623(12) 0.8390(3) 0.157(3) Uani 0.30 1 d PD B 2
Cl2B Cl 0.7254(13) 0.658(3) 0.7436(8) 0.41(3) Uani 0.30 1 d PD B 2
Cl3B Cl 0.6636(12) 0.923(2) 0.7364(9) 0.327(19) Uani 0.30 1 d PD B 2
C33C C 0.6340(13) 0.7386(19) 0.7722(9) 0.22(3) Uani 0.27 1 d PD C 3
H33C H 0.5847 0.6942 0.7440 0.263 Uiso 0.27 1 calc PR C 3
Cl1C Cl 0.7186(16) 0.809(3) 0.7350(14) 0.278(13) Uani 0.27 1 d PD C 3
Cl2C Cl 0.7027(9) 0.6284(16) 0.8231(8) 0.195(6) Uani 0.27 1 d PD C 3
Cl3C Cl 0.5986(19) 0.892(3) 0.7977(13) 0.340(13) Uani 0.27 1 d PD C 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 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'
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'
Cl Cl 0.1484 0.1585 '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
N4 Fe1 N1 94.18(12) . . ?
N4 Fe1 N3 79.80(12) . . ?
N1 Fe1 N3 153.48(11) . . ?
N4 Fe1 N2 154.43(11) . . ?
N1 Fe1 N2 79.99(12) . . ?
N3 Fe1 N2 94.30(11) . . ?
N4 Fe1 Br1 102.48(8) . . ?
N1 Fe1 Br1 100.75(8) . . ?
N3 Fe1 Br1 105.77(8) . . ?
N2 Fe1 Br1 103.07(8) . . ?
C1 N1 C4 106.9(3) . . ?
C1 N1 Fe1 137.8(2) . . ?
C4 N1 Fe1 114.8(2) . . ?
C5 N2 C8 107.8(3) . . ?
C5 N2 Fe1 114.5(2) . . ?
C8 N2 Fe1 135.5(2) . . ?
C11 N3 C14 107.2(3) . . ?
C11 N3 Fe1 137.3(3) . . ?
C14 N3 Fe1 114.8(2) . . ?
C15 N4 C18 107.7(3) . . ?
C15 N4 Fe1 115.0(2) . . ?
C18 N4 Fe1 134.8(3) . . ?
N1 C1 C20 128.0(3) . . ?
N1 C1 C2 109.1(3) . . ?
C20 C1 C2 122.9(3) . . ?
C3 C2 C1 108.0(3) . . ?
C3 C2 C21 126.6(4) . . ?
C1 C2 C21 125.2(4) . . ?
C2 C3 C4 106.9(3) . . ?
C2 C3 C22 122.5(4) . . ?
C4 C3 C22 130.6(4) . . ?
N1 C4 C5 114.1(3) . . ?
N1 C4 C3 108.9(3) . . ?
C5 C4 C3 137.0(3) . . ?
N2 C5 C4 115.1(3) . . ?
N2 C5 C6 109.1(3) . . ?
C4 C5 C6 135.7(3) . . ?
C7 C6 C5 106.7(3) . . ?
C7 C6 C24 124.1(4) . . ?
C5 C6 C24 129.2(4) . . ?
C6 C7 C8 108.3(3) . . ?
C6 C7 C26 127.1(4) . . ?
C8 C7 C26 124.5(4) . . ?
C9 C8 N2 128.5(3) . . ?
C9 C8 C7 123.4(4) . . ?
N2 C8 C7 108.1(4) . . ?
C8 C9 C10 134.0(4) . . ?
C8 C9 H9 113.0 . . ?
C10 C9 H9 113.0 . . ?
C11 C10 C9 133.4(4) . . ?
C11 C10 H10 113.3 . . ?
C9 C10 H10 113.3 . . ?
N3 C11 C10 128.6(3) . . ?
N3 C11 C12 108.7(3) . . ?
C10 C11 C12 122.8(3) . . ?
C13 C12 C11 108.4(3) . . ?
C13 C12 C27 127.5(4) . . ?
C11 C12 C27 124.0(4) . . ?
C12 C13 C14 106.4(3) . . ?
C12 C13 C28 123.4(4) . . ?
C14 C13 C28 130.2(4) . . ?
N3 C14 C15 114.3(3) . . ?
N3 C14 C13 109.3(3) . . ?
C15 C14 C13 136.4(3) . . ?
N4 C15 C14 114.7(3) . . ?
N4 C15 C16 109.5(3) . . ?
C14 C15 C16 135.7(3) . . ?
