# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2132025'
_audit_update_record             
;
2021-12-31 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2021-12-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H19 Cl2 Co N4 O5'
_chemical_formula_sum            'C28 H19 Cl2 Co N4 O5'
_chemical_formula_weight         621.30
_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'
Cl Cl 0.1484 0.1585 '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                   9.0918(7)
_cell_length_b                   11.6305(9)
_cell_length_c                   13.6079(11)
_cell_angle_alpha                74.944(3)
_cell_angle_beta                 89.612(3)
_cell_angle_gamma                67.549(3)
_cell_volume                     1277.31(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.7454
_shelx_estimated_absorpt_T_min   0.5866
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5866
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31152
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_min         1.973
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4418
_reflns_number_total             5229
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+0.7506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0988
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C11(H11), C13(H13), C15(H15),
 C17(H17), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27)
2.b Idealised Me refined as rotating group:
 O1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.74589(3) 0.24212(2) 0.78981(2) 0.02652(10) Uani 1 1 d . . . . .
Cl1 Cl 0.69835(8) 0.97189(5) 0.60879(4) 0.03903(15) Uani 1 1 d . . . . .
Cl2 Cl 0.80763(9) 0.49536(6) 0.98408(4) 0.04699(17) Uani 1 1 d . . . . .
O1 O 0.7319(3) 0.18332(19) 0.94101(13) 0.0616(6) Uani 1 1 d . . . . .
H1A H 0.672198 0.129292 0.953368 0.074 Uiso 1 1 calc R U . . .
H1B H 0.679011 0.257485 0.965832 0.074 Uiso 1 1 calc R U . . .
H1C H 0.837667 0.135141 0.975952 0.074 Uiso 1 1 calc R U . . .
O2 O 0.7435(2) 0.41384(14) 0.80999(12) 0.0378(4) Uani 1 1 d . . . . .
O3 O 0.8071(3) 0.49564(17) 0.65701(13) 0.0490(5) Uani 1 1 d . . . . .
O4 O 0.6860(3) 0.97618(19) 0.93429(14) 0.0647(6) Uani 1 1 d . . . . .
O5 O 0.7567(2) 1.05567(15) 0.78465(12) 0.0424(4) Uani 1 1 d . . . . .
N1 N 0.4949(2) 0.32794(18) 0.73366(14) 0.0323(4) Uani 1 1 d . . . . .
N2 N 0.7455(2) 0.26832(16) 0.63328(12) 0.0252(4) Uani 1 1 d . . . . .
N3 N 0.9944(2) 0.17882(17) 0.76628(13) 0.0301(4) Uani 1 1 d . . . . .
N4 N 0.7397(3) 0.2450(2) 0.12117(14) 0.0377(4) Uani 1 1 d . . . . .
C1 C 0.8845(3) 0.22351(19) 0.59488(15) 0.0271(4) Uani 1 1 d . . . . .
C2 C 0.8687(3) 0.1610(2) 0.29235(17) 0.0348(5) Uani 1 1 d . . . . .
H2 H 0.954949 0.099423 0.338340 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3725(3) 0.3622(3) 0.7899(2) 0.0434(6) Uani 1 1 d . . . . .
H3 H 0.394357 0.346080 0.859935 0.052 Uiso 1 1 calc R U . . .
C4 C 0.7766(2) 0.49669(19) 0.74531(17) 0.0284(4) Uani 1 1 d . . . . .
C5 C 0.8602(3) 0.1606(2) 0.19127(18) 0.0388(5) Uani 1 1 d . . . . .
H5 H 0.943429 0.097824 0.170784 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7720(2) 0.61427(19) 0.77769(16) 0.0274(4) Uani 1 1 d . . . . .
C7 C 0.7637(3) 0.7401(2) 0.89573(16) 0.0326(5) Uani 1 1 d . . . . .
H7 H 0.769246 0.743451 0.963086 0.039 Uiso 1 1 calc R U . . .
C8 C 0.7331(3) 0.84126(19) 0.71745(16) 0.0279(4) Uani 1 1 d . . . . .
C9 C 0.6222(3) 0.3440(2) 0.25143(16) 0.0335(5) Uani 1 1 d . . . . .
H9 H 0.538504 0.409014 0.269336 0.040 Uiso 1 1 calc R U . . .
C10 C 0.4626(3) 0.3518(2) 0.63174(16) 0.0296(4) Uani 1 1 d . . . . .
C11 C 0.3078(3) 0.4106(2) 0.58455(19) 0.0394(5) Uani 1 1 d . . . . .
H11 H 0.288277 0.426639 0.514296 0.047 Uiso 1 1 calc R U . . .
C12 C 0.6068(3) 0.30938(19) 0.57603(16) 0.0274(4) Uani 1 1 d . . . . .
C13 C 0.1819(3) 0.4455(3) 0.6439(2) 0.0479(6) Uani 1 1 d . . . . .
H13 H 0.076688 0.485200 0.613883 0.057 Uiso 1 1 calc R U . . .
C14 C 0.7467(3) 0.2600(2) 0.43246(16) 0.0286(4) Uani 1 1 d . . . . .
C15 C 0.7491(3) 0.7262(2) 0.69847(16) 0.0291(4) Uani 1 1 d . . . . .
H15 H 0.744599 0.722839 0.631056 0.035 Uiso 1 1 calc R U . . .
C16 C 0.7466(3) 0.2546(2) 0.32440(16) 0.0282(4) Uani 1 1 d . . . . .
C17 C 1.1160(3) 0.1377(2) 0.83889(18) 0.0381(5) Uani 1 1 d . . . . .
