#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:58:52 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180366 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/35/7203582.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_7203582
loop_
_publ_author_name
'Du, Miao'
'Wang, Xiu-Guang'
'Zhang, Zhi-Hui'
'Tang, Liang-Fu'
'Zhao, Xiao-Jun'
_publ_section_title
;
 Solvent-directed layered Co(ii) coordination polymers with unusual
 solid-state properties: from a nanoporous framework to the dense
 polythreading 3-D aggregation
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              788
_journal_paper_doi               10.1039/b610160g
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C48 H57 Co N15 O5'
_chemical_formula_weight         983.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 122.662(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.457(11)
_cell_length_b                   25.429(14)
_cell_length_c                   14.537(8)
_cell_measurement_reflns_used    2380
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.39
_cell_measurement_theta_min      2.31
_cell_volume                     6366(6)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Apex II 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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16556
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.793176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5568
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0525
_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)+(0.1200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1752
_reflns_number_gt                2971
_reflns_number_total             5568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610160g.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'None' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7203582
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Co1 Co 0.5000 0.247572(15) 0.2500 0.04380(12) Uani 1 2 d S . .
N1 N 0.53025(9) 0.48306(7) -0.15177(13) 0.0592(6) Uani 1 1 d . . .
N2 N 0.60900(10) 0.48132(8) -0.07873(15) 0.0699(7) Uani 1 1 d . . .
N3 N 0.51539(9) 0.30848(7) 0.15757(12) 0.0492(5) Uani 1 1 d . . .
N4 N 0.48349(9) 0.18740(7) 0.34082(12) 0.0493(5) Uani 1 1 d . . .
N5 N 0.46864(9) 0.01348(7) 0.65084(12) 0.0487(5) Uani 1 1 d . . .
N6 N 0.39093(9) 0.01196(7) 0.57536(12) 0.0520(5) Uani 1 1 d . . .
C1 C 0.5000 0.51421(13) -0.2500 0.0640(10) Uani 1 2 d S . .
H1A H 0.4589 0.5367 -0.2580 0.077 Uiso 0.50 1 calc PR . .
H1B H 0.5411 0.5367 -0.2420 0.077 Uiso 0.50 1 calc PR . .
C2 C 0.70157(14) 0.43719(13) 0.0929(2) 0.0961(11) Uani 1 1 d . . .
H2A H 0.7372 0.4597 0.0878 0.144 Uiso 1 1 calc R . .
H2B H 0.7138 0.4011 0.0893 0.144 Uiso 1 1 calc R . .
H2C H 0.7057 0.4434 0.1610 0.144 Uiso 1 1 calc R . .
C3 C 0.62000(12) 0.44877(10) -0.00020(18) 0.0663(8) Uani 1 1 d . . .
C4 C 0.54744(11) 0.42717(9) -0.02500(16) 0.0569(7) Uani 1 1 d . . .
C5 C 0.49187(12) 0.45049(10) -0.12066(17) 0.0603(7) Uani 1 1 d . . .
C6 C 0.40641(13) 0.44745(13) -0.1852(2) 0.0896(10) Uani 1 1 d . . .
H6A H 0.3885 0.4406 -0.1374 0.134 Uiso 1 1 calc R . .
H6B H 0.3898 0.4196 -0.2378 0.134 Uiso 1 1 calc R . .
H6C H 0.3852 0.4802 -0.2225 0.134 Uiso 1 1 calc R . .
C7 C 0.53602(11) 0.38733(9) 0.03732(16) 0.0546(7) Uani 1 1 d . . .
C8 C 0.57921(12) 0.38636(10) 0.15250(16) 0.0621(7) Uani 1 1 d . . .
H8 H 0.6155 0.4125 0.1921 0.074 Uiso 1 1 calc R . .
C9 C 0.56740(13) 0.34670(10) 0.20569(18) 0.0643(8) Uani 1 1 d . . .
H9 H 0.5983 0.3465 0.2816 0.077 Uiso 1 1 calc R . .
C10 C 0.47422(13) 0.30879(10) 0.04806(18) 0.0687(8) Uani 1 1 d . . .
H10 H 0.4379 0.2823 0.0112 0.082 Uiso 1 1 calc R . .
C11 C 0.48312(13) 0.34689(10) -0.01324(19) 0.0691(8) Uani 1 1 d . . .
H11 H 0.4531 0.3451 -0.0891 0.083 Uiso 1 1 calc R . .
