#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:28:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179112 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/74/4307446.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_4307446
loop_
_publ_author_name
'Long Jiang'
'Hye Jin Choi'
'Xiao-Long Feng'
'Tong-Bu Lu'
'Jeffrey R. Long'
_publ_section_title
;
Syntheses, Structures, and Magnetic Properties of the Face-Centered Cubic
Clusters [Tp8(H2O)12M6Fe8(CN)24]4+ (M = Co, Ni)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2181
_journal_page_last               2186
_journal_paper_doi               10.1021/ic061924b
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C144 H214 B8 Cl4 Co6 Fe8 N72 O47'
_chemical_formula_weight         4734.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_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                90.00
_cell_formula_units_Z            1
_cell_length_a                   17.5455(3)
_cell_length_b                   17.5455(3)
_cell_length_c                   17.5455(3)
_cell_measurement_reflns_used    1927
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      2.60
_cell_volume                     5401.29(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  '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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5811
_diffrn_reflns_theta_full        23.99
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  0.7265
_exptl_absorpt_correction_T_min  0.6549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         831
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1553P)²+11.6400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2431
_reflns_number_gt                605
_reflns_number_total             831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061924bsi20061009_011911.cif
_cod_data_source_block           0512184m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4307446
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
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 0.19800(6) 0.19800(6) 0.19800(6) 0.0506(8) Uani 1 6 d S . .
Co1 Co 0.0000 0.26848(14) 0.0000 0.0541(8) Uani 1 8 d S . .
N1 N 0.3130(3) 0.3130(3) 0.2162(6) 0.100(3) Uani 1 2 d SDU . .
N2 N 0.2720(3) 0.2720(3) 0.1650(5) 0.100(3) Uani 1 2 d SDU . .
C1 C 0.3189(8) 0.2667(9) 0.0942(9) 0.088(3) Uani 0.50 1 d PDU . .
H1A H 0.3074 0.2354 0.0508 0.106 Uiso 0.50 1 d PR . .
C3 C 0.3826(8) 0.3405(8) 0.1762(9) 0.094(3) Uani 0.50 1 d PDU . .
H3A H 0.4204 0.3720 0.2000 0.113 Uiso 0.50 1 d PR . .
C2 C 0.3851(9) 0.3167(9) 0.1041(10) 0.091(3) Uani 0.50 1 d PDU . .
H2A H 0.4236 0.3273 0.0667 0.109 Uiso 0.50 1 d PR . .
C4 C 0.1254(4) 0.2309(6) 0.1254(4) 0.083(3) Uani 1 2 d S . .
B1 B 0.2990(6) 0.2990(6) 0.2990(6) 0.076(6) Uani 1 6 d S . .
H1 H 0.3312 0.3312 0.3312 0.092 Uiso 1 6 calc SR . .
N3 N 0.0805(4) 0.2505(5) 0.0805(4) 0.109(3) Uani 1 2 d S . .
O1 O 0.0000(4) 0.3886(5) 0.0000(4) 0.178(9) Uani 1 8 d SRU . .
H1B H 0.0000 0.4008 -0.0475 0.268 Uiso 0.50 2 d SPR . .
O2 O 0.0000 0.1500 0.0000 0.250 Uani 1 8 d SU . .
H2B H -0.0326 0.1336 -0.0326 0.375 Uiso 0.50 2 d SPR . .
Cl1 Cl 0.5000 0.5000 0.0260(8) 0.113(4) Uani 0.44 8 d SPDU . .
O4 O 0.4215(9) 0.5000 0.0000 0.133(5) Uani 0.70 4 d SPDU . .
O5 O 0.5000 0.5000 0.1084(11) 0.125(7) Uani 0.35 8 d SPDU . .
Cl2 Cl 0.5000 0.5000 0.312(3) 0.21(2) Uani 0.23 8 d SPDU . .
O6 O 0.5000 0.5000 0.230(3) 0.21(2) Uani 0.18 8 d SPDU . .
O7 O 0.5000 0.4230(18) 0.340(3) 0.21(2) Uani 0.18 2 d SPDU . .
