# 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. 
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data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1815777'
_audit_update_record             
;
2018-03-07 deposited with the CCDC.
2018-03-16 downloaded from the CCDC.
;
_audit_creation_date             2018-02-24
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.02.02 svn.r3481 for OlexSys, GUI svn.r5470)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 Co N10 O6'
_chemical_formula_sum            'C24 H18 Co N10 O6'
_chemical_formula_weight         601.41
_chemical_melting_point          ?
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2563(5)
_cell_length_b                   9.5206(5)
_cell_length_c                   15.9254(11)
_cell_angle_alpha                100.846(3)
_cell_angle_beta                 99.597(3)
_cell_angle_gamma                108.983(2)
_cell_volume                     1263.54(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8049
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12533
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.067
_diffrn_reflns_theta_min         2.687
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4240
_reflns_number_total             5787
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.646
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.011
_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)+(0.0572P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1261
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1)
;
_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 0.12971(3) 0.18479(3) 0.38198(2) 0.04053(14) Uani 1 1 d . . . . .
O1 O -0.0397(2) 0.0158(2) 0.25543(12) 0.0622(5) Uani 1 1 d . . . . .
O2 O 0.0003(2) -0.0539(2) 0.37362(11) 0.0685(5) Uani 1 1 d . . . . .
O3 O -0.1807(2) -0.2129(2) 0.25995(13) 0.0719(5) Uani 1 1 d . . . . .
O4 O 0.2730(3) 0.3348(3) 0.51182(13) 0.0869(6) Uani 1 1 d . . . . .
O5 O 0.3144(2) 0.1332(2) 0.47140(12) 0.0708(5) Uani 1 1 d . . . . .
O6 O 0.4492(2) 0.2879(3) 0.59798(13) 0.0959(8) Uani 1 1 d . . . . .
N1 N -0.0651(2) 0.2255(2) 0.42386(12) 0.0497(5) Uani 1 1 d . . . . .
N2 N -0.0912(2) 0.3494(2) 0.40325(12) 0.0458(5) Uani 1 1 d . . . . .
N3 N 0.1132(2) 0.3761(2) 0.33804(11) 0.0413(4) Uani 1 1 d . . . . .
N4 N 0.2990(2) 0.23300(19) 0.30754(11) 0.0420(4) Uani 1 1 d . . . . .
N5 N 0.4339(2) 0.3816(2) 0.23241(11) 0.0430(4) Uani 1 1 d . . . . .
N6 N 0.3355(2) 0.5872(2) 0.08612(12) 0.0509(5) Uani 1 1 d . . . . .
N7 N 0.1902(2) 0.6841(3) -0.00365(13) 0.0571(5) Uani 1 1 d . . . . .
N8 N 0.0948(3) 0.6732(3) -0.08106(14) 0.0744(7) Uani 1 1 d . . . . .
N9 N -0.0770(2) -0.0873(2) 0.29519(13) 0.0490(5) Uani 1 1 d . . . . .
N10 N 0.3501(2) 0.2546(3) 0.53019(13) 0.0570(5) Uani 1 1 d . . . . .
C1 C 0.2238(4) 0.8200(4) 0.0542(2) 0.0795(9) Uani 1 1 d . . . . .
H1 H 0.2861 0.8530 0.1116 0.095 Uiso 1 1 calc R . . . .
C2 C 0.1505(4) 0.8997(4) 0.0137(3) 0.0883(10) Uani 1 1 d . . . . .
H2 H 0.155(4) 0.991(4) 0.037(2) 0.085(10) Uiso 1 1 d . . . . .
C3 C 0.0727(4) 0.8047(5) -0.0687(2) 0.0828(9) Uani 1 1 d . . . . .
H3 H 0.006(4) 0.827(4) -0.113(2) 0.107(11) Uiso 1 1 d . . . . .
C4 C 0.2407(3) 0.5631(3) 0.00727(15) 0.0527(6) Uani 1 1 d . . . . .
C5 C 0.1954(4) 0.4305(3) -0.05967(17) 0.0640(7) Uani 1 1 d . . . . .
H5 H 0.128(3) 0.420(3) -0.1056(18) 0.065(8) Uiso 1 1 d . . . . .
C6 C 0.2493(4) 0.3192(4) -0.04466(18) 0.0704(8) Uani 1 1 d . . . . .
H6 H 0.225(3) 0.226(3) -0.0845(19) 0.079(9) Uiso 1 1 d . . . . .
C7 C 0.3480(3) 0.3403(3) 0.03604(17) 0.0639(7) Uani 1 1 d . . . . .
H7 H 0.391(3) 0.264(3) 0.0467(16) 0.063(7) Uiso 1 1 d . . . . .
C8 C 0.3862(3) 0.4759(3) 0.09952(15) 0.0490(6) Uani 1 1 d . . . . .
C9 C 0.4919(3) 0.5057(3) 0.19003(16) 0.0517(6) Uani 1 1 d . . . . .
H9A H 0.596(3) 0.502(2) 0.1830(14) 0.046(6) Uiso 1 1 d . . . . .
H9B H 0.500(3) 0.605(3) 0.2277(18) 0.073(8) Uiso 1 1 d . . . . .