C12 C 0.29931(13) 0.05182(12) 0.3989(2) 0.0791(9) Uani 1 1 d . . .
H12A H 0.2698 0.0204 0.3877 0.119 Uiso 1 1 calc R . .
H12B H 0.3024 0.0581 0.3361 0.119 Uiso 1 1 calc R . .
H12C H 0.2743 0.0811 0.4092 0.119 Uiso 1 1 calc R . .
C13 C 0.5000 -0.01811(12) 0.7500 0.0524(10) Uani 1 2 d S . .
H13A H 0.4592 -0.0406 0.7428 0.063 Uiso 0.50 1 calc PR . .
H13B H 0.5408 -0.0406 0.7572 0.063 Uiso 0.50 1 calc PR . .
C14 C 0.59305(12) 0.05353(12) 0.69152(19) 0.0736(9) Uani 1 1 d . . .
H14A H 0.6110 0.0456 0.7661 0.110 Uiso 1 1 calc R . .
H14B H 0.6057 0.0893 0.6863 0.110 Uiso 1 1 calc R . .
H14C H 0.6177 0.0304 0.6670 0.110 Uiso 1 1 calc R . .
C15 C 0.50649(11) 0.04615(8) 0.62125(15) 0.0499(6) Uani 1 1 d . . .
C16 C 0.45099(11) 0.06823(8) 0.52250(15) 0.0496(6) Uani 1 1 d . . .
C17 C 0.37904(11) 0.04541(9) 0.49743(16) 0.0540(7) Uani 1 1 d . . .
C18 C 0.46195(11) 0.10819(9) 0.45940(15) 0.0493(6) Uani 1 1 d . . .
C19 C 0.52472(11) 0.10829(9) 0.44684(16) 0.0533(7) Uani 1 1 d . . .
H19 H 0.5616 0.0817 0.4787 0.064 Uiso 1 1 calc R . .
C20 C 0.53304(12) 0.14698(9) 0.38822(16) 0.0544(7) Uani 1 1 d . . .
H20 H 0.5754 0.1451 0.3808 0.065 Uiso 1 1 calc R . .
C21 C 0.42210(12) 0.18816(10) 0.35185(17) 0.0612(7) Uani 1 1 d . . .
H21 H 0.3868 0.2157 0.3200 0.073 Uiso 1 1 calc R . .
C22 C 0.40908(12) 0.15010(9) 0.40817(18) 0.0612(7) Uani 1 1 d . . .
H22 H 0.3653 0.1521 0.4123 0.073 Uiso 1 1 calc R . .
O1 O 0.19824(13) 0.93372(10) 0.41401(17) 0.1210(9) Uani 1 1 d . . .
H1 H 0.1740 0.9593 0.4146 0.181 Uiso 1 1 calc R . .
O2 O 0.32583(15) 0.92949(12) 0.6419(2) 0.1606(12) Uani 1 1 d . . .
H2 H 0.3283 0.9434 0.5930 0.241 Uiso 1 1 calc R . .
C24 C 0.2627(2) 0.90282(17) 0.6000(3) 0.1327(16) Uani 1 1 d . . .
H24A H 0.2362 0.9170 0.6331 0.159 Uiso 1 1 calc R . .
H24B H 0.2792 0.8677 0.6299 0.159 Uiso 1 1 calc R . .
C25 C 0.2049(3) 0.89500(18) 0.4916(4) 0.175(2) Uani 1 1 d . . .
H25A H 0.1556 0.8934 0.4863 0.210 Uiso 1 1 calc R . .
H25B H 0.2132 0.8609 0.4696 0.210 Uiso 1 1 calc R . .
O3 O 0.2101(5) 0.2141(4) 0.2320(11) 0.477(8) Uani 0.50 1 d P . .
N7 N 0.37928(14) 0.24882(15) 0.1234(3) 0.0528(12) Uani 0.50 1 d PD . .
C23 C 0.31347(18) 0.24975(19) 0.0847(4) 0.0593(17) Uani 0.50 1 d PD . .
N8 N 0.24027(18) 0.2480(3) 0.0499(3) 0.145(3) Uani 0.50 1 d PD . .
N7A N 0.1252(2) 0.25312(17) -0.1351(3) 0.0498(13) Uani 0.50 1 d PD . .
C23A C 0.1804(2) 0.2525(2) -0.0492(3) 0.0607(18) Uani 0.50 1 d PD . .
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
N7 Co1 N7 178.3(2) . 2_655 ?
