# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc1l8pzj
_database_code_depnum_ccdc_archive 'CCDC 1468128'
_audit_update_record             
;
2016-03-15 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;
_audit_creation_date             2015-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 Co3 N4 O10'
_chemical_formula_sum            'C24 H18 Co3 N4 O10'
_chemical_formula_weight         699.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Co'
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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.2607(2)
_cell_length_b                   12.0677(3)
_cell_length_c                   31.0183(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.604(3)
_cell_angle_gamma                90
_cell_volume                     3435.98(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6061
_cell_measurement_temperature    285.9(6)
_cell_measurement_theta_max      27.0760
_cell_measurement_theta_min      3.2110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91110
_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   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            29718
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.785
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      285.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2542
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00   36.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5425  -37.0000  -60.0000 60

#__ type_ start__ end____ width___ exp.time_
  2 omega   15.00   55.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5425  -99.0000    0.0000 40

#__ type_ start__ end____ width___ exp.time_
  3 omega    8.00   47.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5425  -99.0000   90.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega   62.00   88.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5425 -178.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -24.00   22.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.6988  -99.0000  -30.0000 46

#__ type_ start__ end____ width___ exp.time_
  6 omega  -51.00   33.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5425  -57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega  -20.00   85.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5425    0.0000 -180.0000 105

#__ type_ start__ end____ width___ exp.time_
  8 omega  -44.00    7.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.6988  -77.0000  120.0000 51

#__ type_ start__ end____ width___ exp.time_
  9 omega  -60.00  -16.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.6988  -19.0000  -60.0000 44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0757870000
_diffrn_orient_matrix_UB_12      0.0027186000
_diffrn_orient_matrix_UB_13      0.0013629000
_diffrn_orient_matrix_UB_21      -0.0103557000
_diffrn_orient_matrix_UB_22      -0.0509745000
_diffrn_orient_matrix_UB_23      -0.0113587000
_diffrn_orient_matrix_UB_31      0.0110649000
_diffrn_orient_matrix_UB_32      -0.0291247000
_diffrn_orient_matrix_UB_33      0.0200311000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4625
_reflns_number_total             6048
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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    ?
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6048
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1120P)²+19.7590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2157
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
N42 \\sim C2 \\sim C1 \\sim C61 \\sim C3 \\sim C36 \\sim C37 \\sim C4 \\sim C56
\\sim C5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C2)=Sof(H2A)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=1-FVAR(1)
 Sof(C37)=Sof(H37)=Sof(C56)=Sof(H56)=Sof(C61)=Sof(H61)=Sof(C1)=Sof(H1)=FVAR(1)
4.a Riding coordinates:
 O2(H2), O15(H15)
4.b Aromatic/amide H refined with riding coordinates:
 C67(H67), C62(H62), C64(H64), C68(H68), C65(H65), C69(H69), C63(H63),
 C0AA(H0AA), C1AA(H1AA), C15(H15A), C32(H32), C37(H37), C48(H48), C56(H56),
 C61(H61), C1(H1), C2(H2A), C3(H3), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 1.11330(9) -0.15900(7) 0.42324(3) 0.0156(3) Uani 1 1 d . . . . .
Co2 Co 1.03084(9) 0.10533(7) 0.35954(3) 0.0158(3) Uani 1 1 d . . . . .
Co3 Co 0.96845(9) 0.10114(7) 0.46683(3) 0.0152(3) Uani 1 1 d . . . . .
O6 O 0.8621(4) 0.1642(3) 0.51222(11) 0.0064(8) Uani 1 1 d . . . . .
H2 H 0.9341 0.1466 0.5261 0.010 Uiso 1 1 d R . . . .
O1 O 1.0439(6) -0.7386(4) 0.38706(16) 0.0302(12) Uani 1 1 d . . . . .
O2 O 1.0691(6) -0.7461(4) 0.45957(15) 0.0274(12) Uani 1 1 d . . . . .
O10 O 0.7851(5) 0.1336(5) 0.42413(16) 0.0301(12) Uani 1 1 d . . . . .
O5 O 1.0708(4) 0.0205(3) 0.42036(11) 0.0068(8) Uani 1 1 d . . . . .
H15 H 0.9860 -0.0025 0.4127 0.010 Uiso 1 1 d R . . . .
