# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2346803'
loop_
_audit_author_name
_audit_author_address
'Xiaoqing Xin'
;Nanjing University of Chinese Medicine
China
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-09-04 downloaded from the CCDC.
;
_audit_creation_date             2024-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H19 Cl2 Co2 N5'
_chemical_formula_sum            'C15 H19 Cl2 Co2 N5'
_chemical_formula_weight         458.11
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.9019(6)
_cell_length_b                   11.1915(6)
_cell_length_c                   13.7561(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.162(2)
_cell_angle_gamma                90
_cell_volume                     1831.01(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7211
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    2.110
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1044 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.8215.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16803
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         2.222
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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           40.0
_diffrn_source_power             2.0
_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                3513
_reflns_number_total             4177
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.073
_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     218
_refine_ls_number_reflns         4177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0308
_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)+(0.0320P)²+0.3978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0827
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B)
1.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C10(H10), C12(H12), C14(H14), C7(H7), C9(H9), C13(H13), C8(H8)
1.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 0.25317(2) 0.73196(3) 0.52249(2) 0.02546(9) Uani 1 1 d . . . . .
Co1 Co 0.23695(2) 0.51146(3) 0.45991(2) 0.02676(9) Uani 1 1 d . . . . .
Cl1 Cl 0.21871(5) 0.56406(5) 0.61776(4) 0.03273(14) Uani 1 1 d . . . . .
Cl2 Cl 0.26271(5) 0.88474(5) 0.62858(4) 0.03532(14) Uani 1 1 d . . . . .
N4 N 0.40134(15) 0.72644(16) 0.45425(13) 0.0263(4) Uani 1 1 d . . . . .
N5 N 0.11684(15) 0.76114(17) 0.43326(13) 0.0276(4) Uani 1 1 d . . . . .
N1 N 0.22789(17) 0.35175(17) 0.38530(13) 0.0336(4) Uani 1 1 d . . . . .
N2 N 0.38584(15) 0.52630(16) 0.41505(13) 0.0279(4) Uani 1 1 d . . . . .
N3 N 0.11793(16) 0.56825(18) 0.37524(14) 0.0344(5) Uani 1 1 d . . . . .
C6 C 0.44212(17) 0.6293(2) 0.40648(14) 0.0271(4) Uani 1 1 d . . . . .
C15 C 0.07186(19) 0.8726(2) 0.43283(15) 0.0324(5) Uani 1 1 d . . . . .
H15 H 0.108214 0.932095 0.471894 0.039 Uiso 1 1 calc R U . . .
C11 C 0.06658(18) 0.6741(2) 0.37606(15) 0.0302(5) Uani 1 1 d . . . . .
C3 C 0.4213(2) 0.4243(2) 0.35751(16) 0.0334(5) Uani 1 1 d . . . . .
H3A H 0.500788 0.404818 0.374555 0.040 Uiso 1 1 calc R U . . .
H3B H 0.415527 0.444613 0.287459 0.040 Uiso 1 1 calc R U . . .
C10 C 0.45714(19) 0.8321(2) 0.44866(17) 0.0337(5) Uani 1 1 d . . . . .
H10 H 0.429214 0.898409 0.483518 0.040 Uiso 1 1 calc R U . . .
C12 C -0.03431(18) 0.7023(2) 0.32209(16) 0.0347(5) Uani 1 1 d . . . . .
H12 H -0.072164 0.642070 0.284877 0.042 Uiso 1 1 calc R U . . .
C2 C 0.3476(2) 0.3170(2) 0.37733(18) 0.0378(5) Uani 1 1 d . . . . .
H2A H 0.354060 0.258264 0.324007 0.045 Uiso 1 1 calc R U . . .
H2B H 0.374317 0.278191 0.438606 0.045 Uiso 1 1 calc R U . . .
C14 C -0.0229(2) 0.9041(2) 0.37938(16) 0.0367(5) Uani 1 1 d . . . . .
H14 H -0.051005 0.983558 0.380121 0.044 Uiso 1 1 calc R U . . .
C7 C 0.53936(19) 0.6432(2) 0.35016(16) 0.0351(5) Uani 1 1 d . . . . .
H7 H 0.567995 0.576752 0.315927 0.042 Uiso 1 1 calc R U . . .
C4 C 0.1755(2) 0.3909(2) 0.29039(17) 0.0389(6) Uani 1 1 d . . . . .
H4A H 0.147648 0.320014 0.253745 0.047 Uiso 1 1 calc R U . . .
H4B H 0.232956 0.430594 0.251413 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5508(2) 0.8488(2) 0.39601(17) 0.0392(6) Uani 1 1 d . . . . .
H9 H 0.587006 0.924375 0.394123 0.047 Uiso 1 1 calc R U . . .
C13 C -0.07670(19) 0.8147(2) 0.32352(16) 0.0370(6) Uani 1 1 d . . . . .
H13 H -0.143393 0.833062 0.286383 0.044 Uiso 1 1 calc R U . . .
C8 C 0.5915(2) 0.7516(2) 0.34525(19) 0.0414(6) Uani 1 1 d . . . . .
H8 H 0.655801 0.760578 0.307028 0.050 Uiso 1 1 calc R U . . .
C5 C 0.0787(2) 0.4765(2) 0.30511(19) 0.0430(6) Uani 1 1 d . . . . .
H5A H 0.055104 0.514202 0.242515 0.052 Uiso 1 1 calc R U . . .
H5B H 0.013578 0.432971 0.330515 0.052 Uiso 1 1 calc R U . . .
C1 C 0.1629(3) 0.2536(2) 0.4269(2) 0.0539(7) Uani 1 1 d . . . . .
H1A H 0.195529 0.232586 0.491076 0.081 Uiso 1 1 calc R U . . .
H1B H 0.165105 0.183903 0.383906 0.081 Uiso 1 1 calc R U . . .
H1C H 0.084738 0.279075 0.433348 0.081 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
Co2 Co1 2.6184(4) . ?
Co2 Cl1 2.3360(6) . ?
Co2 Cl2 2.2480(6) . ?
Co2 N4 2.0298(18) . ?
Co2 N5 2.0238(17) . ?
Co1 Cl1 2.2680(6) . ?
Co1 N1 2.0619(19) . ?
Co1 N2 1.9057(19) . ?
Co1 N3 1.9086(18) . ?
N4 C6 1.368(3) . ?
N4 C10 1.360(3) . ?
N5 C15 1.357(3) . ?
N5 C11 1.375(3) . ?
N1 C2 1.485(3) . ?
N1 C4 1.491(3) . ?
N1 C1 1.471(3) . ?
N2 C6 1.341(3) . ?
N2 C3 1.461(3) . ?
N3 C11 1.334(3) . ?
N3 C5 1.473(3) . ?
C6 C7 1.425(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.369(3) . ?
C11 C12 1.423(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.518(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.365(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.356(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C13 1.402(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.366(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.518(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.390(4) . ?
C13 H13 0.9500 . ?
C8 H8 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

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
Cl1 Co2 Co1 54.124(16) . . ?
Cl2 Co2 Co1 158.68(2) . . ?
Cl2 Co2 Cl1 104.67(2) . . ?
N4 Co2 Co1 82.75(5) . . ?
N4 Co2 Cl1 114.14(5) . . ?
N4 Co2 Cl2 107.45(5) . . ?
N5 Co2 Co1 84.56(5) . . ?
N5 Co2 Cl1 108.44(6) . . ?
N5 Co2 Cl2 106.90(5) . . ?
N5 Co2 N4 114.52(7) . . ?
Cl1 Co1 Co2 56.573(17) . . ?
N1 Co1 Co2 169.26(5) . . ?
N1 Co1 Cl1 134.14(6) . . ?
N2 Co1 Co2 88.07(6) . . ?
N2 Co1 Cl1 114.28(6) . . ?
N2 Co1 N1 86.91(8) . . ?
N2 Co1 N3 116.82(8) . . ?
N3 Co1 Co2 86.02(6) . . ?
N3 Co1 Cl1 113.71(6) . . ?
N3 Co1 N1 87.78(8) . . ?
