# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 1538358'
_audit_update_record             
;
2018-02-03 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_audit_creation_date             2016-04-14
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C120 Co12 N88 O20)'
_chemical_formula_sum            'C30 Co3 N22 O5'
_chemical_formula_weight         925.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co C H O N'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
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'

_cell_length_a                   6.5688(8)
_cell_length_b                   31.711(3)
_cell_length_c                   18.1864(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3788.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1826
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      71.5400
_cell_measurement_theta_min      4.8830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   block
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1504
_reflns_number_total             2024
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)
;
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0845
_refine_ls_restrained_S_all      1.080
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 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_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 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_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
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 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 1538359'
_audit_update_record             
;
2018-02-03 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H14 Co2 N7 O5'
_chemical_formula_weight         586.27

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   6.7117(2)
_cell_length_b                   17.0422(5)
_cell_length_c                   20.1108(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2300.34(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2428
_cell_measurement_theta_min      3.7270
_cell_measurement_theta_max      28.9550

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_F_000             1180
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.494
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.900093
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6820
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.134
_diffrn_reflns_theta_max         26.362
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_point_group_measured_fraction_full 0.906
_reflns_number_total             4174
_reflns_number_gt                3861
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.552
_reflns_Friedel_fraction_max     0.744
_reflns_Friedel_fraction_full    0.781

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0732P)²+3.6975P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1299 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4174
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1293
_refine_ls_wR_factor_gt          0.1244
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1937(10) 0.5810(3) 0.6217(3) 0.0188(12) Uani 1 1 d . . . . .
C2 C 0.1770(13) 0.4354(4) 0.6130(3) 0.0313(15) Uani 1 1 d . . . . .
H2 H 0.1493 0.4411 0.5679 0.038 Uiso 1 1 calc R U . . .
C3 C 0.1915(13) 0.3603(4) 0.6405(3) 0.0302(15) Uani 1 1 d . . . . .
H3 H 0.1721 0.3160 0.6143 0.036 Uiso 1 1 calc R U . . .
C4 C 0.2353(10) 0.3532(4) 0.7072(4) 0.0260(15) Uani 1 1 d . . . . .
C5 C 0.2643(18) 0.4182(4) 0.7458(4) 0.056(3) Uani 1 1 d . . . . .
H5 H 0.2952 0.4124 0.7906 0.068 Uiso 1 1 calc R U . . .
C6 C 0.2478(16) 0.4930(4) 0.7186(4) 0.046(3) Uani 1 1 d . . . . .
H6 H 0.2667 0.5369 0.7452 0.055 Uiso 1 1 calc R U . . .
C7 C 0.2038(10) 0.5019(3) 0.6525(3) 0.0214(13) Uani 1 1 d . . . . .
C8 C -0.2404(16) 0.6540(4) 0.7537(4) 0.050(3) Uani 1 1 d . . . . .
H8 H -0.2241 0.6010 0.7633 0.059 Uiso 1 1 calc R U . . .
C9 C -0.3053(15) 0.7561(4) 0.7020(3) 0.0395(19) Uani 1 1 d . . . . .
H9 H -0.3444 0.7915 0.6693 0.047 Uiso 1 1 calc R U . . .
C10 C -0.3190(11) 0.4681(3) 0.6060(4) 0.0282(14) Uani 1 1 d . . . . .
C11 C 0.1746(11) 0.1203(3) 0.3954(4) 0.0295(14) Uani 1 1 d . . . . .
C12 C 0.2225(12) 0.1635(4) 0.3407(4) 0.0337(17) Uani 1 1 d . . . . .
H12 H 0.2549 0.1380 0.3012 0.040 Uiso 1 1 calc R U . . .
C13 C 0.2236(12) 0.2460(4) 0.3429(4) 0.0360(18) Uani 1 1 d . . . . .
H13 H 0.2623 0.2748 0.3057 0.043 Uiso 1 1 calc R U . . .
