# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_L_SQ
_database_code_depnum_ccdc_archive 'CCDC 2387426'
loop_
_audit_author_name
_audit_author_address
'Qing-Yan Liu'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2024-09-28 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H18 Cl5 Co3 N5 O12'
_chemical_formula_weight         994.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.5694(6)
_cell_length_b                   13.5608(4)
_cell_length_c                   18.5731(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.730(2)
_cell_angle_gamma                90
_cell_volume                     4923.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9016
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      68.27

_exptl_crystal_description       PLANK
_exptl_crystal_colour            PINK
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             1980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    10.775
_shelx_estimated_absorpt_T_min   0.090
_shelx_estimated_absorpt_T_max   0.277
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.2305
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44315
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.260
_diffrn_reflns_theta_max         68.425
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             8946
_reflns_number_gt                7962
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 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. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0837P)²+37.3483P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8946
_refine_ls_number_parameters     507
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.2063
_refine_ls_wR_factor_gt          0.2009
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.84802(4) 0.74050(6) 0.73910(4) 0.0149(2) Uani 1 1 d . . . . .
Co2 Co 0.65666(4) 0.73107(6) 0.74608(4) 0.0152(2) Uani 1 1 d . . . . .
Co3 Co 0.74129(4) 0.93529(6) 0.68198(5) 0.0170(2) Uani 1 1 d . . . . .
Cl1 Cl 0.6581(2) 0.39440(19) 0.8028(2) 0.1227(16) Uani 1 1 d . . . . .
Cl2 Cl 0.99194(12) 0.94576(19) 0.87860(13) 0.0777(9) Uani 1 1 d . . . . .
Cl3 Cl 0.49911(12) 0.91907(16) 0.87260(12) 0.0645(7) Uani 1 1 d . . . . .
Cl4 Cl 0.6520(2) 0.57704(14) 0.51878(11) 0.0968(12) Uani 1 1 d . . . . .
Cl5 Cl 0.8347(3) 0.58600(19) 0.51427(15) 0.0938(17) Uani 0.734(6) 1 d . . P A 1
Cl5A Cl 0.8477(7) 1.0044(5) 0.4852(5) 0.088(4) Uani 0.266(6) 1 d . . P A 2
O1 O 0.75031(14) 0.8039(2) 0.73841(17) 0.0070(6) Uani 1 1 d . U . . .
H1 H 0.753445 0.831732 0.787141 0.011 Uiso 1 1 calc R U . . .
O1W O 0.7307(3) 1.0643(3) 0.6230(3) 0.0455(13) Uani 1 1 d . . . . .
H1WA H 0.729367 1.113450 0.651545 0.068 Uiso 1 1 d R U . . .
H1WB H 0.691491 1.064182 0.600851 0.068 Uiso 1 1 d R U . . .
O2 O 0.6999(2) 0.5909(3) 0.7449(2) 0.0291(9) Uani 1 1 d . . . . .
O3 O 0.8116(2) 0.5976(3) 0.7271(3) 0.0326(10) Uani 1 1 d . . . . .
O4 O 0.8983(2) 0.8737(3) 0.7505(2) 0.0283(9) Uani 1 1 d . . . . .
O5 O 0.8238(2) 0.9997(3) 0.7383(3) 0.0340(10) Uani 1 1 d . . . . .
O6 O 0.8512(2) 0.7400(3) 0.6277(2) 0.0260(9) Uani 1 1 d . . . . .
O7 O 0.8034(3) 0.8857(3) 0.6018(2) 0.0404(11) Uani 1 1 d . . . . .
O8 O 0.59623(19) 0.8566(3) 0.7542(2) 0.0258(9) Uani 1 1 d . . . . .
O9 O 0.6678(2) 0.9860(3) 0.7513(2) 0.0309(10) Uani 1 1 d . . . . .
O10 O 0.6507(2) 0.7215(3) 0.6347(2) 0.0239(8) Uani 1 1 d . . . . .
O11 O 0.6604(2) 0.8823(3) 0.6148(2) 0.0295(9) Uani 1 1 d . . . . .
