#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:43:06 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179152 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/13/4311337.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_4311337
loop_
_publ_author_name
'Yu-Bin Dong'
'Peng Wang'
'Ru-Qi Huang'
'Mark D. Smith'
_publ_section_title
;
 Syntheses and Structures of Ag(I)-Containing Coordination Polymers and
 Co(II)-Containing Supramolecular Complex Based on Novel Fulvene Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4727
_journal_page_last               4739
_journal_paper_doi               10.1021/ic0495517
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C54 H50 Co N4 O6'
_chemical_formula_sum            'C54 H50 Co N4 O6'
_chemical_formula_weight         909.91
_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                92.5710(10)
_cell_angle_beta                 98.2910(10)
_cell_angle_gamma                106.9780(10)
_cell_formula_units_Z            1
_cell_length_a                   7.8699(5)
_cell_length_b                   12.6649(8)
_cell_length_c                   12.8184(8)
_cell_measurement_reflns_used    4588
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.024
_cell_measurement_theta_min      2.440
_cell_volume                     1204.06(13)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.628 (Bruker, 2001)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10114
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             477
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4271
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0492
_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)+(0.0644P)²+0.3904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                3620
_reflns_number_total             4271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0495517si20040528_015556_4.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4311337
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.0000 0.0000 0.5000 0.03531(17) Uani 1 2 d S . .
C1 C 0.4467(3) 0.1791(2) 0.1897(2) 0.0422(6) Uani 1 1 d . . .
C2 C 0.3998(3) 0.2406(2) 0.2669(2) 0.0422(6) Uani 1 1 d . A .
H2 H 0.4526 0.3163 0.2848 0.051 Uiso 1 1 calc R . .
C3 C 0.2608(3) 0.17244(19) 0.31463(18) 0.0356(5) Uani 1 1 d . . .
C4 C 0.2162(3) 0.06234(19) 0.25992(18) 0.0361(5) Uani 1 1 d . A .
C5 C 0.3299(3) 0.0715(2) 0.18354(19) 0.0406(6) Uani 1 1 d . A .
H5 H 0.3275 0.0137 0.1354 0.049 Uiso 1 1 calc R . .
C6 C 0.1916(3) 0.21202(19) 0.39991(19) 0.0366(5) Uani 1 1 d . A .
C7 C 0.2225(3) 0.33433(19) 0.42281(19) 0.0364(5) Uani 1 1 d . . .
C8 C 0.2101(4) 0.4042(2) 0.3434(2) 0.0453(6) Uani 1 1 d . A .
H8 H 0.1930 0.3769 0.2728 0.054 Uiso 1 1 calc R . .
C9 C 0.2231(4) 0.5137(2) 0.3683(2) 0.0517(7) Uani 1 1 d . . .
H9 H 0.2164 0.5601 0.3146 0.062 Uiso 1 1 calc R A .
C10 C 0.2460(3) 0.5545(2) 0.4727(2) 0.0448(6) Uani 1 1 d . A .
C11 C 0.2590(4) 0.4859(2) 0.5527(2) 0.0514(7) Uani 1 1 d . . .
H11 H 0.2769 0.5135 0.6232 0.062 Uiso 1 1 calc R A .
C12 C 0.2453(4) 0.3769(2) 0.5275(2) 0.0469(7) Uani 1 1 d . A .
H12 H 0.2515 0.3307 0.5814 0.056 Uiso 1 1 calc R . .
C13 C 0.2543(4) 0.6682(2) 0.4981(2) 0.0544(7) Uani 1 1 d . . .
C14 C 0.0944(3) -0.04092(19) 0.27803(18) 0.0357(5) Uani 1 1 d . . .
C15 C 0.0378(3) -0.13581(19) 0.19314(18) 0.0352(5) Uani 1 1 d . A .
C16 C -0.0232(4) -0.1235(2) 0.0896(2) 0.0443(6) Uani 1 1 d . . .
H16 H -0.0199 -0.0532 0.0699 0.053 Uiso 1 1 calc R A .
C17 C -0.0891(4) -0.2133(2) 0.0146(2) 0.0477(6) Uani 1 1 d . A .
H17 H -0.1309 -0.2040 -0.0549 0.057 Uiso 1 1 calc R . .
C18 C -0.0924(4) -0.3177(2) 0.0441(2) 0.0483(7) Uani 1 1 d . . .
C19 C -0.0322(5) -0.3315(2) 0.1481(2) 0.0598(8) Uani 1 1 d . A .
H19 H -0.0341 -0.4015 0.1677 0.072 Uiso 1 1 calc R . .
C20 C 0.0305(4) -0.2409(2) 0.2225(2) 0.0511(7) Uani 1 1 d . . .
