# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1833839'
_audit_update_record             
;
2018-03-30 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46.60 H28 Cl2 Co N8 O10.60'
_chemical_formula_weight         999.40

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'
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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.536(2)
_cell_length_b                   10.7340(14)
_cell_length_c                   10.9542(19)
_cell_angle_alpha                88.266(12)
_cell_angle_beta                 64.71(2)
_cell_angle_gamma                82.158(14)
_cell_volume                     1109.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2252
_cell_measurement_theta_min      4.1445
_cell_measurement_theta_max      62.6817

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             509
_exptl_absorpt_coefficient_mu    4.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       'ω and π scan'
_diffrn_detector_area_resol_mean 16.0855
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            5117
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         4.16
_diffrn_reflns_theta_max         63.07
_reflns_number_total             3439
_reflns_number_gt                2732
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1496P)²+0.0000P] 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         3439
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.2016
_refine_ls_wR_factor_gt          0.1802
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C8 C 1.3921(5) -0.3450(4) 1.4586(4) 0.0217(9) Uani 1 1 d . . .
C18 C 1.7615(5) -0.1712(4) 1.8083(4) 0.0244(10) Uani 1 1 d . . .
C7 C 1.3218(5) -0.4109(4) 1.3904(4) 0.0238(10) Uani 1 1 d . . .
C13 C 1.5413(5) -0.1986(4) 1.5287(5) 0.0224(10) Uani 1 1 d . . .
C9 C 1.4597(5) -0.2520(4) 1.3736(4) 0.0228(10) Uani 1 1 d . . .
C12 C 1.4736(5) -0.2910(4) 1.6133(4) 0.0213(10) Uani 1 1 d . . .
C22 C 1.8049(5) -0.1013(4) 1.8832(5) 0.0250(10) Uani 1 1 d . . .
H22A H 1.7402 -0.0362 1.9389 0.030 Uiso 1 1 calc R . .
C5 C 1.1508(5) -0.2274(4) 1.1095(4) 0.0241(10) Uani 1 1 d . . .
H5A H 1.2327 -0.2013 1.0437 0.029 Uiso 1 1 calc R . .
C4 C 1.1653(5) -0.3279(4) 1.1886(4) 0.0244(10) Uani 1 1 d . . .
C10 C 1.4346(5) -0.2564(4) 1.2495(5) 0.0265(10) Uani 1 1 d . . .
C11 C 1.3950(5) -0.3674(4) 1.5818(4) 0.0246(10) Uani 1 1 d . . .
H11A H 1.3482 -0.4284 1.6390 0.030 Uiso 1 1 calc R . .
C17 C 1.6115(5) -0.1409(4) 1.8261(5) 0.0250(10) Uani 1 1 d . . .
H17A H 1.5497 -0.1727 1.9118 0.030 Uiso 1 1 calc R . .
H17B H 1.5871 -0.0502 1.8304 0.030 Uiso 1 1 calc R . .
C6 C 1.3087(5) -0.3920(4) 1.1658(4) 0.0256(10) Uani 1 1 d . . .
H6A H 1.3079 -0.4823 1.1679 0.031 Uiso 1 1 calc R . .
H6B H 1.3768 -0.3724 1.0767 0.031 Uiso 1 1 calc R . .
C20 C 1.9927(6) -0.2907(5) 1.7222(6) 0.0370(12) Uani 1 1 d . . .
H20A H 2.0591 -0.3553 1.6673 0.044 Uiso 1 1 calc R . .
C15 C 1.5002(5) -0.2871(4) 1.7378(4) 0.0225(10) Uani 1 1 d . . .
C14 C 1.5374(5) -0.1751(4) 1.4059(5) 0.0266(10) Uani 1 1 d . . .
H14A H 1.5829 -0.1130 1.3495 0.032 Uiso 1 1 calc R . .
C21 C 2.0265(6) -0.2163(4) 1.8006(5) 0.0316(11) Uani 1 1 d . . .
H21A H 2.1167 -0.2326 1.7980 0.038 Uiso 1 1 calc R . .
C3 C 1.0418(5) -0.3666(5) 1.2871(5) 0.0318(12) Uani 1 1 d . . .
H3A H 1.0470 -0.4323 1.3428 0.038 Uiso 1 1 calc R . .
C2 C 0.9131(6) -0.3065(5) 1.3007(6) 0.0427(14) Uani 1 1 d . . .
H2A H 0.8298 -0.3321 1.3646 0.051 Uiso 1 1 calc R . .
C16 C 1.6116(5) -0.1334(4) 1.5963(5) 0.0267(11) Uani 1 1 d . . .
C1 C 0.9079(6) -0.2073(5) 1.2186(6) 0.0390(13) Uani 1 1 d . . .
H1A H 0.8194 -0.1670 1.2299 0.047 Uiso 1 1 calc R . .
C19 C 1.8568(5) -0.2683(5) 1.7257(5) 0.0300(11) Uani 1 1 d . . .
H19A H 1.8314 -0.3177 1.6736 0.036 Uiso 1 1 calc R . .
C23 C 0.7973(10) -0.4205(8) 1.0443(8) 0.061(3) Uani 0.80 1 d P . .
C24 C 1.9815(14) 0.0522(14) 1.5398(17) 0.064(4) Uani 0.50 1 d P . .
O3 O 1.4604(4) -0.3524(3) 1.8355(3) 0.0272(7) Uani 1 1 d . . .
O1 O 1.2541(4) -0.4975(3) 1.4301(3) 0.0287(8) Uani 1 1 d . . .
O2 O 1.4718(4) -0.1901(3) 1.1529(3) 0.0350(9) Uani 1 1 d . . .
O4 O 1.6775(4) -0.0458(3) 1.5586(4) 0.0351(8) Uani 1 1 d . . .
O5 O 0.6972(6) -0.4542(4) 1.1635(5) 0.0460(13) Uani 0.80 1 d P . .
O6 O 1.8495(10) 0.1214(9) 1.5734(13) 0.084(4) Uani 0.50 1 d P . .
N3 N 1.5845(4) -0.1929(4) 1.7189(4) 0.0259(9) Uani 1 1 d . . .
N4 N 1.9355(4) -0.1210(3) 1.8810(4) 0.0259(9) Uani 1 1 d . . .
N2 N 1.3545(4) -0.3543(4) 1.2674(4) 0.0260(9) Uani 1 1 d . . .
N1 N 1.0242(4) -0.1658(3) 1.1230(4) 0.0259(9) Uani 1 1 d . . .
Cl1 Cl 0.75136(11) 0.05370(9) 1.15945(10) 0.0239(3) Uani 1 1 d . . .
Co1 Co 1.0000 0.0000 1.0000 0.0200(3) Uani 1 2 d S . .


_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
C8 C11 1.376(6) . ?
C8 C9 1.394(6) . ?
C8 C7 1.502(7) . ?
C18 C22 1.378(7) . ?
C18 C19 1.381(7) . ?
C18 C17 1.497(7) . ?
C7 O1 1.205(6) . ?
C7 N2 1.383(6) . ?
C13 C14 1.378(6) . ?
C13 C12 1.387(6) . ?
C13 C16 1.493(7) . ?
C9 C14 1.388(7) . ?
C9 C10 1.495(6) . ?
C12 C11 1.386(7) . ?
C12 C15 1.509(6) . ?
C22 N4 1.353(6) . ?
C22 H22A 0.9300 . ?
C5 N1 1.355(6) . ?
C5 C4 1.397(6) . ?
C5 H5A 0.9300 . ?
C4 C3 1.397(7) . ?
C4 C6 1.490(7) . ?
C10 O2 1.207(6) . ?
C10 N2 1.395(6) . ?
C11 H11A 0.9300 . ?
C17 N3 1.463(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C6 N2 1.475(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C20 C21 1.373(7) . ?
C20 C19 1.404(8) . ?
C20 H20A 0.9300 . ?
C15 O3 1.210(5) . ?
C15 N3 1.389(6) . ?
C14 H14A 0.9300 . ?
C21 N4 1.344(6) . ?
C21 H21A 0.9300 . ?
C3 C2 1.368(8) . ?
C3 H3A 0.9300 . ?
C2 C1 1.384(7) . ?
