#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:14:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179318 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/15/4321551.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_4321551
loop_
_publ_author_name
'Long Pan'
'Nancy Ching'
'Xiaoying Huang'
'Jing Li'
_publ_contact_author
;
 Li, Jing
 Department of Chemistry,
Rutgers University,
Camden, NJ 08102, USA
;
_publ_contact_author_email       jingli@crab.rutgers.edu
_publ_contact_author_fax         +1(609)225-6506
_publ_contact_author_phone       +1(609)225-6160
_publ_section_title
;
 Reactions and Reactivity of Co-bpdc Coordination Polymers (bpdc =
 4,4'-biphenyldicarboxylate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5333
_journal_page_last               5340
_journal_paper_doi               10.1021/ic0004939
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         '[Co(bpdc)(py)2].H2O'
_chemical_formula_sum            'C24 H20 Co N2 O5'
_chemical_formula_weight         475.35
_chemical_name_systematic
'dipyridine-(4,4'-biphenyldicarboxylato) Cobalt(II) monohydrate'
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.10(3)
_cell_angle_beta                 100.80(3)
_cell_angle_gamma                99.43(3)
_cell_formula_units_Z            2
_cell_length_a                   9.137(2)
_cell_length_b                   10.480(2)
_cell_length_c                   12.254(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.84
_cell_measurement_theta_min      7.85
_cell_volume                     1101.5(4)
_computing_cell_refinement       CAD4/PC
_computing_data_collection       CAD4/PC
_computing_data_reduction        XCAD4/PC
_computing_molecular_graphics    'SCHAKAL 92'
_computing_publication_material  'Windows Word97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω
_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  0.0773
_diffrn_reflns_av_sigmaI/netI    0.0913
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8807
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        +-4.0
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  7200S
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.9228
_exptl_absorpt_correction_T_min  0.7630
_exptl_absorpt_correction_type   'empirical psi scans'
_exptl_crystal_colour            peach?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column-like
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0032(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²+1.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                3056
_reflns_number_total             4320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0004939_3.cif
_cod_data_source_block           compoud(III)nc1-71d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.2000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.2000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321551
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.60791(7) 0.88510(6) 0.62067(4) 0.03739(19) Uani 1 d . . .
O1 O 0.7002(4) 0.8668(3) 0.7947(2) 0.0588(9) Uani 1 d . . .
O2 O 0.7248(4) 0.7254(3) 0.6441(2) 0.0560(9) Uani 1 d . . .
O3 O 0.5502(3) 0.8201(3) 0.4493(2) 0.0449(8) Uani 1 d . . .
O4 O 0.4948(4) 0.9614(3) 0.3425(2) 0.0474(8) Uani 1 d . . .
O5 O 0.6822(10) 1.0090(8) 1.0147(5) 0.208(4) Uani 1 d . . .
H1 H 0.7278 1.0247 0.9564 0.250 Uiso 1 d R . .
H2 H 0.5869 1.0038 1.0074 0.250 Uiso 1 d R . .
N1 N 0.8165(4) 1.0183(4) 0.6267(3) 0.0487(9) Uani 1 d . . .
N2 N 0.4030(4) 0.7539(3) 0.6280(3) 0.0415(8) Uani 1 d . . .
C1 C 0.7447(5) 0.7637(5) 0.7502(4) 0.0511(12) Uani 1 d . . .
C2 C 0.8202(6) 0.6867(5) 0.8253(4) 0.0525(12) Uani 1 d . . .
C3 C 0.8347(6) 0.5595(5) 0.7803(4) 0.0552(13) Uani 1 d . . .
H3 H 0.7590 0.5217 0.7119 0.066 Uiso 1 d R . .
C4 C 0.9048(6) 0.4873(5) 0.8495(4) 0.0547(13) Uani 1 d . . .
H4 H 0.8767 0.3741 0.8138 0.066 Uiso 1 d R . .
C5 C 0.9624(6) 0.5385(5) 0.9627(4) 0.0623(15) Uani 1 d . . .
C6A C 0.9059(17) 0.6481(14) 1.0135(11) 0.067(4) Uani 0.50 d P . .
H5A H 0.9241 0.7011 1.0957 0.081 Uiso 0.50 d PR . .
C6B C 0.9930(16) 0.6835(15) 0.9993(11) 0.061(4) Uani 0.50 d P . .
H5B H 1.0426 0.7390 1.0818 0.074 Uiso 0.50 d PR . .
C7A C 0.8426(17) 0.7240(16) 0.9447(13) 0.065(4) Uani 0.50 d P . .
H6 H 0.8546 0.8407 0.9811 0.078 Uiso 1 d R . .
C7B C 0.9181(18) 0.7581(17) 0.9327(14) 0.059(4) Uani 0.50 d P . .
