#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:49:37 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229699 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/59/7045958.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_7045958
loop_
_publ_author_name
'Gong, Chunhua'
'Guo, Haiyang'
'Zeng, Xianghua'
'Xu, Hao'
'Zeng, Qingdao'
'Zhang, Junyong'
'Xie, Jingli'
_publ_section_title
;
 Flexible and rigid dicarboxylic acids enable the assembly of achiral and
 chiral 3D Co(ii) metal-organic frameworks.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6917
_journal_page_last               6923
_journal_paper_doi               10.1039/c8dt00600h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '0.25(C120 Co12 N88 O20)'
_chemical_formula_sum            'C30 Co3 N22 O5'
_chemical_formula_weight         925.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-04-14
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2018-02-03 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5688(8)
_cell_length_b                   31.711(3)
_cell_length_c                   18.1864(15)
_cell_measurement_reflns_used    1826
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      71.5400
_cell_measurement_theta_min      4.8830
_cell_volume                     3788.3(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   20.00  104.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827   57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -31.00   53.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -57.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   63.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -77.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega   -4.00   76.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -99.0000   30.0000 80

#__ type_ start__ end____ width___ exp.time_
  5 omega   39.00  110.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  150.0000 71

#__ type_ start__ end____ width___ exp.time_
  6 omega   91.00  176.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   98.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00  110.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -30.0000 71

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   89.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 51

#__ type_ start__ end____ width___ exp.time_
 10 omega   64.00   90.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0780846000
_diffrn_orient_matrix_UB_12      -0.0348480000
_diffrn_orient_matrix_UB_13      0.0520239000
_diffrn_orient_matrix_UB_21      -0.0849719000
_diffrn_orient_matrix_UB_22      -0.0246351000
_diffrn_orient_matrix_UB_23      -0.0662659000
_diffrn_orient_matrix_UB_31      0.2042552000
_diffrn_orient_matrix_UB_32      -0.0233147000
_diffrn_orient_matrix_UB_33      -0.0076911000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5930
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.531
_diffrn_reflns_theta_min         4.863
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.793
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2024
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1080P)²+25.4340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2132
_refine_ls_wR_factor_ref         0.2304
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1504
_reflns_number_total             2024
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00600h2.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
'Adding full bibliography for 7045958--7045959.cif.'
_cod_database_code               7045958
_chemical_oxdiff_formula         'Co C H O N'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_absorpt_special_details   block
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Restrained planarity
 C2, C3, C4, C5, C6, C7
 with sigma of 0.1
2. Others
 Fixed Sof: Co2(0.25) O2(0.5) C14(0.5) C13(0.5) C4(0.5) C3(0.5)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, 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'
'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, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.5000 0.61322(4) 0.35061(7) 0.0252(4) Uani 1 2 d S T P
Co2 Co 0.2775(5) 0.53427(7) 0.2500 0.0222(6) Uani 0.5 2 d S T P
O1 O 0.5000 0.55929(17) 0.4134(3) 0.0366(17) Uani 1 2 d S T P
O1W O 0.5000 0.5826(2) 0.2500 0.0208(17) Uani 1 4 d S T P
C11 C 0.0000 0.4145(4) 0.2500 0.044(4) Uani 1 4 d S T P
N1 N 0.1674(9) 0.60865(15) 0.3507(3) 0.0309(12) Uani 1 1 d . . .
N2 N 0.0977(9) 0.57062(15) 0.3283(3) 0.0318(12) Uani 1 1 d . . .