O8 O 0.5000 0.5000 0.5000 0.300 Uani 1 48 d S . .
H8A H 0.4509 0.5000 0.5000 0.450 Uiso 0.33 8 d SPR . .
O3 O 0.5000 0.2337 0.1442 0.172(7) Uani 0.50 2 d SPRU . .
C5 C 0.4350 0.1961 0.1128 0.166(7) Uani 0.50 1 d PRU . .
H5A H 0.4068 0.2336 0.0836 0.199 Uiso 0.50 1 d PR . .
H5B H 0.4019 0.1766 0.1525 0.199 Uiso 0.50 1 d PR . .
C6 C 0.4568(14) 0.1477(14) 0.0550(16) 0.158(7) Uani 0.50 1 d PU . .
H6A H 0.4375 0.0995 0.0812 0.237 Uiso 0.50 1 d PR . .
H6B H 0.4375 0.1556 0.0000 0.237 Uiso 1 2 d SR . .
O9 O 0.5000 0.2905 0.2905 0.250 Uani 0.50 4 d SPU . .
H9A H 0.5000 0.2465 0.2727 0.375 Uiso 0.25 2 d SPR . .
H9B H 0.5000 0.3054 0.3316 0.375 Uiso 0.25 2 d SPR . .
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'
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 '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'
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
C4 Fe1 C4 87.5(4) . 5 ?
C4 Fe1 C4 87.5(4) . 9 ?
C4 Fe1 C4 87.5(4) 5 9 ?
C4 Fe1 N2 92.6(3) . 5 ?
C4 Fe1 N2 92.6(3) 5 5 ?
C4 Fe1 N2 179.8(4) 9 5 ?
C4 Fe1 N2 92.6(3) . . ?
C4 Fe1 N2 179.8(4) 5 . ?
C4 Fe1 N2 92.6(3) 9 . ?
N2 Fe1 N2 87.2(4) 5 . ?
C4 Fe1 N2 179.8(4) . 9 ?
C4 Fe1 N2 92.6(3) 5 9 ?
C4 Fe1 N2 92.6(3) 9 9 ?
N2 Fe1 N2 87.2(4) 5 9 ?
N2 Fe1 N2 87.2(4) . 9 ?
N3 Co1 N3 162.1(5) . 3 ?
N3 Co1 N3 88.61(8) . 28 ?
N3 Co1 N3 88.61(8) 3 28 ?
N3 Co1 N3 88.61(8) . 26 ?
N3 Co1 N3 88.61(8) 3 26 ?
N3 Co1 N3 162.1(5) 28 26 ?
N3 Co1 O2 81.0(3) . . ?
N3 Co1 O2 81.0(3) 3 . ?
N3 Co1 O2 81.0(3) 28 . ?
N3 Co1 O2 81.0(3) 26 . ?
N3 Co1 O1 99.0(4) . . ?
N3 Co1 O1 99.0(4) 3 . ?
N3 Co1 O1 99.0(3) 28 . ?
N3 Co1 O1 99.0(3) 26 . ?
O2 Co1 O1 180.0(3) . . ?
N2 N1 C3 107.2(9) . 38 ?
N2 N1 C3 107.2(9) . . ?
C3 N1 C3 41.1(11) 38 . ?
N2 N1 B1 117.9(10) . . ?
C3 N1 B1 130.4(10) 38 . ?
C3 N1 B1 130.4(10) . . ?
N1 N2 C1 106.9(9) . 38 ?
N1 N2 C1 106.9(9) . . ?
C1 N2 C1 51.4(12) 38 . ?
N1 N2 Fe1 121.1(7) . . ?
C1 N2 Fe1 125.5(8) 38 . ?
C1 N2 Fe1 125.5(8) . . ?
C1 C1 C2 97.9(7) 38 . ?
C1 C1 N2 64.3(6) 38 . ?
C2 C1 N2 107.5(13) . . ?
C1 C1 H1A 104.9 38 . ?
C2 C1 H1A 127.0 . . ?
N2 C1 H1A 125.4 . . ?
C3 C3 C2 104.2(8) 38 . ?