C8 C 0.5158(5) 0.8493(4) 0.3558(3) 0.0361(9) Uani 1 d . . .
C9 C 0.5042(5) 0.7441(4) 0.2494(3) 0.0376(10) Uani 1 d . . .
C10A C 0.4382(15) 0.7554(14) 0.1446(15) 0.040(3) Uani 0.50 d P . .
H7A H 0.4161 0.8464 0.1356 0.047 Uiso 0.50 d PR . .
C10B C 0.5046(16) 0.7827(16) 0.1444(15) 0.046(4) Uani 0.50 d P . .
H7B H 0.5349 0.8827 0.1398 0.055 Uiso 0.50 d PR . .
C11A C 0.5099(16) 0.6843(18) 0.0473(13) 0.058(4) Uani 0.50 d P . .
C11B C 0.4285(15) 0.6630(17) 0.0472(12) 0.054(4) Uani 0.50 d P . .
H8 H 0.4227 0.6837 -0.0260 0.065 Uiso 1 d R . .
C12 C 0.5014(6) 0.5508(4) 0.0524(3) 0.0513(13) Uani 1 d . . .
C13 C 0.5318(5) 0.5268(4) 0.1588(3) 0.0464(11) Uani 1 d . . .
H9 H 0.5692 0.4468 0.1673 0.056 Uiso 1 d R . .
C14 C 0.5342(5) 0.6211(4) 0.2561(3) 0.0456(11) Uani 1 d . . .
H10 H 0.5689 0.6172 0.3401 0.055 Uiso 1 d R . .
C15 C 0.9486(7) 1.0317(6) 0.7030(5) 0.0735(16) Uani 1 d . . .
H11 H 0.9420 0.9751 0.7659 0.088 Uiso 1 d R . .
C16 C 1.0820(7) 1.1171(7) 0.7034(5) 0.0865(19) Uani 1 d . . .
H12 H 1.1630 1.1183 0.7793 0.104 Uiso 1 d R . .
C17 C 1.0821(7) 1.1889(6) 0.6243(6) 0.0813(18) Uani 1 d . . .
H13 H 1.1770 1.2661 0.6206 0.098 Uiso 1 d R . .
C18 C 0.9488(7) 1.1770(6) 0.5468(5) 0.0758(16) Uani 1 d . . .
H14 H 0.9550 1.2339 0.4854 0.091 Uiso 1 d R . .
C19 C 0.8194(6) 1.0913(5) 0.5517(4) 0.0576(13) Uani 1 d . . .
H15 H 0.7304 1.0741 0.4805 0.069 Uiso 1 d R . .
C20 C 0.3543(6) 0.6323(4) 0.5572(4) 0.0489(11) Uani 1 d . . .
H16 H 0.4207 0.6051 0.4999 0.059 Uiso 1 d R . .
C21 C 0.2355(6) 0.5397(5) 0.5635(4) 0.0584(13) Uani 1 d . . .
H17 H 0.1934 0.4383 0.5066 0.070 Uiso 1 d R . .
C22 C 0.1569(6) 0.5725(6) 0.6473(5) 0.0665(14) Uani 1 d . . .
H18 H 0.0592 0.4963 0.6626 0.080 Uiso 1 d R . .
C23 C 0.3255(6) 0.7853(5) 0.7101(4) 0.0543(13) Uani 1 d . . .
H19 H 0.3625 0.8824 0.7627 0.065 Uiso 1 d R . .
C24 C 0.2047(7) 0.6971(6) 0.7225(5) 0.0691(16) Uani 1 d . . .
H20 H 0.1801 0.7220 0.7980 0.083 Uiso 1 d 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'
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'
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
O4 Co O3 105.40(11) 2_676 . ?
O4 Co N1 91.35(14) 2_676 . ?
O3 Co N1 95.26(14) . . ?
O4 Co N2 88.13(13) 2_676 . ?
O3 Co N2 88.87(13) . . ?
N1 Co N2 175.83(13) . . ?
O4 Co O2 159.93(11) 2_676 . ?
O3 Co O2 93.94(11) . . ?
N1 Co O2 92.18(14) . . ?
N2 Co O2 86.92(13) . . ?
O4 Co O1 100.25(11) 2_676 . ?
O3 Co O1 153.56(11) . . ?
N1 Co O1 90.37(14) . . ?
N2 Co O1 85.65(14) . . ?
O2 Co O1 59.98(11) . . ?
O4 Co C1 130.40(13) 2_676 . ?
O3 Co C1 123.47(13) . . ?
N1 Co C1 92.06(15) . . ?
N2 Co C1 85.14(15) . . ?
O2 Co C1 29.71(12) . . ?
O1 Co C1 30.28(12) . . ?