N1 N 0.7671(6) 0.2483(5) 0.6688(6) 0.085(3) Uani 1 1 d . . . . .
N2 N 1.0525(2) 1.1646(4) 0.7593(3) 0.0274(11) Uani 1 1 d . . . . .
N3 N 0.8463(2) 0.7715(3) 0.3544(3) 0.0200(9) Uani 1 1 d . . . . .
N4 N 0.4380(2) 1.1446(3) 0.7546(3) 0.0250(10) Uani 1 1 d . . . . .
N5 N 0.6626(2) 0.7711(3) 0.3610(3) 0.0202(9) Uani 1 1 d . . . . .
C1 C 0.7557(3) 0.5553(4) 0.7299(3) 0.0236(12) Uani 1 1 d . . . . .
C2 C 0.7256(6) 0.2766(6) 0.7176(7) 0.084(4) Uani 1 1 d . . . . .
H2 H 0.699348 0.228943 0.739327 0.101 Uiso 1 1 calc R U . . .
C3 C 0.7185(5) 0.3734(6) 0.7389(6) 0.066(3) Uani 1 1 d . . . . .
C4 C 0.7577(4) 0.4477(5) 0.7099(4) 0.0353(15) Uani 1 1 d . . . . .
C5 C 0.8034(5) 0.4162(6) 0.6598(6) 0.062(3) Uani 1 1 d . . . . .
H5 H 0.832507 0.461576 0.639689 0.075 Uiso 1 1 calc R U . . .
C6 C 0.8062(7) 0.3184(7) 0.6394(7) 0.090(4) Uani 1 1 d . . . . .
H6 H 0.835952 0.300121 0.604144 0.107 Uiso 1 1 calc R U . . .
C7 C 0.8816(3) 0.9629(4) 0.7482(3) 0.0228(12) Uani 1 1 d . . . . .
C8 C 1.0458(3) 1.0985(5) 0.8106(4) 0.0311(14) Uani 1 1 d . . . . .
H8 H 1.078083 1.096452 0.848970 0.037 Uiso 1 1 calc R U . . .
C9 C 0.9919(3) 1.0317(5) 0.8088(4) 0.0360(15) Uani 1 1 d . . . . .
C10 C 0.9413(3) 1.0344(4) 0.7555(3) 0.0243(12) Uani 1 1 d . . . . .
C11 C 0.9475(3) 1.1085(5) 0.7039(4) 0.0342(15) Uani 1 1 d . . . . .
H11 H 0.914155 1.115649 0.666834 0.041 Uiso 1 1 calc R U . . .
C12 C 1.0034(3) 1.1713(5) 0.7080(4) 0.0335(15) Uani 1 1 d . . . . .
H12 H 1.006528 1.220170 0.673180 0.040 Uiso 1 1 calc R U . . .
C13 C 0.8306(3) 0.8068(4) 0.5866(3) 0.0246(12) Uani 1 1 d . . . . .
C14 C 0.8413(3) 0.6953(4) 0.3974(3) 0.0291(13) Uani 1 1 d . . . . .
H14 H 0.839343 0.633162 0.376209 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8387(4) 0.6998(5) 0.4724(4) 0.0347(14) Uani 1 1 d . . . . .
C16 C 0.8381(3) 0.7918(5) 0.5057(3) 0.0274(13) Uani 1 1 d . . . . .
C17 C 0.8425(4) 0.8723(5) 0.4609(4) 0.0386(16) Uani 1 1 d . . . . .
C18 C 0.8475(4) 0.8606(5) 0.3876(3) 0.0376(16) Uani 1 1 d . . . . .
H18 H 0.851852 0.916755 0.359412 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6104(3) 0.9458(4) 0.7547(3) 0.0232(12) Uani 1 1 d . . . . .
C20 C 0.4435(3) 1.0718(4) 0.8020(3) 0.0273(13) Uani 1 1 d . . . . .
H20 H 0.409115 1.063746 0.834366 0.033 Uiso 1 1 calc R U . . .
