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

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

data_AC12_100K_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2047187'
loop_
_audit_author_name
_audit_author_address
'Daniel Vega'
;CNEA
Argentina
;
_audit_update_record             
;
2020-11-28 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H35 Cl2 Cu N4 O11'
_chemical_formula_weight         738.04

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

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

_cell_length_a                   24.4486(3)
_cell_length_b                   24.4486(3)
_cell_length_c                   29.1012(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15064.3(6)
_cell_formula_units_Z            18
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7233
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.53

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             6876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    0.874
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest Eco Photon detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50978
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.099
_diffrn_reflns_theta_max         26.423
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6886
_reflns_number_gt                5335
_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       'APEX3 v2018.7-2'
_computing_cell_refinement       'APEX3 v2018.7-2'
_computing_data_reduction        'APEX3 v2018.7-2'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1586P)²+154.4517P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6886
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0859
_refine_ls_wR_factor_ref         0.2739
_refine_ls_wR_factor_gt          0.2450
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_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
Cu1 Cu 0.17075(3) 0.83069(3) 0.07629(2) 0.0397(3) Uani 1 1 d . . . . .
Cl2 Cl 0.19120(6) 0.75233(6) 0.02338(5) 0.0429(3) Uani 1 1 d . . . . .
Cl3 Cl 0.15214(6) 0.91976(7) 0.13562(5) 0.0449(3) Uani 1 1 d . . . . .
N1A N 0.2587(2) 0.9042(2) 0.06224(15) 0.0376(9) Uani 1 1 d . . . . .
C2A C 0.2922(2) 0.9468(2) 0.09471(19) 0.0385(11) Uani 1 1 d . . . . .
H2A H 0.273596 0.943066 0.124026 0.046 Uiso 1 1 calc R U . . .
O1W O 0.333333 0.666667 0.2132(4) 0.120(4) Uani 1 3 d S T P . .
C3A C 0.3528(2) 0.9958(2) 0.0871(2) 0.0412(12) Uani 1 1 d . . . . .
H3A H 0.374962 1.025598 0.110800 0.049 Uiso 1 1 calc R U . . .
O2W O 0.000000 1.000000 0.000000 0.231(16) Uani 1 6 d S T P . .
C4A C 0.3814(3) 1.0015(2) 0.04447(19) 0.0416(12) Uani 1 1 d . . . . .
O3W O 0.333333 0.666667 0.166667 0.201(13) Uiso 1 6 d S . P . .
C5A C 0.3466(3) 0.9578(3) 0.0112(2) 0.0458(13) Uani 1 1 d . . . . .
H5A H 0.364319 0.960058 -0.018271 0.055 Uiso 1 1 calc R U . . .
C6A C 0.2857(2) 0.9103(2) 0.02100(18) 0.0398(11) Uani 1 1 d . . . . .
H6A H 0.261980 0.880978 -0.002489 0.048 Uiso 1 1 calc R U . . .
C7A C 0.4486(3) 1.0543(3) 0.0353(2) 0.0467(13) Uani 1 1 d . . . . .
H7A H 0.447269 1.093841 0.028851 0.056 Uiso 1 1 calc R U . . .
O8A O 0.48190(19) 1.0631(2) 0.07545(16) 0.0609(13) Uani 1 1 d . . . . .
O9A O 0.4762(2) 1.0420(2) -0.00278(18) 0.0639(12) Uani 1 1 d . . . . .
H9A H 0.492394 1.073638 -0.020193 0.096 Uiso 1 1 calc R U . . .
C11A C 0.5411(4) 1.1196(4) 0.0753(3) 0.091(3) Uani 1 1 d . . . . .
H8A1 H 0.566580 1.118718 0.049566 0.137 Uiso 1 1 calc R U . . .
H8A2 H 0.563118 1.123256 0.104248 0.137 Uiso 1 1 calc R U . . .
H8A3 H 0.534646 1.155816 0.071854 0.137 Uiso 1 1 calc R U . . .
N1B N 0.20481(18) 0.81045(19) 0.13297(15) 0.0338(9) Uani 1 1 d . . . . .
C2B C 0.1768(2) 0.8027(2) 0.17401(18) 0.0356(10) Uani 1 1 d . . . . .
H2B H 0.140517 0.807337 0.175899 0.043 Uiso 1 1 calc R U . . .
C3B C 0.1979(2) 0.7882(2) 0.21343(17) 0.0337(10) Uani 1 1 d . . . . .
H3B H 0.176350 0.782563 0.241753 0.040 Uiso 1 1 calc R U . . .
C4B C 0.2515(2) 0.7821(2) 0.21105(16) 0.0296(9) Uani 1 1 d . . . . .
C5B C 0.2811(2) 0.7909(2) 0.16888(18) 0.0341(10) Uani 1 1 d . . . . .
H5B H 0.318108 0.787639 0.166297 0.041 Uiso 1 1 calc R U . . .
C6B C 0.2566(2) 0.8043(2) 0.13076(18) 0.0345(10) Uani 1 1 d . . . . .
H6B H 0.276784 0.809467 0.101919 0.041 Uiso 1 1 calc R U . . .
C7B C 0.2756(2) 0.7665(2) 0.25379(18) 0.0365(11) Uani 1 1 d . . . . .
O8B O 0.2296(2) 0.70636(18) 0.26692(15) 0.0521(10) Uani 1 1 d . . . . .
O9B O 0.2884(4) 0.8105(4) 0.2860(3) 0.113(2) Uani 1 1 d . . . . .
H9B H 0.327636 0.831648 0.290233 0.169 Uiso 1 1 calc R U . . .
O10B O 0.3351(3) 0.7763(4) 0.2475(2) 0.0968(19) Uani 1 1 d . . . . .
H10 H 0.359422 0.814095 0.240068 0.145 Uiso 1 1 calc R U . . .
C11B C 0.2441(4) 0.6860(3) 0.3085(2) 0.0654(19) Uani 1 1 d . . . . .
H8B1 H 0.282812 0.683852 0.304434 0.098 Uiso 1 1 calc R U . . .
H8B2 H 0.209204 0.644114 0.316676 0.098 Uiso 1 1 calc R U . . .
H8B3 H 0.250441 0.715995 0.333084 0.098 Uiso 1 1 calc R U . . .
N1C N 0.08221(19) 0.76097(19) 0.09276(15) 0.0361(9) Uani 1 1 d . . . . .
C2C C 0.0351(2) 0.7726(2) 0.09782(18) 0.0364(11) Uani 1 1 d . . . . .
H2C H 0.043671 0.814856 0.094317 0.044 Uiso 1 1 calc R U . . .
C3C C -0.0257(2) 0.7264(2) 0.10791(19) 0.0403(11) Uani 1 1 d . . . . .
H3C H -0.057990 0.736896 0.111411 0.048 Uiso 1 1 calc R U . . .
C4C C -0.0394(2) 0.6644(2) 0.11296(18) 0.0390(11) Uani 1 1 d . . . . .
O4 O 0.333333 0.666667 0.4131(11) 0.299(19) Uiso 1 3 d S . P . .
C5C C 0.0104(3) 0.6525(2) 0.10789(18) 0.0402(11) Uani 1 1 d . . . . .
H5C H 0.003084 0.610709 0.110990 0.048 Uiso 1 1 calc R U . . .
C6C C 0.0694(2) 0.7008(2) 0.09852(18) 0.0374(11) Uani 1 1 d . . . . .
H6C H 0.102978 0.692010 0.095912 0.045 Uiso 1 1 calc R U . . .
C7C C -0.1058(3) 0.6124(3) 0.1236(2) 0.0566(16) Uani 1 1 d . . . . .
N1D N 0.13549(19) 0.85514(18) 0.02213(14) 0.0338(9) Uani 1 1 d . . . . .
C2D C 0.1031(2) 0.8139(2) -0.01120(19) 0.0380(11) Uani 1 1 d . . . . .
H2D H 0.096084 0.772086 -0.008796 0.046 Uiso 1 1 calc R U . . .
C3D C 0.0797(2) 0.8293(2) -0.04868(18) 0.0386(11) Uani 1 1 d . . . . .
H3D H 0.056952 0.798584 -0.071637 0.046 Uiso 1 1 calc R U . . .
C4D C 0.0893(2) 0.8892(2) -0.05289(17) 0.0352(10) Uani 1 1 d . . . . .
C5D C 0.1225(2) 0.9325(2) -0.01838(18) 0.0374(11) Uani 1 1 d . . . . .
H5D H 0.129831 0.974422 -0.020130 0.045 Uiso 1 1 calc R U . . .
C6D C 0.1448(2) 0.9137(2) 0.01861(18) 0.0381(11) Uani 1 1 d . . . . .
H6D H 0.167475 0.943355 0.042215 0.046 Uiso 1 1 calc R U . . .
C7D C 0.0633(2) 0.9061(3) -0.09432(19) 0.0399(11) Uani 1 1 d . . . . .
O8D O 0.10741(18) 0.96577(19) -0.10733(15) 0.0511(10) Uani 1 1 d . . . . .
O9D O 0.0509(4) 0.8626(4) -0.1295(3) 0.106(2) Uani 1 1 d . . . . .
H9D4 H 0.016776 0.829224 -0.124011 0.159 Uiso 1 1 calc R U . . .
O10D O 0.0049(3) 0.9005(4) -0.0842(3) 0.106(2) Uani 1 1 d . . . . .
H8D5 H -0.017098 0.867229 -0.069103 0.159 Uiso 1 1 calc R U . . .
C11D C 0.0907(3) 0.9879(3) -0.1473(3) 0.0605(17) Uani 1 1 d . . . . .
H8D1 H 0.082165 0.958472 -0.172736 0.091 Uiso 1 1 calc R U . . .
H8D2 H 0.125654 1.029744 -0.155658 0.091 Uiso 1 1 calc R U . . .
H8D3 H 0.052887 0.990834 -0.140937 0.091 Uiso 1 1 calc R U . . .
O9C O -0.1156(5) 0.5557(5) 0.1084(4) 0.089(3) Uiso 0.572(10) 1 d . . P A 1
H9C1 H -0.129824 0.549598 0.081472 0.133 Uiso 0.572(10) 1 calc R U P A 1
O10C O -0.1306(7) 0.6287(8) 0.1627(6) 0.096(5) Uiso 0.428(10) 1 d . . P A 2
H10C H -0.146213 0.650829 0.154052 0.144 Uiso 0.428(10) 1 calc R U P A 2
C1C1 C -0.2099(8) 0.5815(8) 0.1036(6) 0.086(5) Uiso 0.572(10) 1 d . . P A 1
H1CA H -0.235562 0.587207 0.080276 0.129 Uiso 0.572(10) 1 calc R U P A 1
H1CB H -0.224449 0.584925 0.134270 0.129 Uiso 0.572(10) 1 calc R U P A 1
H1CC H -0.214093 0.539725 0.099976 0.129 Uiso 0.572(10) 1 calc R U P A 1
O8C1 O -0.1464(4) 0.6282(4) 0.0982(3) 0.054(2) Uiso 0.572(10) 1 d . . P A 1
C1C2 C -0.1970(11) 0.5385(11) 0.0881(9) 0.094(7) Uiso 0.428(10) 1 d . . P A 2
H1CD H -0.228518 0.536462 0.066258 0.141 Uiso 0.428(10) 1 calc R U P A 2
H1CE H -0.214432 0.531248 0.119296 0.141 Uiso 0.428(10) 1 calc R U P A 2
H1CF H -0.186218 0.506047 0.080409 0.141 Uiso 0.428(10) 1 calc R U P A 2
O8C2 O -0.1396(7) 0.6016(7) 0.0856(5) 0.079(4) Uiso 0.428(10) 1 d . . P A 2