C1 O1 Co 88.6(2) . . ?
C1 O2 Co 90.8(2) . . ?
C8 O3 Co 146.9(3) . . ?
C8 O4 Co 148.7(3) . 2_676 ?
H1 O5 H2 120.3 . . ?
C19 N1 C15 116.5(5) . . ?
C19 N1 Co 119.5(3) . . ?
C15 N1 Co 124.0(4) . . ?
C20 N2 C23 116.5(4) . . ?
C20 N2 Co 121.1(3) . . ?
C23 N2 Co 122.1(3) . . ?
O2 C1 O1 120.6(4) . . ?
O2 C1 C2 119.6(4) . . ?
O1 C1 C2 119.8(4) . . ?
O2 C1 Co 59.5(2) . . ?
O1 C1 Co 61.1(2) . . ?
C2 C1 Co 177.6(4) . . ?
C3 C2 C7A 115.5(7) . . ?
C3 C2 C7B 118.0(7) . . ?
C7A C2 C7B 32.0(7) . . ?
C3 C2 C1 120.6(4) . . ?
C7A C2 C1 121.9(7) . . ?
C7B C2 C1 118.5(8) . . ?
C2 C3 C4 121.0(4) . . ?
C2 C3 H3 109.2 . . ?
C4 C3 H3 124.9 . . ?
C5 C4 C3 122.0(4) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 115.8 . . ?
C4 C5 C6A 115.8(6) . . ?
C4 C5 C6B 114.8(6) . . ?
C6A C5 C6B 35.9(6) . . ?
C4 C5 C5 122.2(5) . 2_767 ?
C6A C5 C5 119.0(7) . 2_767 ?
C6B C5 C5 119.9(7) . 2_767 ?
C6B C6A C7A 84.6(16) . . ?
C6B C6A C5 74.8(16) . . ?
C7A C6A C5 119.0(11) . . ?
C6B C6A C7B 57.2(14) . . ?
C7A C6A C7B 27.4(8) . . ?
C5 C6A C7B 107.4(9) . . ?
C6B C6A H5A 97.8 . . ?
C7A C6A H5A 106.8 . . ?
C5 C6A H5A 132.2 . . ?
C7B C6A H5A 107.1 . . ?
C6B C6A H5B 45.6 . . ?
C7A C6A H5B 102.3 . . ?
C5 C6A H5B 102.2 . . ?
C7B C6A H5B 81.2 . . ?
H5A C6A H5B 52.6 . . ?
C6A C6B C7B 90.9(17) . . ?
C6A C6B C5 69.2(16) . . ?
C7B C6B C5 120.9(13) . . ?
C6A C6B C7A 61.4(14) . . ?
C7B C6B C7A 29.5(7) . . ?
C5 C6B C7A 105.3(11) . . ?
C6A C6B H5A 44.4 . . ?
C7B C6B H5A 101.3 . . ?
C5 C6B H5A 100.5 . . ?
C7A C6B H5A 80.2 . . ?
C6A C6B H5B 96.6 . . ?
C7B C6B H5B 111.9 . . ?
C5 C6B H5B 124.9 . . ?
C7A C6B H5B 113.4 . . ?
H5A C6B H5B 52.5 . . ?
C7B C7A C6A 97(2) . . ?
C7B C7A C2 76(2) . . ?
C6A C7A C2 121.5(13) . . ?
C7B C7A C6B 63(2) . . ?
C6A C7A C6B 34.0(7) . . ?
C2 C7A C6B 108.4(11) . . ?
C7B C7A H6 74.1 . . ?
C6A C7A H6 120.6 . . ?
C2 C7A H6 112.8 . . ?
C6B C7A H6 108.6 . . ?
C7A C7B C6B 87(2) . . ?
C7A C7B C2 72(2) . . ?
C6B C7B C2 117.2(14) . . ?
C7A C7B C6A 55.4(18) . . ?
C6B C7B C6A 31.9(7) . . ?
C2 C7B C6A 103.3(11) . . ?
C7A C7B H6 68.5 . . ?
C6B C7B H6 117.5 . . ?
C2 C7B H6 108.9 . . ?
C6A C7B H6 100.0 . . ?
O3 C8 O4 125.9(3) . . ?
O3 C8 C9 117.5(3) . . ?
O4 C8 C9 116.6(3) . . ?
C10A C9 C14 116.5(7) . . ?
C10A C9 C10B 25.9(7) . . ?
C14 C9 C10B 118.4(7) . . ?
C10A C9 C8 121.8(7) . . ?
C14 C9 C8 120.6(3) . . ?
C10B C9 C8 118.8(7) . . ?
C10B C10A C11B 91(3) . . ?
C10B C10A C9 84(3) . . ?