C14 C 0.1664(12) 0.2843(4) 0.4011(4) 0.0348(17) Uani 1 1 d . . . . .
C15 C 0.1087(14) 0.2405(4) 0.4547(4) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.0658 0.2658 0.4931 0.050 Uiso 1 1 calc R U . . .
C16 C 0.1129(13) 0.1580(4) 0.4531(4) 0.0372(19) Uani 1 1 d . . . . .
H16 H 0.0747 0.1290 0.4901 0.045 Uiso 1 1 calc R U . . .
C17 C 0.1717(13) 0.3718(4) 0.4055(4) 0.0321(16) Uani 1 1 d . . . . .
C18 C 0.3456(11) 0.4126(4) 0.3929(4) 0.0314(16) Uani 1 1 d . . . . .
H18 H 0.4574 0.3856 0.3780 0.038 Uiso 1 1 calc R U . . .
C19 C 0.3561(11) 0.4942(4) 0.4023(4) 0.0309(17) Uani 1 1 d . . . . .
H19 H 0.4748 0.5210 0.3948 0.037 Uiso 1 1 calc R U . . .
C20 C 0.1881(12) 0.5343(3) 0.4228(3) 0.0228(13) Uani 1 1 d . . . . .
C21 C 0.0112(11) 0.4930(4) 0.4332(4) 0.0328(17) Uani 1 1 d . . . . .
H21 H -0.1035 0.5201 0.4454 0.039 Uiso 1 1 calc R U . . .
C22 C 0.0045(13) 0.4126(4) 0.4257(5) 0.039(2) Uani 1 1 d . . . . .
H22 H -0.1133 0.3858 0.4344 0.047 Uiso 1 1 calc R U . . .
C23 C 0.1909(11) 0.6216(3) 0.4349(3) 0.0199(12) Uani 1 1 d . . . . .
Co1 Co -0.31235(14) 0.61213(4) 0.60740(4) 0.0173(2) Uani 1 1 d . . . . .
Co2 Co -0.06127(13) 0.74905(5) 0.49940(5) 0.0166(2) Uani 1 1 d . . . . .
N1 N 0.0272(7) 0.6179(3) 0.6029(3) 0.0193(11) Uani 1 1 d . . . . .
N2 N 0.0906(8) 0.6856(3) 0.5759(3) 0.0184(12) Uani 1 1 d . . . . .
N3 N -0.6420(7) 0.6232(3) 0.6068(3) 0.0192(11) Uani 1 1 d . . . . .
N4 N -0.2147(8) 0.8115(3) 0.4225(3) 0.0185(11) Uani 1 1 d . . . . .
N5 N -0.2942(10) 0.6801(3) 0.6936(3) 0.0271(13) Uani 1 1 d . . . . .
N6 N -0.2529(9) 0.7762(3) 0.7640(3) 0.0259(13) Uani 1 1 d . . . . .
N7 N -0.2120(17) 0.7105(4) 0.7987(3) 0.060(3) Uani 1 1 d . . . . .
O1 O -0.3413(9) 0.5062(3) 0.5528(3) 0.0355(13) Uani 1 1 d . . . . .
O1W O -0.3112(7) 0.6830(2) 0.5234(2) 0.0166(8) Uani 1 1 d . . . . .
O2 O -0.2915(9) 0.5036(2) 0.6599(2) 0.0301(11) Uani 1 1 d . . . . .
O3 O 0.0261(7) 0.6569(3) 0.4377(3) 0.0274(11) Uani 1 1 d . . . . .
O4 O -0.1414(7) 0.8449(3) 0.5606(3) 0.0262(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N1 1.337(8) . ?
C1 N3 1.350(8) 1_655 ?
C1 C7 1.487(8) . ?
C2 C7 1.396(9) . ?
C2 C3 1.397(8) . ?
C3 C4 1.379(10) . ?
C4 C5 1.367(10) . ?
C4 N6 1.440(8) 4_546 ?
C5 C6 1.391(10) . ?
C6 C7 1.369(9) . ?