C21 C 0.4985(3) 1.0068(4) 0.8052(3) 0.0284(13) Uani 1 1 d . . . . .
C22 C 0.5505(3) 1.0168(4) 0.7575(3) 0.0239(12) Uani 1 1 d . . . . .
C23 C 0.5447(3) 1.0943(4) 0.7098(4) 0.0307(14) Uani 1 1 d . . . . .
H23 H 0.578711 1.104722 0.677310 0.037 Uiso 1 1 calc R U . . .
C24 C 0.4888(3) 1.1567(5) 0.7096(4) 0.0324(14) Uani 1 1 d . . . . .
H24 H 0.486449 1.208927 0.677053 0.039 Uiso 1 1 calc R U . . .
C25 C 0.6544(3) 0.7948(4) 0.5947(3) 0.0231(12) Uani 1 1 d . . . . .
C26 C 0.6614(3) 0.6892(5) 0.4028(4) 0.0329(14) Uani 1 1 d . . . . .
H26 H 0.664020 0.628095 0.380337 0.039 Uiso 1 1 calc R U . . .
C27 C 0.6566(3) 0.6910(4) 0.4769(3) 0.0298(13) Uani 1 1 d . . . . .
C28 C 0.6546(3) 0.7796(4) 0.5140(3) 0.0243(12) Uani 1 1 d . . . . .
C29 C 0.6564(4) 0.8626(4) 0.4715(3) 0.0340(15) Uani 1 1 d . . . . .
H29 H 0.655116 0.924395 0.493014 0.041 Uiso 1 1 calc R U . . .
C30 C 0.6601(4) 0.8562(4) 0.3977(4) 0.0358(15) Uani 1 1 d . . . . .
H30 H 0.660880 0.914689 0.371643 0.043 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 O4 2.063(4) . ?
Co1 O3 2.072(4) . ?
Co1 O6 2.073(4) . ?
Co1 O1 2.096(3) . ?
Co1 N3 2.150(5) 4_576 ?
Co1 N2 2.201(5) 2_746 ?
Co2 O10 2.071(4) . ?
Co2 O2 2.081(4) . ?
Co2 O8 2.082(4) . ?
Co2 O1 2.092(3) . ?
Co2 N5 2.133(5) 4_576 ?
Co2 N4 2.192(5) 2_646 ?
Co3 O1W 2.068(4) . ?
Co3 O1 2.071(3) . ?
Co3 O7 2.079(5) . ?
Co3 O5 2.075(4) . ?
Co3 O11 2.095(4) . ?
Co3 O9 2.093(4) . ?
Cl1 C3 1.739(10) . ?
Cl2 C9 1.744(7) . ?
Cl3 C21 1.727(6) . ?
Cl4 C27 1.734(6) . ?
Cl5 C15 1.732(7) . ?
Cl5A C17 1.848(10) . ?
O1 H1 0.9800 . ?
O1W H1WA 0.8528 . ?
O1W H1WB 0.8533 . ?
O2 C1 1.239(7) . ?
O3 C1 1.239(7) . ?
O4 C7 1.253(7) . ?
O5 C7 1.242(7) . ?
O6 C13 1.239(7) . ?
O7 C13 1.234(7) . ?
O8 C19 1.241(7) . ?
O9 C19 1.253(7) . ?
O10 C25 1.246(7) . ?
O11 C25 1.248(7) . ?
N1 C2 1.302(14) . ?
N1 C6 1.352(14) . ?
N2 C12 1.325(8) . ?
N2 C8 1.319(8) . ?
N3 C14 1.312(8) . ?
N3 C18 1.356(8) . ?
N4 C20 1.324(8) . ?
N4 C24 1.339(8) . ?
N5 C30 1.342(8) . ?
N5 C26 1.356(8) . ?
C1 C4 1.507(8) . ?
C2 C3 1.380(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(10) . ?
C4 C5 1.387(11) . ?
C5 C6 1.381(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C10 1.519(7) . ?
C8 C9 1.389(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.367(9) . ?
C10 C11 1.399(9) . ?