C2 H2A 0.9300 . ?
C16 O4 1.203(6) . ?
C16 N3 1.401(6) . ?
C1 N1 1.349(7) . ?
C1 H1A 0.9300 . ?
C19 H19A 0.9300 . ?
C23 O5 1.359(9) . ?
C24 C24 1.35(3) 2_958 ?
C24 O6 1.386(17) . ?
N4 Co1 2.225(4) 1_656 ?
N1 Co1 2.252(4) . ?
Cl1 Co1 2.4465(13) . ?
Co1 N4 2.225(4) 2_858 ?
Co1 N4 2.225(4) 1_454 ?
Co1 N1 2.252(4) 2_757 ?
Co1 Cl1 2.4465(13) 2_757 ?

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
C11 C8 C9 123.1(4) . . ?
C11 C8 C7 129.0(4) . . ?
C9 C8 C7 107.9(4) . . ?
C22 C18 C19 118.2(5) . . ?
C22 C18 C17 117.8(4) . . ?
C19 C18 C17 123.9(4) . . ?
O1 C7 N2 125.9(4) . . ?
O1 C7 C8 128.5(4) . . ?
N2 C7 C8 105.6(4) . . ?
C14 C13 C12 123.1(4) . . ?
C14 C13 C16 128.9(4) . . ?
C12 C13 C16 108.0(4) . . ?
C14 C9 C8 122.5(4) . . ?
C14 C9 C10 129.5(4) . . ?
C8 C9 C10 108.0(4) . . ?
C13 C12 C11 122.8(4) . . ?
C13 C12 C15 107.6(4) . . ?
C11 C12 C15 129.6(4) . . ?
N4 C22 C18 124.3(4) . . ?
N4 C22 H22A 117.9 . . ?
C18 C22 H22A 117.9 . . ?
N1 C5 C4 123.8(4) . . ?
N1 C5 H5A 118.1 . . ?
C4 C5 H5A 118.1 . . ?
C3 C4 C5 117.8(4) . . ?
C3 C4 C6 121.8(4) . . ?
C5 C4 C6 120.4(4) . . ?
O2 C10 N2 125.3(4) . . ?
O2 C10 C9 129.1(4) . . ?
N2 C10 C9 105.6(4) . . ?
C8 C11 C12 114.2(4) . . ?
C8 C11 H11A 122.9 . . ?
C12 C11 H11A 122.9 . . ?
N3 C17 C18 114.3(4) . . ?
N3 C17 H17A 108.7 . . ?
C18 C17 H17A 108.7 . . ?
N3 C17 H17B 108.7 . . ?
C18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
N2 C6 C4 112.8(4) . . ?
N2 C6 H6A 109.0 . . ?
C4 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C4 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C21 C20 C19 119.3(5) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
O3 C15 N3 125.1(4) . . ?
O3 C15 C12 128.6(4) . . ?
N3 C15 C12 106.3(4) . . ?
C13 C14 C9 114.3(4) . . ?
C13 C14 H14A 122.9 . . ?
C9 C14 H14A 122.9 . . ?
N4 C21 C20 123.0(5) . . ?
N4 C21 H21A 118.5 . . ?
C20 C21 H21A 118.5 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
O4 C16 N3 124.6(5) . . ?
O4 C16 C13 128.9(4) . . ?
N3 C16 C13 106.5(4) . . ?
N1 C1 C2 123.5(5) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C18 C19 C20 118.5(5) . . ?
C18 C19 H19A 120.8 . . ?
C20 C19 H19A 120.8 . . ?
C24 C24 O6 118.6(16) 2_958 . ?
C15 N3 C16 111.5(4) . . ?
C15 N3 C17 123.9(4) . . ?
C16 N3 C17 122.9(4) . . ?
C21 N4 C22 116.7(4) . . ?
C21 N4 Co1 121.1(3) . 1_656 ?
C22 N4 Co1 122.2(3) . 1_656 ?
C7 N2 C10 113.0(4) . . ?
C7 N2 C6 123.9(4) . . ?
C10 N2 C6 123.1(4) . . ?
C1 N1 C5 116.3(4) . . ?
C1 N1 Co1 119.7(3) . . ?
C5 N1 Co1 123.9(3) . . ?
N4 Co1 N4 180.000(1) 2_858 1_454 ?
N4 Co1 N1 90.15(14) 2_858 2_757 ?
N4 Co1 N1 89.85(14) 1_454 2_757 ?
N4 Co1 N1 89.85(14) 2_858 . ?
N4 Co1 N1 90.15(14) 1_454 . ?
N1 Co1 N1 180.0 2_757 . ?
N4 Co1 Cl1 90.28(10) 2_858 . ?
N4 Co1 Cl1 89.72(10) 1_454 . ?
N1 Co1 Cl1 89.25(11) 2_757 . ?
N1 Co1 Cl1 90.75(11) . . ?
N4 Co1 Cl1 89.72(10) 2_858 2_757 ?
N4 Co1 Cl1 90.28(10) 1_454 2_757 ?
N1 Co1 Cl1 90.75(11) 2_757 2_757 ?
N1 Co1 Cl1 89.25(11) . 2_757 ?
Cl1 Co1 Cl1 180.00(5) . 2_757 ?

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
C11 C8 C7 O1 -0.4(8) . . . . ?
C9 C8 C7 O1 179.1(5) . . . . ?
C11 C8 C7 N2 -178.4(5) . . . . ?
C9 C8 C7 N2 1.1(5) . . . . ?
C11 C8 C9 C14 0.8(7) . . . . ?
C7 C8 C9 C14 -178.7(4) . . . . ?
C11 C8 C9 C10 179.5(4) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C14 C13 C12 C11 -0.5(7) . . . . ?
C16 C13 C12 C11 178.5(4) . . . . ?
C14 C13 C12 C15 -179.2(4) . . . . ?
C16 C13 C12 C15 -0.3(5) . . . . ?
C19 C18 C22 N4 0.2(7) . . . . ?
C17 C18 C22 N4 177.6(4) . . . . ?
N1 C5 C4 C3 0.0(7) . . . . ?
N1 C5 C4 C6 179.0(4) . . . . ?
C14 C9 C10 O2 -3.5(8) . . . . ?
C8 C9 C10 O2 178.0(5) . . . . ?
C14 C9 C10 N2 177.6(5) . . . . ?
C8 C9 C10 N2 -1.0(5) . . . . ?
C9 C8 C11 C12 -1.2(6) . . . . ?
C7 C8 C11 C12 178.2(4) . . . . ?
C13 C12 C11 C8 1.1(6) . . . . ?
C15 C12 C11 C8 179.5(4) . . . . ?
C22 C18 C17 N3 163.7(4) . . . . ?
C19 C18 C17 N3 -19.1(6) . . . . ?
C3 C4 C6 N2 -78.2(6) . . . . ?
C5 C4 C6 N2 102.8(5) . . . . ?
C13 C12 C15 O3 -179.6(5) . . . . ?
C11 C12 C15 O3 1.7(8) . . . . ?
C13 C12 C15 N3 -0.8(5) . . . . ?
C11 C12 C15 N3 -179.4(4) . . . . ?
C12 C13 C14 C9 0.0(7) . . . . ?
C16 C13 C14 C9 -178.8(4) . . . . ?
C8 C9 C14 C13 -0.1(7) . . . . ?
C10 C9 C14 C13 -178.5(4) . . . . ?
C19 C20 C21 N4 -0.6(8) . . . . ?
C5 C4 C3 C2 0.9(7) . . . . ?
C6 C4 C3 C2 -178.0(5) . . . . ?
C4 C3 C2 C1 -1.3(9) . . . . ?
C14 C13 C16 O4 1.3(8) . . . . ?
C12 C13 C16 O4 -177.6(5) . . . . ?
C14 C13 C16 N3 -179.8(4) . . . . ?
C12 C13 C16 N3 1.2(5) . . . . ?
C3 C2 C1 N1 0.7(9) . . . . ?
C22 C18 C19 C20 0.0(7) . . . . ?
C17 C18 C19 C20 -177.2(5) . . . . ?
C21 C20 C19 C18 0.2(8) . . . . ?
O3 C15 N3 C16 -179.5(4) . . . . ?
C12 C15 N3 C16 1.7(5) . . . . ?
