#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:30:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179381 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/78/4327814.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_4327814
loop_
_publ_author_name
'Eduard N. Chygorin'
'Oksana V. Nesterova'
'Julia A. Rusanova'
'Vladimir N. Kokozay'
'Volodymyr V. Bon'
'Roman Boča'
'Andrew Ozarowski'
_publ_section_title
;
 Novel Heterometallic Schiff Base Complexes Featuring Unusual Tetranuclear
 {CoIII2FeIII2(μ-O)6} and Octanuclear {CoIII4FeIII4(μ-O)14} Cores:
 Direct Synthesis, Crystal Structures, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              386
_journal_page_last               396
_journal_paper_doi               10.1021/ic2017962
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C96 H88 Br6 Co2 Fe2 N10 O16'
_chemical_formula_weight         2346.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.336(5)
_cell_angle_beta                 101.305(5)
_cell_angle_gamma                110.023(5)
_cell_formula_units_Z            1
_cell_length_a                   11.1610(7)
_cell_length_b                   14.8168(10)
_cell_length_c                   15.9280(11)
_cell_measurement_reflns_used    925
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      14.81
_cell_measurement_theta_min      2.86
_cell_volume                     2389.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.1672
_diffrn_reflns_av_sigmaI/netI    0.2939
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26954
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    3.217
_exptl_absorpt_correction_T_max  0.8821
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       stick
_exptl_crystal_F_000             1178
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.949
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.2435
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0662P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1936
_reflns_number_gt                2947
_reflns_number_total             8397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2017962_si_001.cif
_cod_data_source_block           601
_cod_database_code               4327814
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Co1 Co 0.54192(15) 0.19066(12) 0.22382(10) 0.0359(5) Uani 1 1 d .
Fe1 Fe 0.59019(15) 0.10243(12) 0.05852(10) 0.0335(5) Uani 1 1 d .
Br1 Br 0.32671(14) 0.04147(11) 0.60753(9) 0.0630(5) Uani 1 1 d .
Br2 Br 1.24665(13) 0.49084(10) 0.11776(10) 0.0609(5) Uani 1 1 d .
Br3 Br 0.61882(18) 0.69759(12) 0.33714(12) 0.0931(6) Uani 1 1 d .
N1 N 0.6560(9) 0.2435(7) 0.3383(6) 0.037(3) Uani 1 1 d .
N2 N 0.6204(9) 0.2338(7) 0.0056(5) 0.030(2) Uani 1 1 d .
N3 N 0.3957(9) 0.2256(8) 0.2394(5) 0.037(3) Uani 1 1 d .
N4 N 0.0359(11) 0.1895(10) 0.5472(9) 0.068(4) Uani 1 1 d .
N5 N 0.1872(15) 0.7029(10) 0.2410(11) 0.085(5) Uani 1 1 d .
O1 O 0.4683(8) 0.0712(6) 0.2625(5) 0.047(2) Uani 1 1 d .
O2 O 0.4530(7) 0.1289(5) 0.1073(4) 0.034(2) Uani 1 1 d .
O3 O 0.6702(7) 0.1515(5) 0.1855(4) 0.035(2) Uani 1 1 d .
O4 O 0.4639(7) 0.0385(5) -0.0567(5) 0.0347(19) Uani 1 1 d .
O5 O 0.7672(7) 0.1205(5) 0.0424(4) 0.0323(19) Uani 1 1 d .
O6 O 0.6207(7) 0.3121(6) 0.1883(5) 0.043(2) Uani 1 1 d .
O7 O 0.0251(10) 0.2004(8) 0.6863(7) 0.087(3) Uani 1 1 d .
O8 O 0.2486(11) 0.6705(9) 0.3784(8) 0.096(4) Uani 1 1 d .
C1 C 0.3678(13) 0.0528(10) 0.4975(8) 0.040(3) Uani 1 1 d .
C2 C 0.4697(11) 0.1339(9) 0.4923(7) 0.039(3) Uani 1 1 d .
H2 H 0.5167 0.1823 0.5426 0.047 Uiso 1 1 calc R
C3 C 0.5067(12) 0.1470(9) 0.4106(8) 0.035(3) Uani 1 1 d .
C4 C 0.4421(11) 0.0709(9) 0.3375(9) 0.038(3) Uani 1 1 d .
C5 C 0.7916(11) 0.1654(9) 0.2448(8) 0.041(3) Uani 1 1 d .
H5A H 0.8517 0.1511 0.2121 0.049 Uiso 1 1 calc R
H5B H 0.7750 0.1192 0.2861 0.049 Uiso 1 1 calc R
C6 C 0.8547(11) 0.2655(9) 0.2936(7) 0.033(3) Uani 1 1 d .