N7 Co1 N4 92.71(12) . . ?
N7 Co1 N4 88.49(12) 2_655 . ?
N7 Co1 N4 88.49(12) . 2_655 ?
N7 Co1 N4 92.71(12) 2_655 2_655 ?
N4 Co1 N4 89.97(11) . 2_655 ?
N7 Co1 N7A 6.2(2) . 7 ?
N7 Co1 N7A 173.9(2) 2_655 7 ?
N4 Co1 N7A 87.47(13) . 7 ?
N4 Co1 N7A 91.87(13) 2_655 7 ?
N7 Co1 N7A 173.9(2) . 8_556 ?
N7 Co1 N7A 6.2(2) 2_655 8_556 ?
N4 Co1 N7A 91.87(13) . 8_556 ?
N4 Co1 N7A 87.47(13) 2_655 8_556 ?
N7A Co1 N7A 179.1(2) 7 8_556 ?
N7 Co1 N3 92.05(12) . 2_655 ?
N7 Co1 N3 86.74(12) 2_655 2_655 ?
N4 Co1 N3 90.25(8) . 2_655 ?
N4 Co1 N3 179.41(6) 2_655 2_655 ?
N7A Co1 N3 88.69(13) 7 2_655 ?
N7A Co1 N3 91.97(13) 8_556 2_655 ?
N7 Co1 N3 86.74(12) . . ?
N7 Co1 N3 92.05(12) 2_655 . ?
N4 Co1 N3 179.41(6) . . ?
N4 Co1 N3 90.25(8) 2_655 . ?
N7A Co1 N3 91.97(13) 7 . ?
N7A Co1 N3 88.69(13) 8_556 . ?
N3 Co1 N3 89.54(10) 2_655 . ?
N2 N1 C5 111.53(17) . . ?
N2 N1 C1 118.68(17) . . ?
C5 N1 C1 129.65(15) . . ?
C3 N2 N1 105.61(19) . . ?
C9 N3 C10 115.6(2) . . ?
C9 N3 Co1 122.42(15) . . ?
C10 N3 Co1 121.91(15) . . ?
C20 N4 C21 116.3(2) . . ?
C20 N4 Co1 122.08(16) . . ?
C21 N4 Co1 121.62(14) . . ?
C15 N5 N6 112.39(16) . . ?
C15 N5 C13 128.94(14) . . ?
N6 N5 C13 118.67(16) . . ?
C17 N6 N5 105.42(17) . . ?
N1 C1 N1 113.7(3) 2_654 . ?
N1 C1 H1A 108.8 2_654 . ?
N1 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 2_654 . ?
N1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 110.52(18) . . ?
N2 C3 C2 119.1(2) . . ?
C4 C3 C2 130.2(2) . . ?
C5 C4 C3 105.6(2) . . ?
C5 C4 C7 127.5(2) . . ?
C3 C4 C7 126.90(17) . . ?
C4 C5 N1 106.66(19) . . ?
C4 C5 C6 132.4(2) . . ?
N1 C5 C6 120.9(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C11 C7 C8 115.3(2) . . ?
C11 C7 C4 121.88(19) . . ?
C8 C7 C4 122.79(19) . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
N3 C9 C8 125.2(2) . . ?
N3 C9 H9 117.4 . . ?
C8 C9 H9 117.4 . . ?
N3 C10 C11 123.3(2) . . ?
N3 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
C7 C11 C10 120.8(2) . . ?
C7 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C17 C12 H12A 109.5 . . ?
C17 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C17 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 N5 113.3(2) 2_656 . ?
N5 C13 H13A 108.9 2_656 . ?
N5 C13 H13A 108.9 . . ?
N5 C13 H13B 108.9 2_656 . ?
N5 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C16 106.82(18) . . ?
N5 C15 C14 121.74(18) . . ?
C16 C15 C14 131.4(2) . . ?
C15 C16 C17 104.77(19) . . ?
C15 C16 C18 127.97(19) . . ?
C17 C16 C18 127.19(16) . . ?
N6 C17 C16 110.58(16) . . ?
N6 C17 C12 119.4(2) . . ?
C16 C17 C12 129.9(2) . . ?
C19 C18 C22 115.4(2) . . ?
C19 C18 C16 123.20(19) . . ?
C22 C18 C16 121.4(2) . . ?
C20 C19 C18 121.1(2) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
N4 C20 C19 123.7(2) . . ?
