#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:29:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179380 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/77/4327753.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_4327753
loop_
_publ_author_name
'Fengjuan Cui'
'Shaoguang Li'
'Chuandong Jia'
'Jennifer S. Mathieson'
'Leroy Cronin'
'Xiao-Juan Yang'
'Biao Wu'
_publ_section_title
;
 Anion-Dependent Formation of Helicates versus Mesocates of
 Triple-Stranded M2L3 (M = Fe2+, Cu2+) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              179
_journal_page_last               187
_journal_paper_doi               10.1021/ic201417y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C231 H201 B6 Br Fe2 N24'
_chemical_formula_weight         3569.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   26.490(5)
_cell_length_b                   26.490(5)
_cell_length_c                   23.483(4)
_cell_measurement_reflns_used    4106
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      20.01
_cell_measurement_theta_min      2.48
_cell_volume                     14271(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω 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  0.0736
_diffrn_reflns_av_sigmaI/netI    0.1161
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31011
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  0.8480
_exptl_absorpt_correction_T_min  0.8152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       Block
_exptl_crystal_F_000             5616
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         11121
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0452P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                7049
_reflns_number_total             11121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201417y_si_002_5.cif
_cod_data_source_block           LFeBrPh4
_cod_original_cell_volume        14271(4)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4327753
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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 0.0000 1.0000 -0.24091(5) 0.0341(3) Uani 1 3 d S . .
Fe2 Fe 0.0000 1.0000 0.26064(5) 0.0384(3) Uani 1 3 d S . .
Br1 Br 0.0000 0.0000 0.9804(2) 0.0359(9) Uani 0.17 1 d P A 1
Br2 Br 0.0000 0.0000 0.9949(3) 0.083(2) Uani 0.17 1 d P B 2
N1 N 0.06733(16) 1.05837(17) -0.28584(16) 0.0391(10) Uani 1 1 d . . .
N2 N 0.05423(14) 0.98310(15) -0.19816(15) 0.0317(9) Uani 1 1 d . . .
N3 N 0.17365(15) 1.01645(15) -0.03371(15) 0.0336(9) Uani 1 1 d . . .
N4 N 0.14774(14) 0.97320(14) 0.04772(15) 0.0325(9) Uani 1 1 d . . .
N5 N 0.06801(16) 1.00965(16) 0.21666(16) 0.0367(9) Uani 1 1 d . . .
N6 N 0.00126(17) 0.93803(17) 0.30636(17) 0.0439(10) Uani 1 1 d . . .
N7 N 0.5822(10) 0.7227(7) 0.0195(7) 0.383(14) Uani 1 1 d . . .
N8 N 0.5146(2) 0.3638(2) 0.1783(2) 0.0834(17) Uani 1 1 d . . .
C1 C 0.0909(2) 1.0473(2) -0.3323(2) 0.0443(13) Uani 1 1 d . . .
H1 H 0.0750 1.0082 -0.3449 0.053 Uiso 1 1 calc R . .
C2 C 0.1371(2) 1.0907(2) -0.3615(2) 0.0510(14) Uani 1 1 d . . .
H2 H 0.1529 1.0817 -0.3936 0.061 Uiso 1 1 calc R . .
C3 C 0.1603(2) 1.1479(2) -0.3437(2) 0.0494(13) Uani 1 1 d . . .
H3 H 0.1918 1.1786 -0.3638 0.059 Uiso 1 1 calc R . .
C4 C 0.1370(2) 1.1597(2) -0.2964(2) 0.0490(13) Uani 1 1 d . . .
H4 H 0.1527 1.1986 -0.2831 0.059 Uiso 1 1 calc R . .
C5 C 0.09036(18) 1.1141(2) -0.26853(19) 0.0354(11) Uani 1 1 d . . .
C6 C 0.06010(19) 0.93854(19) -0.2175(2) 0.0360(11) Uani 1 1 d . . .