H17 H 1.092696 0.138828 0.905376 0.046 Uiso 1 1 calc R U . . .
C18 C 1.0275(3) 0.1785(2) 0.66954(16) 0.0284(4) Uani 1 1 d . . . . .
C19 C 0.6237(3) 0.3356(2) 0.15224(17) 0.0385(5) Uani 1 1 d . . . . .
H19 H 0.539317 0.396274 0.104441 0.046 Uiso 1 1 calc R U . . .
C20 C 0.7394(3) 0.85158(19) 0.81680(16) 0.0285(4) Uani 1 1 d . . . . .
C21 C 1.2738(3) 0.0939(3) 0.8196(2) 0.0460(6) Uani 1 1 d . . . . .
H21 H 1.355759 0.064489 0.871929 0.055 Uiso 1 1 calc R U . . .
C22 C 0.8895(3) 0.2183(2) 0.49385(16) 0.0300(4) Uani 1 1 d . . . . .
H22 H 0.987152 0.187269 0.467553 0.036 Uiso 1 1 calc R U . . .
C23 C 1.1833(3) 0.1364(2) 0.64447(18) 0.0404(5) Uani 1 1 d . . . . .
H23 H 1.204446 0.136044 0.577562 0.048 Uiso 1 1 calc R U . . .
C24 C 0.6029(3) 0.3073(2) 0.47474(16) 0.0299(4) Uani 1 1 d . . . . .
H24 H 0.505654 0.337017 0.435407 0.036 Uiso 1 1 calc R U . . .
C25 C 1.3070(3) 0.0948(3) 0.7205(2) 0.0486(6) Uani 1 1 d . . . . .
H25 H 1.412369 0.067431 0.704802 0.058 Uiso 1 1 calc R U . . .
C26 C 0.7797(3) 0.6243(2) 0.87709(16) 0.0302(5) Uani 1 1 d . . . . .
C27 C 0.2147(3) 0.4206(3) 0.7477(2) 0.0502(7) Uani 1 1 d . . . . .
H27 H 0.132105 0.442724 0.788795 0.060 Uiso 1 1 calc R U . . .
C28 C 0.7257(3) 0.9721(2) 0.84763(16) 0.0296(4) 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 O1 2.0123(17) . ?
Co1 O2 2.0774(15) . ?
Co1 O5 2.1526(15) 1_545 ?
Co1 N1 2.1623(19) . ?
Co1 N2 2.0718(17) . ?
Co1 N3 2.1427(19) . ?
Cl1 C8 1.751(2) . ?
Cl2 C26 1.736(2) . ?
O1 H1A 0.9600 . ?
O1 H1B 0.9600 . ?
O1 H1C 0.9600 . ?
O2 C4 1.254(3) . ?
O3 C4 1.233(3) . ?
O4 C28 1.238(3) . ?
O5 C28 1.238(3) . ?
N1 C3 1.338(3) . ?
N1 C10 1.353(3) . ?
N2 C1 1.331(3) . ?
N2 C12 1.336(3) . ?
N3 C17 1.339(3) . ?
N3 C18 1.349(3) . ?
N4 C5 1.334(3) . ?
N4 C19 1.333(3) . ?
C1 C18 1.489(3) . ?
C1 C22 1.391(3) . ?
C2 H2 0.9300 . ?
C2 C5 1.379(3) . ?
C2 C16 1.387(3) . ?
C3 H3 0.9300 . ?
C3 C27 1.383(4) . ?
C4 C6 1.528(3) . ?
C5 H5 0.9300 . ?
C6 C15 1.402(3) . ?
C6 C26 1.392(3) . ?
C7 H7 0.9300 . ?
C7 C20 1.395(3) . ?
C7 C26 1.388(3) . ?
C8 C15 1.382(3) . ?
C8 C20 1.391(3) . ?
C9 H9 0.9300 . ?
C9 C16 1.388(3) . ?
C9 C19 1.378(3) . ?
C10 C11 1.382(3) . ?
C10 C12 1.492(3) . ?
C11 H11 0.9300 . ?
C11 C13 1.390(4) . ?
C12 C24 1.386(3) . ?
C13 H13 0.9300 . ?
C13 C27 1.376(4) . ?
C14 C16 1.488(3) . ?
C14 C22 1.393(3) . ?
C14 C24 1.395(3) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C17 C21 1.376(4) . ?
C18 C23 1.383(3) . ?
C19 H19 0.9300 . ?
C20 C28 1.525(3) . ?
C21 H21 0.9300 . ?
C21 C25 1.378(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C25 1.381(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C27 H27 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
O1 Co1 O2 88.24(7) . . ?
O1 Co1 O5 86.54(7) . 1_545 ?
O1 Co1 N1 100.30(9) . . ?
O1 Co1 N2 166.96(7) . . ?
O1 Co1 N3 107.59(9) . . ?
O2 Co1 O5 174.36(6) . 1_545 ?
O2 Co1 N1 93.12(7) . . ?
O2 Co1 N3 91.20(7) . . ?
O5 Co1 N1 89.93(7) 1_545 . ?
N2 Co1 O2 104.32(6) . . ?
N2 Co1 O5 81.03(6) . 1_545 ?
N2 Co1 N1 75.88(7) . . ?
N2 Co1 N3 76.14(7) . . ?
N3 Co1 O5 88.32(7) . 1_545 ?
N3 Co1 N1 151.89(7) . . ?
Co1 O1 H1A 109.5 . . ?
Co1 O1 H1B 109.5 . . ?