C3 C3 N1 69.5(6) 38 . ?
C2 C3 N1 111.9(13) . . ?
C3 C3 C2 43.3(6) 38 38 ?
C2 C3 C2 60.9(11) . 38 ?
N1 C3 C2 87.0(9) . 38 ?
C3 C3 H3A 94.7 38 . ?
C2 C3 H3A 124.8 . . ?
N1 C3 H3A 123.3 . . ?
C2 C3 H3A 118.5 38 . ?
C3 C2 C1 105.9(14) . . ?
C3 C2 C2 75.8(8) . 38 ?
C1 C2 C2 82.1(7) . 38 ?
C3 C2 C3 32.5(10) . 38 ?
C1 C2 C3 96.7(11) . 38 ?
C2 C2 C3 43.3(6) 38 38 ?
C3 C2 H2A 127.7 . . ?
C1 C2 H2A 126.4 . . ?
C2 C2 H2A 111.1 38 . ?
C3 C2 H2A 129.2 38 . ?
C3 C2 H5A 121.5 . . ?
C1 C2 H5A 66.7 . . ?
C2 C2 H5A 147.1 38 . ?
C3 C2 H5A 146.7 38 . ?
H2A C2 H5A 81.4 . . ?
N3 C4 Fe1 179.5(9) . . ?
N1 B1 N1 107.1(8) . 5 ?
N1 B1 N1 107.1(8) . 9 ?
N1 B1 N1 107.1(8) 5 9 ?
N1 B1 H1 111.8 . . ?
N1 B1 H1 111.8 5 . ?
N1 B1 H1 111.8 9 . ?
C4 N3 Co1 171.8(9) . . ?
Co1 O1 H1B 104.4 . . ?
Co1 O2 H2B 109.6 . . ?
Cl1 Cl1 O5 180.000(3) 25_665 . ?
Cl1 Cl1 O4 71.7(6) 25_665 37_665 ?
O5 Cl1 O4 108.3(6) . 37_665 ?
Cl1 Cl1 O4 71.7(6) 25_665 25_665 ?
O5 Cl1 O4 108.3(6) . 25_665 ?
O4 Cl1 O4 84.3(4) 37_665 25_665 ?
Cl1 Cl1 O4 71.7(6) 25_665 . ?
O5 Cl1 O4 108.3(6) . . ?
O4 Cl1 O4 84.3(4) 37_665 . ?
O4 Cl1 O4 143.4(12) 25_665 . ?
Cl1 Cl1 O4 71.7(6) 25_665 13 ?
O5 Cl1 O4 108.3(6) . 13 ?
O4 Cl1 O4 143.4(12) 37_665 13 ?
O4 Cl1 O4 84.3(4) 25_665 13 ?
O4 Cl1 O4 84.3(4) . 13 ?
Cl1 O4 Cl1 36.6(12) . 25_665 ?
O7 Cl2 O7 83.5(13) 37_665 2_665 ?
O7 Cl2 O7 141(4) 37_665 38 ?
O7 Cl2 O7 83.5(13) 2_665 38 ?
O7 Cl2 O7 83.5(13) 37_665 . ?
O7 Cl2 O7 141(4) 2_665 . ?
O7 Cl2 O7 83.5(13) 38 . ?
O7 Cl2 O6 110(2) 37_665 . ?
O7 Cl2 O6 110(2) 2_665 . ?
O7 Cl2 O6 110(2) 38 . ?
O7 Cl2 O6 110(2) . . ?
C5 O3 C5 105.9 . 28_655 ?
C6 C5 O3 110.4(10) . . ?
C6 C5 H5A 99.9 . . ?
O3 C5 H5A 107.3 . . ?
C6 C5 H5B 118.6 . . ?
O3 C5 H5B 111.3 . . ?
H5A C5 H5B 108.3 . . ?
C5 C6 C6 106.1(10) . 28_655 ?
C5 C6 C6 137.4(12) . 26 ?
C6 C6 C6 90.000(2) 28_655 26 ?
C5 C6 H6A 95.1 . . ?
C6 C6 H6A 109.3 28_655 . ?