C10 C 0.3184(2) 0.3565(2) 0.27717(13) 0.0399(5) Uani 1 1 d . . . . .
C11 C 0.4900(3) 0.2632(3) 0.23320(14) 0.0454(5) Uani 1 1 d . . . . .
C12 C 0.6068(3) 0.2306(4) 0.19765(17) 0.0589(7) Uani 1 1 d . . . . .
H12 H 0.657(3) 0.289(3) 0.1622(17) 0.064(8) Uiso 1 1 d . . . . .
C13 C 0.6332(3) 0.1012(4) 0.21176(19) 0.0648(8) Uani 1 1 d . . . . .
H13 H 0.709(3) 0.080(3) 0.1858(17) 0.068(8) Uiso 1 1 d . . . . .
C14 C 0.5508(3) 0.0100(4) 0.25963(18) 0.0615(8) Uani 1 1 d . . . . .
H14 H 0.571(3) -0.071(3) 0.2679(18) 0.073(8) Uiso 1 1 d . . . . .
C15 C 0.4354(3) 0.0422(3) 0.29480(16) 0.0502(6) Uani 1 1 d . . . . .
H15 H 0.377(3) -0.021(3) 0.3311(14) 0.044(6) Uiso 1 1 d . . . . .
C16 C 0.4060(2) 0.1721(3) 0.28035(13) 0.0422(5) Uani 1 1 d . . . . .
C17 C 0.2141(3) 0.4432(2) 0.29267(13) 0.0411(5) Uani 1 1 d . . . . .
C18 C 0.2082(3) 0.5711(3) 0.26569(16) 0.0515(6) Uani 1 1 d . . . . .
H18 H 0.274(3) 0.612(3) 0.2355(16) 0.054(8) Uiso 1 1 d . . . . .
C19 C 0.0935(3) 0.6270(3) 0.28674(17) 0.0578(7) Uani 1 1 d . . . . .
H19 H 0.098(3) 0.708(3) 0.2720(18) 0.080(9) Uiso 1 1 d . . . . .
C20 C -0.0093(3) 0.5596(3) 0.33139(16) 0.0525(6) Uani 1 1 d . . . . .
H20 H -0.087(3) 0.593(3) 0.3479(16) 0.067(8) Uiso 1 1 d . . . . .
C21 C 0.0043(3) 0.4312(2) 0.35639(14) 0.0448(6) Uani 1 1 d . . . . .
C22 C -0.2163(3) 0.3676(4) 0.43293(17) 0.0593(8) Uani 1 1 d . . . . .
H22 H -0.229(3) 0.450(3) 0.4250(18) 0.070(9) Uiso 1 1 d . . . . .
C23 C -0.2673(3) 0.2577(4) 0.47324(18) 0.0650(8) Uani 1 1 d . . . . .
H23 H -0.341(3) 0.235(3) 0.4992(17) 0.060(8) Uiso 1 1 d . . . . .
C24 C -0.1728(3) 0.1707(3) 0.46601(16) 0.0578(7) Uani 1 1 d . . . . .
H24 H -0.169(3) 0.088(3) 0.4890(16) 0.055(7) Uiso 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
Co1 O1 2.2790(17) . ?
Co1 O2 2.1631(18) . ?
Co1 O4 2.195(2) . ?
Co1 O5 2.2782(19) . ?
Co1 N1 2.1461(19) . ?
Co1 N3 2.1108(17) . ?
Co1 N4 2.1039(18) . ?
O1 N9 1.253(3) . ?
O2 N9 1.256(2) . ?
O3 N9 1.220(2) . ?
O4 N10 1.244(3) . ?
O5 N10 1.250(3) . ?
O6 N10 1.208(2) . ?
N1 N2 1.365(3) . ?
N1 C24 1.316(3) . ?
N2 C21 1.391(3) . ?
N2 C22 1.370(3) . ?
N3 C17 1.346(3) . ?
N3 C21 1.328(3) . ?
N4 C10 1.324(3) . ?
N4 C16 1.389(3) . ?
N5 C9 1.465(3) . ?
N5 C10 1.364(3) . ?
N5 C11 1.388(3) . ?
N6 C4 1.339(3) . ?
N6 C8 1.328(3) . ?
N7 N8 1.356(3) . ?
N7 C1 1.347(4) . ?
N7 C4 1.405(3) . ?
N8 C3 1.318(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.351(4) . ?
C2 H2 0.86(3) . ?
C2 C3 1.369(5) . ?
C3 H3 0.95(4) . ?
C4 C5 1.381(4) . ?
C5 H5 0.84(3) . ?
C5 C6 1.352(4) . ?
C6 H6 0.92(3) . ?
C6 C7 1.386(4) . ?
C7 H7 0.96(3) . ?
C7 C8 1.381(4) . ?
C8 C9 1.520(3) . ?
C9 H9A 1.00(2) . ?
C9 H9B 0.99(3) . ?
C10 C17 1.481(3) . ?
C11 C12 1.394(3) . ?
C11 C16 1.386(3) . ?
C12 H12 0.94(3) . ?
C12 C13 1.381(4) . ?
C13 H13 0.93(3) . ?