_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
Cu1 N1B 2.018(4) . ?
Cu1 N1D 2.025(4) . ?
Cu1 N1C 2.033(4) . ?
Cu1 N1A 2.038(4) . ?
Cu1 Cl2 2.6922(15) . ?
N1A C2A 1.340(7) . ?
N1A C6A 1.341(7) . ?
C2A C3A 1.380(7) . ?
C2A H2A 0.9500 . ?
O1W O3W 1.354(12) . ?
C3A C4A 1.397(8) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.376(8) . ?
C4A C7A 1.522(8) . ?
C5A C6A 1.385(7) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A O8A 1.379(7) . ?
C7A O9A 1.407(8) . ?
C7A H7A 1.0000 . ?
O8A C11A 1.415(8) . ?
O9A H9A 0.8400 . ?
C11A H8A1 0.9800 . ?
C11A H8A2 0.9800 . ?
C11A H8A3 0.9800 . ?
N1B C2B 1.343(7) . ?
N1B C6B 1.348(6) . ?
C2B C3B 1.374(7) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.392(6) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.386(7) . ?
C4B C7B 1.505(7) . ?
C5B C6B 1.377(7) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B O9B 1.341(9) . ?
C7B O10B 1.365(8) . ?
C7B O8B 1.385(6) . ?
O8B C11B 1.419(8) . ?
O9B H9B 0.8400 . ?
O10B H10 0.8400 . ?
C11B H8B1 0.9800 . ?
C11B H8B2 0.9800 . ?
C11B H8B3 0.9800 . ?
N1C C2C 1.327(6) . ?
N1C C6C 1.352(6) . ?
C2C C3C 1.375(7) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.388(7) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.393(8) . ?
C4C C7C 1.511(8) . ?
C5C C6C 1.360(7) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C O8C2 1.325(15) . ?
C7C O9C 1.356(13) . ?
C7C O10C 1.436(18) . ?
C7C O8C1 1.437(10) . ?
N1D C6D 1.336(6) . ?
N1D C2D 1.336(6) . ?
C2D C3D 1.369(8) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.367(7) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.389(7) . ?
C4D C7D 1.514(7) . ?
C5D C6D 1.385(7) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C7D O8D 1.364(6) . ?
C7D O9D 1.396(9) . ?
C7D O10D 1.397(9) . ?
O8D C11D 1.426(7) . ?
O9D H9D4 0.8400 . ?
O10D H8D5 0.8400 . ?
C11D H8D1 0.9800 . ?
C11D H8D2 0.9800 . ?
C11D H8D3 0.9800 . ?
O9C H9C1 0.8400 . ?
O10C H10C 0.8400 . ?
C1C1 O8C1 1.403(18) . ?
C1C1 H1CA 0.9800 . ?
C1C1 H1CB 0.9800 . ?
C1C1 H1CC 0.9800 . ?
C1C2 O8C2 1.48(3) . ?
C1C2 H1CD 0.9800 . ?
C1C2 H1CE 0.9800 . ?
C1C2 H1CF 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
N1B Cu1 N1D 176.00(16) . . ?
N1B Cu1 N1C 89.92(16) . . ?
N1D Cu1 N1C 89.94(16) . . ?
N1B Cu1 N1A 89.84(16) . . ?
N1D Cu1 N1A 90.06(16) . . ?
N1C Cu1 N1A 176.56(18) . . ?
N1B Cu1 Cl2 92.69(12) . . ?
N1D Cu1 Cl2 91.32(12) . . ?
N1C Cu1 Cl2 92.12(13) . . ?
N1A Cu1 Cl2 91.32(13) . . ?
C2A N1A C6A 117.9(4) . . ?
C2A N1A Cu1 120.6(4) . . ?
C6A N1A Cu1 121.4(3) . . ?
N1A C2A C3A 122.5(5) . . ?
N1A C2A H2A 118.8 . . ?
C3A C2A H2A 118.8 . . ?
C2A C3A C4A 119.6(5) . . ?
C2A C3A H3A 120.2 . . ?
C4A C3A H3A 120.2 . . ?
C5A C4A C3A 117.6(5) . . ?
C5A C4A C7A 121.4(5) . . ?
C3A C4A C7A 120.9(5) . . ?
O1W O3W O1W 180.0 13_565 . ?
C4A C5A C6A 119.6(5) . . ?
C4A C5A H5A 120.2 . . ?
C6A C5A H5A 120.2 . . ?
N1A C6A C5A 122.8(5) . . ?
N1A C6A H6A 118.6 . . ?
C5A C6A H6A 118.6 . . ?
O8A C7A O9A 113.0(5) . . ?
O8A C7A C4A 106.6(4) . . ?
O9A C7A C4A 112.7(5) . . ?
O8A C7A H7A 108.1 . . ?
O9A C7A H7A 108.1 . . ?
C4A C7A H7A 108.1 . . ?
C7A O8A C11A 112.7(5) . . ?
C7A O9A H9A 109.5 . . ?
O8A C11A H8A1 109.5 . . ?
O8A C11A H8A2 109.5 . . ?
H8A1 C11A H8A2 109.5 . . ?
O8A C11A H8A3 109.5 . . ?
H8A1 C11A H8A3 109.5 . . ?
H8A2 C11A H8A3 109.5 . . ?
C2B N1B C6B 117.9(4) . . ?
C2B N1B Cu1 121.2(3) . . ?
C6B N1B Cu1 120.9(3) . . ?
N1B C2B C3B 123.2(4) . . ?
N1B C2B H2B 118.4 . . ?
C3B C2B H2B 118.4 . . ?
C2B C3B C4B 118.7(4) . . ?
C2B C3B H3B 120.7 . . ?
C4B C3B H3B 120.7 . . ?
C5B C4B C3B 118.4(4) . . ?
C5B C4B C7B 122.0(4) . . ?
C3B C4B C7B 119.7(4) . . ?
C6B C5B C4B 119.6(4) . . ?
C6B C5B H5B 120.2 . . ?
C4B C5B H5B 120.2 . . ?
N1B C6B C5B 122.2(5) . . ?
N1B C6B H6B 118.9 . . ?
C5B C6B H6B 118.9 . . ?
O9B C7B O10B 98.7(5) . . ?
O9B C7B O8B 113.5(6) . . ?
O10B C7B O8B 116.8(5) . . ?
O9B C7B C4B 109.8(5) . . ?
O10B C7B C4B 111.3(5) . . ?
O8B C7B C4B 106.6(4) . . ?
C7B O8B C11B 113.3(4) . . ?
C7B O9B H9B 109.5 . . ?
C7B O10B H10 109.5 . . ?
O8B C11B H8B1 109.5 . . ?
O8B C11B H8B2 109.5 . . ?
H8B1 C11B H8B2 109.5 . . ?
O8B C11B H8B3 109.5 . . ?
H8B1 C11B H8B3 109.5 . . ?
H8B2 C11B H8B3 109.5 . . ?
C2C N1C C6C 117.8(4) . . ?
C2C N1C Cu1 121.4(3) . . ?
C6C N1C Cu1 120.8(3) . . ?
N1C C2C C3C 123.0(4) . . ?
N1C C2C H2C 118.5 . . ?
C3C C2C H2C 118.5 . . ?
C2C C3C C4C 119.5(5) . . ?
C2C C3C H3C 120.2 . . ?
C4C C3C H3C 120.2 . . ?
C3C C4C C5C 117.2(5) . . ?
C3C C4C C7C 120.8(5) . . ?
C5C C4C C7C 122.0(5) . . ?
C6C C5C C4C 119.9(5) . . ?
C6C C5C H5C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
N1C C6C C5C 122.5(5) . . ?
N1C C6C H6C 118.7 . . ?
C5C C6C H6C 118.7 . . ?
O8C2 C7C O10C 114.0(11) . . ?
O9C C7C O8C1 108.3(7) . . ?
O8C2 C7C C4C 107.3(8) . . ?
O9C C7C C4C 111.1(7) . . ?
O10C C7C C4C 110.7(8) . . ?
O8C1 C7C C4C 105.3(5) . . ?
C6D N1D C2D 118.2(4) . . ?
C6D N1D Cu1 120.4(3) . . ?
C2D N1D Cu1 121.4(3) . . ?
N1D C2D C3D 122.8(5) . . ?
N1D C2D H2D 118.6 . . ?
C3D C2D H2D 118.6 . . ?
C4D C3D C2D 119.6(5) . . ?
C4D C3D H3D 120.2 . . ?
C2D C3D H3D 120.2 . . ?
C3D C4D C5D 118.3(5) . . ?
C3D C4D C7D 119.5(4) . . ?
C5D C4D C7D 122.2(5) . . ?
C6D C5D C4D 119.1(5) . . ?
C6D C5D H5D 120.5 . . ?
C4D C5D H5D 120.5 . . ?
N1D C6D C5D 122.0(4) . . ?
N1D C6D H6D 119.0 . . ?
C5D C6D H6D 119.0 . . ?
O8D C7D O9D 111.5(5) . . ?
O8D C7D O10D 112.7(5) . . ?
O9D C7D O10D 104.9(6) . . ?
O8D C7D C4D 107.3(4) . . ?
O9D C7D C4D 109.7(5) . . ?
O10D C7D C4D 110.7(5) . . ?
C7D O8D C11D 114.2(4) . . ?
C7D O9D H9D4 109.5 . . ?
C7D O10D H8D5 109.5 . . ?
O8D C11D H8D1 109.5 . . ?
O8D C11D H8D2 109.5 . . ?
H8D1 C11D H8D2 109.5 . . ?
O8D C11D H8D3 109.5 . . ?
H8D1 C11D H8D3 109.5 . . ?
H8D2 C11D H8D3 109.5 . . ?
C7C O9C H9C1 109.5 . . ?
C7C O10C H10C 109.5 . . ?
O8C1 C1C1 H1CA 109.5 . . ?
O8C1 C1C1 H1CB 109.5 . . ?
H1CA C1C1 H1CB 109.5 . . ?
O8C1 C1C1 H1CC 109.5 . . ?
H1CA C1C1 H1CC 109.5 . . ?
H1CB C1C1 H1CC 109.5 . . ?
C1C1 O8C1 C7C 110.8(9) . . ?
O8C2 C1C2 H1CD 109.5 . . ?
O8C2 C1C2 H1CE 109.5 . . ?
H1CD C1C2 H1CE 109.5 . . ?
O8C2 C1C2 H1CF 109.5 . . ?
H1CD C1C2 H1CF 109.5 . . ?
H1CE C1C2 H1CF 109.5 . . ?
C7C O8C2 C1C2 109.9(14) . . ?