H20 H 0.0680 -0.2504 0.2927 0.061 Uiso 1 1 calc R A .
C21 C -0.1578(5) -0.4118(3) -0.0342(2) 0.0645(9) Uani 1 1 d . A .
C22A C 0.6032(4) 0.2192(2) 0.1293(2) 0.0552(7) Uani 0.69(2) 1 d PD A 1
C23A C 0.6979(18) 0.3420(6) 0.1537(11) 0.107(5) Uani 0.69(2) 1 d PD A 1
H23A H 0.6176 0.3829 0.1280 0.160 Uiso 0.69(2) 1 calc PR A 1
H23B H 0.8025 0.3623 0.1198 0.160 Uiso 0.69(2) 1 calc PR A 1
H23C H 0.7339 0.3589 0.2289 0.160 Uiso 0.69(2) 1 calc PR A 1
C24A C 0.5505(16) 0.1898(10) 0.0127(6) 0.081(3) Uani 0.69(2) 1 d PD A 1
H24A H 0.4815 0.1129 -0.0010 0.121 Uiso 0.69(2) 1 calc PR A 1
H24B H 0.6568 0.2029 -0.0194 0.121 Uiso 0.69(2) 1 calc PR A 1
H24C H 0.4792 0.2346 -0.0166 0.121 Uiso 0.69(2) 1 calc PR A 1
C25A C 0.7440(12) 0.1577(11) 0.1666(9) 0.092(3) Uani 0.69(2) 1 d PD A 1
H25A H 0.7506 0.1509 0.2412 0.138 Uiso 0.69(2) 1 calc PR A 1
H25B H 0.8601 0.1992 0.1522 0.138 Uiso 0.69(2) 1 calc PR A 1
H25C H 0.7077 0.0853 0.1292 0.138 Uiso 0.69(2) 1 calc PR A 1
C22B C 0.6032(4) 0.2192(2) 0.1293(2) 0.0552(7) Uani 0.31(2) 1 d PD A 2
C23B C 0.596(4) 0.3358(15) 0.096(3) 0.106(8) Uani 0.31(2) 1 d PD A 2
H23D H 0.7083 0.3751 0.0756 0.159 Uiso 0.31(2) 1 calc PR A 2
H23E H 0.5754 0.3774 0.1552 0.159 Uiso 0.31(2) 1 calc PR A 2
H23F H 0.4999 0.3264 0.0380 0.159 Uiso 0.31(2) 1 calc PR A 2
C24B C 0.572(4) 0.147(2) 0.0304(17) 0.113(12) Uani 0.31(2) 1 d PD A 2
H24D H 0.5630 0.0729 0.0469 0.170 Uiso 0.31(2) 1 calc PR A 2
H24E H 0.6701 0.1740 -0.0076 0.170 Uiso 0.31(2) 1 calc PR A 2
H24F H 0.4616 0.1481 -0.0124 0.170 Uiso 0.31(2) 1 calc PR A 2
C25B C 0.7776(16) 0.237(3) 0.2029(14) 0.118(11) Uani 0.31(2) 1 d PD A 2
H25D H 0.7588 0.1890 0.2584 0.178 Uiso 0.31(2) 1 calc PR A 2
H25E H 0.8209 0.3131 0.2331 0.178 Uiso 0.31(2) 1 calc PR A 2
H25F H 0.8647 0.2220 0.1643 0.178 Uiso 0.31(2) 1 calc PR A 2
C26 C 0.4156(5) 0.0552(4) 0.6072(4) 0.0959(13) Uani 1 1 d . A .
H26A H 0.4574 0.0932 0.5474 0.115 Uiso 1 1 calc R . .
H26B H 0.4981 0.0142 0.6312 0.115 Uiso 1 1 calc R . .
C27 C 0.4262(6) 0.1376(4) 0.6909(4) 0.1033(15) Uani 1 1 d . . .
H27A H 0.3415 0.1770 0.6698 0.155 Uiso 1 1 calc R . .
H27B H 0.5458 0.1887 0.7052 0.155 Uiso 1 1 calc R . .
H27C H 0.3985 0.1021 0.7536 0.155 Uiso 1 1 calc R . .
N1 N 0.2608(4) 0.7577(2) 0.5175(2) 0.0732(8) Uani 1 1 d . A .
N2 N -0.2093(5) -0.4855(2) -0.0966(2) 0.0920(11) Uani 1 1 d . . .
O1 O 0.1074(3) 0.15476(13) 0.46319(14) 0.0487(5) Uani 1 1 d . . .
O2 O 0.0284(3) -0.06348(13) 0.35972(13) 0.0488(5) Uani 1 1 d . A .
O3 O 0.2488(3) -0.0195(2) 0.5722(2) 0.0708(7) Uani 1 1 d . . .