N3 N 0.5000 0.6482(2) 0.4514(4) 0.0329(18) Uani 1 2 d S T P
N5 N 0.0000 0.8333(3) 0.4302(5) 0.088(5) Uani 1 2 d S T P
N4 N 0.0000 0.7990(2) 0.4738(4) 0.044(2) Uani 1 2 d S T P
C7 C 0.0000 0.6829(3) 0.4661(5) 0.051(3) Uani 1 2 d S T P
C15 C 0.0000 0.2820(4) 0.2500 0.033(3) Uani 1 4 d S T P
N8 N 0.098(2) 0.4795(3) 0.2500 0.080(4) Uani 1 2 d S T P
N6 N 0.5000 0.6720(2) 0.2836(5) 0.050(3) Uani 1 2 d S T P
C16 C 0.5000 0.4899(3) 0.4620(6) 0.071(5) Uani 1 2 d S T P
N9 N 0.164(3) 0.4385(4) 0.2500 0.138(8) Uani 1 2 d S T P
C2 C 0.0000 0.6750(3) 0.3924(5) 0.0287(19) Uani 1 2 d S T P
C5 C 0.0000 0.7571(3) 0.4457(6) 0.044(3) Uani 1 2 d S T P
C6 C 0.0000 0.7241(3) 0.4929(6) 0.042(3) Uani 1 2 d S T P
C10 C 0.5000 0.7354(4) 0.2500 0.032(3) Uani 1 4 d S T P
C17 C 0.5000 0.5212(3) 0.4008(5) 0.052(3) Uani 1 2 d S T P
C9 C 0.5000 0.6893(3) 0.4570(6) 0.038(2) Uani 1 2 d S T P
C12 C 0.0000 0.3697(5) 0.2500 0.051(4) Uani 1 4 d S T P
C8 C 0.0000 0.8647(3) 0.4773(6) 0.067(5) Uani 1 2 d S T P
C1 C 0.0000 0.6309(3) 0.3651(5) 0.0272(19) Uani 1 2 d S T P
O2 O 0.4314(16) 0.5050(2) 0.3362(4) 0.042(4) Uani 0.5 1 d . . .
C14 C 0.137(3) 0.3040(4) 0.2046(8) 0.047(4) Uani 0.5 1 d . . .
C13 C 0.140(3) 0.3479(4) 0.2061(10) 0.054(5) Uani 0.5 1 d . . .
C4 C 0.084(2) 0.7487(3) 0.3725(7) 0.033(3) Uani 0.5 1 d . . .
N7 N 0.5000 0.7115(3) 0.3060(6) 0.115(7) Uani 1 2 d S T P
C3 C 0.0682(17) 0.7078(4) 0.3466(7) 0.033(3) Uani 0.5 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Co1 O1W 95.8(2) . .
O1 Co1 N1 86.83(14) . 11_655
O1 Co1 N1 86.83(14) . .
O1 Co1 N3 87.4(3) . .
O1 Co1 N6 179.4(3) . .
O1W Co1 N1 88.25(14) . 11_655
O1W Co1 N1 88.25(14) . .
O1W Co1 N3 176.7(3) . .
O1W Co1 N6 84.8(3) . .
N1 Co1 N1 172.4(3) . 11_655
N1 Co1 N6 93.20(14) . .
N1 Co1 N6 93.19(14) 11_655 .
N3 Co1 N1 91.94(14) . .
N3 Co1 N1 91.94(14) . 11_655
N3 Co1 N6 92.0(3) . .
O1W Co2 Co2 46.38(15) . 11_655
O1W Co2 N2 89.49(19) . .
O1W Co2 N2 89.49(19) . 10_556
N2 Co2 Co2 122.80(17) . 11_655
N2 Co2 Co2 122.81(17) 10_556 11_655
N2 Co2 N2 81.6(3) 10_556 .
N8 Co2 Co2 124.1(3) . 11_655
N8 Co2 O1W 170.5(4) . .
N8 Co2 N2 97.7(3) . .
N8 Co2 N2 97.7(3) . 10_556
O2 Co2 Co2 61.0(3) . 11_655
O2 Co2 Co2 61.0(3) 10_556 11_655
O2 Co2 O1W 89.3(3) . .
O2 Co2 O1W 89.3(3) 10_556 .
O2 Co2 N2 90.4(3) 10_556 10_556
O2 Co2 N2 171.9(3) . 10_556
O2 Co2 N2 171.9(3) 10_556 .
O2 Co2 N2 90.4(3) . .
O2 Co2 N8 84.4(3) . .
O2 Co2 N8 84.4(3) 10_556 .
O2 Co2 O2 97.5(5) . 10_556
C17 O1 Co1 135.5(6) . .
Co1 O1W Co1 124.1(3) 10_556 .
Co1 O1W Co2 109.82(8) . .
Co1 O1W Co2 109.82(8) . 11_655
Co1 O1W Co2 109.82(8) 10_556 11_655
Co1 O1W Co2 109.82(8) 10_556 .
Co2 O1W Co2 87.2(3) 11_655 .
N9 C11 N9 109.7(17) . 11
N9 C11 C12 125.2(8) 11 .
N9 C11 C12 125.2(8) . .
N2 N1 Co1 113.4(4) . .
C1 N1 Co1 142.1(4) . .
C1 N1 N2 104.6(6) . .
N1 N2 Co2 119.0(4) . .
N2 N2 Co2 122.80(17) 11 .
N2 N2 N1 109.8(4) 11 .
C9 N3 Co1 125.6(7) . .
C9 N3 C8 103.1(8) . 13_566
C8 N3 Co1 131.3(6) 13_566 .
