# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_SPA578
_database_code_depnum_ccdc_archive 'CCDC 2246026'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Pohang Accelerator Laboratory
South Korea
;
_audit_update_record             
;
2023-03-03 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H36 Co3 N4 O14'
_chemical_formula_sum            'C40 H36 Co3 N4 O14'
_chemical_formula_weight         973.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0011 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0040 0.0024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0074 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3289 0.7404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.496(3)
_cell_length_b                   9.7410(19)
_cell_length_c                   16.453(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.61(3)
_cell_angle_gamma                90
_cell_volume                     2188.4(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    70367
_cell_measurement_theta_min      0.350
_cell_measurement_theta_max      33.679

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             994
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.782
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.610
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21779
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.393
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        21.469
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6077
_reflns_number_gt                4743
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_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)+(0.1370P)²] 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_number_reflns         6077
_refine_ls_number_parameters     334
_refine_ls_number_restraints     178
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.1934
_refine_ls_wR_factor_gt          0.1859
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.004
_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
Co1 Co 0.500000 0.500000 0.500000 0.02090(15) Uani 1 2 d S . P . .
O1 O 0.43397(17) 0.5402(3) 0.37073(13) 0.0340(5) Uani 1 1 d . . . . .
O2 O 0.55031(16) 0.5368(3) 0.30872(13) 0.0333(5) Uani 1 1 d . . . . .
O3 O 0.11093(15) 0.8598(2) 0.01334(14) 0.0312(4) Uani 1 1 d . . . . .
O4 O 0.23426(16) 0.9164(2) -0.03334(13) 0.0311(5) Uani 1 1 d . . . . .
O6 O 0.40864(15) 0.65448(19) 0.52397(13) 0.0271(4) Uani 1 1 d . . . . .
O7 O 0.41574(18) 0.7722(2) 0.63882(14) 0.0389(5) Uani 1 1 d . . . . .
C1 C 0.4665(2) 0.5661(3) 0.31106(17) 0.0286(6) Uani 1 1 d . . . . .
C2 C 0.3976(2) 0.6387(3) 0.23367(17) 0.0312(6) Uani 1 1 d . . . . .
C3 C 0.4294(2) 0.6908(5) 0.1694(2) 0.0476(9) Uani 1 1 d . . . . .
H3 H 0.495177 0.679503 0.173474 0.057 Uiso 1 1 calc R U . . .
C4 C 0.3655(2) 0.7596(4) 0.0991(2) 0.0446(9) Uani 1 1 d . . . . .
H4 H 0.388627 0.795048 0.056402 0.054 Uiso 1 1 calc R U . . .
C5 C 0.2686(2) 0.7765(3) 0.09135(18) 0.0298(6) Uani 1 1 d . . . . .
C6 C 0.2362(3) 0.7245(5) 0.1547(2) 0.0534(11) Uani 1 1 d . . . . .
H6 H 0.170049 0.734465 0.149865 0.064 Uiso 1 1 calc R U . . .
C7 C 0.3002(3) 0.6577(5) 0.2257(2) 0.0576(12) Uani 1 1 d . . . . .
H7 H 0.277240 0.624814 0.269122 0.069 Uiso 1 1 calc R U . . .
C8 C 0.1993(2) 0.8571(3) 0.01810(16) 0.0256(5) Uani 1 1 d . . . . .
C12 C 0.4312(2) 0.7643(3) 0.56937(18) 0.0278(5) Uani 1 1 d . . . . .
C13 C 0.4685(2) 0.8857(3) 0.53363(18) 0.0282(6) Uani 1 1 d . . . . .
C14 C 0.4595(3) 0.8889(3) 0.44661(19) 0.0345(7) Uani 1 1 d . . . . .
H14 H 0.431825 0.814000 0.410618 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4914(3) 1.0029(3) 0.4136(2) 0.0369(7) Uani 1 1 d . . . . .
H15 H 0.486017 1.005007 0.355028 0.044 Uiso 1 1 calc R U . . .
Co2 Co 0.66178(3) 0.42613(4) 0.38984(2) 0.02540(15) Uani 1 1 d . . . . .
O5 O 0.7842(2) 0.3017(3) 0.46229(18) 0.0511(6) Uani 1 1 d . . . . .