C13 C14 1.389(4) . ?
C14 H14 0.88(3) . ?
C14 C15 1.377(4) . ?
C15 H15 1.01(2) . ?
C15 C16 1.400(3) . ?
C17 C18 1.380(3) . ?
C18 H18 0.88(2) . ?
C18 C19 1.393(4) . ?
C19 H19 0.83(3) . ?
C19 C20 1.351(4) . ?
C20 H20 0.93(3) . ?
C20 C21 1.391(3) . ?
C22 H22 0.86(3) . ?
C22 C23 1.328(4) . ?
C23 H23 0.85(3) . ?
C23 C24 1.391(4) . ?
C24 H24 0.94(3) . ?

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
O2 Co1 O1 57.10(6) . . ?
O2 Co1 O4 117.74(8) . . ?
O2 Co1 O5 79.84(7) . . ?
O4 Co1 O1 173.40(8) . . ?
O4 Co1 O5 55.49(7) . . ?
O5 Co1 O1 124.28(7) . . ?
N1 Co1 O1 89.63(7) . . ?
N1 Co1 O2 85.07(8) . . ?
N1 Co1 O4 85.67(7) . . ?
N1 Co1 O5 122.56(7) . . ?
N3 Co1 O1 92.23(6) . . ?
N3 Co1 O2 143.34(6) . . ?
N3 Co1 O4 90.94(7) . . ?
N3 Co1 O5 136.82(7) . . ?
N3 Co1 N1 74.24(7) . . ?
N4 Co1 O1 86.66(7) . . ?
N4 Co1 O2 117.81(7) . . ?
N4 Co1 O4 99.75(8) . . ?
N4 Co1 O5 84.09(7) . . ?
N4 Co1 N1 148.95(7) . . ?
N4 Co1 N3 75.12(7) . . ?
N9 O1 Co1 90.64(12) . . ?
N9 O2 Co1 96.03(14) . . ?
N10 O4 Co1 97.73(14) . . ?
N10 O5 Co1 93.47(14) . . ?
N2 N1 Co1 114.16(15) . . ?
C24 N1 Co1 140.88(18) . . ?
C24 N1 N2 105.0(2) . . ?
N1 N2 C21 118.49(17) . . ?
N1 N2 C22 110.3(2) . . ?
C22 N2 C21 131.2(2) . . ?
C17 N3 Co1 120.14(13) . . ?
C21 N3 Co1 119.68(16) . . ?
C21 N3 C17 120.18(19) . . ?
C10 N4 Co1 116.29(14) . . ?
C10 N4 C16 105.89(18) . . ?
C16 N4 Co1 137.80(15) . . ?
C10 N5 C9 129.0(2) . . ?
C10 N5 C11 106.43(18) . . ?
C11 N5 C9 124.6(2) . . ?
C8 N6 C4 117.3(2) . . ?
N8 N7 C4 120.4(2) . . ?
C1 N7 N8 110.7(2) . . ?
C1 N7 C4 128.9(2) . . ?
C3 N8 N7 104.3(2) . . ?
O1 N9 O2 115.82(19) . . ?
O3 N9 O1 122.31(19) . . ?
O3 N9 O2 121.9(2) . . ?
O4 N10 O5 113.31(19) . . ?
O6 N10 O4 124.3(2) . . ?
O6 N10 O5 122.4(2) . . ?
N7 C1 H1 126.2 . . ?
N7 C1 C2 107.5(3) . . ?
C2 C1 H1 126.2 . . ?
C1 C2 H2 125(2) . . ?
C1 C2 C3 105.0(3) . . ?
C3 C2 H2 130(2) . . ?
N8 C3 C2 112.5(3) . . ?
N8 C3 H3 122(2) . . ?
C2 C3 H3 125(2) . . ?
N6 C4 N7 115.1(2) . . ?
N6 C4 C5 123.4(3) . . ?
C5 C4 N7 121.5(2) . . ?
C4 C5 H5 118.0(19) . . ?
C6 C5 C4 118.3(2) . . ?
C6 C5 H5 123.4(19) . . ?
C5 C6 H6 125.0(18) . . ?
C5 C6 C7 120.0(3) . . ?
C7 C6 H6 115.0(18) . . ?
C6 C7 H7 120.9(15) . . ?
C8 C7 C6 117.9(3) . . ?
C8 C7 H7 121.3(15) . . ?
N6 C8 C7 123.2(2) . . ?
N6 C8 C9 116.1(2) . . ?
C7 C8 C9 120.7(2) . . ?
N5 C9 C8 112.18(18) . . ?
N5 C9 H9A 102.6(13) . . ?
N5 C9 H9B 110.1(16) . . ?
C8 C9 H9A 109.0(12) . . ?
C8 C9 H9B 109.4(16) . . ?
H9A C9 H9B 113(2) . . ?
N4 C10 N5 112.21(18) . . ?
N4 C10 C17 118.4(2) . . ?
N5 C10 C17 129.3(2) . . ?
N5 C11 C12 131.5(2) . . ?
C16 C11 N5 106.42(19) . . ?
C16 C11 C12 122.1(2) . . ?
C11 C12 H12 121.0(16) . . ?