N4 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
N4 C21 C22 123.3(2) . . ?
N4 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C21 C22 C18 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C18 C22 H22 119.9 . . ?
C25 O1 H1 109.5 . . ?
C24 O2 H2 109.5 . . ?
O2 C24 C25 129.8(4) . . ?
O2 C24 H24A 104.8 . . ?
C25 C24 H24A 104.8 . . ?
O2 C24 H24B 104.8 . . ?
C25 C24 H24B 104.8 . . ?
H24A C24 H24B 105.8 . . ?
C24 C25 O1 117.0(4) . . ?
C24 C25 H25A 108.1 . . ?
O1 C25 H25A 108.1 . . ?
C24 C25 H25B 108.1 . . ?
O1 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
N7A N7 C23A 92.4(11) 7 7 ?
N7A N7 C23 63.3(11) 7 . ?
N7A N7 Co1 95.4(11) 7 . ?
C23A N7 Co1 171.0(5) 7 . ?
C23 N7 Co1 158.1(4) . . ?
C23A C23 N7A 82.4(6) 7 7 ?
C23A C23 N7 71.5(6) 7 . ?
C23A C23 N8 113.4(6) 7 . ?
N7A C23 N8 162.5(6) 7 . ?
N7 C23 N8 173.9(6) . . ?
C23A C23 N8 45.0(5) 7 7 ?
N7A C23 N8 127.2(6) 7 7 ?
N7 C23 N8 116.0(5) . 7 ?
N8 C23 N8 69.4(4) . 7 ?
C23 N8 C23A 129.0(5) . . ?
C23A N8 C23A 109.9(4) . 7 ?
C23 N8 C23 110.6(4) . 7 ?
C23A N8 C23 91.2(4) 7 7 ?
C23 N8 N8 65.1(3) . 7 ?
C23A N8 N8 64.1(4) . 7 ?
C23A N8 N8 45.8(2) 7 7 ?
C23 N8 N8 45.5(2) 7 7 ?
N7 N7A C23 105.2(11) 7 7 ?
N7 N7A C23A 75.7(10) 7 . ?
N7 N7A Co1 78.3(11) 7 7 ?
C23 N7A Co1 173.6(5) 7 7 ?
C23A N7A Co1 153.6(5) . 7 ?
C23 C23A N7 77.9(5) 7 7 ?
C23 C23A N7A 66.5(5) 7 . ?
C23 C23A N8 116.0(7) 7 . ?
N7 C23A N8 163.7(7) 7 . ?
N7A C23A N8 174.6(7) . . ?
C23 C23A N8 47.0(5) 7 7 ?
N7 C23A N8 124.7(5) 7 7 ?
N7A C23A N8 113.1(5) . 7 ?
N8 C23A N8 70.1(4) . 7 ?
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
Co1 N7 2.140(3) . ?
Co1 N7 2.140(3) 2_655 ?
Co1 N4 2.163(2) . ?
Co1 N4 2.163(2) 2_655 ?
Co1 N7A 2.176(4) 7 ?
Co1 N7A 2.176(4) 8_556 ?
Co1 N3 2.182(2) 2_655 ?
Co1 N3 2.182(2) . ?
N1 N2 1.371(2) . ?
N1 C5 1.375(3) . ?
N1 C1 1.448(3) . ?
N2 C3 1.327(3) . ?
N3 C9 1.327(3) . ?
N3 C10 1.340(3) . ?
N4 C20 1.343(3) . ?
N4 C21 1.349(3) . ?
N5 C15 1.354(3) . ?
N5 N6 1.360(2) . ?
N5 C13 1.462(2) . ?
N6 C17 1.330(3) . ?
C1 N1 1.448(3) 2_654 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.505(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.434(3) . ?
C4 C5 1.368(3) . ?
C4 C7 1.460(3) . ?
C5 C6 1.474(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C11 1.382(3) . ?
C7 C8 1.410(3) . ?
C8 C9 1.370(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.393(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C17 1.489(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N5 1.462(2) 2_656 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.504(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.380(3) . ?
C16 C17 1.434(3) . ?
C16 C18 1.465(3) . ?
C18 C19 1.391(3) . ?
C18 C22 1.411(3) . ?
C19 C20 1.371(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.383(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
O1 C25 1.447(6) . ?
O1 H1 0.8200 . ?
O2 C24 1.284(4) . ?
O2 H2 0.8200 . ?