N2 N 0.8889(5) 0.2354(6) 0.5907(4) 0.114(2) Uani 1 1 d . . . . .
C9 C 0.8137(3) 0.3052(5) 0.5409(3) 0.0589(11) Uani 1 1 d . . . . .
H9 H 0.780095 0.362014 0.567767 0.071 Uiso 1 1 calc R U . . .
C10 C 0.9385(8) 0.1422(11) 0.5490(6) 0.205(7) Uani 1 1 d . . . . .
H10A H 0.903261 0.139998 0.487423 0.307 Uiso 1 1 calc R U . . .
H10B H 0.940386 0.050631 0.572700 0.307 Uiso 1 1 calc R U . . .
H10C H 1.004863 0.174181 0.559291 0.307 Uiso 1 1 calc R U . . .
C11 C 0.9187(8) 0.2484(10) 0.6808(4) 0.160(5) Uani 1 1 d . . . . .
H11A H 0.930811 0.344305 0.696634 0.240 Uiso 1 1 calc R U . . .
H11B H 0.978247 0.196043 0.706947 0.240 Uiso 1 1 calc R U . . .
H11C H 0.867608 0.213731 0.701202 0.240 Uiso 1 1 calc R U . . .
N1A N 0.7144(7) 0.4225(10) 0.2851(7) 0.0286(17) Uani 0.531(6) 1 d D U P A 1
C16A C 0.7125(5) 0.5368(7) 0.2373(4) 0.0454(16) Uani 0.531(6) 1 d D U P A 1
H16A H 0.688976 0.619161 0.252863 0.054 Uiso 0.531(6) 1 calc R U P A 1
C17A C 0.7435(6) 0.5366(8) 0.1671(5) 0.055(2) Uani 0.531(6) 1 d D U P A 1
H17A H 0.743105 0.618063 0.136347 0.066 Uiso 0.531(6) 1 calc R U P A 1
C18A C 0.7752(9) 0.4162(10) 0.1427(7) 0.061(2) Uani 0.531(6) 1 d D U P A 1
H18A H 0.794191 0.413309 0.093405 0.073 Uiso 0.531(6) 1 calc R U P A 1
C19A C 0.7788(7) 0.3001(8) 0.1904(5) 0.056(2) Uani 0.531(6) 1 d D U P A 1
H19A H 0.802961 0.217613 0.175669 0.067 Uiso 0.531(6) 1 calc R U P A 1
C20A C 0.7465(5) 0.3055(7) 0.2609(4) 0.0430(16) Uani 0.531(6) 1 d D U P A 1
H20A H 0.747244 0.224871 0.292467 0.052 Uiso 0.531(6) 1 calc R U P A 1
N1B N 0.7399(8) 0.4293(14) 0.3030(9) 0.035(2) Uani 0.469(6) 1 d D U P A 2
C16B C 0.6896(8) 0.4097(11) 0.2191(5) 0.063(3) Uani 0.469(6) 1 d D U P A 2
H16B H 0.621128 0.402530 0.202861 0.076 Uiso 0.469(6) 1 calc R U P A 2
C17B C 0.7301(9) 0.3995(14) 0.1552(7) 0.079(4) Uani 0.469(6) 1 d D U P A 2
H17B H 0.690082 0.383411 0.097839 0.095 Uiso 0.469(6) 1 calc R U P A 2
C18B C 0.8264(9) 0.4124(13) 0.1747(8) 0.070(3) Uani 0.469(6) 1 d D U P A 2
H18B H 0.856015 0.407102 0.132039 0.084 Uiso 0.469(6) 1 calc R U P A 2
C19B C 0.8804(8) 0.4338(12) 0.2592(7) 0.076(3) Uani 0.469(6) 1 d D U P A 2
H19B H 0.948949 0.440203 0.275487 0.091 Uiso 0.469(6) 1 calc R U P A 2
C20B C 0.8359(7) 0.4461(11) 0.3213(7) 0.060(2) Uani 0.469(6) 1 d D U P A 2
H20B H 0.874823 0.467080 0.378317 0.072 Uiso 0.469(6) 1 calc R U P A 2


_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 2.056(2) . ?
Co1 O1 2.056(2) 3_666 ?
Co1 O3 2.065(2) 4_676 ?