C8 N5 N4 103.3(9) . .
N5 N4 C5 122.9(8) . .
C9 N4 N5 109.5(8) 13_566 .
C9 N4 C5 127.6(8) 13_566 .
C2 C7 C6 121.2(9) . .
C14 C15 C10 119.8(8) . 5_445
C14 C15 C10 119.8(8) 4 5_445
C14 C15 C10 119.8(8) 10_556 5_445
C14 C15 C10 119.8(8) 11 5_445
C14 C15 C14 120.5(15) 10_556 11
C14 C15 C14 72.0(14) . 10_556
C14 C15 C14 72.0(14) 11 4
C14 C15 C14 79.4(15) . 11
C14 C15 C14 120.5(15) . 4
C14 C15 C14 79.4(15) 10_556 4
N8 N8 Co2 124.1(3) 11 .
N8 N8 N9 108.5(9) 11 .
N9 N8 Co2 127.4(11) . .
N6 N6 Co1 123.2(2) 10_556 .
N6 N6 N7 108.0(6) 10_556 .
N7 N6 Co1 128.8(7) . .
C17 C16 C16 113.4(10) . 9_666
C11 N9 N8 106.7(15) . .
C7 C2 C1 120.2(8) . .
C7 C2 C3 116.3(9) . 11
C7 C2 C3 116.3(9) . .
C3 C2 C1 120.1(8) . .
C3 C2 C1 120.1(8) 11 .
C3 C2 C3 37.1(9) 11 .
N4 C5 C4 119.6(8) . 11
N4 C5 C4 119.6(8) . .
C6 C5 N4 119.6(9) . .
C6 C5 C4 115.8(8) . .
C6 C5 C4 115.8(8) . 11
C4 C5 C4 44.3(10) 11 .
C5 C6 C7 120.2(9) . .
N7 C10 C15 126.6(6) . 5
N7 C10 C15 126.6(6) 10_556 5
N7 C10 N7 106.8(13) 10_556 .
O1 C17 C16 120.9(9) . .
O1 C17 O2 122.2(8) . .
O1 C17 O2 122.2(8) . 11_655
O2 C17 C16 113.2(8) . .
O2 C17 C16 113.2(8) 11_655 .
O2 C17 O2 38.7(9) . 11_655
N3 C9 N4 111.0(9) . 13_566
C13 C12 C11 119.6(8) 10_556 .
C13 C12 C11 119.5(8) . .
C13 C12 C11 119.6(8) 4 .
C13 C12 C11 119.6(8) 11 .
C13 C12 C13 120.9(16) . 4
C13 C12 C13 120.9(16) 11 10_556
C13 C12 C13 82.1(17) . 11
C13 C12 C13 69.6(16) 11 4
C13 C12 C13 69.6(16) . 10_556
C13 C12 C13 82.1(17) 10_556 4
N5 C8 N3 113.2(9) . 13_566
N1 C1 N1 111.3(7) 11 .
N1 C1 C2 124.4(3) 11 .
N1 C1 C2 124.4(4) . .
C17 O2 Co2 130.0(6) . .
O2 O2 Co2 119.0(3) 11_655 .
O2 O2 C17 70.6(5) 11_655 .
C15 C14 C14 50.3(7) . 11
C15 C14 C14 54.0(7) . 10_556
C14 C14 C14 90.000(3) 10_556 11
C13 C14 C15 119.7(15) . .
C13 C14 C14 88.9(10) . 10_556
C13 C14 C14 90.9(11) . 11
C12 C13 C13 48.9(8) . 11
C12 C13 C13 55.2(8) . 10_556
C14 C13 C12 119.6(15) . .
C14 C13 C13 91.1(10) . 10_556
C14 C13 C13 89.1(11) . 11
C13 C13 C13 90.001(3) 10_556 11
C5 C4 C3 99.6(9) . 11
C4 C4 C5 67.8(5) 11 .
C4 C4 C3 54.0(6) 11 11
C4 C4 C3 85.6(6) 11 .
C3 C4 C5 116.7(10) . .
C3 C4 C3 31.6(8) . 11
C10 N7 N6 108.6(10) . .
C2 C3 C4 102.3(9) . 11
C4 C3 C2 121.2(11) . .
C4 C3 C4 40.4(9) . 11
C3 C3 C2 71.4(5) 11 .
C3 C3 C4 94.4(6) 11 .
C3 C3 C4 54.0(6) 11 11
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.057(6) .
Co1 O1W 2.071(3) .
Co1 N1 2.190(6) 11_655
Co1 N1 2.190(6) .