O3 O 1.1093(5) -0.1770(4) 0.35674(14) 0.0255(11) Uani 1 1 d . . . . .
O7 O 0.8691(5) -0.0592(4) 0.48021(14) 0.0183(10) Uani 1 1 d . . . . .
O8 O 0.8862(5) -0.1659(4) 0.42145(15) 0.0238(11) Uani 1 1 d . . . . .
O9 O 0.8046(5) 0.0992(5) 0.35404(16) 0.0312(13) Uani 1 1 d . . . . .
C24 C 0.6553(7) -0.1326(6) 0.4415(2) 0.0207(15) Uani 1 1 d . . . . .
N3 N 0.2661(6) 0.1101(6) 0.36283(19) 0.0273(14) Uani 1 1 d . . . . .
C28 C 0.5743(8) -0.1165(8) 0.4750(2) 0.038(2) Uani 1 1 d . . . . .
H67 H 0.6207 -0.1003 0.5027 0.046 Uiso 1 1 calc R . . . .
N1 N 1.1154(7) -0.3420(5) 0.42398(19) 0.0273(13) Uani 1 1 d . U . . .
O4 O 1.0115(7) -0.0307(4) 0.32072(16) 0.0378(14) Uani 1 1 d . . . . .
N2 N 0.9969(7) -0.3061(5) 0.20225(18) 0.0246(13) Uani 1 1 d . . . . .
C22 C 0.4888(8) 0.1438(8) 0.4083(2) 0.0352(19) Uani 1 1 d . . . . .
H62 H 0.5353 0.1648 0.4355 0.042 Uiso 1 1 calc R . . . .
C19 C 0.4945(8) 0.0882(7) 0.3355(2) 0.0333(19) Uani 1 1 d . . . . .
H64 H 0.5446 0.0708 0.3123 0.040 Uiso 1 1 calc R . . . .
C13 C 1.1202(8) -0.2834(6) 0.2742(2) 0.0282(17) Uani 1 1 d . . . . .
H68 H 1.1913 -0.3078 0.2962 0.034 Uiso 1 1 calc R . . . .
C25 C 0.5788(8) -0.1594(7) 0.4012(2) 0.0339(19) Uani 1 1 d . . . . .
H65 H 0.6290 -0.1739 0.3777 0.041 Uiso 1 1 calc R . . . .
C14 C 1.1005(9) -0.3360(7) 0.2352(2) 0.0296(17) Uani 1 1 d . . . . .
H69 H 1.1610 -0.3954 0.2309 0.035 Uiso 1 1 calc R . . . .
C21 C 0.3391(9) 0.1388(8) 0.4010(2) 0.038(2) Uani 1 1 d . . . . .
H63 H 0.2868 0.1562 0.4237 0.046 Uiso 1 1 calc R . . . .
N4 N 0.3489(6) -0.1475(5) 0.42862(18) 0.0218(13) Uani 1 1 d . . . . .
C27 C 0.4245(9) -0.1242(9) 0.4677(3) 0.043(2) Uani 1 1 d . . . . .
H0AA H 0.3728 -0.1128 0.4911 0.052 Uiso 1 1 calc R . . . .
C16 C 0.9284(9) -0.1605(7) 0.2472(2) 0.0311(18) Uani 1 1 d . . . . .
H1AA H 0.8689 -0.0998 0.2506 0.037 Uiso 1 1 calc R . . . .
C18 C 0.5698(8) 0.1180(6) 0.3759(2) 0.0260(16) Uani 1 1 d . . . . .
C20 C 0.3453(8) 0.0851(7) 0.3308(2) 0.0344(19) Uani 1 1 d . . . . .
H15A H 0.2960 0.0645 0.3040 0.041 Uiso 1 1 calc R . . . .
C10 C 1.0652(8) -0.6969(6) 0.4242(2) 0.0224(15) Uani 1 1 d . . . . .
C12 C 1.0340(8) -0.1933(6) 0.2811(2) 0.0221(15) Uani 1 1 d . . . . .
C17 C 0.7342(8) 0.1164(6) 0.3853(2) 0.0235(16) Uani 1 1 d . . . . .
C26 C 0.4280(8) -0.1646(7) 0.3959(2) 0.0326(19) Uani 1 1 d . . . . .
