# Electronic Supplementary Material (ESI) 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_Co
_database_code_depnum_ccdc_archive 'CCDC 2308081'
loop_
_audit_author_name
_audit_author_address
'Satoshi '
;Department of Chemistry, Fukuoka University, Fukuoka, Japan
Japan
;
_audit_update_record             
;
2023-11-15 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H44 Cl4 Co2 N6 O12'
_chemical_formula_weight         988.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

_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'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'-y+1/4, -x+1/4, -z+1/4'
'y+3/4, x+1/4, -z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1, y+1/2, -z+1/2'
'-y+3/4, -x+3/4, -z+3/4'
'y+5/4, x+3/4, -z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z-1/2'
'x-1/2, -y, z'
'y-1/4, x-1/4, z-1/4'
'-y-3/4, -x-1/4, z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'y+1/4, x+1/4, z+1/4'
'-y-1/4, -x+1/4, z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'

_cell_length_a                   21.7704(9)
_cell_length_b                   21.7704(9)
_cell_length_c                   37.9027(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17964.0(15)
_cell_formula_units_Z            16
_cell_measurement_temperature    130(2)

_cell_measurement_reflns_used    78437

_cell_measurement_theta_min      3.15

_cell_measurement_theta_max      27.48


_exptl_crystal_description       block

_exptl_crystal_colour            green

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_F_000             8128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.038
_shelx_estimated_absorpt_T_min   0.681
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.2780

_exptl_absorpt_correction_T_max  1.0000

_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'