C13 C12 C11 115.9(3) . . ?
C13 C12 H12 122.8(16) . . ?
C12 C13 H13 114.5(17) . . ?
C12 C13 C14 122.5(3) . . ?
C14 C13 H13 123.0(17) . . ?
C13 C14 H14 120.4(19) . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 H14 117.9(19) . . ?
C14 C15 H15 122.5(12) . . ?
C14 C15 C16 116.7(3) . . ?
C16 C15 H15 120.8(12) . . ?
N4 C16 C15 129.7(2) . . ?
C11 C16 N4 109.04(19) . . ?
C11 C16 C15 121.2(2) . . ?
N3 C17 C10 109.77(18) . . ?
N3 C17 C18 121.0(2) . . ?
C18 C17 C10 129.2(2) . . ?
C17 C18 H18 119.2(16) . . ?
C17 C18 C19 117.4(3) . . ?
C19 C18 H18 123.4(16) . . ?
C18 C19 H19 114(2) . . ?
C20 C19 C18 122.1(2) . . ?
C20 C19 H19 124(2) . . ?
C19 C20 H20 125.7(17) . . ?
C19 C20 C21 117.1(2) . . ?
C21 C20 H20 117.2(17) . . ?
N2 C21 C20 124.3(2) . . ?
N3 C21 N2 113.39(19) . . ?
N3 C21 C20 122.3(2) . . ?
N2 C22 H22 111.7(19) . . ?
C23 C22 N2 107.1(3) . . ?
C23 C22 H22 140.7(19) . . ?
C22 C23 H23 132.4(18) . . ?
C22 C23 C24 106.5(3) . . ?
C24 C23 H23 121.0(18) . . ?
N1 C24 C23 111.2(3) . . ?
N1 C24 H24 117.3(15) . . ?
C23 C24 H24 131.4(16) . . ?

_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_sg8a_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1815778'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-03-16 downloaded from the CCDC.
;
_audit_creation_date             2018-03-13
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.02.02 svn.r3481 for OlexSys, GUI svn.r5470)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H44 Co2 N22 O12'
_chemical_formula_sum            'C58 H44 Co2 N22 O12'
_chemical_formula_weight         1359.01
_chemical_melting_point          ?
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7180(12)
_cell_length_b                   14.973(2)
_cell_length_c                   15.659(2)
_cell_angle_alpha                106.656(8)
_cell_angle_beta                 99.420(8)
_cell_angle_gamma                101.815(8)
_cell_volume                     1648.5(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4912
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_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  0.0467
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20597
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.796
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4141
_reflns_number_total             5761
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.445
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5761
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.052
_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)+(0.0942P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1562
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 C2, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, Co1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C26(H26), C29(H29), C24(H24), C20(H20), C1(H1), C19(H19),
 C15(H15), C18(H18), C7(H7), C12(H12), C5(H5), C25(H25), C6(H6), C14(H14),
 C13(H13), C28(H28), C2(H2), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_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 0.47051(6) 0.13710(3) 0.29580(3) 0.03629(19) Uani 1 1 d . U . . .
C22 C 0.8650(5) -0.0213(3) 0.3005(3) 0.0570(10) Uani 1 1 d . . . . .
H22 H 0.9498 -0.0449 0.2711 0.068 Uiso 1 1 calc R . . . .
N1 N 0.6511(4) 0.05528(19) 0.33306(17) 0.0408(7) Uani 1 1 d . . . . .
C23 C 0.8212(6) -0.0351(3) 0.3768(3) 0.0664(12) Uani 1 1 d . . . . .
H23 H 0.8701 -0.0697 0.4107 0.080 Uiso 1 1 calc R . . . .
C26 C 0.9745(5) 0.3655(3) 0.4656(3) 0.0583(10) Uani 1 1 d . . . . .
H26 H 1.0904 0.3650 0.4933 0.070 Uiso 1 1 calc R . . . .
C29 C 0.6370(6) 0.3562(3) 0.3819(3) 0.0751(14) Uani 1 1 d . . . . .
H29 H 0.5206 0.3547 0.3529 0.090 Uiso 1 1 calc R . . . .
C24 C 0.6893(5) 0.0127(3) 0.3940(2) 0.0532(9) Uani 1 1 d . . . . .
H24 H 0.6340 0.0148 0.4428 0.064 Uiso 1 1 calc R . . . .
C9 C 0.3694(5) 0.2199(2) -0.0292(2) 0.0416(8) Uani 1 1 d . . . . .
H9A H 0.2558 0.2170 -0.0684 0.050 Uiso 1 1 calc R . . . .
H9B H 0.4080 0.1632 -0.0581 0.050 Uiso 1 1 calc R . . . .
O1 O 0.2958(4) 0.1872(2) 0.37508(19) 0.0705(8) Uani 1 1 d . U . . .
C20 C 0.8416(4) 0.0428(2) 0.1317(2) 0.0452(8) Uani 1 1 d . . . . .
H20 H 0.9304 0.0100 0.1380 0.054 Uiso 1 1 calc R . . . .
N6 N 0.5483(4) 0.3858(2) 0.0534(2) 0.0462(7) Uani 1 1 d . . . . .