H32 H 0.3793 -0.1807 0.3684 0.039 Uiso 1 1 calc R . . . .
C9 C 1.0874(9) -0.5727(6) 0.4249(2) 0.0292(15) Uani 1 1 d . U . . .
C8 C 1.1444(19) -0.5153(12) 0.4623(5) 0.039(3) Uani 0.609(9) 1 d . U P A 2
H37 H 1.1768 -0.5529 0.4879 0.047 Uiso 0.609(9) 1 calc R . P A 2
C23 C 0.8176(7) -0.1195(5) 0.4478(2) 0.0183(14) Uani 1 1 d . . . . .
C15 C 0.9133(9) -0.2186(7) 0.2092(2) 0.0322(18) Uani 1 1 d . . . . .
H48 H 0.8417 -0.1965 0.1870 0.039 Uiso 1 1 calc R . . . .
C11 C 1.0527(8) -0.1280(6) 0.3235(2) 0.0217(15) Uani 1 1 d . . . . .
C5 C 1.1514(19) -0.4003(11) 0.4602(5) 0.037(2) Uani 0.609(9) 1 d . U P A 2
H56 H 1.1832 -0.3618 0.4856 0.045 Uiso 0.609(9) 1 calc R . P A 2
C4 C 1.0433(19) -0.5120(11) 0.3885(5) 0.041(2) Uani 0.609(9) 1 d . U P A 2
H61 H 1.0038 -0.5481 0.3632 0.049 Uiso 0.609(9) 1 calc R . P A 2
C1 C 1.056(2) -0.3994(11) 0.3884(5) 0.042(3) Uani 0.609(9) 1 d . U P A 2
H1 H 1.0225 -0.3607 0.3631 0.050 Uiso 0.609(9) 1 calc R . P A 2
C2 C 1.163(3) -0.4051(16) 0.3944(6) 0.032(3) Uani 0.391(9) 1 d . U P A 1
H2A H 1.2086 -0.3709 0.3730 0.038 Uiso 0.391(9) 1 calc R . P A 1
C3 C 1.150(3) -0.5186(17) 0.3932(6) 0.033(3) Uani 0.391(9) 1 d . U P A 1
H3 H 1.1842 -0.5586 0.3709 0.040 Uiso 0.391(9) 1 calc R . P A 1
C6 C 1.057(3) -0.3953(18) 0.4546(7) 0.038(3) Uani 0.391(9) 1 d . U P A 1
H4 H 1.0175 -0.3536 0.4755 0.045 Uiso 0.391(9) 1 calc R . P A 1
C7 C 1.051(3) -0.5094(18) 0.4575(8) 0.038(3) Uani 0.391(9) 1 d . U P A 1
H5 H 1.0215 -0.5426 0.4819 0.046 Uiso 0.391(9) 1 calc R . P A 1


_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 O6 1.986(4) 3_756 ?
Co1 O5 2.201(4) . ?
Co1 O3 2.070(5) . ?
Co1 O8 2.098(5) . ?
Co1 N1 2.209(6) . ?
Co1 N4 2.171(6) 1_655 ?
Co2 O1 2.065(5) 1_565 ?
Co2 O5 2.135(4) . ?
Co2 O9 2.081(5) . ?
Co2 N3 2.168(6) 1_655 ?
Co2 O4 2.030(5) . ?
Co2 N2 2.180(6) 2_755 ?
Co3 O6 1.975(4) . ?
Co3 H2 1.9834 . ?
Co3 O2 2.091(5) 1_565 ?
Co3 O10 2.048(5) . ?
Co3 O5 2.070(4) . ?
Co3 O7 2.136(4) 3_756 ?
Co3 O7 2.206(5) . ?
O6 Co1 1.986(4) 3_756 ?
O6 H2 0.7744 . ?
O1 Co2 2.065(5) 1_545 ?
O1 C10 1.249(8) . ?
O2 Co3 2.091(5) 1_545 ?
O2 C10 1.243(8) . ?
O10 C17 1.252(9) . ?
O5 H15 0.8373 . ?
O3 C11 1.243(8) . ?
O7 Co3 2.137(4) 3_756 ?
O7 C23 1.282(8) . ?
O8 C23 1.233(8) . ?
O9 C17 1.255(9) . ?
