#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:48:10 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179129 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/91/4309157.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_4309157
loop_
_publ_author_name
'Dongfeng Li'
'Sean Parkin'
'Guangbin Wang'
'Gordon T. Yee'
'Andrey V. Prosvirin'
'Stephen M. Holmes'
_publ_contact_author_name        'Stephen M. Holmes'
_publ_section_title
;
Single-Molecule Magnets Constructed from Cyanometalates:
{[Tp*FeIII(CN)3MII(DMF)4]2[OTf]2}.2DMF (MII= Co, Ni)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4903
_journal_page_last               4905
_journal_paper_doi               10.1021/ic048367i
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         ((Tp*FeIII(CN)3-CoII(DMF)4)2-(OTf)2).2DMF
_chemical_formula_sum            'C68 H116 B2 Co2 F6 Fe2 N28 O16 S2'
_chemical_formula_weight         2011.19
_chemical_name_systematic
;
?
;
_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                 108.3940(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.3587(2)
_cell_length_b                   13.1573(2)
_cell_length_c                   24.1959(4)
_cell_measurement_reflns_used    11073
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     4639.68(12)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1994)'
_computing_publication_material
;
SHELX97-2 (Sheldrick, 1997) and local procedures
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'ω scans at fixed χ == 55°'
_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  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            20724
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.9542
_exptl_absorpt_correction_T_min  0.7977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.06
_refine_diff_density_max         .738
_refine_diff_density_min         -.498
_refine_diff_density_rms         .083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         10613
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          3.734
_refine_ls_shift/su_mean         0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.0453P)²+0.3644P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                6471
_reflns_number_total             10613
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic048367isi20041124_115151_3.cif
_cod_data_source_block           k04009
_cod_original_cell_volume        4639.67(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4309157
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
Fe1 Fe 0.11870(3) 0.71752(3) 0.095622(17) 0.01449(11) Uani 1 1 d . . .
B1 B 0.1878(2) 0.9371(3) 0.11308(14) 0.0169(8) Uani 1 1 d . . .
H1 H 0.2106 1.0088 0.1186 0.020 Uiso 1 1 calc R . .
Co1 Co 0.21278(3) 0.40691(3) -0.002279(16) 0.01481(11) Uani 1 1 d . . .
N1 N 0.07759(15) 0.82539(17) 0.14094(9) 0.0145(5) Uani 1 1 d . . .
N2 N 0.11911(15) 0.91829(17) 0.14625(9) 0.0137(5) Uani 1 1 d . . .
C1 C -0.0461(2) 0.7465(2) 0.17539(13) 0.0247(7) Uani 1 1 d . . .
H1A H -0.0871 0.7286 0.1366 0.037 Uiso 1 1 calc R . .
H1B H -0.0826 0.7684 0.1999 0.037 Uiso 1 1 calc R . .
H1C H -0.0093 0.6871 0.1930 0.037 Uiso 1 1 calc R . .
C2 C 0.01598(19) 0.8311(2) 0.17026(12) 0.0171(7) Uani 1 1 d . . .
C3 C 0.01957(19) 0.9273(2) 0.19428(12) 0.0187(7) Uani 1 1 d . . .
H3 H -0.0159 0.9514 0.2174 0.022 Uiso 1 1 calc R . .
C4 C 0.08460(19) 0.9815(2) 0.17819(12) 0.0167(7) Uani 1 1 d . . .
C5 C 0.1162(2) 1.0885(2) 0.19133(13) 0.0229(7) Uani 1 1 d . . .
H5A H 0.1787 1.0889 0.2189 0.034 Uiso 1 1 calc R . .
H5B H 0.0751 1.1243 0.2085 0.034 Uiso 1 1 calc R . .
H5C H 0.1158 1.1227 0.1552 0.034 Uiso 1 1 calc R . .
N3 N 0.10815(15) 0.81725(17) 0.03219(10) 0.0147(5) Uani 1 1 d . . .
N4 N 0.13726(15) 0.91528(17) 0.04829(10) 0.0159(5) Uani 1 1 d . . .
C6 C 0.0324(2) 0.7255(2) -0.06143(12) 0.0273(8) Uani 1 1 d . . .
H6A H 0.0765 0.6694 -0.0501 0.041 Uiso 1 1 calc R . .
H6B H 0.0195 0.7401 -0.1030 0.041 Uiso 1 1 calc R . .
H6C H -0.0247 0.7062 -0.0541 0.041 Uiso 1 1 calc R . .
C7 C 0.0717(2) 0.8179(2) -0.02658(12) 0.0194(7) Uani 1 1 d . . .
C8 C 0.0762(2) 0.9157(2) -0.04684(13) 0.0246(7) Uani 1 1 d . . .
H8 H 0.0549 0.9374 -0.0863 0.030 Uiso 1 1 calc R . .
C9 C 0.1174(2) 0.9755(2) 0.00100(13) 0.0215(7) Uani 1 1 d . . .
C10 C 0.1369(2) 1.0874(2) 0.00492(14) 0.0300(8) Uani 1 1 d . . .