C7 C 0.0991(2) 0.9241(2) -0.1944(2) 0.0441(12) Uani 1 1 d . . .
H7 H 0.1019 0.8921 -0.2090 0.053 Uiso 1 1 calc R . .
C8 C 0.1343(2) 0.9570(2) -0.1495(2) 0.0449(12) Uani 1 1 d . . .
H8 H 0.1610 0.9475 -0.1324 0.054 Uiso 1 1 calc R . .
C9 C 0.12969(18) 1.00352(19) -0.13027(18) 0.0323(11) Uani 1 1 d . . .
C10 C 0.08842(17) 1.01438(18) -0.15352(18) 0.0322(11) Uani 1 1 d . . .
H10 H 0.0836 1.0448 -0.1379 0.039 Uiso 1 1 calc R . .
C11 C 0.17248(19) 1.04582(19) -0.08659(19) 0.0379(11) Uani 1 1 d . . .
H11A H 0.2120 1.0661 -0.1034 0.045 Uiso 1 1 calc R . .
H11B H 0.1616 1.0756 -0.0773 0.045 Uiso 1 1 calc R . .
C14 C 0.13089(18) 0.99334(17) 0.0048(2) 0.0320(11) Uani 1 1 d . . .
H14 H 0.0943 0.9917 0.0017 0.038 Uiso 1 1 calc R . .
C12 C 0.2196(2) 1.0111(2) -0.0136(2) 0.0524(14) Uani 1 1 d . . .
H12 H 0.2560 1.0243 -0.0320 0.063 Uiso 1 1 calc R . .
C13 C 0.2035(2) 0.9837(2) 0.0366(2) 0.0554(14) Uani 1 1 d . . .
H13 H 0.2261 0.9735 0.0603 0.066 Uiso 1 1 calc R . .
C15 C 0.1127(2) 0.94548(19) 0.09883(19) 0.0370(11) Uani 1 1 d . . .
H15A H 0.1246 0.9183 0.1146 0.044 Uiso 1 1 calc R . .
H15B H 0.0713 0.9221 0.0875 0.044 Uiso 1 1 calc R . .
C16 C 0.11780(19) 0.98665(18) 0.14442(19) 0.0326(11) Uani 1 1 d . . .
C17 C 0.1713(2) 1.02968(18) 0.1659(2) 0.0374(11) Uani 1 1 d . . .
H17 H 0.2066 1.0372 0.1481 0.045 Uiso 1 1 calc R . .
C18 C 0.1725(2) 1.0612(2) 0.2129(2) 0.0441(12) Uani 1 1 d . . .
H18 H 0.2088 1.0905 0.2278 0.053 Uiso 1 1 calc R . .
C19 C 0.1210(2) 1.05009(19) 0.23845(19) 0.0337(11) Uani 1 1 d . . .
C20 C 0.06741(19) 0.97903(18) 0.17078(19) 0.0339(11) Uani 1 1 d . . .
H20 H 0.0308 0.9508 0.1556 0.041 Uiso 1 1 calc R . .
C21 C -0.0378(2) 0.8835(2) 0.2901(2) 0.0412(12) Uani 1 1 d . . .
C22 C -0.0461(2) 0.8350(2) 0.3215(2) 0.0570(15) Uani 1 1 d . . .
H22 H -0.0747 0.7968 0.3100 0.068 Uiso 1 1 calc R . .
C23 C -0.0127(3) 0.8431(3) 0.3688(3) 0.0636(16) Uani 1 1 d . . .
H23 H -0.0175 0.8104 0.3899 0.076 Uiso 1 1 calc R . .
C24 C 0.0271(2) 0.8977(3) 0.3854(2) 0.0591(15) Uani 1 1 d . . .
H24 H 0.0502 0.9038 0.4184 0.071 Uiso 1 1 calc R . .