C7 C 0.7901(10) 0.3071(9) 0.3420(7) 0.035(3) Uani 1 1 d .
C8 C 0.6236(10) 0.2227(7) 0.4087(7) 0.030(3) Uani 1 1 d .
H8 H 0.6811 0.2602 0.4624 0.036 Uiso 1 1 calc R
C9 C 0.8498(12) 0.4020(9) 0.3904(7) 0.038(3) Uani 1 1 d .
H9 H 0.8047 0.4289 0.4239 0.045 Uiso 1 1 calc R
C10 C 0.9791(12) 0.4551(9) 0.3871(7) 0.046(3) Uani 1 1 d .
H10 H 1.0219 0.5196 0.4190 0.055 Uiso 1 1 calc R
C11 C 1.0443(12) 0.4179(10) 0.3405(7) 0.047(4) Uani 1 1 d .
H11 H 1.1313 0.4567 0.3390 0.056 Uiso 1 1 calc R
C12 C 0.9852(12) 0.3221(10) 0.2938(7) 0.044(3) Uani 1 1 d .
H12 H 1.0331 0.2955 0.2624 0.053 Uiso 1 1 calc R
C13 C 0.4433(11) 0.0865(8) -0.1294(7) 0.038(3) Uani 1 1 d .
H13A H 0.3657 0.0420 -0.1746 0.045 Uiso 1 1 calc R
H13B H 0.5207 0.1022 -0.1547 0.045 Uiso 1 1 calc R
C14 C 0.8672(13) 0.2036(8) 0.0578(7) 0.038(3) Uani 1 1 d .
C15 C 0.8577(11) 0.2950(10) 0.0556(7) 0.036(3) Uani 1 1 d .
C16 C 0.7321(12) 0.3043(8) 0.0216(7) 0.035(3) Uani 1 1 d .
H16 H 0.7331 0.3665 0.0106 0.042 Uiso 1 1 calc R
C17 C 0.5060(12) 0.2503(9) -0.0357(8) 0.036(3) Uani 1 1 d .
C18 C 0.4222(12) 0.1778(9) -0.1030(8) 0.039(3) Uani 1 1 d .
C19 C 0.3060(12) 0.1887(10) -0.1438(8) 0.048(4) Uani 1 1 d .
H19 H 0.2452 0.1392 -0.1899 0.058 Uiso 1 1 calc R
C20 C 0.2781(14) 0.2667(11) -0.1196(10) 0.058(4) Uani 1 1 d .
H20 H 0.1980 0.2714 -0.1484 0.069 Uiso 1 1 calc R
C21 C 0.3642(15) 0.3402(11) -0.0535(10) 0.058(4) Uani 1 1 d .
H21 H 0.3461 0.3966 -0.0372 0.070 Uiso 1 1 calc R
C22 C 0.4794(12) 0.3290(10) -0.0109(8) 0.044(3) Uani 1 1 d .
H22 H 0.5394 0.3778 0.0361 0.053 Uiso 1 1 calc R
C23 C 0.9725(13) 0.3818(9) 0.0701(7) 0.045(3) Uani 1 1 d .
H23 H 0.9650 0.4433 0.0663 0.054 Uiso 1 1 calc R
C24 C 1.0932(12) 0.3743(9) 0.0896(7) 0.040(3) Uani 1 1 d .
C25 C 1.1067(12) 0.2860(10) 0.0927(7) 0.043(3) Uani 1 1 d .
H25 H 1.1921 0.2835 0.1067 0.051 Uiso 1 1 calc R
C26 C 0.9967(11) 0.1999(8) 0.0754(7) 0.034(3) Uani 1 1 d .
H26 H 1.0072 0.1390 0.0754 0.041 Uiso 1 1 calc R
C27 C 0.3178(12) 0.1066(9) 0.0729(7) 0.049(4) Uani 1 1 d .
H27A H 0.2849 0.0500 0.0249 0.058 Uiso 1 1 calc R
H27B H 0.3068 0.1627 0.0477 0.058 Uiso 1 1 calc R
C28 C 0.2347(11) 0.0835(9) 0.1371(8) 0.036(3) Uani 1 1 d .
C29 C 0.2715(12) 0.1472(9) 0.2167(8) 0.045(3) Uani 1 1 d .
C30 C 0.4034(12) 0.3145(10) 0.2591(8) 0.049(4) Uani 1 1 d .
H30 H 0.3287 0.3237 0.2725 0.059 Uiso 1 1 calc R
C31 C 0.5139(13) 0.3986(9) 0.2623(8) 0.047(4) Uani 1 1 d .
C32 C 0.6199(12) 0.3911(10) 0.2243(8) 0.042(3) Uani 1 1 d .