_diffrn_measurement_method       ω

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            134460
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         3.148
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5141
_reflns_number_gt                4780
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0676P)²+106.8312P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5141
_refine_ls_number_parameters     381
_refine_ls_number_restraints     279
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.1868
_refine_ls_wR_factor_gt          0.1832
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_restrained_S_all      1.209
_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 0.23566(2) 0.48176(2) 0.58885(2) 0.02261(17) Uani 1 1 d . . . . .
O1 O 0.25037(14) 0.57341(13) 0.59341(7) 0.0300(6) Uani 1 1 d . . . . .
O2 O 0.21927(14) 0.57642(13) 0.65005(7) 0.0296(6) Uani 1 1 d . . . . .
O3 O 0.27735(14) 0.89119(13) 0.59833(7) 0.0307(6) Uani 1 1 d . . . . .
O4 O 0.25403(14) 0.89413(14) 0.65613(7) 0.0322(6) Uani 1 1 d . . . . .
N1 N 0.24469(14) 0.48047(14) 0.53402(8) 0.0239(6) Uani 1 1 d . . . . .
C1 C 0.23636(18) 0.60129(19) 0.62144(10) 0.0288(8) Uani 1 1 d . . . . .
C2 C 0.2422(2) 0.67022(18) 0.62200(10) 0.0290(8) Uani 1 1 d . . . . .
C3 C 0.2288(2) 0.7086(2) 0.59370(10) 0.0359(10) Uani 1 1 d . . . . .
C4 C 0.2369(2) 0.77128(19) 0.59650(10) 0.0342(9) Uani 1 1 d . . . . .
H4 H 0.226777 0.796677 0.576958 0.041 Uiso 1 1 calc R U . . .
C5 C 0.2594(2) 0.79834(19) 0.62714(10) 0.0303(9) Uani 1 1 d . . . . .
C6 C 0.2739(2) 0.7590(2) 0.65513(10) 0.0349(10) Uani 1 1 d . . . . .
C7 C 0.2645(2) 0.69682(19) 0.65278(10) 0.0347(10) Uani 1 1 d . . . . .
H7 H 0.273458 0.671489 0.672532 0.042 Uiso 1 1 calc R U . . .
C8 C 0.26461(19) 0.86718(19) 0.62772(10) 0.0288(8) Uani 1 1 d . . . . .
Cl1 Cl 0.19728(9) 0.68086(6) 0.55454(3) 0.0635(5) Uani 1 1 d . . . . .
Cl2 Cl 0.30487(8) 0.78682(6) 0.69435(3) 0.0612(5) Uani 1 1 d . . . . .
C9 C 0.1915(2) 0.5117(3) 0.51727(10) 0.0414(12) Uani 1 1 d . . . . .
H9 H 0.188680 0.554458 0.526066 0.050 Uiso 1 1 calc R U . . .
H9A H 0.153092 0.490133 0.523757 0.050 Uiso 1 1 calc R U . . .
C10 C 0.2474(3) 0.4172(2) 0.52034(10) 0.0416(11) Uani 1 1 d . . . . .
H10 H 0.209903 0.394661 0.527503 0.050 Uiso 1 1 calc R U . . .
H10A H 0.283310 0.395760 0.530605 0.050 Uiso 1 1 calc R U . . .
C11 C 0.1985(2) 0.5122(3) 0.47705(11) 0.0421(12) Uani 1 1 d . . . . .
H11 H 0.162571 0.491719 0.466189 0.051 Uiso 1 1 calc R U . . .
H11A H 0.199485 0.555236 0.468570 0.051 Uiso 1 1 calc R U . . .
N2 N 0.3871(3) 0.7739(3) 0.80831(16) 0.0828(18) Uani 1 1 d D U . . .
C12A C 0.3908(9) 0.7167(7) 0.8251(5) 0.127(8) Uani 0.731(12) 1 d D U P A 1
H18 H 0.363881 0.687330 0.813108 0.191 Uiso 0.731(12) 1 calc R U P A 1
H19 H 0.377965 0.720946 0.849775 0.191 Uiso 0.731(12) 1 calc R U P A 1
H20 H 0.433295 0.701800 0.824244 0.191 Uiso 0.731(12) 1 calc R U P A 1
C13A C 0.4123(6) 0.8260(7) 0.8277(4) 0.115(5) Uani 0.731(12) 1 d D U P A 1
H21 H 0.451219 0.814099 0.838746 0.172 Uiso 0.731(12) 1 calc R U P A 1
H22 H 0.383135 0.838754 0.846020 0.172 Uiso 0.731(12) 1 calc R U P A 1
H23 H 0.419407 0.860260 0.811436 0.172 Uiso 0.731(12) 1 calc R U P A 1
C14A C 0.3546(5) 0.7851(5) 0.7796(2) 0.074(3) Uani 0.731(12) 1 d D U P A 1
H24 H 0.333230 0.752165 0.768732 0.089 Uiso 0.731(12) 1 calc R U P A 1