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
C6A N1A C2A C3A -0.3(7) . . . . ?
Cu1 N1A C2A C3A 177.5(4) . . . . ?
N1A C2A C3A C4A -1.0(8) . . . . ?
C2A C3A C4A C5A 1.2(7) . . . . ?
C2A C3A C4A C7A -178.8(5) . . . . ?
C3A C4A C5A C6A -0.2(8) . . . . ?
C7A C4A C5A C6A 179.9(5) . . . . ?
C2A N1A C6A C5A 1.4(8) . . . . ?
Cu1 N1A C6A C5A -176.4(4) . . . . ?
C4A C5A C6A N1A -1.2(8) . . . . ?
C5A C4A C7A O8A -143.2(5) . . . . ?
C3A C4A C7A O8A 36.8(7) . . . . ?
C5A C4A C7A O9A -18.6(7) . . . . ?
C3A C4A C7A O9A 161.4(5) . . . . ?
O9A C7A O8A C11A 68.5(8) . . . . ?
C4A C7A O8A C11A -167.1(7) . . . . ?
C6B N1B C2B C3B -0.6(7) . . . . ?
Cu1 N1B C2B C3B 179.3(4) . . . . ?
N1B C2B C3B C4B 0.8(7) . . . . ?
C2B C3B C4B C5B 0.0(7) . . . . ?
C2B C3B C4B C7B 179.9(4) . . . . ?
C3B C4B C5B C6B -0.9(7) . . . . ?
C7B C4B C5B C6B 179.2(4) . . . . ?
C2B N1B C6B C5B -0.4(7) . . . . ?
Cu1 N1B C6B C5B 179.6(4) . . . . ?
C4B C5B C6B N1B 1.2(7) . . . . ?
C5B C4B C7B O9B 121.9(6) . . . . ?
C3B C4B C7B O9B -58.0(7) . . . . ?
C5B C4B C7B O10B 13.6(7) . . . . ?
C3B C4B C7B O10B -166.3(5) . . . . ?
C5B C4B C7B O8B -114.8(5) . . . . ?
C3B C4B C7B O8B 65.3(5) . . . . ?
O9B C7B O8B C11B -55.9(7) . . . . ?
O10B C7B O8B C11B 58.0(7) . . . . ?
C4B C7B O8B C11B -176.9(5) . . . . ?
C6C N1C C2C C3C -1.0(8) . . . . ?
Cu1 N1C C2C C3C 178.5(4) . . . . ?
N1C C2C C3C C4C -0.3(8) . . . . ?
C2C C3C C4C C5C 0.7(8) . . . . ?
C2C C3C C4C C7C -179.4(5) . . . . ?
C3C C4C C5C C6C 0.2(8) . . . . ?
C7C C4C C5C C6C -179.7(5) . . . . ?
C2C N1C C6C C5C 1.9(8) . . . . ?
Cu1 N1C C6C C5C -177.6(4) . . . . ?
C4C C5C C6C N1C -1.5(8) . . . . ?
C3C C4C C7C O8C2 73.2(11) . . . . ?
C5C C4C C7C O8C2 -106.9(10) . . . . ?
C3C C4C C7C O9C 154.0(7) . . . . ?
C5C C4C C7C O9C -26.1(9) . . . . ?
C3C C4C C7C O10C -51.8(10) . . . . ?
C5C C4C C7C O10C 128.0(9) . . . . ?
C3C C4C C7C O8C1 37.0(8) . . . . ?
C5C C4C C7C O8C1 -143.2(6) . . . . ?
C6D N1D C2D C3D 0.4(7) . . . . ?
Cu1 N1D C2D C3D -178.7(4) . . . . ?
N1D C2D C3D C4D 0.0(8) . . . . ?
C2D C3D C4D C5D -0.4(7) . . . . ?
C2D C3D C4D C7D -179.9(5) . . . . ?
C3D C4D C5D C6D 0.4(7) . . . . ?
C7D C4D C5D C6D 179.9(5) . . . . ?
C2D N1D C6D C5D -0.5(8) . . . . ?
Cu1 N1D C6D C5D 178.7(4) . . . . ?
C4D C5D C6D N1D 0.1(8) . . . . ?
C3D C4D C7D O8D -140.8(5) . . . . ?
C5D C4D C7D O8D 39.7(7) . . . . ?
C3D C4D C7D O9D -19.5(7) . . . . ?
C5D C4D C7D O9D 161.0(5) . . . . ?
C3D C4D C7D O10D 95.8(6) . . . . ?
C5D C4D C7D O10D -83.7(7) . . . . ?
O9D C7D O8D C11D 57.7(7) . . . . ?
O10D C7D O8D C11D -59.9(7) . . . . ?
C4D C7D O8D C11D 177.9(5) . . . . ?
O9C C7C O8C1 C1C1 58.3(12) . . . . ?
C4C C7C O8C1 C1C1 177.2(9) . . . . ?
O10C C7C O8C2 C1C2 -76.6(17) . . . . ?
C4C C7C O8C2 C1C2 160.4(13) . . . . ?