Co1 O1 H1C 109.5 . . ?
H1A O1 H1B 109.5 . . ?
H1A O1 H1C 109.5 . . ?
H1B O1 H1C 109.5 . . ?
C4 O2 Co1 125.46(14) . . ?
C28 O5 Co1 131.15(14) . 1_565 ?
C3 N1 Co1 125.85(17) . . ?
C3 N1 C10 118.6(2) . . ?
C10 N1 Co1 115.56(14) . . ?
C1 N2 Co1 118.76(14) . . ?
C1 N2 C12 120.99(17) . . ?
C12 N2 Co1 119.29(14) . . ?
C17 N3 Co1 125.68(16) . . ?
C17 N3 C18 118.7(2) . . ?
C18 N3 Co1 115.57(14) . . ?
C19 N4 C5 116.72(19) . . ?
N2 C1 C18 114.15(18) . . ?
N2 C1 C22 120.91(19) . . ?
C22 C1 C18 124.92(19) . . ?
C5 C2 H2 120.5 . . ?
C5 C2 C16 119.0(2) . . ?
C16 C2 H2 120.5 . . ?
N1 C3 H3 118.8 . . ?
N1 C3 C27 122.5(2) . . ?
C27 C3 H3 118.8 . . ?
O2 C4 C6 116.61(19) . . ?
O3 C4 O2 126.86(19) . . ?
O3 C4 C6 116.48(19) . . ?
N4 C5 C2 123.9(2) . . ?
N4 C5 H5 118.0 . . ?
C2 C5 H5 118.0 . . ?
C15 C6 C4 116.31(18) . . ?
C26 C6 C4 127.02(19) . . ?
C26 C6 C15 116.58(18) . . ?
C20 C7 H7 118.9 . . ?
C26 C7 H7 118.9 . . ?
C26 C7 C20 122.2(2) . . ?
C15 C8 Cl1 115.46(16) . . ?
C15 C8 C20 121.38(19) . . ?
C20 C8 Cl1 123.13(15) . . ?
C16 C9 H9 120.2 . . ?
C19 C9 H9 120.2 . . ?
C19 C9 C16 119.5(2) . . ?
N1 C10 C11 122.0(2) . . ?
N1 C10 C12 114.47(19) . . ?
C11 C10 C12 123.6(2) . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C13 118.8(2) . . ?
C13 C11 H11 120.6 . . ?
N2 C12 C10 114.19(18) . . ?
N2 C12 C24 121.15(19) . . ?
C24 C12 C10 124.6(2) . . ?
C11 C13 H13 120.4 . . ?
C27 C13 C11 119.2(2) . . ?
C27 C13 H13 120.4 . . ?
C22 C14 C16 121.10(19) . . ?
C22 C14 C24 118.37(19) . . ?
C24 C14 C16 120.52(19) . . ?
C6 C15 H15 119.0 . . ?
C8 C15 C6 122.0(2) . . ?
C8 C15 H15 119.0 . . ?
C2 C16 C9 117.3(2) . . ?
C2 C16 C14 122.02(19) . . ?
C9 C16 C14 120.67(19) . . ?
N3 C17 H17 118.5 . . ?
N3 C17 C21 123.0(2) . . ?
C21 C17 H17 118.5 . . ?
N3 C18 C1 114.65(19) . . ?
N3 C18 C23 121.4(2) . . ?
C23 C18 C1 123.90(19) . . ?
N4 C19 C9 123.5(2) . . ?
N4 C19 H19 118.3 . . ?
C9 C19 H19 118.3 . . ?
C7 C20 C28 116.97(18) . . ?
C8 C20 C7 116.68(18) . . ?
C8 C20 C28 126.34(18) . . ?
C17 C21 H21 121.0 . . ?
C17 C21 C25 118.1(2) . . ?
C25 C21 H21 121.0 . . ?
C1 C22 C14 119.4(2) . . ?
C1 C22 H22 120.3 . . ?
C14 C22 H22 120.3 . . ?
C18 C23 H23 120.6 . . ?
C25 C23 C18 118.9(2) . . ?
C25 C23 H23 120.6 . . ?
C12 C24 C14 119.2(2) . . ?
C12 C24 H24 120.4 . . ?
C14 C24 H24 120.4 . . ?
C21 C25 C23 119.9(2) . . ?
C21 C25 H25 120.1 . . ?
C23 C25 H25 120.1 . . ?
C6 C26 Cl2 122.66(16) . . ?
C7 C26 Cl2 116.20(17) . . ?
C7 C26 C6 121.14(19) . . ?
C3 C27 H27 120.5 . . ?
C13 C27 C3 119.0(2) . . ?
C13 C27 H27 120.5 . . ?
O4 C28 C20 116.54(19) . . ?
O5 C28 O4 126.1(2) . . ?
O5 C28 C20 117.36(19) . . ?

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 C4 O3 4.6(3) . . . . ?
Co1 O2 C4 C6 -178.19(13) . . . . ?
Co1 O5 C28 O4 -3.6(4) 1_565 . . . ?
Co1 O5 C28 C20 177.27(15) 1_565 . . . ?
Co1 N1 C3 C27 177.8(2) . . . . ?
Co1 N1 C10 C11 -177.61(17) . . . . ?
Co1 N1 C10 C12 2.4(2) . . . . ?
Co1 N2 C1 C18 -9.8(2) . . . . ?
Co1 N2 C1 C22 168.78(15) . . . . ?
Co1 N2 C12 C10 9.2(2) . . . . ?