O5A O 0.3507(5) 0.8381(4) 0.76611(19) 0.095(3) Uani 0.731(12) 1 d D U P A 1
C12B C 0.408(2) 0.7423(17) 0.8386(9) 0.112(14) Uani 0.269(12) 1 d D U P A 2
H25 H 0.402381 0.768112 0.859488 0.168 Uiso 0.269(12) 1 calc R U P A 2
H26 H 0.452060 0.732820 0.835875 0.168 Uiso 0.269(12) 1 calc R U P A 2
H27 H 0.385135 0.703970 0.841398 0.168 Uiso 0.269(12) 1 calc R U P A 2
C13B C 0.375(3) 0.7334(17) 0.7779(9) 0.175(18) Uani 0.269(12) 1 d D U P A 2
H28 H 0.348448 0.699652 0.785139 0.262 Uiso 0.269(12) 1 calc R U P A 2
H29 H 0.414511 0.716566 0.769375 0.262 Uiso 0.269(12) 1 calc R U P A 2
H30 H 0.355790 0.756950 0.759027 0.262 Uiso 0.269(12) 1 calc R U P A 2
C14B C 0.3865(18) 0.8331(9) 0.8034(9) 0.105(9) Uani 0.269(12) 1 d D U P A 2
H31 H 0.373471 0.854488 0.823927 0.125 Uiso 0.269(12) 1 calc R U P A 2
O5B O 0.399(2) 0.8691(17) 0.7786(10) 0.200(17) Uani 0.269(12) 1 d D U P A 2
N3 N 0.3946(4) 0.7300(4) 0.5528(3) 0.123(3) Uani 1 1 d D U . . .
C15A C 0.4040(16) 0.7059(14) 0.5840(6) 0.129(10) Uani 0.390(3) 1 d D U P B 1
H32 H 0.387462 0.664047 0.584460 0.193 Uiso 0.390(3) 1 calc R U P B 1
H33 H 0.383381 0.730840 0.601935 0.193 Uiso 0.390(3) 1 calc R U P B 1
H34 H 0.448205 0.704739 0.588835 0.193 Uiso 0.390(3) 1 calc R U P B 1
C16A C 0.4248(19) 0.7492(19) 0.5181(7) 0.213(16) Uani 0.390(3) 1 d D U P B 1
H16A H 0.393643 0.766462 0.502309 0.255 Uiso 0.390(3) 1 calc R U P B 1
H16B H 0.456427 0.780181 0.522808 0.255 Uiso 0.390(3) 1 calc R U P B 1
H16C H 0.443700 0.713243 0.506963 0.255 Uiso 0.390(3) 1 calc R U P B 1
C17A C 0.3804(15) 0.6636(11) 0.5425(7) 0.119(8) Uani 0.390(3) 1 d D U P B 1
H17A H 0.369495 0.637632 0.561637 0.143 Uiso 0.390(3) 1 calc R U P B 1
O6A O 0.3808(8) 0.6390(7) 0.5141(4) 0.095(5) Uani 0.390(3) 1 d D U P B 1
C15B C 0.411(2) 0.7518(16) 0.5833(7) 0.118(12) Uani 0.247(3) 1 d D U P B 2
H15D H 0.395436 0.793995 0.585617 0.142 Uiso 0.247(3) 1 calc R U P B 2
H15E H 0.393044 0.726299 0.602017 0.142 Uiso 0.247(3) 1 calc R U P B 2
H15F H 0.455525 0.751657 0.585205 0.142 Uiso 0.247(3) 1 calc R U P B 2
C16B C 0.3828(19) 0.6940(15) 0.5204(6) 0.104(11) Uani 0.247(3) 1 d D U P B 2
H16D H 0.347955 0.666368 0.524341 0.125 Uiso 0.247(3) 1 calc R U P B 2
H16E H 0.419364 0.669763 0.514510 0.125 Uiso 0.247(3) 1 calc R U P B 2
H16F H 0.373364 0.721970 0.500893 0.125 Uiso 0.247(3) 1 calc R U P B 2
C17B C 0.384(2) 0.7961(12) 0.5436(8) 0.116(11) Uani 0.247(3) 1 d D U P B 2
H17B H 0.388763 0.823997 0.562668 0.140 Uiso 0.247(3) 1 calc R U P B 2
O6B O 0.3706(17) 0.8197(14) 0.5158(7) 0.135(11) Uani 0.247(3) 1 d D U P B 2
C15C C 0.3620(11) 0.7620(11) 0.5305(7) 0.097(7) Uani 0.363(3) 1 d D U P B 3
H15G H 0.347583 0.735124 0.511487 0.116 Uiso 0.363(3) 1 calc R U P B 3
H15H H 0.326598 0.779845 0.542754 0.116 Uiso 0.363(3) 1 calc R U P B 3
H15I H 0.387293 0.794930 0.520567 0.116 Uiso 0.363(3) 1 calc R U P B 3
C16C C 0.3976(18) 0.6742(10) 0.5758(10) 0.131(15) Uani 0.363(3) 1 d D . P B 3
H16G H 0.370134 0.679608 0.596106 0.157 Uiso 0.363(3) 1 calc R U P B 3
H16H H 0.439762 0.668370 0.584205 0.157 Uiso 0.363(3) 1 calc R U P B 3
H16I H 0.384714 0.638091 0.562284 0.157 Uiso 0.363(3) 1 calc R U P B 3
C17C C 0.4035(15) 0.7857(11) 0.5733(8) 0.117(10) Uani 0.363(3) 1 d D U P B 3
H17C H 0.392078 0.823303 0.562451 0.140 Uiso 0.363(3) 1 calc R U P B 3
O6C O 0.4243(18) 0.789(2) 0.6032(8) 0.28(2) Uani 0.363(3) 1 d D U P B 3