H10A H 0.1155 1.1172 0.0354 0.045 Uiso 1 1 calc R . .
H10B H 0.1049 1.1195 -0.0325 0.045 Uiso 1 1 calc R . .
H10C H 0.2031 1.0985 0.0144 0.045 Uiso 1 1 calc R . .
N5 N 0.24900(15) 0.75953(17) 0.13203(9) 0.0150(5) Uani 1 1 d . . .
N6 N 0.26757(15) 0.86204(17) 0.13414(10) 0.0155(5) Uani 1 1 d . . .
C11 C 0.3419(2) 0.5978(2) 0.15581(12) 0.0232(7) Uani 1 1 d . . .
H11A H 0.2960 0.5684 0.1715 0.035 Uiso 1 1 calc R . .
H11B H 0.4035 0.5812 0.1816 0.035 Uiso 1 1 calc R . .
H11C H 0.3337 0.5699 0.1169 0.035 Uiso 1 1 calc R . .
C12 C 0.33047(19) 0.7107(2) 0.15182(12) 0.0170(7) Uani 1 1 d . . .
C13 C 0.4004(2) 0.7828(2) 0.16634(12) 0.0200(7) Uani 1 1 d . . .
H13 H 0.4643 0.7696 0.1817 0.024 Uiso 1 1 calc R . .
C14 C 0.3595(2) 0.8771(2) 0.15425(12) 0.0191(7) Uani 1 1 d . . .
C15 C 0.4016(2) 0.9809(2) 0.16055(14) 0.0276(8) Uani 1 1 d . . .
H15A H 0.3740 1.0197 0.1247 0.041 Uiso 1 1 calc R . .
H15B H 0.4678 0.9748 0.1677 0.041 Uiso 1 1 calc R . .
H15C H 0.3904 1.0161 0.1934 0.041 Uiso 1 1 calc R . .
C16 C -0.0044(2) 0.6703(2) 0.05903(12) 0.0158(6) Uani 1 1 d . . .
N7 N -0.07737(17) 0.63999(18) 0.03730(10) 0.0171(5) Uani 1 1 d . . .
C17 C 0.12647(19) 0.6235(2) 0.15778(12) 0.0173(7) Uani 1 1 d . . .
N8 N 0.12940(17) 0.56730(19) 0.19532(11) 0.0256(6) Uani 1 1 d . . .
C18 C 0.15412(19) 0.6074(2) 0.05549(12) 0.0160(6) Uani 1 1 d . . .
N9 N 0.17482(16) 0.53741(18) 0.03307(10) 0.0174(6) Uani 1 1 d . . .
O1A O 0.23069(13) 0.32527(14) 0.07573(8) 0.0203(5) Uani 1 1 d . . .
C1A C 0.21047(19) 0.3495(2) 0.11998(12) 0.0185(7) Uani 1 1 d . . .
H1A1 H 0.1656 0.4009 0.1165 0.022 Uiso 1 1 calc R . .
N1A N 0.24856(16) 0.30701(18) 0.17178(10) 0.0190(6) Uani 1 1 d . . .
C2A C 0.3216(2) 0.2326(2) 0.18034(13) 0.0291(8) Uani 1 1 d . . .
H2A1 H 0.3171 0.2004 0.1430 0.044 Uiso 1 1 calc R . .
H2A2 H 0.3157 0.1806 0.2080 0.044 Uiso 1 1 calc R . .
H2A3 H 0.3812 0.2665 0.1958 0.044 Uiso 1 1 calc R . .
C3A C 0.2252(2) 0.3383(2) 0.22281(12) 0.0240(7) Uani 1 1 d . . .
H3A1 H 0.2796 0.3665 0.2518 0.036 Uiso 1 1 calc R . .
H3A2 H 0.2032 0.2794 0.2394 0.036 Uiso 1 1 calc R . .
H3A3 H 0.1769 0.3901 0.2117 0.036 Uiso 1 1 calc R . .
O1B O 0.25089(13) 0.27605(14) -0.03776(8) 0.0198(5) Uani 1 1 d . . .
C1B C 0.3022(2) 0.2754(2) -0.06824(13) 0.0249(7) Uani 1 1 d . . .
H1B1 H 0.3351 0.3359 -0.0698 0.030 Uiso 1 1 calc R . .
N1B N 0.31461(18) 0.1973(2) -0.09860(11) 0.0276(6) Uani 1 1 d . . .
C2B C 0.2664(3) 0.1052(3) -0.0993(2) 0.0756(16) Uani 1 1 d . . .
H2B1 H 0.3043 0.0590 -0.0697 0.113 Uiso 1 1 calc R . .
H2B2 H 0.2523 0.0735 -0.1378 0.113 Uiso 1 1 calc R . .
H2B3 H 0.2091 0.1195 -0.0910 0.113 Uiso 1 1 calc R . .
C3B C 0.3816(3) 0.1996(3) -0.13005(17) 0.0571(12) Uani 1 1 d . . .