Co1 N2 C12 C24 -168.91(15) . . . . ?
Co1 N3 C17 C21 177.64(19) . . . . ?
Co1 N3 C18 C1 0.5(2) . . . . ?
Co1 N3 C18 C23 -178.16(17) . . . . ?
Cl1 C8 C15 C6 -177.84(17) . . . . ?
Cl1 C8 C20 C7 178.27(17) . . . . ?
Cl1 C8 C20 C28 -3.0(3) . . . . ?
O2 C4 C6 C15 -156.9(2) . . . . ?
O2 C4 C6 C26 19.5(3) . . . . ?
O3 C4 C6 C15 20.6(3) . . . . ?
O3 C4 C6 C26 -163.0(2) . . . . ?
N1 C3 C27 C13 -0.5(4) . . . . ?
N1 C10 C11 C13 -0.4(3) . . . . ?
N1 C10 C12 N2 -7.4(3) . . . . ?
N1 C10 C12 C24 170.66(19) . . . . ?
N2 C1 C18 N3 5.9(3) . . . . ?
N2 C1 C18 C23 -175.5(2) . . . . ?
N2 C1 C22 C14 -0.3(3) . . . . ?
N2 C12 C24 C14 0.7(3) . . . . ?
N3 C17 C21 C25 1.1(4) . . . . ?
N3 C18 C23 C25 -0.5(4) . . . . ?
C1 N2 C12 C10 177.79(17) . . . . ?
C1 N2 C12 C24 -0.3(3) . . . . ?
C1 C18 C23 C25 -179.0(2) . . . . ?
C3 N1 C10 C11 0.3(3) . . . . ?
C3 N1 C10 C12 -179.65(19) . . . . ?
C4 C6 C15 C8 176.06(19) . . . . ?
C4 C6 C26 Cl2 3.6(3) . . . . ?
C4 C6 C26 C7 -175.7(2) . . . . ?
C5 N4 C19 C9 -1.0(4) . . . . ?
C5 C2 C16 C9 -0.4(3) . . . . ?
C5 C2 C16 C14 179.2(2) . . . . ?
C7 C20 C28 O4 -22.4(3) . . . . ?
C7 C20 C28 O5 156.8(2) . . . . ?
C8 C20 C28 O4 158.9(2) . . . . ?
C8 C20 C28 O5 -21.9(3) . . . . ?
C10 N1 C3 C27 0.1(4) . . . . ?
C10 C11 C13 C27 0.0(4) . . . . ?
C10 C12 C24 C14 -177.18(19) . . . . ?
C11 C10 C12 N2 172.7(2) . . . . ?
C11 C10 C12 C24 -9.3(3) . . . . ?
C11 C13 C27 C3 0.4(4) . . . . ?
C12 N2 C1 C18 -178.45(17) . . . . ?
C12 N2 C1 C22 0.1(3) . . . . ?
C12 C10 C11 C13 179.6(2) . . . . ?
C15 C6 C26 Cl2 -179.98(16) . . . . ?
C15 C6 C26 C7 0.7(3) . . . . ?
C15 C8 C20 C7 0.4(3) . . . . ?
C15 C8 C20 C28 179.1(2) . . . . ?
C16 C2 C5 N4 -0.6(4) . . . . ?
C16 C9 C19 N4 0.0(4) . . . . ?
C16 C14 C22 C1 -179.25(19) . . . . ?
C16 C14 C24 C12 179.06(19) . . . . ?
C17 N3 C18 C1 178.88(19) . . . . ?
C17 N3 C18 C23 0.2(3) . . . . ?
C17 C21 C25 C23 -1.3(4) . . . . ?
C18 N3 C17 C21 -0.6(3) . . . . ?
C18 C1 C22 C14 178.06(19) . . . . ?
C18 C23 C25 C21 1.0(4) . . . . ?
C19 N4 C5 C2 1.3(4) . . . . ?
C19 C9 C16 C2 0.7(3) . . . . ?
C19 C9 C16 C14 -179.0(2) . . . . ?
C20 C7 C26 Cl2 -179.50(18) . . . . ?
C20 C7 C26 C6 -0.1(4) . . . . ?
C20 C8 C15 C6 0.2(3) . . . . ?
C22 C1 C18 N3 -172.65(19) . . . . ?
C22 C1 C18 C23 6.0(3) . . . . ?
C22 C14 C16 C2 30.4(3) . . . . ?
C22 C14 C16 C9 -149.9(2) . . . . ?
C22 C14 C24 C12 -0.9(3) . . . . ?
C24 C14 C16 C2 -149.6(2) . . . . ?
C24 C14 C16 C9 30.1(3) . . . . ?
C24 C14 C22 C1 0.7(3) . . . . ?
C26 C6 C15 C8 -0.7(3) . . . . ?
C26 C7 C20 C8 -0.4(3) . . . . ?
C26 C7 C20 C28 -179.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_1                   
;
PROBLEM: D-H Bond Without Acceptor  O1 --H1C 
RESPONSE: It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power.
;
# end Validation Reply Form

####################################################################### 
# 
# 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 2132026'
_audit_update_record             
;
2021-12-31 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2021-12-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H21 Co N4 O4'
_chemical_formula_sum            'C32 H21 Co N4 O4'
_chemical_formula_weight         584.46
_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                   8.4750(6)
_cell_length_b                   11.1720(8)
_cell_length_c                   13.5758(10)
_cell_angle_alpha                101.581(3)
_cell_angle_beta                 91.522(3)
_cell_angle_gamma                100.108(2)
_cell_volume                     1237.13(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8764
_cell_measurement_temperature    189.98
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.7456
_shelx_estimated_absorpt_T_min   0.5441
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5441
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17055
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.610
_diffrn_reflns_theta_min         2.174
_diffrn_ambient_temperature      189.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.05759999999999999
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4374
_reflns_number_total             5687
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5687
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1350P)²+0.4655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2163
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C2(H2), C5(H5), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C20(H20), C21(H21), C23(H23), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.28201(5) 0.76824(4) 0.65584(3) 0.02605(19) Uani 1 1 d . . . . .