C1 C 0.6463(8) 0.5479(4) 0.2092(3) 0.0864(15) Uani 1 1 d . . . . .
H1 H 0.5638 0.4991 0.2187 0.104 Uiso 1 1 calc R . . . .
N8 N 0.8279(6) 0.6302(3) 0.1423(4) 0.1034(15) Uani 1 1 d . . . . .
N5 N 0.3378(3) 0.21708(18) 0.05865(17) 0.0368(6) Uani 1 1 d . . . . .
N3 N 0.6128(3) 0.10878(17) 0.19028(17) 0.0343(6) Uani 1 1 d . . . . .
O2 O 0.1959(5) 0.1863(3) 0.4929(2) 0.0987(11) Uani 1 1 d . . . . .
C17 C 0.5763(4) 0.1382(2) 0.1164(2) 0.0342(7) Uani 1 1 d . . . . .
C10 C 0.4277(4) 0.1862(2) 0.1225(2) 0.0339(7) Uani 1 1 d . . . . .
N9 N 0.6760(4) 0.2725(2) 0.37530(18) 0.0463(7) Uani 1 1 d . . . . .
N7 N 0.7088(5) 0.5439(3) 0.1349(3) 0.0762(11) Uani 1 1 d . . . . .
N4 N 0.3653(3) 0.20213(18) 0.19791(17) 0.0369(6) Uani 1 1 d . . . . .
C19 C 0.8062(5) 0.0741(3) 0.0578(2) 0.0512(9) Uani 1 1 d . . . . .
H19 H 0.8724 0.0626 0.0131 0.061 Uiso 1 1 calc R . . . .
C8 C 0.5120(4) 0.3096(2) -0.0218(2) 0.0407(8) Uani 1 1 d . . . . .
N10 N 0.2895(5) 0.1585(3) 0.4404(2) 0.0647(9) Uani 1 1 d . . . . .
O5 O 0.0939(4) -0.1269(2) 0.1385(3) 0.0967(11) Uani 1 1 d . . . . .
N11 N 0.2423(4) -0.0674(2) 0.1789(2) 0.0473(7) Uani 1 1 d . . . . .
O6 O 0.3854(4) -0.08907(19) 0.16692(19) 0.0678(8) Uani 1 1 d . . . . .
C15 C 0.1223(5) 0.2819(3) 0.2420(2) 0.0513(9) Uani 1 1 d . . . . .
H15 H 0.1309 0.2740 0.2992 0.062 Uiso 1 1 calc R . . . .
O4 O 0.2438(3) 0.01391(17) 0.22652(18) 0.0551(7) Uani 1 1 d . . . . .
C18 C 0.6728(5) 0.1225(2) 0.0493(2) 0.0465(9) Uani 1 1 d . . . . .
H18 H 0.6488 0.1438 -0.0005 0.056 Uiso 1 1 calc R . . . .
C7 C 0.5937(6) 0.3091(3) -0.0943(3) 0.0684(12) Uani 1 1 d . . . . .
H7 H 0.5654 0.2540 -0.1457 0.082 Uiso 1 1 calc R . . . .
C27 C 0.9333(5) 0.4529(2) 0.4737(2) 0.0504(9) Uani 1 1 d . . . . .
C12 C 0.0881(5) 0.3030(3) 0.0653(3) 0.0511(9) Uani 1 1 d . . . . .
H12 H 0.0753 0.3086 0.0071 0.061 Uiso 1 1 calc R . . . .
O3 O 0.3749(7) 0.1009(4) 0.4498(3) 0.1460(19) Uani 1 1 d . . . . .
C5 C 0.7530(6) 0.4709(4) -0.0146(4) 0.0762(14) Uani 1 1 d . . . . .
H5 H 0.8327 0.5283 -0.0109 0.091 Uiso 1 1 calc R . . . .
N2 N 0.7601(3) 0.03402(18) 0.27522(18) 0.0389(6) Uani 1 1 d . . . . .
C4 C 0.6701(5) 0.4660(3) 0.0557(3) 0.0574(10) Uani 1 1 d . . . . .
C25 C 0.8458(5) 0.2792(3) 0.4171(3) 0.0566(10) Uani 1 1 d . . . . .
H25 H 0.8792 0.2221 0.4131 0.068 Uiso 1 1 calc R . . . .
C6 C 0.7176(7) 0.3921(4) -0.0883(4) 0.0891(16) Uani 1 1 d . . . . .
H6 H 0.7767 0.3934 -0.1353 0.107 Uiso 1 1 calc R . . . .
C16 C 0.2307(4) 0.2486(2) 0.1852(2) 0.0377(7) Uani 1 1 d . . . . .
C21 C 0.7388(4) 0.0624(2) 0.1966(2) 0.0358(7) Uani 1 1 d . . . . .
C14 C -0.0003(5) 0.3277(3) 0.2098(3) 0.0635(11) Uani 1 1 d . . . . .
H14 H -0.0743 0.3520 0.2467 0.076 Uiso 1 1 calc R . . . .
C13 C -0.0151(5) 0.3379(3) 0.1237(3) 0.0627(11) Uani 1 1 d . . . . .