O3 C15 N3 C17 -13.9(7) . . . . ?
C12 C15 N3 C17 167.2(4) . . . . ?
O4 C16 N3 C15 177.1(4) . . . . ?
C13 C16 N3 C15 -1.8(5) . . . . ?
O4 C16 N3 C17 11.4(7) . . . . ?
C13 C16 N3 C17 -167.5(4) . . . . ?
C18 C17 N3 C15 112.4(5) . . . . ?
C18 C17 N3 C16 -83.7(5) . . . . ?
C20 C21 N4 C22 0.7(7) . . . . ?
C20 C21 N4 Co1 -177.9(4) . . . 1_656 ?
C18 C22 N4 C21 -0.6(7) . . . . ?
C18 C22 N4 Co1 178.0(3) . . . 1_656 ?
O1 C7 N2 C10 -179.9(5) . . . . ?
C8 C7 N2 C10 -1.8(5) . . . . ?
O1 C7 N2 C6 0.7(7) . . . . ?
C8 C7 N2 C6 178.8(4) . . . . ?
O2 C10 N2 C7 -177.2(5) . . . . ?
C9 C10 N2 C7 1.8(5) . . . . ?
O2 C10 N2 C6 2.2(7) . . . . ?
C9 C10 N2 C6 -178.8(4) . . . . ?
C4 C6 N2 C7 86.5(5) . . . . ?
C4 C6 N2 C10 -92.8(5) . . . . ?
C2 C1 N1 C5 0.3(8) . . . . ?
C2 C1 N1 Co1 -178.4(5) . . . . ?
C4 C5 N1 C1 -0.6(7) . . . . ?
C4 C5 N1 Co1 178.0(3) . . . . ?
C1 N1 Co1 N4 104.7(4) . . . 2_858 ?
C5 N1 Co1 N4 -73.9(4) . . . 2_858 ?
C1 N1 Co1 N4 -75.3(4) . . . 1_454 ?
C5 N1 Co1 N4 106.1(4) . . . 1_454 ?
C1 N1 Co1 N1 0(100) . . . 2_757 ?
C5 N1 Co1 N1 0(100) . . . 2_757 ?
C1 N1 Co1 Cl1 14.5(4) . . . . ?
C5 N1 Co1 Cl1 -164.2(4) . . . . ?
C1 N1 Co1 Cl1 -165.5(4) . . . 2_757 ?
C5 N1 Co1 Cl1 15.8(4) . . . 2_757 ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        63.07
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         0.573
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.115
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1833841'
_audit_update_record             
;
2018-03-30 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33.80 H21 Co N8 O12.80'
_chemical_formula_weight         802.92

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   17.0537(5)
_cell_length_b                   13.2958(4)
_cell_length_c                   15.2889(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.065(3)
_cell_angle_gamma                90.00
_cell_volume                     3376.91(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4744
_cell_measurement_theta_min      2.7276
_cell_measurement_theta_max      30.0188

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1637
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99369
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       'ω and π scan'
_diffrn_detector_area_resol_mean 16.0855
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            12899
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6602
_reflns_number_gt                4268
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0330P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refu
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6602
_refine_ls_number_parameters     589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.0929
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.74344(2) 0.10067(3) 0.92140(3) 0.02175(12) Uani 1 1 d . . .
O1 O 0.59867(13) 0.47155(16) 1.00295(13) 0.0265(5) Uani 1 1 d . . .
O5 O 0.96332(14) 0.33513(17) 0.79367(15) 0.0379(6) Uani 1 1 d . . .
N1 N 0.79239(15) 0.22762(18) 1.00134(15) 0.0202(6) Uani 1 1 d . . .
O2 O 0.82372(13) 0.64910(15) 1.13597(14) 0.0286(5) Uani 1 1 d . . .
O4 O 0.64495(14) 0.82808(18) 1.39745(15) 0.0383(6) Uani 1 1 d . . .
N2 N 0.72024(15) 0.55259(17) 1.05339(15) 0.0195(6) Uani 1 1 d . . .
O3 O 0.42463(14) 0.63848(19) 1.27267(15) 0.0445(7) Uani 1 1 d . . .
N8 N 0.71395(16) 0.1406(2) 0.75045(18) 0.0320(7) Uani 1 1 d . . .
O6 O 1.11425(15) 0.25965(18) 1.07199(17) 0.0443(7) Uani 1 1 d . . .
O8 O 0.77162(14) 0.00966(17) 1.03871(15) 0.0367(6) Uani 1 1 d . . .
N6 N 1.03939(16) 0.27118(19) 0.92655(18) 0.0297(7) Uani 1 1 d . . .
O12 O 0.70488(14) 0.1525(2) 0.66935(14) 0.0461(7) Uani 1 1 d . . .
C17 C 0.4825(2) 0.7830(3) 1.4165(2) 0.0290(8) Uani 1 1 d . . .
C30 C 0.99084(19) 0.4326(2) 0.9323(2) 0.0235(7) Uani 1 1 d . . .
N4 N 0.37682(15) 0.63037(19) 1.56315(16) 0.0244(6) Uani 1 1 d . . .
N3 N 0.52609(15) 0.73999(19) 1.35248(16) 0.0259(6) Uani 1 1 d . . .
O11 O 0.73890(15) 0.20841(17) 0.80655(14) 0.0421(6) Uani 1 1 d . . .
N5 N 0.85813(15) 0.05671(18) 0.89580(16) 0.0223(6) Uani 1 1 d . . .
N7 N 0.73286(16) -0.0707(2) 1.0122(2) 0.0322(7) Uani 1 1 d . . .
C9 C 0.68936(18) 0.6463(2) 1.16667(18) 0.0189(7) Uani 1 1 d . . .
O9 O 0.73213(14) -0.13988(18) 1.06572(16) 0.0437(7) Uani 1 1 d . . .
C7 C 0.64023(19) 0.5297(2) 1.05338(19) 0.0199(7) Uani 1 1 d . . .
C1 C 0.8491(2) 0.2200(3) 1.0767(2) 0.0255(8) Uani 1 1 d . . .
C4 C 0.79634(17) 0.4069(2) 1.02007(19) 0.0199(7) Uani 1 1 d . . .
C12 C 0.55433(18) 0.6550(2) 1.23270(18) 0.0203(7) Uani 1 1 d . . .
C29 C 0.9938(2) 0.3447(3) 0.8731(2) 0.0290(8) Uani 1 1 d . . .
O10 O 0.69845(14) 0.05714(19) 0.78309(15) 0.0404(6) Uani 1 1 d . . .
C33 C 0.95151(19) 0.5238(3) 0.9121(2) 0.0262(8) Uani 1 1 d . . .
C14 C 0.69222(19) 0.7100(2) 1.24009(19) 0.0221(7) Uani 1 1 d . . .
C23 C 0.8683(2) -0.0345(2) 0.8638(2) 0.0281(8) Uani 1 1 d . . .
C2 C 0.8830(2) 0.3013(3) 1.1266(2) 0.0288(8) Uani 1 1 d . . .
O7 O 0.69692(15) -0.07331(19) 0.93173(16) 0.0474(7) Uani 1 1 d . . .
C32 C 1.0698(2) 0.3059(3) 1.0134(2) 0.0302(8) Uani 1 1 d . . .
C10 C 0.75437(18) 0.6207(2) 1.11969(19) 0.0192(7) Uani 1 1 d . . .
C27 C 0.9195(2) 0.1211(2) 0.9040(2) 0.0265(8) Uani 1 1 d . . .
C18 C 0.47000(19) 0.7084(2) 1.48704(19) 0.0237(7) Uani 1 1 d . . .
C15 C 0.4914(2) 0.6732(3) 1.2841(2) 0.0291(8) Uani 1 1 d . . .
C22 C 0.3937(2) 0.6896(3) 1.4988(2) 0.0244(8) Uani 1 1 d . . .
C25 C 0.9990(2) 0.0060(3) 0.8456(2) 0.0298(8) Uani 1 1 d . . .
C16 C 0.60348(19) 0.7684(2) 1.3484(2) 0.0236(7) Uani 1 1 d . . .
C5 C 0.76694(19) 0.3211(2) 0.9743(2) 0.0204(7) Uani 1 1 d . . .
