#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:55:48 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178967 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/96/4119606.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_4119606
loop_
_publ_author_name
'Yi-Tong Wang'
'Shu-Tao Li'
'Shu-Qi Wu'
'Ai-Li Cui'
'De-Zhong Shen'
'Hui-Zhong Kou'
_publ_contact_author_address
;
Department of Chemistry
Tsinghua University
Beijing 100084
People's Republic of China
;
_publ_contact_author_email       kouhz@mail.tsinghua.edu.cn
_publ_contact_author_name        'Dr. Hui-Zhong Kou'
_publ_contact_author_phone       86-10-62771748
_publ_section_title
;
 Spin Transitions in Fe(II) Metallogrids Modulated by Substituents,
 Counteranions, and Solvents
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5942
_journal_page_last               5945
_journal_paper_doi               10.1021/ja312622c
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C64 H62 Br8 Cl4 Fe4 N32 O9'
_chemical_formula_weight         2427.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3* 2n'
_symmetry_space_group_name_H-M   'R -3 c :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.291(17)
_cell_angle_beta                 100.291(17)
_cell_angle_gamma                100.291(17)
_cell_formula_units_Z            6
_cell_length_a                   23.685(3)
_cell_length_b                   23.685(3)
_cell_length_c                   23.685(3)
_cell_measurement_reflns_used    32653
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4956
_cell_measurement_theta_min      3.0112
_cell_volume                     12555(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_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  0.1071
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            81724
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    4.701
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5254
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_description       block
_exptl_crystal_F_000             7164
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.323
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         7357
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.1332
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0897P)²+391.1866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2793
_refine_ls_wR_factor_ref         0.2849
_reflns_number_gt                6961
_reflns_number_total             7357
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja312622c_si_002_2.cif
_cod_data_source_block           1
_cod_original_cell_volume        12555(2)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4119606
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'y-1/2, x-1/2, z-1/2'
'x-1/2, z-1/2, y-1/2'
'z-1/2, y-1/2, x-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
Fe1 Fe 0.09003(9) 0.85692(9) 0.23521(9) 0.0434(5) Uani 1 1 d .
Fe2 Fe 0.09537(8) 0.60397(9) 0.17944(9) 0.0421(5) Uani 1 1 d .
Br1 Br -0.03322(8) 0.91756(8) 0.27523(8) 0.0649(5) Uani 1 1 d .
Br2 Br -0.02122(7) 0.47553(7) 0.16857(7) 0.0562(4) Uani 1 1 d .
Br3 Br 0.46977(7) 0.93123(8) 0.37768(7) 0.0595(5) Uani 1 1 d .
Br4 Br 0.06119(9) 0.89904(11) 0.09577(8) 0.0784(6) Uani 1 1 d .
Cl1 Cl 0.3261(4) 0.6773(7) 0.1369(5) 0.230(7) Uani 1 1 d .
Cl2 Cl -0.0081(5) 0.7455(5) 0.4050(6) 0.195(5) Uani 1 1 d .
C1 C 0.0373(8) 0.9657(8) 0.2699(6) 0.056(4) Uani 1 1 d .
C2 C 0.0396(9) 1.0250(8) 0.2833(7) 0.066(5) Uani 1 1 d .
H2 H 0.0096 1.0398 0.2969 0.080 Uiso 1 1 calc R
C3 C 0.0893(10) 1.0618(8) 0.2756(7) 0.072(5) Uani 1 1 d .
H3A H 0.0930 1.1023 0.2844 0.087 Uiso 1 1 calc R
C4 C 0.1328(9) 1.0385(8) 0.2550(8) 0.075(5) Uani 1 1 d .
H4A H 0.1656 1.0628 0.2489 0.089 Uiso 1 1 calc R
C5 C 0.1267(7) 0.9783(7) 0.2436(6) 0.051(4) Uani 1 1 d .
C6 C 0.1702(7) 0.9510(7) 0.2211(6) 0.054(4) Uani 1 1 d .
H6A H 0.2052 0.9720 0.2158 0.065 Uiso 1 1 calc R
C7 C 0.1741(6) 0.8058(6) 0.1892(6) 0.045(3) Uani 1 1 d .
C8 C 0.1788(6) 0.7040(7) 0.1725(6) 0.045(3) Uani 1 1 d .
C9 C 0.2026(7) 0.7602(7) 0.1736(6) 0.049(4) Uani 1 1 d .
