# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1542156'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-06-26 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            'C78 H74 Cl0 Co3 N12 O26'
_chemical_formula_weight         1772.28

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.1876(5)
_cell_length_b                   10.6755(5)
_cell_length_c                   17.3180(8)
_cell_angle_alpha                84.5680(10)
_cell_angle_beta                 87.8930(10)
_cell_angle_gamma                79.8920(10)
_cell_volume                     1845.52(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5229
_cell_measurement_theta_min      1.181
_cell_measurement_theta_max      28.256

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             915
_exptl_transmission_factor_min   0.994
_exptl_transmission_factor_max   0.999
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.761
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13758
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.181
_diffrn_reflns_theta_max         28.256
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9095
_reflns_number_gt                7278
_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       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_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)+(0.0688P)²+1.2021P] 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         9095
_refine_ls_number_parameters     538
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_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 -0.5000 0.5000 0.5000 0.01953(10) Uani 1 2 d S . P . .
O1 O -0.45988(15) 0.68173(14) 0.48771(9) 0.0254(3) Uani 1 1 d . . . . .
N1 N -0.47731(18) 0.48574(18) 0.62606(11) 0.0244(4) Uani 1 1 d . . . . .
C1 C -0.3612(2) 0.7333(2) 0.46429(12) 0.0201(4) Uani 1 1 d . . . . .
O1W O 0.04118(19) 1.2167(2) 0.47137(11) 0.0435(5) Uani 1 1 d . . . . .
H1WA H 0.0934 1.2514 0.4963 0.052 Uiso 1 1 d R U . . .
H1WB H -0.0066 1.1797 0.5043 0.052 Uiso 1 1 d R U . . .
Co2 Co 0.04424(3) 1.20476(3) 0.35171(2) 0.02246(9) Uani 1 1 d . . . . .
O2 O -0.24145(15) 0.67766(15) 0.46557(10) 0.0284(3) Uani 1 1 d . . . . .
N2 N -0.3091(2) 0.4848(2) 0.89960(11) 0.0297(4) Uani 1 1 d . . . . .
H2A H -0.2475 0.4336 0.8775 0.036 Uiso 1 1 calc R U . . .
C2 C -0.39462(19) 0.87049(19) 0.43069(11) 0.0187(4) Uani 1 1 d . . . . .
O2W O -0.29229(16) 0.42879(16) 0.47888(11) 0.0333(4) Uani 1 1 d . . . . .
H2WA H -0.2510 0.4915 0.4701 0.040 Uiso 1 1 d R U . . .
H2WB H -0.2766 0.3834 0.4408 0.040 Uiso 1 1 d R U . . .
O3W O 0.3985(9) 0.7602(6) -0.1822(4) 0.251(4) Uani 1 1 d D . . . .
N3 N 0.0664(2) 1.1858(2) 0.22865(12) 0.0292(4) Uani 1 1 d . . . . .
O3 O -0.10766(15) 1.10305(16) 0.36472(10) 0.0300(4) Uani 1 1 d . . . . .
C3 C -0.5277(2) 0.9218(2) 0.41585(12) 0.0211(4) Uani 1 1 d . . . . .
H3A H -0.5927 0.8709 0.4263 0.025 Uiso 1 1 calc R U . . .
O4W O 0.1703(3) 0.8106(3) 0.44603(18) 0.0764(8) Uani 1 1 d . . . . .
H4WA H 0.2323 0.7628 0.4231 0.092 Uiso 1 1 d R U . . .
H4WB H 0.1944 0.8825 0.4479 0.092 Uiso 1 1 d R U . . .
C4 C -0.56469(19) 1.0480(2) 0.38567(12) 0.0202(4) Uani 1 1 d . . . . .
O4 O -0.2658(2) 1.27433(18) 0.35271(15) 0.0515(6) Uani 1 1 d . . . . .
N4 N 0.2497(2) 1.1581(2) -0.04735(13) 0.0356(5) Uani 1 1 d . . . . .
H4A H 0.2847 1.2205 -0.0341 0.043 Uiso 1 1 calc R U . . .
O5 O -0.74660(15) 1.21973(16) 0.36073(10) 0.0299(4) Uani 1 1 d . . . . .
N5 N 0.8989(2) 1.15433(19) -0.25412(12) 0.0320(4) Uani 1 1 d . . . . .
H5A H 0.8621 1.1091 -0.2826 0.038 Uiso 1 1 calc R U . . .
C5 C -0.7090(2) 1.1008(2) 0.37091(13) 0.0240(4) Uani 1 1 d . . . . .
O6 O -0.79181(15) 1.02617(16) 0.36742(11) 0.0319(4) Uani 1 1 d . . . . .
C6 C -0.4670(2) 1.1242(2) 0.37058(12) 0.0219(4) Uani 1 1 d . . . . .
H6A H -0.4914 1.2095 0.3520 0.026 Uiso 1 1 calc R U . . .
O7 O -0.35668(17) 0.62465(18) 0.99139(11) 0.0358(4) Uani 1 1 d . . . . .
C7 C -0.3328(2) 1.0732(2) 0.38321(12) 0.0197(4) Uani 1 1 d . . . . .
O8 O 0.2718(2) 0.9934(2) -0.12062(16) 0.0648(7) Uani 1 1 d D . . . .
C8 C -0.2282(2) 1.1573(2) 0.36539(13) 0.0243(4) Uani 1 1 d . . . . .
O9 O 0.88504(18) 1.26572(18) -0.14976(11) 0.0373(4) Uani 1 1 d . . . . .
C9 C -0.2976(2) 0.94651(19) 0.41339(12) 0.0193(4) Uani 1 1 d . . . . .
H9A H -0.2084 0.9124 0.4221 0.023 Uiso 1 1 calc R U . . .
N9 N -0.01146(19) 1.40975(19) 0.33360(12) 0.0281(4) Uani 1 1 d . . . . .
C10 C -0.3840(2) 0.5404(2) 0.65502(14) 0.0311(5) Uani 1 1 d . . . . .