C25 C 0.0337(2) 0.9446(2) 0.3534(2) 0.0516(14) Uani 1 1 d . . .
H25 H 0.0620 0.9829 0.3650 0.062 Uiso 1 1 calc R . .
C26 C 0.5683(2) 0.6957(2) 0.3194(2) 0.0386(11) Uani 1 1 d . . .
C27 C 0.6099(2) 0.7526(2) 0.3068(2) 0.0610(16) Uani 1 1 d . . .
H27 H 0.6301 0.7599 0.2716 0.073 Uiso 1 1 calc R . .
C28 C 0.6239(3) 0.7995(2) 0.3422(3) 0.0687(18) Uani 1 1 d . . .
H28 H 0.6533 0.8375 0.3313 0.082 Uiso 1 1 calc R . .
C29 C 0.5952(2) 0.7911(2) 0.3932(2) 0.0569(15) Uani 1 1 d . . .
H29 H 0.6049 0.8227 0.4184 0.068 Uiso 1 1 calc R . .
C30 C 0.5523(2) 0.7360(2) 0.4064(2) 0.0557(15) Uani 1 1 d . . .
H30 H 0.5311 0.7292 0.4408 0.067 Uiso 1 1 calc R . .
C31 C 0.5393(2) 0.6897(2) 0.3703(2) 0.0461(13) Uani 1 1 d . . .
H31 H 0.5090 0.6520 0.3809 0.055 Uiso 1 1 calc R . .
C32 C 0.5196(2) 0.5786(2) 0.3032(2) 0.0506(13) Uani 1 1 d . . .
C33 C 0.5386(2) 0.5688(2) 0.3550(2) 0.0554(14) Uani 1 1 d . . .
H33 H 0.5666 0.6015 0.3760 0.066 Uiso 1 1 calc R . .
C34 C 0.5187(3) 0.5136(2) 0.3775(3) 0.0691(18) Uani 1 1 d . . .
H34 H 0.5340 0.5092 0.4126 0.083 Uiso 1 1 calc R . .
C35 C 0.4779(4) 0.4663(3) 0.3498(4) 0.101(2) Uani 1 1 d . . .
H35 H 0.4651 0.4284 0.3646 0.121 Uiso 1 1 calc R . .
C36 C 0.4544(4) 0.4731(3) 0.2994(4) 0.139(4) Uani 1 1 d . . .
H36 H 0.4242 0.4401 0.2805 0.167 Uiso 1 1 calc R . .
C37 C 0.4754(4) 0.5279(3) 0.2771(3) 0.105(3) Uani 1 1 d . . .
H37 H 0.4592 0.5318 0.2425 0.126 Uiso 1 1 calc R . .
C38 C 0.6061(2) 0.6467(2) 0.2400(2) 0.0497(13) Uani 1 1 d . . .
C39 C 0.6612(2) 0.67056(19) 0.2620(2) 0.0499(14) Uani 1 1 d . . .
H39 H 0.6682 0.6883 0.2985 0.060 Uiso 1 1 calc R . .
C40 C 0.7078(2) 0.6704(2) 0.2344(3) 0.0582(15) Uani 1 1 d . . .
H40 H 0.7447 0.6872 0.2527 0.070 Uiso 1 1 calc R . .
C41 C 0.7011(3) 0.6467(3) 0.1819(3) 0.0752(19) Uani 1 1 d . . .
H41 H 0.7332 0.6485 0.1621 0.090 Uiso 1 1 calc R . .
C42 C 0.6456(4) 0.6197(4) 0.1580(3) 0.118(3) Uani 1 1 d . . .
H42 H 0.6389 0.6006 0.1223 0.142 Uiso 1 1 calc R . .
C43 C 0.5992(3) 0.6206(4) 0.1864(3) 0.101(3) Uani 1 1 d . . .
H43 H 0.5620 0.6028 0.1686 0.121 Uiso 1 1 calc R . .