C17 C16 C15 106.7(3) . . ?
C17 C16 C30 122.4(4) . . ?
C15 C16 C30 130.9(4) . . ?
C16 C17 C18 108.4(3) . . ?
C16 C17 C32 127.5(4) . . ?
C18 C17 C32 124.1(4) . . ?
C19 C18 N4 129.1(3) . . ?
C19 C18 C17 123.1(3) . . ?
N4 C18 C17 107.7(3) . . ?
C20 C19 C18 133.4(4) . . ?
C20 C19 H19 113.3 . . ?
C18 C19 H19 113.3 . . ?
C19 C20 C1 133.5(4) . . ?
C19 C20 H20 113.2 . . ?
C1 C20 H20 113.2 . . ?
C2 C21 H21A 109.5 . . ?
C2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 C22 C23 113.7(3) . . ?
C3 C22 H22A 108.8 . . ?
C23 C22 H22A 108.8 . . ?
C3 C22 H22B 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C24 C25 112.2(4) . . ?
C6 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C6 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
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 . . ?
C7 C26 H26A 109.5 . . ?
C7 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C7 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C27 H27A 109.5 . . ?
C12 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C12 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C28 C29 112.5(4) . . ?
C13 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
C13 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C16 111.9(4) . . ?
C31 C30 H30A 109.2 . . ?
C16 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C16 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C32 H32A 109.5 . . ?
C17 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C17 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl3A C33A Cl1A 107.6(6) . . ?
Cl3A C33A Cl2A 98.9(11) . . ?
Cl1A C33A Cl2A 105.2(8) . . ?
Cl3A C33A H33A 114.6 . . ?
Cl1A C33A H33A 114.6 . . ?
Cl2A C33A H33A 114.6 . . ?
Cl3B C33B Cl1B 108.3(6) . . ?
Cl3B C33B Cl2B 106.8(6) . . ?
Cl1B C33B Cl2B 105.8(5) . . ?
Cl3B C33B H33B 111.9 . . ?
Cl1B C33B H33B 111.9 . . ?
Cl2B C33B H33B 111.9 . . ?
Cl3C C33C Cl2C 121.0(19) . . ?
Cl3C C33C Cl1C 93.9(16) . . ?
Cl2C C33C Cl1C 101.0(13) . . ?
Cl3C C33C H33C 112.8 . . ?
Cl2C C33C H33C 112.8 . . ?
Cl1C C33C H33C 112.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Fe1 2.4115(6) . ?
Fe1 N4 1.995(3) . ?
Fe1 N1 1.996(3) . ?
Fe1 N3 1.999(3) . ?
Fe1 N2 2.001(3) . ?
N1 C1 1.371(5) . ?
N1 C4 1.394(4) . ?
N2 C5 1.374(4) . ?
N2 C8 1.386(5) . ?
N3 C11 1.380(4) . ?
N3 C14 1.395(5) . ?
N4 C15 1.381(4) . ?
N4 C18 1.388(4) . ?
C1 C20 1.400(6) . ?
C1 C2 1.437(5) . ?
C2 C3 1.358(6) . ?
C2 C21 1.515(6) . ?
C3 C4 1.440(5) . ?
C3 C22 1.506(5) . ?
C4 C5 1.413(5) . ?
C5 C6 1.447(5) . ?
C6 C7 1.361(6) . ?
C6 C24 1.506(6) . ?
C7 C8 1.438(6) . ?
C7 C26 1.510(6) . ?
C8 C9 1.383(6) . ?
C9 C10 1.384(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.440(5) . ?
C12 C13 1.371(6) . ?
C12 C27 1.518(5) . ?
C13 C14 1.443(5) . ?
C13 C28 1.502(6) . ?
C14 C15 1.408(5) . ?
C15 C16 1.448(5) . ?
C16 C17 1.361(6) . ?
C16 C30 1.515(6) . ?
C17 C18 1.458(5) . ?
C17 C32 1.517(5) . ?
C18 C19 1.375(6) . ?
C19 C20 1.371(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.539(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.548(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.548(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.513(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33A Cl3A 1.773(5) . ?
C33A Cl1A 1.774(5) . ?
C33A Cl2A 1.779(5) . ?
C33A H33A 0.9800 . ?
C33B Cl3B 1.776(5) . ?
C33B Cl1B 1.776(5) . ?
C33B Cl2B 1.778(5) . ?
C33B H33B 0.9800 . ?
C33C Cl3C 1.777(5) . ?
C33C Cl2C 1.778(5) . ?
C33C Cl1C 1.779(5) . ?