C33 C 0.7197(12) 0.4811(9) 0.2235(8) 0.049(4) Uani 1 1 d .
H33 H 0.7883 0.4798 0.1969 0.059 Uiso 1 1 calc R
C34 C 0.7225(14) 0.5700(10) 0.2592(8) 0.061(4) Uani 1 1 d .
H34 H 0.7946 0.6280 0.2607 0.073 Uiso 1 1 calc R
C35 C 0.6198(16) 0.5742(11) 0.2929(11) 0.076(5) Uani 1 1 d .
C36 C 0.5176(13) 0.4907(11) 0.2945(9) 0.063(4) Uani 1 1 d .
H36 H 0.4478 0.4956 0.3181 0.076 Uiso 1 1 calc R
C37 C 0.1895(12) 0.1337(9) 0.2748(8) 0.043(3) Uani 1 1 d .
H37 H 0.2148 0.1774 0.3282 0.051 Uiso 1 1 calc R
C38 C 0.0712(15) 0.0552(10) 0.2522(10) 0.065(4) Uani 1 1 d .
H38 H 0.0132 0.0474 0.2897 0.078 Uiso 1 1 calc R
C39 C 0.0334(13) -0.0140(11) 0.1751(10) 0.060(4) Uani 1 1 d .
H39 H -0.0458 -0.0697 0.1618 0.071 Uiso 1 1 calc R
C40 C 0.1193(13) 0.0041(9) 0.1190(8) 0.049(4) Uani 1 1 d .
H40 H 0.0961 -0.0407 0.0665 0.059 Uiso 1 1 calc R
C41 C 0.3384(12) -0.0148(10) 0.3475(9) 0.053(4) Uani 1 1 d .
H41 H 0.2924 -0.0674 0.3002 0.064 Uiso 1 1 calc R
C42 C 0.3073(12) -0.0190(10) 0.4273(9) 0.048(4) Uani 1 1 d .
H42 H 0.2390 -0.0759 0.4331 0.058 Uiso 1 1 calc R
C43 C 0.0460(15) 0.1621(12) 0.6223(13) 0.082(6) Uani 1 1 d .
H43A H 0.0718 0.1078 0.6281 0.098 Uiso 1 1 calc R
C44 C 0.0738(15) 0.1411(12) 0.4802(10) 0.099(6) Uani 1 1 d .
H44A H 0.0963 0.0873 0.5009 0.148 Uiso 1 1 calc R
H44B H 0.1503 0.1877 0.4658 0.148 Uiso 1 1 calc R
H44C H 0.0006 0.1153 0.4282 0.148 Uiso 1 1 calc R
C45 C 0.008(2) 0.2739(13) 0.5324(11) 0.126(8) Uani 1 1 d .
H45A H -0.0460 0.2849 0.5710 0.189 Uiso 1 1 calc R
H45B H -0.0399 0.2647 0.4717 0.189 Uiso 1 1 calc R
H45C H 0.0904 0.3305 0.5442 0.189 Uiso 1 1 calc R
C46 C 0.178(3) 0.6757(16) 0.3132(16) 0.135(10) Uani 1 1 d .
H46A H 0.0891 0.6524 0.3169 0.163 Uiso 1 1 calc R
C47 C 0.327(3) 0.7459(17) 0.2360(14) 0.197(12) Uani 1 1 d .
H47A H 0.3774 0.7960 0.2875 0.296 Uiso 1 1 calc R
H47B H 0.3311 0.7755 0.1836 0.296 Uiso 1 1 calc R
H47C H 0.3634 0.6947 0.2336 0.296 Uiso 1 1 calc R
C48 C 0.096(3) 0.708(3) 0.1682(15) 0.28(2) Uani 1 1 d .
H48A H 0.0601 0.7571 0.1848 0.421 Uiso 1 1 calc R
H48B H 0.0248 0.6446 0.1475 0.421 Uiso 1 1 calc R
H48C H 0.1408 0.7273 0.1217 0.421 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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'
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
O1 Co1 O3 92.5(3) . .
O1 Co1 O2 90.0(3) . .
O3 Co1 O2 78.1(3) . .
O1 Co1 O6 178.1(3) . .
O3 Co1 O6 87.0(3) . .
O2 Co1 O6 91.8(3) . .
O1 Co1 N1 88.8(4) . .
O3 Co1 N1 91.5(3) . .
O2 Co1 N1 169.4(3) . .
O6 Co1 N1 89.4(4) . .
O1 Co1 N3 90.3(4) . .
O3 Co1 N3 169.0(3) . .
O2 Co1 N3 91.3(3) . .
O6 Co1 N3 90.5(4) . .
N1 Co1 N3 99.2(4) . .