C6 C 0.7614(2) 0.5079(3) 0.9891(2) 0.0238(7) Uani 1 1 d . . .
C28 C 1.0596(2) 0.1748(3) 0.8928(3) 0.0374(9) Uani 1 1 d . . .
C8 C 0.62101(17) 0.5906(2) 1.12772(17) 0.0180(6) Uani 1 1 d . . .
C26 C 0.99097(18) 0.1000(2) 0.8809(2) 0.0254(7) Uani 1 1 d . . .
C13 C 0.62166(18) 0.7110(2) 1.27098(18) 0.0204(7) Uani 1 1 d . . .
C20 C 0.5183(2) 0.5980(3) 1.6097(2) 0.0359(9) Uani 1 1 d . . .
C24 C 0.9374(2) -0.0619(3) 0.8372(2) 0.0336(9) Uani 1 1 d . . .
C31 C 1.03701(18) 0.4097(2) 1.0168(2) 0.0245(7) Uani 1 1 d . . .
C21 C 0.4399(2) 0.5859(3) 1.6178(2) 0.0314(8) Uani 1 1 d . . .
C11 C 0.55062(19) 0.5929(3) 1.15860(19) 0.0228(7) Uani 1 1 d . . .
C19 C 0.5338(2) 0.6615(3) 1.5439(2) 0.0319(8) Uani 1 1 d . . .
C3 C 0.85658(19) 0.3967(3) 1.0985(2) 0.0254(7) Uani 1 1 d . . .
O13 O 0.81127(18) -0.0458(2) 1.23760(18) 0.0475(8) Uani 0.80 1 d P . .
C34 C 0.7658(3) 0.0426(4) 1.2491(3) 0.0490(14) Uani 0.80 1 d P . .
H1 H 0.7257(17) 0.324(2) 0.9259(18) 0.015(8) Uiso 1 1 d . . .
H2 H 0.4294(16) 0.546(2) 1.6696(18) 0.022(8) Uiso 1 1 d . . .
H3 H 0.7405(18) 0.750(2) 1.2683(18) 0.023(8) Uiso 1 1 d . . .
H4 H 0.8758(18) 0.458(2) 1.1347(19) 0.026(8) Uiso 1 1 d . . .
H5 H 0.3535(18) 0.717(2) 1.4638(18) 0.016(8) Uiso 1 1 d . . .
H6 H 0.9147(18) 0.185(2) 0.9282(19) 0.029(9) Uiso 1 1 d . . .
H7 H 0.8012(19) 0.558(2) 0.9839(18) 0.028(9) Uiso 1 1 d . . .
H8 H 0.9184(18) 0.541(2) 0.854(2) 0.029(9) Uiso 1 1 d . . .
H9 H 0.4359(19) 0.809(2) 1.3844(19) 0.028(9) Uiso 1 1 d . . .
H10 H 0.8630(17) 0.155(2) 1.0930(18) 0.020(8) Uiso 1 1 d . . .
H11 H 0.7233(19) 0.496(2) 0.939(2) 0.031(9) Uiso 1 1 d . . .
H12 H 1.078(2) 0.186(2) 0.835(2) 0.043(10) Uiso 1 1 d . . .
H13 H 0.8262(18) -0.076(2) 0.8572(18) 0.024(9) Uiso 1 1 d . . .
H14 H 0.5895(18) 0.670(2) 1.5346(17) 0.025(8) Uiso 1 1 d . . .
H15 H 1.040(2) -0.012(2) 0.826(2) 0.041(10) Uiso 1 1 d . . .
H16 H 0.918(2) 0.294(3) 1.175(2) 0.043(11) Uiso 1 1 d . . .
H17 H 0.940(2) -0.126(3) 0.810(2) 0.041(10) Uiso 1 1 d . . .
H18 H 0.506(2) 0.555(2) 1.133(2) 0.038(10) Uiso 1 1 d . . .
H19 H 0.5160(19) 0.845(2) 1.4500(19) 0.035(9) Uiso 1 1 d . . .
H20 H 0.556(2) 0.563(3) 1.648(2) 0.046(11) Uiso 1 1 d . . .
H22 H 1.113(2) 0.152(3) 0.946(3) 0.070(13) Uiso 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 O8 2.127(2) . ?
Co1 N1 2.140(2) . ?
Co1 N4 2.153(2) 2_647 ?
Co1 N5 2.160(2) . ?
Co1 O10 2.159(2) . ?
Co1 O11 2.254(2) . ?
O1 C7 1.203(3) . ?
O5 C29 1.214(4) . ?
N1 C1 1.330(4) . ?
N1 C5 1.351(4) . ?
O2 C10 1.213(3) . ?
O4 C16 1.205(4) . ?
N2 C10 1.385(4) . ?
N2 C7 1.398(4) . ?
N2 C6 1.456(4) . ?
O3 C15 1.204(4) . ?
N8 O12 1.225(3) . ?
N8 O11 1.251(3) . ?
N8 O10 1.269(3) . ?
O6 C32 1.203(4) . ?
O8 N7 1.273(3) . ?
N6 C29 1.394(4) . ?
N6 C32 1.391(4) . ?
N6 C28 1.451(4) . ?
C17 N3 1.471(4) . ?
C17 C18 1.515(4) . ?
C30 C33 1.387(4) . ?
C30 C31 1.385(4) . ?
C30 C29 1.486(4) . ?
N4 C21 1.341(4) . ?
N4 C22 1.341(4) . ?
N4 Co1 2.153(2) 2_657 ?
N3 C16 1.388(4) . ?
N3 C15 1.397(4) . ?
N5 C27 1.336(4) . ?
N5 C23 1.333(4) . ?
N7 O7 1.245(3) . ?
N7 O9 1.233(3) . ?
C9 C8 1.396(4) . ?
C9 C14 1.398(4) . ?
C9 C10 1.490(4) . ?
C7 C8 1.491(4) . ?
C1 C2 1.373(5) . ?
C4 C5 1.373(4) . ?
C4 C3 1.398(4) . ?
C4 C6 1.502(4) . ?
C12 C13 1.383(4) . ?
C12 C11 1.392(4) . ?
C12 C15 1.486(4) . ?
C33 C31 1.382(4) 3_767 ?
C14 C13 1.388(4) . ?
C23 C24 1.380(4) . ?
C2 C3 1.381(5) . ?
C32 C31 1.494(4) . ?
C27 C26 1.372(4) . ?
C18 C19 1.378(4) . ?
C18 C22 1.375(4) . ?
C25 C24 1.369(5) . ?
C25 C26 1.380(4) . ?
C16 C13 1.499(4) . ?
C28 C26 1.515(5) . ?
C8 C11 1.386(4) . ?
C20 C19 1.384(5) . ?
C20 C21 1.379(4) . ?
C31 C33 1.382(4) 3_767 ?
O13 C34 1.440(5) . ?

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
O8 Co1 N1 89.00(9) . . ?
O8 Co1 N4 92.93(9) . 2_647 ?
N1 Co1 N4 92.92(9) . 2_647 ?
O8 Co1 N5 87.57(9) . . ?
N1 Co1 N5 93.70(9) . . ?
N4 Co1 N5 173.37(10) 2_647 . ?
O8 Co1 O10 129.49(10) . . ?
N1 Co1 O10 141.01(9) . . ?
N4 Co1 O10 91.16(9) 2_647 . ?
N5 Co1 O10 83.45(9) . . ?
O8 Co1 O11 168.56(9) . . ?
N1 Co1 O11 83.33(9) . . ?
N4 Co1 O11 95.92(9) 2_647 . ?
N5 Co1 O11 84.48(9) . . ?
O10 Co1 O11 57.68(9) . . ?
C1 N1 C5 117.1(3) . . ?
C1 N1 Co1 123.2(2) . . ?
C5 N1 Co1 119.6(2) . . ?
C10 N2 C7 113.0(2) . . ?
C10 N2 C6 125.0(3) . . ?
C7 N2 C6 122.0(3) . . ?
O12 N8 O11 123.2(3) . . ?
O12 N8 O10 121.4(3) . . ?
O11 N8 O10 115.4(3) . . ?
N7 O8 Co1 101.93(19) . . ?