C33C H33C 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
N4 Fe1 N1 C1 26.1(4) . . . . ?
N3 Fe1 N1 C1 101.5(4) . . . . ?
N2 Fe1 N1 C1 -179.0(4) . . . . ?
Br1 Fe1 N1 C1 -77.5(3) . . . . ?
N4 Fe1 N1 C4 -163.0(2) . . . . ?
N3 Fe1 N1 C4 -87.5(3) . . . . ?
N2 Fe1 N1 C4 -8.1(2) . . . . ?
Br1 Fe1 N1 C4 93.5(2) . . . . ?
N4 Fe1 N2 C5 89.7(3) . . . . ?
N1 Fe1 N2 C5 11.1(2) . . . . ?
N3 Fe1 N2 C5 165.0(2) . . . . ?
Br1 Fe1 N2 C5 -87.7(2) . . . . ?
N4 Fe1 N2 C8 -109.6(4) . . . . ?
N1 Fe1 N2 C8 171.8(3) . . . . ?
N3 Fe1 N2 C8 -34.3(3) . . . . ?
Br1 Fe1 N2 C8 72.9(3) . . . . ?
N4 Fe1 N3 C11 -177.3(3) . . . . ?
N1 Fe1 N3 C11 104.0(4) . . . . ?
N2 Fe1 N3 C11 27.8(3) . . . . ?
Br1 Fe1 N3 C11 -77.0(3) . . . . ?
N4 Fe1 N3 C14 -8.6(2) . . . . ?
N1 Fe1 N3 C14 -87.4(3) . . . . ?
N2 Fe1 N3 C14 -163.5(2) . . . . ?
Br1 Fe1 N3 C14 91.6(2) . . . . ?
N1 Fe1 N4 C15 164.8(2) . . . . ?
N3 Fe1 N4 C15 10.9(2) . . . . ?
N2 Fe1 N4 C15 89.4(3) . . . . ?
Br1 Fe1 N4 C15 -93.2(2) . . . . ?
N1 Fe1 N4 C18 -35.8(3) . . . . ?
N3 Fe1 N4 C18 170.3(3) . . . . ?
N2 Fe1 N4 C18 -111.2(4) . . . . ?
Br1 Fe1 N4 C18 66.2(3) . . . . ?
C4 N1 C1 C20 -176.8(4) . . . . ?
Fe1 N1 C1 C20 -5.4(6) . . . . ?
C4 N1 C1 C2 2.1(4) . . . . ?
Fe1 N1 C1 C2 173.6(3) . . . . ?
N1 C1 C2 C3 0.1(4) . . . . ?
C20 C1 C2 C3 179.1(4) . . . . ?
N1 C1 C2 C21 176.3(4) . . . . ?
C20 C1 C2 C21 -4.7(6) . . . . ?
C1 C2 C3 C4 -2.3(4) . . . . ?
C21 C2 C3 C4 -178.4(5) . . . . ?
C1 C2 C3 C22 176.2(4) . . . . ?
C21 C2 C3 C22 0.1(7) . . . . ?
C1 N1 C4 C5 177.5(3) . . . . ?
Fe1 N1 C4 C5 3.9(3) . . . . ?
C1 N1 C4 C3 -3.5(4) . . . . ?
Fe1 N1 C4 C3 -177.2(2) . . . . ?
C2 C3 C4 N1 3.6(4) . . . . ?
C22 C3 C4 N1 -174.7(4) . . . . ?
C2 C3 C4 C5 -177.8(4) . . . . ?
C22 C3 C4 C5 3.9(7) . . . . ?
C8 N2 C5 C4 -178.2(3) . . . . ?
Fe1 N2 C5 C4 -12.3(3) . . . . ?
C8 N2 C5 C6 -1.0(4) . . . . ?
Fe1 N2 C5 C6 164.9(2) . . . . ?
N1 C4 C5 N2 5.5(4) . . . . ?
C3 C4 C5 N2 -173.0(4) . . . . ?
N1 C4 C5 C6 -170.8(3) . . . . ?
C3 C4 C5 C6 10.7(7) . . . . ?
N2 C5 C6 C7 0.2(4) . . . . ?
C4 C5 C6 C7 176.6(4) . . . . ?
N2 C5 C6 C24 179.8(3) . . . . ?
C4 C5 C6 C24 -3.8(7) . . . . ?
C5 C6 C7 C8 0.7(4) . . . . ?
C24 C6 C7 C8 -178.9(3) . . . . ?
C5 C6 C7 C26 179.7(4) . . . . ?