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
C2A H2A Cl3 0.95 2.75 3.365(5) 123.1 . yes
C6A H6A Cl2 0.95 2.83 3.368(5) 116.8 . yes
C6A H6A O8C2^b 0.95 2.47 3.279(16) 143.7 12_665 yes
C7A H7A Cl2 1.00 2.92 3.868(6) 159.3 12_665 yes
O9A H9A O9B 0.84 1.70 2.532(9) 169.5 8_664 yes
C11A H8A2 Cl3 0.98 2.89 3.826(8) 160.9 14_455 yes
C2B H2B Cl3 0.95 2.87 3.396(5) 116.1 . yes
C6B H6B Cl2 0.95 2.94 3.450(5) 115.1 . yes
C6B H6B O8B 0.95 2.56 3.352(6) 140.6 14_455 yes
O9B H9B Cl2 0.84 2.06 2.887(8) 167.8 14_455 yes
O10B H10 Cl2 0.84 2.69 3.151(7) 115.8 14_455 yes
C11B H8B2 Cl2 0.98 2.76 3.700(7) 161.8 15 yes
C2C H2C Cl3 0.95 2.87 3.470(5) 121.9 . yes
C2C H2C O8D 0.95 2.63 3.300(6) 127.7 11_455 yes
C6C H6C Cl2 0.95 2.85 3.388(5) 117.3 . yes
C2D H2D Cl2 0.95 2.76 3.340(5) 119.8 . yes
C6D H6D Cl3 0.95 2.76 3.409(5) 125.8 . yes
O9D H9D4 Cl3 0.84 2.11 2.873(8) 151.6 11_455 yes
C11D H8D2 Cl3 0.98 2.88 3.785(7) 153.8 12_665 yes
O10C^b H10C^b O10C^b 0.84 2.38 3.14(3) 150.2 13_465 yes
C1C2^b H1CD^b Cl2 0.98 2.77 3.61(3) 144.5 11_455 yes
C1C2^b H1CE^b O9D 0.98 2.53 3.40(3) 146.6 5_565 yes

_refine_diff_density_max         1.799
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.147

####################################################################### 
# 
# 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_C5_0m
_database_code_depnum_ccdc_archive 'CCDC 2047189'
loop_
_audit_author_name
_audit_author_address
'Daniel Vega'
;CNEA
Argentina
;
_audit_update_record             
;
2020-11-28 deposited with the CCDC.	2021-06-01 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            'C24 H20 Cl2 Co N4 O4'
_chemical_formula_weight         558.27

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'
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'
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'

_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                   7.7191(15)
_cell_length_b                   36.122(7)
_cell_length_c                   8.4932(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.41(3)
_cell_angle_gamma                90
_cell_volume                     2366.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1710
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      23.35

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             1140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.991
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest Eco Photon detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18330
_diffrn_reflns_av_unetI/netI     0.1129
_diffrn_reflns_av_R_equivalents  0.1501
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.466
_diffrn_reflns_theta_max         24.724
_diffrn_reflns_theta_full        24.724
_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             4016
_reflns_number_gt                2447
_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       'APEX3 v2018.7-2'
_computing_cell_refinement       'APEX3 v2018.7-2'
_computing_data_reduction        'APEX3 v2018.7-2'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+6.1654P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4016
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1303
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_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 0.12216(11) 0.62507(2) 0.48542(10) 0.0175(2) Uani 1 1 d . . . . .
Cl2 Cl 0.40357(18) 0.63651(4) 0.61202(18) 0.0204(4) Uani 1 1 d . . . . .
Cl3 Cl -0.16418(19) 0.61377(4) 0.37229(18) 0.0214(4) Uani 1 1 d . . . . .
C1A C 0.0999(8) 0.54200(16) 0.3863(7) 0.0194(14) Uani 1 1 d . . . . .
H1A H -0.015710 0.546171 0.407598 0.023 Uiso 1 1 calc R U . . .
C2A C 0.1440(8) 0.50748(17) 0.3310(8) 0.0242(16) Uani 1 1 d . . . . .
H2A H 0.060134 0.489209 0.315558 0.029 Uiso 1 1 calc R U . . .
C3A C 0.3140(8) 0.50059(18) 0.2990(8) 0.0239(15) Uani 1 1 d . . . . .
H3A H 0.347968 0.477840 0.259274 0.029 Uiso 1 1 calc R U . . .
C4A C 0.4333(8) 0.52875(16) 0.3281(7) 0.0216(15) Uani 1 1 d . . . . .
C5A C 0.3791(8) 0.56254(16) 0.3810(7) 0.0192(15) Uani 1 1 d . . . . .
H5A H 0.460688 0.581264 0.396660 0.023 Uiso 1 1 calc R U . . .
C6A C 0.6238(8) 0.52370(19) 0.3041(8) 0.0256(16) Uani 1 1 d . . . . .
H6A H 0.696387 0.544027 0.320091 0.031 Uiso 1 1 calc R U . . .
N1A N 0.2112(6) 0.56973(13) 0.4114(6) 0.0184(12) Uani 1 1 d . . . . .
O1A O 0.6878(6) 0.49486(13) 0.2655(6) 0.0411(13) Uani 1 1 d . . . . .
C1B C 0.1499(8) 0.58081(17) 0.8016(7) 0.0223(15) Uani 1 1 d . . . . .
H1B H 0.263727 0.578867 0.770711 0.027 Uiso 1 1 calc R U . . .
C2B C 0.1063(8) 0.56404(17) 0.9411(8) 0.0240(16) Uani 1 1 d . . . . .
H2B H 0.189402 0.551224 1.001969 0.029 Uiso 1 1 calc R U . . .
C3B C -0.0604(8) 0.56658(17) 0.9883(8) 0.0237(16) Uani 1 1 d . . . . .
H3B H -0.092554 0.555609 1.081743 0.028 Uiso 1 1 calc R U . . .
C4B C -0.1808(8) 0.58582(17) 0.8941(7) 0.0199(15) Uani 1 1 d . . . . .
C5B C -0.1272(8) 0.60165(16) 0.7560(7) 0.0199(15) Uani 1 1 d . . . . .
H5B H -0.208658 0.614284 0.692553 0.024 Uiso 1 1 calc R U . . .
C6B C -0.3658(8) 0.58950(18) 0.9337(8) 0.0234(15) Uani 1 1 d . . . . .
H6B H -0.435654 0.605317 0.872373 0.028 Uiso 1 1 calc R U . . .
N1B N 0.0363(6) 0.59970(13) 0.7089(6) 0.0185(12) Uani 1 1 d . . . . .
O1B O -0.4310(6) 0.57334(14) 1.0399(6) 0.0408(13) Uani 1 1 d . . . . .
C1C C 0.1554(8) 0.70880(17) 0.5875(8) 0.0268(16) Uani 1 1 d . . . . .
H1C H 0.269421 0.704266 0.561870 0.032 Uiso 1 1 calc R U . . .
C2C C 0.1195(8) 0.74227(17) 0.6553(8) 0.0278(17) Uani 1 1 d . . . . .
H2C H 0.206219 0.759783 0.674382 0.033 Uiso 1 1 calc R U . . .
C3C C -0.0501(9) 0.74915(18) 0.6946(8) 0.0307(17) Uani 1 1 d . . . . .
H3C H -0.078570 0.771081 0.744723 0.037 Uiso 1 1 calc R U . . .
C4C C -0.1767(8) 0.72290(17) 0.6581(8) 0.0222(15) Uani 1 1 d . . . . .
C5C C -0.1273(8) 0.69009(17) 0.5900(7) 0.0212(15) Uani 1 1 d . . . . .
H5C H -0.212545 0.672512 0.566556 0.025 Uiso 1 1 calc R U . . .
C6C C -0.3607(9) 0.72822(18) 0.6942(9) 0.0327(18) Uani 1 1 d . . . . .
H6C H -0.438139 0.709273 0.667673 0.039 Uiso 1 1 calc R U . . .
N1C N 0.0375(6) 0.68199(13) 0.5553(6) 0.0201(12) Uani 1 1 d . . . . .
O1C O -0.4167(6) 0.75545(13) 0.7555(7) 0.0456(15) Uani 1 1 d . . . . .
C1D C 0.1031(8) 0.65503(17) 0.1392(8) 0.0226(15) Uani 1 1 d . . . . .
H1D H -0.014109 0.650465 0.151664 0.027 Uiso 1 1 calc R U . . .
C2D C 0.1529(8) 0.66858(17) -0.0058(7) 0.0226(15) Uani 1 1 d . . . . .
H2D H 0.071154 0.672873 -0.087280 0.027 Uiso 1 1 calc R U . . .
C3D C 0.3273(8) 0.67548(17) -0.0254(7) 0.0245(16) Uani 1 1 d . . . . .
H3D H 0.365374 0.684215 -0.120991 0.029 Uiso 1 1 calc R U . . .
C4D C 0.4424(8) 0.66919(16) 0.0988(7) 0.0185(15) Uani 1 1 d . . . . .
C5D C 0.3818(8) 0.65579(16) 0.2393(8) 0.0205(15) Uani 1 1 d . . . . .
H5D H 0.461281 0.651800 0.322910 0.025 Uiso 1 1 calc R U . . .
C6D C 0.6327(9) 0.67499(17) 0.0896(8) 0.0272(17) Uani 1 1 d . . . . .
H6D H 0.700444 0.673369 0.182496 0.033 Uiso 1 1 calc R U . . .
N1D N 0.2124(6) 0.64822(13) 0.2608(6) 0.0201(12) Uani 1 1 d . . . . .
O1D O 0.7045(6) 0.68161(13) -0.0300(6) 0.0358(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1A 2.213(5) . ?
Co1 N1D 2.222(5) . ?
Co1 N1B 2.234(5) . ?
Co1 N1C 2.245(5) . ?
Co1 Cl3 2.4077(18) . ?
Co1 Cl2 2.4185(19) . ?
C1A N1A 1.331(7) . ?
C1A C2A 1.380(8) . ?
C2A C3A 1.374(8) . ?
C3A C4A 1.387(8) . ?
C4A C5A 1.372(8) . ?
C4A C6A 1.504(9) . ?
C5A N1A 1.357(7) . ?
C6A O1A 1.205(7) . ?
C1B N1B 1.341(8) . ?
C1B C2B 1.385(9) . ?
C2B C3B 1.367(9) . ?
C3B C4B 1.387(9) . ?
C4B C5B 1.384(8) . ?
C4B C6B 1.487(8) . ?
C5B N1B 1.341(7) . ?
C6B O1B 1.202(7) . ?
C1C N1C 1.349(8) . ?
C1C C2C 1.373(9) . ?
C2C C3C 1.387(9) . ?
C3C C4C 1.387(9) . ?
C4C C5C 1.380(8) . ?
C4C C6C 1.478(9) . ?
C5C N1C 1.350(7) . ?
C6C O1C 1.202(8) . ?
C1D N1D 1.329(8) . ?
C1D C2D 1.394(9) . ?
C2D C3D 1.386(9) . ?
C3D C4D 1.369(9) . ?
C4D C5D 1.387(8) . ?
C4D C6D 1.489(9) . ?
C5D N1D 1.355(7) . ?
C6D O1D 1.201(8) . ?