O1 O 0.2158(3) 0.9338(2) 0.6963(2) 0.0393(6) Uani 1 1 d . . . . .
O2 O 0.3701(3) 0.7544(2) 0.79706(19) 0.0332(6) Uani 1 1 d . . . . .
O3 O 0.3424(3) 0.5867(2) 0.6771(2) 0.0324(6) Uani 1 1 d . . . . .
O4 O 0.4293(3) 1.0673(3) 0.7789(2) 0.0420(7) Uani 1 1 d . . . . .
N1 N 0.0358(3) 0.6761(3) 0.6398(2) 0.0261(6) Uani 1 1 d . . . . .
N2 N 0.2228(3) 0.7415(2) 0.5047(2) 0.0236(6) Uani 1 1 d . . . . .
N3 N 0.5080(3) 0.8264(3) 0.5941(2) 0.0288(6) Uani 1 1 d . . . . .
N4 N 0.0142(4) 0.6838(4) -0.0125(3) 0.0506(10) Uani 1 1 d . . . . .
H4 H -0.011140 0.675370 -0.077159 0.061 Uiso 1 1 calc R U . . .
C1 C -0.0351(4) 0.6531(3) 0.5472(3) 0.0223(6) Uani 1 1 d . . . . .
C2 C 0.0450(5) 0.9595(4) 0.8652(4) 0.0464(10) Uani 1 1 d . . . . .
H2 H -0.008682 0.916615 0.802390 0.056 Uiso 1 1 calc R U . . .
C3 C 0.2949(5) 1.0099(4) 0.7748(4) 0.0451(10) Uani 1 1 d . . . . .
C4 C 0.3772(4) 0.6405(3) 0.7674(3) 0.0248(7) Uani 1 1 d . . . . .
C5 C 0.6280(4) 0.8767(4) 0.4460(3) 0.0368(9) Uani 1 1 d . . . . .
H5 H 0.617591 0.877830 0.376347 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4970(4) 0.8289(3) 0.4958(3) 0.0261(7) Uani 1 1 d . . . . .
C7 C -0.0715(5) 0.6164(5) 0.0439(3) 0.0518(12) Uani 1 1 d . . . . .
H7 H -0.164812 0.559673 0.013105 0.062 Uiso 1 1 calc R U . . .
C8 C 0.0713(4) 0.6917(3) 0.4683(3) 0.0229(6) Uani 1 1 d . . . . .
C9 C 0.7865(4) 0.9207(4) 0.6020(3) 0.0357(8) Uani 1 1 d . . . . .
H9 H 0.885896 0.951380 0.640372 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4255(4) 0.5699(3) 0.8425(3) 0.0245(7) Uani 1 1 d . . . . .
C11 C 0.7739(4) 0.9224(4) 0.5014(3) 0.0409(9) Uani 1 1 d . . . . .
H11 H 0.865331 0.955001 0.469489 0.049 Uiso 1 1 calc R U . . .
C12 C 0.0264(4) 0.6802(3) 0.3678(3) 0.0252(7) Uani 1 1 d . . . . .
H12 H -0.081045 0.644972 0.342995 0.030 Uiso 1 1 calc R U . . .
C13 C 0.1409(5) 0.7653(4) 0.0343(3) 0.0455(10) Uani 1 1 d . . . . .
H13 H 0.205119 0.814280 -0.004712 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2979(4) 0.7702(3) 0.3420(3) 0.0260(7) Uani 1 1 d . . . . .
H14 H 0.378468 0.797345 0.299902 0.031 Uiso 1 1 calc R U . . .
C15 C 0.2855(6) 1.0743(4) 0.9647(4) 0.0504(11) Uani 1 1 d . . . . .
H15 H 0.396660 1.109158 0.968060 0.061 Uiso 1 1 calc R U . . .
C16 C 0.4550(4) 0.6282(3) 0.9415(3) 0.0260(7) Uani 1 1 d . . . . .
H16 H 0.448518 0.713698 0.960844 0.031 Uiso 1 1 calc R U . . .
C17 C 0.0959(4) 0.7096(3) 0.1940(3) 0.0299(7) Uani 1 1 d . . . . .
C18 C 0.4951(4) 0.5642(3) 1.0160(3) 0.0245(7) Uani 1 1 d . . . . .
C20 C 0.4754(4) 0.3779(3) 0.8812(3) 0.0277(7) Uani 1 1 d . . . . .
H20 H 0.482475 0.292761 0.860004 0.033 Uiso 1 1 calc R U . . .
C21 C -0.2117(4) 0.5906(3) 0.7009(3) 0.0352(8) Uani 1 1 d . . . . .
H21 H -0.270841 0.571446 0.755994 0.042 Uiso 1 1 calc R U . . .
C22 C 0.1398(4) 0.7206(3) 0.3024(3) 0.0258(7) Uani 1 1 d . . . . .
C23 C -0.0338(5) 0.6233(4) 0.1446(3) 0.0437(10) Uani 1 1 d . . . . .