H3B1 H 0.4076 0.2680 -0.1279 0.086 Uiso 1 1 calc R . .
H3B2 H 0.3513 0.1815 -0.1709 0.086 Uiso 1 1 calc R . .
H3B3 H 0.4307 0.1508 -0.1125 0.086 Uiso 1 1 calc R . .
O1C O 0.35467(13) 0.44312(15) 0.03279(8) 0.0221(5) Uani 1 1 d . . .
C1C C 0.4054(2) 0.3798(2) 0.06677(13) 0.0244(7) Uani 1 1 d . . .
H1C1 H 0.3818 0.3133 0.0677 0.029 Uiso 1 1 calc R . .
N1C N 0.48906(18) 0.3990(2) 0.10133(11) 0.0303(7) Uani 1 1 d . . .
C2C C 0.5336(2) 0.4965(3) 0.10060(15) 0.0431(10) Uani 1 1 d . . .
H2C1 H 0.4873 0.5474 0.0816 0.065 Uiso 1 1 calc R . .
H2C2 H 0.5778 0.4898 0.0791 0.065 Uiso 1 1 calc R . .
H2C3 H 0.5658 0.5179 0.1406 0.065 Uiso 1 1 calc R . .
C3C C 0.5433(2) 0.3199(3) 0.13939(15) 0.0399(9) Uani 1 1 d . . .
H3C1 H 0.5040 0.2615 0.1398 0.060 Uiso 1 1 calc R . .
H3C2 H 0.5691 0.3467 0.1790 0.060 Uiso 1 1 calc R . .
H3C3 H 0.5933 0.2985 0.1249 0.060 Uiso 1 1 calc R . .
O1D O 0.21050(13) 0.48817(14) -0.07684(8) 0.0195(5) Uani 1 1 d . . .
C1D C 0.1398(2) 0.5160(2) -0.11553(12) 0.0202(7) Uani 1 1 d . . .
H1D H 0.0829 0.4871 -0.1158 0.024 Uiso 1 1 calc R . .
N1D N 0.13894(16) 0.58330(18) -0.15622(10) 0.0198(6) Uani 1 1 d . . .
C2D C 0.2230(2) 0.6319(2) -0.15820(14) 0.0300(8) Uani 1 1 d . . .
H2D1 H 0.2741 0.6113 -0.1241 0.045 Uiso 1 1 calc R . .
H2D2 H 0.2158 0.7059 -0.1581 0.045 Uiso 1 1 calc R . .
H2D3 H 0.2358 0.6112 -0.1938 0.045 Uiso 1 1 calc R . .
C3D C 0.0547(2) 0.6110(2) -0.20167(13) 0.0327(8) Uani 1 1 d . . .
H3D1 H 0.0031 0.5733 -0.1960 0.049 Uiso 1 1 calc R . .
H3D2 H 0.0604 0.5941 -0.2398 0.049 Uiso 1 1 calc R . .
H3D3 H 0.0440 0.6841 -0.1998 0.049 Uiso 1 1 calc R . .
S1E S 0.82568(6) 0.08568(6) 0.22886(3) 0.0255(2) Uani 1 1 d . . .
O1E O 0.83531(16) -0.02094(16) 0.24321(10) 0.0389(6) Uani 1 1 d . . .
O2E O 0.79521(18) 0.10913(16) 0.16772(9) 0.0408(6) Uani 1 1 d . . .
O3E O 0.89808(15) 0.14932(18) 0.26374(10) 0.0405(6) Uani 1 1 d . . .
C1E C 0.7272(2) 0.1212(3) 0.25167(15) 0.0320(8) Uani 1 1 d . . .
F1E F 0.65284(13) 0.06892(16) 0.22319(10) 0.0544(6) Uani 1 1 d . . .
F2E F 0.70715(13) 0.21994(14) 0.24221(9) 0.0442(5) Uani 1 1 d . . .
F3E F 0.74282(13) 0.10452(13) 0.30836(8) 0.0389(5) Uani 1 1 d . . .