_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 O3 2.024(3) 27_545 ?
Co1 O4 2.025(3) 32_466 ?
Co1 O1 2.028(3) . ?
Co1 O2 2.038(3) 6_456 ?
Co1 N1 2.088(3) . ?
Co1 Co1 2.7428(9) 6_456 ?
O1 C1 1.261(5) . ?
O2 C1 1.268(5) . ?
O3 C8 1.261(4) . ?
O4 C8 1.248(5) . ?
N1 C10 1.473(5) . ?
N1 C11 1.478(5) 4_556 ?
N1 C9 1.486(5) . ?
C1 C2 1.506(6) . ?
C2 C7 1.390(5) . ?
C2 C3 1.391(5) . ?
C3 C4 1.379(6) . ?
C3 Cl1 1.743(4) . ?
C4 C5 1.392(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(5) . ?
C5 C8 1.503(6) . ?
C6 C7 1.372(6) . ?
C6 Cl2 1.742(4) . ?
C7 H7 0.9500 . ?
C9 C11 1.532(5) . ?
C9 H9 0.9900 . ?
C9 H9A 0.9900 . ?
C10 C10 1.546(8) 4_556 ?
C10 H10 0.9900 . ?
C10 H10A 0.9900 . ?
C11 H11 0.9900 . ?
C11 H11A 0.9900 . ?
N2 C14B 1.303(18) . ?
N2 C14A 1.320(10) . ?
N2 C12A 1.401(13) . ?
N2 C12B 1.416(19) . ?
N2 C13A 1.460(14) . ?
N2 C13B 1.47(2) . ?
C12A H18 0.9800 . ?
C12A H19 0.9800 . ?
C12A H20 0.9800 . ?
C13A H21 0.9800 . ?
C13A H22 0.9800 . ?
C13A H23 0.9800 . ?
C14A O5A 1.264(12) . ?
C14A H24 0.9500 . ?
C12B H25 0.9800 . ?
C12B H26 0.9800 . ?
C12B H27 0.9800 . ?
C13B H28 0.9800 . ?
C13B H29 0.9800 . ?
C13B H30 0.9800 . ?
C14B O5B 1.25(2) . ?
C14B H31 0.9500 . ?
N3 C15B 1.30(2) . ?
N3 C15C 1.31(2) . ?
N3 C15A 1.31(2) . ?
N3 C17C 1.45(2) . ?
N3 C16B 1.48(2) . ?
N3 C16C 1.50(2) . ?
N3 C17B 1.50(2) . ?
N3 C16A 1.53(2) . ?
N3 C17A 1.53(2) . ?
C15A C17A 1.89(3) . ?
C15A H32 0.9800 . ?
C15A H33 0.9800 . ?
C15A H34 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A O6A 1.20(3) . ?
C17A H17A 0.9500 . ?
C15B C17B 1.88(3) . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B O6B 1.21(3) . ?
C17B H17B 0.9500 . ?
C15C C17C 1.93(3) . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C17C O6C 1.22(3) . ?
C17C H17C 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
O3 Co1 O4 89.68(12) 27_545 32_466 ?
O3 Co1 O1 164.86(11) 27_545 . ?
O4 Co1 O1 89.84(12) 32_466 . ?
O3 Co1 O2 88.23(12) 27_545 6_456 ?
O4 Co1 O2 162.68(11) 32_466 6_456 ?
O1 Co1 O2 87.74(12) . 6_456 ?
O3 Co1 N1 100.18(12) 27_545 . ?
O4 Co1 N1 100.84(12) 32_466 . ?
O1 Co1 N1 94.77(11) . . ?
O2 Co1 N1 96.45(12) 6_456 . ?
O3 Co1 Co1 81.29(8) 27_545 6_456 ?
