# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2094172'
loop_
_audit_author_name
_audit_author_address
'tsliuya tsliuya'
;North China University of Science and Technology
China
;
_audit_update_record             
;
2021-07-03 deposited with the CCDC.	2021-09-24 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         ?
_chemical_formula_sum            'C27 H20 Co N4 O6'
_chemical_formula_weight         555.40

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   17.714(10)
_cell_length_b                   17.989(10)
_cell_length_c                   15.344(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.098(10)
_cell_angle_gamma                90
_cell_volume                     4721(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6836
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      23.68

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             2280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8721
_exptl_absorpt_correction_T_max  0.9367
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine--focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14123
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.643
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5359
_reflns_number_gt                3504
_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       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5359
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1445
_refine_ls_wR_factor_gt          0.1216
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_restrained_S_all      0.839
_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
Co1 Co 0.53258(2) 0.73685(2) 0.38777(2) 0.02910(15) Uani 1 1 d . . . . .
O1 O 0.41437(11) 0.74611(12) 0.34815(13) 0.0370(5) Uani 1 1 d . . . . .
O2 O 0.40340(11) 0.72528(14) 0.20338(13) 0.0448(6) Uani 1 1 d . . . . .
O3 O 0.14101(11) 0.77091(13) -0.00776(13) 0.0420(5) Uani 1 1 d . . . . .
O4 O 0.03510(11) 0.74895(12) 0.03606(13) 0.0396(6) Uani 1 1 d . . . . .
O5 O 0.06329(12) 0.73924(14) 0.36487(15) 0.0521(7) Uani 1 1 d . . . . .
H5 H 0.042571 0.722766 0.402795 0.078 Uiso 1 1 d R U . . .
O6 O 0.17239(12) 0.69651(17) 0.45893(13) 0.0604(7) Uani 1 1 d . . . . .
N1 N 0.54617(13) 0.85460(15) 0.38090(16) 0.0405(6) Uani 1 1 d . . . . .
N2 N 0.60346(15) 0.96264(17) 0.36584(18) 0.0507(7) Uani 1 1 d . . . . .
N3 N 0.94264(14) 1.01339(16) 0.38686(17) 0.0470(7) Uani 1 1 d . . . . .
N4 N 1.00893(14) 1.11945(15) 0.38714(15) 0.0398(6) Uani 1 1 d . . . . .
C1 C 0.37560(15) 0.73585(16) 0.26830(17) 0.0272(6) Uani 1 1 d . . . . .
C2 C 0.28799(15) 0.73608(16) 0.25159(18) 0.0269(6) Uani 1 1 d . . . . .
C3 C 0.24022(15) 0.74347(15) 0.16406(18) 0.0274(6) Uani 1 1 d . . . . .
H3 H 0.262626 0.746840 0.115716 0.033 Uiso 1 1 calc R U . . .
C4 C 0.15879(15) 0.74584(15) 0.14846(18) 0.0282(6) Uani 1 1 d . . . . .
C5 C 0.10898(16) 0.75613(16) 0.05352(18) 0.0293(6) Uani 1 1 d . . . . .
C6 C 0.12581(15) 0.73854(16) 0.22050(18) 0.0297(6) Uani 1 1 d . . . . .
H6 H 0.071731 0.739809 0.210363 0.036 Uiso 1 1 calc R U . . .
C7 C 0.17281(15) 0.72930(16) 0.30811(17) 0.0281(6) Uani 1 1 d . . . . .
C8 C 0.13763(16) 0.72001(18) 0.38608(19) 0.0360(7) Uani 1 1 d . . . . .
C9 C 0.25387(15) 0.72919(16) 0.32358(17) 0.0288(6) Uani 1 1 d . . . . .
H9 H 0.285403 0.724492 0.382133 0.035 Uiso 1 1 calc R U . . .
C19 C 0.60982(18) 0.88802(19) 0.3714(2) 0.0457(8) Uani 1 1 d . . . . .
H19 H 0.654830 0.862514 0.368692 0.055 Uiso 1 1 calc R U . . .
C20 C 0.49416(17) 0.91194(19) 0.3829(2) 0.0422(7) Uani 1 1 d . . . . .
C21 C 0.41993(18) 0.9107(2) 0.3983(2) 0.0530(9) Uani 1 1 d . . . . .
H21 H 0.395873 0.866090 0.405860 0.064 Uiso 1 1 calc R U . . .
C22 C 0.3836(2) 0.9778(3) 0.4018(3) 0.0692(11) Uani 1 1 d . . . . .