O4 Fe1 O5 95.1(3) 2_655 .
O4 Fe1 O2 100.3(3) 2_655 .
O5 Fe1 O2 158.4(3) . .
O4 Fe1 O3 100.1(3) 2_655 .
O5 Fe1 O3 88.6(3) . .
O2 Fe1 O3 73.9(3) . .
O4 Fe1 O4 73.8(4) 2_655 .
O5 Fe1 O4 106.7(3) . .
O2 Fe1 O4 92.1(3) . .
O3 Fe1 O4 163.8(3) . .
O4 Fe1 N2 156.8(3) 2_655 .
O5 Fe1 N2 83.6(3) . .
O2 Fe1 N2 87.9(3) . .
O3 Fe1 N2 103.0(3) . .
O4 Fe1 N2 84.4(3) . .
C8 N1 C7 119.4(10) . .
C8 N1 Co1 124.6(8) . .
C7 N1 Co1 115.9(7) . .
C16 N2 C17 118.4(10) . .
C16 N2 Fe1 123.4(8) . .
C17 N2 Fe1 117.1(7) . .
C30 N3 C29 120.4(10) . .
C30 N3 Co1 124.0(9) . .
C29 N3 Co1 115.2(8) . .
C43 N4 C45 122.5(14) . .
C43 N4 C44 118.4(14) . .
C45 N4 C44 118.4(14) . .
C46 N5 C48 134(2) . .
C46 N5 C47 112(2) . .
C48 N5 C47 114(2) . .
C4 O1 Co1 120.4(8) . .
C27 O2 Co1 123.4(6) . .
C27 O2 Fe1 132.7(6) . .
Co1 O2 Fe1 103.8(3) . .
C5 O3 Co1 120.3(6) . .
C5 O3 Fe1 136.4(6) . .
Co1 O3 Fe1 103.2(3) . .
C13 O4 Fe1 127.0(6) . 2_655
C13 O4 Fe1 125.3(6) . .
Fe1 O4 Fe1 106.2(4) 2_655 .
C14 O5 Fe1 126.1(7) . .
C32 O6 Co1 122.6(8) . .
C42 C1 C2 119.3(11) . .
C42 C1 Br1 122.7(11) . .
C2 C1 Br1 117.8(11) . .
C1 C2 C3 120.7(11) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C8 C3 C4 119.3(11) . .
C8 C3 C2 120.1(11) . .
C4 C3 C2 119.0(11) . .
O1 C4 C3 125.6(11) . .
O1 C4 C41 116.5(12) . .
C3 C4 C41 117.9(12) . .
O3 C5 C6 111.7(9) . .
O3 C5 H5A 109.3 . .
C6 C5 H5A 109.3 . .
O3 C5 H5B 109.3 . .
C6 C5 H5B 109.3 . .
H5A C5 H5B 107.9 . .
C7 C6 C12 117.8(11) . .
C7 C6 C5 121.8(10) . .
C12 C6 C5 120.4(10) . .
C6 C7 C9 122.6(11) . .
C6 C7 N1 114.1(11) . .
C9 C7 N1 123.3(10) . .
N1 C8 C3 123.1(10) . .
N1 C8 H8 118.5 . .
C3 C8 H8 118.5 . .
C10 C9 C7 117.0(11) . .
C10 C9 H9 121.5 . .
C7 C9 H9 121.5 . .
C11 C10 C9 122.2(12) . .
C11 C10 H10 118.9 . .
C9 C10 H10 118.9 . .
C10 C11 C12 120.6(12) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C11 C12 C6 119.8(11) . .
C11 C12 H12 120.1 . .
C6 C12 H12 120.1 . .
O4 C13 C18 111.4(9) . .
O4 C13 H13A 109.4 . .
C18 C13 H13A 109.4 . .
O4 C13 H13B 109.4 . .
C18 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
O5 C14 C15 125.1(11) . .
O5 C14 C26 117.3(10) . .
C15 C14 C26 117.5(11) . .
C14 C15 C23 121.3(10) . .
C14 C15 C16 121.3(11) . .
C23 C15 C16 116.3(11) . .
N2 C16 C15 124.1(11) . .
N2 C16 H16 118.0 . .
C15 C16 H16 118.0 . .
C22 C17 C18 121.7(11) . .
C22 C17 N2 123.6(11) . .
C18 C17 N2 114.7(10) . .
C17 C18 C19 116.9(12) . .
C17 C18 C13 123.7(11) . .
C19 C18 C13 119.2(12) . .
C20 C19 C18 122.0(13) . .
C20 C19 H19 119.0 . .
C18 C19 H19 119.0 . .
C19 C20 C21 120.7(12) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C20 C21 C22 117.8(12) . .