H23 H -0.096764 0.568848 0.179998 0.052 Uiso 1 1 calc R U . . .
C24 C 0.3346(4) 0.7788(3) 0.4437(3) 0.0246(7) Uani 1 1 d . . . . .
C25 C 0.1859(5) 0.7835(4) 0.1364(3) 0.0381(9) Uani 1 1 d . . . . .
H25 H 0.275774 0.844916 0.166135 0.046 Uiso 1 1 calc R U . . .
C26 C 0.4363(4) 0.4436(3) 0.8115(3) 0.0267(7) Uani 1 1 d . . . . .
H26 H 0.416659 0.403861 0.742446 0.032 Uiso 1 1 calc R U . . .
C27 C -0.0398(5) 0.9682(4) 0.9533(4) 0.0468(10) Uani 1 1 d . . . . .
C28 C -0.1943(4) 0.5951(3) 0.5263(3) 0.0286(7) Uani 1 1 d . . . . .
H28 H -0.241616 0.576594 0.459473 0.034 Uiso 1 1 calc R U . . .
C29 C 0.2072(6) 1.0840(4) 1.0496(4) 0.0526(11) Uani 1 1 d . . . . .
H29 H 0.263034 1.125802 1.112041 0.063 Uiso 1 1 calc R U . . .
C30 C -0.0495(4) 0.6461(3) 0.7157(3) 0.0314(8) Uani 1 1 d . . . . .
H30 H 0.001623 0.662975 0.781404 0.038 Uiso 1 1 calc R U . . .
C31 C 0.2059(5) 1.0128(4) 0.8691(4) 0.0462(10) Uani 1 1 d . . . . .
C32 C 0.6498(4) 0.8727(4) 0.6468(3) 0.0354(8) Uani 1 1 d . . . . .
H32 H 0.657075 0.872707 0.716729 0.042 Uiso 1 1 calc R U . . .
C33 C -0.2837(4) 0.5644(3) 0.6058(3) 0.0331(8) Uani 1 1 d . . . . .
H33 H -0.393591 0.525691 0.593808 0.040 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 2.003(3) . ?
Co1 O2 2.083(2) . ?
Co1 O3 2.247(2) . ?
Co1 N1 2.143(3) . ?
Co1 N2 2.048(3) . ?
Co1 N3 2.159(3) . ?
O1 C3 1.306(6) . ?
O2 C4 1.269(4) . ?
O3 C4 1.254(4) . ?
O4 C3 1.199(5) . ?
N1 C1 1.336(4) . ?
N1 C30 1.338(4) . ?
N2 C8 1.345(4) . ?
N2 C24 1.341(4) . ?
N3 C6 1.341(5) . ?
N3 C32 1.345(5) . ?
N4 H4 0.8800 . ?
N4 C7 1.323(6) . ?
N4 C13 1.332(6) . ?
C1 C8 1.499(4) . ?
C1 C28 1.385(4) . ?
C2 H2 0.9500 . ?
C2 C27 1.408(7) . ?
C2 C31 1.383(6) . ?
C3 C31 1.501(6) . ?
C4 C10 1.497(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(4) . ?
C5 C11 1.390(5) . ?
C6 C24 1.493(4) . ?
C7 H7 0.9500 . ?
C7 C23 1.379(6) . ?
C8 C12 1.381(5) . ?
C9 H9 0.9500 . ?
C9 C11 1.372(6) . ?
C9 C32 1.396(5) . ?
C10 C16 1.366(5) . ?
C10 C26 1.409(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C22 1.404(4) . ?
C13 H13 0.9500 . ?
C13 C25 1.393(6) . ?
C14 H14 0.9500 . ?
C14 C22 1.405(5) . ?
C14 C24 1.387(5) . ?
C15 H15 0.9500 . ?
C15 C29 1.341(7) . ?
C15 C31 1.429(7) . ?
C16 H16 0.9500 . ?
C16 C18 1.417(4) . ?
C17 C22 1.484(5) . ?
C17 C23 1.385(6) . ?
C17 C25 1.395(5) . ?
C18 C18 1.431(6) 2_667 ?
C18 C20 1.410(5) 2_667 ?
C20 H20 0.9500 . ?
C20 C26 1.376(4) . ?
C21 H21 0.9500 . ?
C21 C30 1.396(5) . ?
C21 C33 1.368(6) . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C27 1.411(10) 2_577 ?
C27 C29 1.433(6) 2_577 ?
C28 H28 0.9500 . ?
C28 C33 1.400(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?

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 O2 98.08(11) . . ?
O1 Co1 O3 156.67(11) . . ?
O1 Co1 N1 90.74(11) . . ?
O1 Co1 N2 96.89(11) . . ?
O1 Co1 N3 99.21(11) . . ?
O2 Co1 O3 60.77(10) . . ?
O2 Co1 N1 106.10(11) . . ?
O2 Co1 N3 98.54(11) . . ?
N1 Co1 O3 86.45(10) . . ?
N1 Co1 N3 151.84(12) . . ?
N2 Co1 O2 164.82(11) . . ?
N2 Co1 O3 104.88(10) . . ?
N2 Co1 N1 76.20(11) . . ?
N2 Co1 N3 76.48(11) . . ?
N3 Co1 O3 94.01(10) . . ?
C3 O1 Co1 116.4(3) . . ?
C4 O2 Co1 92.6(2) . . ?
C4 O3 Co1 85.62(19) . . ?
C1 N1 Co1 115.8(2) . . ?
C1 N1 C30 119.6(3) . . ?
C30 N1 Co1 124.6(2) . . ?