C6 C6 H6A 116.7 26 . ?
C5 C6 H6B 121.0 . . ?
C6 C6 H6B 109.1 28_655 . ?
C6 C6 H6B 20.7 26 . ?
H6A C6 H6B 115.0 . . ?
H9A O9 H9B 132.0 . . ?
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 C4 1.891(10) . ?
Fe1 C4 1.891(10) 5 ?
Fe1 C4 1.891(10) 9 ?
Fe1 N2 1.925(8) 5 ?
Fe1 N2 1.925(8) . ?
Fe1 N2 1.925(8) 9 ?
Co1 N3 2.023(9) . ?
Co1 N3 2.023(9) 3 ?
Co1 N3 2.023(9) 28 ?
Co1 N3 2.023(9) 26 ?
Co1 O2 2.078(2) . ?
Co1 O1 2.108(10) . ?
N1 N2 1.358(12) . ?
N1 C3 1.488(15) 38 ?
N1 C3 1.488(15) . ?
N1 B1 1.494(12) . ?
N2 C1 1.492(17) 38 ?
N2 C1 1.492(17) . ?
C1 C1 1.29(3) 38 ?
C1 C2 1.47(2) . ?
C1 H1A 0.9601 . ?
C3 C3 1.04(3) 38 ?
C3 C2 1.33(2) . ?
C3 C2 1.88(2) 38 ?
C3 H3A 0.9600 . ?
C2 C2 1.70(3) 38 ?
C2 C3 1.88(2) 38 ?
C2 H2A 0.9600 . ?
C2 H5A 1.5484 . ?
C4 N3 1.166(13) . ?
B1 N1 1.494(12) 5 ?
B1 N1 1.494(12) 9 ?
B1 H1 0.9800 . ?
O1 H1B 0.8609 . ?
O2 H2B 0.8596 . ?
Cl1 Cl1 0.91(3) 25_665 ?
Cl1 O5 1.447(17) . ?
Cl1 O4 1.451(14) 37_665 ?
Cl1 O4 1.451(14) 25_665 ?
Cl1 O4 1.451(14) . ?
Cl1 O4 1.451(14) 13 ?
O4 Cl1 1.451(14) 25_665 ?
Cl2 O7 1.43(2) 37_665 ?
Cl2 O7 1.43(2) 2_665 ?
Cl2 O7 1.43(2) 38 ?
Cl2 O7 1.43(2) . ?
Cl2 O6 1.44(2) . ?
O8 H8A 0.8606 . ?
O3 C5 1.4287 . ?
O3 C5 1.4287 28_655 ?
C5 C6 1.38(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C6 1.52(5) 28_655 ?
C6 C6 1.93(6) 26 ?
C6 H6A 1.0206 . ?
C6 H6B 1.0323 . ?
O9 H9A 0.8323 . ?
O9 H9B 0.7678 . ?
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
C3 N1 N2 C1 -5.4(10) 38 . . 38 ?
C3 N1 N2 C1 -48.5(8) . . . 38 ?
B1 N1 N2 C1 153.1(7) . . . 38 ?
C3 N1 N2 C1 48.5(8) 38 . . . ?
C3 N1 N2 C1 5.4(10) . . . . ?
B1 N1 N2 C1 -153.1(7) . . . . ?
C3 N1 N2 Fe1 -158.5(6) 38 . . . ?
C3 N1 N2 Fe1 158.5(6) . . . . ?
B1 N1 N2 Fe1 0.0 . . . . ?
C4 Fe1 N2 N1 136.2(2) . . . . ?
C4 Fe1 N2 N1 0(43) 5 . . . ?
C4 Fe1 N2 N1 -136.2(2) 9 . . . ?
N2 Fe1 N2 N1 43.67(18) 5 . . . ?
N2 Fe1 N2 N1 -43.67(18) 9 . . . ?
C4 Fe1 N2 C1 -11.7(8) . . . 38 ?
C4 Fe1 N2 C1 -148(40) 5 . . 38 ?
C4 Fe1 N2 C1 76.0(8) 9 . . 38 ?