C24 C25 1.381(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
N7 N7A 0.238(8) 7 ?
N7 C23A 1.111(4) 7 ?
N7 C23 1.145(4) . ?
C23 C23A 0.597(8) 7 ?
C23 N7A 1.060(5) 7 ?
C23 N8 1.297(5) . ?
C23 N8 1.649(6) 7 ?
N8 C23A 1.298(5) . ?
N8 C23A 1.628(7) 7 ?
N8 C23 1.649(6) 7 ?
N8 N8 1.701(11) 7 ?
N7A N7 0.238(8) 7 ?
N7A C23 1.060(5) 7 ?
N7A C23A 1.146(4) . ?
N7A Co1 2.176(4) 7 ?
C23A C23 0.597(8) 7 ?
C23A N7 1.111(4) 7 ?
C23A N8 1.628(7) 7 ?
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 N1 N2 C3 -1.6(3) . . . . ?
C1 N1 N2 C3 -177.6(2) . . . . ?
N7 Co1 N3 C9 145.8(2) . . . . ?
N7 Co1 N3 C9 -33.0(2) 2_655 . . . ?
N4 Co1 N3 C9 -125.69(19) 2_655 . . . ?
N7A Co1 N3 C9 142.4(2) 7 . . . ?
N7A Co1 N3 C9 -38.2(2) 8_556 . . . ?
N3 Co1 N3 C9 53.76(17) 2_655 . . . ?
N7 Co1 N3 C10 -36.1(2) . . . . ?
N7 Co1 N3 C10 145.1(2) 2_655 . . . ?
N4 Co1 N3 C10 52.39(19) 2_655 . . . ?
N7A Co1 N3 C10 -39.5(2) 7 . . . ?
N7A Co1 N3 C10 139.9(2) 8_556 . . . ?
N3 Co1 N3 C10 -128.2(2) 2_655 . . . ?
N7 Co1 N4 C20 137.93(19) . . . . ?
N7 Co1 N4 C20 -43.27(19) 2_655 . . . ?
N4 Co1 N4 C20 49.44(14) 2_655 . . . ?
N7A Co1 N4 C20 141.32(19) 7 . . . ?
N7A Co1 N4 C20 -38.03(19) 8_556 . . . ?
N3 Co1 N4 C20 -130.01(15) 2_655 . . . ?
N7 Co1 N4 C21 -41.29(19) . . . . ?
N7 Co1 N4 C21 137.51(19) 2_655 . . . ?
N4 Co1 N4 C21 -129.78(16) 2_655 . . . ?
N7A Co1 N4 C21 -37.90(19) 7 . . . ?
N7A Co1 N4 C21 142.75(19) 8_556 . . . ?
N3 Co1 N4 C21 50.77(15) 2_655 . . . ?
C13 N5 N6 C17 177.76(19) . . . . ?
N2 N1 C1 N1 108.3(2) . . . 2_654 ?
C5 N1 C1 N1 -66.9(2) . . . 2_654 ?
N1 N2 C3 C4 2.6(3) . . . . ?
N1 N2 C3 C2 178.7(2) . . . . ?
N2 C3 C4 C5 -2.6(3) . . . . ?
C2 C3 C4 C5 -178.2(3) . . . . ?
N2 C3 C4 C7 175.5(2) . . . . ?
C3 C4 C5 N1 1.5(3) . . . . ?
C7 C4 C5 N1 -176.6(2) . . . . ?
C3 C4 C5 C6 -176.0(3) . . . . ?
C7 C4 C5 C6 5.8(5) . . . . ?
C1 N1 C5 C4 175.4(2) . . . . ?
N2 N1 C5 C6 177.9(2) . . . . ?
C1 N1 C5 C6 -6.7(4) . . . . ?
C5 C4 C7 C11 39.3(4) . . . . ?
C3 C4 C7 C11 -138.5(3) . . . . ?
C5 C4 C7 C8 -142.5(3) . . . . ?
C3 C4 C7 C8 39.7(4) . . . . ?
C11 C7 C8 C9 0.7(4) . . . . ?
C4 C7 C8 C9 -177.6(2) . . . . ?
C10 N3 C9 C8 2.7(4) . . . . ?
Co1 N3 C9 C8 -179.1(2) . . . . ?
C7 C8 C9 N3 -2.4(4) . . . . ?
C9 N3 C10 C11 -1.3(4) . . . . ?
Co1 N3 C10 C11 -179.5(2) . . . . ?