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
N1A Co1 N1D 89.07(18) . . ?
N1A Co1 N1B 88.72(18) . . ?
N1D Co1 N1B 177.8(2) . . ?
N1A Co1 N1C 178.23(19) . . ?
N1D Co1 N1C 89.28(18) . . ?
N1B Co1 N1C 92.92(18) . . ?
N1A Co1 Cl3 91.40(13) . . ?
N1D Co1 Cl3 92.12(14) . . ?
N1B Co1 Cl3 88.24(14) . . ?
N1C Co1 Cl3 89.32(14) . . ?
N1A Co1 Cl2 89.81(13) . . ?
N1D Co1 Cl2 90.53(14) . . ?
N1B Co1 Cl2 89.16(14) . . ?
N1C Co1 Cl2 89.54(14) . . ?
Cl3 Co1 Cl2 177.11(7) . . ?
N1A C1A C2A 124.6(6) . . ?
C3A C2A C1A 118.8(6) . . ?
C2A C3A C4A 117.7(6) . . ?
C5A C4A C3A 120.1(6) . . ?
C5A C4A C6A 117.8(6) . . ?
C3A C4A C6A 122.2(6) . . ?
N1A C5A C4A 122.7(6) . . ?
O1A C6A C4A 123.8(6) . . ?
C1A N1A C5A 116.1(5) . . ?
C1A N1A Co1 121.3(4) . . ?
C5A N1A Co1 122.5(4) . . ?
N1B C1B C2B 123.3(6) . . ?
C3B C2B C1B 119.2(6) . . ?
C2B C3B C4B 118.7(6) . . ?
C5B C4B C3B 118.6(6) . . ?
C5B C4B C6B 118.6(6) . . ?
C3B C4B C6B 122.7(6) . . ?
N1B C5B C4B 123.3(6) . . ?
O1B C6B C4B 124.2(6) . . ?
C1B N1B C5B 116.9(6) . . ?
C1B N1B Co1 119.8(4) . . ?
C5B N1B Co1 123.2(4) . . ?
N1C C1C C2C 124.8(6) . . ?
C1C C2C C3C 117.9(6) . . ?
C2C C3C C4C 119.2(6) . . ?
C5C C4C C3C 118.4(6) . . ?
C5C C4C C6C 118.9(6) . . ?
C3C C4C C6C 122.6(6) . . ?
N1C C5C C4C 123.9(6) . . ?
O1C C6C C4C 124.2(7) . . ?
C1C N1C C5C 115.7(5) . . ?
C1C N1C Co1 120.7(4) . . ?
C5C N1C Co1 122.9(4) . . ?
N1D C1D C2D 124.2(6) . . ?
C3D C2D C1D 118.3(6) . . ?
C4D C3D C2D 118.7(6) . . ?
C3D C4D C5D 119.3(6) . . ?
C3D C4D C6D 123.1(6) . . ?
C5D C4D C6D 117.6(6) . . ?
N1D C5D C4D 123.3(6) . . ?
O1D C6D C4D 124.3(7) . . ?
C1D N1D C5D 116.3(5) . . ?
C1D N1D Co1 121.7(4) . . ?
C5D N1D Co1 122.1(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
N1A C1A C2A C3A 0.2(10) . . . . ?
C1A C2A C3A C4A 1.5(9) . . . . ?
C2A C3A C4A C5A -2.5(9) . . . . ?
C2A C3A C4A C6A 177.3(6) . . . . ?
C3A C4A C5A N1A 2.0(10) . . . . ?
C6A C4A C5A N1A -177.9(6) . . . . ?
C5A C4A C6A O1A 176.3(6) . . . . ?
C3A C4A C6A O1A -3.5(10) . . . . ?
C2A C1A N1A C5A -0.8(9) . . . . ?
C2A C1A N1A Co1 175.9(5) . . . . ?
C4A C5A N1A C1A -0.3(9) . . . . ?
C4A C5A N1A Co1 -176.9(5) . . . . ?
N1B C1B C2B C3B 0.1(10) . . . . ?
C1B C2B C3B C4B 0.2(9) . . . . ?
C2B C3B C4B C5B 0.1(9) . . . . ?
C2B C3B C4B C6B 178.8(6) . . . . ?
C3B C4B C5B N1B -0.7(9) . . . . ?
C6B C4B C5B N1B -179.5(5) . . . . ?
C5B C4B C6B O1B 170.8(6) . . . . ?
C3B C4B C6B O1B -7.9(10) . . . . ?
C2B C1B N1B C5B -0.7(9) . . . . ?
C2B C1B N1B Co1 -179.4(5) . . . . ?
C4B C5B N1B C1B 1.0(9) . . . . ?
C4B C5B N1B Co1 179.7(4) . . . . ?
N1C C1C C2C C3C 0.3(10) . . . . ?
C1C C2C C3C C4C -2.7(10) . . . . ?
C2C C3C C4C C5C 2.8(10) . . . . ?
C2C C3C C4C C6C -179.3(6) . . . . ?
C3C C4C C5C N1C -0.5(10) . . . . ?
C6C C4C C5C N1C -178.5(6) . . . . ?
C5C C4C C6C O1C 178.8(7) . . . . ?
C3C C4C C6C O1C 0.9(11) . . . . ?
C2C C1C N1C C5C 1.9(10) . . . . ?
C2C C1C N1C Co1 -168.8(5) . . . . ?
C4C C5C N1C C1C -1.8(9) . . . . ?
C4C C5C N1C Co1 168.7(5) . . . . ?
N1D C1D C2D C3D 0.0(10) . . . . ?
C1D C2D C3D C4D -0.9(9) . . . . ?
C2D C3D C4D C5D 0.7(9) . . . . ?
C2D C3D C4D C6D 178.8(6) . . . . ?
C3D C4D C5D N1D 0.4(9) . . . . ?
C6D C4D C5D N1D -177.8(5) . . . . ?
C3D C4D C6D O1D -8.6(10) . . . . ?
C5D C4D C6D O1D 169.6(6) . . . . ?
C2D C1D N1D C5D 1.1(9) . . . . ?
C2D C1D N1D Co1 -178.2(5) . . . . ?
C4D C5D N1D C1D -1.3(9) . . . . ?
C4D C5D N1D Co1 178.0(4) . . . . ?