H3A H 0.243(5) -0.077(3) 0.557(3) 0.082(13) Uiso 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'
Co Co 0.3494 0.9721 '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
_geom_angle_publ_flag
O1 Co O1 180.00(5) 2_556 . ?
O1 Co O2 88.68(7) 2_556 . ?
O1 Co O2 91.32(7) . . ?
O1 Co O2 91.32(7) 2_556 2_556 ?
O1 Co O2 88.68(7) . 2_556 ?
O2 Co O2 180.0 . 2_556 ?
O1 Co O3 84.71(9) 2_556 . ?
O1 Co O3 95.29(9) . . ?
O2 Co O3 90.82(9) . . ?
O2 Co O3 89.18(9) 2_556 . ?
O1 Co O3 95.29(9) 2_556 2_556 ?
O1 Co O3 84.71(9) . 2_556 ?
O2 Co O3 89.18(9) . 2_556 ?
O2 Co O3 90.82(9) 2_556 2_556 ?
O3 Co O3 180.0 . 2_556 ?
C2 C1 C5 106.4(2) . . ?
C2 C1 C22A 126.6(2) . . ?
C5 C1 C22A 126.8(2) . . ?
C1 C2 C3 110.8(2) . . ?
C1 C2 H2 124.6 . . ?
C3 C2 H2 124.6 . . ?
C2 C3 C6 123.2(2) . . ?
C2 C3 C4 105.7(2) . . ?
C6 C3 C4 131.1(2) . . ?
C5 C4 C14 122.8(2) . . ?
C5 C4 C3 106.2(2) . . ?
C14 C4 C3 130.9(2) . . ?
C1 C5 C4 110.8(2) . . ?
C1 C5 H5 124.6 . . ?
C4 C5 H5 124.6 . . ?
O1 C6 C3 126.4(2) . . ?
O1 C6 C7 113.3(2) . . ?
C3 C6 C7 120.2(2) . . ?
C8 C7 C12 118.5(2) . . ?
C8 C7 C6 122.7(2) . . ?
C12 C7 C6 118.5(2) . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 C13 119.9(3) . . ?
C11 C10 C13 120.2(3) . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C7 121.2(2) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
N1 C13 C10 179.6(4) . . ?
O2 C14 C4 126.8(2) . . ?
O2 C14 C15 113.9(2) . . ?
C4 C14 C15 119.4(2) . . ?
C16 C15 C20 119.2(2) . . ?
C16 C15 C14 122.0(2) . . ?
C20 C15 C14 118.5(2) . . ?
C15 C16 C17 121.2(2) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C18 119.2(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 C21 120.2(3) . . ?
C17 C18 C21 119.6(3) . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C15 120.3(2) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
N2 C21 C18 179.5(4) . . ?
C24A C22A C23A 110.7(6) . . ?
C24A C22A C1 113.1(5) . . ?
C23A C22A C1 112.3(4) . . ?
C24A C22A C25A 105.7(6) . . ?
C23A C22A C25A 107.0(5) . . ?
C1 C22A C25A 107.5(3) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22A C25A H25A 109.5 . . ?
C22A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C22A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
O3 C26 C27 116.5(4) . . ?
O3 C26 H26A 108.2 . . ?
C27 C26 H26A 108.2 . . ?
O3 C26 H26B 108.2 . . ?
C27 C26 H26B 108.2 . . ?
H26A C26 H26B 107.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C6 O1 Co 144.77(16) . . ?
C14 O2 Co 144.39(16) . . ?
C26 O3 Co 132.3(2) . . ?
C26 O3 H3A 119(3) . . ?
Co O3 H3A 106(3) . . ?
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
Co O1 2.0022(16) 2_556 ?
Co O1 2.0022(16) . ?
Co O2 2.0052(16) . ?
Co O2 2.0052(16) 2_556 ?
Co O3 2.129(2) . ?
Co O3 2.129(2) 2_556 ?
C1 C2 1.388(3) . ?
C1 C5 1.395(3) . ?
C1 C22A 1.523(4) . ?
C2 C3 1.416(3) . ?
C2 H2 0.9300 . ?
C3 C6 1.423(3) . ?
C3 C4 1.454(3) . ?
C4 C5 1.405(3) . ?
C4 C14 1.429(3) . ?
C5 H5 0.9300 . ?
C6 O1 1.245(3) . ?
C6 C7 1.504(3) . ?
C7 C8 1.390(3) . ?
C7 C12 1.390(3) . ?
C8 C9 1.380(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(4) . ?
C10 C13 1.443(4) . ?
C11 C12 1.373(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 N1 1.133(3) . ?
C14 O2 1.243(3) . ?
C14 C15 1.502(3) . ?
C15 C16 1.376(3) . ?