O1F O 0.4862(5) 0.1638(5) 0.0243(4) 0.148(3) Uani 0.714(4) 1 d PDU A 1
H1F H 0.4590 0.1202 0.0382 0.222 Uiso 0.714(4) 1 calc PR A 1
C1F C 0.5649(4) 0.1372(6) 0.0325(3) 0.073(2) Uani 0.714(4) 1 d PDU A 1
H1F H 0.5874 0.0739 0.0501 0.088 Uiso 0.714(4) 1 calc PR A 1
N1F N 0.6185(6) 0.2030(7) 0.0151(7) 0.059(2) Uani 0.714(4) 1 d PDU A 1
C2F C 0.5844(5) 0.3008(5) -0.0071(3) 0.0579(18) Uani 0.714(4) 1 d PDU A 1
H2F1 H 0.5655 0.2996 -0.0498 0.087 Uiso 0.714(4) 1 calc PR A 1
H2F2 H 0.6328 0.3517 0.0076 0.087 Uiso 0.714(4) 1 calc PR A 1
H2F3 H 0.5316 0.3182 0.0056 0.087 Uiso 0.714(4) 1 calc PR A 1
C3F C 0.7135(4) 0.1849(6) 0.0238(3) 0.069(2) Uani 0.714(4) 1 d PDU A 1
H3F1 H 0.7399 0.1467 0.0600 0.103 Uiso 0.714(4) 1 calc PR A 1
H3F2 H 0.7456 0.2499 0.0264 0.103 Uiso 0.714(4) 1 calc PR A 1
H3F3 H 0.7202 0.1455 -0.0090 0.103 Uiso 0.714(4) 1 calc PR A 1
O1F' O 0.5047(6) 0.3202(7) -0.0084(4) 0.045(3) Uani 0.286(4) 1 d PDU A 2
H1F' H 0.4529 0.3158 -0.0339 0.067 Uiso 0.286(4) 1 calc PR A 2
C1F' C 0.5385(12) 0.2382(15) 0.0012(9) 0.094(5) Uani 0.286(4) 1 d PDU A 2
H1F' H 0.4972 0.1827 -0.0039 0.112 Uiso 0.286(4) 1 calc PR A 2
N1F' N 0.6275(15) 0.2149(16) 0.0181(19) 0.054(5) Uani 0.286(4) 1 d PDU A 2
C2F' C 0.6827(12) 0.2833(12) -0.0031(7) 0.071(5) Uani 0.286(4) 1 d PDU A 2
H2F4 H 0.7134 0.2454 -0.0265 0.106 Uiso 0.286(4) 1 calc PR A 2
H2F5 H 0.7289 0.3151 0.0300 0.106 Uiso 0.286(4) 1 calc PR A 2
H2F6 H 0.6435 0.3359 -0.0271 0.106 Uiso 0.286(4) 1 calc PR A 2
C3F' C 0.6587(16) 0.1144(13) 0.0139(9) 0.117(7) Uani 0.286(4) 1 d PDU A 2
H3F4 H 0.7061 0.0963 0.0504 0.176 Uiso 0.286(4) 1 calc PR A 2
H3F5 H 0.6842 0.1105 -0.0183 0.176 Uiso 0.286(4) 1 calc PR A 2
H3F6 H 0.6071 0.0670 0.0069 0.176 Uiso 0.286(4) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B .0013 .0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe .3463 .8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co .3494 .9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 '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
C18 Fe1 C16 85.25(11) . . ?
C18 Fe1 C17 87.26(12) . . ?
C16 Fe1 C17 87.78(12) . . ?
C18 Fe1 N3 94.30(10) . . ?
C16 Fe1 N3 91.67(10) . . ?
C17 Fe1 N3 178.30(11) . . ?
C18 Fe1 N5 91.59(10) . . ?
C16 Fe1 N5 176.80(11) . . ?
C17 Fe1 N5 91.54(10) . . ?
N3 Fe1 N5 89.09(9) . . ?
C18 Fe1 N1 175.69(10) . . ?
C16 Fe1 N1 92.69(10) . . ?
C17 Fe1 N1 88.88(10) . . ?
N3 Fe1 N1 89.54(9) . . ?
N5 Fe1 N1 90.43(9) . . ?
N6 B1 N2 109.4(2) . . ?
N6 B1 N4 108.1(2) . . ?
N2 B1 N4 107.1(2) . . ?
N6 B1 H1 110.7 . . ?
N2 B1 H1 110.7 . . ?
N4 B1 H1 110.7 . . ?
N7 Co1 N9 92.21(9) 3_565 . ?
N7 Co1 O1D 93.33(8) 3_565 . ?
N9 Co1 O1D 90.13(8) . . ?
N7 Co1 O1B 87.81(8) 3_565 . ?
N9 Co1 O1B 179.97(10) . . ?
O1D Co1 O1B 89.85(7) . . ?
N7 Co1 O1A 92.57(8) 3_565 . ?
N9 Co1 O1A 91.53(8) . . ?
O1D Co1 O1A 173.81(8) . . ?
O1B Co1 O1A 88.49(7) . . ?
N7 Co1 O1C 175.52(9) 3_565 . ?
N9 Co1 O1C 92.06(8) . . ?
O1D Co1 O1C 88.04(8) . . ?
O1B Co1 O1C 87.93(8) . . ?
O1A Co1 O1C 85.95(8) . . ?
C2 N1 N2 106.5(2) . . ?
C2 N1 Fe1 135.78(19) . . ?
N2 N1 Fe1 117.69(16) . . ?
C4 N2 N1 110.4(2) . . ?
C4 N2 B1 131.1(2) . . ?
N1 N2 B1 118.3(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.2(2) . . ?
N1 C2 C1 124.9(3) . . ?
C3 C2 C1 125.9(3) . . ?
C4 C3 C2 106.8(3) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
N2 C4 C3 107.1(2) . . ?
N2 C4 C5 122.9(3) . . ?
C3 C4 C5 130.1(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 N3 N4 106.3(2) . . ?