C8 N2 Co1 119.9(2) . . ?
C24 N2 Co1 119.4(2) . . ?
C24 N2 C8 120.6(3) . . ?
C6 N3 Co1 114.5(2) . . ?
C6 N3 C32 118.9(3) . . ?
C32 N3 Co1 126.1(3) . . ?
C7 N4 H4 122.0 . . ?
C7 N4 C13 116.1(4) . . ?
C13 N4 H4 122.0 . . ?
N1 C1 C8 115.0(3) . . ?
N1 C1 C28 121.9(3) . . ?
C28 C1 C8 123.1(3) . . ?
C27 C2 H2 119.7 . . ?
C31 C2 H2 119.7 . . ?
C31 C2 C27 120.6(5) . . ?
O1 C3 C31 113.1(4) . . ?
O4 C3 O1 127.0(4) . . ?
O4 C3 C31 119.7(4) . . ?
O2 C4 C10 118.9(3) . . ?
O3 C4 O2 120.9(3) . . ?
O3 C4 C10 120.2(3) . . ?
C6 C5 H5 121.0 . . ?
C11 C5 H5 121.0 . . ?
C11 C5 C6 118.0(4) . . ?
N3 C6 C5 122.3(3) . . ?
N3 C6 C24 115.4(3) . . ?
C5 C6 C24 122.3(3) . . ?
N4 C7 H7 117.9 . . ?
N4 C7 C23 124.2(4) . . ?
C23 C7 H7 117.9 . . ?
N2 C8 C1 112.9(3) . . ?
N2 C8 C12 120.8(3) . . ?
C12 C8 C1 126.2(3) . . ?
C11 C9 H9 120.8 . . ?
C11 C9 C32 118.5(3) . . ?
C32 C9 H9 120.8 . . ?
C16 C10 C4 119.5(3) . . ?
C16 C10 C26 120.4(3) . . ?
C26 C10 C4 120.1(3) . . ?
C5 C11 H11 119.9 . . ?
C9 C11 C5 120.2(3) . . ?
C9 C11 H11 119.9 . . ?
C8 C12 H12 120.0 . . ?
C8 C12 C22 119.9(3) . . ?
C22 C12 H12 120.0 . . ?
N4 C13 H13 117.7 . . ?
N4 C13 C25 124.5(4) . . ?
C25 C13 H13 117.7 . . ?
C22 C14 H14 120.5 . . ?
C24 C14 H14 120.5 . . ?
C24 C14 C22 118.9(3) . . ?
C29 C15 H15 119.2 . . ?
C29 C15 C31 121.6(4) . . ?
C31 C15 H15 119.2 . . ?
C10 C16 H16 119.2 . . ?
C10 C16 C18 121.6(3) . . ?
C18 C16 H16 119.2 . . ?
C23 C17 C22 121.6(3) . . ?
C23 C17 C25 116.8(4) . . ?
C25 C17 C22 121.5(3) . . ?
C16 C18 C18 117.6(4) . 2_667 ?
C20 C18 C16 122.6(3) 2_667 . ?
C20 C18 C18 119.8(4) 2_667 2_667 ?
C18 C20 H20 119.7 2_667 . ?
C26 C20 C18 120.6(3) . 2_667 ?
C26 C20 H20 119.7 . . ?
C30 C21 H21 120.6 . . ?
C33 C21 H21 120.6 . . ?
C33 C21 C30 118.8(3) . . ?
C12 C22 C14 118.1(3) . . ?
C12 C22 C17 121.4(3) . . ?
C14 C22 C17 120.6(3) . . ?
C7 C23 C17 119.9(4) . . ?
C7 C23 H23 120.1 . . ?
C17 C23 H23 120.1 . . ?
N2 C24 C6 113.6(3) . . ?
N2 C24 C14 121.7(3) . . ?
C14 C24 C6 124.7(3) . . ?
C13 C25 C17 118.4(4) . . ?
C13 C25 H25 120.8 . . ?
C17 C25 H25 120.8 . . ?
C10 C26 H26 120.0 . . ?
C20 C26 C10 120.0(3) . . ?
C20 C26 H26 120.0 . . ?
C2 C27 C27 119.7(5) . 2_577 ?
C2 C27 C29 121.4(5) . 2_577 ?
C27 C27 C29 118.8(6) 2_577 2_577 ?
C1 C28 H28 120.8 . . ?
C1 C28 C33 118.5(3) . . ?
C33 C28 H28 120.8 . . ?
C15 C29 C27 120.3(5) . 2_577 ?
C15 C29 H29 119.8 . . ?
C27 C29 H29 119.8 2_577 . ?
N1 C30 C21 121.8(3) . . ?
N1 C30 H30 119.1 . . ?
C21 C30 H30 119.1 . . ?
C2 C31 C3 121.0(4) . . ?
C2 C31 C15 118.8(4) . . ?
C15 C31 C3 120.2(4) . . ?
N3 C32 C9 122.1(4) . . ?
N3 C32 H32 118.9 . . ?
C9 C32 H32 118.9 . . ?
C21 C33 C28 119.4(3) . . ?
C21 C33 H33 120.3 . . ?
C28 C33 H33 120.3 . . ?

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 O1 C3 O4 73.8(5) . . . . ?
Co1 O1 C3 C31 -100.8(4) . . . . ?
Co1 O2 C4 O3 3.2(3) . . . . ?
Co1 O2 C4 C10 -175.8(2) . . . . ?
Co1 O3 C4 O2 -3.0(3) . . . . ?