Co1 O3 2.065(2) 2_545 ?
Co1 O6 2.1271(19) . ?
Co1 O6 2.1271(19) 3_666 ?
O1 C1 1.249(4) . ?
O2 C1 1.262(4) . ?
O2 Co2 2.026(2) . ?
O3 C8 1.257(3) . ?
O4 C8 1.263(3) . ?
O4 Co2 2.041(2) 4_575 ?
O6 C12 1.282(3) . ?
O6 Co2 2.1545(19) 3_666 ?
O7 C12 1.238(3) . ?
O7 Co2 2.205(2) 3_666 ?
C1 C2 1.505(4) . ?
C2 C3 1.384(4) . ?
C2 C7 1.385(5) . ?
C3 C4 1.387(5) . ?
C3 H3 0.9400 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9400 . ?
C5 C6 1.376(4) . ?
C5 C8 1.505(4) . ?
C6 C7 1.386(5) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C12 C13 1.500(4) . ?
C12 Co2 2.513(3) 3_666 ?
C13 C15 1.390(4) 3_676 ?
C13 C14 1.394(4) . ?
C14 C15 1.383(4) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
Co2 N1B 2.100(17) . ?
Co2 N1A 2.106(13) . ?
Co2 O5 2.149(3) . ?
O5 C9 1.218(5) . ?
N2 C9 1.312(6) . ?
N2 C11 1.404(9) . ?
N2 C10 1.465(11) . ?
C9 H9 0.9400 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
N1A C20A 1.342(11) . ?
N1A C16A 1.358(12) . ?
C16A C17A 1.373(8) . ?
C16A H16A 0.9400 . ?
C17A C18A 1.368(10) . ?
C17A H17A 0.9400 . ?
C18A C19A 1.367(10) . ?
C18A H18A 0.9400 . ?
C19A C20A 1.390(8) . ?
C19A H19A 0.9400 . ?
C20A H20A 0.9400 . ?
N1B C20B 1.332(13) . ?
N1B C16B 1.342(13) . ?
C16B C17B 1.369(10) . ?
C16B H16B 0.9400 . ?
C17B C18B 1.329(12) . ?
C17B H17B 0.9400 . ?
C18B C19B 1.362(12) . ?
C18B H18B 0.9400 . ?
C19B C20B 1.385(10) . ?
C19B H19B 0.9400 . ?
C20B H20B 0.9400 . ?

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 O1 180.0 . 3_666 ?
O1 Co1 O3 93.41(9) . 4_676 ?
O1 Co1 O3 86.59(9) 3_666 4_676 ?
O1 Co1 O3 86.59(9) . 2_545 ?
O1 Co1 O3 93.41(9) 3_666 2_545 ?
O3 Co1 O3 180.00(8) 4_676 2_545 ?
O1 Co1 O6 87.39(9) . . ?
O1 Co1 O6 92.61(9) 3_666 . ?
O3 Co1 O6 91.34(8) 4_676 . ?
O3 Co1 O6 88.66(8) 2_545 . ?
O1 Co1 O6 92.61(9) . 3_666 ?
O1 Co1 O6 87.39(9) 3_666 3_666 ?
O3 Co1 O6 88.66(8) 4_676 3_666 ?
O3 Co1 O6 91.34(8) 2_545 3_666 ?
O6 Co1 O6 180.0 . 3_666 ?
C1 O1 Co1 133.2(2) . . ?
C1 O2 Co2 131.59(18) . . ?
C8 O3 Co1 139.57(19) . 2 ?
C8 O4 Co2 121.30(18) . 4_575 ?
C12 O6 Co1 130.18(19) . . ?
C12 O6 Co2 90.28(16) . 3_666 ?
Co1 O6 Co2 109.04(8) . 3_666 ?
C12 O7 Co2 89.14(18) . 3_666 ?
O1 C1 O2 126.8(3) . . ?
O1 C1 C2 116.2(3) . . ?
O2 C1 C2 116.9(2) . . ?
C3 C2 C7 118.0(3) . . ?
C3 C2 C1 121.5(3) . . ?
C7 C2 C1 120.5(3) . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 C8 119.5(3) . . ?
C4 C5 C8 121.5(3) . . ?
C5 C6 C7 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 121.0(3) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
O3 C8 O4 125.4(2) . . ?