H22 H 0.334290 0.978108 0.412536 0.083 Uiso 1 1 calc R U . . .
C23 C 0.4181(2) 1.0454(3) 0.3897(3) 0.0793(13) Uani 1 1 d . . . . .
H23 H 0.391307 1.089450 0.392048 0.095 Uiso 1 1 calc R U . . .
C24 C 0.4918(2) 1.0479(2) 0.3744(3) 0.0701(11) Uani 1 1 d . . . . .
H24 H 0.515218 1.092660 0.365892 0.084 Uiso 1 1 calc R U . . .
C25 C 0.52881(19) 0.9802(2) 0.3723(2) 0.0517(9) Uani 1 1 d . . . . .
C26 C 0.6636(2) 1.0176(2) 0.3590(3) 0.0663(11) Uani 1 1 d . . . . .
H26A H 0.643420 1.047899 0.305695 0.080 Uiso 1 1 calc R U . . .
H26B H 0.673387 1.050125 0.411125 0.080 Uiso 1 1 calc R U . . .
C27 C 0.7387(3) 0.9838(3) 0.3536(4) 0.0933(16) Uani 1 1 d . . . . .
H27 H 0.732349 0.946041 0.310981 0.112 Uiso 1 1 calc R U . . .
C28 C 0.8047(2) 0.9947(2) 0.3919(3) 0.0833(14) Uani 1 1 d . . . . .
H28 H 0.811059 1.033351 0.433434 0.100 Uiso 1 1 calc R U . . .
C29 C 0.8792(2) 0.9602(2) 0.3881(3) 0.0570(9) Uani 1 1 d . . . . .
H29A H 0.869961 0.929482 0.334375 0.068 Uiso 1 1 calc R U . . .
H29B H 0.896697 0.927748 0.439938 0.068 Uiso 1 1 calc R U . . .
C30 C 0.94270(17) 1.08785(18) 0.3929(2) 0.0410(7) Uani 1 1 d . . . . .
H30 H 0.900115 1.114889 0.400521 0.049 Uiso 1 1 calc R U . . .
C31 C 1.05542(17) 1.05991(19) 0.37500(19) 0.0416(7) Uani 1 1 d . . . . .
C32 C 1.13099(19) 1.0592(2) 0.3639(2) 0.0564(10) Uani 1 1 d . . . . .
H32 H 1.158947 1.102876 0.363230 0.068 Uiso 1 1 calc R U . . .
C33 C 1.1625(2) 0.9899(3) 0.3540(3) 0.0740(13) Uani 1 1 d . . . . .
H33 H 1.212634 0.987287 0.345913 0.089 Uiso 1 1 calc R U . . .
C34 C 1.1216(3) 0.9250(3) 0.3559(3) 0.0846(14) Uani 1 1 d . . . . .
H34 H 1.145361 0.879883 0.349589 0.102 Uiso 1 1 calc R U . . .
C35 C 1.0473(2) 0.9246(2) 0.3668(3) 0.0689(11) Uani 1 1 d . . . . .
H35 H 1.020092 0.880607 0.368317 0.083 Uiso 1 1 calc R U . . .
C36 C 1.0152(2) 0.9930(2) 0.3754(2) 0.0499(9) 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
Co1 O2 2.028(2) 2_655 ?
Co1 O1 2.029(2) . ?
Co1 N1 2.138(3) . ?
Co1 N4 2.153(3) 3_445 ?
Co1 O3 2.162(2) 8_566 ?
Co1 O4 2.278(3) 8_566 ?
O1 C1 1.252(3) . ?
O2 C1 1.236(3) . ?
O3 C5 1.247(3) . ?
O4 C5 1.272(3) . ?
O5 C8 1.318(3) . ?
O5 H5 0.8199 . ?
O6 C8 1.204(3) . ?
N1 C19 1.319(4) . ?
N1 C20 1.389(4) . ?
N2 C19 1.348(4) . ?
N2 C25 1.388(4) . ?
N2 C26 1.477(4) . ?
N3 C30 1.343(4) . ?
N3 C36 1.391(4) . ?
N3 C29 1.480(4) . ?
N4 C30 1.327(4) . ?
N4 C31 1.393(4) . ?
C1 C2 1.506(4) . ?
C2 C9 1.396(4) . ?
C2 C3 1.395(4) . ?
C3 C4 1.400(4) . ?
C3 H3 0.9300 . ?
C4 C6 1.384(4) . ?
C4 C5 1.505(4) . ?