C7 N3 Fe1 136.2(2) . . ?
N4 N3 Fe1 117.31(16) . . ?
C9 N4 N3 110.1(2) . . ?
C9 N4 B1 131.4(2) . . ?
N3 N4 B1 118.4(2) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 109.1(3) . . ?
N3 C7 C6 123.2(3) . . ?
C8 C7 C6 127.7(3) . . ?
C9 C8 C7 107.1(3) . . ?
C9 C8 H8 126.4 . . ?
C7 C8 H8 126.5 . . ?
N4 C9 C8 107.4(3) . . ?
N4 C9 C10 122.5(3) . . ?
C8 C9 C10 130.1(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 N5 N6 107.2(2) . . ?
C12 N5 Fe1 135.4(2) . . ?
N6 N5 Fe1 117.10(17) . . ?
C14 N6 N5 109.7(2) . . ?
C14 N6 B1 131.2(2) . . ?
N5 N6 B1 119.0(2) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 108.6(3) . . ?
N5 C12 C11 124.9(3) . . ?
C13 C12 C11 126.5(3) . . ?
C14 C13 C12 107.3(3) . . ?
C14 C13 H13 126.4 . . ?
C12 C13 H13 126.4 . . ?
N6 C14 C13 107.3(3) . . ?
N6 C14 C15 122.5(3) . . ?
C13 C14 C15 130.2(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 Fe1 178.6(3) . . ?
C16 N7 Co1 175.4(2) . 3_565 ?
N8 C17 Fe1 178.6(3) . . ?
N9 C18 Fe1 176.7(2) . . ?
C18 N9 Co1 176.4(2) . . ?
C1A O1A Co1 129.76(19) . . ?
O1A C1A N1A 123.2(3) . . ?
O1A C1A H1A1 118.4 . . ?
N1A C1A H1A1 118.4 . . ?
C1A N1A C3A 122.0(3) . . ?
C1A N1A C2A 120.6(2) . . ?
C3A N1A C2A 117.2(2) . . ?
N1A C2A H2A1 109.5 . . ?
N1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
N1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
N1A C3A H3A1 109.5 . . ?
N1A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
N1A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C1B O1B Co1 124.39(19) . . ?
O1B C1B N1B 124.9(3) . . ?
O1B C1B H1B1 117.6 . . ?
N1B C1B H1B1 117.6 . . ?
C1B N1B C2B 120.6(3) . . ?
C1B N1B C3B 121.8(3) . . ?
C2B N1B C3B 117.6(3) . . ?
N1B C2B H2B1 109.5 . . ?
N1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
N1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
N1B C3B H3B1 109.5 . . ?
N1B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
N1B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C1C O1C Co1 117.31(19) . . ?
O1C C1C N1C 124.7(3) . . ?
O1C C1C H1C1 117.7 . . ?
N1C C1C H1C1 117.7 . . ?
C1C N1C C2C 121.9(3) . . ?
C1C N1C C3C 120.8(3) . . ?
C2C N1C C3C 117.2(3) . . ?
N1C C2C H2C1 109.5 . . ?
N1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
N1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
N1C C3C H3C1 109.5 . . ?
N1C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 109.5 . . ?
N1C C3C H3C3 109.5 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?
C1D O1D Co1 124.97(18) . . ?
O1D C1D N1D 123.9(3) . . ?
O1D C1D H1D 118.0 . . ?
N1D C1D H1D 118.0 . . ?
C1D N1D C2D 121.3(2) . . ?
C1D N1D C3D 121.9(3) . . ?
C2D N1D C3D 116.8(2) . . ?
N1D C2D H2D1 109.5 . . ?
N1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
N1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
N1D C3D H3D1 109.5 . . ?
N1D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
N1D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?
O3E S1E O2E 114.86(14) . . ?
O3E S1E O1E 115.13(15) . . ?
O2E S1E O1E 115.61(13) . . ?
O3E S1E C1E 103.58(15) . . ?
O2E S1E C1E 102.96(15) . . ?
O1E S1E C1E 102.02(14) . . ?
F1E C1E F3E 107.1(3) . . ?
F1E C1E F2E 107.5(3) . . ?
F3E C1E F2E 107.0(3) . . ?
F1E C1E S1E 111.7(2) . . ?
F3E C1E S1E 111.8(2) . . ?
F2E C1E S1E 111.4(2) . . ?
O1F C1F N1F 116.0(8) . . ?
O1F C1F H1F 122.0 . . ?
N1F C1F H1F 122.0 . . ?
C1F N1F C3F 122.9(8) . . ?
C1F N1F C2F 120.5(7) . . ?
C3F N1F C2F 116.3(8) . . ?
C1F' O1F' H1F' 109.3 . . ?
O1F' C1F' N1F' 128(2) . . ?
O1F' C1F' H1F' 116.2 . . ?
N1F' C1F' H1F' 116.1 . . ?
C1F' N1F' C3F' 122(2) . . ?
C1F' N1F' C2F' 114.2(19) . . ?