H10A H -0.3272 0.5779 0.6204 0.037 Uiso 1 1 calc R U . . .
C11 C -0.5570(3) 0.4332(2) 0.67776(14) 0.0327(5) Uani 1 1 d . . . . .
H11A H -0.6224 0.3935 0.6593 0.039 Uiso 1 1 calc R U . . .
C12 C -0.5478(2) 0.4345(3) 0.75687(14) 0.0325(5) Uani 1 1 d . . . . .
H12A H -0.6063 0.3969 0.7902 0.039 Uiso 1 1 calc R U . . .
C13 C -0.3670(3) 0.5445(3) 0.73349(15) 0.0345(5) Uani 1 1 d . . . . .
H13A H -0.2991 0.5824 0.7504 0.041 Uiso 1 1 calc R U . . .
C14 C -0.4510(2) 0.4920(2) 0.78666(13) 0.0256(4) Uani 1 1 d . . . . .
C15 C -0.4453(2) 0.5002(3) 0.87272(14) 0.0325(5) Uani 1 1 d . . . . .
H15A H -0.4939 0.5825 0.8855 0.039 Uiso 1 1 calc R U . . .
H15B H -0.4889 0.4345 0.8998 0.039 Uiso 1 1 calc R U . . .
C16 C -0.2766(2) 0.5473(2) 0.95719(13) 0.0264(5) Uani 1 1 d . . . . .
C17 C -0.1327(2) 0.5199(2) 0.97850(13) 0.0262(4) Uani 1 1 d . . . . .
C18 C -0.0311(2) 0.5039(3) 0.92242(14) 0.0318(5) Uani 1 1 d . . . . .
H18A H -0.0519 0.5067 0.8704 0.038 Uiso 1 1 calc R U . . .
C19 C 0.1005(3) 0.4838(3) 0.94420(14) 0.0334(5) Uani 1 1 d . . . . .
H19A H 0.1682 0.4728 0.9066 0.040 Uiso 1 1 calc R U . . .
C20 C -0.0345(2) 1.1730(3) 0.18410(15) 0.0350(5) Uani 1 1 d . . . . .
H20A H -0.1182 1.1725 0.2073 0.042 Uiso 1 1 calc R U . . .
C21 C 0.1865(2) 1.1819(2) 0.19347(14) 0.0310(5) Uani 1 1 d . . . . .
H21A H 0.2581 1.1906 0.2231 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2094(2) 1.1656(2) 0.11584(15) 0.0321(5) Uani 1 1 d . . . . .
H22A H 0.2951 1.1609 0.0946 0.038 Uiso 1 1 calc R U . . .
C23 C -0.0203(2) 1.1607(3) 0.10571(15) 0.0348(5) Uani 1 1 d . . . . .
H23A H -0.0941 1.1553 0.0769 0.042 Uiso 1 1 calc R U . . .
C24 C 0.1041(2) 1.1562(2) 0.06969(14) 0.0291(5) Uani 1 1 d . . . . .
C25 C 0.1191(3) 1.1420(3) -0.01604(16) 0.0389(6) Uani 1 1 d . . . . .
H25A H 0.1032 1.0579 -0.0256 0.047 Uiso 1 1 calc R U . . .
H25B H 0.0519 1.2047 -0.0432 0.047 Uiso 1 1 calc R U . . .
C26 C 0.3178(3) 1.0790(3) -0.09627(16) 0.0366(6) Uani 1 1 d . . . . .
C27 C 0.4539(2) 1.1056(2) -0.12017(15) 0.0314(5) Uani 1 1 d . . . . .
C28 C 0.4971(3) 1.0952(3) -0.19693(15) 0.0360(6) Uani 1 1 d . . . . .
H28A H 0.4432 1.0688 -0.2321 0.043 Uiso 1 1 calc R U . . .
C29 C 0.6202(3) 1.1241(3) -0.22084(15) 0.0337(5) Uani 1 1 d . . . . .
H29A H 0.6475 1.1193 -0.2725 0.040 Uiso 1 1 calc R U . . .
C30 C 0.7038(2) 1.1605(2) -0.16817(14) 0.0274(5) Uani 1 1 d . . . . .
C31 C 0.5377(3) 1.1408(2) -0.06710(15) 0.0325(5) Uani 1 1 d . . . . .
H31A H 0.5099 1.1469 -0.0156 0.039 Uiso 1 1 calc R U . . .
C32 C 0.6615(2) 1.1666(2) -0.09091(14) 0.0307(5) Uani 1 1 d . . . . .
H32A H 0.7175 1.1884 -0.0550 0.037 Uiso 1 1 calc R U . . .
C33 C 0.8360(2) 1.1969(2) -0.19025(14) 0.0279(5) Uani 1 1 d . . . . .
C34 C 1.0308(3) 1.1849(2) -0.27562(17) 0.0356(6) Uani 1 1 d . . . . .
H34A H 1.0669 1.1378 -0.3191 0.043 Uiso 1 1 calc R U . . .
H34B H 1.0901 1.1575 -0.2324 0.043 Uiso 1 1 calc R U . . .
C36 C -0.0907(2) 1.4738(2) 0.27775(15) 0.0331(5) Uani 1 1 d . . . . .
H36A H -0.1411 1.4287 0.2506 0.040 Uiso 1 1 calc R U . . .
C37 C -0.1008(3) 1.6039(2) 0.25865(15) 0.0338(5) Uani 1 1 d . . . . .
H37A H -0.1576 1.6444 0.2196 0.041 Uiso 1 1 calc R U . . .
C38 C -0.0266(2) 1.6737(2) 0.29756(14) 0.0298(5) Uani 1 1 d . . . . .
C39 C 0.0508(3) 1.6085(3) 0.35694(17) 0.0385(6) Uani 1 1 d . . . . .
H39A H 0.1004 1.6518 0.3859 0.046 Uiso 1 1 calc R U . . .