Co1 N3 2.142(7) .
Co1 N6 2.228(8) .
Co2 Co2 2.923(6) 11_655
Co2 O1W 2.119(6) .
Co2 N2 2.180(6) .
Co2 N2 2.180(6) 10_556
Co2 N8 2.098(11) .
Co2 O2 2.084(9) 10_556
Co2 O2 2.084(9) .
O1 C17 1.231(11) .
O1W Co1 2.071(3) 10_556
O1W Co2 2.119(6) 11_655
C11 N9 1.322(17) 11
C11 N9 1.322(17) .
C11 C12 1.419(18) .
N1 N2 1.352(7) .
N1 C1 1.332(7) .
N2 N2 1.283(12) 11
N3 C9 1.306(12) .
N3 C8 1.360(13) 13_566
N5 N4 1.347(12) .
N5 C8 1.313(13) .
N4 C5 1.422(11) .
N4 C9 1.313(12) 13_566
C7 C2 1.365(13) .
C7 C6 1.392(13) .
C15 C10 1.477(16) 5_445
C15 C14 1.405(16) 10_556
C15 C14 1.405(16) .
C15 C14 1.405(16) 11
C15 C14 1.405(16) 4
N8 N8 1.29(3) 11
N8 N9 1.371(16) .
N6 N6 1.223(18) 10_556
N6 N7 1.316(11) .
C16 C16 1.53(2) 9_666
C16 C17 1.491(13) .
C2 C1 1.484(11) .
C2 C3 1.408(14) .
C2 C3 1.408(14) 11
C5 C6 1.354(14) .
C5 C4 1.467(16) 11
C5 C4 1.467(16) .
C10 C15 1.477(16) 5
C10 N7 1.270(12) 10_556
C10 N7 1.270(12) .
C17 O2 1.359(12) 11_655
C17 O2 1.359(12) .
C9 N4 1.314(12) 13_566
C12 C13 1.401(17) 11
C12 C13 1.401(17) 10_556
C12 C13 1.400(17) .
C12 C13 1.401(17) 4
C8 N3 1.360(13) 13_566
C1 N1 1.332(7) 11
O2 O2 0.90(2) 11_655
C14 C14 1.65(3) 10_556
C14 C14 1.79(4) 11
C14 C13 1.395(18) .
C13 C13 1.60(4) 10_556
C13 C13 1.84(4) 11
C4 C4 1.11(3) 11
C4 C3 1.705(18) 11
C4 C3 1.383(16) .
C3 C4 1.705(18) 11
C3 C3 0.90(2) 11
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_4
Co1 O1 C17 C16 180.000(3) . .
Co1 O1 C17 O2 -23.1(6) . .
Co1 O1 C17 O2 23.1(6) . 11_655
Co1 N1 N2 Co2 -29.6(5) . .
Co1 N1 N2 N2 -178.65(18) . 11
Co1 N1 C1 N1 177.8(2) . 11
Co1 N1 C1 C2 -1.1(14) . .
Co1 N3 C9 N4 180.000(3) . 13_566
Co1 N6 N7 C10 180.000(3) . .
Co2 N8 N9 C11 180.0 . .
O1 C17 O2 Co2 -9.3(11) . .
O1 C17 O2 O2 102.8(5) . 11_655
C11 C12 C13 C14 -178.3(13) . .
C11 C12 C13 C13 113.2(9) . 10_556
C11 C12 C13 C13 -119.6(10) . 11
N2 N1 C1 N1 -1.8(9) . 11
N2 N1 C1 C2 179.4(7) . .
N5 N4 C5 C6 180.000(4) . .
N5 N4 C5 C4 -25.7(6) . 11
N5 N4 C5 C4 25.7(6) . .
N4 N5 C8 N3 0.000(5) . 13_566
N4 C5 C6 C7 180.000(5) . .
N4 C5 C4 C4 -103.4(6) . 11
N4 C5 C4 C3 -148.0(6) . 11
N4 C5 C4 C3 -176.1(7) . .
C7 C2 C1 N1 -90.7(8) . .
C7 C2 C1 N1 90.7(8) . 11
C7 C2 C3 C4 -54.6(9) . 11
C7 C2 C3 C4 -15.9(10) . .
C7 C2 C3 C3 -99.6(4) . 11
C15 C10 N7 N6 180.000(3) 5 .
C15 C14 C13 C12 -3(3) . .
C15 C14 C13 C13 46.5(13) . 10_556
C15 C14 C13 C13 -43.5(13) . 11
N8 N8 N9 C11 0.0 11 .