C3F' N1F' C2F' 108.0(17) . . ?
N1F' C2F' H2F4 109.5 . . ?
N1F' C2F' H2F5 109.5 . . ?
H2F4 C2F' H2F5 109.5 . . ?
N1F' C2F' H2F6 109.4 . . ?
H2F4 C2F' H2F6 109.5 . . ?
H2F5 C2F' H2F6 109.5 . . ?
N1F' C3F' H3F4 109.5 . . ?
N1F' C3F' H3F5 109.4 . . ?
H3F4 C3F' H3F5 109.5 . . ?
N1F' C3F' H3F6 109.6 . . ?
H3F4 C3F' H3F6 109.5 . . ?
H3F5 C3F' H3F6 109.5 . . ?
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 C18 1.916(3) . ?
Fe1 C16 1.921(3) . ?
Fe1 C17 1.922(3) . ?
Fe1 N3 1.987(2) . ?
Fe1 N5 1.993(2) . ?
Fe1 N1 2.013(2) . ?
B1 N6 1.531(4) . ?
B1 N2 1.534(4) . ?
B1 N4 1.541(4) . ?
B1 H1 1.0000 . ?
Co1 N7 2.077(2) 3_565 ?
Co1 N9 2.082(2) . ?
Co1 O1D 2.0878(19) . ?
Co1 O1B 2.0884(19) . ?
Co1 O1A 2.1130(19) . ?
Co1 O1C 2.1282(19) . ?
N1 C2 1.352(3) . ?
N1 N2 1.366(3) . ?
N2 C4 1.352(3) . ?
C1 C2 1.496(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.387(4) . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.491(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N3 C7 1.354(3) . ?
N3 N4 1.380(3) . ?
N4 C9 1.345(3) . ?
C6 C7 1.495(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.387(4) . ?
C8 C9 1.377(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.499(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N5 C12 1.353(3) . ?
N5 N6 1.376(3) . ?
N6 C14 1.355(3) . ?
C11 C12 1.495(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.393(4) . ?
C13 C14 1.379(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.498(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N7 1.149(3) . ?
N7 Co1 2.076(2) 3_565 ?
C17 N8 1.161(3) . ?
C18 N9 1.163(3) . ?
O1A C1A 1.247(3) . ?
C1A N1A 1.328(3) . ?
C1A H1A1 0.9500 . ?
N1A C3A 1.450(3) . ?
N1A C2A 1.454(4) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
O1B C1B 1.238(3) . ?
C1B N1B 1.311(4) . ?
C1B H1B1 0.9500 . ?
N1B C2B 1.417(4) . ?
N1B C3B 1.460(4) . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
O1C C1C 1.253(3) . ?
C1C N1C 1.318(4) . ?
C1C H1C1 0.9500 . ?
N1C C2C 1.457(4) . ?
N1C C3C 1.463(4) . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
C3C H3C1 0.9800 . ?
C3C H3C2 0.9800 . ?
C3C H3C3 0.9800 . ?
O1D C1D 1.245(3) . ?
C1D N1D 1.321(3) . ?
C1D H1D 0.9500 . ?
N1D C2D 1.455(4) . ?
N1D C3D 1.455(4) . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?
C3D H3D1 0.9800 . ?
C3D H3D2 0.9800 . ?
C3D H3D3 0.9800 . ?
S1E O3E 1.434(2) . ?
S1E O2E 1.437(2) . ?
S1E O1E 1.442(2) . ?
S1E C1E 1.827(3) . ?
C1E F1E 1.326(4) . ?
C1E F3E 1.334(4) . ?
C1E F2E 1.338(4) . ?
O1F C1F 1.213(8) . ?
O1F H1F 0.8512 . ?
C1F N1F 1.350(10) . ?
C1F H1F 0.9500 . ?
N1F C3F 1.427(8) . ?
N1F C2F 1.428(9) . ?
C2F H2F1 0.9800 . ?
C2F H2F2 0.9800 . ?
C2F H2F3 0.9800 . ?
C3F H3F1 0.9800 . ?
C3F H3F2 0.9800 . ?
C3F H3F3 0.9800 . ?
O1F' C1F' 1.188(17) . ?
O1F' H1F' 0.8400 . ?
C1F' N1F' 1.334(18) . ?
C1F' H1F' 0.9500 . ?
N1F' C3F' 1.420(18) . ?
N1F' C2F' 1.436(16) . ?
C2F' H2F4 0.9800 . ?
C2F' H2F5 0.9800 . ?
C2F' H2F6 0.9800 . ?
C3F' H3F4 0.9800 . ?
C3F' H3F5 0.9800 . ?
C3F' H3F6 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
C18 Fe1 N1 C2 -20.1(15) . . . . ?
C16 Fe1 N1 C2 41.2(3) . . . . ?
C17 Fe1 N1 C2 -46.5(3) . . . . ?
N3 Fe1 N1 C2 132.9(3) . . . . ?
N5 Fe1 N1 C2 -138.0(3) . . . . ?
C18 Fe1 N1 N2 159.0(13) . . . . ?