H13 H -0.0980 0.3697 0.1051 0.075 Uiso 1 1 calc R . . . .
C11 C 0.2123(4) 0.2587(2) 0.0980(2) 0.0393(8) Uani 1 1 d . . . . .
C28 C 0.7587(6) 0.4453(3) 0.4292(3) 0.0822(15) Uani 1 1 d . . . . .
H28 H 0.7223 0.5012 0.4311 0.099 Uiso 1 1 calc R . . . .
C2 C 0.7318(10) 0.6422(4) 0.2711(5) 0.120(2) Uani 1 1 d . U . . .
H2 H 0.7194 0.6679 0.3306 0.144 Uiso 1 1 calc R . . . .
C3 C 0.8333(10) 0.6866(5) 0.2272(5) 0.125(2) Uani 1 1 d . U . . .
H3 H 0.9019 0.7507 0.2527 0.151 Uiso 1 1 calc R . . . .


_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 N1 2.151(3) . ?
Co1 O1 2.086(3) . ?
Co1 N3 2.121(3) . ?
Co1 N9 2.183(3) . ?
Co1 N4 2.175(2) . ?
Co1 O4 2.133(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.353(5) . ?
C22 N2 1.362(4) . ?
N1 C24 1.318(4) . ?
N1 N2 1.351(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(5) . ?
C26 C25 1.378(5) . ?
C29 H29 0.9300 . ?
C29 N9 1.328(5) . ?
C29 C28 1.380(5) . ?
C24 H24 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 N5 1.447(4) . ?
C9 C8 1.515(5) . ?
O1 N10 1.222(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.376(5) . ?
C20 C21 1.392(4) . ?
N6 C8 1.326(4) . ?
N6 C4 1.353(5) . ?
C1 H1 0.9300 . ?
C1 N7 1.322(6) . ?
C1 C2 1.411(7) . ?
N8 N7 1.385(5) . ?
N8 C3 1.344(8) . ?
N5 C10 1.365(4) . ?
N5 C11 1.388(4) . ?
N3 C17 1.359(4) . ?
N3 C21 1.312(4) . ?
O2 N10 1.222(4) . ?
C17 C10 1.475(4) . ?
C17 C18 1.379(4) . ?
C10 N4 1.325(4) . ?
N9 C25 1.336(5) . ?
N7 C4 1.377(5) . ?
N4 C16 1.382(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.385(5) . ?
C8 C7 1.385(5) . ?
N10 O3 1.213(5) . ?
O5 N11 1.236(4) . ?
N11 O6 1.241(4) . ?
N11 O4 1.228(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(5) . ?
C15 C14 1.389(5) . ?
C18 H18 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.372(6) . ?
C27 C27 1.479(7) 2_766 ?
C27 C28 1.377(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.372(5) . ?
C12 C11 1.384(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.372(6) . ?
C5 C6 1.335(7) . ?
N2 C21 1.409(4) . ?
C25 H25 0.9300 . ?
C6 H6 0.9300 . ?
C16 C11 1.404(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.388(5) . ?
C13 H13 0.9300 . ?
C28 H28 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.324(9) . ?
C3 H3 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
N1 Co1 N9 90.79(10) . . ?
N1 Co1 N4 148.18(10) . . ?
O1 Co1 N1 123.40(11) . . ?
O1 Co1 N3 162.43(11) . . ?
O1 Co1 N9 87.40(11) . . ?
O1 Co1 N4 88.41(11) . . ?
O1 Co1 O4 84.90(11) . . ?
N3 Co1 N1 74.16(10) . . ?
N3 Co1 N9 92.19(10) . . ?
N3 Co1 N4 74.03(10) . . ?
N3 Co1 O4 94.67(10) . . ?
N4 Co1 N9 91.15(10) . . ?
O4 Co1 N1 94.78(10) . . ?
O4 Co1 N9 172.14(10) . . ?
O4 Co1 N4 87.04(10) . . ?
C23 C22 H22 126.8 . . ?
C23 C22 N2 106.4(3) . . ?
N2 C22 H22 126.8 . . ?
C24 N1 Co1 140.9(2) . . ?
C24 N1 N2 104.6(3) . . ?
N2 N1 Co1 114.36(18) . . ?
C22 C23 H23 127.1 . . ?
C22 C23 C24 105.8(3) . . ?
C24 C23 H23 127.1 . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(3) . . ?
N9 C29 H29 118.0 . . ?
N9 C29 C28 123.9(4) . . ?
C28 C29 H29 118.0 . . ?
N1 C24 C23 111.8(3) . . ?
N1 C24 H24 124.1 . . ?
C23 C24 H24 124.1 . . ?
H9A C9 H9B 107.8 . . ?
N5 C9 H9A 109.0 . . ?
N5 C9 H9B 109.0 . . ?
N5 C9 C8 113.1(3) . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
N10 O1 Co1 114.8(3) . . ?
C19 C20 H20 121.4 . . ?
C19 C20 C21 117.1(3) . . ?
C21 C20 H20 121.4 . . ?
C8 N6 C4 116.0(3) . . ?
N7 C1 H1 127.4 . . ?
N7 C1 C2 105.2(5) . . ?
C2 C1 H1 127.4 . . ?