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
C1A H1A Cl3 0.93 2.71 3.297(6) 122.0 . yes
C5A H5A Cl2 0.93 2.75 3.316(6) 119.7 . yes
C6A H6A Cl3 0.93 2.77 3.677(7) 165.9 1_655 yes
C1B H1B Cl2 0.93 2.73 3.277(6) 118.7 . yes
C5B H5B Cl3 0.93 2.76 3.288(7) 117.3 . yes
C6B H6B Cl2 0.93 2.73 3.621(7) 159.9 1_455 yes
C1C H1C Cl2 0.93 2.68 3.240(7) 119.1 . yes
C5C H5C Cl3 0.93 2.72 3.325(7) 123.2 . yes
C6C H6C Cl2 0.93 2.93 3.830(7) 163.5 1_455 yes
C1D H1D Cl3 0.93 2.61 3.277(7) 129.5 . yes
C5D H5D Cl2 0.93 2.57 3.239(7) 128.8 . yes
C6D H6D Cl3 0.93 2.86 3.577(7) 134.8 1_655 yes

_refine_diff_density_max         0.427
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_AC35_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2047188'
loop_
_audit_author_name
_audit_author_address
'Daniel Vega'
;CNEA
Argentina
;
_audit_update_record             
;
2020-11-28 deposited with the CCDC.	2021-06-01 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            'C252 H324 Cl18 Co9 N36 O98.25'
_chemical_formula_weight         6597.92

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'
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'
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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

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

_cell_length_a                   24.0755(8)
_cell_length_b                   24.0755(8)
_cell_length_c                   29.5779(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14847.3(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4088
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      26.40

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             6846
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.745
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest Eco Photon detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64451
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.066
_diffrn_reflns_theta_max         26.403
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6727
_reflns_number_gt                5170
_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       'APEX3 v2018.7-2'
_computing_cell_refinement       'APEX3 v2018.7-2'
_computing_data_reduction        'APEX3 v2018.7-2'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1514P)²+199.5606P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6727
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.1016
_refine_ls_wR_factor_ref         0.3032
_refine_ls_wR_factor_gt          0.2669
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_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 0.49991(3) 0.50296(3) 0.25429(2) 0.0392(3) Uani 1 1 d . . . . .
Cl1 Cl 0.51886(7) 0.42905(7) 0.20558(5) 0.0482(4) Uani 1 1 d . . . . .
Cl2 Cl 0.48013(7) 0.57573(7) 0.30055(5) 0.0502(4) Uani 1 1 d . . . . .
N1A N 0.46187(19) 0.52489(19) 0.19567(14) 0.0368(9) Uani 1 1 d . . . . .
C2A C 0.4924(2) 0.5372(3) 0.15590(18) 0.0428(11) Uani 1 1 d . . . . .
H30 H 0.531179 0.535929 0.154322 0.051 Uiso 1 1 calc R U . . .
C3A C 0.4703(2) 0.5515(2) 0.11718(17) 0.0411(11) Uani 1 1 d . . . . .
H35 H 0.493241 0.559537 0.089574 0.049 Uiso 1 1 calc R U . . .
C4A C 0.4140(2) 0.5539(2) 0.11915(17) 0.0360(10) Uani 1 1 d . . . . .
C5A C 0.3818(2) 0.5405(2) 0.16015(17) 0.0387(10) Uani 1 1 d . . . . .
H5A H 0.342330 0.540201 0.162352 0.046 Uiso 1 1 calc R U . . .
C6A C 0.4074(2) 0.5276(2) 0.19755(17) 0.0386(10) Uani 1 1 d . . . . .
H34 H 0.385918 0.520433 0.225718 0.046 Uiso 1 1 calc R U . . .
C7A C 0.3900(3) 0.5701(3) 0.07700(18) 0.0466(12) Uani 1 1 d . . . . .
O8A O 0.3759(6) 0.5284(7) 0.0441(4) 0.177(5) Uani 1 1 d . . . . .
H8A H 0.336262 0.509742 0.039044 0.265 Uiso 1 1 calc R U . . .
O9A O 0.3287(3) 0.5589(3) 0.0824(2) 0.0848(16) Uani 1 1 d . . . . .
H9A H 0.328152 0.582565 0.103114 0.127 Uiso 1 1 calc R U . . .
O10A O 0.4365(2) 0.6294(2) 0.06347(15) 0.0577(11) Uani 1 1 d . . . . .
C11A C 0.4237(4) 0.6488(4) 0.0212(2) 0.0717(19) Uani 1 1 d . . . . .
H32 H 0.416318 0.616506 -0.001832 0.108 Uiso 1 1 calc R U . . .
H33 H 0.460456 0.690094 0.012338 0.108 Uiso 1 1 calc R U . . .
H31 H 0.385457 0.653131 0.023835 0.108 Uiso 1 1 calc R U . . .
N1B N 0.5379(2) 0.47991(19) 0.31292(15) 0.0398(9) Uani 1 1 d . . . . .
C2B C 0.5705(3) 0.5222(2) 0.34577(19) 0.0457(12) Uani 1 1 d . . . . .
H2B H 0.578124 0.564734 0.342831 0.055 Uiso 1 1 calc R U . . .
C3B C 0.5933(3) 0.5069(3) 0.38339(18) 0.0451(12) Uani 1 1 d . . . . .
H21 H 0.615935 0.538423 0.405914 0.054 Uiso 1 1 calc R U . . .
C4B C 0.5835(2) 0.4460(2) 0.38843(17) 0.0398(11) Uani 1 1 d . . . . .
C5B C 0.5502(3) 0.4014(3) 0.35479(19) 0.0465(12) Uani 1 1 d . . . . .
H29 H 0.542897 0.358918 0.356833 0.056 Uiso 1 1 calc R U . . .
C6B C 0.5280(3) 0.4203(2) 0.31839(19) 0.0458(12) Uani 1 1 d . . . . .
H19 H 0.504245 0.389312 0.295825 0.055 Uiso 1 1 calc R U . . .
C7B C 0.6079(3) 0.4278(3) 0.4298(2) 0.0486(13) Uani 1 1 d . . . . .
O8B O 0.6297(5) 0.4728(6) 0.4617(3) 0.145(4) Uani 1 1 d . . . . .
H8B H 0.641078 0.459918 0.484379 0.218 Uiso 1 1 calc R U . . .
O9B O 0.6659(4) 0.4351(4) 0.4207(3) 0.116(2) Uani 1 1 d . . . . .
H9B H 0.686721 0.467636 0.404355 0.174 Uiso 1 1 calc R U . . .
O10B O 0.5620(2) 0.3686(2) 0.44285(16) 0.0640(12) Uani 1 1 d . . . . .
C11B C 0.5763(4) 0.3459(4) 0.4825(3) 0.079(2) Uani 1 1 d . . . . .
H26 H 0.611378 0.337332 0.476410 0.119 Uiso 1 1 calc R U . . .
H28 H 0.538259 0.306237 0.492252 0.119 Uiso 1 1 calc R U . . .
H27 H 0.589315 0.378292 0.506320 0.119 Uiso 1 1 calc R U . . .
N1C N 0.5949(2) 0.5799(2) 0.23795(15) 0.0407(9) Uani 1 1 d . . . . .
C2C C 0.6085(3) 0.6406(2) 0.23045(17) 0.0444(11) Uani 1 1 d . . . . .
H9 H 0.574523 0.649857 0.232470 0.053 Uiso 1 1 calc R U . . .
C3C C 0.6688(3) 0.6899(3) 0.22001(18) 0.0497(13) Uani 1 1 d . . . . .
H10C H 0.675701 0.731766 0.214316 0.060 Uiso 1 1 calc R U . . .
C4C C 0.7195(3) 0.6781(3) 0.21787(19) 0.0485(13) Uani 1 1 d . . . . .
C5C C 0.7060(3) 0.6156(3) 0.2258(2) 0.0589(15) Uani 1 1 d . . . . .
H5C H 0.739084 0.605157 0.224450 0.071 Uiso 1 1 calc R U . . .
C6C C 0.6437(3) 0.5689(3) 0.2358(2) 0.0522(14) Uani 1 1 d . . . . .
H6C H 0.635275 0.526553 0.241335 0.063 Uiso 1 1 calc R U . . .
C7C C 0.7874(3) 0.7295(3) 0.2080(2) 0.0638(17) Uani 1 1 d . . . . .
H6 H 0.789147 0.771596 0.204225 0.077 Uiso 1 1 calc R U . . .
O8C O 0.8108(3) 0.7150(3) 0.1681(2) 0.0883(17) Uani 1 1 d . . . . .
H8C H 0.829927 0.748089 0.152007 0.133 Uiso 1 1 calc R U . . .
O9C O 0.8229(3) 0.7319(4) 0.2456(2) 0.125(3) Uani 1 1 d . . . . .
C11C C 0.8851(6) 0.7844(8) 0.2442(4) 0.189(9) Uani 1 1 d . . . . .
H11A H 0.908607 0.779291 0.219025 0.284 Uiso 1 1 calc R U . . .
H11B H 0.907137 0.786865 0.272696 0.284 Uiso 1 1 calc R U . . .
H11C H 0.883375 0.823872 0.240087 0.284 Uiso 1 1 calc R U . . .
N1D N 0.4051(2) 0.4241(2) 0.27090(14) 0.0388(9) Uani 1 1 d . . . . .
C2D C 0.3788(3) 0.4176(3) 0.31146(18) 0.0463(12) Uani 1 1 d . . . . .
H11 H 0.403684 0.446794 0.334639 0.056 Uiso 1 1 calc R U . . .
C3D C 0.3170(3) 0.3702(3) 0.32145(19) 0.0506(13) Uani 1 1 d . . . . .
H18 H 0.299760 0.367875 0.350750 0.061 Uiso 1 1 calc R U . . .
C4D C 0.2802(3) 0.3261(2) 0.28856(18) 0.0417(11) Uani 1 1 d . . . . .
C5D C 0.3084(3) 0.3318(3) 0.24622(18) 0.0426(11) Uani 1 1 d . . . . .
H17 H 0.285513 0.302185 0.222738 0.051 Uiso 1 1 calc R U . . .
C6D C 0.3697(3) 0.3810(2) 0.23929(18) 0.0417(11) Uani 1 1 d . . . . .
H16 H 0.388261 0.384679 0.210312 0.050 Uiso 1 1 calc R U . . .
C7D C 0.2117(3) 0.2738(3) 0.2970(2) 0.0490(13) Uani 1 1 d . . . . .
H7D H 0.211477 0.232661 0.301961 0.059 Uiso 1 1 calc R U . . .
O8D O 0.1852(2) 0.2859(2) 0.33502(16) 0.0653(12) Uani 1 1 d . . . . .
H8D H 0.172749 0.255088 0.353200 0.098 Uiso 1 1 calc R U . . .
O9D O 0.1781(2) 0.2683(2) 0.25674(16) 0.0668(13) Uani 1 1 d . . . . .
C10D C 0.1161(4) 0.2145(4) 0.2553(3) 0.085(3) Uani 1 1 d . . . . .
H10 H 0.118840 0.175267 0.256135 0.128 Uiso 1 1 calc R U . . .
H15 H 0.094674 0.215434 0.227354 0.128 Uiso 1 1 calc R U . . .
H14 H 0.091410 0.215320 0.281396 0.128 Uiso 1 1 calc R U . . .
O1W O 0.333333 0.666667 0.1204(3) 0.0603(18) Uiso 1 3 d S . P . .
O2W O 0.666667 0.333333 0.3794(4) 0.094(3) Uiso 1 3 d S . P . .
O3W O 0.666667 0.333333 0.0807(12) 0.168(16) Uiso 0.5 3 d S . P . .
O4W O 0.666667 0.333333 0.333333 0.18(2) Uiso 0.5 6 d S . P . .