C44 C 0.5060(2) 0.6507(2) 0.2293(2) 0.0472(13) Uani 1 1 d . . .
C45 C 0.5276(3) 0.6923(2) 0.1857(2) 0.0617(16) Uani 1 1 d . . .
H45 H 0.5684 0.7126 0.1785 0.074 Uiso 1 1 calc R . .
C46 C 0.4924(3) 0.7055(3) 0.1525(3) 0.0723(18) Uani 1 1 d . . .
H46 H 0.5095 0.7341 0.1234 0.087 Uiso 1 1 calc R . .
C47 C 0.4342(3) 0.6780(3) 0.1609(3) 0.0693(17) Uani 1 1 d . . .
H47 H 0.4104 0.6875 0.1381 0.083 Uiso 1 1 calc R . .
C48 C 0.4094(3) 0.6362(3) 0.2029(3) 0.0703(17) Uani 1 1 d . . .
H48 H 0.3685 0.6161 0.2091 0.084 Uiso 1 1 calc R . .
C49 C 0.4456(2) 0.6240(2) 0.2360(2) 0.0617(16) Uani 1 1 d . . .
H49 H 0.4280 0.5956 0.2652 0.074 Uiso 1 1 calc R . .
C50 C 0.4272(2) 0.3620(2) 0.5269(2) 0.0458(13) Uani 1 1 d . . .
C51 C 0.4171(2) 0.3558(2) 0.5864(2) 0.0581(15) Uani 1 1 d . . .
H51 H 0.3952 0.3176 0.6018 0.070 Uiso 1 1 calc R . .
C52 C 0.4380(3) 0.4033(3) 0.6235(3) 0.077(2) Uani 1 1 d . . .
H52 H 0.4308 0.3968 0.6632 0.092 Uiso 1 1 calc R . .
C53 C 0.4683(3) 0.4585(3) 0.6033(3) 0.080(2) Uani 1 1 d . . .
H53 H 0.4827 0.4908 0.6286 0.096 Uiso 1 1 calc R . .
C54 C 0.4779(3) 0.4671(3) 0.5458(3) 0.0739(19) Uani 1 1 d . . .
H54 H 0.4988 0.5056 0.5309 0.089 Uiso 1 1 calc R . .
C55 C 0.4570(2) 0.4194(2) 0.5092(3) 0.0564(14) Uani 1 1 d . . .
H55 H 0.4637 0.4268 0.4695 0.068 Uiso 1 1 calc R . .
C56 C 0.3367(2) 0.2929(2) 0.4661(2) 0.0503(14) Uani 1 1 d . . .
C57 C 0.3270(2) 0.3216(2) 0.4214(3) 0.0609(16) Uani 1 1 d . . .
H57 H 0.3586 0.3459 0.3971 0.073 Uiso 1 1 calc R . .
C58 C 0.2723(3) 0.3157(3) 0.4112(3) 0.084(2) Uani 1 1 d . . .
H58 H 0.2674 0.3365 0.3808 0.100 Uiso 1 1 calc R . .
C59 C 0.2256(3) 0.2800(3) 0.4451(4) 0.085(2) Uani 1 1 d . . .
H59 H 0.1884 0.2758 0.4378 0.102 Uiso 1 1 calc R . .
C60 C 0.2326(2) 0.2504(3) 0.4892(4) 0.076(2) Uani 1 1 d . . .
H60 H 0.2004 0.2254 0.5126 0.091 Uiso 1 1 calc R . .
C61 C 0.2872(2) 0.2572(2) 0.4995(3) 0.0603(16) Uani 1 1 d . . .
H61 H 0.2915 0.2367 0.5306 0.072 Uiso 1 1 calc R . .
C62 C 0.4011(2) 0.2495(2) 0.5136(2) 0.0467(13) Uani 1 1 d . . .
C63 C 0.3644(2) 0.1935(2) 0.4943(3) 0.0640(17) Uani 1 1 d . . .