C6 C7 1.395(4) . ?
C6 H6 0.9300 . ?
C7 C9 1.393(4) . ?
C7 C8 1.495(4) . ?
C9 H9 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.395(4) . ?
C20 C25 1.401(5) . ?
C21 C22 1.376(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.395(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(5) . ?
C24 H24 0.9300 . ?
C26 C27 1.483(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.180(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.474(5) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30 0.9300 . ?
C31 C36 1.399(5) . ?
C31 C32 1.392(4) . ?
C32 C33 1.390(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.378(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.370(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(5) . ?
C35 H35 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
O2 Co1 O1 121.37(9) 2_655 . ?
O2 Co1 N1 88.69(10) 2_655 . ?
O1 Co1 N1 91.41(9) . . ?
O2 Co1 N4 92.26(10) 2_655 3_445 ?
O1 Co1 N4 83.96(9) . 3_445 ?
N1 Co1 N4 175.07(9) . 3_445 ?
O2 Co1 O3 87.49(9) 2_655 8_566 ?
O1 Co1 O3 151.10(8) . 8_566 ?
N1 Co1 O3 90.62(9) . 8_566 ?
N4 Co1 O3 94.25(9) 3_445 8_566 ?
O2 Co1 O4 146.23(8) 2_655 8_566 ?
O1 Co1 O4 92.31(8) . 8_566 ?
N1 Co1 O4 88.00(8) . 8_566 ?
N4 Co1 O4 93.88(8) 3_445 8_566 ?
O3 Co1 O4 58.95(8) 8_566 8_566 ?
C1 O1 Co1 122.76(18) . . ?
C1 O2 Co1 162.2(2) . 2_655 ?
C5 O3 Co1 93.13(17) . 8_465 ?
C5 O4 Co1 87.16(16) . 8_465 ?
C8 O5 H5 109.5 . . ?
C19 N1 C20 104.8(3) . . ?
C19 N1 Co1 124.6(2) . . ?
C20 N1 Co1 130.6(2) . . ?
C19 N2 C25 106.7(3) . . ?
C19 N2 C26 128.4(3) . . ?
C25 N2 C26 124.8(3) . . ?
C30 N3 C36 106.7(3) . . ?
C30 N3 C29 129.2(3) . . ?
C36 N3 C29 124.1(3) . . ?
C30 N4 C31 104.1(3) . . ?
C30 N4 Co1 126.5(2) . 3 ?
C31 N4 Co1 129.3(2) . 3 ?
O2 C1 O1 125.4(3) . . ?
O2 C1 C2 118.2(2) . . ?
O1 C1 C2 116.4(2) . . ?
C9 C2 C3 119.4(2) . . ?
C9 C2 C1 120.3(2) . . ?
C3 C2 C1 120.3(2) . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C6 C4 C3 119.4(2) . . ?
C6 C4 C5 121.4(2) . . ?
C3 C4 C5 119.2(2) . . ?
O3 C5 O4 120.5(3) . . ?
O3 C5 C4 119.3(3) . . ?
O4 C5 C4 120.2(3) . . ?
C4 C6 C7 120.7(2) . . ?
C4 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C9 C7 C6 119.6(2) . . ?
C9 C7 C8 119.3(2) . . ?
C6 C7 C8 121.1(2) . . ?
O6 C8 O5 123.9(3) . . ?
O6 C8 C7 124.3(3) . . ?
O5 C8 C7 111.8(2) . . ?
C7 C9 C2 120.3(2) . . ?
C7 C9 H9 119.8 . . ?
C2 C9 H9 119.8 . . ?
N1 C19 N2 113.6(3) . . ?
N1 C19 H19 123.2 . . ?
N2 C19 H19 123.2 . . ?
N1 C20 C21 130.7(3) . . ?
N1 C20 C25 109.6(3) . . ?
C21 C20 C25 119.6(3) . . ?
C22 C21 C20 117.6(4) . . ?
C22 C21 H21 121.2 . . ?
C20 C21 H21 121.2 . . ?
C23 C22 C21 122.2(4) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 116.5(4) . . ?
C23 C24 H24 121.7 . . ?
C25 C24 H24 121.7 . . ?
N2 C25 C20 105.2(3) . . ?
N2 C25 C24 131.8(4) . . ?
C20 C25 C24 122.9(3) . . ?
C27 C26 N2 113.8(4) . . ?
C27 C26 H26A 108.8 . . ?
N2 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
N2 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 C26 133.7(6) . . ?
C28 C27 H27 113.1 . . ?