C20 C21 H21 121.1 . .
C22 C21 H21 121.1 . .
C17 C22 C21 120.8(12) . .
C17 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C24 C23 C15 118.6(11) . .
C24 C23 H23 120.7 . .
C15 C23 H23 120.7 . .
C23 C24 C25 121.9(11) . .
C23 C24 Br2 118.7(9) . .
C25 C24 Br2 119.4(9) . .
C24 C25 C26 120.8(11) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
C25 C26 C14 119.8(10) . .
C25 C26 H26 120.1 . .
C14 C26 H26 120.1 . .
O2 C27 C28 114.8(9) . .
O2 C27 H27A 108.6 . .
C28 C27 H27A 108.6 . .
O2 C27 H27B 108.6 . .
C28 C27 H27B 108.6 . .
H27A C27 H27B 107.5 . .
C40 C28 C29 118.4(12) . .
C40 C28 C27 121.9(11) . .
C29 C28 C27 119.6(11) . .
C37 C29 C28 121.3(12) . .
C37 C29 N3 119.6(11) . .
C28 C29 N3 119.0(11) . .
N3 C30 C31 125.1(11) . .
N3 C30 H30 117.4 . .
C31 C30 H30 117.4 . .
C36 C31 C30 120.3(12) . .
C36 C31 C32 119.3(13) . .
C30 C31 C32 120.2(11) . .
O6 C32 C33 120.5(12) . .
O6 C32 C31 123.9(12) . .
C33 C32 C31 115.5(12) . .
C34 C33 C32 123.4(13) . .
C34 C33 H33 118.3 . .
C32 C33 H33 118.3 . .
C35 C34 C33 119.3(13) . .
C35 C34 H34 120.4 . .
C33 C34 H34 120.4 . .
C36 C35 C34 121.0(13) . .
C36 C35 Br3 119.6(12) . .
C34 C35 Br3 119.5(12) . .
C35 C36 C31 121.5(13) . .
C35 C36 H36 119.3 . .
C31 C36 H36 119.3 . .
C38 C37 C29 118.4(12) . .
C38 C37 H37 120.8 . .
C29 C37 H37 120.8 . .
C37 C38 C39 122.3(13) . .
C37 C38 H38 118.9 . .
C39 C38 H38 118.9 . .
C40 C39 C38 116.6(13) . .
C40 C39 H39 121.7 . .
C38 C39 H39 121.7 . .
C28 C40 C39 122.8(13) . .
C28 C40 H40 118.6 . .
C39 C40 H40 118.6 . .
C42 C41 C4 118.7(13) . .
C42 C41 H41 120.7 . .
C4 C41 H41 120.7 . .
C1 C42 C41 124.2(13) . .
C1 C42 H42 117.9 . .
C41 C42 H42 117.9 . .
O7 C43 N4 125.4(17) . .
O7 C43 H43A 117.3 . .
N4 C43 H43A 117.3 . .
N4 C44 H44A 109.5 . .
N4 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N4 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N4 C45 H45A 109.5 . .
N4 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N4 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O8 C46 N5 139(3) . .
O8 C46 H46A 110.6 . .
N5 C46 H46A 110.6 . .
N5 C47 H47A 109.5 . .
N5 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N5 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N5 C48 H48A 109.5 . .
N5 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
N5 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.896(8) .
Co1 O3 1.899(7) .
Co1 O2 1.899(7) .
Co1 O6 1.906(8) .
Co1 N1 1.924(9) .
Co1 N3 1.925(9) .
Fe1 O4 1.960(7) 2_655
Fe1 O5 1.972(7) .
Fe1 O2 1.981(7) .
Fe1 O3 1.997(7) .
Fe1 O4 2.000(7) .
Fe1 N2 2.140(9) .
Br1 C1 1.904(11) .
Br2 C24 1.909(12) .
Br3 C35 1.902(14) .
N1 C8 1.277(12) .
N1 C7 1.457(13) .
N2 C16 1.283(13) .
N2 C17 1.427(13) .
N3 C30 1.294(13) .
N3 C29 1.423(14) .
N4 C43 1.295(18) .
N4 C45 1.417(16) .
N4 C44 1.441(17) .
N5 C46 1.26(2) .
N5 C48 1.41(2) .
N5 C47 1.49(2) .
O1 C4 1.284(13) .
O2 C27 1.410(12) .
O3 C5 1.429(11) .
O4 C13 1.435(11) .
O4 Fe1 1.960(7) 2_655
O5 C14 1.311(12) .
O6 C32 1.259(13) .
O7 C43 1.221(15) .
O8 C46 1.20(2) .
C1 C42 1.352(16) .
C1 C2 1.366(16) .
C2 C3 1.450(15) .