C40 C 0.0550(3) 1.4789(2) 0.37361(16) 0.0354(5) Uani 1 1 d . . . . .
H40A H 0.1067 1.4376 0.4147 0.043 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0420(15) . ?
Co1 O1 2.0420(15) 2_466 ?
Co1 O2W 2.1495(16) 2_466 ?
Co1 O2W 2.1495(16) . ?
Co1 N1 2.1919(19) . ?
Co1 N1 2.1919(19) 2_466 ?
O1 C1 1.265(2) . ?
N1 C10 1.334(3) . ?
N1 C11 1.337(3) . ?
C1 O2 1.259(3) . ?
C1 C2 1.510(3) . ?
O1W Co2 2.0870(19) . ?
Co2 O3 2.0352(15) . ?
Co2 N9 2.158(2) . ?
Co2 N3 2.160(2) . ?
Co2 O5 2.1770(16) 1_655 ?
Co2 O6 2.3057(17) 1_655 ?
N2 C16 1.333(3) . ?
N2 C15 1.457(3) . ?
C2 C9 1.393(3) . ?
C2 C3 1.394(3) . ?
N3 C20 1.341(3) . ?
N3 C21 1.342(3) . ?
O3 C8 1.263(3) . ?
C3 C4 1.391(3) . ?
C4 C6 1.394(3) . ?
C4 C5 1.501(3) . ?
O4 C8 1.242(3) . ?
N4 C26 1.341(3) . ?
N4 C25 1.451(3) . ?
O5 C5 1.258(3) . ?
O5 Co2 2.1770(16) 1_455 ?
N5 C33 1.335(3) . ?
N5 C34 1.464(3) . ?
C5 O6 1.264(3) . ?
O6 Co2 2.3057(17) 1_455 ?
C6 C7 1.398(3) . ?
O7 C16 1.233(3) . ?
C7 C9 1.393(3) . ?
C7 C8 1.515(3) . ?
O8 C26 1.212(3) . ?
O9 C33 1.238(3) . ?
N9 C36 1.339(3) . ?
N9 C40 1.339(3) . ?
C10 C13 1.382(3) . ?
C11 C12 1.378(3) . ?
C12 C14 1.388(3) . ?
C13 C14 1.381(3) . ?
C14 C15 1.505(3) . ?
C16 C17 1.496(3) . ?
C17 C19 1.385(3) 2_567 ?
C17 C18 1.393(3) . ?
C18 C19 1.381(3) . ?
C19 C17 1.385(3) 2_567 ?
C20 C23 1.376(4) . ?
C21 C22 1.378(3) . ?
C22 C24 1.384(3) . ?
C23 C24 1.387(3) . ?
C24 C25 1.506(3) . ?
C26 C27 1.500(3) . ?
C27 C28 1.393(3) . ?
C27 C31 1.397(3) . ?
C28 C29 1.382(4) . ?
C29 C30 1.396(3) . ?
C30 C32 1.395(3) . ?
C30 C33 1.493(3) . ?
C31 C32 1.378(3) . ?
C34 C38 1.515(3) 2_685 ?
C36 C37 1.384(3) . ?
C37 C38 1.383(4) . ?
C38 C39 1.377(4) . ?
C38 C34 1.515(3) 2_685 ?
C39 C40 1.379(4) . ?

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
O1 Co1 O1 180.0 . 2_466 ?
O1 Co1 O2W 90.78(6) . 2_466 ?
O1 Co1 O2W 89.22(6) 2_466 2_466 ?
O1 Co1 O2W 89.22(6) . . ?
O1 Co1 O2W 90.78(6) 2_466 . ?
O2W Co1 O2W 180.0 2_466 . ?
O1 Co1 N1 92.09(7) . . ?
O1 Co1 N1 87.92(7) 2_466 . ?
O2W Co1 N1 86.76(7) 2_466 . ?
O2W Co1 N1 93.23(7) . . ?
O1 Co1 N1 87.91(7) . 2_466 ?
O1 Co1 N1 92.09(7) 2_466 2_466 ?
O2W Co1 N1 93.23(7) 2_466 2_466 ?
O2W Co1 N1 86.77(7) . 2_466 ?
N1 Co1 N1 180.0 . 2_466 ?
C1 O1 Co1 135.64(14) . . ?
C10 N1 C11 116.2(2) . . ?
C10 N1 Co1 119.00(16) . . ?
C11 N1 Co1 124.62(15) . . ?
O2 C1 O1 124.9(2) . . ?
O2 C1 C2 119.61(18) . . ?
O1 C1 C2 115.50(18) . . ?
O3 Co2 O1W 89.74(7) . . ?
O3 Co2 N9 116.55(7) . . ?
O1W Co2 N9 89.93(8) . . ?
O3 Co2 N3 93.39(7) . . ?
O1W Co2 N3 174.84(8) . . ?
N9 Co2 N3 92.33(8) . . ?
O3 Co2 O5 151.38(7) . 1_655 ?
O1W Co2 O5 83.43(7) . 1_655 ?
N9 Co2 O5 91.29(7) . 1_655 ?
N3 Co2 O5 91.88(7) . 1_655 ?
O3 Co2 O6 93.96(6) . 1_655 ?
O1W Co2 O6 89.14(7) . 1_655 ?
N9 Co2 O6 149.48(7) . 1_655 ?
N3 Co2 O6 86.55(7) . 1_655 ?
O5 Co2 O6 58.30(6) 1_655 1_655 ?
C16 N2 C15 122.3(2) . . ?
C9 C2 C3 119.18(19) . . ?
C9 C2 C1 122.46(18) . . ?
C3 C2 C1 118.35(18) . . ?
C20 N3 C21 116.5(2) . . ?
C20 N3 Co2 123.24(16) . . ?
C21 N3 Co2 120.17(16) . . ?
C8 O3 Co2 121.71(15) . . ?
C4 C3 C2 120.94(19) . . ?
C3 C4 C6 119.34(19) . . ?
C3 C4 C5 119.65(18) . . ?
C6 C4 C5 121.01(19) . . ?