C24 C28 1.375(10) . ?
C24 C25 1.391(10) . ?
C24 C23 1.498(9) . ?
N3 Co2 2.168(6) 1_455 ?
N3 C21 1.330(10) . ?
N3 C20 1.344(10) . ?
C28 H67 0.9300 . ?
C28 C27 1.379(11) . ?
N1 C5 1.329(15) . ?
N1 C1 1.358(15) . ?
N1 C2 1.31(2) . ?
N1 C6 1.32(2) . ?
O4 C11 1.234(9) . ?
N2 Co2 2.180(6) 2_745 ?
N2 C14 1.356(9) . ?
N2 C15 1.343(10) . ?
C22 H62 0.9300 . ?
C22 C21 1.376(11) . ?
C22 C18 1.369(10) . ?
C19 H64 0.9300 . ?
C19 C18 1.397(10) . ?
C19 C20 1.371(11) . ?
C13 H68 0.9300 . ?
C13 C14 1.357(10) . ?
C13 C12 1.381(10) . ?
C25 H65 0.9300 . ?
C25 C26 1.386(10) . ?
C14 H69 0.9300 . ?
C21 H63 0.9300 . ?
N4 Co1 2.171(6) 1_455 ?
N4 C27 1.347(10) . ?
N4 C26 1.344(9) . ?
C27 H0AA 0.9300 . ?
C16 H1AA 0.9300 . ?
C16 C12 1.395(10) . ?
C16 C15 1.364(10) . ?
C18 C17 1.512(10) . ?
C20 H15A 0.9300 . ?
C10 C9 1.513(10) . ?
C12 C11 1.522(9) . ?
C26 H32 0.9300 . ?
C9 C8 1.392(16) . ?
C9 C4 1.362(16) . ?
C9 C3 1.37(2) . ?
C9 C7 1.35(2) . ?
C8 H37 0.9300 . ?
C8 C5 1.392(19) . ?
C15 H48 0.9300 . ?
C5 H56 0.9300 . ?
C4 H61 0.9300 . ?
C4 C1 1.363(19) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C3 1.37(3) . ?
C3 H3 0.9300 . ?
C6 H4 0.9300 . ?
C6 C7 1.38(3) . ?
C7 H5 0.9300 . ?

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
O6 Co1 O5 93.91(15) 3_756 . ?
O6 Co1 O3 170.43(18) 3_756 . ?
O6 Co1 O8 90.37(17) 3_756 . ?
O6 Co1 N1 87.61(19) 3_756 . ?
O6 Co1 N4 86.81(18) 3_756 1_655 ?
O5 Co1 N1 170.3(2) . . ?
O3 Co1 O5 94.76(17) . . ?
O3 Co1 O8 94.82(19) . . ?
O3 Co1 N1 84.5(2) . . ?
O3 Co1 N4 88.2(2) . 1_655 ?
O8 Co1 O5 82.24(17) . . ?
O8 Co1 N1 88.2(2) . . ?
O8 Co1 N4 176.8(2) . 1_655 ?
N4 Co1 O5 96.47(19) 1_655 . ?
N4 Co1 N1 93.2(2) 1_655 . ?
O1 Co2 O5 94.49(17) 1_565 . ?
O1 Co2 O9 94.0(2) 1_565 . ?
O1 Co2 N3 87.3(2) 1_565 1_655 ?
O1 Co2 N2 84.8(2) 1_565 2_755 ?
O5 Co2 N3 85.16(19) . 1_655 ?
O5 Co2 N2 176.77(19) . 2_755 ?
O9 Co2 O5 96.33(18) . . ?
O9 Co2 N3 177.9(2) . 1_655 ?
O9 Co2 N2 86.9(2) . 2_755 ?
N3 Co2 N2 91.7(2) 1_655 2_755 ?
O4 Co2 O1 168.2(2) . 1_565 ?
O4 Co2 O5 97.33(18) . . ?
O4 Co2 O9 85.0(2) . . ?
O4 Co2 N3 93.4(2) . 1_655 ?
O4 Co2 N2 83.4(2) . 2_755 ?
O6 Co3 H2 22.6 . . ?
O6 Co3 O2 90.49(18) . 1_565 ?
O6 Co3 O10 86.45(18) . . ?
O6 Co3 O5 174.46(16) . . ?