C11B C10A C9 123.0(13) . . ?
C10B C10A C11A 64(3) . . ?
C11B C10A C11A 27.9(9) . . ?
C9 C10A C11A 112.5(12) . . ?
C10B C10A H7A 82.4 . . ?
C11B C10A H7A 116.6 . . ?
C9 C10A H7A 118.9 . . ?
C11A C10A H7A 113.5 . . ?
C10B C10A H7B 36.3 . . ?
C11B C10A H7B 108.0 . . ?
C9 C10A H7B 100.9 . . ?
C11A C10A H7B 86.4 . . ?
H7A C10A H7B 46.2 . . ?
C10A C10B C11A 93(3) . . ?
C10A C10B C9 70(3) . . ?
C11A C10B C9 117.9(14) . . ?
C10A C10B C11B 64(3) . . ?
C11A C10B C11B 29.2(8) . . ?
C9 C10B C11B 108.1(11) . . ?
C10A C10B H7A 64.3 . . ?
C11A C10B H7A 119.0 . . ?
C9 C10B H7A 106.3 . . ?
C11B C10B H7A 99.9 . . ?
C10A C10B H7B 123.1 . . ?
C11A C10B H7B 115.8 . . ?
C9 C10B H7B 123.6 . . ?
C11B C10B H7B 127.4 . . ?
H7A C10B H7B 58.9 . . ?
C11B C11A C12 78(2) . . ?
C11B C11A C10B 82(2) . . ?
C12 C11A C10B 120.5(13) . . ?
C11B C11A C10A 59(2) . . ?
C12 C11A C10A 108.2(12) . . ?
C10B C11A C10A 23.4(7) . . ?
C11B C11A H8 60.2 . . ?
C12 C11A H8 106.6 . . ?
C10B C11A H8 110.6 . . ?
C10A C11A H8 98.4 . . ?
C11A C11B C10A 93(3) . . ?
C11A C11B C12 72(2) . . ?
C10A C11B C12 119.4(12) . . ?
C11A C11B C10B 69(2) . . ?
C10A C11B C10B 24.7(7) . . ?
C12 C11B C10B 112.1(11) . . ?
C11A C11B H8 77.8 . . ?
C10A C11B H8 123.1 . . ?
C12 C11B H8 110.7 . . ?
C10B C11B H8 111.9 . . ?
C13 C12 C11A 117.1(7) . . ?
C13 C12 C11B 113.9(6) . . ?
C11A C12 C11B 30.0(7) . . ?
C13 C12 C12 122.0(5) . 2_665 ?
C11A C12 C12 119.1(8) . 2_665 ?
C11B C12 C12 121.5(7) . 2_665 ?
C12 C13 C14 122.0(4) . . ?
C12 C13 H9 118.7 . . ?
C14 C13 H9 118.5 . . ?
C13 C14 C9 120.7(4) . . ?
C13 C14 H10 127.6 . . ?
C9 C14 H10 111.3 . . ?
N1 C15 C16 122.5(5) . . ?
N1 C15 H11 115.2 . . ?
C16 C15 H11 122.2 . . ?
C17 C16 C15 119.6(6) . . ?
C17 C16 H12 133.5 . . ?
C15 C16 H12 106.4 . . ?
C16 C17 C18 118.5(6) . . ?
C16 C17 H13 126.4 . . ?
C18 C17 H13 114.7 . . ?
C17 C18 C19 119.0(5) . . ?
C17 C18 H14 115.8 . . ?
C19 C18 H14 125.1 . . ?
N1 C19 C18 123.7(5) . . ?
N1 C19 H15 121.6 . . ?
C18 C19 H15 113.4 . . ?
N2 C20 C21 124.6(4) . . ?
N2 C20 H16 116.2 . . ?
C21 C20 H16 118.9 . . ?
C20 C21 C22 118.6(5) . . ?
C20 C21 H17 126.1 . . ?
C22 C21 H17 115.3 . . ?
C21 C22 C24 118.4(5) . . ?
C21 C22 H18 122.8 . . ?
C24 C22 H18 118.6 . . ?
N2 C23 C24 122.4(5) . . ?
N2 C23 H19 115.4 . . ?
C24 C23 H19 122.2 . . ?
C23 C24 C22 119.5(5) . . ?
C23 C24 H20 113.1 . . ?
C22 C24 H20 125.3 . . ?
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 O4 2.005(3) 2_676 ?
Co O3 2.005(3) . ?
Co N1 2.149(4) . ?
Co N2 2.163(4) . ?
Co O2 2.167(3) . ?
Co O1 2.201(3) . ?
Co C1 2.515(4) . ?
O1 C1 1.269(5) . ?
O2 C1 1.246(5) . ?
O3 C8 1.245(4) . ?