H63 H 0.3353 0.1865 0.4669 0.077 Uiso 1 1 calc R . .
C64 C 0.3703(2) 0.1455(2) 0.5157(3) 0.0651(17) Uani 1 1 d . . .
H64 H 0.3464 0.1072 0.5013 0.078 Uiso 1 1 calc R . .
C65 C 0.4112(3) 0.1565(3) 0.5574(3) 0.0665(17) Uani 1 1 d . . .
H65 H 0.4136 0.1247 0.5733 0.080 Uiso 1 1 calc R . .
C66 C 0.4478(3) 0.2107(3) 0.5763(3) 0.0618(16) Uani 1 1 d . . .
H66 H 0.4766 0.2177 0.6041 0.074 Uiso 1 1 calc R . .
C67 C 0.4424(2) 0.2558(2) 0.5543(2) 0.0550(15) Uani 1 1 d . . .
H67 H 0.4686 0.2940 0.5677 0.066 Uiso 1 1 calc R . .
C68 C 0.44545(19) 0.32017(18) 0.4291(2) 0.0350(11) Uani 1 1 d . . .
C69 C 0.4260(2) 0.2909(2) 0.3775(2) 0.0413(12) Uani 1 1 d . . .
H69 H 0.3853 0.2659 0.3723 0.050 Uiso 1 1 calc R . .
C70 C 0.4632(2) 0.2966(2) 0.3331(2) 0.0477(13) Uani 1 1 d . . .
H70 H 0.4477 0.2759 0.2985 0.057 Uiso 1 1 calc R . .
C71 C 0.5223(2) 0.3320(2) 0.3392(2) 0.0446(13) Uani 1 1 d . . .
H71 H 0.5481 0.3359 0.3092 0.054 Uiso 1 1 calc R . .
C72 C 0.5434(2) 0.3616(2) 0.3892(2) 0.0470(13) Uani 1 1 d . . .
H72 H 0.5841 0.3864 0.3941 0.056 Uiso 1 1 calc R . .
C73 C 0.5056(2) 0.35555(19) 0.4328(2) 0.0434(12) Uani 1 1 d . . .
H73 H 0.5216 0.3767 0.4671 0.052 Uiso 1 1 calc R . .
C74 C 0.5355(5) 0.6219(5) 0.0513(4) 0.142(4) Uani 1 1 d . . .
H74A H 0.5650 0.6101 0.0475 0.213 Uiso 1 1 calc R . .
H74B H 0.5008 0.5953 0.0294 0.213 Uiso 1 1 calc R . .
H74C H 0.5250 0.6206 0.0915 0.213 Uiso 1 1 calc R . .
C75 C 0.5570(8) 0.6762(7) 0.0316(5) 0.186(6) Uani 1 1 d . . .
C76 C 0.4168(2) 0.3481(3) 0.2088(3) 0.085(2) Uani 1 1 d . . .
H76A H 0.4151 0.3479 0.2505 0.127 Uiso 1 1 calc R . .
H76B H 0.3857 0.3109 0.1940 0.127 Uiso 1 1 calc R . .
H76C H 0.4117 0.3799 0.1941 0.127 Uiso 1 1 calc R . .
C77 C 0.4714(2) 0.3564(2) 0.1912(2) 0.0451(13) Uani 1 1 d . . .
B1 B 0.5501(3) 0.6431(3) 0.2733(3) 0.0464(15) Uani 1 1 d . . .
B2 B 0.4015(2) 0.3061(2) 0.4830(3) 0.0409(14) 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'
B B 0.0013 0.0007 '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'
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
N2 Fe1 N2 96.53(14) 2_675 3_465
N2 Fe1 N2 96.53(14) 2_675 .
N2 Fe1 N2 96.53(14) 3_465 .