C3 N8 N7 102.2(5) . . ?
C10 N5 C9 130.6(3) . . ?
C10 N5 C11 106.3(2) . . ?
C11 N5 C9 122.7(3) . . ?
C17 N3 Co1 121.1(2) . . ?
C21 N3 Co1 119.4(2) . . ?
C21 N3 C17 119.4(3) . . ?
N3 C17 C10 110.1(3) . . ?
N3 C17 C18 121.1(3) . . ?
C18 C17 C10 128.8(3) . . ?
N5 C10 C17 128.8(3) . . ?
N4 C10 N5 112.4(3) . . ?
N4 C10 C17 118.8(3) . . ?
C29 N9 Co1 119.7(2) . . ?
C29 N9 C25 115.4(3) . . ?
C25 N9 Co1 124.9(2) . . ?
C1 N7 N8 112.9(4) . . ?
C1 N7 C4 127.6(4) . . ?
C4 N7 N8 119.5(5) . . ?
C10 N4 Co1 115.5(2) . . ?
C10 N4 C16 106.3(3) . . ?
C16 N4 Co1 137.7(2) . . ?
C20 C19 H19 119.7 . . ?
C20 C19 C18 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
N6 C8 C9 117.7(3) . . ?
N6 C8 C7 123.4(3) . . ?
C7 C8 C9 118.8(3) . . ?
O1 N10 O2 119.9(4) . . ?
O3 N10 O1 118.1(4) . . ?
O3 N10 O2 122.0(4) . . ?
O5 N11 O6 119.7(3) . . ?
O4 N11 O5 118.7(3) . . ?
O4 N11 O6 121.5(3) . . ?
C16 C15 H15 121.6 . . ?
C16 C15 C14 116.8(3) . . ?
C14 C15 H15 121.6 . . ?
N11 O4 Co1 128.9(2) . . ?
C17 C18 C19 118.5(3) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C8 C7 H7 120.9 . . ?
C6 C7 C8 118.3(4) . . ?
C6 C7 H7 120.9 . . ?
C26 C27 C27 122.4(4) . 2_766 ?
C28 C27 C26 114.8(3) . . ?
C28 C27 C27 122.7(4) . 2_766 ?
C13 C12 H12 122.0 . . ?
C13 C12 C11 116.0(3) . . ?
C11 C12 H12 122.0 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C6 C5 C4 119.1(4) . . ?
C22 N2 C21 130.2(3) . . ?
N1 N2 C22 111.3(3) . . ?
N1 N2 C21 118.2(2) . . ?
N6 C4 N7 115.4(4) . . ?
N6 C4 C5 123.4(4) . . ?
C5 C4 N7 121.2(4) . . ?
C26 C25 H25 118.0 . . ?
N9 C25 C26 124.0(3) . . ?
N9 C25 H25 118.0 . . ?
C7 C6 H6 120.1 . . ?
C5 C6 C7 119.7(4) . . ?
C5 C6 H6 120.1 . . ?
N4 C16 C11 108.7(3) . . ?
C15 C16 N4 130.5(3) . . ?
C15 C16 C11 120.8(3) . . ?
C20 C21 N2 123.0(3) . . ?
N3 C21 C20 123.3(3) . . ?
N3 C21 N2 113.7(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 C15 121.5(4) . . ?
C13 C14 H14 119.2 . . ?
C12 C13 C14 122.4(3) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
N5 C11 C16 106.3(3) . . ?
C12 C11 N5 131.4(3) . . ?
C12 C11 C16 122.4(3) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 C29 121.1(4) . . ?
C27 C28 H28 119.4 . . ?
C1 C2 H2 127.0 . . ?
C3 C2 C1 106.1(6) . . ?
C3 C2 H2 127.0 . . ?
N8 C3 H3 123.2 . . ?
C2 C3 N8 113.6(6) . . ?
C2 C3 H3 123.2 . . ?

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 N1 C24 C23 176.4(3) . . . . ?
Co1 N1 N2 C22 -177.3(2) . . . . ?
Co1 N1 N2 C21 -3.0(3) . . . . ?
Co1 O1 N10 O2 177.5(3) . . . . ?
Co1 O1 N10 O3 -4.0(6) . . . . ?
Co1 N3 C17 C10 -1.7(3) . . . . ?
Co1 N3 C17 C18 177.9(2) . . . . ?
Co1 N3 C21 C20 -178.4(2) . . . . ?
Co1 N3 C21 N2 1.7(3) . . . . ?
Co1 N9 C25 C26 178.8(3) . . . . ?
Co1 N4 C16 C15 9.4(6) . . . . ?
Co1 N4 C16 C11 -169.9(2) . . . . ?
C22 C23 C24 N1 -0.4(5) . . . . ?
C22 N2 C21 C20 -5.9(5) . . . . ?
C22 N2 C21 N3 174.0(3) . . . . ?
N1 N2 C21 C20 -178.9(3) . . . . ?
N1 N2 C21 N3 1.0(4) . . . . ?
C23 C22 N2 N1 -0.2(4) . . . . ?
C23 C22 N2 C21 -173.6(3) . . . . ?
C26 C27 C28 C29 0.9(7) . . . . ?