O4 C8 1.260(4) . ?
O4 Co 2.005(3) 2_676 ?
O5 H1 0.9209 . ?
O5 H2 0.8502 . ?
N1 C19 1.314(5) . ?
N1 C15 1.348(6) . ?
N2 C20 1.334(5) . ?
N2 C23 1.351(5) . ?
C1 C2 1.494(5) . ?
C2 C3 1.370(6) . ?
C2 C7A 1.399(15) . ?
C2 C7B 1.420(19) . ?
C3 C4 1.388(5) . ?
C3 H3 0.9443 . ?
C4 C5 1.346(6) . ?
C4 H4 1.1420 . ?
C5 C6A 1.409(14) . ?
C5 C6B 1.455(16) . ?
C5 C5 1.488(8) 2_767 ?
C6A C6B 0.885(16) . ?
C6A C7A 1.389(18) . ?
C6A C7B 1.674(19) . ?
C6A H5A 1.0114 . ?
C6A H5B 1.4326 . ?
C6B C7B 1.41(2) . ?
C6B C7A 1.575(19) . ?
C6B H5A 1.4318 . ?
C6B H5B 1.0299 . ?
C7A C7B 0.777(17) . ?
C7A H6 1.1902 . ?
C7B H6 1.2307 . ?
C8 C9 1.495(5) . ?
C9 C10A 1.350(18) . ?
C9 C14 1.376(5) . ?
C9 C10B 1.428(17) . ?
C10A C10B 0.627(16) . ?
C10A C11B 1.35(2) . ?
C10A C11A 1.58(2) . ?
C10A H7A 1.0304 . ?
C10A H7B 1.4941 . ?
C10B C11A 1.42(2) . ?
C10B C11B 1.50(2) . ?
C10B H7A 1.1334 . ?
C10B H7B 1.0557 . ?
C11A C11B 0.740(18) . ?
C11A C12 1.404(18) . ?
C11A H8 1.0811 . ?
C11B C12 1.451(14) . ?
C11B H8 0.9600 . ?
C12 C13 1.366(5) . ?
C12 C12 1.480(7) 2_665 ?
C13 C14 1.374(5) . ?
C13 H9 0.9733 . ?
C14 H10 1.0300 . ?
C15 C16 1.388(9) . ?
C15 H11 1.0710 . ?
C16 C17 1.346(8) . ?
C16 H12 1.0709 . ?
C17 C18 1.367(8) . ?
C17 H13 1.0995 . ?
C18 C19 1.382(7) . ?
C18 H14 1.0574 . ?
C19 H15 1.0371 . ?
C20 C21 1.359(7) . ?
C20 H16 1.0360 . ?
C21 C22 1.377(7) . ?
C21 H17 1.1039 . ?
C22 C24 1.379(8) . ?
C22 H18 1.1675 . ?
C23 C24 1.372(7) . ?
C23 H19 1.0465 . ?
C24 H20 0.9854 . ?
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
O4 Co O1 C1 175.1(3) 2_676 . . . ?
O3 Co O1 C1 9.2(5) . . . . ?
N1 Co O1 C1 -93.4(3) . . . . ?
N2 Co O1 C1 87.8(3) . . . . ?
O2 Co O1 C1 -1.1(3) . . . . ?
O4 Co O2 C1 -9.6(6) 2_676 . . . ?
O3 Co O2 C1 -174.2(3) . . . . ?
N1 Co O2 C1 90.3(3) . . . . ?
N2 Co O2 C1 -85.6(3) . . . . ?
O1 Co O2 C1 1.2(3) . . . . ?
O4 Co O3 C8 30.2(5) 2_676 . . . ?
N1 Co O3 C8 -62.7(5) . . . . ?
N2 Co O3 C8 117.9(5) . . . . ?
O2 Co O3 C8 -155.2(5) . . . . ?
O1 Co O3 C8 -164.2(5) . . . . ?
C1 Co O3 C8 -158.6(5) . . . . ?
O4 Co N1 C19 -64.0(3) 2_676 . . . ?
O3 Co N1 C19 41.6(3) . . . . ?
N2 Co N1 C19 -146.9(16) . . . . ?
O2 Co N1 C19 135.7(3) . . . . ?
O1 Co N1 C19 -164.3(3) . . . . ?
C1 Co N1 C19 165.5(3) . . . . ?
O4 Co N1 C15 116.9(4) 2_676 . . . ?
O3 Co N1 C15 -137.5(4) . . . . ?
N2 Co N1 C15 34.0(19) . . . . ?
O2 Co N1 C15 -43.4(4) . . . . ?
O1 Co N1 C15 16.6(4) . . . . ?
C1 Co N1 C15 -13.7(4) . . . . ?