N2 Fe1 N1 88.55(14) 2_675 2_675
N2 Fe1 N1 80.82(15) 3_465 2_675
N2 Fe1 N1 174.53(15) . 2_675
N2 Fe1 N1 80.82(15) 2_675 .
N2 Fe1 N1 174.53(15) 3_465 .
N2 Fe1 N1 88.55(14) . .
N1 Fe1 N1 94.29(15) 2_675 .
N2 Fe1 N1 174.53(16) 2_675 3_465
N2 Fe1 N1 88.55(14) 3_465 3_465
N2 Fe1 N1 80.82(15) . 3_465
N1 Fe1 N1 94.29(15) 2_675 3_465
N1 Fe1 N1 94.29(15) . 3_465
N6 Fe2 N6 93.27(17) . 2_675
N6 Fe2 N6 93.27(17) . 3_465
N6 Fe2 N6 93.27(17) 2_675 3_465
N6 Fe2 N5 174.28(16) . 2_675
N6 Fe2 N5 89.91(15) 2_675 2_675
N6 Fe2 N5 81.80(16) 3_465 2_675
N6 Fe2 N5 89.91(15) . .
N6 Fe2 N5 81.80(16) 2_675 .
N6 Fe2 N5 174.28(16) 3_465 .
N5 Fe2 N5 95.25(15) 2_675 .
N6 Fe2 N5 81.79(16) . 3_465
N6 Fe2 N5 174.28(16) 2_675 3_465
N6 Fe2 N5 89.91(15) 3_465 3_465
N5 Fe2 N5 95.25(15) 2_675 3_465
N5 Fe2 N5 95.25(15) . 3_465
C5 N1 C1 118.2(4) . .
C5 N1 Fe1 115.6(3) . .
C1 N1 Fe1 126.2(3) . .
C6 N2 C10 117.4(4) . .
C6 N2 Fe1 116.3(3) . .
C10 N2 Fe1 126.2(3) . .
C14 N3 C12 108.1(4) . .
C14 N3 C11 125.1(4) . .
C12 N3 C11 126.6(4) . .
C14 N4 C13 108.5(4) . .
C14 N4 C15 124.8(4) . .
C13 N4 C15 126.7(4) . .
C20 N5 C19 118.0(4) . .
C20 N5 Fe2 127.2(3) . .
C19 N5 Fe2 114.6(3) . .
C21 N6 C25 117.8(4) . .
C21 N6 Fe2 114.5(3) . .
C25 N6 Fe2 127.5(4) . .
N1 C1 C2 122.2(5) . .
C1 C2 C3 119.4(5) . .
C4 C3 C2 119.0(5) . .
C3 C4 C5 119.1(5) . .
N1 C5 C4 122.0(4) . .
N1 C5 C6 114.0(4) . 2_675
C4 C5 C6 123.9(4) . 2_675
N2 C6 C7 122.8(4) . .
N2 C6 C5 113.3(4) . 3_465
C7 C6 C5 123.8(4) . 3_465
C6 C7 C8 119.1(4) . .
C9 C8 C7 118.6(5) . .
C8 C9 C10 119.6(4) . .
C8 C9 C11 120.9(4) . .
C10 C9 C11 119.4(4) . .
N2 C10 C9 122.3(4) . .
N3 C11 C9 112.5(4) . .
N4 C14 N3 108.8(4) . .
C13 C12 N3 107.5(4) . .
C12 C13 N4 107.1(4) . .
N4 C15 C16 114.8(4) . .
C20 C16 C17 117.8(4) . .
C20 C16 C15 119.1(4) . .
C17 C16 C15 122.8(4) . .
C18 C17 C16 119.5(4) . .
C17 C18 C19 119.9(4) . .
N5 C19 C18 121.4(4) . .
N5 C19 C21 113.4(4) . 2_675
C18 C19 C21 125.2(4) . 2_675
N5 C20 C16 123.2(4) . .
N6 C21 C22 121.4(5) . .