O4 Co1 Co1 82.60(8) 32_466 6_456 ?
O1 Co1 Co1 83.65(8) . 6_456 ?
O2 Co1 Co1 80.09(8) 6_456 6_456 ?
N1 Co1 Co1 176.23(9) . 6_456 ?
C1 O1 Co1 120.5(3) . . ?
C1 O2 Co1 123.5(3) . 6_456 ?
C8 O3 Co1 122.0(3) . 27 ?
C8 O4 Co1 121.0(3) . 23_667 ?
C10 N1 C11 107.7(4) . 4_556 ?
C10 N1 C9 108.0(4) . . ?
C11 N1 C9 108.5(4) 4_556 . ?
C10 N1 Co1 111.5(2) . . ?
C11 N1 Co1 110.8(2) 4_556 . ?
C9 N1 Co1 110.2(2) . . ?
O1 C1 O2 125.9(4) . . ?
O1 C1 C2 118.1(3) . . ?
O2 C1 C2 116.0(3) . . ?
C7 C2 C3 118.0(4) . . ?
C7 C2 C1 117.2(3) . . ?
C3 C2 C1 124.8(4) . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 Cl1 117.3(3) . . ?
C2 C3 Cl1 122.1(3) . . ?
C3 C4 C5 121.8(4) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 116.9(4) . . ?
C4 C5 C8 117.4(4) . . ?
C6 C5 C8 125.6(4) . . ?
C7 C6 C5 121.4(4) . . ?
C7 C6 Cl2 117.1(3) . . ?
C5 C6 Cl2 121.4(3) . . ?
C6 C7 C2 121.2(4) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
O4 C8 O3 127.4(4) . . ?
O4 C8 C5 117.9(3) . . ?
O3 C8 C5 114.6(3) . . ?
N1 C9 C11 110.5(3) . . ?
N1 C9 H9 109.5 . . ?
C11 C9 H9 109.5 . . ?
N1 C9 H9A 109.5 . . ?
C11 C9 H9A 109.5 . . ?
H9 C9 H9A 108.1 . . ?
N1 C10 C10 110.73(19) . 4_556 ?
N1 C10 H10 109.5 . . ?
C10 C10 H10 109.5 4_556 . ?
N1 C10 H10A 109.5 . . ?
C10 C10 H10A 109.5 4_556 . ?
H10 C10 H10A 108.1 . . ?
N1 C11 C9 111.2(3) 4_556 . ?
N1 C11 H11 109.4 4_556 . ?
C9 C11 H11 109.4 . . ?
N1 C11 H11A 109.4 4_556 . ?
C9 C11 H11A 109.4 . . ?
H11 C11 H11A 108.0 . . ?
C14A N2 C12A 124.8(11) . . ?
C14B N2 C12B 127(2) . . ?
C14A N2 C13A 118.1(10) . . ?
C12A N2 C13A 116.1(11) . . ?
C14B N2 C13B 119(2) . . ?
C12B N2 C13B 114(2) . . ?
N2 C12A H18 109.5 . . ?
N2 C12A H19 109.5 . . ?
H18 C12A H19 109.5 . . ?
N2 C12A H20 109.5 . . ?
H18 C12A H20 109.5 . . ?
H19 C12A H20 109.5 . . ?
N2 C13A H21 109.5 . . ?
N2 C13A H22 109.5 . . ?
H21 C13A H22 109.5 . . ?
N2 C13A H23 109.5 . . ?
H21 C13A H23 109.5 . . ?
H22 C13A H23 109.5 . . ?
O5A C14A N2 122.6(10) . . ?
O5A C14A H24 118.7 . . ?
N2 C14A H24 118.7 . . ?
N2 C12B H25 109.5 . . ?
N2 C12B H26 109.5 . . ?
H25 C12B H26 109.5 . . ?
N2 C12B H27 109.5 . . ?
H25 C12B H27 109.5 . . ?
H26 C12B H27 109.5 . . ?