C11 C12 1.385(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C16 1.530(8) . ?
C14 C15 1.397(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(9) . ?
C16 C17 1.378(9) . ?
C17 C18 1.379(9) . ?
C18 H18 0.9300 . ?
C19 C22 1.519(7) . ?
C20 C21 1.391(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(8) . ?
C22 C23 1.376(9) . ?
C23 C24 1.383(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C28 1.512(8) . ?
C26 C27 1.384(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(8) . ?
C28 C29 1.376(9) . ?
C29 C30 1.378(9) . ?
C29 H29 0.9300 . ?
C30 H30 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
O4 Co1 O3 171.62(17) . . ?
O4 Co1 O6 93.91(17) . . ?
O3 Co1 O6 85.17(18) . . ?
O4 Co1 O1 94.14(14) . . ?
O3 Co1 O1 94.23(14) . . ?
O6 Co1 O1 93.77(14) . . ?
O4 Co1 N3 89.69(17) . 4_576 ?
O3 Co1 N3 90.84(18) . 4_576 ?
O6 Co1 N3 175.40(16) . 4_576 ?
O1 Co1 N3 88.81(15) . 4_576 ?
O4 Co1 N2 89.48(17) . 2_746 ?
O3 Co1 N2 82.15(18) . 2_746 ?
O6 Co1 N2 86.75(18) . 2_746 ?
O1 Co1 N2 176.30(16) . 2_746 ?
N3 Co1 N2 90.43(18) 4_576 2_746 ?
O10 Co2 O2 86.30(17) . . ?
O10 Co2 O8 96.80(16) . . ?
O2 Co2 O8 168.49(16) . . ?
O10 Co2 O1 88.24(14) . . ?
O2 Co2 O1 94.17(14) . . ?
O8 Co2 O1 96.99(14) . . ?
O10 Co2 N5 175.59(16) . 4_576 ?
O2 Co2 N5 89.72(17) . 4_576 ?
O8 Co2 N5 86.74(17) . 4_576 ?
O1 Co2 N5 93.95(15) . 4_576 ?
O10 Co2 N4 87.35(17) . 2_646 ?
O2 Co2 N4 81.67(17) . 2_646 ?
O8 Co2 N4 87.39(17) . 2_646 ?
O1 Co2 N4 174.12(16) . 2_646 ?
N5 Co2 N4 90.20(18) 4_576 2_646 ?
O1W Co3 O1 178.23(17) . . ?
O1W Co3 O7 86.7(2) . . ?
O1 Co3 O7 92.62(15) . . ?
O1W Co3 O5 88.09(19) . . ?
O1 Co3 O5 93.55(15) . . ?
O7 Co3 O5 91.7(2) . . ?
O1W Co3 O11 85.49(18) . . ?
O1 Co3 O11 92.85(14) . . ?
O7 Co3 O11 85.0(2) . . ?
O5 Co3 O11 172.95(18) . . ?
O1W Co3 O9 89.6(2) . . ?
O1 Co3 O9 90.91(15) . . ?
O7 Co3 O9 171.91(19) . . ?
O5 Co3 O9 95.34(17) . . ?
O11 Co3 O9 87.53(17) . . ?
Co3 O1 Co2 112.75(13) . . ?
Co3 O1 Co1 114.31(13) . . ?
Co2 O1 Co1 127.44(15) . . ?
Co3 O1 H1 97.8 . . ?
Co2 O1 H1 97.8 . . ?
Co1 O1 H1 97.8 . . ?
Co3 O1W H1WA 109.8 . . ?
Co3 O1W H1WB 108.7 . . ?
H1WA O1W H1WB 104.3 . . ?
C1 O2 Co2 136.2(4) . . ?
C1 O3 Co1 136.7(4) . . ?
C7 O4 Co1 136.0(4) . . ?
C7 O5 Co3 125.9(4) . . ?
C13 O6 Co1 126.0(4) . . ?
C13 O7 Co3 135.9(4) . . ?
C19 O8 Co2 132.1(4) . . ?