N6 C21 C19 115.5(4) . 3_465
C22 C21 C19 123.1(5) . 3_465
C23 C22 C21 119.4(5) . .
C24 C23 C22 119.8(5) . .
C23 C24 C25 119.0(5) . .
N6 C25 C24 122.6(5) . .
C27 C26 C31 113.8(4) . .
C27 C26 B1 121.4(4) . .
C31 C26 B1 124.2(4) . .
C28 C27 C26 124.0(5) . .
C29 C28 C27 120.1(5) . .
C30 C29 C28 117.8(5) . .
C29 C30 C31 121.0(5) . .
C30 C31 C26 123.2(5) . .
C33 C32 C37 114.2(5) . .
C33 C32 B1 122.3(5) . .
C37 C32 B1 123.4(5) . .
C32 C33 C34 123.2(5) . .
C35 C34 C33 120.1(6) . .
C34 C35 C36 119.7(6) . .
C37 C36 C35 119.4(7) . .
C36 C37 C32 123.2(7) . .
C39 C38 C43 114.3(5) . .
C39 C38 B1 124.9(5) . .
C43 C38 B1 120.6(5) . .
C38 C39 C40 124.3(5) . .
C41 C40 C39 120.8(6) . .
C40 C41 C42 117.8(6) . .
C41 C42 C43 120.5(6) . .
C42 C43 C38 122.2(6) . .
C49 C44 C45 113.2(5) . .
C49 C44 B1 124.9(5) . .
C45 C44 B1 121.2(5) . .
C46 C45 C44 123.2(5) . .
C47 C46 C45 120.8(6) . .
C46 C47 C48 119.5(6) . .
C47 C48 C49 118.7(6) . .
C48 C49 C44 124.6(6) . .
C55 C50 C51 113.3(5) . .
C55 C50 B2 123.6(5) . .
C51 C50 B2 122.9(4) . .
C52 C51 C50 122.9(6) . .
C53 C52 C51 120.6(6) . .
C52 C53 C54 119.0(6) . .
C53 C54 C55 120.0(6) . .
C50 C55 C54 124.1(6) . .
C57 C56 C61 115.0(5) . .
C57 C56 B2 122.1(5) . .
C61 C56 B2 122.5(5) . .
C56 C57 C58 122.1(6) . .
C59 C58 C57 120.3(7) . .
C60 C59 C58 119.9(6) . .
C59 C60 C61 119.4(6) . .
C60 C61 C56 123.3(6) . .
C63 C62 C67 116.1(5) . .
C63 C62 B2 120.8(5) . .
C67 C62 B2 122.5(5) . .
C62 C63 C64 120.3(6) . .
C65 C64 C63 118.7(6) . .
C66 C65 C64 121.9(6) . .
C65 C66 C67 118.3(6) . .
C66 C67 C62 124.6(6) . .
C73 C68 C69 114.3(4) . .
C73 C68 B2 123.5(4) . .
C69 C68 B2 121.7(4) . .
C70 C69 C68 123.2(5) . .
C71 C70 C69 120.0(5) . .
C72 C71 C70 118.8(5) . .
C71 C72 C73 120.3(5) . .
C72 C73 C68 123.4(5) . .
N7 C75 C74 169(2) . .
N8 C77 C76 178.5(7) . .
C26 B1 C38 113.2(4) . .
C26 B1 C32 112.8(4) . .
C38 B1 C32 103.0(4) . .
C26 B1 C44 103.7(4) . .
C38 B1 C44 111.8(4) . .
C32 B1 C44 112.7(4) . .
C56 B2 C68 114.6(4) . .
C56 B2 C50 105.2(4) . .
C68 B2 C50 110.7(4) . .
C56 B2 C62 112.6(4) . .
C68 B2 C62 103.1(4) . .
C50 B2 C62 110.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 1.979(3) 2_675
Fe1 N2 1.979(3) 3_465
Fe1 N2 1.979(4) .