H9A H 0.2390 0.7690 0.1638 0.059 Uiso 1 1 calc R
C10 C 0.0982(6) 0.7322(6) 0.1983(6) 0.040(3) Uani 1 1 d .
H10A H 0.0613 0.7224 0.2067 0.048 Uiso 1 1 calc R
C11 C 0.1942(7) 0.5596(7) 0.1662(7) 0.053(4) Uani 1 1 d .
H11A H 0.2330 0.5593 0.1640 0.063 Uiso 1 1 calc R
C12 C 0.1530(7) 0.5083(7) 0.1698(7) 0.054(4) Uani 1 1 d .
C13 C 0.1666(9) 0.4560(8) 0.1730(7) 0.066(4) Uani 1 1 d .
H13A H 0.2049 0.4520 0.1724 0.079 Uiso 1 1 calc R
C14 C 0.1266(9) 0.4086(8) 0.1772(9) 0.076(5) Uani 1 1 d .
H14A H 0.1371 0.3732 0.1807 0.091 Uiso 1 1 calc R
C15 C 0.0690(9) 0.4156(8) 0.1758(8) 0.068(5) Uani 1 1 d .
H15A H 0.0395 0.3844 0.1770 0.082 Uiso 1 1 calc R
C16 C 0.0573(7) 0.4689(7) 0.1727(6) 0.049(4) Uani 1 1 d .
C17 C 0.0070(7) 0.8414(8) 0.1145(6) 0.056(4) Uani 1 1 d .
C18 C -0.0440(8) 0.8125(8) 0.0721(6) 0.063(5) Uani 1 1 d .
H18A H -0.0507 0.8228 0.0357 0.075 Uiso 1 1 calc R
C19 C -0.0835(7) 0.7700(9) 0.0835(8) 0.070(5) Uani 1 1 d .
H19A H -0.1159 0.7489 0.0544 0.084 Uiso 1 1 calc R
C20 C -0.0752(7) 0.7580(7) 0.1394(7) 0.055(4) Uani 1 1 d .
H20A H -0.1025 0.7302 0.1492 0.067 Uiso 1 1 calc R
C21 C -0.0239(6) 0.7896(7) 0.1806(6) 0.051(4) Uani 1 1 d .
C22 C -0.0125(7) 0.7813(7) 0.2404(7) 0.053(4) Uani 1 1 d .
H22A H -0.0379 0.7557 0.2548 0.064 Uiso 1 1 calc R
C23 C 0.1155(6) 0.8379(6) 0.3506(6) 0.041(3) Uani 1 1 d .
C24 C 0.1456(6) 0.8366(7) 0.4058(7) 0.050(4) Uani 1 1 d .
H24A H 0.1258 0.8210 0.4321 0.060 Uiso 1 1 calc R
C25 C 0.2002(7) 0.8828(6) 0.3286(6) 0.046(3) Uani 1 1 d .
H25A H 0.2192 0.8986 0.3020 0.055 Uiso 1 1 calc R
C26 C 0.2063(6) 0.8590(6) 0.4215(6) 0.043(3) Uani 1 1 d .
C27 C 0.3364(8) 0.8830(7) 0.5196(6) 0.056(4) Uani 1 1 d .
H27A H 0.3268 0.8742 0.5539 0.067 Uiso 1 1 calc R
C28 C 0.3968(6) 0.8989(6) 0.5138(6) 0.047(3) Uani 1 1 d .
C29 C 0.4436(7) 0.9042(7) 0.5596(7) 0.058(4) Uani 1 1 d .
H29A H 0.4372 0.8975 0.5956 0.069 Uiso 1 1 calc R
C30 C 0.4987(8) 0.9190(7) 0.5518(8) 0.062(5) Uani 1 1 d .
H30A H 0.5310 0.9224 0.5819 0.075 Uiso 1 1 calc R
C31 C 0.5059(7) 0.9291(7) 0.4961(8) 0.063(5) Uani 1 1 d .
H31A H 0.5432 0.9403 0.4890 0.076 Uiso 1 1 calc R
C32 C 0.4564(7) 0.9221(7) 0.4524(7) 0.053(4) Uani 1 1 d .
N1 N 0.0795(6) 0.9409(5) 0.2528(5) 0.050(3) Uani 1 1 d .
N2 N 0.1552(5) 0.8935(6) 0.2089(5) 0.048(3) Uani 1 1 d .
N3 N 0.1949(6) 0.8617(6) 0.1918(5) 0.050(3) Uani 1 1 d .
N4 N 0.1198(5) 0.7880(5) 0.2035(5) 0.042(3) Uani 1 1 d .