N2 C13B H28 109.5 . . ?
N2 C13B H29 109.5 . . ?
H28 C13B H29 109.5 . . ?
N2 C13B H30 109.5 . . ?
H28 C13B H30 109.5 . . ?
H29 C13B H30 109.5 . . ?
O5B C14B N2 136(3) . . ?
O5B C14B H31 111.8 . . ?
N2 C14B H31 111.8 . . ?
C15C N3 C17C 88.5(14) . . ?
C15B N3 C16B 169(2) . . ?
C15C N3 C16C 146.4(18) . . ?
C17C N3 C16C 111.1(16) . . ?
C15B N3 C17B 84.1(16) . . ?
C16B N3 C17B 106.7(17) . . ?
C15A N3 C16A 145(2) . . ?
C15A N3 C17A 83.3(13) . . ?
C16A N3 C17A 97.2(17) . . ?
N3 C15A C17A 53.4(10) . . ?
N3 C15A H32 109.5 . . ?
C17A C15A H32 57.6 . . ?
N3 C15A H33 109.5 . . ?
C17A C15A H33 136.2 . . ?
H32 C15A H33 109.5 . . ?
N3 C15A H34 109.5 . . ?
C17A C15A H34 114.2 . . ?
H32 C15A H34 109.5 . . ?
H33 C15A H34 109.5 . . ?
N3 C16A H16A 109.5 . . ?
N3 C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
N3 C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
O6A C17A N3 130(2) . . ?
O6A C17A C15A 163(3) . . ?
N3 C17A C15A 43.4(10) . . ?
O6A C17A H17A 114.8 . . ?
N3 C17A H17A 114.8 . . ?
C15A C17A H17A 74.0 . . ?
N3 C15B C17B 52.5(12) . . ?
N3 C15B H15D 109.5 . . ?
C17B C15B H15D 59.2 . . ?
N3 C15B H15E 109.5 . . ?
C17B C15B H15E 138.7 . . ?
H15D C15B H15E 109.5 . . ?
N3 C15B H15F 109.5 . . ?
C17B C15B H15F 111.6 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N3 C16B H16D 109.5 . . ?
N3 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
N3 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
O6B C17B N3 130(3) . . ?
O6B C17B C15B 173(3) . . ?
N3 C17B C15B 43.3(11) . . ?
O6B C17B H17B 114.8 . . ?
N3 C17B H17B 114.8 . . ?
C15B C17B H17B 71.6 . . ?
N3 C15C C17C 48.9(11) . . ?
N3 C15C H15G 109.5 . . ?
C17C C15C H15G 158.3 . . ?
N3 C15C H15H 109.5 . . ?
C17C C15C H15H 82.2 . . ?
H15G C15C H15H 109.5 . . ?
N3 C15C H15I 109.5 . . ?
C17C C15C H15I 82.2 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
N3 C16C H16G 109.5 . . ?
N3 C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
N3 C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
O6C C17C N3 126(3) . . ?
O6C C17C C15C 166(3) . . ?
N3 C17C C15C 42.6(10) . . ?
O6C C17C H17C 116.9 . . ?
N3 C17C H17C 116.9 . . ?
C15C C17C H17C 75.1 . . ?