Co1 Cl1 Co2 69.303(18) . . ?
C6 N4 Co2 125.19(15) . . ?
C10 N4 Co2 115.73(15) . . ?
C10 N4 C6 118.7(2) . . ?
C15 N5 Co2 117.26(14) . . ?
C15 N5 C11 119.03(18) . . ?
C11 N5 Co2 123.68(15) . . ?
C2 N1 Co1 103.39(14) . . ?
C2 N1 C4 112.50(18) . . ?
C4 N1 Co1 101.17(14) . . ?
C1 N1 Co1 118.15(16) . . ?
C1 N1 C2 110.7(2) . . ?
C1 N1 C4 110.5(2) . . ?
C6 N2 Co1 125.25(15) . . ?
C6 N2 C3 117.96(19) . . ?
C3 N2 Co1 113.50(14) . . ?
C11 N3 Co1 128.36(15) . . ?
C11 N3 C5 119.41(19) . . ?
C5 N3 Co1 112.16(16) . . ?
N4 C6 C7 119.0(2) . . ?
N2 C6 N4 116.97(19) . . ?
N2 C6 C7 124.0(2) . . ?
N5 C15 H15 118.1 . . ?
N5 C15 C14 123.8(2) . . ?
C14 C15 H15 118.1 . . ?
N5 C11 C12 118.8(2) . . ?
N3 C11 N5 116.40(19) . . ?
N3 C11 C12 124.8(2) . . ?
N2 C3 H3A 109.7 . . ?
N2 C3 H3B 109.7 . . ?
N2 C3 C2 109.88(19) . . ?
H3A C3 H3B 108.2 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
N4 C10 H10 118.0 . . ?
N4 C10 C9 124.0(2) . . ?
C9 C10 H10 118.0 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.8 . . ?
N1 C2 C3 111.64(19) . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C15 C14 H14 121.3 . . ?
C15 C14 C13 117.4(2) . . ?
C13 C14 H14 121.3 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(2) . . ?
C8 C7 H7 119.9 . . ?
N1 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
N1 C4 C5 111.27(19) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C10 C9 H9 121.1 . . ?
C10 C9 C8 117.8(2) . . ?
C8 C9 H9 121.1 . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C7 C8 C9 120.2(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
N3 C5 C4 107.69(19) . . ?
N3 C5 H5A 110.2 . . ?
N3 C5 H5B 110.2 . . ?
C4 C5 H5A 110.2 . . ?
C4 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

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
Co2 N4 C6 N2 -8.0(3) . . . . ?
Co2 N4 C6 C7 171.13(14) . . . . ?
Co2 N4 C10 C9 -172.08(18) . . . . ?
Co2 N5 C15 C14 -177.21(18) . . . . ?
Co2 N5 C11 N3 -5.5(3) . . . . ?
Co2 N5 C11 C12 174.94(15) . . . . ?
Co1 N1 C2 C3 -39.1(2) . . . . ?
Co1 N1 C4 C5 -44.0(2) . . . . ?
Co1 N2 C6 N4 16.2(3) . . . . ?
Co1 N2 C6 C7 -162.84(16) . . . . ?
Co1 N2 C3 C2 -19.3(2) . . . . ?
Co1 N3 C11 N5 12.3(3) . . . . ?
Co1 N3 C11 C12 -168.17(17) . . . . ?
Co1 N3 C5 C4 -26.0(3) . . . . ?
N4 C6 C7 C8 0.8(3) . . . . ?
N4 C10 C9 C8 -0.1(3) . . . . ?
N5 C15 C14 C13 1.2(3) . . . . ?
N5 C11 C12 C13 3.2(3) . . . . ?
N1 C4 C5 N3 48.3(3) . . . . ?
N2 C6 C7 C8 179.9(2) . . . . ?
N2 C3 C2 N1 40.2(3) . . . . ?
N3 C11 C12 C13 -176.3(2) . . . . ?
C6 N4 C10 C9 1.6(3) . . . . ?
C6 N2 C3 C2 -179.98(18) . . . . ?
C6 C7 C8 C9 0.7(3) . . . . ?
C15 N5 C11 N3 176.4(2) . . . . ?
C15 N5 C11 C12 -3.2(3) . . . . ?
C15 C14 C13 C12 -1.1(3) . . . . ?
C11 N5 C15 C14 1.0(3) . . . . ?
C11 N3 C5 C4 156.9(2) . . . . ?
C11 C12 C13 C14 -1.1(4) . . . . ?
C3 N2 C6 N4 174.35(17) . . . . ?
C3 N2 C6 C7 -4.7(3) . . . . ?
C10 N4 C6 N2 178.94(18) . . . . ?
C10 N4 C6 C7 -2.0(3) . . . . ?
C10 C9 C8 C7 -1.1(3) . . . . ?
C2 N1 C4 C5 -153.7(2) . . . . ?
C4 N1 C2 C3 69.2(2) . . . . ?
C5 N3 C11 N5 -171.1(2) . . . . ?
C5 N3 C11 C12 8.5(4) . . . . ?
C1 N1 C2 C3 -166.6(2) . . . . ?
C1 N1 C4 C5 82.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2346805'
loop_
_audit_author_name
_audit_author_address
'Xiaoqing Xin' 'Nanjing University of Chinese Medicine'
_audit_update_record             
;
2024-04-26 deposited with the CCDC.	2024-09-04 downloaded from the CCDC.
;
_audit_creation_date             2024-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H38 Co4 I2 N10 O'
_chemical_formula_sum            'C30 H38 Co4 I2 N10 O'
_chemical_formula_weight         1044.22
_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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   22.4229(13)
_cell_length_b                   9.8952(6)
_cell_length_c                   19.0944(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.532(3)
_cell_angle_gamma                90
_cell_volume                     4119.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7211
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.746
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    3.117
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1044 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.8215.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red-brown
_exptl_crystal_colour_primary    red-brown
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18798
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.415
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3950
_reflns_number_total             4701
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.051
_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)+(0.0238P)²+4.2564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0606
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B), C3(H3A,H3B), C2(H2A,H2B)
1.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C15(H15), C12(H12), C9(H9), C13(H13), C7(H7), C14(H14), C8(H8)
1.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.42782(2) 0.25788(2) 0.32332(2) 0.03416(6) Uani 1 1 d . . . . .
Co2 Co 0.42121(2) 0.46020(3) 0.23461(2) 0.02032(8) Uani 1 1 d . . . . .
Co1 Co 0.54175(2) 0.66178(4) 0.32913(2) 0.02258(8) Uani 1 1 d . . . . .
O1 O 0.500000 0.5508(2) 0.250000 0.0202(5) Uani 1 2 d S T P . .
N4 N 0.60783(9) 0.3835(2) 0.36732(11) 0.0229(4) Uani 1 1 d . . . . .
N5 N 0.63828(9) 0.6000(2) 0.23972(11) 0.0228(4) Uani 1 1 d . . . . .
N2 N 0.57008(10) 0.5668(2) 0.41834(11) 0.0303(5) Uani 1 1 d . . . . .
N3 N 0.59816(10) 0.7761(2) 0.29378(13) 0.0299(5) Uani 1 1 d . . . . .
N1 N 0.52695(10) 0.8265(2) 0.39001(12) 0.0294(5) Uani 1 1 d . . . . .
C6 C 0.59789(11) 0.4466(3) 0.42763(13) 0.0258(5) Uani 1 1 d . . . . .
C10 C 0.63836(12) 0.2661(3) 0.37491(15) 0.0265(5) Uani 1 1 d . . . . .
H10 H 0.644949 0.223967 0.332651 0.032 Uiso 1 1 calc R U . . .
C11 C 0.64030(11) 0.7339(3) 0.25946(14) 0.0257(5) Uani 1 1 d . . . . .
C15 C 0.67935(12) 0.5551(3) 0.20334(14) 0.0289(6) Uani 1 1 d . . . . .
H15 H 0.677201 0.462762 0.189322 0.035 Uiso 1 1 calc R U . . .