C26 N4 C25 122.1(2) . . ?
C5 O5 Co2 93.69(13) . 1_455 ?
C33 N5 C34 119.9(2) . . ?
O5 C5 O6 120.2(2) . . ?
O5 C5 C4 119.52(19) . . ?
O6 C5 C4 120.3(2) . . ?
C5 O6 Co2 87.64(13) . 1_455 ?
C4 C6 C7 120.39(19) . . ?
C9 C7 C6 119.44(18) . . ?
C9 C7 C8 121.08(18) . . ?
C6 C7 C8 119.47(19) . . ?
O4 C8 O3 124.2(2) . . ?
O4 C8 C7 118.4(2) . . ?
O3 C8 C7 117.33(19) . . ?
C2 C9 C7 120.67(18) . . ?
C36 N9 C40 116.6(2) . . ?
C36 N9 Co2 125.74(17) . . ?
C40 N9 Co2 116.76(16) . . ?
N1 C10 C13 123.8(2) . . ?
N1 C11 C12 123.7(2) . . ?
C11 C12 C14 119.9(2) . . ?
C14 C13 C10 119.8(2) . . ?
C13 C14 C12 116.6(2) . . ?
C13 C14 C15 123.2(2) . . ?
C12 C14 C15 120.1(2) . . ?
N2 C15 C14 112.46(19) . . ?
O7 C16 N2 123.9(2) . . ?
O7 C16 C17 120.3(2) . . ?
N2 C16 C17 115.8(2) . . ?
C19 C17 C18 119.5(2) 2_567 . ?
C19 C17 C16 118.8(2) 2_567 . ?
C18 C17 C16 121.7(2) . . ?
C19 C18 C17 119.9(2) . . ?
C18 C19 C17 120.6(2) . 2_567 ?
N3 C20 C23 123.2(2) . . ?
N3 C21 C22 123.6(2) . . ?
C21 C22 C24 119.6(2) . . ?
C20 C23 C24 120.0(2) . . ?
C22 C24 C23 117.0(2) . . ?
C22 C24 C25 123.2(2) . . ?
C23 C24 C25 119.7(2) . . ?
N4 C25 C24 113.2(2) . . ?
O8 C26 N4 122.5(2) . . ?
O8 C26 C27 122.3(2) . . ?
N4 C26 C27 115.2(2) . . ?
C28 C27 C31 119.5(2) . . ?
C28 C27 C26 119.2(2) . . ?
C31 C27 C26 121.3(2) . . ?
C29 C28 C27 120.1(2) . . ?
C28 C29 C30 120.6(2) . . ?
C32 C30 C29 118.9(2) . . ?
C32 C30 C33 117.5(2) . . ?
C29 C30 C33 123.6(2) . . ?
C32 C31 C27 120.1(2) . . ?
C31 C32 C30 120.8(2) . . ?
O9 C33 N5 121.2(2) . . ?
O9 C33 C30 120.0(2) . . ?
N5 C33 C30 118.8(2) . . ?
N5 C34 C38 112.5(2) . 2_685 ?
N9 C36 C37 123.0(2) . . ?
C38 C37 C36 120.1(2) . . ?
C39 C38 C37 116.7(2) . . ?
C39 C38 C34 121.9(2) . 2_685 ?
C37 C38 C34 121.4(2) . 2_685 ?
C38 C39 C40 120.2(2) . . ?
N9 C40 C39 123.3(2) . . ?

_refine_diff_density_max         0.600
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1542152'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H28 Cl0 Co N4 O8'
_chemical_formula_weight         679.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   10.3445(7)
_cell_length_b                   13.5425(8)
_cell_length_c                   22.8387(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.7150(10)
_cell_angle_gamma                90.00
_cell_volume                     3162.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2871
_cell_measurement_theta_min      1.75
_cell_measurement_theta_max      24.97

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1404
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9152
_exptl_absorpt_correction_T_max  0.9368
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17756
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         24.97
_reflns_number_total             5548
_reflns_number_gt                3986
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0642P)²+0.8294P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5548
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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 0.36313(4) 0.06981(3) 0.226832(17) 0.03466(14) Uani 1 1 d . . .
N1 N 0.3803(3) 0.01505(18) 0.31370(11) 0.0398(6) Uani 1 1 d . . .
C1 C 0.2446(4) -0.0773(2) 0.17864(14) 0.0432(8) Uani 1 1 d . . .
O1 O 0.3673(2) -0.06745(16) 0.18688(10) 0.0520(6) Uani 1 1 d . . .
O1W O 0.7213(3) -0.1790(2) 0.16182(11) 0.0816(9) Uani 1 1 d . . .
H1WA H 0.6982 -0.2198 0.1839 0.098 Uiso 1 1 d R . .
H1WB H 0.6667 -0.2136 0.1239 0.098 Uiso 1 1 d R . .
O2 O 0.1739(2) -0.01232(16) 0.19754(10) 0.0515(6) Uani 1 1 d . . .
N2 N 0.4160(3) -0.2378(2) 0.47671(11) 0.0502(7) Uani 1 1 d . . .
H2A H 0.3741 -0.2694 0.4471 0.060 Uiso 1 1 calc R . .
C2 C 0.1852(3) -0.1667(2) 0.14800(13) 0.0406(8) Uani 1 1 d . . .
O3 O 0.0262(3) -0.43043(15) 0.07828(11) 0.0647(8) Uani 1 1 d . . .
N3 N 0.5559(2) 0.10689(18) 0.22328(10) 0.0342(6) Uani 1 1 d . . .
C3 C 0.2659(4) -0.2397(2) 0.13115(14) 0.0472(8) Uani 1 1 d . . .
H3A H 0.3557 -0.2294 0.1355 0.057 Uiso 1 1 calc R . .
O4 O 0.2758(2) -0.79481(15) 0.23229(9) 0.0416(5) Uani 1 1 d . . .
N4 N 0.9831(2) 0.12806(18) 0.14174(10) 0.0367(6) Uani 1 1 d . . .