Co1 O3 C4 C10 176.0(3) . . . . ?
Co1 N1 C1 C8 2.1(3) . . . . ?
Co1 N1 C1 C28 -179.4(2) . . . . ?
Co1 N1 C30 C21 177.3(3) . . . . ?
Co1 N2 C8 C1 -4.1(3) . . . . ?
Co1 N2 C8 C12 175.8(2) . . . . ?
Co1 N2 C24 C6 4.2(4) . . . . ?
Co1 N2 C24 C14 -175.8(2) . . . . ?
Co1 N3 C6 C5 173.0(3) . . . . ?
Co1 N3 C6 C24 -6.1(4) . . . . ?
Co1 N3 C32 C9 -172.8(3) . . . . ?
O1 C3 C31 C2 -12.5(6) . . . . ?
O1 C3 C31 C15 169.3(4) . . . . ?
O2 C4 C10 C16 2.4(4) . . . . ?
O2 C4 C10 C26 -179.2(3) . . . . ?
O3 C4 C10 C16 -176.7(3) . . . . ?
O3 C4 C10 C26 1.8(4) . . . . ?
O4 C3 C31 C2 172.5(4) . . . . ?
O4 C3 C31 C15 -5.7(7) . . . . ?
N1 C1 C8 N2 1.1(4) . . . . ?
N1 C1 C8 C12 -178.8(3) . . . . ?
N1 C1 C28 C33 2.4(5) . . . . ?
N2 C8 C12 C22 0.1(5) . . . . ?
N3 C6 C24 N2 1.6(4) . . . . ?
N3 C6 C24 C14 -178.5(3) . . . . ?
N4 C7 C23 C17 3.7(8) . . . . ?
N4 C13 C25 C17 2.0(7) . . . . ?
C1 N1 C30 C21 0.2(5) . . . . ?
C1 C8 C12 C22 -180.0(3) . . . . ?
C1 C28 C33 C21 -0.9(5) . . . . ?
C4 C10 C16 C18 177.6(3) . . . . ?
C4 C10 C26 C20 -177.8(3) . . . . ?
C5 C6 C24 N2 -177.6(3) . . . . ?
C5 C6 C24 C14 2.4(5) . . . . ?
C6 N3 C32 C9 -1.4(6) . . . . ?
C6 C5 C11 C9 -0.4(6) . . . . ?
C7 N4 C13 C25 -0.6(7) . . . . ?
C8 N2 C24 C6 -178.6(3) . . . . ?
C8 N2 C24 C14 1.5(5) . . . . ?
C8 C1 C28 C33 -179.1(3) . . . . ?
C8 C12 C22 C14 1.1(5) . . . . ?
C8 C12 C22 C17 180.0(3) . . . . ?
C10 C16 C18 C18 0.5(6) . . . 2_667 ?
C10 C16 C18 C20 -179.4(3) . . . 2_667 ?
C11 C5 C6 N3 0.2(6) . . . . ?
C11 C5 C6 C24 179.3(3) . . . . ?
C11 C9 C32 N3 1.2(6) . . . . ?
C13 N4 C7 C23 -2.2(7) . . . . ?
C16 C10 C26 C20 0.6(5) . . . . ?
C18 C20 C26 C10 0.0(5) 2_667 . . . ?
C22 C14 C24 N2 -0.3(5) . . . . ?
C22 C14 C24 C6 179.8(3) . . . . ?
C22 C17 C23 C7 179.6(4) . . . . ?
C22 C17 C25 C13 177.8(4) . . . . ?
C23 C17 C22 C12 -23.4(5) . . . . ?
C23 C17 C22 C14 155.4(4) . . . . ?
C23 C17 C25 C13 -0.5(6) . . . . ?
C24 N2 C8 C1 178.7(3) . . . . ?
C24 N2 C8 C12 -1.4(5) . . . . ?
C24 C14 C22 C12 -1.0(5) . . . . ?
C24 C14 C22 C17 -179.9(3) . . . . ?
C25 C17 C22 C12 158.3(3) . . . . ?
C25 C17 C22 C14 -22.8(5) . . . . ?
C25 C17 C23 C7 -2.1(6) . . . . ?
C26 C10 C16 C18 -0.8(5) . . . . ?
C27 C2 C31 C3 -176.7(4) . . . . ?
C27 C2 C31 C15 1.5(6) . . . . ?
C28 C1 C8 N2 -177.4(3) . . . . ?
C28 C1 C8 C12 2.7(5) . . . . ?
C29 C15 C31 C2 -1.7(7) . . . . ?
C29 C15 C31 C3 176.6(4) . . . . ?
C30 N1 C1 C8 179.4(3) . . . . ?
C30 N1 C1 C28 -2.1(5) . . . . ?
C30 C21 C33 C28 -0.8(5) . . . . ?
C31 C2 C27 C27 -0.1(8) . . . 2_577 ?
C31 C2 C27 C29 178.6(4) . . . 2_577 ?
C31 C15 C29 C27 0.3(7) . . . 2_577 ?
C32 N3 C6 C5 0.7(5) . . . . ?
C32 N3 C6 C24 -178.5(3) . . . . ?
C32 C9 C11 C5 -0.3(6) . . . . ?
C33 C21 C30 N1 1.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT415_2                   
;
PROBLEM: Short Inter D-H..H-X       H4       ..H30 
RESPONSE: It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power.
;

_vrf_PLAT420_2                   
;
PROBLEM: D-H Bond Without Acceptor  O1 --H1C 
RESPONSE: It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power.
;
# end Validation Reply Form