C12 C 0.68527(12) 0.8192(3) 0.24118(15) 0.0329(6) Uani 1 1 d . . . . .
H12 H 0.686854 0.912030 0.254169 0.039 Uiso 1 1 calc R U . . .
C9 C 0.66073(13) 0.2025(3) 0.43947(15) 0.0337(6) Uani 1 1 d . . . . .
H9 H 0.683141 0.120417 0.442165 0.040 Uiso 1 1 calc R U . . .
C13 C 0.72616(13) 0.7690(3) 0.20515(16) 0.0358(7) Uani 1 1 d . . . . .
H13 H 0.756345 0.826593 0.193548 0.043 Uiso 1 1 calc R U . . .
C7 C 0.61818(13) 0.3816(3) 0.49573(14) 0.0336(6) Uani 1 1 d . . . . .
H7 H 0.609880 0.421451 0.537707 0.040 Uiso 1 1 calc R U . . .
C14 C 0.72380(12) 0.6333(3) 0.18531(15) 0.0344(6) Uani 1 1 d . . . . .
H14 H 0.751958 0.596555 0.160212 0.041 Uiso 1 1 calc R U . . .
C5 C 0.60363(13) 0.9126(3) 0.32407(17) 0.0380(7) Uani 1 1 d . . . . .
H5A H 0.607447 0.978843 0.286514 0.046 Uiso 1 1 calc R U . . .
H5B H 0.640873 0.918846 0.363785 0.046 Uiso 1 1 calc R U . . .
C4 C 0.54706(14) 0.9448(3) 0.35234(18) 0.0398(7) Uani 1 1 d . . . . .
H4A H 0.556267 1.021867 0.386199 0.048 Uiso 1 1 calc R U . . .
H4B H 0.513139 0.972100 0.311591 0.048 Uiso 1 1 calc R U . . .
C8 C 0.64941(14) 0.2625(3) 0.50081(16) 0.0368(7) Uani 1 1 d . . . . .
H8 H 0.663479 0.220501 0.546425 0.044 Uiso 1 1 calc R U . . .
C3 C 0.56491(15) 0.6491(3) 0.48040(15) 0.0405(7) Uani 1 1 d . . . . .
H3A H 0.598107 0.626147 0.522839 0.049 Uiso 1 1 calc R U . . .
H3B H 0.524955 0.632947 0.492607 0.049 Uiso 1 1 calc R U . . .
C1 C 0.46492(14) 0.8521(4) 0.39843(19) 0.0479(8) Uani 1 1 d . . . . .
H1A H 0.437467 0.867103 0.350997 0.072 Uiso 1 1 calc R U . . .
H1B H 0.465030 0.932405 0.428491 0.072 Uiso 1 1 calc R U . . .
H1C H 0.450611 0.773939 0.421454 0.072 Uiso 1 1 calc R U . . .
C2 C 0.57020(15) 0.7976(3) 0.45883(16) 0.0419(7) Uani 1 1 d . . . . .
H2A H 0.561382 0.857446 0.496723 0.050 Uiso 1 1 calc R U . . .
H2B H 0.612568 0.816082 0.454466 0.050 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
I1 Co2 2.6041(4) . ?
Co2 Co1 2.5735(5) 2_655 ?
Co2 O1 1.9411(11) . ?
Co2 N4 2.048(2) 2_655 ?
Co2 N5 2.059(2) 2_655 ?
Co1 O1 1.9245(14) . ?
Co1 N2 1.919(2) . ?
Co1 N3 1.933(2) . ?
Co1 N1 2.074(2) . ?
N4 C6 1.373(3) . ?
N4 C10 1.339(3) . ?
N5 C11 1.376(3) . ?
N5 C15 1.352(3) . ?
N2 C6 1.335(3) . ?
N2 C3 1.465(3) . ?
N3 C11 1.337(3) . ?
N3 C5 1.463(3) . ?
N1 C4 1.497(4) . ?
N1 C1 1.459(3) . ?
N1 C2 1.467(4) . ?
C6 C7 1.427(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.370(4) . ?
C11 C12 1.419(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.368(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.363(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.389(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.362(4) . ?
C14 H14 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.524(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C8 H8 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.538(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

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
Co1 Co2 I1 158.117(16) 2_655 . ?
O1 Co2 I1 110.20(5) . . ?
O1 Co2 Co1 47.99(4) . 2_655 ?
O1 Co2 N4 113.00(6) . 2_655 ?
O1 Co2 N5 105.74(8) . 2_655 ?
N4 Co2 I1 106.87(6) 2_655 . ?
N4 Co2 Co1 84.48(6) 2_655 2_655 ?
N4 Co2 N5 113.29(8) 2_655 2_655 ?
N5 Co2 I1 107.64(6) 2_655 . ?
N5 Co2 Co1 83.72(6) 2_655 2_655 ?
O1 Co1 Co2 48.54(4) . 2_655 ?
O1 Co1 N3 107.33(8) . . ?
O1 Co1 N1 140.95(7) . . ?
N2 Co1 Co2 87.93(7) . 2_655 ?
N2 Co1 O1 114.62(9) . . ?
N2 Co1 N3 119.28(10) . . ?
N2 Co1 N1 87.17(9) . . ?
N3 Co1 Co2 88.78(7) . 2_655 ?
N3 Co1 N1 86.51(9) . . ?
N1 Co1 Co2 170.47(6) . 2_655 ?
Co2 O1 Co2 125.00(12) 2_655 . ?
Co1 O1 Co2 129.84(2) . . ?
Co1 O1 Co2 83.479(16) 2_655 . ?
Co1 O1 Co2 83.479(16) . 2_655 ?
Co1 O1 Co2 129.84(2) 2_655 2_655 ?
Co1 O1 Co1 110.40(12) . 2_655 ?
C6 N4 Co2 123.39(17) . 2_655 ?
C10 N4 Co2 117.72(18) . 2_655 ?
C10 N4 C6 118.9(2) . . ?
C11 N5 Co2 124.31(17) . 2_655 ?
C15 N5 Co2 117.30(18) . 2_655 ?
C15 N5 C11 118.3(2) . . ?
C6 N2 Co1 126.98(18) . . ?
C6 N2 C3 120.7(2) . . ?
C3 N2 Co1 111.94(18) . . ?
C11 N3 Co1 125.71(19) . . ?
C11 N3 C5 118.6(2) . . ?
C5 N3 Co1 113.80(17) . . ?
C4 N1 Co1 103.85(16) . . ?
C1 N1 Co1 118.67(19) . . ?
C1 N1 C4 108.6(2) . . ?
C1 N1 C2 112.5(2) . . ?
C2 N1 Co1 100.94(17) . . ?
C2 N1 C4 111.9(2) . . ?
N4 C6 C7 118.6(2) . . ?
N2 C6 N4 117.1(2) . . ?
N2 C6 C7 124.2(2) . . ?
N4 C10 H10 117.8 . . ?
N4 C10 C9 124.5(3) . . ?
C9 C10 H10 117.8 . . ?
N5 C11 C12 119.0(2) . . ?
N3 C11 N5 117.0(2) . . ?
N3 C11 C12 124.0(2) . . ?
N5 C15 H15 117.7 . . ?
N5 C15 C14 124.6(3) . . ?
C14 C15 H15 117.7 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
C10 C9 H9 121.3 . . ?
C10 C9 C8 117.5(3) . . ?
C8 C9 H9 121.3 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119.9 . . ?
C15 C14 C13 117.4(3) . . ?
C15 C14 H14 121.3 . . ?
C13 C14 H14 121.3 . . ?
N3 C5 H5A 109.8 . . ?
N3 C5 H5B 109.8 . . ?
N3 C5 C4 109.5(2) . . ?
H5A C5 H5B 108.2 . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
N1 C4 C5 112.1(2) . . ?
N1 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C9 C8 H8 119.9 . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 H8 119.9 . . ?
N2 C3 H3A 110.4 . . ?
N2 C3 H3B 110.4 . . ?
N2 C3 C2 106.8(2) . . ?
H3A C3 H3B 108.6 . . ?
C2 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.5(2) . . ?
N1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?