_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 N1A 2.146(4) . ?
Co1 N1B 2.158(4) . ?
Co1 N1C 2.159(4) . ?
Co1 N1D 2.174(4) . ?
Co1 Cl2 2.4500(15) . ?
Co1 Cl1 2.5023(14) . ?
N1A C2A 1.340(6) . ?
N1A C6A 1.346(6) . ?
C2A C3A 1.377(8) . ?
C2A H30 0.9500 . ?
C3A C4A 1.386(7) . ?
C3A H35 0.9500 . ?
C4A C5A 1.388(7) . ?
C4A C7A 1.505(8) . ?
C5A C6A 1.375(7) . ?
C5A H5A 0.9500 . ?
C6A H34 0.9500 . ?
C7A O8A 1.313(12) . ?
C7A O10A 1.362(7) . ?
C7A O9A 1.372(8) . ?
O8A H8A 0.8400 . ?
O9A H9A 0.8400 . ?
O10A C11A 1.422(8) . ?
C11A H32 0.9800 . ?
C11A H33 0.9800 . ?
C11A H31 0.9800 . ?
N1B C2B 1.341(7) . ?
N1B C6B 1.342(7) . ?
C2B C3B 1.371(8) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.371(8) . ?
C3B H21 0.9500 . ?
C4B C5B 1.387(7) . ?
C4B C7B 1.515(8) . ?
C5B C6B 1.376(8) . ?
C5B H29 0.9500 . ?
C6B H19 0.9500 . ?
C7B O8B 1.332(11) . ?
C7B O9B 1.344(10) . ?
C7B O10B 1.351(7) . ?
O8B H8B 0.8400 . ?
O9B H9B 0.8400 . ?
O10B C11B 1.406(8) . ?
C11B H26 0.9800 . ?
C11B H28 0.9800 . ?
C11B H27 0.9800 . ?
N1C C6C 1.328(7) . ?
N1C C2C 1.347(7) . ?
C2C C3C 1.375(8) . ?
C2C H9 0.9500 . ?
C3C C4C 1.388(9) . ?
C3C H10C 0.9500 . ?
C4C C5C 1.390(8) . ?
C4C C7C 1.504(9) . ?
C5C C6C 1.384(8) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C O9C 1.385(9) . ?
C7C O8C 1.425(9) . ?
C7C H6 1.0000 . ?
O8C H8C 0.8400 . ?
O9C C11C 1.397(11) . ?
C11C H11A 0.9800 . ?
C11C H11B 0.9800 . ?
C11C H11C 0.9800 . ?
N1D C2D 1.328(7) . ?
N1D C6D 1.339(7) . ?
C2D C3D 1.381(8) . ?
C2D H11 0.9500 . ?
C3D C4D 1.385(8) . ?
C3D H18 0.9500 . ?
C4D C5D 1.399(8) . ?
C4D C7D 1.513(8) . ?
C5D C6D 1.368(8) . ?
C5D H17 0.9500 . ?
C6D H16 0.9500 . ?
C7D O8D 1.392(7) . ?
C7D O9D 1.407(7) . ?
C7D H7D 1.0000 . ?
O8D H8D 0.8400 . ?
O9D C10D 1.406(8) . ?
C10D H10 0.9800 . ?
C10D H15 0.9800 . ?
C10D H14 0.9800 . ?
O2W O4W 1.364(12) . ?

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
N1A Co1 N1B 179.38(15) . . ?
N1A Co1 N1C 90.42(16) . . ?
N1B Co1 N1C 89.86(16) . . ?
N1A Co1 N1D 90.36(15) . . ?
N1B Co1 N1D 89.35(16) . . ?
N1C Co1 N1D 178.80(15) . . ?
N1A Co1 Cl2 90.90(11) . . ?
N1B Co1 Cl2 89.64(12) . . ?
N1C Co1 Cl2 90.71(12) . . ?
N1D Co1 Cl2 90.19(12) . . ?
N1A Co1 Cl1 87.81(11) . . ?
N1B Co1 Cl1 91.65(12) . . ?
N1C Co1 Cl1 89.43(12) . . ?
N1D Co1 Cl1 89.69(12) . . ?
Cl2 Co1 Cl1 178.70(5) . . ?
C2A N1A C6A 117.8(4) . . ?
C2A N1A Co1 120.6(3) . . ?
C6A N1A Co1 121.6(3) . . ?
N1A C2A C3A 123.2(5) . . ?
N1A C2A H30 118.4 . . ?
C3A C2A H30 118.4 . . ?
C2A C3A C4A 118.9(5) . . ?
C2A C3A H35 120.5 . . ?
C4A C3A H35 120.5 . . ?
C3A C4A C5A 118.1(5) . . ?
C3A C4A C7A 119.1(4) . . ?
C5A C4A C7A 122.8(4) . . ?
C6A C5A C4A 119.6(4) . . ?
C6A C5A H5A 120.2 . . ?
C4A C5A H5A 120.2 . . ?
N1A C6A C5A 122.3(4) . . ?
N1A C6A H34 118.8 . . ?
C5A C6A H34 118.8 . . ?
O8A C7A O10A 110.3(7) . . ?
O8A C7A O9A 95.4(6) . . ?
O10A C7A O9A 118.6(6) . . ?
O8A C7A C4A 113.7(7) . . ?
O10A C7A C4A 107.1(4) . . ?
O9A C7A C4A 111.6(5) . . ?
C7A O8A H8A 109.5 . . ?
C7A O9A H9A 109.5 . . ?
C7A O10A C11A 113.8(5) . . ?
O10A C11A H32 109.5 . . ?
O10A C11A H33 109.5 . . ?
H32 C11A H33 109.5 . . ?
O10A C11A H31 109.5 . . ?
H32 C11A H31 109.5 . . ?
H33 C11A H31 109.5 . . ?
C2B N1B C6B 116.6(5) . . ?
C2B N1B Co1 123.4(3) . . ?
C6B N1B Co1 120.0(3) . . ?
N1B C2B C3B 123.1(5) . . ?
N1B C2B H2B 118.4 . . ?
C3B C2B H2B 118.4 . . ?
C2B C3B C4B 119.8(5) . . ?
C2B C3B H21 120.1 . . ?
C4B C3B H21 120.1 . . ?
C3B C4B C5B 118.3(5) . . ?
C3B C4B C7B 120.9(5) . . ?
C5B C4B C7B 120.8(5) . . ?
C6B C5B C4B 118.4(5) . . ?
C6B C5B H29 120.8 . . ?
C4B C5B H29 120.8 . . ?
N1B C6B C5B 123.8(5) . . ?
N1B C6B H19 118.1 . . ?
C5B C6B H19 118.1 . . ?
O8B C7B O9B 94.3(6) . . ?
O8B C7B O10B 115.9(7) . . ?
O9B C7B O10B 116.4(6) . . ?
O8B C7B C4B 112.8(7) . . ?
O9B C7B C4B 109.2(5) . . ?
O10B C7B C4B 107.8(4) . . ?
C7B O8B H8B 109.5 . . ?
C7B O9B H9B 109.5 . . ?
C7B O10B C11B 114.7(5) . . ?
O10B C11B H26 109.5 . . ?
O10B C11B H28 109.5 . . ?
H26 C11B H28 109.5 . . ?
O10B C11B H27 109.5 . . ?
H26 C11B H27 109.5 . . ?
H28 C11B H27 109.5 . . ?
C6C N1C C2C 116.7(5) . . ?
C6C N1C Co1 120.1(4) . . ?
C2C N1C Co1 123.1(4) . . ?
N1C C2C C3C 123.5(5) . . ?
N1C C2C H9 118.2 . . ?
C3C C2C H9 118.2 . . ?
C2C C3C C4C 119.4(5) . . ?
C2C C3C H10C 120.3 . . ?
C4C C3C H10C 120.3 . . ?
C3C C4C C5C 117.4(5) . . ?
C3C C4C C7C 123.1(6) . . ?
C5C C4C C7C 119.6(6) . . ?
C6C C5C C4C 119.2(6) . . ?
C6C C5C H5C 120.4 . . ?
C4C C5C H5C 120.4 . . ?
N1C C6C C5C 123.7(5) . . ?
N1C C6C H6C 118.1 . . ?
C5C C6C H6C 118.1 . . ?
O9C C7C O8C 111.4(7) . . ?
O9C C7C C4C 105.8(5) . . ?
O8C C7C C4C 111.0(6) . . ?
O9C C7C H6 109.5 . . ?
O8C C7C H6 109.5 . . ?
C4C C7C H6 109.5 . . ?
C7C O8C H8C 109.5 . . ?
C7C O9C C11C 112.1(7) . . ?
O9C C11C H11A 109.5 . . ?
O9C C11C H11B 109.5 . . ?
H11A C11C H11B 109.5 . . ?
O9C C11C H11C 109.5 . . ?
H11A C11C H11C 109.5 . . ?
H11B C11C H11C 109.5 . . ?
C2D N1D C6D 117.3(5) . . ?
C2D N1D Co1 122.5(4) . . ?
C6D N1D Co1 120.2(3) . . ?
N1D C2D C3D 123.0(5) . . ?
N1D C2D H11 118.5 . . ?
C3D C2D H11 118.5 . . ?
C2D C3D C4D 119.7(5) . . ?
C2D C3D H18 120.2 . . ?
C4D C3D H18 120.2 . . ?
C3D C4D C5D 117.4(5) . . ?
C3D C4D C7D 122.4(5) . . ?
C5D C4D C7D 120.2(5) . . ?
C6D C5D C4D 118.7(5) . . ?
C6D C5D H17 120.6 . . ?
C4D C5D H17 120.6 . . ?
N1D C6D C5D 123.9(5) . . ?
N1D C6D H16 118.0 . . ?
C5D C6D H16 118.0 . . ?
O8D C7D O9D 113.8(5) . . ?
O8D C7D C4D 112.4(5) . . ?
O9D C7D C4D 105.9(4) . . ?
O8D C7D H7D 108.2 . . ?
O9D C7D H7D 108.2 . . ?
C4D C7D H7D 108.2 . . ?
C7D O8D H8D 109.5 . . ?
C10D O9D C7D 114.1(5) . . ?
O9D C10D H10 109.5 . . ?
O9D C10D H15 109.5 . . ?
H10 C10D H15 109.5 . . ?
O9D C10D H14 109.5 . . ?
H10 C10D H14 109.5 . . ?
H15 C10D H14 109.5 . . ?
O2W O4W O2W 180.0 . 16_655 ?