O6 Co3 O7 86.79(16) . . ?
O6 Co3 O7 84.84(16) . 3_756 ?
O2 Co3 H2 89.1 1_565 . ?
O2 Co3 O7 90.75(19) 1_565 3_756 ?
O2 Co3 O7 175.31(18) 1_565 . ?
O10 Co3 H2 109.0 . . ?
O10 Co3 O2 96.0(2) . 1_565 ?
O10 Co3 O5 93.24(18) . . ?
O10 Co3 O7 87.6(2) . . ?
O10 Co3 O7 169.02(19) . 3_756 ?
O5 Co3 H2 156.9 . . ?
O5 Co3 O2 95.04(18) . 1_565 ?
O5 Co3 O7 87.67(16) . . ?
O5 Co3 O7 94.78(16) . 3_756 ?
O7 Co3 H2 62.3 3_756 . ?
O7 Co3 H2 86.9 . . ?
O7 Co3 O7 85.20(17) 3_756 . ?
Co1 O6 H2 57.0 3_756 . ?
Co3 O6 Co1 134.8(2) . 3_756 ?
Co3 O6 H2 79.4 . . ?
C10 O1 Co2 137.9(5) . 1_545 ?
C10 O2 Co3 123.7(5) . 1_545 ?
C17 O10 Co3 139.9(5) . . ?
Co1 O5 H15 80.9 . . ?
Co2 O5 Co1 121.13(17) . . ?
Co2 O5 H15 82.0 . . ?
Co3 O5 Co1 122.02(17) . . ?
Co3 O5 Co2 110.36(18) . . ?
Co3 O5 H15 81.6 . . ?
C11 O3 Co1 136.7(5) . . ?
Co3 O7 Co3 94.80(17) 3_756 . ?
C23 O7 Co3 118.1(4) . . ?
C23 O7 Co3 128.3(4) . 3_756 ?
C23 O8 Co1 124.5(4) . . ?
C17 O9 Co2 123.4(5) . . ?
C28 C24 C25 116.7(6) . . ?
C28 C24 C23 121.7(6) . . ?
C25 C24 C23 121.6(6) . . ?
C21 N3 Co2 115.9(5) . 1_455 ?
C21 N3 C20 117.0(6) . . ?
C20 N3 Co2 127.1(5) . 1_455 ?
C24 C28 H67 119.9 . . ?
C24 C28 C27 120.3(7) . . ?
C27 C28 H67 119.9 . . ?
C5 N1 Co1 122.6(7) . . ?
C5 N1 C1 116.5(10) . . ?
C1 N1 Co1 120.0(7) . . ?
C2 N1 Co1 125.2(9) . . ?
C2 N1 C6 115.4(14) . . ?
C6 N1 Co1 119.3(10) . . ?
C11 O4 Co2 136.6(5) . . ?
C14 N2 Co2 121.5(5) . 2_745 ?
C15 N2 Co2 121.5(5) . 2_745 ?
C15 N2 C14 117.0(6) . . ?
C21 C22 H62 119.7 . . ?
C18 C22 H62 119.7 . . ?
C18 C22 C21 120.5(7) . . ?
C18 C19 H64 120.8 . . ?
C20 C19 H64 120.8 . . ?
C20 C19 C18 118.5(7) . . ?
C14 C13 H68 120.2 . . ?
C14 C13 C12 119.6(7) . . ?
C12 C13 H68 120.2 . . ?
C24 C25 H65 119.9 . . ?
C26 C25 C24 120.2(7) . . ?
C26 C25 H65 119.9 . . ?
N2 C14 C13 123.1(7) . . ?
N2 C14 H69 118.4 . . ?
C13 C14 H69 118.4 . . ?
N3 C21 C22 122.7(7) . . ?
N3 C21 H63 118.7 . . ?
C22 C21 H63 118.7 . . ?
C27 N4 Co1 118.6(5) . 1_455 ?
C26 N4 Co1 125.1(5) . 1_455 ?
C26 N4 C27 116.3(6) . . ?
C28 C27 H0AA 118.2 . . ?
N4 C27 C28 123.6(7) . . ?
N4 C27 H0AA 118.2 . . ?
C12 C16 H1AA 120.4 . . ?
C15 C16 H1AA 120.4 . . ?