C19 O9 Co3 122.1(4) . . ?
C25 O10 Co2 123.0(4) . . ?
C25 O11 Co3 124.3(4) . . ?
C2 N1 C6 117.3(8) . . ?
C12 N2 C8 118.2(5) . . ?
C12 N2 Co1 126.1(4) . 2_756 ?
C8 N2 Co1 115.2(4) . 2_756 ?
C14 N3 C18 115.2(5) . . ?
C14 N3 Co1 123.4(4) . 4_575 ?
C18 N3 Co1 121.3(4) . 4_575 ?
C20 N4 C24 117.9(5) . . ?
C20 N4 Co2 116.3(4) . 2_656 ?
C24 N4 Co2 125.7(4) . 2_656 ?
C30 N5 C26 114.3(5) . . ?
C30 N5 Co2 121.2(4) . 4_575 ?
C26 N5 Co2 124.0(4) . 4_575 ?
O3 C1 O2 128.3(5) . . ?
O3 C1 C4 113.9(5) . . ?
O2 C1 C4 117.8(5) . . ?
N1 C2 C3 123.7(9) . . ?
N1 C2 H2 118.2 . . ?
C3 C2 H2 118.2 . . ?
C2 C3 C4 120.8(9) . . ?
C2 C3 Cl1 115.6(7) . . ?
C4 C3 Cl1 123.5(6) . . ?
C5 C4 C3 114.9(7) . . ?
C5 C4 C1 119.3(6) . . ?
C3 C4 C1 125.8(7) . . ?
C6 C5 C4 121.1(9) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
N1 C6 C5 122.2(10) . . ?
N1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
O5 C7 O4 128.8(5) . . ?
O5 C7 C10 116.6(5) . . ?
O4 C7 C10 114.5(5) . . ?
N2 C8 C9 121.8(6) . . ?
N2 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 121.6(6) . . ?
C10 C9 Cl2 122.0(4) . . ?
C8 C9 Cl2 116.4(5) . . ?
C9 C10 C11 115.6(5) . . ?
C9 C10 C7 125.2(5) . . ?
C11 C10 C7 119.3(5) . . ?
C12 C11 C10 119.9(6) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
N2 C12 C11 122.8(6) . . ?
N2 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
O6 C13 O7 128.6(6) . . ?
O6 C13 C16 117.7(5) . . ?
O7 C13 C16 113.7(5) . . ?
N3 C14 C15 125.3(6) . . ?
N3 C14 H14 117.3 . . ?
C15 C14 H14 117.3 . . ?
C14 C15 C16 119.0(6) . . ?
C14 C15 Cl5 114.4(5) . . ?
C16 C15 Cl5 126.6(5) . . ?
C17 C16 C15 116.0(6) . . ?
C17 C16 C13 120.0(5) . . ?
C15 C16 C13 124.0(6) . . ?
C16 C17 C18 121.0(6) . . ?
C16 C17 Cl5A 128.7(6) . . ?
C18 C17 Cl5A 110.3(6) . . ?
N3 C18 C17 123.4(6) . . ?
N3 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
O8 C19 O9 128.6(5) . . ?
O8 C19 C22 116.5(5) . . ?
O9 C19 C22 114.8(5) . . ?
N4 C20 C21 122.6(5) . . ?
N4 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
C20 C21 C22 120.0(6) . . ?
C20 C21 Cl3 116.5(5) . . ?
C22 C21 Cl3 123.4(4) . . ?
C23 C22 C21 116.4(5) . . ?
C23 C22 C19 120.1(5) . . ?
C21 C22 C19 123.4(5) . . ?
C22 C23 C24 120.7(6) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
N4 C24 C23 122.2(6) . . ?
N4 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
O10 C25 O11 125.9(5) . . ?
O10 C25 C28 119.1(5) . . ?
O11 C25 C28 115.0(5) . . ?
N5 C26 C27 123.9(6) . . ?
N5 C26 H26 118.0 . . ?
C27 C26 H26 118.0 . . ?
C26 C27 C28 121.0(5) . . ?