Fe1 N1 1.982(4) 2_675
Fe1 N1 1.982(4) .
Fe1 N1 1.982(4) 3_465
Fe2 N6 1.976(4) .
Fe2 N6 1.976(4) 2_675
Fe2 N6 1.976(4) 3_465
Fe2 N5 1.979(4) 2_675
Fe2 N5 1.979(4) .
Fe2 N5 1.979(4) 3_465
N1 C5 1.348(5) .
N1 C1 1.360(6) .
N2 C6 1.345(5) .
N2 C10 1.362(5) .
N3 C14 1.334(5) .
N3 C12 1.378(6) .
N3 C11 1.474(5) .
N4 C14 1.319(5) .
N4 C13 1.384(6) .
N4 C15 1.469(5) .
N5 C20 1.344(5) .
N5 C19 1.369(5) .
N6 C21 1.344(6) .
N6 C25 1.356(6) .
N7 C75 1.104(16) .
N8 C77 1.103(6) .
C1 C2 1.371(7) .
C2 C3 1.384(7) .
C3 C4 1.381(7) .
C4 C5 1.386(6) .
C5 C6 1.487(6) 2_675
C6 C7 1.381(6) .
C6 C5 1.487(6) 3_465
C7 C8 1.388(7) .
C8 C9 1.375(6) .
C9 C10 1.375(6) .
C9 C11 1.524(6) .
C12 C13 1.336(7) .
C15 C16 1.486(6) .
C16 C20 1.391(6) .
C16 C17 1.394(6) .
C17 C18 1.374(6) .
C18 C19 1.382(6) .
C19 C21 1.467(6) 2_675
C21 C22 1.400(7) .
C21 C19 1.467(6) 3_465
C22 C23 1.369(7) .
C23 C24 1.354(7) .
C24 C25 1.386(7) .
C26 C27 1.383(6) .
C26 C31 1.386(6) .
C26 B1 1.635(7) .
C27 C28 1.382(7) .
C28 C29 1.377(7) .
C29 C30 1.363(7) .
C30 C31 1.384(6) .
C32 C33 1.388(7) .
C32 C37 1.406(8) .
C32 B1 1.639(8) .
C33 C34 1.389(7) .
C34 C35 1.344(8) .
C35 C36 1.390(10) .
C36 C37 1.373(9) .
C38 C39 1.371(7) .
C38 C43 1.406(7) .
C38 B1 1.636(8) .
C39 C40 1.395(7) .
C40 C41 1.354(8) .
C41 C42 1.392(9) .
C42 C43 1.406(9) .
C44 C49 1.397(7) .
C44 C45 1.402(7) .
C44 B1 1.646(8) .
C45 C46 1.387(7) .
C46 C47 1.352(8) .
C47 C48 1.381(8) .
C48 C49 1.389(8) .
C50 C55 1.382(6) .
C50 C51 1.417(7) .
C50 B2 1.647(7) .
C51 C52 1.397(8) .
C52 C53 1.354(9) .
C53 C54 1.373(9) .
C54 C55 1.394(7) .
C56 C57 1.392(7) .
C56 C61 1.409(7) .
C56 B2 1.622(7) .
C57 C58 1.399(8) .
C58 C59 1.374(9) .
C59 C60 1.367(9) .
C60 C61 1.387(8) .
C62 C63 1.382(7) .
C62 C67 1.398(7) .
C62 B2 1.657(7) .
C63 C64 1.445(8) .
C64 C65 1.380(8) .
C65 C66 1.345(8) .
C66 C67 1.372(7) .
C68 C73 1.389(6) .
C68 C69 1.391(6) .
C68 B2 1.631(7) .
C69 C70 1.390(6) .
C70 C71 1.372(7) .
C71 C72 1.367(7) .
C72 C73 1.384(7) .
C74 C75 1.338(14) .
C76 C77 1.413(8) .