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
Co2 N4 C6 N2 -2.9(3) 2_655 . . . ?
Co2 N4 C6 C7 177.72(18) 2_655 . . . ?
Co2 N4 C10 C9 179.8(2) 2_655 . . . ?
Co2 N5 C11 N3 -4.2(3) 2_655 . . . ?
Co2 N5 C11 C12 177.27(18) 2_655 . . . ?
Co2 N5 C15 C14 -176.7(2) 2_655 . . . ?
Co1 N2 C6 N4 0.4(4) . . . . ?
Co1 N2 C6 C7 179.7(2) . . . . ?
Co1 N2 C3 C2 -28.1(3) . . . . ?
Co1 N3 C11 N5 8.6(4) . . . . ?
Co1 N3 C11 C12 -172.9(2) . . . . ?
Co1 N3 C5 C4 -21.5(3) . . . . ?
Co1 N1 C4 C5 -38.0(3) . . . . ?
Co1 N1 C2 C3 -46.3(3) . . . . ?
N4 C6 C7 C8 3.2(4) . . . . ?
N4 C10 C9 C8 1.8(4) . . . . ?
N5 C11 C12 C13 -0.5(4) . . . . ?
N5 C15 C14 C13 -0.9(4) . . . . ?
N2 C6 C7 C8 -176.1(3) . . . . ?
N2 C3 C2 N1 51.7(3) . . . . ?
N3 C11 C12 C13 -179.0(3) . . . . ?
N3 C5 C4 N1 40.6(3) . . . . ?
C6 N4 C10 C9 0.2(4) . . . . ?
C6 N2 C3 C2 145.2(3) . . . . ?
C6 C7 C8 C9 -1.2(4) . . . . ?
C10 N4 C6 N2 176.7(2) . . . . ?
C10 N4 C6 C7 -2.7(3) . . . . ?
C10 C9 C8 C7 -1.3(4) . . . . ?
C11 N5 C15 C14 0.9(4) . . . . ?
C11 N3 C5 C4 173.2(2) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C15 N5 C11 N3 178.4(2) . . . . ?
C15 N5 C11 C12 -0.2(4) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C5 N3 C11 N5 172.0(2) . . . . ?
C5 N3 C11 C12 -9.5(4) . . . . ?
C4 N1 C2 C3 -156.2(2) . . . . ?
C3 N2 C6 N4 -171.9(2) . . . . ?
C3 N2 C6 C7 7.4(4) . . . . ?
C1 N1 C4 C5 -165.2(2) . . . . ?
C1 N1 C2 C3 81.2(3) . . . . ?
C2 N1 C4 C5 70.0(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 0.500 204.3 50.3 ?
2 0.250 0.750 0.000 204.3 50.3 ?
3 0.750 0.250 0.000 204.3 50.3 ?
4 0.750 -0.250 0.500 204.3 50.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2346804'
loop_
_audit_author_name
_audit_author_address
'Xiaoqing Xin' 'Nanjing University of Chinese Medicine'
_audit_update_record             
;
2024-04-26 deposited with the CCDC.	2024-09-04 downloaded from the CCDC.
;
_audit_creation_date             2024-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H38 Br2 Co4 N10 O'
_chemical_formula_sum            'C30 H36 Br2 Co4 N10 O'
_chemical_formula_weight         948.23
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   22.7129(11)
_cell_length_b                   9.7358(4)
_cell_length_c                   18.7476(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.994(3)
_cell_angle_gamma                90
_cell_volume                     4039.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7211
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.713
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    3.628
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1044 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.8215.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green-brown
_exptl_crystal_colour_primary    green-brown
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14900
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.451
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3218
_reflns_number_total             3537
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.182
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3537
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.070
_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)+(0.0546P)²+29.4656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of
0.008
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C3(H3A,H3B), C2(H2A,H2B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C10(H10), C8(H8), C7(H7), C12(H12), C9(H9), C14(H14), C13(H13)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.57553(2) 0.26736(5) 0.18327(2) 0.03756(17) Uani 1 1 d . . . . .
Co2 Co 0.57741(2) 0.45842(5) 0.26464(3) 0.01978(16) Uani 1 1 d . . . . .
Co1 Co 0.54069(2) 0.66370(6) 0.33040(3) 0.02493(17) Uani 1 1 d . . . . .
O1 O 0.500000 0.5516(4) 0.250000 0.0208(8) Uani 1 2 d S T P . .
N5 N 0.60604(14) 0.3846(3) 0.36888(18) 0.0220(7) Uani 1 1 d . . . . .
N4 N 0.63731(14) 0.5994(3) 0.23987(19) 0.0231(7) Uani 1 1 d . . . . .
N3 N 0.56576(19) 0.5661(4) 0.4210(2) 0.0389(10) Uani 1 1 d . . . . .
C11 C 0.59523(18) 0.4470(5) 0.4301(2) 0.0269(9) Uani 1 1 d . . . . .
C15 C 0.63858(19) 0.2676(4) 0.3755(2) 0.0272(9) Uani 1 1 d . . . . .
H15 H 0.645127 0.225333 0.332279 0.033 Uiso 1 1 calc R U . . .
N2 N 0.59838(18) 0.7775(4) 0.2963(3) 0.0410(11) Uani 1 1 d . . . . .
C10 C 0.67826(19) 0.5532(4) 0.2035(2) 0.0278(9) Uani 1 1 d . . . . .
H10 H 0.675839 0.459619 0.188756 0.033 Uiso 1 1 calc R U . . .
N1 N 0.52614(18) 0.8316(4) 0.3921(2) 0.0388(10) Uani 1 1 d . . . . .
C8 C 0.7257(2) 0.7701(5) 0.2060(3) 0.0347(10) Uani 1 1 d . . . . .
H8 H 0.755859 0.828230 0.194508 0.042 Uiso 1 1 calc R U . . .
C7 C 0.6845(2) 0.8213(5) 0.2422(3) 0.0344(10) Uani 1 1 d . . . . .
H7 H 0.685915 0.915754 0.255285 0.041 Uiso 1 1 calc R U . . .
C12 C 0.6175(2) 0.3833(5) 0.5000(3) 0.0372(11) Uani 1 1 d . . . . .
H12 H 0.608801 0.422313 0.542922 0.045 Uiso 1 1 calc R U . . .
C6 C 0.63978(19) 0.7352(4) 0.2604(3) 0.0296(10) Uani 1 1 d . . . . .
C9 C 0.7231(2) 0.6318(5) 0.1863(3) 0.0337(10) Uani 1 1 d . . . . .
H9 H 0.751454 0.593366 0.161635 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6628(2) 0.2063(5) 0.4419(3) 0.0343(10) Uani 1 1 d . . . . .
H14 H 0.686651 0.125458 0.444619 0.041 Uiso 1 1 calc R U . . .
C13 C 0.6515(2) 0.2657(5) 0.5045(3) 0.0409(12) Uani 1 1 d . . . . .
H13 H 0.667291 0.224924 0.550889 0.049 Uiso 1 1 calc R U . . .
C5 C 0.5600(3) 0.6481(6) 0.4846(3) 0.0544(15) Uani 1 1 d . U . . .
H5A H 0.592089 0.624367 0.528064 0.065 Uiso 1 1 calc R U . . .
H5B H 0.520082 0.633805 0.496402 0.065 Uiso 1 1 calc R U . . .
C3 C 0.6034(3) 0.9177(6) 0.3266(4) 0.0547(14) Uani 1 1 d . U . . .
H3A H 0.610623 0.983536 0.289202 0.066 Uiso 1 1 calc R U . . .
H3B H 0.638053 0.922868 0.369354 0.066 Uiso 1 1 calc R U . . .
C1 C 0.4655(3) 0.8694(9) 0.3930(5) 0.088(2) Uani 1 1 d . U . . .
H1A H 0.443541 0.892389 0.343274 0.132 Uiso 1 1 calc R U . . .
H1B H 0.466022 0.949344 0.424947 0.132 Uiso 1 1 calc R U . . .
H1C H 0.445459 0.792472 0.411541 0.132 Uiso 1 1 calc R U . . .