C26 C27 Cl4 115.9(5) . . ?
C28 C27 Cl4 123.1(5) . . ?
C29 C28 C27 114.9(5) . . ?
C29 C28 C25 117.3(5) . . ?
C27 C28 C25 127.7(5) . . ?
C28 C29 C30 121.6(6) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
N5 C30 C29 124.3(6) . . ?
N5 C30 H30 117.8 . . ?
C29 C30 H30 117.8 . . ?

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 O3 C1 O2 -2.9(11) . . . . ?
Co1 O3 C1 C4 174.9(5) . . . . ?
Co2 O2 C1 O3 20.1(11) . . . . ?
Co2 O2 C1 C4 -157.6(5) . . . . ?
C6 N1 C2 C3 2(2) . . . . ?
N1 C2 C3 C4 -2(2) . . . . ?
N1 C2 C3 Cl1 178.0(12) . . . . ?
C2 C3 C4 C5 -0.4(15) . . . . ?
Cl1 C3 C4 C5 179.7(8) . . . . ?
C2 C3 C4 C1 -178.5(10) . . . . ?
Cl1 C3 C4 C1 1.6(14) . . . . ?
O3 C1 C4 C5 -31.2(10) . . . . ?
O2 C1 C4 C5 146.8(8) . . . . ?
O3 C1 C4 C3 146.8(8) . . . . ?
O2 C1 C4 C3 -35.2(11) . . . . ?
C3 C4 C5 C6 2.5(15) . . . . ?
C1 C4 C5 C6 -179.2(10) . . . . ?
C2 N1 C6 C5 0(2) . . . . ?
C4 C5 C6 N1 -3(2) . . . . ?
Co3 O5 C7 O4 -26.9(9) . . . . ?
Co3 O5 C7 C10 150.2(4) . . . . ?
Co1 O4 C7 O5 1.1(11) . . . . ?
Co1 O4 C7 C10 -176.0(4) . . . . ?
C12 N2 C8 C9 5.0(10) . . . . ?
Co1 N2 C8 C9 -167.5(5) 2_756 . . . ?
N2 C8 C9 C10 -3.2(11) . . . . ?
N2 C8 C9 Cl2 177.6(5) . . . . ?
C8 C9 C10 C11 -0.3(10) . . . . ?
Cl2 C9 C10 C11 178.9(5) . . . . ?
C8 C9 C10 C7 178.3(6) . . . . ?
Cl2 C9 C10 C7 -2.5(10) . . . . ?
O5 C7 C10 C9 131.5(7) . . . . ?
O4 C7 C10 C9 -51.0(9) . . . . ?
O5 C7 C10 C11 -50.0(8) . . . . ?
O4 C7 C10 C11 127.5(6) . . . . ?
C9 C10 C11 C12 1.7(10) . . . . ?
C7 C10 C11 C12 -176.9(6) . . . . ?
C8 N2 C12 C11 -3.5(10) . . . . ?
Co1 N2 C12 C11 168.1(5) 2_756 . . . ?
C10 C11 C12 N2 0.1(11) . . . . ?
Co1 O6 C13 O7 -1.3(9) . . . . ?
Co1 O6 C13 C16 179.7(4) . . . . ?
Co3 O7 C13 O6 -30.3(11) . . . . ?
Co3 O7 C13 C16 148.7(5) . . . . ?
C18 N3 C14 C15 -1.4(9) . . . . ?
Co1 N3 C14 C15 -178.8(5) 4_575 . . . ?
N3 C14 C15 C16 3.2(10) . . . . ?
N3 C14 C15 Cl5 -178.2(6) . . . . ?
C14 C15 C16 C17 -2.2(9) . . . . ?
Cl5 C15 C16 C17 179.3(6) . . . . ?
C14 C15 C16 C13 175.9(6) . . . . ?
Cl5 C15 C16 C13 -2.6(10) . . . . ?
O6 C13 C16 C17 -154.3(6) . . . . ?
O7 C13 C16 C17 26.6(8) . . . . ?