O4 Co N2 C20 143.9(3) 2_676 . . . ?
O3 Co N2 C20 38.5(3) . . . . ?
N1 Co N2 C20 -133.1(17) . . . . ?
O2 Co N2 C20 -55.5(3) . . . . ?
O1 Co N2 C20 -115.6(3) . . . . ?
C1 Co N2 C20 -85.3(3) . . . . ?
O4 Co N2 C23 -41.9(3) 2_676 . . . ?
O3 Co N2 C23 -147.4(3) . . . . ?
N1 Co N2 C23 41.0(19) . . . . ?
O2 Co N2 C23 118.6(3) . . . . ?
O1 Co N2 C23 58.5(3) . . . . ?
C1 Co N2 C23 88.9(3) . . . . ?
Co O2 C1 O1 -2.0(5) . . . . ?
Co O2 C1 C2 177.4(4) . . . . ?
Co O1 C1 O2 2.0(5) . . . . ?
Co O1 C1 C2 -177.4(4) . . . . ?
O4 Co C1 O2 175.7(3) 2_676 . . . ?
O3 Co C1 O2 6.9(4) . . . . ?
N1 Co C1 O2 -90.8(3) . . . . ?
N2 Co C1 O2 92.3(3) . . . . ?
O1 Co C1 O2 -178.0(5) . . . . ?
O4 Co C1 O1 -6.3(4) 2_676 . . . ?
O3 Co C1 O1 -175.1(3) . . . . ?
N1 Co C1 O1 87.2(3) . . . . ?
N2 Co C1 O1 -89.7(3) . . . . ?
O2 Co C1 O1 178.0(5) . . . . ?
O4 Co C1 C2 106(8) 2_676 . . . ?
O3 Co C1 C2 -63(8) . . . . ?
N1 Co C1 C2 -161(8) . . . . ?
N2 Co C1 C2 22(8) . . . . ?
O2 Co C1 C2 -70(8) . . . . ?
O1 Co C1 C2 112(8) . . . . ?
O2 C1 C2 C3 -15.7(8) . . . . ?
O1 C1 C2 C3 163.6(5) . . . . ?
Co C1 C2 C3 53(8) . . . . ?
O2 C1 C2 C7A -178.7(9) . . . . ?
O1 C1 C2 C7A 0.7(11) . . . . ?
Co C1 C2 C7A -110(8) . . . . ?
O2 C1 C2 C7B 144.3(7) . . . . ?
O1 C1 C2 C7B -36.3(9) . . . . ?
Co C1 C2 C7B -147(7) . . . . ?
C7A C2 C3 C4 -16.0(10) . . . . ?
C7B C2 C3 C4 19.8(9) . . . . ?
C1 C2 C3 C4 180.0(5) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C3 C4 C5 C6A 20.0(11) . . . . ?
C3 C4 C5 C6B -19.9(10) . . . . ?
C3 C4 C5 C5 180.0(6) . . . 2_767 ?
C4 C5 C6A C6B -97.3(15) . . . . ?
C5 C5 C6A C6B 102.0(15) 2_767 . . . ?
C4 C5 C6A C7A -22.5(17) . . . . ?
C6B C5 C6A C7A 74.8(17) . . . . ?
C5 C5 C6A C7A 176.8(12) 2_767 . . . ?
C4 C5 C6A C7B -49.7(13) . . . . ?
C6B C5 C6A C7B 47.7(13) . . . . ?
C5 C5 C6A C7B 149.6(10) 2_767 . . . ?
C7A C6A C6B C7B 1.0(16) . . . . ?
C5 C6A C6B C7B 122.9(10) . . . . ?
C7A C6A C6B C5 -122.0(9) . . . . ?
C7B C6A C6B C5 -122.9(10) . . . . ?
C5 C6A C6B C7A 122.0(9) . . . . ?
C7B C6A C6B C7A -1.0(16) . . . . ?
C4 C5 C6B C6A 100.3(14) . . . . ?
C5 C5 C6B C6A -99.1(16) 2_767 . . . ?
C4 C5 C6B C7B 22.3(14) . . . . ?
C6A C5 C6B C7B -78.0(17) . . . . ?
C5 C5 C6B C7B -177.2(10) 2_767 . . . ?
C4 C5 C6B C7A 49.7(11) . . . . ?
C6A C5 C6B C7A -50.6(13) . . . . ?
C5 C5 C6B C7A -149.7(8) 2_767 . . . ?
C6B C6A C7A C7B -2(3) . . . . ?
C5 C6A C7A C7B -71(3) . . . . ?
C6B C6A C7A C2 76(2) . . . . ?
C5 C6A C7A C2 6(2) . . . . ?
C7B C6A C7A C2 77(2) . . . . ?