N5 N 0.1231(5) 0.6884(5) 0.1827(5) 0.041(3) Uani 1 1 d .
N6 N 0.2051(5) 0.6578(5) 0.1632(5) 0.048(3) Uani 1 1 d .
N7 N 0.1727(5) 0.6052(5) 0.1664(5) 0.044(3) Uani 1 1 d .
N8 N 0.0967(5) 0.5163(5) 0.1722(5) 0.046(3) Uani 1 1 d .
N9 N 0.0184(5) 0.8303(5) 0.1675(5) 0.045(3) Uani 1 1 d .
N10 N 0.0381(5) 0.8142(5) 0.2721(5) 0.047(3) Uani 1 1 d .
N11 N 0.0557(5) 0.8124(6) 0.3293(5) 0.051(3) Uani 1 1 d .
N12 N 0.1417(5) 0.8646(5) 0.3123(5) 0.040(3) Uani 1 1 d .
N13 N 0.2340(5) 0.8806(5) 0.3790(4) 0.039(3) Uani 1 1 d .
N14 N 0.2391(5) 0.8612(5) 0.4742(5) 0.045(3) Uani 1 1 d .
N15 N 0.2970(5) 0.8818(5) 0.4742(5) 0.040(3) Uani 1 1 d .
N16 N 0.4021(5) 0.9087(5) 0.4594(5) 0.046(3) Uani 1 1 d .
O1W O 0.2015(6) 0.2622(7) 0.0831(9) 0.125(7) Uani 1 1 d .
O2W O 0.187(4) 0.301(4) 0.228(3) 0.27(4) Uani 0.50 1 d PU
O3W O 0.157(2) 0.157(2) 0.157(2) 0.25(2) Uani 1 3 d SU
O4W O 0.0905(19) 0.0905(19) 0.0905(19) 0.095(15) Uani 0.50 3 d SPU
O5W O 0.228(2) 0.470(4) 0.035(2) 0.30(5) Uani 0.50 1 d P
O6W O 0.1174(8) 0.1523(8) 0.0517(6) 0.118(6) Uani 1 1 d .
O7W O 0.1807(4) 0.3501(5) 0.0182(6) 0.069(3) Uani 1 1 d .
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'
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
N10 Fe1 N2 167.0(5) . .
N10 Fe1 N12 79.5(5) . .
N2 Fe1 N12 89.4(5) . .
N10 Fe1 N4 94.0(5) . .
N2 Fe1 N4 79.2(5) . .
N12 Fe1 N4 89.7(5) . .
N10 Fe1 N1 106.0(5) . .
N2 Fe1 N1 81.2(6) . .
N12 Fe1 N1 94.0(5) . .
N4 Fe1 N1 160.0(5) . .
N10 Fe1 N9 81.0(5) . .
N2 Fe1 N9 109.7(5) . .
N12 Fe1 N9 160.3(5) . .
N4 Fe1 N9 89.3(5) . .
N1 Fe1 N9 93.5(5) . .
N15 Fe2 N7 168.0(5) 6_565 .
N15 Fe2 N5 91.0(5) 6_565 .
N7 Fe2 N5 79.3(5) . .
N15 Fe2 N13 78.9(5) 6_565 6_565
N7 Fe2 N13 94.0(5) . 6_565
N5 Fe2 N13 89.4(4) . 6_565
N15 Fe2 N8 109.4(5) 6_565 .
N7 Fe2 N8 80.1(5) . .
N5 Fe2 N8 159.4(5) . .
N13 Fe2 N8 91.2(4) 6_565 .
N15 Fe2 N16 80.4(5) 6_565 6_565
N7 Fe2 N16 106.6(5) . 6_565
N5 Fe2 N16 92.3(5) . 6_565
N13 Fe2 N16 159.3(5) 6_565 6_565
N8 Fe2 N16 94.3(5) . 6_565
N1 C1 C2 125.5(17) . .
N1 C1 Br1 119.4(12) . .
C2 C1 Br1 115.1(14) . .
C1 C2 C3 116.7(17) . .
C1 C2 H2 121.6 . .
C3 C2 H2 121.6 . .
C4 C3 C2 120.3(18) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C3 C4 C5 118.5(19) . .
C3 C4 H4A 120.8 . .
C5 C4 H4A 120.8 . .
N1 C5 C4 122.7(16) . .
N1 C5 C6 115.9(14) . .
C4 C5 C6 121.4(17) . .