O3 C8 C5 116.9(2) . . ?
O4 C8 C5 117.7(2) . . ?
O7 C12 O6 120.0(3) . . ?
O7 C12 C13 120.8(3) . . ?
O6 C12 C13 119.0(2) . . ?
O7 C12 Co2 61.34(15) . 3_666 ?
O6 C12 Co2 59.03(13) . 3_666 ?
C13 C12 Co2 169.4(2) . 3_666 ?
C15 C13 C14 120.0(3) 3_676 . ?
C15 C13 C12 120.1(2) 3_676 . ?
C14 C13 C12 119.9(3) . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C13 120.4(3) . 3_676 ?
C14 C15 H15 119.8 . . ?
C13 C15 H15 119.8 3_676 . ?
O2 Co2 O4 97.98(10) . 4_676 ?
O2 Co2 N1B 92.1(3) . . ?
O4 Co2 N1B 97.3(3) 4_676 . ?
O2 Co2 N1A 84.1(2) . . ?
O4 Co2 N1A 105.5(3) 4_676 . ?
O2 Co2 O5 173.07(10) . . ?
O4 Co2 O5 85.57(11) 4_676 . ?
N1B Co2 O5 81.5(3) . . ?
N1A Co2 O5 89.2(3) . . ?
O2 Co2 O6 100.26(8) . 3_666 ?
O4 Co2 O6 97.21(8) 4_676 3_666 ?
N1A Co2 O6 156.1(3) . 3_666 ?
O5 Co2 O6 85.11(9) . 3_666 ?
O2 Co2 O7 95.10(10) . 3_666 ?
O4 Co2 O7 155.60(8) 4_676 3_666 ?
N1A Co2 O7 96.2(3) . 3_666 ?
O5 Co2 O7 83.75(11) . 3_666 ?
O6 Co2 O7 60.09(7) 3_666 3_666 ?
O2 Co2 C12 100.84(10) . 3_666 ?
O4 Co2 C12 126.89(9) 4_676 3_666 ?
N1A Co2 C12 125.5(3) . 3_666 ?
O5 Co2 C12 81.53(10) . 3_666 ?
O6 Co2 C12 30.69(8) 3_666 3_666 ?
O7 Co2 C12 29.52(8) 3_666 3_666 ?
C9 O5 Co2 120.2(3) . . ?
C9 N2 C11 120.7(8) . . ?
C9 N2 C10 117.6(6) . . ?
C11 N2 C10 121.7(6) . . ?
O5 C9 N2 124.8(5) . . ?
O5 C9 H9 117.6 . . ?
N2 C9 H9 117.6 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C20A N1A C16A 117.8(11) . . ?
C20A N1A Co2 121.0(7) . . ?
C16A N1A Co2 121.1(7) . . ?
N1A C16A C17A 122.5(8) . . ?
N1A C16A H16A 118.8 . . ?
C17A C16A H16A 118.8 . . ?
C18A C17A C16A 119.0(7) . . ?
C18A C17A H17A 120.5 . . ?
C16A C17A H17A 120.5 . . ?
C19A C18A C17A 119.5(8) . . ?
C19A C18A H18A 120.3 . . ?
C17A C18A H18A 120.3 . . ?
C18A C19A C20A 119.3(7) . . ?
C18A C19A H19A 120.4 . . ?
C20A C19A H19A 120.4 . . ?
N1A C20A C19A 121.8(8) . . ?
N1A C20A H20A 119.1 . . ?
C19A C20A H20A 119.1 . . ?
C20B N1B C16B 114.6(14) . . ?
C20B N1B Co2 127.6(9) . . ?
C16B N1B Co2 117.8(8) . . ?
N1B C16B C17B 125.2(11) . . ?
N1B C16B H16B 117.4 . . ?
C17B C16B H16B 117.4 . . ?
C18B C17B C16B 119.6(10) . . ?
C18B C17B H17B 120.2 . . ?
C16B C17B H17B 120.2 . . ?
C17B C18B C19B 117.3(9) . . ?
C17B C18B H18B 121.3 . . ?
C19B C18B H18B 121.3 . . ?
C18B C19B C20B 121.0(9) . . ?
C18B C19B H19B 119.5 . . ?