H4B H 1.0493 0.0895 0.1505 0.044 Uiso 1 1 calc R . .
C4 C 0.2138(4) -0.3273(2) 0.10812(14) 0.0504(9) Uani 1 1 d . . .
H4A H 0.2683 -0.3766 0.0974 0.060 Uiso 1 1 calc R . .
O5 O 0.3120(2) -0.83896(15) 0.14404(9) 0.0422(5) Uani 1 1 d . . .
C5 C 0.0806(4) -0.3418(2) 0.10101(14) 0.0485(9) Uani 1 1 d . . .
O6 O 0.5686(3) -0.24742(19) 0.55746(11) 0.0790(9) Uani 1 1 d . . .
C6 C -0.0007(4) -0.2700(2) 0.11523(17) 0.0577(10) Uani 1 1 d . . .
H6A H -0.0908 -0.2794 0.1088 0.069 Uiso 1 1 calc R . .
O7 O 0.8302(2) 0.19201(18) 0.07241(10) 0.0577(7) Uani 1 1 d . . .
C7 C 0.0524(4) -0.1818(2) 0.13962(16) 0.0558(10) Uani 1 1 d . . .
H7A H -0.0026 -0.1328 0.1503 0.067 Uiso 1 1 calc R . .
C8 C 0.0856(3) -0.5161(2) 0.10343(14) 0.0460(8) Uani 1 1 d . . .
C9 C 0.1114(4) -0.5266(2) 0.16375(15) 0.0513(9) Uani 1 1 d . . .
H9A H 0.0906 -0.4762 0.1884 0.062 Uiso 1 1 calc R . .
C10 C 0.1687(3) -0.6126(2) 0.18773(14) 0.0433(8) Uani 1 1 d . . .
H10A H 0.1857 -0.6203 0.2286 0.052 Uiso 1 1 calc R . .
C11 C 0.1133(4) -0.5901(2) 0.06598(14) 0.0488(9) Uani 1 1 d . . .
H11A H 0.0929 -0.5830 0.0251 0.059 Uiso 1 1 calc R . .
C12 C 0.1722(3) -0.6754(2) 0.09052(14) 0.0453(8) Uani 1 1 d . . .
H12A H 0.1929 -0.7256 0.0657 0.054 Uiso 1 1 calc R . .
C13 C 0.2009(3) -0.6872(2) 0.15117(13) 0.0334(7) Uani 1 1 d . . .
C14 C 0.2666(3) -0.7784(2) 0.17657(13) 0.0343(7) Uani 1 1 d . . .
C15 C 0.4792(4) -0.0416(3) 0.33640(16) 0.0658(12) Uani 1 1 d . . .
H15A H 0.5488 -0.0484 0.3153 0.079 Uiso 1 1 calc R . .
C16 C 0.4858(4) -0.0911(3) 0.38906(17) 0.0684(12) Uani 1 1 d . . .
H16A H 0.5570 -0.1317 0.4019 0.082 Uiso 1 1 calc R . .
C17 C 0.2865(4) 0.0247(3) 0.34637(17) 0.0675(12) Uani 1 1 d . . .
H17A H 0.2153 0.0645 0.3322 0.081 Uiso 1 1 calc R . .
C18 C 0.2885(4) -0.0207(3) 0.40004(16) 0.0712(12) Uani 1 1 d . . .
H18A H 0.2200 -0.0101 0.4214 0.085 Uiso 1 1 calc R . .
C19 C 0.3889(3) -0.0811(2) 0.42264(13) 0.0406(8) Uani 1 1 d . . .
C20 C 0.3932(4) -0.1331(3) 0.48108(15) 0.0572(10) Uani 1 1 d . . .
H20A H 0.4621 -0.1045 0.5095 0.069 Uiso 1 1 calc R . .
H20B H 0.3109 -0.1227 0.4956 0.069 Uiso 1 1 calc R . .
C21 C 0.4991(3) -0.2883(3) 0.51635(14) 0.0468(8) Uani 1 1 d . . .
C22 C 0.5003(3) -0.3975(2) 0.50707(13) 0.0407(8) Uani 1 1 d . . .
C23 C 0.4941(4) -0.4396(3) 0.45155(14) 0.0511(9) Uani 1 1 d . . .
H23A H 0.4902 -0.3989 0.4185 0.061 Uiso 1 1 calc R . .
C24 C 0.4936(4) -0.5402(3) 0.44421(14) 0.0503(9) Uani 1 1 d . . .
H24A H 0.4892 -0.5669 0.4064 0.060 Uiso 1 1 calc R . .
C25 C 0.5992(3) 0.2007(2) 0.22849(14) 0.0427(8) Uani 1 1 d . . .
H25A H 0.5447 0.2488 0.2406 0.051 Uiso 1 1 calc R . .
C26 C 0.7204(3) 0.2285(2) 0.21676(13) 0.0415(8) Uani 1 1 d . . .
H26A H 0.7458 0.2943 0.2207 0.050 Uiso 1 1 calc R . .
C27 C 0.8047(3) 0.1593(2) 0.19924(12) 0.0353(7) Uani 1 1 d . . .
C28 C 0.7593(3) 0.0628(2) 0.19350(13) 0.0377(7) Uani 1 1 d . . .
H28A H 0.8119 0.0135 0.1813 0.045 Uiso 1 1 calc R . .
C29 C 0.6374(3) 0.0401(2) 0.20579(12) 0.0363(7) Uani 1 1 d . . .
H29A H 0.6097 -0.0252 0.2018 0.044 Uiso 1 1 calc R . .
C30 C 0.9377(3) 0.1875(2) 0.18702(14) 0.0427(8) Uani 1 1 d . . .
H30A H 0.9362 0.2562 0.1749 0.051 Uiso 1 1 calc R . .
H30B H 0.9993 0.1815 0.2234 0.051 Uiso 1 1 calc R . .
C31 C 0.9209(3) 0.1336(2) 0.08598(14) 0.0393(7) Uani 1 1 d . . .