C16 Fe1 N1 N2 -139.61(19) . . . . ?
C17 Fe1 N1 N2 132.66(19) . . . . ?
N3 Fe1 N1 N2 -47.96(18) . . . . ?
N5 Fe1 N1 N2 41.12(18) . . . . ?
C2 N1 N2 C4 0.0(3) . . . . ?
Fe1 N1 N2 C4 -179.41(17) . . . . ?
C2 N1 N2 B1 -175.4(2) . . . . ?
Fe1 N1 N2 B1 5.3(3) . . . . ?
N6 B1 N2 C4 124.8(3) . . . . ?
N4 B1 N2 C4 -118.3(3) . . . . ?
N6 B1 N2 N1 -61.0(3) . . . . ?
N4 B1 N2 N1 55.9(3) . . . . ?
N2 N1 C2 C3 -0.5(3) . . . . ?
Fe1 N1 C2 C3 178.7(2) . . . . ?
N2 N1 C2 C1 179.3(3) . . . . ?
Fe1 N1 C2 C1 -1.5(4) . . . . ?
N1 C2 C3 C4 0.8(3) . . . . ?
C1 C2 C3 C4 -178.9(3) . . . . ?
N1 N2 C4 C3 0.5(3) . . . . ?
B1 N2 C4 C3 175.1(3) . . . . ?
N1 N2 C4 C5 -179.8(2) . . . . ?
B1 N2 C4 C5 -5.2(4) . . . . ?
C2 C3 C4 N2 -0.8(3) . . . . ?
C2 C3 C4 C5 179.5(3) . . . . ?
C18 Fe1 N3 C7 44.6(3) . . . . ?
C16 Fe1 N3 C7 -40.8(3) . . . . ?
C17 Fe1 N3 C7 -112(4) . . . . ?
N5 Fe1 N3 C7 136.1(3) . . . . ?
N1 Fe1 N3 C7 -133.5(3) . . . . ?
C18 Fe1 N3 N4 -141.86(19) . . . . ?
C16 Fe1 N3 N4 132.78(19) . . . . ?
C17 Fe1 N3 N4 62(4) . . . . ?
N5 Fe1 N3 N4 -50.33(19) . . . . ?
N1 Fe1 N3 N4 40.10(19) . . . . ?
C7 N3 N4 C9 1.4(3) . . . . ?
Fe1 N3 N4 C9 -173.93(18) . . . . ?
C7 N3 N4 B1 -176.3(2) . . . . ?
Fe1 N3 N4 B1 8.4(3) . . . . ?
N6 B1 N4 C9 -124.2(3) . . . . ?
N2 B1 N4 C9 118.1(3) . . . . ?
N6 B1 N4 N3 53.0(3) . . . . ?
N2 B1 N4 N3 -64.8(3) . . . . ?
N4 N3 C7 C8 -1.3(3) . . . . ?
Fe1 N3 C7 C8 172.8(2) . . . . ?
N4 N3 C7 C6 179.8(3) . . . . ?
Fe1 N3 C7 C6 -6.2(5) . . . . ?
N3 C7 C8 C9 0.6(3) . . . . ?
C6 C7 C8 C9 179.6(3) . . . . ?
N3 N4 C9 C8 -1.1(3) . . . . ?
B1 N4 C9 C8 176.2(3) . . . . ?
N3 N4 C9 C10 177.2(3) . . . . ?
B1 N4 C9 C10 -5.5(5) . . . . ?
C7 C8 C9 N4 0.3(3) . . . . ?
C7 C8 C9 C10 -177.8(3) . . . . ?
C18 Fe1 N5 C12 -34.5(3) . . . . ?
C16 Fe1 N5 C12 -25(2) . . . . ?
C17 Fe1 N5 C12 52.8(3) . . . . ?
N3 Fe1 N5 C12 -128.8(3) . . . . ?
N1 Fe1 N5 C12 141.7(3) . . . . ?
C18 Fe1 N5 N6 137.74(19) . . . . ?
C16 Fe1 N5 N6 147.2(19) . . . . ?
C17 Fe1 N5 N6 -134.96(19) . . . . ?
N3 Fe1 N5 N6 43.47(18) . . . . ?
N1 Fe1 N5 N6 -46.07(18) . . . . ?
C12 N5 N6 C14 0.8(3) . . . . ?
Fe1 N5 N6 C14 -173.49(17) . . . . ?
C12 N5 N6 B1 178.9(2) . . . . ?
Fe1 N5 N6 B1 4.6(3) . . . . ?
N2 B1 N6 C14 -127.1(3) . . . . ?
N4 B1 N6 C14 116.6(3) . . . . ?
N2 B1 N6 N5 55.3(3) . . . . ?
N4 B1 N6 N5 -60.9(3) . . . . ?
N6 N5 C12 C13 0.0(3) . . . . ?
Fe1 N5 C12 C13 172.7(2) . . . . ?
N6 N5 C12 C11 -178.8(2) . . . . ?