C8 C7 C11 C10 0.5(4) . . . . ?
C4 C7 C11 C10 178.9(2) . . . . ?
N3 C10 C11 C7 -0.2(4) . . . . ?
C15 N5 C13 N5 65.64(19) . . . 2_656 ?
N6 N5 C13 N5 -113.48(19) . . . 2_656 ?
N6 N5 C15 C16 1.3(2) . . . . ?
C13 N5 C15 C16 -177.8(2) . . . . ?
N6 N5 C15 C14 -179.2(2) . . . . ?
C13 N5 C15 C14 1.7(4) . . . . ?
N5 C15 C16 C17 -0.6(2) . . . . ?
N5 C15 C16 C18 176.5(2) . . . . ?
C14 C15 C16 C18 -2.9(4) . . . . ?
N5 N6 C17 C16 1.1(2) . . . . ?
N5 N6 C17 C12 177.7(2) . . . . ?
C15 C16 C17 N6 -0.3(3) . . . . ?
C18 C16 C17 N6 -177.5(2) . . . . ?
C15 C16 C17 C12 -176.5(3) . . . . ?
C18 C16 C17 C12 6.3(4) . . . . ?
C15 C16 C18 C19 40.8(3) . . . . ?
C17 C16 C18 C19 -142.6(2) . . . . ?
C15 C16 C18 C22 -138.2(2) . . . . ?
C17 C16 C18 C22 38.4(3) . . . . ?
C16 C18 C19 C20 -179.07(19) . . . . ?
C21 N4 C20 C19 -1.1(3) . . . . ?
Co1 N4 C20 C19 179.65(15) . . . . ?
C18 C19 C20 N4 1.1(3) . . . . ?
Co1 N4 C21 C22 179.22(16) . . . . ?
N4 C21 C22 C18 1.1(3) . . . . ?
C19 C18 C22 C21 -1.0(3) . . . . ?
C16 C18 C22 C21 178.04(19) . . . . ?
O2 C24 C25 O1 -22.7(8) . . . . ?
N4 Co1 N7 N7A 32.9(17) . . . 7 ?
N4 Co1 N7 N7A 122.8(17) 2_655 . . 7 ?
N3 Co1 N7 N7A -57.4(17) 2_655 . . 7 ?
N3 Co1 N7 N7A -146.9(17) . . . 7 ?
N4 Co1 N7 C23 46.1(10) . . . . ?
N4 Co1 N7 C23 136.0(10) 2_655 . . . ?
N7A Co1 N7 C23 13.2(13) 7 . . . ?
N3 Co1 N7 C23 -44.2(10) 2_655 . . . ?
N3 Co1 N7 C23 -133.7(10) . . . . ?
Co1 N7 C23 C23A -175.2(10) . . . 7 ?
Co1 N7 C23 N7A -14.8(15) . . . 7 ?
N7A N7 C23 N8 -167.6(18) 7 . . 7 ?
C23A N7 C23 N8 -7.2(7) 7 . . 7 ?
Co1 N7 C23 N8 177.7(8) . . . 7 ?
C23A C23 N8 C23A -15.3(16) 7 . . . ?
N7A C23 N8 C23A -168.4(17) 7 . . . ?
N8 C23 N8 C23A -5.4(6) 7 . . . ?
N8 C23 N8 C23A 9.9(10) 7 . . 7 ?
C23A C23 N8 C23 -9.9(10) 7 . . 7 ?
C23A C23 N8 N8 -9.9(10) 7 . . 7 ?
N7 N7A C23A C23 161.4(19) 7 . . 7 ?
Co1 N7A C23A C23 171.0(9) 7 . . 7 ?
C23 N7A C23A N7 -161.4(19) 7 . . 7 ?
Co1 N7A C23A N7 9.7(13) 7 . . 7 ?
N7 N7A C23A N8 167.6(17) 7 . . 7 ?
C23 N7A C23A N8 6.3(7) 7 . . 7 ?
Co1 N7A C23A N8 177.3(7) 7 . . 7 ?
C23 N8 C23A C23 15.6(16) . . . 7 ?
C23A N8 C23A C23 10.2(11) 7 . . 7 ?
N8 N8 C23A C23 10.2(11) 7 . . 7 ?
C23 N8 C23A N7 162.1(19) . . . 7 ?
C23 N8 C23A N8 5.4(6) . . . 7 ?
C23 N8 C23A N8 -10.2(11) 7 . . 7 ?