N2 C6 C5 112.9(14) . .
N2 C6 H6A 123.5 . .
C5 C6 H6A 123.5 . .
N3 C7 N4 120.1(13) . .
N3 C7 C9 125.1(14) . .
N4 C7 C9 114.7(13) . .
C9 C8 N6 126.0(14) . .
C9 C8 N5 120.9(14) . .
N6 C8 N5 113.1(13) . .
C8 C9 C7 121.8(15) . .
C8 C9 H9A 119.1 . .
C7 C9 H9A 119.1 . .
N4 C10 N5 127.0(13) . .
N4 C10 H10A 116.5 . .
N5 C10 H10A 116.5 . .
N7 C11 C12 113.9(13) . .
N7 C11 H11A 123.1 . .
C12 C11 H11A 123.1 . .
C13 C12 N8 120.3(16) . .
C13 C12 C11 124.2(15) . .
N8 C12 C11 115.5(14) . .
C12 C13 C14 122.6(18) . .
C12 C13 H13A 118.7 . .
C14 C13 H13A 118.7 . .
C13 C14 C15 117.0(16) . .
C13 C14 H14A 121.5 . .
C15 C14 H14A 121.5 . .
C16 C15 C14 118.4(16) . .
C16 C15 H15A 120.8 . .
C14 C15 H15A 120.8 . .
N8 C16 C15 125.0(15) . .
N8 C16 Br2 118.2(11) . .
C15 C16 Br2 116.7(13) . .
N9 C17 C18 122.8(16) . .
N9 C17 Br4 118.3(11) . .
C18 C17 Br4 118.9(12) . .
C19 C18 C17 120.6(16) . .
C19 C18 H18A 119.7 . .
C17 C18 H18A 119.7 . .
C18 C19 C20 119.2(15) . .
C18 C19 H19A 120.4 . .
C20 C19 H19A 120.4 . .
C19 C20 C21 117.7(16) . .
C19 C20 H20A 121.2 . .
C21 C20 H20A 121.2 . .
N9 C21 C20 122.9(14) . .
N9 C21 C22 115.6(13) . .
C20 C21 C22 121.5(16) . .
N10 C22 C21 112.4(14) . .
N10 C22 H22A 123.8 . .
C21 C22 H22A 123.8 . .
N12 C23 C24 122.7(13) . .
N12 C23 N11 114.4(12) . .
C24 C23 N11 122.9(13) . .
C23 C24 C26 118.8(14) . .
C23 C24 H24A 120.6 . .
C26 C24 H24A 120.6 . .
N13 C25 N12 126.6(13) . .
N13 C25 H25A 116.7 . .
N12 C25 H25A 116.7 . .
N14 C26 C24 123.4(13) . .
N14 C26 N13 118.9(12) . .
C24 C26 N13 117.7(12) . .
N15 C27 C28 115.6(14) . .
N15 C27 H27A 122.2 . .
C28 C27 H27A 122.2 . .
N16 C28 C29 124.3(15) . .
N16 C28 C27 113.8(12) . .
C29 C28 C27 122.0(15) . .
C30 C29 C28 119.5(16) . .
C30 C29 H29A 120.2 . .
C28 C29 H29A 120.2 . .
C29 C30 C31 117.8(15) . .
C29 C30 H30A 121.1 . .
C31 C30 H30A 121.1 . .
C32 C31 C30 118.7(16) . .
C32 C31 H31A 120.6 . .
C30 C31 H31A 120.6 . .
N16 C32 C31 124.5(16) . .
N16 C32 Br3 119.4(11) . .
C31 C32 Br3 116.1(13) . .
C1 N1 C5 116.0(13) . .
C1 N1 Fe1 133.9(12) . .
C5 N1 Fe1 110.1(10) . .
C6 N2 N3 119.0(13) . .
C6 N2 Fe1 118.6(11) . .
N3 N2 Fe1 120.1(10) . .
C7 N3 N2 108.8(12) . .
C10 N4 C7 119.7(12) . .
C10 N4 Fe1 129.7(10) . .
C7 N4 Fe1 110.5(9) . .
C10 N5 C8 115.6(12) . .
C10 N5 Fe2 128.9(10) . .
C8 N5 Fe2 115.2(9) . .
C8 N6 N7 115.1(12) . .
C11 N7 N6 122.3(12) . .
C11 N7 Fe2 120.2(11) . .
N6 N7 Fe2 117.3(9) . .
C16 N8 C12 116.4(13) . .
C16 N8 Fe2 133.9(10) . .