C26 C27 H27 113.1 . . ?
C27 C28 C29 133.8(5) . . ?
C27 C28 H28 113.1 . . ?
C29 C28 H28 113.1 . . ?
C28 C29 N3 114.8(3) . . ?
C28 C29 H29A 108.6 . . ?
N3 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
N3 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
N4 C30 N3 114.0(3) . . ?
N4 C30 H30 123.0 . . ?
N3 C30 H30 123.0 . . ?
N4 C31 C36 110.0(3) . . ?
N4 C31 C32 130.1(3) . . ?
C36 C31 C32 120.0(3) . . ?
C33 C32 C31 116.6(4) . . ?
C33 C32 H32 121.7 . . ?
C31 C32 H32 121.7 . . ?
C34 C33 C32 122.0(4) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C35 C34 C33 122.2(4) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 C36 116.2(4) . . ?
C34 C35 H35 121.9 . . ?
C36 C35 H35 121.9 . . ?
N3 C36 C31 105.2(3) . . ?
N3 C36 C35 131.7(4) . . ?
C31 C36 C35 123.0(3) . . ?

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 O2 C1 O1 -51.5(8) 2_655 . . . ?
Co1 O2 C1 C2 128.9(6) 2_655 . . . ?
Co1 O1 C1 O2 -6.4(4) . . . . ?
Co1 O1 C1 C2 173.20(18) . . . . ?
O2 C1 C2 C9 164.0(3) . . . . ?
O1 C1 C2 C9 -15.6(4) . . . . ?
O2 C1 C2 C3 -16.2(4) . . . . ?
O1 C1 C2 C3 164.2(3) . . . . ?
C9 C2 C3 C4 1.6(4) . . . . ?
C1 C2 C3 C4 -178.2(3) . . . . ?
C2 C3 C4 C6 -1.9(4) . . . . ?
C2 C3 C4 C5 178.2(2) . . . . ?
Co1 O3 C5 O4 -4.9(3) 8_465 . . . ?
Co1 O3 C5 C4 174.3(2) 8_465 . . . ?
Co1 O4 C5 O3 4.7(3) 8_465 . . . ?
Co1 O4 C5 C4 -174.5(2) 8_465 . . . ?
C6 C4 C5 O3 171.9(3) . . . . ?
C3 C4 C5 O3 -8.2(4) . . . . ?
C6 C4 C5 O4 -8.9(4) . . . . ?
C3 C4 C5 O4 171.0(3) . . . . ?
C3 C4 C6 C7 0.4(4) . . . . ?
C5 C4 C6 C7 -179.8(3) . . . . ?
C4 C6 C7 C9 1.5(4) . . . . ?
C4 C6 C7 C8 -178.9(3) . . . . ?
C9 C7 C8 O6 -16.8(5) . . . . ?
C6 C7 C8 O6 163.6(3) . . . . ?
C9 C7 C8 O5 164.5(3) . . . . ?
C6 C7 C8 O5 -15.1(4) . . . . ?
C6 C7 C9 C2 -1.9(4) . . . . ?
C8 C7 C9 C2 178.5(3) . . . . ?
C3 C2 C9 C7 0.3(4) . . . . ?
C1 C2 C9 C7 -179.9(3) . . . . ?
C20 N1 C19 N2 -0.8(4) . . . . ?
Co1 N1 C19 N2 178.0(2) . . . . ?
C25 N2 C19 N1 0.0(4) . . . . ?
C26 N2 C19 N1 177.1(3) . . . . ?
C19 N1 C20 C21 -174.7(3) . . . . ?
Co1 N1 C20 C21 6.7(5) . . . . ?
C19 N1 C20 C25 1.2(3) . . . . ?
Co1 N1 C20 C25 -177.4(2) . . . . ?
N1 C20 C21 C22 176.0(3) . . . . ?
C25 C20 C21 C22 0.4(5) . . . . ?
C20 C21 C22 C23 0.6(6) . . . . ?
C21 C22 C23 C24 -0.6(7) . . . . ?
C22 C23 C24 C25 -0.4(7) . . . . ?
C19 N2 C25 C20 0.8(4) . . . . ?
C26 N2 C25 C20 -176.5(3) . . . . ?
C19 N2 C25 C24 177.0(4) . . . . ?
C26 N2 C25 C24 -0.2(6) . . . . ?
N1 C20 C25 N2 -1.3(4) . . . . ?
C21 C20 C25 N2 175.2(3) . . . . ?