N6 N6 N7 C10 0.000(4) 10_556 .
C16 C16 C17 O1 0.000(4) 9_666 .
C16 C16 C17 O2 158.9(5) 9_666 11_655
C16 C16 C17 O2 -158.9(5) 9_666 .
C16 C17 O2 Co2 149.2(6) . .
C16 C17 O2 O2 -98.7(4) . 11_655
N9 C11 N9 N8 0.0 11 .
N9 C11 C12 C13 -139.0(9) . 11
N9 C11 C12 C13 41.0(9) . 10_556
N9 C11 C12 C13 41.0(9) 11 11
N9 C11 C12 C13 139.0(9) 11 .
N9 C11 C12 C13 -41.0(9) . .
N9 C11 C12 C13 -139.0(9) 11 10_556
N9 C11 C12 C13 139.0(9) . 4
N9 C11 C12 C13 -41.0(9) 11 4
C2 C7 C6 C5 0.000(6) . .
C5 C4 C3 C2 -8.4(12) . .
C5 C4 C3 C4 62.5(8) . 11
C5 C4 C3 C3 62.5(8) . 11
C6 C7 C2 C1 180.000(4) . .
C6 C7 C2 C3 20.8(5) . .
C6 C7 C2 C3 -20.8(5) . 11
C6 C5 C4 C4 101.4(5) . 11
C6 C5 C4 C3 56.8(9) . 11
C6 C5 C4 C3 28.7(10) . .
C10 C15 C14 C14 118.3(8) 5_445 11
C10 C15 C14 C14 -114.6(8) 5_445 10_556
C10 C15 C14 C13 -178.3(13) 5_445 .
C9 N4 C5 C6 0.000(6) 13_566 .
C9 N4 C5 C4 154.3(6) 13_566 11
C9 N4 C5 C4 -154.3(6) 13_566 .
C12 C11 N9 N8 180.0 . .
C8 N3 C9 N4 0.000(4) 13_566 13_566
C8 N5 N4 C5 180.000(5) . .
C8 N5 N4 C9 0.000(5) . 13_566
C1 N1 N2 Co2 150.1(5) . .
C1 N1 N2 N2 1.1(6) . 11
C1 C2 C3 C4 -175.1(7) . .
C1 C2 C3 C4 146.2(6) . 11
C1 C2 C3 C3 101.2(5) . 11
O2 C17 O2 Co2 -112.1(7) 11_655 .
C14 C15 C14 C14 65.4(8) 4 10_556
C14 C15 C14 C14 -61.7(8) 4 11
C14 C15 C14 C14 127.1(11) 11 10_556
C14 C15 C14 C14 -127.1(11) 10_556 11
C14 C15 C14 C13 63.3(19) 11 .
C14 C15 C14 C13 1.7(13) 4 .
C14 C15 C14 C13 -63.8(19) 10_556 .
C14 C14 C13 C12 -49.8(15) 10_556 .
C14 C14 C13 C12 40.1(15) 11 .
C14 C14 C13 C13 -89.98(3) 10_556 11
C14 C14 C13 C13 89.98(3) 11 10_556
C14 C14 C13 C13 0.000(7) 10_556 10_556
C14 C14 C13 C13 -0.001(0) 11 11
C13 C12 C13 C14 -59(2) 11 .
C13 C12 C13 C14 68(2) 10_556 .
C13 C12 C13 C14 1.7(13) 4 .
C13 C12 C13 C13 60.4(10) 4 11
C13 C12 C13 C13 -127.2(11) 11 10_556
C13 C12 C13 C13 127.2(11) 10_556 11
C13 C12 C13 C13 -66.8(9) 4 10_556
C4 C5 C6 C7 24.8(6) 11 .
C4 C5 C6 C7 -24.8(6) . .
C4 C5 C4 C3 -72.7(9) 11 .
C4 C5 C4 C3 -44.6(8) 11 11
C4 C4 C3 C2 -70.9(7) 11 .
C4 C4 C3 C3 0.001(2) 11 11
N7 C10 N7 N6 0.000(3) 10_556 .
C3 C2 C1 N1 67.8(10) . .
C3 C2 C1 N1 -67.8(10) 11 11
C3 C2 C1 N1 -110.9(8) . 11
C3 C2 C1 N1 110.9(8) 11 .
C3 C2 C3 C4 44.9(9) 11 11
C3 C2 C3 C4 83.7(9) 11 .
C3 C4 C3 C2 -70.9(7) 11 .
C3 C4 C3 C4 -0.001(3) 11 11