C12 N8 Fe2 109.5(10) . .
C17 N9 C21 116.6(12) . .
C17 N9 Fe1 133.0(11) . .
C21 N9 Fe1 110.2(9) . .
C22 N10 N11 120.5(13) . .
C22 N10 Fe1 119.5(11) . .
N11 N10 Fe1 119.6(9) . .
N10 N11 C23 111.4(11) . .
C25 N12 C23 115.4(11) . .
C25 N12 Fe1 128.9(9) . .
C23 N12 Fe1 114.6(9) . .
C25 N13 C26 118.2(12) . .
C25 N13 Fe2 130.8(9) . 6_565
C26 N13 Fe2 110.8(8) . 6_565
C26 N14 N15 108.9(11) . .
C27 N15 N14 118.8(12) . .
C27 N15 Fe2 119.2(11) . 6_565
N14 N15 Fe2 121.2(8) . 6_565
C32 N16 C28 115.2(12) . .
C32 N16 Fe2 133.9(10) . 6_565
C28 N16 Fe2 110.9(9) . 6_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N10 1.885(12) .
Fe1 N2 1.891(12) .
Fe1 N12 1.966(11) .
Fe1 N4 1.972(12) .
Fe1 N1 2.026(13) .
Fe1 N9 2.033(12) .
Fe2 N15 1.898(11) 6_565
Fe2 N7 1.908(11) .
Fe2 N5 1.973(12) .
Fe2 N13 1.979(11) 6_565
Fe2 N8 2.058(13) .
Fe2 N16 2.065(11) 6_565
Br1 C1 1.885(18) .
Br2 C16 1.880(15) .
Br3 C32 1.895(17) .
Br4 C17 1.870(18) .
C1 N1 1.33(2) .
C1 C2 1.37(2) .
C2 C3 1.39(3) .
C2 H2 0.9300 .
C3 C4 1.37(3) .
C3 H3A 0.9300 .
C4 C5 1.38(2) .
C4 H4A 0.9300 .
C5 N1 1.37(2) .
C5 C6 1.44(2) .
C6 N2 1.31(2) .
C6 H6A 0.9300 .
C7 N3 1.312(18) .
C7 N4 1.400(18) .
C7 C9 1.40(2) .
C8 C9 1.34(2) .
C8 N6 1.357(18) .
C8 N5 1.381(18) .
C9 H9A 0.9300 .
C10 N4 1.305(17) .
C10 N5 1.310(17) .
C10 H10A 0.9300 .
C11 N7 1.275(18) .
C11 C12 1.44(2) .
C11 H11A 0.9300 .
C12 C13 1.35(2) .
C12 N8 1.388(19) .
C13 C14 1.37(2) .
C13 H13A 0.9300 .
C14 C15 1.40(3) .
C14 H14A 0.9300 .
C15 C16 1.35(2) .
C15 H15A 0.9300 .
C16 N8 1.330(19) .
C17 N9 1.320(18) .
C17 C18 1.40(2) .
C18 C19 1.35(2) .
C18 H18A 0.9300 .
C19 C20 1.39(2) .
C19 H19A 0.9300 .
C20 C21 1.41(2) .
C20 H20A 0.9300 .
C21 N9 1.38(2) .
C21 C22 1.45(2) .
C22 N10 1.320(19) .
C22 H22A 0.9300 .
C23 N12 1.370(17) .
C23 C24 1.38(2) .
C23 N11 1.397(18) .
C24 C26 1.40(2) .
C24 H24A 0.9300 .
C25 N13 1.326(17) .
C25 N12 1.339(18) .
C25 H25A 0.9300 .
C26 N14 1.333(17) .
C26 N13 1.417(17) .
C27 N15 1.284(18) .
C27 C28 1.45(2) .
C27 H27A 0.9300 .
C28 N16 1.372(18) .
C28 C29 1.38(2) .
C29 C30 1.34(2) .
C29 H29A 0.9300 .
C30 C31 1.42(2) .
C30 H30A 0.9300 .
C31 C32 1.38(2) .
C31 H31A 0.9300 .
C32 N16 1.314(19) .
N2 N3 1.379(17) .
N6 N7 1.362(16) .
N10 N11 1.356(16) .
N13 Fe2 1.979(11) 6_565
N14 N15 1.371(16) .
N15 Fe2 1.898(11) 6_565
N16 Fe2 2.065(11) 6_565
O2W O2W 1.02(15) 4
O5W O5W 1.09(8) 5