Fe1 N5 C12 C11 -6.1(4) . . . . ?
N5 C12 C13 C14 -0.7(3) . . . . ?
C11 C12 C13 C14 178.1(3) . . . . ?
N5 N6 C14 C13 -1.2(3) . . . . ?
B1 N6 C14 C13 -179.0(3) . . . . ?
N5 N6 C14 C15 178.9(2) . . . . ?
B1 N6 C14 C15 1.2(4) . . . . ?
C12 C13 C14 N6 1.2(3) . . . . ?
C12 C13 C14 C15 -179.0(3) . . . . ?
C18 Fe1 C16 N7 37(10) . . . . ?
C17 Fe1 C16 N7 -50(10) . . . . ?
N3 Fe1 C16 N7 132(10) . . . . ?
N5 Fe1 C16 N7 28(11) . . . . ?
N1 Fe1 C16 N7 -139(10) . . . . ?
Fe1 C16 N7 Co1 132(9) . . . 3_565 ?
C18 Fe1 C17 N8 -131(11) . . . . ?
C16 Fe1 C17 N8 -45(11) . . . . ?
N3 Fe1 C17 N8 26(14) . . . . ?
N5 Fe1 C17 N8 138(11) . . . . ?
N1 Fe1 C17 N8 48(11) . . . . ?
C16 Fe1 C18 N9 -75(4) . . . . ?
C17 Fe1 C18 N9 13(4) . . . . ?
N3 Fe1 C18 N9 -167(4) . . . . ?
N5 Fe1 C18 N9 104(4) . . . . ?
N1 Fe1 C18 N9 -14(5) . . . . ?
Fe1 C18 N9 Co1 -17(8) . . . . ?
N7 Co1 N9 C18 91(4) 3_565 . . . ?
O1D Co1 N9 C18 -176(4) . . . . ?
O1B Co1 N9 C18 -137(100) . . . . ?
O1A Co1 N9 C18 -2(4) . . . . ?
O1C Co1 N9 C18 -87(4) . . . . ?
N7 Co1 O1A C1A -83.2(2) 3_565 . . . ?
N9 Co1 O1A C1A 9.1(2) . . . . ?
O1D Co1 O1A C1A 114.5(7) . . . . ?
O1B Co1 O1A C1A -170.9(2) . . . . ?
O1C Co1 O1A C1A 101.0(2) . . . . ?
Co1 O1A C1A N1A -159.2(2) . . . . ?
O1A C1A N1A C3A 178.6(3) . . . . ?
O1A C1A N1A C2A 3.8(4) . . . . ?
N7 Co1 O1B C1B 129.1(2) 3_565 . . . ?
N9 Co1 O1B C1B -2(100) . . . . ?
O1D Co1 O1B C1B 35.8(2) . . . . ?
O1A Co1 O1B C1B -138.3(2) . . . . ?
O1C Co1 O1B C1B -52.3(2) . . . . ?
Co1 O1B C1B N1B -168.0(2) . . . . ?
O1B C1B N1B C2B 1.3(5) . . . . ?
O1B C1B N1B C3B -175.3(3) . . . . ?
N7 Co1 O1C C1C -41.0(12) 3_565 . . . ?
N9 Co1 O1C C1C 121.1(2) . . . . ?
O1D Co1 O1C C1C -148.9(2) . . . . ?
O1B Co1 O1C C1C -58.9(2) . . . . ?
O1A Co1 O1C C1C 29.7(2) . . . . ?
Co1 O1C C1C N1C -165.0(2) . . . . ?
O1C C1C N1C C2C -3.9(5) . . . . ?
O1C C1C N1C C3C -179.7(3) . . . . ?
N7 Co1 O1D C1D 18.2(2) 3_565 . . . ?
N9 Co1 O1D C1D -74.0(2) . . . . ?
O1B Co1 O1D C1D 106.0(2) . . . . ?
O1A Co1 O1D C1D -180(48) . . . . ?
O1C Co1 O1D C1D -166.1(2) . . . . ?
Co1 O1D C1D N1D 166.4(2) . . . . ?
O1D C1D N1D C2D -0.8(4) . . . . ?
O1D C1D N1D C3D 178.0(3) . . . . ?
O3E S1E C1E F1E 179.9(2) . . . . ?
O2E S1E C1E F1E 59.9(3) . . . . ?
O1E S1E C1E F1E -60.2(3) . . . . ?
O3E S1E C1E F3E -60.1(3) . . . . ?
O2E S1E C1E F3E 180.0(2) . . . . ?
O1E S1E C1E F3E 59.8(3) . . . . ?
O3E S1E C1E F2E 59.6(3) . . . . ?
O2E S1E C1E F2E -60.3(3) . . . . ?
O1E S1E C1E F2E 179.5(2) . . . . ?
O1F C1F N1F C3F 177.4(11) . . . . ?
O1F C1F N1F C2F 4.8(18) . . . . ?
O1F' C1F' N1F' C3F' -164(2) . . . . ?
O1F' C1F' N1F' C2F' -31(5) . . . . ?