C2 C 0.5449(3) 0.9550(7) 0.3498(4) 0.0691(18) Uani 1 1 d . U . . .
H2A H 0.512541 0.975631 0.306140 0.083 Uiso 1 1 calc R U . . .
H2B H 0.551341 1.037482 0.381557 0.083 Uiso 1 1 calc R U . . .
C4 C 0.5675(4) 0.8085(8) 0.4582(4) 0.075(2) Uani 1 1 d . U . . .
H4A H 0.559908 0.873301 0.495856 0.090 Uiso 1 1 calc R U . . .
H4B H 0.609131 0.823695 0.451907 0.090 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
Br1 Co2 2.3999(7) . ?
Co2 Co1 2.5831(7) . ?
Co2 O1 1.9424(18) . ?
Co2 N5 2.046(3) . ?
Co2 N4 2.058(3) . ?
Co1 O1 1.921(2) . ?
Co1 N3 1.917(4) . ?
Co1 N2 1.931(4) . ?
Co1 N1 2.071(4) . ?
N5 C11 1.369(5) . ?
N5 C15 1.348(5) . ?
N4 C10 1.348(5) . ?
N4 C6 1.375(5) . ?
N3 C11 1.331(6) . ?
N3 C5 1.465(6) . ?
C11 C12 1.435(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.379(6) . ?
N2 C6 1.339(6) . ?
N2 C3 1.472(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.369(6) . ?
N1 C1 1.429(8) . ?
N1 C2 1.551(8) . ?
N1 C4 1.394(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.367(7) . ?
C8 C9 1.395(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.417(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(7) . ?
C9 H9 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.384(7) . ?
C13 H13 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.660(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.534(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

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
Br1 Co2 Co1 160.32(3) . . ?
O1 Co2 Br1 112.71(7) . . ?
O1 Co2 Co1 47.69(7) . . ?
O1 Co2 N5 112.47(10) . . ?
O1 Co2 N4 106.26(13) . . ?
N5 Co2 Br1 106.93(10) . . ?
N5 Co2 Co1 83.30(9) . . ?
N5 Co2 N4 111.44(13) . . ?
N4 Co2 Br1 106.96(10) . . ?
N4 Co2 Co1 83.83(9) . . ?
O1 Co1 Co2 48.39(6) . . ?
O1 Co1 N2 107.98(14) . . ?
O1 Co1 N1 141.02(13) . . ?
N3 Co1 Co2 88.62(11) . . ?
N3 Co1 O1 114.10(15) . . ?
N3 Co1 N2 119.3(2) . . ?
N3 Co1 N1 87.08(17) . . ?
N2 Co1 Co2 88.28(11) . . ?
N2 Co1 N1 86.41(16) . . ?
N1 Co1 Co2 170.48(11) . . ?
Co2 O1 Co2 124.30(19) 2_655 . ?
Co1 O1 Co2 129.54(3) 2_655 . ?
Co1 O1 Co2 83.92(2) 2_655 2_655 ?
Co1 O1 Co2 83.92(2) . . ?
Co1 O1 Co2 129.55(3) . 2_655 ?
Co1 O1 Co1 110.78(18) 2_655 . ?
C11 N5 Co2 124.5(3) . . ?
C15 N5 Co2 115.8(3) . . ?
C15 N5 C11 119.7(4) . . ?
C10 N4 Co2 117.3(3) . . ?
C10 N4 C6 118.2(4) . . ?
C6 N4 Co2 124.5(3) . . ?
C11 N3 Co1 125.9(3) . . ?
C11 N3 C5 120.3(4) . . ?
C5 N3 Co1 112.9(3) . . ?
N5 C11 C12 118.7(4) . . ?
N3 C11 N5 117.3(4) . . ?
N3 C11 C12 123.9(4) . . ?
N5 C15 H15 118.4 . . ?
N5 C15 C14 123.3(4) . . ?
C14 C15 H15 118.4 . . ?
C6 N2 Co1 126.6(3) . . ?
C6 N2 C3 118.4(4) . . ?
C3 N2 Co1 113.8(3) . . ?
N4 C10 H10 117.7 . . ?
N4 C10 C9 124.5(4) . . ?
C9 C10 H10 117.7 . . ?
C1 N1 Co1 119.0(4) . . ?
C1 N1 C2 100.5(5) . . ?
C2 N1 Co1 103.3(3) . . ?
C4 N1 Co1 102.1(4) . . ?
C4 N1 C1 119.3(6) . . ?
C4 N1 C2 111.8(5) . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(4) . . ?
C9 C8 H8 120.3 . . ?
C8 C7 H7 119.6 . . ?
C8 C7 C6 120.7(4) . . ?
C6 C7 H7 119.6 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 H12 120.2 . . ?
N4 C6 C7 119.2(4) . . ?
N2 C6 N4 116.6(4) . . ?
N2 C6 C7 124.2(4) . . ?
C10 C9 C8 117.8(4) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
C15 C14 H14 120.9 . . ?
C15 C14 C13 118.2(4) . . ?
C13 C14 H14 120.9 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
N3 C5 H5A 111.0 . . ?
N3 C5 H5B 111.0 . . ?
N3 C5 C4 103.6(5) . . ?
H5A C5 H5B 109.0 . . ?
C4 C5 H5A 111.0 . . ?
C4 C5 H5B 111.0 . . ?
N2 C3 H3A 109.8 . . ?
N2 C3 H3B 109.8 . . ?
N2 C3 C2 109.4(5) . . ?
H3A C3 H3B 108.2 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
C3 C2 N1 108.4(5) . . ?
C3 C2 H2A 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N1 C4 C5 108.8(5) . . ?
N1 C4 H4A 109.9 . . ?
N1 C4 H4B 109.9 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?

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
Co2 N5 C11 N3 -2.3(5) . . . . ?
Co2 N5 C11 C12 179.5(3) . . . . ?
Co2 N5 C15 C14 178.0(3) . . . . ?
Co2 N4 C10 C9 -176.5(4) . . . . ?
Co2 N4 C6 N2 -2.8(6) . . . . ?
Co2 N4 C6 C7 177.8(3) . . . . ?
Co1 N3 C11 N5 -3.5(6) . . . . ?
Co1 N3 C11 C12 174.6(3) . . . . ?
Co1 N3 C5 C4 -27.8(5) . . . . ?
Co1 N2 C6 N4 6.4(7) . . . . ?
Co1 N2 C6 C7 -174.2(4) . . . . ?
Co1 N2 C3 C2 -24.0(7) . . . . ?
Co1 N1 C2 C3 -42.9(5) . . . . ?
Co1 N1 C4 C5 -49.3(5) . . . . ?
N5 C11 C12 C13 3.2(7) . . . . ?
N5 C15 C14 C13 2.1(7) . . . . ?
N4 C10 C9 C8 -1.7(7) . . . . ?
N3 C11 C12 C13 -174.9(5) . . . . ?
N3 C5 C4 N1 53.5(6) . . . . ?
C11 N5 C15 C14 -0.8(6) . . . . ?
C11 N3 C5 C4 141.6(5) . . . . ?
C11 C12 C13 C14 -1.9(7) . . . . ?
C15 N5 C11 N3 176.4(4) . . . . ?
C15 N5 C11 C12 -1.9(6) . . . . ?
C15 C14 C13 C12 -0.7(7) . . . . ?
N2 C3 C2 N1 45.0(7) . . . . ?
C10 N4 C6 N2 179.9(4) . . . . ?
C10 N4 C6 C7 0.5(6) . . . . ?
C8 C7 C6 N4 -1.3(7) . . . . ?
C8 C7 C6 N2 179.3(5) . . . . ?
C7 C8 C9 C10 0.8(7) . . . . ?
C6 N4 C10 C9 1.1(6) . . . . ?
C6 N2 C3 C2 167.6(5) . . . . ?
C9 C8 C7 C6 0.7(7) . . . . ?
C5 N3 C11 N5 -171.4(4) . . . . ?
C5 N3 C11 C12 6.7(7) . . . . ?