C29 N9 C25 C26 1.1(6) . . . . ?
C24 N1 N2 C22 0.0(4) . . . . ?
C24 N1 N2 C21 174.3(3) . . . . ?
C9 N5 C10 C17 -5.9(5) . . . . ?
C9 N5 C10 N4 175.3(3) . . . . ?
C9 N5 C11 C12 4.8(5) . . . . ?
C9 N5 C11 C16 -175.2(3) . . . . ?
C9 C8 C7 C6 177.6(4) . . . . ?
C20 C19 C18 C17 -0.2(5) . . . . ?
N6 C8 C7 C6 -0.6(6) . . . . ?
C1 N7 C4 N6 2.8(6) . . . . ?
C1 N7 C4 C5 -176.5(5) . . . . ?
C1 C2 C3 N8 -1.6(9) . . . . ?
N8 N7 C4 N6 -178.1(3) . . . . ?
N8 N7 C4 C5 2.7(6) . . . . ?
N5 C9 C8 N6 -20.4(4) . . . . ?
N5 C9 C8 C7 161.3(3) . . . . ?
N5 C10 N4 Co1 171.34(18) . . . . ?
N5 C10 N4 C16 -1.9(3) . . . . ?
N3 C17 C10 N5 -172.6(3) . . . . ?
N3 C17 C10 N4 6.2(4) . . . . ?
N3 C17 C18 C19 1.2(5) . . . . ?
C17 N3 C21 C20 1.3(4) . . . . ?
C17 N3 C21 N2 -178.6(2) . . . . ?
C17 C10 N4 Co1 -7.6(3) . . . . ?
C17 C10 N4 C16 179.1(2) . . . . ?
C10 N5 C11 C12 178.7(3) . . . . ?
C10 N5 C11 C16 -1.3(3) . . . . ?
C10 C17 C18 C19 -179.1(3) . . . . ?
C10 N4 C16 C15 -179.7(3) . . . . ?
C10 N4 C16 C11 1.0(3) . . . . ?
N9 C29 C28 C27 0.0(8) . . . . ?
N7 C1 C2 C3 1.7(7) . . . . ?
N7 N8 C3 C2 0.9(8) . . . . ?
N4 C16 C11 N5 0.2(3) . . . . ?
N4 C16 C11 C12 -179.8(3) . . . . ?
C19 C20 C21 N3 -0.3(5) . . . . ?
C19 C20 C21 N2 179.6(3) . . . . ?
C8 C9 N5 C10 -84.5(4) . . . . ?
C8 C9 N5 C11 87.7(4) . . . . ?
C8 N6 C4 N7 -178.9(3) . . . . ?
C8 N6 C4 C5 0.3(5) . . . . ?
C8 C7 C6 C5 -1.5(7) . . . . ?
O5 N11 O4 Co1 -174.2(3) . . . . ?
O6 N11 O4 Co1 2.1(5) . . . . ?
C15 C16 C11 N5 -179.2(3) . . . . ?
C15 C16 C11 C12 0.8(5) . . . . ?
C15 C14 C13 C12 0.7(6) . . . . ?
C18 C17 C10 N5 7.7(5) . . . . ?
C18 C17 C10 N4 -173.5(3) . . . . ?
C27 C26 C25 N9 -0.2(6) . . . . ?
C27 C27 C28 C29 -179.0(5) 2_766 . . . ?
N2 C22 C23 C24 0.3(5) . . . . ?
N2 N1 C24 C23 0.2(4) . . . . ?
C4 N6 C8 C9 -177.1(3) . . . . ?
C4 N6 C8 C7 1.1(5) . . . . ?
C4 C5 C6 C7 2.8(7) . . . . ?
C25 C26 C27 C27 179.1(4) . . . 2_766 ?
C25 C26 C27 C28 -0.8(6) . . . . ?
C6 C5 C4 N6 -2.3(6) . . . . ?
C6 C5 C4 N7 176.9(4) . . . . ?
C16 C15 C14 C13 1.1(6) . . . . ?
C21 C20 C19 C18 -0.3(5) . . . . ?
C21 N3 C17 C10 178.5(3) . . . . ?
C21 N3 C17 C18 -1.8(4) . . . . ?
C14 C15 C16 N4 179.0(3) . . . . ?
C14 C15 C16 C11 -1.8(5) . . . . ?
C13 C12 C11 N5 -179.1(3) . . . . ?
C13 C12 C11 C16 0.9(5) . . . . ?
C11 N5 C10 C17 -179.1(3) . . . . ?
C11 N5 C10 N4 2.0(3) . . . . ?
C11 C12 C13 C14 -1.7(6) . . . . ?
C28 C29 N9 Co1 -178.8(4) . . . . ?
C28 C29 N9 C25 -1.0(7) . . . . ?
C2 C1 N7 N8 -1.2(6) . . . . ?
C2 C1 N7 C4 178.0(4) . . . . ?
C3 N8 N7 C1 0.3(6) . . . . ?
C3 N8 N7 C4 -179.0(4) . . . . ?

_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 -0.284 0.316 0.643 141 27 ' '
2 0.284 0.684 0.357 141 27 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