C24 C6 C7 C26 0.1(6) . . . . ?
C5 N2 C8 C9 -175.9(3) . . . . ?
Fe1 N2 C8 C9 22.6(6) . . . . ?
C5 N2 C8 C7 1.4(4) . . . . ?
Fe1 N2 C8 C7 -160.2(3) . . . . ?
C6 C7 C8 C9 176.1(3) . . . . ?
C26 C7 C8 C9 -2.9(6) . . . . ?
C6 C7 C8 N2 -1.3(4) . . . . ?
C26 C7 C8 N2 179.7(4) . . . . ?
N2 C8 C9 C10 3.3(7) . . . . ?
C7 C8 C9 C10 -173.6(4) . . . . ?
C8 C9 C10 C11 -0.5(7) . . . . ?
C14 N3 C11 C10 -179.9(3) . . . . ?
Fe1 N3 C11 C10 -10.6(6) . . . . ?
C14 N3 C11 C12 0.2(3) . . . . ?
Fe1 N3 C11 C12 169.5(2) . . . . ?
C9 C10 C11 N3 -8.0(7) . . . . ?
C9 C10 C11 C12 171.9(4) . . . . ?
N3 C11 C12 C13 1.4(4) . . . . ?
C10 C11 C12 C13 -178.5(3) . . . . ?
N3 C11 C12 C27 179.2(4) . . . . ?
C10 C11 C12 C27 -0.7(6) . . . . ?
C11 C12 C13 C14 -2.4(4) . . . . ?
C27 C12 C13 C14 179.9(4) . . . . ?
C11 C12 C13 C28 175.8(3) . . . . ?
C27 C12 C13 C28 -1.9(6) . . . . ?
C11 N3 C14 C15 177.0(3) . . . . ?
Fe1 N3 C14 C15 5.0(3) . . . . ?
C11 N3 C14 C13 -1.7(3) . . . . ?
Fe1 N3 C14 C13 -173.7(2) . . . . ?
C12 C13 C14 N3 2.5(4) . . . . ?
C28 C13 C14 N3 -175.5(4) . . . . ?
C12 C13 C14 C15 -175.7(4) . . . . ?
C28 C13 C14 C15 6.3(7) . . . . ?
C18 N4 C15 C14 -176.2(3) . . . . ?
Fe1 N4 C15 C14 -11.4(3) . . . . ?
C18 N4 C15 C16 0.5(3) . . . . ?
Fe1 N4 C15 C16 165.3(2) . . . . ?
N3 C14 C15 N4 4.1(4) . . . . ?
C13 C14 C15 N4 -177.7(3) . . . . ?
N3 C14 C15 C16 -171.4(3) . . . . ?
C13 C14 C15 C16 6.8(7) . . . . ?
N4 C15 C16 C17 -0.9(4) . . . . ?
C14 C15 C16 C17 174.8(4) . . . . ?
N4 C15 C16 C30 177.7(4) . . . . ?
C14 C15 C16 C30 -6.6(7) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C30 C16 C17 C18 -177.8(3) . . . . ?
C15 C16 C17 C32 179.1(4) . . . . ?
C30 C16 C17 C32 0.4(6) . . . . ?
C15 N4 C18 C19 -176.8(4) . . . . ?
Fe1 N4 C18 C19 22.8(5) . . . . ?
C15 N4 C18 C17 0.1(4) . . . . ?
Fe1 N4 C18 C17 -160.3(3) . . . . ?
C16 C17 C18 C19 176.4(3) . . . . ?
C32 C17 C18 C19 -1.8(6) . . . . ?
C16 C17 C18 N4 -0.7(4) . . . . ?
C32 C17 C18 N4 -178.9(4) . . . . ?
N4 C18 C19 C20 6.2(7) . . . . ?
C17 C18 C19 C20 -170.2(4) . . . . ?
C18 C19 C20 C1 -2.0(8) . . . . ?
N1 C1 C20 C19 -11.7(7) . . . . ?
C2 C1 C20 C19 169.5(4) . . . . ?
C2 C3 C22 C23 80.7(6) . . . . ?
C4 C3 C22 C23 -101.3(6) . . . . ?
C7 C6 C24 C25 83.5(6) . . . . ?
C5 C6 C24 C25 -96.1(6) . . . . ?
C12 C13 C28 C29 82.8(5) . . . . ?
C14 C13 C28 C29 -99.5(5) . . . . ?
C17 C16 C30 C31 83.4(5) . . . . ?
C15 C16 C30 C31 -95.1(6) . . . . ?