C29 N6 C32 111.5(3) . . ?
C29 N6 C28 123.8(3) . . ?
C32 N6 C28 124.4(3) . . ?
N3 C17 C18 113.2(3) . . ?
C33 C30 C31 123.0(3) . . ?
C33 C30 C29 129.2(3) . . ?
C31 C30 C29 107.8(3) . . ?
C21 N4 C22 116.1(3) . . ?
C21 N4 Co1 120.1(2) . 2_657 ?
C22 N4 Co1 123.8(2) . 2_657 ?
C16 N3 C15 112.7(2) . . ?
C16 N3 C17 123.5(3) . . ?
C15 N3 C17 123.5(3) . . ?
N8 O11 Co1 91.30(18) . . ?
C27 N5 C23 116.9(3) . . ?
C27 N5 Co1 122.2(2) . . ?
C23 N5 Co1 120.7(2) . . ?
O7 N7 O9 124.0(3) . . ?
O7 N7 O8 116.3(3) . . ?
O9 N7 O8 119.8(3) . . ?
C8 C9 C14 122.6(3) . . ?
C8 C9 C10 108.2(2) . . ?
C14 C9 C10 129.1(3) . . ?
O1 C7 N2 125.0(3) . . ?
O1 C7 C8 129.7(3) . . ?
N2 C7 C8 105.3(2) . . ?
N1 C1 C2 123.6(3) . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 C6 120.6(3) . . ?
C3 C4 C6 121.3(3) . . ?
C13 C12 C11 123.0(3) . . ?
C13 C12 C15 108.6(3) . . ?
C11 C12 C15 128.4(3) . . ?
O5 C29 N6 124.7(3) . . ?
O5 C29 C30 128.8(3) . . ?
N6 C29 C30 106.6(3) . . ?
N8 O10 Co1 95.23(18) . . ?
C31 C33 C30 114.1(3) 3_767 . ?
C13 C14 C9 113.8(3) . . ?
N5 C23 C24 122.7(3) . . ?
C1 C2 C3 118.9(3) . . ?
O6 C32 N6 125.3(3) . . ?
O6 C32 C31 128.6(3) . . ?
N6 C32 C31 106.1(3) . . ?
O2 C10 N2 125.7(2) . . ?
O2 C10 C9 128.8(3) . . ?
N2 C10 C9 105.5(2) . . ?
N5 C27 C26 124.6(3) . . ?
C19 C18 C22 118.0(3) . . ?
C19 C18 C17 121.8(3) . . ?
C22 C18 C17 120.1(3) . . ?
O3 C15 N3 125.4(3) . . ?
O3 C15 C12 129.3(3) . . ?
N3 C15 C12 105.3(3) . . ?
N4 C22 C18 124.7(3) . . ?
C24 C25 C26 119.5(3) . . ?
O4 C16 N3 125.6(3) . . ?
O4 C16 C13 129.0(3) . . ?
N3 C16 C13 105.4(3) . . ?
N1 C5 C4 123.6(3) . . ?
N2 C6 C4 111.7(2) . . ?
N6 C28 C26 112.6(3) . . ?
C9 C8 C11 123.2(3) . . ?
C9 C8 C7 107.9(2) . . ?
C11 C8 C7 128.9(3) . . ?
C25 C26 C27 117.3(3) . . ?
C25 C26 C28 119.9(3) . . ?
C27 C26 C28 122.8(3) . . ?
C12 C13 C14 123.5(3) . . ?
C12 C13 C16 107.9(2) . . ?
C14 C13 C16 128.6(3) . . ?
C19 C20 C21 119.0(3) . . ?
C25 C24 C23 119.1(3) . . ?
C33 C31 C30 122.9(3) 3_767 . ?
C33 C31 C32 129.1(3) 3_767 . ?
C30 C31 C32 108.0(3) . . ?
N4 C21 C20 123.4(3) . . ?
C12 C11 C8 114.0(3) . . ?
C20 C19 C18 118.8(3) . . ?
C2 C3 C4 118.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.066
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1833840'
_audit_update_record             
;
2018-03-30 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C99 H69 Cl15 Co2 N20 O18 S4'
_chemical_formula_weight         2604.59

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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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                   16.4090(8)
_cell_length_b                   27.965(2)
_cell_length_c                   12.6898(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.692(6)
_cell_angle_gamma                90
_cell_volume                     5577.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8985
_cell_measurement_theta_min      2.8246
_cell_measurement_theta_max      29.6982

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_F_000             2640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.806
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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                   ?
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29156
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.831
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9807
_reflns_number_gt                6999
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0187P)²+91.0802P] 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         9807
_refine_ls_number_parameters     743
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.1352
_refine_ls_wR_factor_ref         0.2735
_refine_ls_wR_factor_gt          0.2592
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.010
_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 0.26509(8) 0.39292(5) 0.46953(10) 0.0357(3) Uani 1 1 d . . . . .
Cl4 Cl 0.2159(2) 0.48199(14) 0.8890(3) 0.0771(10) Uani 1 1 d . . . . .
Cl6 Cl 0.0426(2) 0.51206(16) 0.7925(3) 0.0908(12) Uani 1 1 d . . . . .
Cl3 Cl 0.4453(2) 0.49632(15) 0.7760(3) 0.0897(12) Uani 1 1 d . . . . .
Cl5 Cl 0.0917(3) 0.41499(15) 0.7764(3) 0.0924(12) Uani 1 1 d . . . . .
Cl1 Cl 0.6176(3) 0.5200(2) 0.8949(6) 0.158(3) Uani 1 1 d . . . . .
Cl2 Cl 0.5863(4) 0.4341(2) 0.7791(4) 0.162(3) Uani 1 1 d . . . . .
O8 O 0.9820(4) 0.3078(3) 0.2418(6) 0.0501(19) Uani 1 1 d . . . . .
O6 O 0.6433(5) 0.3093(3) 0.3410(6) 0.054(2) Uani 1 1 d . . . . .
O7 O 0.8777(4) 0.4151(3) -0.0363(6) 0.0516(19) Uani 1 1 d . . . . .
N8 N 1.1996(5) 0.4134(3) 0.2994(6) 0.0348(18) Uani 1 1 d . . . . .
N1 N -0.6701(4) 0.3726(3) 0.6381(6) 0.0356(19) Uani 1 1 d . . . . .
O2 O -0.4767(4) 0.2424(3) 0.5780(6) 0.058(2) Uani 1 1 d . . . . .
O1 O -0.3583(5) 0.3236(3) 0.8962(6) 0.060(2) Uani 1 1 d . . . . .
N3 N -0.0645(5) 0.2915(3) 0.6229(6) 0.040(2) Uani 1 1 d . . . . .
O4 O -0.1422(5) 0.2494(3) 0.4718(6) 0.062(2) Uani 1 1 d . . . . .
N4 N 0.1397(5) 0.3852(3) 0.4963(6) 0.0367(19) Uani 1 1 d . . . . .
N10 N 0.2617(5) 0.3222(3) 0.4223(6) 0.0350(18) Uani 1 1 d . . . . .
O5 O 0.5401(5) 0.4127(4) 0.0577(6) 0.067(2) Uani 1 1 d . . . . .
N2 N -0.4387(5) 0.2851(3) 0.7397(6) 0.039(2) Uani 1 1 d . . . . .
N7 N 0.9493(5) 0.3618(3) 0.0965(6) 0.0382(19) Uani 1 1 d . . . . .
N9 N 0.2668(5) 0.4643(3) 0.5176(7) 0.043(2) Uani 1 1 d . . . . .
N5 N 0.3872(5) 0.4025(3) 0.4372(6) 0.040(2) Uani 1 1 d . . . . .
O3 O -0.0240(4) 0.3304(3) 0.7891(6) 0.062(2) Uani 1 1 d . . . . .
N6 N 0.5751(5) 0.3638(3) 0.2101(7) 0.046(2) Uani 1 1 d . . . . .
C22 C -0.6163(5) 0.3356(4) 0.6583(7) 0.037(2) Uani 1 1 d . . . . .
H22 H -0.6089 0.3188 0.5984 0.044 Uiso 1 1 calc R U . . .
C32 C 0.8440(5) 0.3486(3) 0.1812(7) 0.033(2) Uani 1 1 d . . . . .