C2 H2 0.9500 .
C3 C8 1.407(15) .
C3 C4 1.421(16) .
C4 C41 1.442(16) .
C5 C6 1.467(15) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.389(14) .
C6 C12 1.410(15) .
C7 C9 1.403(15) .
C8 H8 0.9500 .
C9 C10 1.401(15) .
C9 H9 0.9500 .
C10 C11 1.340(15) .
C10 H10 0.9500 .
C11 C12 1.405(15) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.488(15) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.396(14) .
C14 C26 1.438(15) .
C15 C23 1.432(15) .
C15 C16 1.458(14) .
C16 H16 0.9500 .
C17 C22 1.342(15) .
C17 C18 1.372(15) .
C18 C19 1.400(15) .
C19 C20 1.340(16) .
C19 H19 0.9500 .
C20 C21 1.375(17) .
C20 H20 0.9500 .
C21 C22 1.402(15) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.367(15) .
C23 H23 0.9500 .
C24 C25 1.371(14) .
C25 C26 1.393(15) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.499(15) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C40 1.371(15) .
C28 C29 1.405(15) .
C29 C37 1.405(15) .
C30 C31 1.411(16) .
C30 H30 0.9500 .
C31 C36 1.396(16) .
C31 C32 1.461(16) .
C32 C33 1.418(16) .
C33 C34 1.375(16) .
C33 H33 0.9500 .
C34 C35 1.374(18) .
C34 H34 0.9500 .
C35 C36 1.373(18) .
C36 H36 0.9500 .
C37 C38 1.382(16) .
C37 H37 0.9500 .
C38 C39 1.415(17) .
C38 H38 0.9500 .
C39 C40 1.412(16) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C42 1.383(16) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 H43A 0.9500 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9500 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8 O8 0.95 2.51 3.405(16) 157.6 2_666
C27 H27A O5 0.99 2.47 3.402(14) 156.0 2_655
C48 H48A O7 0.98 2.54 3.31(2) 135.1 2_566
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_4
O1 Co1 N1 C8 -35.4(9) . .
O3 Co1 N1 C8 -127.9(9) . .
O2 Co1 N1 C8 -118.6(19) . .
O6 Co1 N1 C8 145.1(9) . .
N3 Co1 N1 C8 54.7(9) . .
O1 Co1 N1 C7 141.1(8) . .
O3 Co1 N1 C7 48.6(8) . .
O2 Co1 N1 C7 58(2) . .
O6 Co1 N1 C7 -38.4(8) . .
N3 Co1 N1 C7 -128.9(8) . .
O4 Fe1 N2 C16 -124.7(9) 2_655 .
O5 Fe1 N2 C16 -36.5(8) . .
O2 Fe1 N2 C16 123.6(8) . .
O3 Fe1 N2 C16 50.6(9) . .
O4 Fe1 N2 C16 -144.0(8) . .
O4 Fe1 N2 C17 67.2(11) 2_655 .
O5 Fe1 N2 C17 155.4(8) . .
O2 Fe1 N2 C17 -44.5(7) . .
O3 Fe1 N2 C17 -117.5(7) . .
O4 Fe1 N2 C17 47.9(7) . .
O1 Co1 N3 C30 150.0(9) . .
O3 Co1 N3 C30 -105(2) . .
O2 Co1 N3 C30 -120.1(9) . .
O6 Co1 N3 C30 -28.3(9) . .
N1 Co1 N3 C30 61.2(10) . .
O1 Co1 N3 C29 -37.9(8) . .
O3 Co1 N3 C29 67(2) . .
O2 Co1 N3 C29 52.1(8) . .
O6 Co1 N3 C29 143.9(8) . .
N1 Co1 N3 C29 -126.7(8) . .
O3 Co1 O1 C4 133.7(8) . .
O2 Co1 O1 C4 -148.2(8) . .
O6 Co1 O1 C4 57(11) . .
N1 Co1 O1 C4 42.3(8) . .
N3 Co1 O1 C4 -56.9(9) . .
O1 Co1 O2 C27 77.0(8) . .
O3 Co1 O2 C27 169.6(9) . .
O6 Co1 O2 C27 -103.8(8) . .
N1 Co1 O2 C27 160.1(19) . .
N3 Co1 O2 C27 -13.2(9) . .
O1 Co1 O2 Fe1 -100.2(4) . .
O3 Co1 O2 Fe1 -7.6(3) . .
O6 Co1 O2 Fe1 79.0(4) . .
N1 Co1 O2 Fe1 -17(2) . .
N3 Co1 O2 Fe1 169.6(4) . .
O4 Fe1 O2 C27 -71.8(10) 2_655 .
O5 Fe1 O2 C27 153.2(10) . .