N1 C20 C25 C24 -177.9(3) . . . . ?
C21 C20 C25 C24 -1.5(5) . . . . ?
C23 C24 C25 N2 -174.2(4) . . . . ?
C23 C24 C25 C20 1.4(6) . . . . ?
C19 N2 C26 C27 2.9(6) . . . . ?
C25 N2 C26 C27 179.5(4) . . . . ?
N2 C26 C27 C28 -131.2(6) . . . . ?
C26 C27 C28 C29 178.4(4) . . . . ?
C27 C28 C29 N3 135.5(6) . . . . ?
C30 N3 C29 C28 3.4(5) . . . . ?
C36 N3 C29 C28 -174.1(3) . . . . ?
C31 N4 C30 N3 0.9(3) . . . . ?
Co1 N4 C30 N3 177.17(19) 3 . . . ?
C36 N3 C30 N4 -0.4(4) . . . . ?
C29 N3 C30 N4 -178.3(3) . . . . ?
C30 N4 C31 C36 -1.0(3) . . . . ?
Co1 N4 C31 C36 -177.1(2) 3 . . . ?
C30 N4 C31 C32 179.4(3) . . . . ?
Co1 N4 C31 C32 3.2(5) 3 . . . ?
N4 C31 C32 C33 179.4(3) . . . . ?
C36 C31 C32 C33 -0.2(5) . . . . ?
C31 C32 C33 C34 -0.6(6) . . . . ?
C32 C33 C34 C35 0.6(7) . . . . ?
C33 C34 C35 C36 0.3(7) . . . . ?
C30 N3 C36 C31 -0.2(3) . . . . ?
C29 N3 C36 C31 177.8(3) . . . . ?
C30 N3 C36 C35 178.9(4) . . . . ?
C29 N3 C36 C35 -3.1(6) . . . . ?
N4 C31 C36 N3 0.8(3) . . . . ?
C32 C31 C36 N3 -179.6(3) . . . . ?
N4 C31 C36 C35 -178.5(3) . . . . ?
C32 C31 C36 C35 1.2(5) . . . . ?
C34 C35 C36 N3 179.8(4) . . . . ?
C34 C35 C36 C31 -1.2(6) . . . . ?

_refine_diff_density_max         0.461
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_sys-85-2
_database_code_depnum_ccdc_archive 'CCDC 2094173'
loop_
_audit_author_name
_audit_author_address
'tsliuya tsliuya' 'North China University of Science and Technology'
_audit_update_record             
;
2021-07-03 deposited with the CCDC.	2021-09-24 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         ?
_chemical_formula_sum            'C28.50 H21 Co N3 O5'
_chemical_formula_weight         544.41

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   12.6009(7)
_cell_length_b                   30.1566(12)
_cell_length_c                   13.5693(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.237(6)
_cell_angle_gamma                90
_cell_volume                     4924.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.743
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34509
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.072
_diffrn_reflns_theta_max         30.546
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7162
_reflns_number_gt                4979
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0599P)²+3.3064P] 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         7162
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1274
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_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 0.000000 0.71011(2) 0.750000 0.03496(12) Uani 1 2 d S T P . .
Co2 Co 0.500000 0.99370(2) 0.750000 0.03947(12) Uani 1 2 d S T P . .
O1 O 0.05446(14) 0.66915(6) 0.66442(15) 0.0568(5) Uani 1 1 d . . . . .
O5 O 0.87030(14) 0.50491(6) 0.61560(15) 0.0553(5) Uani 1 1 d . . . . .
O3 O 0.38425(14) 0.58469(7) 0.44054(14) 0.0641(6) Uani 1 1 d . . . . .
O2 O 0.11877(17) 0.73009(6) 0.60937(15) 0.0638(5) Uani 1 1 d . . . . .
N1 N 0.13244(15) 0.74703(6) 0.83096(15) 0.0416(4) Uani 1 1 d . . . . .
O4 O 0.86022(15) 0.53843(6) 0.75492(18) 0.0693(6) Uani 1 1 d . . . . .
N3 N 0.42657(15) 0.94462(6) 0.81884(16) 0.0434(4) Uani 1 1 d . . . . .
N2 N 0.23693(16) 0.80522(6) 0.89806(15) 0.0441(4) Uani 1 1 d . . . . .
C5 C 0.31848(18) 0.60992(8) 0.48698(18) 0.0443(5) Uani 1 1 d . . . . .
C2 C 0.18188(16) 0.66046(7) 0.56749(17) 0.0364(4) Uani 1 1 d . . . . .