C35 C 0.8135(6) 0.3799(4) 0.0965(7) 0.036(2) Uani 1 1 d . . . . .
C33 C 0.9333(6) 0.3358(4) 0.1823(8) 0.043(2) Uani 1 1 d . . . . .
C34 C 0.8807(6) 0.3892(4) 0.0396(8) 0.041(2) Uani 1 1 d . . . . .
C12 C -0.4258(6) 0.2648(4) 0.6446(7) 0.039(2) Uani 1 1 d . . . . .
C31 C 0.7964(6) 0.3312(3) 0.2468(7) 0.038(2) Uani 1 1 d . . . . .
H31 H 0.8178 0.3099 0.3042 0.046 Uiso 1 1 calc R U . . .
C27 C 0.4020(5) 0.3813(4) 0.3508(7) 0.037(2) Uani 1 1 d . . . . .
H27 H 0.3592 0.3630 0.3045 0.044 Uiso 1 1 calc R U . . .
C5 C 0.1165(6) 0.3457(4) 0.5389(7) 0.034(2) Uani 1 1 d . . . . .
H5 H 0.1575 0.3221 0.5643 0.041 Uiso 1 1 calc R U . . .
C30 C 0.7141(6) 0.3486(3) 0.2192(7) 0.036(2) Uani 1 1 d . . . . .
C29 C 0.6429(6) 0.3369(4) 0.2693(8) 0.041(2) Uani 1 1 d . . . . .
C8 C -0.1688(6) 0.3020(4) 0.7086(8) 0.042(2) Uani 1 1 d . . . . .
C41 C 1.0925(6) 0.3950(4) 0.1308(7) 0.037(2) Uani 1 1 d . . . . .
C3 C 0.0354(6) 0.3371(4) 0.5479(7) 0.035(2) Uani 1 1 d . . . . .
C15 C -0.2045(6) 0.2777(4) 0.6120(7) 0.040(2) Uani 1 1 d . . . . .
C14 C -0.2894(6) 0.2637(4) 0.5798(7) 0.040(2) Uani 1 1 d . . . . .
H14 H -0.3136 0.2471 0.5148 0.048 Uiso 1 1 calc R U . . .
C37 C 0.6814(6) 0.3801(4) 0.1342(7) 0.035(2) Uani 1 1 d . . . . .
C13 C -0.3350(6) 0.2762(4) 0.6517(7) 0.040(2) Uani 1 1 d . . . . .
C44 C 1.2113(6) 0.4543(4) 0.2582(8) 0.044(3) Uani 1 1 d . . . . .
H44 H 1.2527 0.4746 0.3008 0.052 Uiso 1 1 calc R U . . .
C16 C -0.1371(6) 0.2705(4) 0.5564(8) 0.042(2) Uani 1 1 d . . . . .
C18 C -0.5715(6) 0.3208(4) 0.7608(8) 0.039(2) Uani 1 1 d . . . . .
C10 C -0.2997(6) 0.3014(4) 0.7479(7) 0.040(2) Uani 1 1 d . . . . .
C39 C 1.0287(6) 0.3591(4) 0.0673(8) 0.041(2) Uani 1 1 d . . . . .
H39A H 1.0175 0.3650 -0.0109 0.049 Uiso 1 1 calc R U . . .
H39B H 1.0522 0.3272 0.0825 0.049 Uiso 1 1 calc R U . . .
C40 C 1.1421(5) 0.3836(4) 0.2370(7) 0.034(2) Uani 1 1 d . . . . .
H40 H 1.1346 0.3539 0.2657 0.041 Uiso 1 1 calc R U . . .
C11 C -0.3644(6) 0.3062(4) 0.8077(8) 0.042(3) Uani 1 1 d . . . . .
C6 C 0.0183(6) 0.2912(4) 0.5994(9) 0.044(3) Uani 1 1 d . . . . .
H6A H 0.0196 0.2649 0.5501 0.053 Uiso 1 1 calc R U . . .
H6B H 0.0630 0.2859 0.6673 0.053 Uiso 1 1 calc R U . . .
C17 C -0.5148(6) 0.2771(4) 0.7760(8) 0.043(3) Uani 1 1 d . . . . .
H17A H -0.4975 0.2682 0.8531 0.052 Uiso 1 1 calc R U . . .
H17B H -0.5470 0.2507 0.7347 0.052 Uiso 1 1 calc R U . . .
C1 C 0.0800(6) 0.4187(4) 0.4603(8) 0.046(3) Uani 1 1 d . . . . .
H1 H 0.0948 0.4468 0.4311 0.055 Uiso 1 1 calc R U . . .
C26 C 0.4808(6) 0.3856(4) 0.3270(7) 0.039(2) Uani 1 1 d . . . . .
C42 C 1.1055(6) 0.4390(4) 0.0899(8) 0.046(3) Uani 1 1 d . . . . .
H42 H 1.0738 0.4480 0.0195 0.055 Uiso 1 1 calc R U . . .
C36 C 0.7295(6) 0.3974(4) 0.0680(8) 0.041(2) Uani 1 1 d . . . . .
H36 H 0.7080 0.4185 0.0101 0.049 Uiso 1 1 calc R U . . .
C7 C -0.0772(6) 0.3113(4) 0.7187(8) 0.042(2) Uani 1 1 d . . . . .
C43 C 1.1654(7) 0.4696(4) 0.1535(8) 0.047(3) Uani 1 1 d . . . . .
H43 H 1.1749 0.4996 0.1274 0.056 Uiso 1 1 calc R U . . .
C38 C 0.5913(6) 0.3894(4) 0.1245(8) 0.046(3) Uani 1 1 d . . . . .
C0AA C -0.2156(6) 0.3141(4) 0.7794(8) 0.048(3) Uani 1 1 d . . . . .
H0AA H -0.1912 0.3301 0.8452 0.058 Uiso 1 1 calc R U . . .
C2 C -0.0240(6) 0.3720(4) 0.5094(8) 0.043(3) Uani 1 1 d . . . . .
H2 H -0.0793 0.3678 0.5134 0.052 Uiso 1 1 calc R U . . .
C23 C 0.4485(7) 0.4285(4) 0.5040(9) 0.053(3) Uani 1 1 d . . . . .
H23 H 0.4380 0.4437 0.5639 0.064 Uiso 1 1 calc R U . . .
C4 C -0.0026(6) 0.4134(4) 0.4646(9) 0.051(3) Uani 1 1 d . . . . .
H4 H -0.0429 0.4371 0.4379 0.061 Uiso 1 1 calc R U . . .
C25 C 0.5425(7) 0.4125(4) 0.3967(9) 0.052(3) Uani 1 1 d . . . . .
H25 H 0.5948 0.4164 0.3828 0.062 Uiso 1 1 calc R U . . .
C21 C -0.6798(6) 0.3963(4) 0.7250(8) 0.049(3) Uani 1 1 d . . . . .
H21 H -0.7165 0.4224 0.7135 0.059 Uiso 1 1 calc R U . . .
C19 C -0.5829(7) 0.3449(4) 0.8496(8) 0.052(3) Uani 1 1 d . . . . .
H19 H -0.5545 0.3353 0.9209 0.062 Uiso 1 1 calc R U . . .
C24 C 0.5283(7) 0.4337(5) 0.4865(10) 0.063(4) Uani 1 1 d . . . . .
H24 H 0.5709 0.4513 0.5352 0.076 Uiso 1 1 calc R U . . .
C28 C 0.4898(6) 0.3599(5) 0.2251(9) 0.054(3) Uani 1 1 d . . . . .
H28A H 0.4764 0.3263 0.2300 0.064 Uiso 1 1 calc R U . . .
H28B H 0.4486 0.3730 0.1607 0.064 Uiso 1 1 calc R U . . .
C20 C -0.6369(8) 0.3833(5) 0.8315(9) 0.063(3) Uani 1 1 d . . . . .
H20 H -0.6447 0.4005 0.8906 0.076 Uiso 1 1 calc R U . . .
C48 C 0.1241(8) 0.4734(5) 0.7782(11) 0.068(4) Uani 1 1 d . . . . .
H48 H 0.1371 0.4807 0.7092 0.082 Uiso 1 1 calc R U . . .