C3 N2 C6 N4 173.2(5) . . . . ?
C3 N2 C6 C7 -7.4(8) . . . . ?
C1 N1 C2 C3 -166.3(5) . . . . ?
C1 N1 C4 C5 84.3(7) . . . . ?
C2 N1 C4 C5 -159.1(5) . . . . ?
C4 N1 C2 C3 66.1(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 0.500 203.0 43.5 ?
2 0.250 0.750 0.000 203.0 43.5 ?
3 0.750 0.250 0.000 203.0 43.5 ?
4 0.750 -0.250 0.500 203.0 43.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x1_a
_database_code_depnum_ccdc_archive 'CCDC 2346806'
loop_
_audit_author_name
_audit_author_address
'Xiaoqing Xin'
;Nanjing University of Chinese Medicine
China
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-09-04 downloaded from the CCDC.
;
_audit_creation_date             2024-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H38 Co2 N10'
_chemical_formula_sum            'C30 H38 Co2 N10'
_chemical_formula_weight         656.56
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9492(4)
_cell_length_b                   12.5051(4)
_cell_length_c                   18.2150(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.8170(10)
_cell_angle_gamma                90
_cell_volume                     2823.43(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7190
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1355 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.8475.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24771
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         2.004
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4767
_reflns_number_total             6473
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.021
_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)+(0.0615P)²+0.7359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1233
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C3(H3A,H3B), C4(H4A,H4B), C17(H17A,H17B), C20(H20A,H20B),
 C19(H19A,H19B), C18(H18A,H18B), C2(H2A,H2B)
1.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C25(H25), C12(H12), C15(H15), C22(H22), C10(H10), C23(H23),
 C13(H13), C27(H27), C9(H9), C7(H7), C24(H24), C28(H28), C8(H8), C29(H29),
 C14(H14)
1.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 0.69340(3) 0.38799(3) 0.23137(2) 0.01708(12) Uani 1 1 d . . . . .
Co1 Co 0.79239(3) 0.54670(3) 0.22952(2) 0.01659(12) Uani 1 1 d . . . . .
N10 N 0.90745(19) 0.4944(2) 0.31887(13) 0.0188(5) Uani 1 1 d . . . . .
N9 N 0.86791(19) 0.47812(19) 0.16403(14) 0.0182(5) Uani 1 1 d . . . . .
N3 N 0.6737(2) 0.5854(2) 0.13949(14) 0.0205(5) Uani 1 1 d . . . . .
N8 N 0.82104(19) 0.3309(2) 0.30232(14) 0.0207(5) Uani 1 1 d . . . . .
N2 N 0.7224(2) 0.6051(2) 0.30054(14) 0.0208(5) Uani 1 1 d . . . . .
N5 N 0.56415(19) 0.4550(2) 0.16496(14) 0.0201(5) Uani 1 1 d . . . . .
N4 N 0.65323(19) 0.4422(2) 0.32125(14) 0.0201(5) Uani 1 1 d . . . . .
N7 N 0.73891(19) 0.3458(2) 0.14201(14) 0.0193(5) Uani 1 1 d . . . . .
N6 N 0.6420(2) 0.2111(2) 0.21964(14) 0.0226(6) Uani 1 1 d . . . . .
N1 N 0.8309(2) 0.7231(2) 0.21458(14) 0.0221(6) Uani 1 1 d . . . . .
C11 C 0.5764(2) 0.5425(2) 0.12272(16) 0.0202(6) Uani 1 1 d . . . . .
C26 C 0.8984(2) 0.3928(2) 0.34535(16) 0.0193(6) Uani 1 1 d . . . . .
C21 C 0.8226(2) 0.3876(2) 0.12436(16) 0.0182(6) Uani 1 1 d . . . . .
C6 C 0.6816(2) 0.5452(2) 0.34502(16) 0.0202(6) Uani 1 1 d . . . . .
C30 C 0.9949(2) 0.5528(3) 0.35497(17) 0.0245(7) Uani 1 1 d . . . . .
H30 H 1.002155 0.621349 0.334494 0.029 Uiso 1 1 calc R U . . .
C25 C 0.9611(2) 0.5153(3) 0.15587(17) 0.0230(7) Uani 1 1 d . . . . .
H25 H 0.993699 0.574217 0.186894 0.028 Uiso 1 1 calc R U . . .
C12 C 0.4831(2) 0.5810(3) 0.06485(17) 0.0244(7) Uani 1 1 d . . . . .
H12 H 0.490696 0.637040 0.031585 0.029 Uiso 1 1 calc R U . . .
C5 C 0.6845(3) 0.6809(3) 0.09598(18) 0.0269(7) Uani 1 1 d . . . . .
H5A H 0.626763 0.732502 0.096746 0.032 Uiso 1 1 calc R U . . .
H5B H 0.676016 0.661127 0.041937 0.032 Uiso 1 1 calc R U . . .
C1 C 0.9359(2) 0.7788(3) 0.24153(18) 0.0270(7) Uani 1 1 d . . . . .
H1A H 0.958576 0.781730 0.297697 0.041 Uiso 1 1 calc R U . . .
H1B H 0.928574 0.851693 0.220850 0.041 Uiso 1 1 calc R U . . .
H1C H 0.989990 0.739994 0.223902 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4644(2) 0.4172(3) 0.15732(18) 0.0242(7) Uani 1 1 d . . . . .
H15 H 0.457223 0.359807 0.189636 0.029 Uiso 1 1 calc R U . . .
C22 C 0.8705(2) 0.3462(3) 0.06863(17) 0.0232(7) Uani 1 1 d . . . . .
H22 H 0.837149 0.288197 0.036939 0.028 Uiso 1 1 calc R U . . .
C10 C 0.6028(3) 0.3821(3) 0.36132(19) 0.0267(7) Uani 1 1 d . . . . .
H10 H 0.580838 0.312284 0.342668 0.032 Uiso 1 1 calc R U . . .
C3 C 0.7532(3) 0.7150(3) 0.32221(18) 0.0267(7) Uani 1 1 d . . . . .
H3A H 0.825457 0.717216 0.360144 0.032 Uiso 1 1 calc R U . . .
H3B H 0.700723 0.748249 0.345494 0.032 Uiso 1 1 calc R U . . .
C23 C 0.9638(3) 0.3891(3) 0.06027(18) 0.0263(7) Uani 1 1 d . . . . .
H23 H 0.995030 0.360534 0.023281 0.032 Uiso 1 1 calc R U . . .
C13 C 0.3838(3) 0.5377(3) 0.05719(19) 0.0285(8) Uani 1 1 d . . . . .
H13 H 0.322705 0.563396 0.018536 0.034 Uiso 1 1 calc R U . . .
C4 C 0.7938(3) 0.7329(3) 0.12994(17) 0.0267(7) Uani 1 1 d . . . . .
H4A H 0.847203 0.698769 0.108028 0.032 Uiso 1 1 calc R U . . .
H4B H 0.789170 0.809529 0.115696 0.032 Uiso 1 1 calc R U . . .
C27 C 0.9740(3) 0.3602(3) 0.41612(17) 0.0250(7) Uani 1 1 d . . . . .
H27 H 0.964040 0.294050 0.438775 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6122(3) 0.1991(3) 0.13535(17) 0.0254(7) Uani 1 1 d . . . . .
H17A H 0.541534 0.233957 0.112245 0.030 Uiso 1 1 calc R U . . .
H17B H 0.604396 0.122212 0.122074 0.030 Uiso 1 1 calc R U . . .
C20 C 0.8077(2) 0.2235(2) 0.32755(18) 0.0240(7) Uani 1 1 d . . . . .
H20A H 0.766013 0.224816 0.365327 0.029 Uiso 1 1 calc R U . . .
H20B H 0.878992 0.190876 0.352134 0.029 Uiso 1 1 calc R U . . .
C19 C 0.7479(2) 0.1594(2) 0.25749(18) 0.0253(7) Uani 1 1 d . . . . .
H19A H 0.791567 0.155665 0.221043 0.030 Uiso 1 1 calc R U . . .