C15 C16 C12 119.2(7) . . ?
C22 C18 C19 117.5(7) . . ?
C22 C18 C17 119.8(7) . . ?
C19 C18 C17 122.7(7) . . ?
N3 C20 C19 123.9(7) . . ?
N3 C20 H15A 118.0 . . ?
C19 C20 H15A 118.0 . . ?
O1 C10 C9 114.6(6) . . ?
O2 C10 O1 127.2(7) . . ?
O2 C10 C9 118.2(6) . . ?
C13 C12 C16 118.0(6) . . ?
C13 C12 C11 122.6(6) . . ?
C16 C12 C11 119.4(6) . . ?
O10 C17 O9 127.1(7) . . ?
O10 C17 C18 115.2(6) . . ?
O9 C17 C18 117.8(6) . . ?
C25 C26 H32 118.5 . . ?
N4 C26 C25 123.0(6) . . ?
N4 C26 H32 118.5 . . ?
C8 C9 C10 122.7(8) . . ?
C4 C9 C10 119.8(8) . . ?
C4 C9 C8 117.5(10) . . ?
C3 C9 C10 122.1(10) . . ?
C7 C9 C10 121.7(11) . . ?
C7 C9 C3 116.2(14) . . ?
C9 C8 H37 120.9 . . ?
C5 C8 C9 118.2(12) . . ?
C5 C8 H37 120.9 . . ?
O7 C23 C24 115.1(6) . . ?
O8 C23 O7 127.4(6) . . ?
O8 C23 C24 117.5(6) . . ?
N2 C15 C16 123.2(7) . . ?
N2 C15 H48 118.4 . . ?
C16 C15 H48 118.4 . . ?
O3 C11 C12 117.2(6) . . ?
O4 C11 O3 127.0(6) . . ?
O4 C11 C12 115.7(6) . . ?
N1 C5 C8 124.0(12) . . ?
N1 C5 H56 118.0 . . ?
C8 C5 H56 118.0 . . ?
C9 C4 H61 119.3 . . ?
C9 C4 C1 121.5(13) . . ?
C1 C4 H61 119.3 . . ?
N1 C1 C4 122.1(13) . . ?
N1 C1 H1 118.9 . . ?
C4 C1 H1 118.9 . . ?
N1 C2 H2A 117.9 . . ?
N1 C2 C3 124.1(17) . . ?
C3 C2 H2A 117.9 . . ?
C9 C3 C2 119.8(17) . . ?
C9 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
N1 C6 H4 118.2 . . ?
N1 C6 C7 124(2) . . ?
C7 C6 H4 118.2 . . ?
C9 C7 C6 120(2) . . ?
C9 C7 H5 119.9 . . ?
C6 C7 H5 119.9 . . ?

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 O3 C11 O4 23.0(12) . . . . ?
Co1 O3 C11 C12 -158.2(5) . . . . ?
Co1 O8 C23 O7 0.5(10) . . . . ?
Co1 O8 C23 C24 179.6(4) . . . . ?
Co1 N1 C5 C8 175.5(12) . . . . ?
Co1 N1 C1 C4 -174.3(13) . . . . ?
Co1 N1 C2 C3 -173.3(17) . . . . ?
Co1 N1 C6 C7 179(2) . . . . ?
Co1 N4 C27 C28 179.1(8) 1_455 . . . ?
Co1 N4 C26 C25 -178.1(6) 1_455 . . . ?
Co2 O1 C10 O2 -9.8(13) 1_545 . . . ?
Co2 O1 C10 C9 170.5(5) 1_545 . . . ?
Co2 O9 C17 O10 -4.1(11) . . . . ?
Co2 O9 C17 C18 175.4(5) . . . . ?
Co2 N3 C21 C22 178.9(7) 1_455 . . . ?
Co2 N3 C20 C19 -178.8(6) 1_455 . . . ?
Co2 O4 C11 O3 10.4(13) . . . . ?
Co2 O4 C11 C12 -168.4(5) . . . . ?
Co2 N2 C14 C13 -179.5(6) 2_745 . . . ?
Co2 N2 C15 C16 -179.4(6) 2_745 . . . ?
Co3 O2 C10 O1 -23.4(11) 1_545 . . . ?