C47 C 0.5467(8) 0.4739(5) 0.8500(11) 0.075(4) Uani 1 1 d . . . . .
H47 H 0.5400 0.4576 0.9153 0.090 Uiso 1 1 calc R U . . .
Cl9 Cl 0.2760(7) 0.1383(5) 0.5479(9) 0.152(4) Uani 0.5 1 d D U P A 2
Cl7 Cl 0.2622(8) 0.2267(5) 0.6386(10) 0.162(5) Uani 0.5 1 d D U P A 2
Cl8 Cl 0.1514(9) 0.2034(6) 0.4281(11) 0.197(6) Uani 0.5 1 d D U P A 2
C49 C 0.2506(17) 0.1956(8) 0.5208(19) 0.133(12) Uani 0.5 1 d D U P A 2
H49 H 0.2920 0.2087 0.4862 0.160 Uiso 0.5 1 calc R U P A 2
S2A S 0.2297(8) 0.2274(4) 0.3404(10) 0.128(3) Uani 0.5 1 d . U P B 1
S2 S 0.2604(8) 0.2514(4) 0.2677(11) 0.128(3) Uani 0.5 1 d . U P C 2
C46 C 0.2616(15) 0.2940(10) 0.360(2) 0.045(6) Uani 0.5 1 d . U P C 2
C46A C 0.2444(16) 0.2838(10) 0.394(2) 0.049(7) Uani 0.5 1 d . U P B 1
S1 S 0.2396(2) 0.54593(12) 0.6302(3) 0.0631(9) Uani 1 1 d . . . . .
C45 C 0.2546(6) 0.4996(4) 0.5589(9) 0.047(3) Uani 1 1 d . . . . .
O9 O 0.2126(10) 0.6041(7) 0.4352(17) 0.195(7) Uani 1 1 d . U . . .
H9 H 0.2387 0.5866 0.5014 0.292 Uiso 1 1 d R U . . .
C50 C 0.1816(17) 0.5782(8) 0.3353(18) 0.170(11) Uani 1 1 d . . . . .
H50A H 0.1419 0.5977 0.2823 0.254 Uiso 1 1 calc R U . . .
H50B H 0.1537 0.5496 0.3486 0.254 Uiso 1 1 calc R U . . .
H50C H 0.2283 0.5699 0.3074 0.254 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 N10 2.063(9) . ?
Co1 N9 2.086(10) . ?
Co1 N1 2.173(7) 1_655 ?
Co1 N5 2.174(7) . ?
Co1 N4 2.190(7) . ?
Co1 N8 2.193(7) 1_455 ?
Cl4 C48 1.757(13) . ?
Cl6 C48 1.769(13) . ?
Cl3 C47 1.773(13) . ?
Cl5 C48 1.717(14) . ?
Cl1 C47 1.720(14) . ?
Cl2 C47 1.676(15) . ?
O8 C33 1.214(12) . ?
O6 C29 1.191(12) . ?
O7 C34 1.196(11) . ?
N8 C44 1.295(13) . ?
N8 C40 1.334(12) . ?
N8 Co1 2.193(7) 1_655 ?
N1 C21 1.334(12) . ?
N1 C22 1.338(12) . ?
N1 Co1 2.173(7) 1_455 ?
O2 C12 1.183(12) . ?
O1 C11 1.201(12) . ?
N3 C16 1.377(13) . ?
N3 C7 1.405(12) . ?
N3 C6 1.472(11) . ?
O4 C16 1.207(12) . ?
N4 C5 1.332(12) . ?
N4 C1 1.339(12) . ?
N10 C46 1.11(3) . ?
N10 C46A 1.14(3) . ?
O5 C38 1.200(12) . ?
N2 C12 1.403(12) . ?
N2 C11 1.406(13) . ?
N2 C17 1.468(12) . ?
N7 C34 1.381(13) . ?
N7 C33 1.395(13) . ?
N7 C39 1.455(11) . ?
N9 C45 1.161(13) . ?
N5 C27 1.329(12) . ?
N5 C23 1.331(13) . ?
O3 C7 1.182(12) . ?
N6 C29 1.374(13) . ?
N6 C38 1.388(13) . ?
N6 C28 1.470(12) . ?
C22 C18 1.361(13) . ?
C22 H22 0.9300 . ?
C32 C35 1.365(13) . ?
C32 C31 1.383(12) . ?
C32 C33 1.505(13) . ?
C35 C36 1.407(13) . ?
C35 C34 1.504(12) . ?
C12 C13 1.501(13) . ?
C31 C30 1.381(13) . ?
C31 H31 0.9300 . ?
C27 C26 1.415(12) . ?
C27 H27 0.9300 . ?
C5 C3 1.388(12) . ?
C5 H5 0.9300 . ?
C30 C37 1.376(13) . ?
C30 C29 1.517(13) . ?
C8 C15 1.375(14) . ?
C8 C0AA 1.381(14) . ?
C8 C7 1.495(13) . ?
C41 C42 1.375(14) . ?
C41 C40 1.396(12) . ?
C41 C39 1.507(14) . ?
C3 C2 1.366(13) . ?
C3 C6 1.504(14) . ?
C15 C14 1.392(13) . ?
C15 C16 1.487(13) . ?
C14 C13 1.380(13) . ?
C14 H14 0.9300 . ?
C37 C36 1.394(12) . ?
C37 C38 1.473(13) . ?
C13 C10 1.384(13) . ?
C44 C43 1.393(14) . ?
C44 H44 0.9300 . ?
C18 C19 1.370(14) . ?
C18 C17 1.515(14) . ?
C10 C0AA 1.369(13) . ?
C10 C11 1.479(13) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C1 C4 1.381(13) . ?
C1 H1 0.9300 . ?
C26 C25 1.363(14) . ?
C26 C28 1.524(13) . ?
C42 C43 1.377(15) . ?
C42 H42 0.9300 . ?
C36 H36 0.9300 . ?
C43 H43 0.9300 . ?
C0AA H0AA 0.9300 . ?
C2 C4 1.377(15) . ?
C2 H2 0.9300 . ?
C23 C24 1.395(14) . ?
C23 H23 0.9300 . ?
C4 H4 0.9300 . ?
C25 C24 1.363(15) . ?
C25 H25 0.9300 . ?
C21 C20 1.381(14) . ?
C21 H21 0.9300 . ?
C19 C20 1.369(15) . ?
C19 H19 0.9300 . ?
C24 H24 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C20 H20 0.9300 . ?
C48 H48 0.9800 . ?
C47 H47 0.9800 . ?
Cl9 C49 1.666(18) . ?
Cl7 C49 1.692(18) . ?
Cl7 S2 1.758(18) 4_566 ?
Cl8 C49 1.726(18) . ?
C49 H49 0.9800 . ?
S2A C46A 1.71(3) . ?
S2 C46 1.67(3) . ?
S2 Cl7 1.758(18) 4_565 ?
S1 C45 1.638(12) . ?
O9 C50 1.42(2) . ?
O9 H9 0.9601 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?

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
N10 Co1 N9 179.2(3) . . ?
N10 Co1 N1 90.0(3) . 1_655 ?
N9 Co1 N1 90.0(3) . 1_655 ?
N10 Co1 N5 90.7(3) . . ?
N9 Co1 N5 90.1(3) . . ?
N1 Co1 N5 90.1(3) 1_655 . ?
N10 Co1 N4 90.1(3) . . ?
N9 Co1 N4 89.1(3) . . ?
N1 Co1 N4 92.1(3) 1_655 . ?
N5 Co1 N4 177.7(3) . . ?
N10 Co1 N8 90.0(3) . 1_455 ?
N9 Co1 N8 90.0(3) . 1_455 ?
N1 Co1 N8 180.0(4) 1_655 1_455 ?
N5 Co1 N8 90.0(3) . 1_455 ?
N4 Co1 N8 87.8(3) . 1_455 ?
C44 N8 C40 118.2(8) . . ?
C44 N8 Co1 122.7(7) . 1_655 ?
C40 N8 Co1 119.0(6) . 1_655 ?
C21 N1 C22 117.0(8) . . ?
C21 N1 Co1 122.9(6) . 1_455 ?
C22 N1 Co1 120.0(6) . 1_455 ?