C7 C 0.18786(18) 0.61512(8) 0.58281(18) 0.0418(5) Uani 1 1 d . . . . .
H7 H 0.146313 0.601662 0.620824 0.050 Uiso 1 1 calc R U . . .
C18 C 0.24430(18) 0.73570(7) 0.84704(17) 0.0400(5) Uani 1 1 d . . . . .
C12 C 0.70277(18) 0.54402(7) 0.6042(2) 0.0452(6) Uani 1 1 d . . . . .
C9 C 0.48857(18) 0.57184(8) 0.50052(19) 0.0451(5) Uani 1 1 d . . . . .
C11 C 0.65957(19) 0.53718(8) 0.4995(2) 0.0491(6) Uani 1 1 d . . . . .
H11 H 0.702689 0.523047 0.463938 0.059 Uiso 1 1 calc R U . . .
C6 C 0.2561(2) 0.58965(8) 0.5413(2) 0.0485(6) Uani 1 1 d . . . . .
H6 H 0.259376 0.559058 0.550364 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3117(2) 0.65454(9) 0.4691(2) 0.0514(6) Uani 1 1 d . . . . .
H4 H 0.352616 0.667747 0.430226 0.062 Uiso 1 1 calc R U . . .
C3 C 0.2433(2) 0.67979(8) 0.5096(2) 0.0476(6) Uani 1 1 d . . . . .
H3 H 0.238432 0.710205 0.497850 0.057 Uiso 1 1 calc R U . . .
C17 C 0.13230(19) 0.78853(7) 0.86230(19) 0.0422(5) Uani 1 1 d . . . . .
C10 C 0.5532(2) 0.55096(8) 0.4461(2) 0.0494(6) Uani 1 1 d . . . . .
H10 H 0.525101 0.546407 0.375372 0.059 Uiso 1 1 calc R U . . .
C1 C 0.11357(19) 0.68952(9) 0.61569(19) 0.0470(6) Uani 1 1 d . . . . .
C25 C 0.32828(18) 0.87890(8) 0.90619(18) 0.0415(5) Uani 1 1 d . . . . .
C19 C 0.3096(2) 0.77233(8) 0.88746(19) 0.0456(5) Uani 1 1 d . . . . .
C28 C 0.4465(2) 0.94145(8) 0.9203(2) 0.0490(6) Uani 1 1 d . . . . .
H28 H 0.494136 0.962010 0.962045 0.059 Uiso 1 1 calc R U . . .
C14 C 0.81758(19) 0.52867(7) 0.6620(2) 0.0489(6) Uani 1 1 d . . . . .
C23 C 0.2930(2) 0.69663(8) 0.82867(19) 0.0486(6) Uani 1 1 d . . . . .
H23 H 0.250924 0.671400 0.804351 0.058 Uiso 1 1 calc R U . . .
C29 C 0.3999(2) 0.90910(8) 0.9672(2) 0.0470(6) Uani 1 1 d . . . . .
H29 H 0.416922 0.907869 1.038697 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5298(2) 0.57878(9) 0.6044(2) 0.0536(7) Uani 1 1 d . . . . .
H8 H 0.486440 0.592642 0.640059 0.064 Uiso 1 1 calc R U . . .
C13 C 0.6372(2) 0.56496(9) 0.6564(2) 0.0551(7) Uani 1 1 d . . . . .
H13 H 0.665520 0.569823 0.727023 0.066 Uiso 1 1 calc R U . . .
C15 C 0.000000 0.84266(11) 0.750000 0.0644(12) Uani 1 2 d S T P . .
H15A H -0.062386 0.861663 0.749134 0.077 Uiso 0.5 1 calc R U P . .
H15B H 0.062385 0.861664 0.750868 0.077 Uiso 0.5 1 calc R U P . .
C16 C 0.0301(2) 0.81532(8) 0.8488(2) 0.0569(7) Uani 1 1 d . . . . .
H16A H 0.040861 0.835059 0.907389 0.068 Uiso 1 1 calc R U . . .
H16B H -0.031234 0.795663 0.847605 0.068 Uiso 1 1 calc R U . . .
C24 C 0.2732(2) 0.84570(9) 0.9574(2) 0.0530(6) Uani 1 1 d . . . . .
H24A H 0.324627 0.837778 1.023708 0.064 Uiso 1 1 calc R U . . .
H24B H 0.209118 0.859577 0.970336 0.064 Uiso 1 1 calc R U . . .