C32 C 0.9648(3) 0.0650(2) 0.04178(13) 0.0373(7) Uani 1 1 d . . .
C33 C 0.8707(3) 0.0266(3) -0.00217(13) 0.0453(8) Uani 1 1 d . . .
H33A H 0.7835 0.0444 -0.0035 0.054 Uiso 1 1 calc R . .
C34 C 0.9057(3) -0.0372(3) -0.04350(14) 0.0450(8) Uani 1 1 d . . .
H34A H 0.8422 -0.0621 -0.0730 0.054 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 2.056(2) 1_565 ?
Co1 N3 2.070(2) . ?
Co1 O1 2.074(2) . ?
Co1 N1 2.100(2) . ?
Co1 O5 2.254(2) 1_565 ?
Co1 O2 2.262(2) . ?
Co1 C14 2.489(3) 1_565 ?
Co1 C1 2.504(3) . ?
N1 C17 1.317(4) . ?
N1 C15 1.320(4) . ?
C1 O2 1.261(4) . ?
C1 O1 1.262(4) . ?
C1 C2 1.485(4) . ?
N2 C21 1.337(4) . ?
N2 C20 1.444(4) . ?
C2 C7 1.373(5) . ?
C2 C3 1.385(4) . ?
O3 C5 1.392(4) . ?
O3 C8 1.396(4) . ?
N3 C29 1.338(4) . ?
N3 C25 1.346(4) . ?
C3 C4 1.374(5) . ?
O4 C14 1.281(3) . ?
O4 Co1 2.056(2) 1_545 ?
N4 C31 1.339(4) . ?
N4 C30 1.444(4) . ?
C4 C5 1.376(5) . ?
O5 C14 1.246(3) . ?
O5 Co1 2.254(2) 1_545 ?
C5 C6 1.358(5) . ?
O6 C21 1.225(4) . ?
C6 C7 1.394(5) . ?
O7 C31 1.230(4) . ?
C8 C9 1.370(4) . ?
C8 C11 1.375(5) . ?
C9 C10 1.382(4) . ?
C10 C13 1.384(4) . ?
C11 C12 1.384(4) . ?
C12 C13 1.381(4) . ?
C13 C14 1.484(4) . ?
C14 Co1 2.489(3) 1_545 ?
C15 C16 1.369(5) . ?
C16 C19 1.358(5) . ?
C17 C18 1.369(5) . ?
C18 C19 1.361(5) . ?
C19 C20 1.504(4) . ?
C21 C22 1.495(5) . ?
C22 C23 1.383(4) . ?
C22 C24 1.390(4) 3_646 ?
C23 C24 1.373(5) . ?
C24 C22 1.390(4) 3_646 ?
C25 C26 1.374(4) . ?
C26 C27 1.380(4) . ?
C27 C28 1.389(4) . ?
C27 C30 1.494(4) . ?
C28 C29 1.367(4) . ?
C31 C32 1.493(4) . ?
C32 C34 1.386(4) 3_755 ?
C32 C33 1.389(4) . ?
C33 C34 1.369(4) . ?
C34 C32 1.386(4) 3_755 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Co1 N3 102.75(9) 1_565 . ?
O4 Co1 O1 149.84(9) 1_565 . ?
N3 Co1 O1 96.64(10) . . ?
O4 Co1 N1 103.46(9) 1_565 . ?
N3 Co1 N1 100.28(10) . . ?
O1 Co1 N1 95.44(10) . . ?
O4 Co1 O5 60.82(8) 1_565 1_565 ?
N3 Co1 O5 86.52(9) . 1_565 ?
O1 Co1 O5 98.05(8) . 1_565 ?
N1 Co1 O5 164.09(9) . 1_565 ?
O4 Co1 O2 95.06(8) 1_565 . ?
N3 Co1 O2 154.56(9) . . ?
O1 Co1 O2 60.27(9) . . ?
N1 Co1 O2 92.95(9) . . ?
O5 Co1 O2 86.48(8) 1_565 . ?
O4 Co1 C14 30.91(9) 1_565 1_565 ?
N3 Co1 C14 95.92(9) . 1_565 ?
O1 Co1 C14 124.83(10) . 1_565 ?
N1 Co1 C14 134.27(10) . 1_565 ?
O5 Co1 C14 29.93(8) 1_565 1_565 ?
O2 Co1 C14 90.06(9) . 1_565 ?
O4 Co1 C1 123.07(10) 1_565 . ?
N3 Co1 C1 125.87(11) . . ?
O1 Co1 C1 30.16(10) . . ?
N1 Co1 C1 95.74(10) . . ?
O5 Co1 C1 91.73(9) 1_565 . ?
O2 Co1 C1 30.14(9) . . ?
C14 Co1 C1 108.59(10) 1_565 . ?
C17 N1 C15 115.4(3) . . ?
C17 N1 Co1 122.4(2) . . ?
C15 N1 Co1 121.7(2) . . ?
O2 C1 O1 119.9(3) . . ?
O2 C1 C2 120.7(3) . . ?
O1 C1 C2 119.4(3) . . ?
O2 C1 Co1 64.24(17) . . ?
O1 C1 Co1 55.69(16) . . ?
C2 C1 Co1 174.9(3) . . ?
C1 O1 Co1 94.1(2) . . ?
C1 O2 Co1 85.6(2) . . ?
C21 N2 C20 123.4(3) . . ?
C7 C2 C3 119.2(3) . . ?
C7 C2 C1 121.4(3) . . ?
C3 C2 C1 119.3(3) . . ?
C5 O3 C8 115.8(2) . . ?
C29 N3 C25 116.6(3) . . ?
C29 N3 Co1 120.1(2) . . ?
C25 N3 Co1 122.3(2) . . ?
C4 C3 C2 120.3(3) . . ?
C14 O4 Co1 93.57(18) . 1_545 ?
C31 N4 C30 119.2(3) . . ?
C3 C4 C5 119.7(3) . . ?