H19B H 0.735986 0.085588 0.272923 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5805(3) 0.4140(3) 0.42743(19) 0.0330(8) Uani 1 1 d . . . . .
H9 H 0.542450 0.368929 0.452663 0.040 Uiso 1 1 calc R U . . .
C16 C 0.5583(3) 0.1574(3) 0.24622(19) 0.0289(7) Uani 1 1 d . . . . .
H16A H 0.580937 0.154704 0.302391 0.043 Uiso 1 1 calc R U . . .
H16B H 0.547801 0.084470 0.225678 0.043 Uiso 1 1 calc R U . . .
H16C H 0.490491 0.197209 0.228298 0.043 Uiso 1 1 calc R U . . .
C7 C 0.6649(2) 0.5800(3) 0.41614(18) 0.0258(7) Uani 1 1 d . . . . .
H7 H 0.688456 0.649078 0.435634 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6953(3) 0.2481(3) 0.10199(17) 0.0254(7) Uani 1 1 d . . . . .
H18A H 0.754569 0.196346 0.106003 0.030 Uiso 1 1 calc R U . . .
H18B H 0.661758 0.263944 0.046980 0.030 Uiso 1 1 calc R U . . .
C2 C 0.7546(3) 0.7747(3) 0.25060(18) 0.0266(7) Uani 1 1 d . . . . .
H2A H 0.681238 0.774985 0.213979 0.032 Uiso 1 1 calc R U . . .
H2B H 0.776590 0.849736 0.263658 0.032 Uiso 1 1 calc R U . . .
C24 C 1.0128(3) 0.4747(3) 0.10610(18) 0.0275(7) Uani 1 1 d . . . . .
H24 H 1.079275 0.503694 0.103036 0.033 Uiso 1 1 calc R U . . .
C28 C 1.0597(3) 0.4228(3) 0.45106(18) 0.0275(7) Uani 1 1 d . . . . .
H28 H 1.109985 0.399740 0.497453 0.033 Uiso 1 1 calc R U . . .
C8 C 0.6158(3) 0.5148(3) 0.45571(18) 0.0309(8) Uani 1 1 d . . . . .
H8 H 0.605627 0.538275 0.502736 0.037 Uiso 1 1 calc R U . . .
C29 C 1.0741(3) 0.5209(3) 0.41898(18) 0.0303(8) Uani 1 1 d . . . . .
H29 H 1.136098 0.563700 0.440533 0.036 Uiso 1 1 calc R U . . .
C14 C 0.3719(3) 0.4559(3) 0.10602(19) 0.0292(8) Uani 1 1 d . . . . .
H14 H 0.302925 0.427949 0.103980 0.035 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
Co2 Co1 2.3682(6) . ?
Co2 N8 1.917(2) . ?
Co2 N5 1.948(2) . ?
Co2 N4 1.976(3) . ?
Co2 N7 1.957(3) . ?
Co2 N6 2.302(3) . ?
Co1 N10 1.973(2) . ?
Co1 N9 1.947(2) . ?
Co1 N3 1.956(2) . ?
Co1 N2 1.925(3) . ?
Co1 N1 2.295(3) . ?
N10 C26 1.376(4) . ?
N10 C30 1.348(4) . ?
N9 C21 1.380(4) . ?
N9 C25 1.341(4) . ?
N3 C11 1.322(4) . ?
N3 C5 1.462(4) . ?
N8 C26 1.328(4) . ?
N8 C20 1.445(4) . ?
N2 C6 1.321(4) . ?
N2 C3 1.454(4) . ?
N5 C11 1.373(4) . ?
N5 C15 1.345(4) . ?
N4 C6 1.375(4) . ?
N4 C10 1.342(4) . ?
N7 C21 1.324(4) . ?
N7 C18 1.451(4) . ?
N6 C17 1.478(4) . ?
N6 C19 1.491(4) . ?
N6 C16 1.471(4) . ?
N1 C1 1.479(4) . ?
N1 C4 1.481(4) . ?
N1 C2 1.483(4) . ?
C11 C12 1.436(4) . ?
C26 C27 1.434(4) . ?
C21 C22 1.431(4) . ?
C6 C7 1.441(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.371(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.371(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.517(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C14 1.376(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.376(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.507(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C28 1.356(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.511(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.516(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C8 1.387(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.362(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C24 H24 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.394(5) . ?
C8 H8 0.9500 . ?
C29 H29 0.9500 . ?
C14 H14 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
N8 Co2 Co1 87.55(8) . . ?
N8 Co2 N5 175.53(11) . . ?
N8 Co2 N4 87.23(10) . . ?
N8 Co2 N7 92.97(10) . . ?
N8 Co2 N6 82.77(10) . . ?
N5 Co2 Co1 90.10(7) . . ?
N5 Co2 N4 88.97(10) . . ?
N5 Co2 N7 90.62(10) . . ?
N5 Co2 N6 100.53(9) . . ?
N4 Co2 Co1 89.86(8) . . ?
N4 Co2 N6 105.58(10) . . ?
N7 Co2 Co1 85.38(7) . . ?
N7 Co2 N4 175.22(10) . . ?
N7 Co2 N6 79.18(10) . . ?
N6 Co2 Co1 161.27(7) . . ?
N10 Co1 Co2 89.62(7) . . ?
N10 Co1 N1 106.14(10) . . ?
N9 Co1 Co2 90.54(7) . . ?
N9 Co1 N10 88.06(10) . . ?
N9 Co1 N3 90.42(10) . . ?
N9 Co1 N1 100.71(10) . . ?
N3 Co1 Co2 85.53(8) . . ?
N3 Co1 N10 174.91(10) . . ?
N3 Co1 N1 78.92(10) . . ?
N2 Co1 Co2 86.93(8) . . ?
N2 Co1 N10 87.78(10) . . ?
N2 Co1 N9 175.15(11) . . ?
N2 Co1 N3 93.50(11) . . ?
N2 Co1 N1 82.86(10) . . ?
N1 Co1 Co2 160.78(7) . . ?
C26 N10 Co1 118.31(19) . . ?
C30 N10 Co1 123.4(2) . . ?
C30 N10 C26 118.3(2) . . ?
C21 N9 Co1 118.0(2) . . ?
C25 N9 Co1 122.9(2) . . ?
C25 N9 C21 119.1(3) . . ?
C11 N3 Co1 124.0(2) . . ?
C11 N3 C5 116.1(2) . . ?
C5 N3 Co1 118.80(19) . . ?
C26 N8 Co2 122.4(2) . . ?
C26 N8 C20 119.6(2) . . ?
C20 N8 Co2 113.66(19) . . ?
C6 N2 Co1 123.1(2) . . ?
C6 N2 C3 119.8(3) . . ?
C3 N2 Co1 113.3(2) . . ?
C11 N5 Co2 118.3(2) . . ?
C15 N5 Co2 122.7(2) . . ?
C15 N5 C11 119.0(3) . . ?
C6 N4 Co2 118.2(2) . . ?
C10 N4 Co2 123.0(2) . . ?
C10 N4 C6 118.8(3) . . ?
C21 N7 Co2 124.1(2) . . ?
C21 N7 C18 115.9(3) . . ?
C18 N7 Co2 118.5(2) . . ?
C17 N6 Co2 100.09(18) . . ?
C17 N6 C19 111.5(3) . . ?
C19 N6 Co2 99.86(17) . . ?
C16 N6 Co2 128.9(2) . . ?
C16 N6 C17 107.4(2) . . ?
C16 N6 C19 108.4(2) . . ?
C1 N1 Co1 128.6(2) . . ?
C1 N1 C4 107.3(2) . . ?
C1 N1 C2 108.3(2) . . ?
C4 N1 Co1 100.75(17) . . ?
C4 N1 C2 111.5(2) . . ?
C2 N1 Co1 99.77(18) . . ?
N3 C11 N5 116.8(3) . . ?
N3 C11 C12 125.2(3) . . ?
N5 C11 C12 118.0(3) . . ?
N10 C26 C27 118.2(3) . . ?
N8 C26 N10 117.3(2) . . ?