O3 Fe1 O2 C27 -169.5(10) . .
O4 Fe1 O2 C27 2.1(10) . .
N2 Fe1 O2 C27 86.3(10) . .
O4 Fe1 O2 Co1 105.0(3) 2_655 .
O5 Fe1 O2 Co1 -30.0(9) . .
O3 Fe1 O2 Co1 7.3(3) . .
O4 Fe1 O2 Co1 178.9(4) . .
N2 Fe1 O2 Co1 -96.9(4) . .
O1 Co1 O3 C5 -85.7(8) . .
O2 Co1 O3 C5 -175.1(8) . .
O6 Co1 O3 C5 92.4(8) . .
N1 Co1 O3 C5 3.1(8) . .
N3 Co1 O3 C5 169.6(19) . .
O1 Co1 O3 Fe1 96.9(4) . .
O2 Co1 O3 Fe1 7.5(3) . .
O6 Co1 O3 Fe1 -85.0(3) . .
N1 Co1 O3 Fe1 -174.3(4) . .
N3 Co1 O3 Fe1 -8(2) . .
O4 Fe1 O3 C5 78.1(10) 2_655 .
O5 Fe1 O3 C5 -16.9(10) . .
O2 Fe1 O3 C5 176.0(10) . .
O4 Fe1 O3 C5 144.3(12) . .
N2 Fe1 O3 C5 -100.1(10) . .
O4 Fe1 O3 Co1 -105.2(3) 2_655 .
O5 Fe1 O3 Co1 159.8(4) . .
O2 Fe1 O3 Co1 -7.3(3) . .
O4 Fe1 O3 Co1 -39.0(12) . .
N2 Fe1 O3 Co1 76.7(4) . .
O4 Fe1 O4 C13 -166.8(9) 2_655 .
O5 Fe1 O4 C13 -76.2(7) . .
O2 Fe1 O4 C13 93.1(7) . .
O3 Fe1 O4 C13 123.4(11) . .
N2 Fe1 O4 C13 5.4(7) . .
O4 Fe1 O4 Fe1 0.0 2_655 2_655
O5 Fe1 O4 Fe1 90.6(3) . 2_655
O2 Fe1 O4 Fe1 -100.1(3) . 2_655
O3 Fe1 O4 Fe1 -69.8(12) . 2_655
N2 Fe1 O4 Fe1 172.2(4) . 2_655
O4 Fe1 O5 C14 -162.9(8) 2_655 .
O2 Fe1 O5 C14 -27.3(13) . .
O3 Fe1 O5 C14 -62.9(8) . .
O4 Fe1 O5 C14 122.5(8) . .
N2 Fe1 O5 C14 40.4(8) . .
O1 Co1 O6 C32 -74(11) . .
O3 Co1 O6 C32 -150.6(9) . .
O2 Co1 O6 C32 131.5(9) . .
N1 Co1 O6 C32 -59.1(9) . .
N3 Co1 O6 C32 40.1(9) . .
C42 C1 C2 C3 4.7(17) . .
Br1 C1 C2 C3 179.7(7) . .
C1 C2 C3 C8 -170.2(10) . .
C1 C2 C3 C4 -4.7(15) . .
Co1 O1 C4 C3 -27.0(15) . .
Co1 O1 C4 C41 153.3(7) . .
C8 C3 C4 O1 -11.7(17) . .
C2 C3 C4 O1 -177.3(10) . .
C8 C3 C4 C41 168.0(10) . .
C2 C3 C4 C41 2.4(15) . .
Co1 O3 C5 C6 -49.8(11) . .
Fe1 O3 C5 C6 126.5(9) . .
O3 C5 C6 C7 55.6(14) . .
O3 C5 C6 C12 -125.4(10) . .
C12 C6 C7 C9 -0.3(17) . .
C5 C6 C7 C9 178.7(10) . .
C12 C6 C7 N1 -179.9(10) . .
C5 C6 C7 N1 -0.9(15) . .
C8 N1 C7 C6 122.2(11) . .
Co1 N1 C7 C6 -54.5(11) . .
C8 N1 C7 C9 -57.4(15) . .
Co1 N1 C7 C9 125.9(10) . .
C7 N1 C8 C3 -166.2(10) . .
Co1 N1 C8 C3 10.1(15) . .
C4 C3 C8 N1 20.9(16) . .
C2 C3 C8 N1 -173.7(10) . .
C6 C7 C9 C10 1.1(17) . .
N1 C7 C9 C10 -179.4(10) . .
C7 C9 C10 C11 -0.3(17) . .
C9 C10 C11 C12 -1.2(18) . .
C10 C11 C12 C6 2.0(17) . .
C7 C6 C12 C11 -1.3(16) . .