O6 C13 C16 C15 27.7(9) . . . . ?
O7 C13 C16 C15 -151.4(6) . . . . ?
C15 C16 C17 C18 -0.2(10) . . . . ?
C13 C16 C17 C18 -178.3(6) . . . . ?
C15 C16 C17 Cl5A -176.5(8) . . . . ?
C13 C16 C17 Cl5A 5.3(11) . . . . ?
C14 N3 C18 C17 -1.3(10) . . . . ?
Co1 N3 C18 C17 176.2(6) 4_575 . . . ?
C16 C17 C18 N3 2.1(12) . . . . ?
Cl5A C17 C18 N3 179.0(7) . . . . ?
Co2 O8 C19 O9 -1.2(10) . . . . ?
Co2 O8 C19 C22 176.8(4) . . . . ?
Co3 O9 C19 O8 41.2(8) . . . . ?
Co3 O9 C19 C22 -136.8(4) . . . . ?
C24 N4 C20 C21 -1.7(9) . . . . ?
Co2 N4 C20 C21 175.6(5) 2_656 . . . ?
N4 C20 C21 C22 -0.1(10) . . . . ?
N4 C20 C21 Cl3 177.5(5) . . . . ?
C20 C21 C22 C23 1.5(9) . . . . ?
Cl3 C21 C22 C23 -176.0(5) . . . . ?
C20 C21 C22 C19 -176.5(6) . . . . ?
Cl3 C21 C22 C19 6.0(9) . . . . ?
O8 C19 C22 C23 -130.6(6) . . . . ?
O9 C19 C22 C23 47.6(8) . . . . ?
O8 C19 C22 C21 47.4(8) . . . . ?
O9 C19 C22 C21 -134.4(6) . . . . ?
C21 C22 C23 C24 -1.2(9) . . . . ?
C19 C22 C23 C24 177.0(6) . . . . ?
C20 N4 C24 C23 2.1(10) . . . . ?
Co2 N4 C24 C23 -174.9(5) 2_656 . . . ?
C22 C23 C24 N4 -0.7(11) . . . . ?
Co2 O10 C25 O11 -1.6(8) . . . . ?
Co2 O10 C25 C28 175.6(4) . . . . ?
Co3 O11 C25 O10 58.6(8) . . . . ?
Co3 O11 C25 C28 -118.8(4) . . . . ?
C30 N5 C26 C27 1.3(9) . . . . ?
Co2 N5 C26 C27 -171.6(5) 4_575 . . . ?
N5 C26 C27 C28 -1.9(10) . . . . ?
N5 C26 C27 Cl4 177.1(5) . . . . ?
C26 C27 C28 C29 1.2(9) . . . . ?
Cl4 C27 C28 C29 -177.7(5) . . . . ?
C26 C27 C28 C25 -175.4(6) . . . . ?
Cl4 C27 C28 C25 5.7(9) . . . . ?
O10 C25 C28 C29 177.9(6) . . . . ?
O11 C25 C28 C29 -4.5(8) . . . . ?
O10 C25 C28 C27 -5.6(9) . . . . ?
O11 C25 C28 C27 172.0(6) . . . . ?
C27 C28 C29 C30 -0.1(10) . . . . ?
C25 C28 C29 C30 176.8(6) . . . . ?
C26 N5 C30 C29 -0.2(10) . . . . ?
Co2 N5 C30 C29 172.9(6) 4_575 . . . ?
C28 C29 C30 N5 -0.4(11) . . . . ?

_refine_diff_density_max         1.438
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.135




# start Validation Reply Form
_vrf_PLAT213_L_SQ                
;
PROBLEM: Atom O1              has ADP max/min Ratio .....        4.1 prolat
RESPONSE: The oxygen atom has large thermal vibrations, resulting in 
large different Ueq values in different directions.
;
_vrf_PLAT220_L_SQ                
;
PROBLEM: NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range        6.5 Ratio 
RESPONSE: The oxygen atom has large thermal vibrations, resulting in 
large different Ueq values in different directions.
;
# end Validation Reply Form