C16 N3 C7 112.4(8) . . ?
C16 N3 C6 124.0(9) . . ?
C7 N3 C6 123.5(8) . . ?
C5 N4 C1 116.9(8) . . ?
C5 N4 Co1 122.4(6) . . ?
C1 N4 Co1 120.3(7) . . ?
C46 N10 Co1 151.3(16) . . ?
C46A N10 Co1 167.5(15) . . ?
C12 N2 C11 112.3(8) . . ?
C12 N2 C17 124.1(8) . . ?
C11 N2 C17 122.5(8) . . ?
C34 N7 C33 112.9(8) . . ?
C34 N7 C39 123.4(8) . . ?
C33 N7 C39 123.7(8) . . ?
C45 N9 Co1 162.9(9) . . ?
C27 N5 C23 119.0(8) . . ?
C27 N5 Co1 119.8(6) . . ?
C23 N5 Co1 121.2(7) . . ?
C29 N6 C38 113.8(8) . . ?
C29 N6 C28 122.7(9) . . ?
C38 N6 C28 122.8(9) . . ?
N1 C22 C18 124.3(9) . . ?
N1 C22 H22 117.8 . . ?
C18 C22 H22 117.8 . . ?
C35 C32 C31 123.8(9) . . ?
C35 C32 C33 107.2(8) . . ?
C31 C32 C33 128.9(9) . . ?
C32 C35 C36 122.4(8) . . ?
C32 C35 C34 109.5(8) . . ?
C36 C35 C34 128.0(9) . . ?
O8 C33 N7 125.7(9) . . ?
O8 C33 C32 128.6(9) . . ?
N7 C33 C32 105.7(8) . . ?
O7 C34 N7 126.6(9) . . ?
O7 C34 C35 128.6(9) . . ?
N7 C34 C35 104.7(8) . . ?
O2 C12 N2 125.3(9) . . ?
O2 C12 C13 129.8(9) . . ?
N2 C12 C13 104.8(8) . . ?
C30 C31 C32 113.8(9) . . ?
C30 C31 H31 123.1 . . ?
C32 C31 H31 123.1 . . ?
N5 C27 C26 122.2(8) . . ?
N5 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
N4 C5 C3 124.6(9) . . ?
N4 C5 H5 117.7 . . ?
C3 C5 H5 117.7 . . ?
C37 C30 C31 123.8(8) . . ?
C37 C30 C29 107.0(9) . . ?
C31 C30 C29 129.2(9) . . ?
O6 C29 N6 126.7(10) . . ?
O6 C29 C30 128.5(10) . . ?
N6 C29 C30 104.7(9) . . ?
C15 C8 C0AA 121.8(9) . . ?
C15 C8 C7 108.8(9) . . ?
C0AA C8 C7 129.4(9) . . ?
C42 C41 C40 117.2(9) . . ?
C42 C41 C39 123.6(9) . . ?
C40 C41 C39 119.2(9) . . ?
C2 C3 C5 116.8(9) . . ?
C2 C3 C6 124.2(8) . . ?
C5 C3 C6 119.1(8) . . ?
C8 C15 C14 122.4(9) . . ?
C8 C15 C16 107.8(9) . . ?
C14 C15 C16 129.8(9) . . ?
C13 C14 C15 114.9(9) . . ?
C13 C14 H14 122.6 . . ?
C15 C14 H14 122.6 . . ?
C30 C37 C36 122.3(9) . . ?
C30 C37 C38 109.6(8) . . ?
C36 C37 C38 128.1(9) . . ?
C14 C13 C10 122.9(9) . . ?
C14 C13 C12 128.6(9) . . ?
C10 C13 C12 108.5(8) . . ?
N8 C44 C43 123.7(10) . . ?
N8 C44 H44 118.2 . . ?
C43 C44 H44 118.2 . . ?
O4 C16 N3 125.5(9) . . ?
O4 C16 C15 128.2(10) . . ?
N3 C16 C15 106.3(9) . . ?
C22 C18 C19 118.2(10) . . ?
C22 C18 C17 120.6(9) . . ?
C19 C18 C17 121.1(9) . . ?
C0AA C10 C13 121.4(9) . . ?
C0AA C10 C11 129.7(9) . . ?
C13 C10 C11 108.7(9) . . ?
N7 C39 C41 111.4(8) . . ?
N7 C39 H39A 109.4 . . ?
C41 C39 H39A 109.4 . . ?
N7 C39 H39B 109.4 . . ?
C41 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
N8 C40 C41 123.2(9) . . ?
N8 C40 H40 118.4 . . ?
C41 C40 H40 118.4 . . ?
O1 C11 N2 124.7(9) . . ?
O1 C11 C10 129.7(10) . . ?
N2 C11 C10 105.6(8) . . ?
N3 C6 C3 112.5(8) . . ?
N3 C6 H6A 109.1 . . ?
C3 C6 H6A 109.1 . . ?
N3 C6 H6B 109.1 . . ?
C3 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N2 C17 C18 112.6(8) . . ?
N2 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
N2 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
N4 C1 C4 122.7(10) . . ?
N4 C1 H1 118.6 . . ?
C4 C1 H1 118.6 . . ?
C25 C26 C27 117.6(9) . . ?
C25 C26 C28 125.2(9) . . ?
C27 C26 C28 117.3(8) . . ?
C41 C42 C43 119.8(9) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C37 C36 C35 114.0(9) . . ?
C37 C36 H36 123.0 . . ?
C35 C36 H36 123.0 . . ?
O3 C7 N3 124.9(9) . . ?
O3 C7 C8 130.5(10) . . ?
N3 C7 C8 104.6(8) . . ?
C42 C43 C44 117.9(10) . . ?
C42 C43 H43 121.1 . . ?
C44 C43 H43 121.1 . . ?
O5 C38 N6 125.6(9) . . ?
O5 C38 C37 129.6(9) . . ?
N6 C38 C37 104.8(9) . . ?
C10 C0AA C8 116.7(9) . . ?
C10 C0AA H0AA 121.7 . . ?
C8 C0AA H0AA 121.7 . . ?
C3 C2 C4 120.5(9) . . ?
C3 C2 H2 119.8 . . ?
C4 C2 H2 119.8 . . ?
N5 C23 C24 121.9(10) . . ?
N5 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C2 C4 C1 118.5(9) . . ?
C2 C4 H4 120.8 . . ?
C1 C4 H4 120.8 . . ?
C24 C25 C26 120.6(10) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
N1 C21 C20 122.0(10) . . ?
N1 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C20 C19 C18 118.8(9) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C25 C24 C23 118.8(10) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
N6 C28 C26 113.7(8) . . ?
N6 C28 H28A 108.8 . . ?
C26 C28 H28A 108.8 . . ?
N6 C28 H28B 108.8 . . ?
C26 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C19 C20 C21 119.6(10) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
Cl5 C48 Cl4 109.4(7) . . ?
Cl5 C48 Cl6 110.0(7) . . ?
Cl4 C48 Cl6 109.6(7) . . ?
Cl5 C48 H48 109.3 . . ?
Cl4 C48 H48 109.3 . . ?
Cl6 C48 H48 109.3 . . ?
Cl2 C47 Cl1 110.2(8) . . ?
Cl2 C47 Cl3 113.6(8) . . ?
Cl1 C47 Cl3 110.7(8) . . ?
Cl2 C47 H47 107.4 . . ?
Cl1 C47 H47 107.4 . . ?
Cl3 C47 H47 107.4 . . ?
C49 Cl7 S2 167.2(15) . 4_566 ?
Cl9 C49 Cl7 110.7(14) . . ?
Cl9 C49 Cl8 113.2(15) . . ?
Cl7 C49 Cl8 112.5(14) . . ?
Cl9 C49 H49 106.7 . . ?
Cl7 C49 H49 106.7 . . ?
Cl8 C49 H49 106.7 . . ?
C46 S2 Cl7 113.9(13) . 4_565 ?
N10 C46 S2 179(3) . . ?
N10 C46A S2A 171(3) . . ?
N9 C45 S1 173.5(11) . . ?
C50 O9 H9 118.5 . . ?
O9 C50 H50A 109.5 . . ?
O9 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O9 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_refine_diff_density_max         1.410
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.136