C5 C6 C12 C11 179.7(10) . .
Fe1 O4 C13 C18 146.5(8) 2_655 .
Fe1 O4 C13 C18 -49.4(11) . .
Fe1 O5 C14 C15 -26.2(15) . .
Fe1 O5 C14 C26 156.0(7) . .
O5 C14 C15 C23 -177.6(10) . .
C26 C14 C15 C23 0.1(16) . .
O5 C14 C15 C16 -10.1(17) . .
C26 C14 C15 C16 167.7(10) . .
C17 N2 C16 C15 -173.7(9) . .
Fe1 N2 C16 C15 18.3(14) . .
C14 C15 C16 N2 12.4(17) . .
C23 C15 C16 N2 -179.5(10) . .
C16 N2 C17 C22 -46.9(16) . .
Fe1 N2 C17 C22 121.8(11) . .
C16 N2 C17 C18 134.1(11) . .
Fe1 N2 C17 C18 -57.2(11) . .
C22 C17 C18 C19 -1.2(17) . .
N2 C17 C18 C19 177.7(9) . .
C22 C17 C18 C13 -176.1(11) . .
N2 C17 C18 C13 2.8(16) . .
O4 C13 C18 C17 52.5(14) . .
O4 C13 C18 C19 -122.2(11) . .
C17 C18 C19 C20 1.1(18) . .
C13 C18 C19 C20 176.2(11) . .
C18 C19 C20 C21 0(2) . .
C19 C20 C21 C22 -2(2) . .
C18 C17 C22 C21 -0.2(18) . .
N2 C17 C22 C21 -179.0(10) . .
C20 C21 C22 C17 1.7(19) . .
C14 C15 C23 C24 -2.4(17) . .
C16 C15 C23 C24 -170.5(10) . .
C15 C23 C24 C25 2.2(17) . .
C15 C23 C24 Br2 -175.2(8) . .
C23 C24 C25 C26 0.3(18) . .
Br2 C24 C25 C26 177.7(8) . .
C24 C25 C26 C14 -2.7(17) . .
O5 C14 C26 C25 -179.7(10) . .
C15 C14 C26 C25 2.4(16) . .
Co1 O2 C27 C28 -31.5(14) . .
Fe1 O2 C27 C28 144.8(8) . .
O2 C27 C28 C40 -133.0(11) . .
O2 C27 C28 C29 50.4(15) . .
C40 C28 C29 C37 -3.4(17) . .
C27 C28 C29 C37 173.3(11) . .
C40 C28 C29 N3 175.2(10) . .
C27 C28 C29 N3 -8.1(16) . .
C30 N3 C29 C37 -56.3(16) . .
Co1 N3 C29 C37 131.2(9) . .
C30 N3 C29 C28 125.1(12) . .
Co1 N3 C29 C28 -47.4(13) . .
C29 N3 C30 C31 -164.1(12) . .
Co1 N3 C30 C31 7.7(17) . .
N3 C30 C31 C36 -172.2(12) . .
N3 C30 C31 C32 13.7(19) . .
Co1 O6 C32 C33 153.6(9) . .
Co1 O6 C32 C31 -31.8(15) . .
C36 C31 C32 O6 -174.9(11) . .
C30 C31 C32 O6 -0.7(19) . .
C36 C31 C32 C33 -0.1(17) . .
C30 C31 C32 C33 174.1(11) . .
O6 C32 C33 C34 178.0(11) . .
C31 C32 C33 C34 3.0(18) . .
C32 C33 C34 C35 -4(2) . .
C33 C34 C35 C36 3(2) . .
C33 C34 C35 Br3 -176.9(10) . .
C34 C35 C36 C31 0(2) . .
Br3 C35 C36 C31 179.7(10) . .
C30 C31 C36 C35 -175.5(13) . .
C32 C31 C36 C35 -1(2) . .
C28 C29 C37 C38 0.5(18) . .
N3 C29 C37 C38 -178.1(11) . .
C29 C37 C38 C39 3.1(19) . .
C37 C38 C39 C40 -3.7(19) . .
C29 C28 C40 C39 2.8(17) . .
C27 C28 C40 C39 -173.8(11) . .
C38 C39 C40 C28 0.6(18) . .
O1 C4 C41 C42 179.5(10) . .
C3 C4 C41 C42 -0.2(16) . .
C2 C1 C42 C41 -2.4(18) . .
Br1 C1 C42 C41 -177.2(9) . .
C4 C41 C42 C1 0.2(18) . .
C45 N4 C43 O7 5(3) . .
C44 N4 C43 O7 175.3(15) . .
C48 N5 C46 O8 -178(3) . .
C47 N5 C46 O8 -4(4) . .