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
Co1 O1 C1 O2 8.5(6) . . . . ?
Co1 O1 C1 C2 -173.8(3) . . . . ?
Co1 O2 C1 O1 16.5(6) 6_456 . . . ?
Co1 O2 C1 C2 -161.2(3) 6_456 . . . ?
O1 C1 C2 C7 -140.8(4) . . . . ?
O2 C1 C2 C7 37.1(6) . . . . ?
O1 C1 C2 C3 37.1(6) . . . . ?
O2 C1 C2 C3 -144.9(4) . . . . ?
C7 C2 C3 C4 -0.6(7) . . . . ?
C1 C2 C3 C4 -178.6(4) . . . . ?
C7 C2 C3 Cl1 -177.0(4) . . . . ?
C1 C2 C3 Cl1 5.1(7) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
Cl1 C3 C4 C5 177.5(4) . . . . ?
C3 C4 C5 C6 0.2(7) . . . . ?
C3 C4 C5 C8 -178.2(4) . . . . ?
C4 C5 C6 C7 -1.8(7) . . . . ?
C8 C5 C6 C7 176.5(4) . . . . ?
C4 C5 C6 Cl2 177.8(4) . . . . ?
C8 C5 C6 Cl2 -3.9(7) . . . . ?
C5 C6 C7 C2 2.2(7) . . . . ?
Cl2 C6 C7 C2 -177.5(4) . . . . ?
C3 C2 C7 C6 -0.9(7) . . . . ?
C1 C2 C7 C6 177.2(4) . . . . ?
Co1 O4 C8 O3 -9.2(6) 23_667 . . . ?
Co1 O4 C8 C5 173.6(3) 23_667 . . . ?
Co1 O3 C8 O4 -14.3(6) 27 . . . ?
Co1 O3 C8 C5 163.0(3) 27 . . . ?
C4 C5 C8 O4 144.5(4) . . . . ?
C6 C5 C8 O4 -33.7(7) . . . . ?
C4 C5 C8 O3 -33.1(6) . . . . ?
C6 C5 C8 O3 148.7(4) . . . . ?
C10 N1 C9 C11 -59.2(5) . . . . ?
C11 N1 C9 C11 57.3(4) 4_556 . . . ?
Co1 N1 C9 C11 178.7(3) . . . . ?
C11 N1 C10 C10 -59.5(6) 4_556 . . 4_556 ?
C9 N1 C10 C10 57.5(7) . . . 4_556 ?
Co1 N1 C10 C10 178.7(5) . . . 4_556 ?
N1 C9 C11 N1 1.2(6) . . . 4_556 ?
C12A N2 C14A O5A 177.3(13) . . . . ?
C13A N2 C14A O5A 8.8(15) . . . . ?
C12B N2 C14B O5B 138(7) . . . . ?
C13B N2 C14B O5B -30(8) . . . . ?
C16A N3 C15A C17A -93(3) . . . . ?
C15A N3 C17A O6A -159(4) . . . . ?
C16A N3 C17A O6A -14(4) . . . . ?
C16A N3 C17A C15A 145(2) . . . . ?
N3 C15A C17A O6A 76(9) . . . . ?
C16B N3 C15B C17B 163(13) . . . . ?
C15B N3 C17B O6B 174(6) . . . . ?
C16B N3 C17B O6B -2(6) . . . . ?
C16B N3 C17B C15B -177(3) . . . . ?
C16C N3 C15C C17C 128(4) . . . . ?
C15C N3 C17C O6C 168(4) . . . . ?
C16C N3 C17C O6C 16(5) . . . . ?
C16C N3 C17C C15C -152(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C9 H9 Cl1 0.99 2.96 3.946(6) 172.6 . yes
C9 H9A Cl2 0.99 2.97 3.944(5) 167.7 32_466 yes
C11 H11 O2 0.99 2.57 3.112(5) 114.7 16_544 yes
C11 H11A O1 0.99 2.62 3.185(5) 116.3 4_556 yes

_refine_diff_density_max         1.509
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.108



_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a c d'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_chemical_absolute_configuration ?