C15 C20 1.386(3) . ?
C16 C17 1.379(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(4) . ?
C18 C21 1.442(4) . ?
C19 C20 1.380(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 N2 1.138(4) . ?
C22A C24A 1.493(7) . ?
C22A C23A 1.512(6) . ?
C22A C25A 1.565(7) . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C26 O3 1.374(4) . ?
C26 C27 1.439(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O3 H3A 0.73(4) . ?
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
O3 H3A N1 0.73(4) 2.18(4) 2.909(3) 173(4) 1_545
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
C5 C1 C2 C3 3.3(3) . . . . ?
C22A C1 C2 C3 -172.8(3) . . . . ?
C1 C2 C3 C6 176.9(2) . . . . ?
C1 C2 C3 C4 -2.0(3) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C6 C3 C4 C5 -178.9(3) . . . . ?
C2 C3 C4 C14 175.7(2) . . . . ?
C6 C3 C4 C14 -3.0(5) . . . . ?
C2 C1 C5 C4 -3.4(3) . . . . ?
C22A C1 C5 C4 172.7(3) . . . . ?
C14 C4 C5 C1 -174.1(2) . . . . ?
C3 C4 C5 C1 2.2(3) . . . . ?
C2 C3 C6 O1 -159.7(3) . . . . ?
C4 C3 C6 O1 18.9(4) . . . . ?
C2 C3 C6 C7 18.4(4) . . . . ?
C4 C3 C6 C7 -163.1(2) . . . . ?
O1 C6 C7 C8 -140.6(3) . . . . ?
C3 C6 C7 C8 41.1(4) . . . . ?
O1 C6 C7 C12 32.4(3) . . . . ?
C3 C6 C7 C12 -145.9(2) . . . . ?
C12 C7 C8 C9 1.0(4) . . . . ?
C6 C7 C8 C9 174.0(2) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C8 C9 C10 C11 1.1(4) . . . . ?
C8 C9 C10 C13 -178.2(3) . . . . ?
C9 C10 C11 C12 -1.3(4) . . . . ?
C13 C10 C11 C12 178.0(3) . . . . ?
C10 C11 C12 C7 1.4(4) . . . . ?
C8 C7 C12 C11 -1.3(4) . . . . ?
C6 C7 C12 C11 -174.5(2) . . . . ?
C5 C4 C14 O2 158.1(3) . . . . ?
C3 C4 C14 O2 -17.2(4) . . . . ?
C5 C4 C14 C15 -20.8(3) . . . . ?
C3 C4 C14 C15 164.0(2) . . . . ?
O2 C14 C15 C16 131.8(3) . . . . ?
C4 C14 C15 C16 -49.2(3) . . . . ?
O2 C14 C15 C20 -41.7(3) . . . . ?
C4 C14 C15 C20 137.3(3) . . . . ?
C20 C15 C16 C17 -0.8(4) . . . . ?
C14 C15 C16 C17 -174.3(2) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C16 C17 C18 C21 -178.8(3) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C21 C18 C19 C20 179.9(3) . . . . ?
C18 C19 C20 C15 -1.7(5) . . . . ?
C16 C15 C20 C19 2.0(4) . . . . ?
C14 C15 C20 C19 175.7(3) . . . . ?
C2 C1 C22A C24A -132.3(6) . . . . ?
C5 C1 C22A C24A 52.3(7) . . . . ?
C2 C1 C22A C23A -6.1(9) . . . . ?
C5 C1 C22A C23A 178.6(8) . . . . ?
C2 C1 C22A C25A 111.4(7) . . . . ?
C5 C1 C22A C25A -64.0(7) . . . . ?
C3 C6 O1 Co -3.8(5) . . . . ?
C7 C6 O1 Co 178.0(2) . . . . ?
O2 Co O1 C6 -12.4(3) . . . . ?
O2 Co O1 C6 167.6(3) 2_556 . . . ?
O3 Co O1 C6 78.6(3) . . . . ?
O3 Co O1 C6 -101.4(3) 2_556 . . . ?
C4 C14 O2 Co 8.9(5) . . . . ?
C15 C14 O2 Co -172.2(2) . . . . ?
O1 Co O2 C14 -171.5(3) 2_556 . . . ?
O1 Co O2 C14 8.5(3) . . . . ?
O3 Co O2 C14 -86.8(3) . . . . ?
O3 Co O2 C14 93.2(3) 2_556 . . . ?
C27 C26 O3 Co 61.9(6) . . . . ?
O1 Co O3 C26 -164.8(4) 2_556 . . . ?
O1 Co O3 C26 15.2(4) . . . . ?
O2 Co O3 C26 106.6(4) . . . . ?
O2 Co O3 C26 -73.4(4) 2_556 . . . ?