C27 C 0.3598(2) 0.91418(10) 0.7611(2) 0.0634(8) Uani 1 1 d . . . . .
H27 H 0.346402 0.915223 0.689952 0.076 Uiso 1 1 calc R U . . .
C26 C 0.3097(2) 0.88142(10) 0.8014(2) 0.0654(8) Uani 1 1 d . . . . .
H26 H 0.263396 0.860959 0.758009 0.078 Uiso 1 1 calc R U . . .
C22 C 0.4070(2) 0.69692(10) 0.8482(3) 0.0679(8) Uani 1 1 d . . . . .
H22 H 0.442261 0.671253 0.836269 0.082 Uiso 1 1 calc R U . . .
C20 C 0.4242(2) 0.77231(11) 0.9059(2) 0.0670(8) Uani 1 1 d . . . . .
H20 H 0.467014 0.797227 0.931394 0.080 Uiso 1 1 calc R U . . .
C21 C 0.4705(3) 0.73418(12) 0.8849(3) 0.0829(11) Uani 1 1 d . . . . .
H21 H 0.546785 0.733070 0.895507 0.099 Uiso 1 1 calc R U . . .


_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 1.9539(16) 2_556 ?
Co1 O1 1.9539(16) . ?
Co1 N1 2.0359(18) . ?
Co1 N1 2.0360(18) 2_556 ?
Co2 O5 2.0844(19) 4_656 ?
Co2 O5 2.0844(19) 3_455 ?
Co2 N3 2.1053(18) . ?
Co2 N3 2.1053(18) 2_656 ?
Co2 O4 2.2351(18) 4_656 ?
Co2 O4 2.2350(17) 3_455 ?
Co2 C14 2.489(2) 4_656 ?
Co2 C14 2.489(2) 3_455 ?
O1 C1 1.289(3) . ?
O5 C14 1.264(3) . ?
O3 C9 1.381(3) . ?
O3 C5 1.404(2) . ?
O2 C1 1.230(3) . ?
N1 C17 1.322(3) . ?
N1 C18 1.403(3) . ?
O4 C14 1.251(3) . ?
N3 C28 1.327(3) . ?
N3 C27 1.332(3) . ?
N2 C17 1.359(3) . ?
N2 C19 1.386(3) . ?
N2 C24 1.459(3) . ?
C5 C4 1.365(4) . ?
C5 C6 1.371(3) . ?
C2 C7 1.382(3) . ?
C2 C3 1.384(3) . ?
C2 C1 1.507(3) . ?
C7 C6 1.390(3) . ?
C18 C23 1.385(3) . ?
C18 C19 1.390(3) . ?
C12 C11 1.378(4) . ?
C12 C13 1.389(3) . ?
C12 C14 1.500(3) . ?
C9 C8 1.366(4) . ?
C9 C10 1.400(3) . ?
C11 C10 1.385(3) . ?
C4 C3 1.380(3) . ?
C17 C16 1.485(3) . ?
C25 C26 1.373(4) . ?
C25 C29 1.374(3) . ?
C25 C24 1.501(3) . ?
C19 C20 1.390(4) . ?
C28 C29 1.387(3) . ?
C23 C22 1.382(4) . ?
C8 C13 1.392(3) . ?
C15 C16 1.523(3) 2_556 ?
C15 C16 1.523(3) . ?
C27 C26 1.370(3) . ?
C22 C21 1.383(4) . ?
C20 C21 1.357(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 101.58(12) 2_556 . ?
O1 Co1 N1 113.65(8) 2_556 . ?
O1 Co1 N1 106.88(7) . . ?
O1 Co1 N1 106.88(7) 2_556 2_556 ?
O1 Co1 N1 113.65(8) . 2_556 ?
N1 Co1 N1 113.69(11) . 2_556 ?
O5 Co2 O5 161.33(10) 4_656 3_455 ?
O5 Co2 N3 93.42(7) 4_656 . ?
O5 Co2 N3 99.70(7) 3_455 . ?
O5 Co2 N3 99.70(7) 4_656 2_656 ?
O5 Co2 N3 93.42(7) 3_455 2_656 ?
N3 Co2 N3 90.64(11) . 2_656 ?
O5 Co2 O4 60.51(8) 4_656 4_656 ?
O5 Co2 O4 107.25(8) 3_455 4_656 ?
N3 Co2 O4 153.05(8) . 4_656 ?
N3 Co2 O4 87.54(8) 2_656 4_656 ?
O5 Co2 O4 107.25(8) 4_656 3_455 ?