C14 O5 Co1 85.56(17) . 1_545 ?
C6 C5 C4 121.0(3) . . ?
C6 C5 O3 118.5(3) . . ?
C4 C5 O3 120.6(3) . . ?
C5 C6 C7 119.2(3) . . ?
C2 C7 C6 120.6(3) . . ?
C9 C8 C11 121.5(3) . . ?
C9 C8 O3 120.4(3) . . ?
C11 C8 O3 118.0(3) . . ?
C8 C9 C10 119.5(3) . . ?
C9 C10 C13 120.3(3) . . ?
C8 C11 C12 118.4(3) . . ?
C13 C12 C11 121.2(3) . . ?
C12 C13 C10 119.0(3) . . ?
C12 C13 C14 120.3(3) . . ?
C10 C13 C14 120.6(3) . . ?
O5 C14 O4 120.0(3) . . ?
O5 C14 C13 120.4(3) . . ?
O4 C14 C13 119.6(3) . . ?
O5 C14 Co1 64.52(16) . 1_545 ?
O4 C14 Co1 55.52(14) . 1_545 ?
C13 C14 Co1 174.4(2) . 1_545 ?
N1 C15 C16 124.2(3) . . ?
C19 C16 C15 120.3(3) . . ?
N1 C17 C18 123.4(3) . . ?
C19 C18 C17 121.1(3) . . ?
C16 C19 C18 115.6(3) . . ?
C16 C19 C20 122.0(3) . . ?
C18 C19 C20 122.4(3) . . ?
N2 C20 C19 112.4(3) . . ?
O6 C21 N2 122.1(3) . . ?
O6 C21 C22 122.6(3) . . ?
N2 C21 C22 115.3(3) . . ?
C23 C22 C24 118.3(3) . 3_646 ?
C23 C22 C21 122.5(3) . . ?
C24 C22 C21 119.2(3) 3_646 . ?
C24 C23 C22 121.3(3) . . ?
C23 C24 C22 120.4(3) . 3_646 ?
N3 C25 C26 122.8(3) . . ?
C25 C26 C27 120.4(3) . . ?
C26 C27 C28 116.5(3) . . ?
C26 C27 C30 121.4(3) . . ?
C28 C27 C30 122.1(3) . . ?
C29 C28 C27 120.1(3) . . ?
N3 C29 C28 123.5(3) . . ?
N4 C30 C27 113.6(2) . . ?
O7 C31 N4 120.9(3) . . ?
O7 C31 C32 121.9(3) . . ?
N4 C31 C32 117.2(3) . . ?
C34 C32 C33 119.2(3) 3_755 . ?
C34 C32 C31 122.8(3) 3_755 . ?
C33 C32 C31 118.0(3) . . ?
C34 C33 C32 120.3(3) . . ?
C33 C34 C32 120.5(3) . 3_755 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.97
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.051
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1542153'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H28 Cl0 Co N4 O7'
_chemical_formula_weight         663.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2(1)/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                   9.5613(5)
_cell_length_b                   17.9661(9)
_cell_length_c                   18.7610(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4960(10)
_cell_angle_gamma                90.00
_cell_volume                     3158.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3694
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      25.04

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1372
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9156
_exptl_absorpt_correction_T_max  0.9371
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18056
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         25.04
_reflns_number_total             5586
_reflns_number_gt                4242
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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)+(0.1128P)²+2.6871P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5586
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1820
_refine_ls_wR_factor_gt          0.1651
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Co1 Co 0.24688(5) 0.01816(3) 0.48764(3) 0.02796(19) Uani 1 1 d . . .
O1 O 0.3693(3) 0.08274(15) 0.42817(14) 0.0349(6) Uani 1 1 d . . .
C1 C 0.5615(4) 0.1037(2) 0.3693(2) 0.0333(9) Uani 1 1 d . . .
N1 N 0.3164(3) 0.08366(17) 0.58535(17) 0.0327(7) Uani 1 1 d . . .
O1W O 1.1673(5) 0.1932(3) 0.3606(2) 0.1034(16) Uani 1 1 d . . .
H1WA H 1.1548 0.2117 0.4006 0.124 Uiso 1 1 d R . .
H1WB H 1.2244 0.1568 0.3705 0.124 Uiso 1 1 d R . .
O2 O 0.5886(2) 0.06026(14) 0.49024(13) 0.0307(6) Uani 1 1 d . . .
N2 N 0.3616(4) 0.1953(2) 0.83876(19) 0.0454(9) Uani 1 1 d . . .
H2B H 0.2904 0.2166 0.8521 0.054 Uiso 1 1 calc R . .
C2 C 0.4964(5) 0.0768(3) 0.3007(2) 0.0484(11) Uani 1 1 d . . .
H2A H 0.4110 0.0506 0.2949 0.058 Uiso 1 1 calc R . .
O3 O 0.8878(2) 0.03897(14) 0.45730(15) 0.0316(6) Uani 1 1 d . . .
N3 N 0.1712(4) -0.0580(2) 1.1144(2) 0.0509(10) Uani 1 1 d . . .
H3B H 0.2486 -0.0766 1.1053 0.061 Uiso 1 1 calc R . .
C3 C 0.5596(6) 0.0892(3) 0.2413(3) 0.0631(14) Uani 1 1 d . . .
H3A H 0.5176 0.0707 0.1958 0.076 Uiso 1 1 calc R . .
O4 O 1.0892(3) 0.10364(15) 0.46607(16) 0.0386(7) Uani 1 1 d . . .
N4 N 0.1756(3) -0.03498(19) 1.38209(18) 0.0360(8) Uani 1 1 d . . .
C4 C 0.6853(6) 0.1293(3) 0.2501(3) 0.0664(15) Uani 1 1 d . . .
H4A H 0.7288 0.1365 0.2105 0.080 Uiso 1 1 calc R . .
O5 O 0.5305(3) 0.1068(2) 0.86161(19) 0.0583(9) Uani 1 1 d . . .