Co3 O2 C10 C9 156.3(5) 1_545 . . . ?
Co3 O10 C17 O9 -25.2(13) . . . . ?
Co3 O10 C17 C18 155.2(6) . . . . ?
Co3 O7 C23 O8 66.8(8) . . . . ?
Co3 O7 C23 O8 -56.2(9) 3_756 . . . ?
Co3 O7 C23 C24 -112.4(5) . . . . ?
Co3 O7 C23 C24 124.7(5) 3_756 . . . ?
O1 C10 C9 C8 -165.1(11) . . . . ?
O1 C10 C9 C4 18.7(13) . . . . ?
O1 C10 C9 C3 -30.9(16) . . . . ?
O1 C10 C9 C7 151.3(15) . . . . ?
O2 C10 C9 C8 15.1(14) . . . . ?
O2 C10 C9 C4 -161.1(11) . . . . ?
O2 C10 C9 C3 149.3(14) . . . . ?
O2 C10 C9 C7 -28.5(18) . . . . ?
C24 C28 C27 N4 0.1(15) . . . . ?
C24 C25 C26 N4 -1.8(14) . . . . ?
C28 C24 C25 C26 2.5(12) . . . . ?
C28 C24 C23 O7 -22.1(10) . . . . ?
C28 C24 C23 O8 158.7(8) . . . . ?
N1 C2 C3 C9 -2(4) . . . . ?
N1 C6 C7 C9 -9(4) . . . . ?
C22 C18 C17 O10 3.9(11) . . . . ?
C22 C18 C17 O9 -175.7(8) . . . . ?
C19 C18 C17 O10 -172.6(7) . . . . ?
C19 C18 C17 O9 7.8(11) . . . . ?
C13 C12 C11 O3 -24.6(10) . . . . ?
C13 C12 C11 O4 154.2(7) . . . . ?
C25 C24 C28 C27 -1.7(13) . . . . ?
C25 C24 C23 O7 156.6(7) . . . . ?
C25 C24 C23 O8 -22.6(10) . . . . ?
C14 N2 C15 C16 -0.2(12) . . . . ?
C14 C13 C12 C16 0.4(11) . . . . ?
C14 C13 C12 C11 -178.1(7) . . . . ?
C21 N3 C20 C19 -0.3(13) . . . . ?
C21 C22 C18 C19 0.7(13) . . . . ?
C21 C22 C18 C17 -175.9(8) . . . . ?
C27 N4 C26 C25 0.2(13) . . . . ?
C16 C12 C11 O3 156.8(7) . . . . ?
C16 C12 C11 O4 -24.3(10) . . . . ?
C18 C22 C21 N3 -0.5(14) . . . . ?
C18 C19 C20 N3 0.6(13) . . . . ?
C20 N3 C21 C22 0.3(13) . . . . ?
C20 C19 C18 C22 -0.8(12) . . . . ?
C20 C19 C18 C17 175.8(7) . . . . ?
C10 C9 C8 C5 -175.7(12) . . . . ?
C10 C9 C4 C1 177.2(13) . . . . ?
C10 C9 C3 C2 177.6(17) . . . . ?
C10 C9 C7 C6 -172.5(18) . . . . ?
C12 C13 C14 N2 -1.5(12) . . . . ?
C12 C16 C15 N2 -0.8(13) . . . . ?
C26 N4 C27 C28 0.7(14) . . . . ?
C9 C8 C5 N1 -4(2) . . . . ?
C9 C4 C1 N1 1(3) . . . . ?
C8 C9 C4 C1 1(2) . . . . ?
C23 C24 C28 C27 177.1(8) . . . . ?
C23 C24 C25 C26 -176.3(7) . . . . ?
C15 N2 C14 C13 1.4(12) . . . . ?
C15 C16 C12 C13 0.6(12) . . . . ?
C15 C16 C12 C11 179.2(7) . . . . ?
C5 N1 C1 C4 -5(2) . . . . ?
C4 C9 C8 C5 1(2) . . . . ?
C1 N1 C5 C8 6(2) . . . . ?
C2 N1 C6 C7 3(3) . . . . ?
C3 C9 C7 C6 10(3) . . . . ?
C6 N1 C2 C3 2(3) . . . . ?
C7 C9 C3 C2 -5(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.073 0.155 1195 158 ' '