O5 Co2 O4 60.51(8) 3_455 3_455 ?
N3 Co2 O4 87.54(8) . 3_455 ?
N3 Co2 O4 153.05(8) 2_656 3_455 ?
O4 Co2 O4 105.77(11) 4_656 3_455 ?
O5 Co2 C14 30.49(8) 4_656 4_656 ?
O5 Co2 C14 136.41(8) 3_455 4_656 ?
N3 Co2 C14 123.35(9) . 4_656 ?
N3 Co2 C14 92.63(8) 2_656 4_656 ?
O4 Co2 C14 30.09(8) 4_656 4_656 ?
O4 Co2 C14 110.73(8) 3_455 4_656 ?
O5 Co2 C14 136.41(8) 4_656 3_455 ?
O5 Co2 C14 30.49(8) 3_455 3_455 ?
N3 Co2 C14 92.63(8) . 3_455 ?
N3 Co2 C14 123.36(9) 2_656 3_455 ?
O4 Co2 C14 110.73(7) 4_656 3_455 ?
O4 Co2 C14 30.09(8) 3_455 3_455 ?
C14 Co2 C14 129.87(11) 4_656 3_455 ?
C1 O1 Co1 111.21(15) . . ?
C14 O5 Co2 92.73(17) . 3_545 ?
C9 O3 C5 118.21(18) . . ?
C17 N1 C18 106.11(18) . . ?
C17 N1 Co1 127.76(16) . . ?
C18 N1 Co1 125.15(14) . . ?
C14 O4 Co2 86.26(14) . 3_545 ?
C28 N3 C27 116.9(2) . . ?
C28 N3 Co2 122.54(15) . . ?
C27 N3 Co2 120.52(17) . . ?
C17 N2 C19 107.40(18) . . ?
C17 N2 C24 128.2(2) . . ?
C19 N2 C24 123.2(2) . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 O3 117.9(2) . . ?
C6 C5 O3 120.6(2) . . ?
C7 C2 C3 119.16(19) . . ?
C7 C2 C1 121.5(2) . . ?
C3 C2 C1 119.3(2) . . ?
C2 C7 C6 119.9(2) . . ?
C23 C18 C19 120.4(2) . . ?
C23 C18 N1 131.1(2) . . ?
C19 C18 N1 108.5(2) . . ?
C11 C12 C13 118.7(2) . . ?
C11 C12 C14 121.2(2) . . ?
C13 C12 C14 120.0(2) . . ?
C8 C9 O3 124.74(19) . . ?
C8 C9 C10 120.7(2) . . ?
O3 C9 C10 114.6(2) . . ?
C12 C11 C10 121.3(2) . . ?
C5 C6 C7 119.6(2) . . ?
C5 C4 C3 119.1(2) . . ?
C4 C3 C2 120.9(2) . . ?
N1 C17 N2 111.8(2) . . ?
N1 C17 C16 124.0(2) . . ?
N2 C17 C16 123.8(2) . . ?
C11 C10 C9 118.9(2) . . ?
O2 C1 O1 124.1(2) . . ?
O2 C1 C2 120.0(2) . . ?
O1 C1 C2 115.9(2) . . ?
C26 C25 C29 117.9(2) . . ?
C26 C25 C24 123.8(2) . . ?
C29 C25 C24 118.3(2) . . ?
N2 C19 C20 131.7(2) . . ?
N2 C19 C18 106.1(2) . . ?
C20 C19 C18 122.2(3) . . ?
N3 C28 C29 123.5(2) . . ?
O4 C14 O5 120.2(2) . . ?
O4 C14 C12 121.0(2) . . ?
O5 C14 C12 118.8(3) . . ?
O4 C14 Co2 63.65(13) . 3_545 ?
O5 C14 Co2 56.77(12) . 3_545 ?
C12 C14 Co2 172.81(17) . 3_545 ?
C22 C23 C18 116.8(2) . . ?
C25 C29 C28 118.8(2) . . ?
C9 C8 C13 119.5(2) . . ?
C12 C13 C8 120.9(2) . . ?
C16 C15 C16 114.4(3) 2_556 . ?
C17 C16 C15 112.55(18) . . ?
N2 C24 C25 114.5(2) . . ?
N3 C27 C26 123.2(3) . . ?
C27 C26 C25 119.8(2) . . ?
C23 C22 C21 122.1(3) . . ?
C21 C20 C19 116.8(3) . . ?
C20 C21 C22 121.7(3) . . ?

_refine_diff_density_max         0.615
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.058