C8 N7 1.335(10) . ?
C8 N5 1.337(10) . ?
C9 N5 1.309(8) . ?
C9 N6 1.339(9) . ?
C10 O2 1.254(9) . ?
C10 O1 1.261(9) . ?
C10 C11 1.508(8) 3_456 ?
C10 Co1 2.455(6) . ?
C11 C12 1.363(10) . ?
C11 C16 1.388(11) . ?
C11 C10 1.508(8) 3_556 ?
C12 C13 1.407(9) . ?
C13 C14 1.394(11) . ?
C14 C15 1.367(11) . ?
C14 C17 1.493(8) . ?
C15 C16 1.407(10) . ?
C17 C18 1.382(11) . ?
C17 C22 1.382(11) . ?
C18 C19 1.406(9) . ?
C19 C20 1.381(10) . ?
C20 C21 1.396(10) . ?
C20 C23 1.507(8) . ?
C21 C22 1.379(10) . ?
C23 O3 1.261(8) . ?
C23 O4 1.266(8) 3_566 ?
Co1 O1W 2.076(4) . ?
Co1 N5 2.089(5) . ?
Co1 O1 2.123(5) . ?
Co1 O2 2.134(4) . ?
Co1 N3 2.221(5) . ?
Co1 N1 2.283(5) . ?
Co2 O1W 2.077(5) . ?
Co2 O3 2.086(5) . ?
Co2 O1W 2.090(5) 3_566 ?
Co2 O4 2.115(5) . ?
Co2 N2 2.139(6) . ?
Co2 N4 2.140(6) . ?
N1 N2 1.343(7) . ?
N2 N4 1.308(7) 3_566 ?
N3 C1 1.350(8) 1_455 ?
N3 N4 1.351(7) 3_466 ?
N4 N2 1.308(7) 3_466 ?
N4 N3 1.351(7) 3_566 ?
N6 N7 1.348(9) . ?
N6 C4 1.440(8) 4_556 ?
O1W Co2 2.090(5) 3_466 ?
O4 C23 1.266(8) 3_466 ?

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
N1 C1 N3 111.7(5) . 1_655 ?
N1 C1 C7 125.7(6) . . ?
N3 C1 C7 122.6(6) 1_655 . ?
C7 C2 C3 120.5(6) . . ?
C4 C3 C2 118.7(6) . . ?
C5 C4 C3 120.8(6) . . ?
C5 C4 N6 119.9(6) . 4_546 ?
C3 C4 N6 119.3(6) . 4_546 ?
C4 C5 C6 120.5(7) . . ?
C7 C6 C5 120.0(7) . . ?
C6 C7 C2 119.4(6) . . ?
C6 C7 C1 121.0(6) . . ?
C2 C7 C1 119.5(5) . . ?
N7 C8 N5 114.3(7) . . ?
N5 C9 N6 111.0(6) . . ?
O2 C10 O1 120.2(5) . . ?
O2 C10 C11 120.2(6) . 3_456 ?
O1 C10 C11 119.6(6) . 3_456 ?
O2 C10 Co1 60.3(3) . . ?
O1 C10 Co1 59.8(3) . . ?
C11 C10 Co1 179.2(6) 3_456 . ?
C12 C11 C16 119.7(6) . . ?
C12 C11 C10 121.1(7) . 3_556 ?
C16 C11 C10 119.1(6) . 3_556 ?
C11 C12 C13 121.0(7) . . ?
C14 C13 C12 119.5(7) . . ?
C15 C14 C13 118.9(6) . . ?
C15 C14 C17 120.3(7) . . ?
C13 C14 C17 120.7(7) . . ?
C14 C15 C16 121.5(8) . . ?
C11 C16 C15 119.1(7) . . ?
C18 C17 C22 119.1(6) . . ?
C18 C17 C14 120.8(7) . . ?
C22 C17 C14 120.1(7) . . ?
C17 C18 C19 121.1(6) . . ?
C20 C19 C18 119.2(6) . . ?