N2 Fe1 N2 C1 -104.2(9) 5 . . 38 ?
N2 Fe1 N2 C1 168.5(7) 9 . . 38 ?
C4 Fe1 N2 C1 -76.0(8) . . . . ?
C4 Fe1 N2 C1 148(40) 5 . . . ?
C4 Fe1 N2 C1 11.7(8) 9 . . . ?
N2 Fe1 N2 C1 -168.5(7) 5 . . . ?
N2 Fe1 N2 C1 104.2(9) 9 . . . ?
N1 N2 C1 C1 -98.4(5) . . . 38 ?
Fe1 N2 C1 C1 110.1(7) . . . 38 ?
N1 N2 C1 C2 -8.0(11) . . . . ?
C1 N2 C1 C2 90.5(9) 38 . . . ?
Fe1 N2 C1 C2 -159.5(7) . . . . ?
N2 N1 C3 C3 96.6(4) . . . 38 ?
B1 N1 C3 C3 -108.6(8) . . . 38 ?
N2 N1 C3 C2 -0.9(12) . . . . ?
C3 N1 C3 C2 -97.6(11) 38 . . . ?
B1 N1 C3 C2 153.9(9) . . . . ?
N2 N1 C3 C2 56.0(8) . . . 38 ?
C3 N1 C3 C2 -40.7(8) 38 . . 38 ?
B1 N1 C3 C2 -149.2(7) . . . 38 ?
C3 C3 C2 C1 -77.3(9) 38 . . . ?
N1 C3 C2 C1 -4.1(13) . . . . ?
C2 C3 C2 C1 -77.3(9) 38 . . . ?
C3 C3 C2 C2 0.000(3) 38 . . 38 ?
N1 C3 C2 C2 73.2(8) . . . 38 ?
N1 C3 C2 C3 73.2(9) . . . 38 ?
C2 C3 C2 C3 0.000(5) 38 . . 38 ?
C1 C1 C2 C3 72.7(9) 38 . . . ?
N2 C1 C2 C3 7.3(12) . . . . ?
C1 C1 C2 C2 0.0 38 . . 38 ?
N2 C1 C2 C2 -65.5(8) . . . 38 ?
C1 C1 C2 C3 40.9(7) 38 . . 38 ?
N2 C1 C2 C3 -24.6(11) . . . 38 ?
C4 Fe1 C4 N3 -43.8(3) 5 . . . ?
C4 Fe1 C4 N3 43.82(14) 9 . . . ?
N2 Fe1 C4 N3 -136.3(2) 5 . . . ?
N2 Fe1 C4 N3 136.3(2) . . . . ?
N2 Fe1 C4 N3 180(100) 9 . . . ?
N2 N1 B1 N1 -57.3(8) . . . 5 ?
C3 N1 B1 N1 95.3(14) 38 . . 5 ?
C3 N1 B1 N1 150.1(9) . . . 5 ?
N2 N1 B1 N1 57.3(8) . . . 9 ?
C3 N1 B1 N1 -150.1(9) 38 . . 9 ?
C3 N1 B1 N1 -95.3(14) . . . 9 ?
Fe1 C4 N3 Co1 0.00(11) . . . . ?
N3 Co1 N3 C4 0.000(5) 3 . . . ?
N3 Co1 N3 C4 81.1(3) 28 . . . ?
N3 Co1 N3 C4 -81.1(3) 26 . . . ?
O2 Co1 N3 C4 0.000(5) . . . . ?
O1 Co1 N3 C4 180.00(3) . . . . ?
O5 Cl1 O4 Cl1 180.0 . . . 25_665 ?
O4 Cl1 O4 Cl1 72.6(5) 37_665 . . 25_665 ?
O4 Cl1 O4 Cl1 0.0 25_665 . . 25_665 ?
O4 Cl1 O4 Cl1 -72.6(5) 13 . . 25_665 ?
C5 O3 C5 C6 -10.5(13) 28_655 . . . ?
O3 C5 C6 C6 6.5(8) . . . 28_655 ?
O3 C5 C6 C6 -101.8(11) . . . 26 ?