C20B C19B H19B 119.5 . . ?
N1B C20B C19B 122.2(11) . . ?
N1B C20B H20B 118.9 . . ?
C19B C20B H20B 118.9 . . ?

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 O1 C1 O2 22.1(5) . . . . ?
Co1 O1 C1 C2 -158.5(2) . . . . ?
Co2 O2 C1 O1 5.9(5) . . . . ?
Co2 O2 C1 C2 -173.4(2) . . . . ?
O1 C1 C2 C3 170.3(3) . . . . ?
O2 C1 C2 C3 -10.3(5) . . . . ?
O1 C1 C2 C7 -8.3(5) . . . . ?
O2 C1 C2 C7 171.1(4) . . . . ?
C7 C2 C3 C4 -0.2(6) . . . . ?
C1 C2 C3 C4 -178.9(4) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C3 C4 C5 C8 176.7(4) . . . . ?
C4 C5 C6 C7 0.7(7) . . . . ?
C8 C5 C6 C7 -175.8(4) . . . . ?
C3 C2 C7 C6 1.2(7) . . . . ?
C1 C2 C7 C6 180.0(4) . . . . ?
C5 C6 C7 C2 -1.5(8) . . . . ?
Co1 O3 C8 O4 -49.9(4) 2 . . . ?
Co1 O3 C8 C5 130.1(3) 2 . . . ?
Co2 O4 C8 O3 19.4(4) 4_575 . . . ?
Co2 O4 C8 C5 -160.5(2) 4_575 . . . ?
C6 C5 C8 O3 -7.9(5) . . . . ?
C4 C5 C8 O3 175.7(3) . . . . ?
C6 C5 C8 O4 172.1(3) . . . . ?
C4 C5 C8 O4 -4.3(5) . . . . ?
Co2 O7 C12 O6 -6.9(3) 3_666 . . . ?
Co2 O7 C12 C13 168.0(3) 3_666 . . . ?
Co1 O6 C12 O7 -108.5(3) . . . . ?
Co2 O6 C12 O7 7.1(3) 3_666 . . . ?
Co1 O6 C12 C13 76.5(3) . . . . ?
Co2 O6 C12 C13 -167.9(2) 3_666 . . . ?
Co1 O6 C12 Co2 -115.5(2) . . . 3_666 ?
O7 C12 C13 C15 15.7(5) . . . 3_676 ?
O6 C12 C13 C15 -169.3(3) . . . 3_676 ?
Co2 C12 C13 C15 114.5(10) 3_666 . . 3_676 ?
O7 C12 C13 C14 -161.9(3) . . . . ?
O6 C12 C13 C14 13.1(4) . . . . ?
Co2 C12 C13 C14 -63.0(12) 3_666 . . . ?
C15 C13 C14 C15 0.6(6) 3_676 . . . ?
C12 C13 C14 C15 178.2(3) . . . . ?
C13 C14 C15 C13 -0.6(6) . . . 3_676 ?
Co2 O5 C9 N2 -178.6(4) . . . . ?
C11 N2 C9 O5 178.6(7) . . . . ?
C10 N2 C9 O5 -2.7(11) . . . . ?
C20A N1A C16A C17A -1.2(11) . . . . ?
Co2 N1A C16A C17A -178.0(6) . . . . ?
N1A C16A C17A C18A 1.9(12) . . . . ?
C16A C17A C18A C19A -2.6(15) . . . . ?
C17A C18A C19A C20A 2.6(16) . . . . ?
C16A N1A C20A C19A 1.2(12) . . . . ?
Co2 N1A C20A C19A 178.1(6) . . . . ?
C18A C19A C20A N1A -2.0(14) . . . . ?
C20B N1B C16B C17B 3.5(14) . . . . ?
Co2 N1B C16B C17B -175.3(10) . . . . ?
N1B C16B C17B C18B -1.6(16) . . . . ?
C16B C17B C18B C19B 0.9(19) . . . . ?
C17B C18B C19B C20B -2.2(19) . . . . ?
C16B N1B C20B C19B -4.7(17) . . . . ?
Co2 N1B C20B C19B 174.0(9) . . . . ?
C18B C19B C20B N1B 4.3(19) . . . . ?

_refine_diff_density_max         2.616
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.146