C19 C20 C21 119.4(6) . . ?
C19 C20 C23 121.7(7) . . ?
C21 C20 C23 118.9(7) . . ?
C22 C21 C20 120.8(7) . . ?
C21 C22 C17 120.4(7) . . ?
O3 C23 O4 124.1(5) . 3_566 ?
O3 C23 C20 117.9(6) . . ?
O4 C23 C20 117.9(6) 3_566 . ?
O1W Co1 N5 110.60(18) . . ?
O1W Co1 O1 94.27(18) . . ?
N5 Co1 O1 155.1(2) . . ?
O1W Co1 O2 155.01(17) . . ?
N5 Co1 O2 93.8(2) . . ?
O1 Co1 O2 61.63(19) . . ?
O1W Co1 N3 87.1(2) . . ?
N5 Co1 N3 90.9(2) . . ?
O1 Co1 N3 88.8(2) . . ?
O2 Co1 N3 98.2(2) . . ?
O1W Co1 N1 86.5(2) . . ?
N5 Co1 N1 87.2(2) . . ?
O1 Co1 N1 96.2(2) . . ?
O2 Co1 N1 89.5(2) . . ?
N3 Co1 N1 172.18(17) . . ?
O1W Co1 C10 125.0(2) . . ?
N5 Co1 C10 124.4(2) . . ?
O1 Co1 C10 30.9(2) . . ?
O2 Co1 C10 30.7(2) . . ?
N3 Co1 C10 93.8(2) . . ?
N1 Co1 C10 93.5(2) . . ?
O1W Co2 O3 87.58(18) . . ?
O1W Co2 O1W 178.95(9) . 3_566 ?
O3 Co2 O1W 93.45(18) . 3_566 ?
O1W Co2 O4 94.44(17) . . ?
O3 Co2 O4 178.0(2) . . ?
O1W Co2 O4 84.52(17) 3_566 . ?
O1W Co2 N2 86.76(18) . . ?
O3 Co2 N2 85.0(2) . . ?
O1W Co2 N2 93.18(19) 3_566 . ?
O4 Co2 N2 95.3(2) . . ?
O1W Co2 N4 92.79(19) . . ?
O3 Co2 N4 94.57(19) . . ?
O1W Co2 N4 87.27(18) 3_566 . ?
O4 Co2 N4 85.1(2) . . ?
N2 Co2 N4 179.4(2) . . ?
C1 N1 N2 104.6(5) . . ?
C1 N1 Co1 143.4(4) . . ?
N2 N1 Co1 111.7(4) . . ?
N4 N2 N1 109.9(5) 3_566 . ?
N4 N2 Co2 118.3(5) 3_566 . ?
N1 N2 Co2 125.0(4) . . ?
C1 N3 N4 103.9(5) 1_455 3_466 ?
C1 N3 Co1 140.1(4) 1_455 . ?
N4 N3 Co1 115.6(4) 3_466 . ?
N2 N4 N3 109.9(5) 3_466 3_566 ?
N2 N4 Co2 118.9(5) 3_466 . ?
N3 N4 Co2 123.4(4) 3_566 . ?
C9 N5 C8 103.2(6) . . ?
C9 N5 Co1 130.8(5) . . ?
C8 N5 Co1 125.5(5) . . ?
C9 N6 N7 108.9(5) . . ?
C9 N6 C4 129.0(6) . 4_556 ?
N7 N6 C4 122.1(6) . 4_556 ?
C8 N7 N6 102.6(6) . . ?
C10 O1 Co1 89.2(4) . . ?
Co1 O1W Co2 120.5(2) . . ?
Co1 O1W Co2 119.9(2) . 3_466 ?
Co2 O1W Co2 107.30(15) . 3_466 ?
C10 O2 Co1 88.9(4) . . ?
C23 O3 Co2 129.3(4) . . ?
C23 O4 Co2 128.1(4) 3_466 . ?

_refine_diff_density_max         1.466
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.105