N8 C26 C27 124.6(3) . . ?
N9 C21 C22 117.5(3) . . ?
N7 C21 N9 116.8(3) . . ?
N7 C21 C22 125.7(3) . . ?
N2 C6 N4 117.1(3) . . ?
N2 C6 C7 124.8(3) . . ?
N4 C6 C7 118.0(3) . . ?
N10 C30 H30 117.5 . . ?
N10 C30 C29 125.0(3) . . ?
C29 C30 H30 117.5 . . ?
N9 C25 H25 117.5 . . ?
N9 C25 C24 124.9(3) . . ?
C24 C25 H25 117.5 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
N3 C5 C4 110.7(2) . . ?
H5A C5 H5B 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N5 C15 H15 117.7 . . ?
N5 C15 C14 124.6(3) . . ?
C14 C15 H15 117.7 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
N4 C10 H10 117.6 . . ?
N4 C10 C9 124.9(3) . . ?
C9 C10 H10 117.6 . . ?
N2 C3 H3A 110.2 . . ?
N2 C3 H3B 110.2 . . ?
N2 C3 C2 107.7(2) . . ?
H3A C3 H3B 108.5 . . ?
C2 C3 H3A 110.2 . . ?
C2 C3 H3B 110.2 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
N1 C4 C5 111.9(3) . . ?
N1 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
N6 C17 H17A 109.2 . . ?
N6 C17 H17B 109.2 . . ?
N6 C17 C18 112.0(2) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
N8 C20 H20A 110.2 . . ?
N8 C20 H20B 110.2 . . ?
N8 C20 C19 107.6(2) . . ?
H20A C20 H20B 108.5 . . ?
C19 C20 H20A 110.2 . . ?
C19 C20 H20B 110.2 . . ?
N6 C19 C20 109.7(3) . . ?
N6 C19 H19A 109.7 . . ?
N6 C19 H19B 109.7 . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C10 C9 H9 121.4 . . ?
C10 C9 C8 117.3(3) . . ?
C8 C9 H9 121.4 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
N7 C18 C17 111.0(3) . . ?
N7 C18 H18A 109.4 . . ?
N7 C18 H18B 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N1 C2 C3 110.1(3) . . ?
N1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C25 C24 C23 117.1(3) . . ?
C25 C24 H24 121.4 . . ?
C23 C24 H24 121.4 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.1(3) . . ?
C29 C28 H28 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.1(3) . . ?
C7 C8 H8 120.0 . . ?
C30 C29 C28 117.1(3) . . ?
C30 C29 H29 121.5 . . ?
C28 C29 H29 121.5 . . ?
C15 C14 C13 117.2(3) . . ?
C15 C14 H14 121.4 . . ?
C13 C14 H14 121.4 . . ?

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
Co2 N8 C26 N10 -24.7(4) . . . . ?
Co2 N8 C26 C27 156.8(2) . . . . ?
Co2 N8 C20 C19 44.5(3) . . . . ?
Co2 N5 C11 N3 -10.7(4) . . . . ?
Co2 N5 C11 C12 170.0(2) . . . . ?
Co2 N5 C15 C14 -173.7(3) . . . . ?
Co2 N4 C6 N2 7.9(3) . . . . ?
Co2 N4 C6 C7 -172.1(2) . . . . ?
Co2 N4 C10 C9 175.0(3) . . . . ?
Co2 N7 C21 N9 -11.5(4) . . . . ?
Co2 N7 C21 C22 167.7(2) . . . . ?
Co2 N7 C18 C17 4.4(3) . . . . ?
Co2 N6 C17 C18 45.7(3) . . . . ?
Co2 N6 C19 C20 40.3(3) . . . . ?
Co1 N10 C26 N8 9.7(4) . . . . ?
Co1 N10 C26 C27 -171.8(2) . . . . ?
Co1 N10 C30 C29 177.2(3) . . . . ?
Co1 N9 C21 N7 -9.0(3) . . . . ?
Co1 N9 C21 C22 171.7(2) . . . . ?
Co1 N9 C25 C24 -174.7(2) . . . . ?
Co1 N3 C11 N5 -10.1(4) . . . . ?
Co1 N3 C11 C12 169.1(2) . . . . ?
Co1 N3 C5 C4 1.7(4) . . . . ?
Co1 N2 C6 N4 -23.9(4) . . . . ?
Co1 N2 C6 C7 156.1(2) . . . . ?
Co1 N2 C3 C2 43.0(3) . . . . ?
Co1 N1 C4 C5 45.2(3) . . . . ?
Co1 N1 C2 C3 41.4(3) . . . . ?
N10 C26 C27 C28 -7.8(5) . . . . ?
N10 C30 C29 C28 -3.4(5) . . . . ?
N9 C21 C22 C23 6.0(4) . . . . ?
N9 C25 C24 C23 0.7(5) . . . . ?
N3 C11 C12 C13 -173.3(3) . . . . ?
N3 C5 C4 N1 -35.2(4) . . . . ?
N8 C26 C27 C28 170.6(3) . . . . ?
N8 C20 C19 N6 -58.2(3) . . . . ?
N2 C6 C7 C8 175.7(3) . . . . ?
N2 C3 C2 N1 -58.3(3) . . . . ?
N5 C11 C12 C13 5.9(5) . . . . ?
N5 C15 C14 C13 2.1(5) . . . . ?
N4 C6 C7 C8 -4.3(4) . . . . ?
N4 C10 C9 C8 -2.0(5) . . . . ?
N7 C21 C22 C23 -173.2(3) . . . . ?
N6 C17 C18 N7 -37.4(4) . . . . ?
C11 N3 C5 C4 170.1(3) . . . . ?
C11 N5 C15 C14 4.3(5) . . . . ?
C11 C12 C13 C14 0.4(5) . . . . ?
C26 N10 C30 C29 -3.3(5) . . . . ?
C26 N8 C20 C19 -158.3(3) . . . . ?
C26 C27 C28 C29 1.1(5) . . . . ?
C21 N9 C25 C24 5.0(4) . . . . ?
C21 N7 C18 C17 171.2(3) . . . . ?
C21 C22 C23 C24 -0.5(5) . . . . ?
C6 N2 C3 C2 -158.2(3) . . . . ?
C6 N4 C10 C9 -2.8(5) . . . . ?
C6 C7 C8 C9 -0.5(5) . . . . ?
C30 N10 C26 N8 -169.9(3) . . . . ?
C30 N10 C26 C27 8.7(4) . . . . ?
C25 N9 C21 N7 171.2(3) . . . . ?
C25 N9 C21 C22 -8.1(4) . . . . ?
C12 C13 C14 C15 -4.3(5) . . . . ?
C5 N3 C11 N5 -177.8(3) . . . . ?
C5 N3 C11 C12 1.5(5) . . . . ?
C1 N1 C4 C5 -178.4(3) . . . . ?
C1 N1 C2 C3 -95.0(3) . . . . ?
C15 N5 C11 N3 171.2(3) . . . . ?
C15 N5 C11 C12 -8.1(4) . . . . ?
C22 C23 C24 C25 -2.9(5) . . . . ?
C10 N4 C6 N2 -174.2(3) . . . . ?
C10 N4 C6 C7 5.9(4) . . . . ?
C10 C9 C8 C7 3.6(5) . . . . ?
C3 N2 C6 N4 179.5(2) . . . . ?
C3 N2 C6 C7 -0.5(4) . . . . ?
C4 N1 C2 C3 147.2(3) . . . . ?
C27 C28 C29 C30 4.4(5) . . . . ?
C17 N6 C19 C20 145.3(3) . . . . ?
C20 N8 C26 N10 -179.8(3) . . . . ?
C20 N8 C26 C27 1.7(5) . . . . ?
C19 N6 C17 C18 -59.2(3) . . . . ?
C16 N6 C17 C18 -177.8(3) . . . . ?
C16 N6 C19 C20 -96.6(3) . . . . ?
C18 N7 C21 N9 -177.5(2) . . . . ?
C18 N7 C21 C22 1.7(4) . . . . ?
C2 N1 C4 C5 -59.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