C5 C6A C7A C6B -69.3(16) . . . . ?
C7B C6A C7A C6B 2(3) . . . . ?
C3 C2 C7A C7B 103(2) . . . . ?
C1 C2 C7A C7B -94(2) . . . . ?
C3 C2 C7A C6A 12.9(17) . . . . ?
C7B C2 C7A C6A -90(2) . . . . ?
C1 C2 C7A C6A 176.7(11) . . . . ?
C3 C2 C7A C6B 47.7(13) . . . . ?
C7B C2 C7A C6B -54.8(18) . . . . ?
C1 C2 C7A C6B -148.5(9) . . . . ?
C6A C6B C7A C7B 178(3) . . . . ?
C5 C6B C7A C7B -127(2) . . . . ?
C7B C6B C7A C6A -178(3) . . . . ?
C5 C6B C7A C6A 55.3(16) . . . . ?
C6A C6B C7A C2 -119.5(19) . . . . ?
C7B C6B C7A C2 62(2) . . . . ?
C5 C6B C7A C2 -64.2(12) . . . . ?
C6A C7A C7B C6B 1.1(18) . . . . ?
C2 C7A C7B C6B -119.7(9) . . . . ?
C6A C7A C7B C2 120.8(12) . . . . ?
C6B C7A C7B C2 119.7(9) . . . . ?
C2 C7A C7B C6A -120.8(12) . . . . ?
C6B C7A C7B C6A -1.1(18) . . . . ?
C6A C6B C7B C7A -2(3) . . . . ?
C5 C6B C7B C7A 64(3) . . . . ?
C6A C6B C7B C2 -70(2) . . . . ?
C5 C6B C7B C2 -4.2(17) . . . . ?
C7A C6B C7B C2 -69(2) . . . . ?
C5 C6B C7B C6A 66.2(18) . . . . ?
C7A C6B C7B C6A 2(3) . . . . ?
C3 C2 C7B C7A -94(2) . . . . ?
C1 C2 C7B C7A 105(2) . . . . ?
C3 C2 C7B C6B -16.7(14) . . . . ?
C7A C2 C7B C6B 77(2) . . . . ?
C1 C2 C7B C6B -177.2(9) . . . . ?
C3 C2 C7B C6A -47.4(11) . . . . ?
C7A C2 C7B C6A 46.6(17) . . . . ?
C1 C2 C7B C6A 152.0(7) . . . . ?
C6B C6A C7B C7A 178(3) . . . . ?
C5 C6A C7B C7A 120(3) . . . . ?
C7A C6A C7B C6B -178(3) . . . . ?
C5 C6A C7B C6B -58.1(16) . . . . ?
C6B C6A C7B C2 121(2) . . . . ?
C7A C6A C7B C2 -57(2) . . . . ?
C5 C6A C7B C2 62.5(12) . . . . ?
Co O3 C8 O4 -5.6(8) . . . . ?
Co O3 C8 C9 171.8(4) . . . . ?
Co O4 C8 O3 -50.4(8) 2_676 . . . ?
Co O4 C8 C9 132.2(4) 2_676 . . . ?
O3 C8 C9 C10A 166.2(7) . . . . ?
O4 C8 C9 C10A -16.1(8) . . . . ?
O3 C8 C9 C14 -1.4(6) . . . . ?
O4 C8 C9 C14 176.2(4) . . . . ?
O3 C8 C9 C10B -163.9(7) . . . . ?
O4 C8 C9 C10B 13.8(8) . . . . ?
C14 C9 C10A C10B -101(3) . . . . ?
C8 C9 C10A C10B 91(3) . . . . ?
C14 C9 C10A C11B -13.0(15) . . . . ?
C10B C9 C10A C11B 88(3) . . . . ?
C8 C9 C10A C11B 178.9(10) . . . . ?
C14 C9 C10A C11A -42.4(12) . . . . ?
C10B C9 C10A C11A 58(3) . . . . ?
C8 C9 C10A C11A 149.5(9) . . . . ?
C11B C10A C10B C11A -4(2) . . . . ?
C9 C10A C10B C11A 118.7(11) . . . . ?
C11B C10A C10B C9 -123.0(12) . . . . ?
C11A C10A C10B C9 -118.7(11) . . . . ?
C9 C10A C10B C11B 123.0(12) . . . . ?
C11A C10A C10B C11B 4(2) . . . . ?
C14 C9 C10B C10A 93(3) . . . . ?
C8 C9 C10B C10A -104(3) . . . . ?
C10A C9 C10B C11A -82(3) . . . . ?
C14 C9 C10B C11A 10.6(15) . . . . ?
C8 C9 C10B C11A 173.4(10) . . . . ?
C10A C9 C10B C11B -52(2) . . . . ?