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
C6A N1A C2A C3A -0.9(8) . . . . ?
Co1 N1A C2A C3A 180.0(4) . . . . ?
N1A C2A C3A C4A 0.5(8) . . . . ?
C2A C3A C4A C5A -1.2(7) . . . . ?
C2A C3A C4A C7A 179.5(5) . . . . ?
C3A C4A C5A C6A 2.3(7) . . . . ?
C7A C4A C5A C6A -178.4(5) . . . . ?
C2A N1A C6A C5A 2.0(7) . . . . ?
Co1 N1A C6A C5A -178.8(4) . . . . ?
C4A C5A C6A N1A -2.8(7) . . . . ?
C3A C4A C7A O8A 62.2(8) . . . . ?
C5A C4A C7A O8A -117.0(8) . . . . ?
C3A C4A C7A O10A -59.9(6) . . . . ?
C5A C4A C7A O10A 120.8(5) . . . . ?
C3A C4A C7A O9A 168.8(5) . . . . ?
C5A C4A C7A O9A -10.5(7) . . . . ?
O8A C7A O10A C11A 49.5(8) . . . . ?
O9A C7A O10A C11A -58.9(7) . . . . ?
C4A C7A O10A C11A 173.8(5) . . . . ?
C6B N1B C2B C3B 0.1(8) . . . . ?
Co1 N1B C2B C3B 178.6(4) . . . . ?
N1B C2B C3B C4B 0.5(8) . . . . ?
C2B C3B C4B C5B -0.1(8) . . . . ?
C2B C3B C4B C7B -179.7(5) . . . . ?
C3B C4B C5B C6B -0.9(8) . . . . ?
C7B C4B C5B C6B 178.7(5) . . . . ?
C2B N1B C6B C5B -1.2(8) . . . . ?
Co1 N1B C6B C5B -179.7(4) . . . . ?
C4B C5B C6B N1B 1.6(9) . . . . ?
C3B C4B C7B O8B 9.5(8) . . . . ?
C5B C4B C7B O8B -170.1(6) . . . . ?
C3B C4B C7B O9B -93.9(7) . . . . ?
C5B C4B C7B O9B 86.5(7) . . . . ?
C3B C4B C7B O10B 138.8(5) . . . . ?
C5B C4B C7B O10B -40.8(7) . . . . ?
O8B C7B O10B C11B -49.6(9) . . . . ?
O9B C7B O10B C11B 60.0(9) . . . . ?
C4B C7B O10B C11B -177.1(6) . . . . ?
C6C N1C C2C C3C 1.3(8) . . . . ?
Co1 N1C C2C C3C -180.0(4) . . . . ?
N1C C2C C3C C4C -1.5(8) . . . . ?
C2C C3C C4C C5C 1.0(8) . . . . ?
C2C C3C C4C C7C -178.2(5) . . . . ?
C3C C4C C5C C6C -0.6(9) . . . . ?
C7C C4C C5C C6C 178.7(6) . . . . ?
C2C N1C C6C C5C -0.8(9) . . . . ?
Co1 N1C C6C C5C -179.6(5) . . . . ?
C4C C5C C6C N1C 0.5(11) . . . . ?
C3C C4C C7C O9C 119.2(8) . . . . ?
C5C C4C C7C O9C -60.0(9) . . . . ?
C3C C4C C7C O8C -119.8(7) . . . . ?
C5C C4C C7C O8C 61.0(8) . . . . ?
O8C C7C O9C C11C 68.5(14) . . . . ?
C4C C7C O9C C11C -170.7(12) . . . . ?
C6D N1D C2D C3D -2.2(8) . . . . ?
Co1 N1D C2D C3D 175.5(4) . . . . ?
N1D C2D C3D C4D 1.4(9) . . . . ?
C2D C3D C4D C5D 0.5(8) . . . . ?
C2D C3D C4D C7D -178.8(5) . . . . ?
C3D C4D C5D C6D -1.4(7) . . . . ?
C7D C4D C5D C6D 177.8(5) . . . . ?
C2D N1D C6D C5D 1.1(8) . . . . ?
Co1 N1D C6D C5D -176.6(4) . . . . ?
C4D C5D C6D N1D 0.7(8) . . . . ?
C3D C4D C7D O8D 16.8(7) . . . . ?
C5D C4D C7D O8D -162.4(5) . . . . ?
C3D C4D C7D O9D 141.7(5) . . . . ?
C5D C4D C7D O9D -37.5(7) . . . . ?
O8D C7D O9D C10D -66.3(8) . . . . ?
C4D C7D O9D C10D 169.6(6) . . . . ?

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
C6A H34 Cl2 0.95 2.97 3.415(5) 110.4 . yes
C6A H34 O10A 0.95 2.59 3.417(6) 145.7 14_455 yes
O8A H8A Cl2 0.84 2.13 2.912(13) 155.1 14_455 yes
O9A H9A O1W 0.84 2.03 2.777(7) 147.7 . yes
C11A H33 Cl2 0.98 2.89 3.789(8) 152.5 15 yes
C2B H2B Cl2 0.95 2.80 3.315(6) 115.2 . yes
C6B H19 Cl1 0.95 2.80 3.358(6) 118.6 . yes
C11B H28 Cl1 0.98 2.99 3.830(9) 144.8 18_545 yes
C2C H9 Cl2 0.95 2.89 3.385(6) 113.7 . yes
C6C H6C Cl1 0.95 2.81 3.324(6) 114.8 . yes
C6C H6C O10B 0.95 2.56 3.261(7) 130.8 17 yes
O8C H8C O8B 0.84 1.73 2.552(10) 165.5 8_654 yes
C11C H11B Cl2 0.98 2.83 3.730(11) 152.9 17 yes
C2D H11 Cl2 0.95 2.89 3.356(6) 111.8 . yes
C6D H16 Cl1 0.95 2.77 3.328(5) 118.1 . yes
O8D H8D O8A 0.84 1.71 2.528(11) 164.7 5 yes

_refine_diff_density_max         1.115
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.131