C14 C9 C10B C11B 40.6(12) . . . . ?
C8 C9 C10B C11B -156.6(8) . . . . ?
C10A C10B C11A C11B 8(4) . . . . ?
C9 C10B C11A C11B 77(2) . . . . ?
C10A C10B C11A C12 -63(3) . . . . ?
C9 C10B C11A C12 5.5(19) . . . . ?
C11B C10B C11A C12 -71(2) . . . . ?
C9 C10B C11A C10A 69(3) . . . . ?
C11B C10B C11A C10A -8(4) . . . . ?
C10B C10A C11A C11B -171(4) . . . . ?
C9 C10A C11A C11B 118(2) . . . . ?
C10B C10A C11A C12 126(3) . . . . ?
C11B C10A C11A C12 -63(2) . . . . ?
C9 C10A C11A C12 55.1(14) . . . . ?
C11B C10A C11A C10B 171(4) . . . . ?
C9 C10A C11A C10B -71(3) . . . . ?
C12 C11A C11B C10A 119.9(10) . . . . ?
C10B C11A C11B C10A -3.7(17) . . . . ?
C10B C11A C11B C12 -123.6(9) . . . . ?
C10A C11A C11B C12 -119.9(10) . . . . ?
C12 C11A C11B C10B 123.6(9) . . . . ?
C10A C11A C11B C10B 3.7(17) . . . . ?
C10B C10A C11B C11A 8(4) . . . . ?
C9 C10A C11B C11A -75(3) . . . . ?
C10B C10A C11B C12 79(3) . . . . ?
C9 C10A C11B C12 -4.8(19) . . . . ?
C11A C10A C11B C12 71(2) . . . . ?
C9 C10A C11B C10B -84(3) . . . . ?
C11A C10A C11B C10B -8(4) . . . . ?
C10A C10B C11B C11A -171(4) . . . . ?
C9 C10B C11B C11A -115(2) . . . . ?
C11A C10B C11B C10A 171(4) . . . . ?
C9 C10B C11B C10A 56(3) . . . . ?
C10A C10B C11B C12 -113(3) . . . . ?
C11A C10B C11B C12 58.5(19) . . . . ?
C9 C10B C11B C12 -56.6(14) . . . . ?
C11B C11A C12 C13 -91(2) . . . . ?
C10B C11A C12 C13 -18.2(16) . . . . ?
C10A C11A C12 C13 -40.2(13) . . . . ?
C10B C11A C12 C11B 73(2) . . . . ?
C10A C11A C12 C11B 51.2(18) . . . . ?
C11B C11A C12 C12 103(2) . . . 2_665 ?
C10B C11A C12 C12 176.6(11) . . . 2_665 ?
C10A C11A C12 C12 154.6(9) . . . 2_665 ?
C11A C11B C12 C13 103(2) . . . . ?
C10A C11B C12 C13 19.8(15) . . . . ?
C10B C11B C12 C13 46.1(13) . . . . ?
C10A C11B C12 C11A -83(2) . . . . ?
C10B C11B C12 C11A -57(2) . . . . ?
C11A C11B C12 C12 -95(2) . . . 2_665 ?
C10A C11B C12 C12 -177.9(11) . . . 2_665 ?
C10B C11B C12 C12 -151.6(10) . . . 2_665 ?
C11A C12 C13 C14 15.4(10) . . . . ?
C11B C12 C13 C14 -17.7(10) . . . . ?
C12 C12 C13 C14 -179.9(6) 2_665 . . . ?
C12 C13 C14 C9 0.6(8) . . . . ?
C10A C9 C14 C13 15.3(9) . . . . ?
C10B C9 C14 C13 -13.9(9) . . . . ?
C8 C9 C14 C13 -176.4(4) . . . . ?
C19 N1 C15 C16 -0.2(8) . . . . ?
Co N1 C15 C16 178.9(4) . . . . ?
N1 C15 C16 C17 -0.9(10) . . . . ?
C15 C16 C17 C18 1.2(10) . . . . ?
C16 C17 C18 C19 -0.5(9) . . . . ?
C15 N1 C19 C18 1.0(7) . . . . ?
Co N1 C19 C18 -178.2(4) . . . . ?
C17 C18 C19 N1 -0.6(9) . . . . ?
C23 N2 C20 C21 -0.9(6) . . . . ?
Co N2 C20 C21 173.5(3) . . . . ?
N2 C20 C21 C22 1.0(7) . . . . ?
C20 C21 C22 C24 -1.4(7) . . . . ?
C20 N2 C23 C24 1.3(6) . . . . ?
Co N2 C23 C24 -173.1(3) . . . . ?
N2 C23 C24 C22 -1.7(7) . . . . ?
C21 C22 C24 C23 1.7(7) . . . . ?