C5 C 0.7471(5) 0.1588(3) 0.3167(3) 0.0492(11) Uani 1 1 d . . .
H5A H 0.8301 0.1869 0.3212 0.059 Uiso 1 1 calc R . .
C6 C 0.6861(4) 0.1468(2) 0.3779(2) 0.0342(9) Uani 1 1 d . . .
O6 O 0.0290(4) 0.0430(2) 1.1047(2) 0.0711(11) Uani 1 1 d . . .
C7 C 0.7480(4) 0.1842(2) 0.4472(2) 0.0343(9) Uani 1 1 d . . .
C8 C 0.8846(4) 0.1664(2) 0.4872(2) 0.0365(9) Uani 1 1 d . . .
C9 C 0.9592(4) 0.0979(2) 0.4689(2) 0.0308(8) Uani 1 1 d . . .
C10 C 0.9445(5) 0.2086(3) 0.5471(3) 0.0530(12) Uani 1 1 d . . .
H10A H 1.0367 0.1982 0.5718 0.064 Uiso 1 1 calc R . .
C11 C 0.8690(6) 0.2664(3) 0.5708(3) 0.0671(15) Uani 1 1 d . . .
H11A H 0.9099 0.2946 0.6112 0.081 Uiso 1 1 calc R . .
C12 C 0.7325(6) 0.2815(3) 0.5337(3) 0.0630(14) Uani 1 1 d . . .
H12A H 0.6796 0.3191 0.5499 0.076 Uiso 1 1 calc R . .
C13 C 0.6746(5) 0.2415(2) 0.4729(3) 0.0489(11) Uani 1 1 d . . .
H13A H 0.5831 0.2532 0.4480 0.059 Uiso 1 1 calc R . .
C14 C 0.3794(5) 0.1492(2) 0.5846(2) 0.0435(10) Uani 1 1 d . . .
H14A H 0.4040 0.1650 0.5415 0.052 Uiso 1 1 calc R . .
C15 C 0.2806(5) 0.0643(2) 0.6475(2) 0.0472(11) Uani 1 1 d . . .
H15A H 0.2351 0.0188 0.6494 0.057 Uiso 1 1 calc R . .
C16 C 0.4104(5) 0.1953(2) 0.6445(2) 0.0461(11) Uani 1 1 d . . .
H16A H 0.4559 0.2405 0.6411 0.055 Uiso 1 1 calc R . .
C17 C 0.3066(6) 0.1071(3) 0.7090(2) 0.0549(13) Uani 1 1 d . . .
H17A H 0.2784 0.0906 0.7509 0.066 Uiso 1 1 calc R . .
C18 C 0.3746(4) 0.1747(2) 0.7089(2) 0.0376(9) Uani 1 1 d . . .
C19 C 0.4114(5) 0.2240(3) 0.7755(2) 0.0485(11) Uani 1 1 d . . .
H19A H 0.5142 0.2300 0.7880 0.058 Uiso 1 1 calc R . .
H19B H 0.3700 0.2729 0.7637 0.058 Uiso 1 1 calc R . .
C20 C 0.4237(5) 0.1368(2) 0.8766(2) 0.0432(10) Uani 1 1 d . . .
C21 C 0.3526(4) 0.1077(3) 0.9342(2) 0.0427(10) Uani 1 1 d . . .
C22 C 0.3523(6) 0.0311(3) 0.9441(3) 0.0554(13) Uani 1 1 d . . .
H22A H 0.4001 0.0009 0.9166 0.066 Uiso 1 1 calc R . .
C23 C 0.2828(6) -0.0009(3) 0.9938(3) 0.0593(13) Uani 1 1 d . . .
H23A H 0.2814 -0.0524 0.9986 0.071 Uiso 1 1 calc R . .
C24 C 0.2846(6) 0.1518(3) 0.9771(3) 0.0599(13) Uani 1 1 d . . .
H24A H 0.2846 0.2033 0.9717 0.072 Uiso 1 1 calc R . .
C25 C 0.2167(6) 0.1199(3) 1.0281(3) 0.0616(14) Uani 1 1 d . . .
H25A H 0.1717 0.1502 1.0568 0.074 Uiso 1 1 calc R . .
C26 C 0.2147(5) 0.0436(3) 1.0368(2) 0.0463(11) Uani 1 1 d . . .
C27 C 0.1309(5) 0.0094(3) 1.0892(2) 0.0493(11) Uani 1 1 d . . .
C28 C 0.0899(5) -0.1005(3) 1.1562(2) 0.0551(12) Uani 1 1 d . . .
H28A H 0.1124 -0.1528 1.1523 0.066 Uiso 1 1 calc R . .
H28B H -0.0108 -0.0940 1.1357 0.066 Uiso 1 1 calc R . .
C29 C 0.1175(4) -0.0788(2) 1.2361(2) 0.0412(10) Uani 1 1 d . . .
C30 C 0.0407(6) -0.0244(4) 1.2616(3) 0.0684(16) Uani 1 1 d . . .
H30A H -0.0324 -0.0003 1.2299 0.082 Uiso 1 1 calc R . .
C31 C 0.0714(5) -0.0051(4) 1.3343(3) 0.0650(15) Uani 1 1 d . . .
H31A H 0.0153 0.0311 1.3504 0.078 Uiso 1 1 calc R . .
C32 C 0.2249(6) -0.1090(3) 1.2861(3) 0.0743(18) Uani 1 1 d . . .
H32A H 0.2824 -0.1457 1.2720 0.089 Uiso 1 1 calc R . .
C33 C 0.2494(6) -0.0859(3) 1.3571(3) 0.0697(17) Uani 1 1 d . . .
H33A H 0.3239 -0.1081 1.3895 0.084 Uiso 1 1 calc R . .
C35 C 0.5029(4) 0.0807(2) 0.4344(2) 0.0279(8) 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 O3 2.076(3) 3_656 ?
Co1 O2 2.091(2) 3_656 ?
Co1 O1 2.117(3) . ?
Co1 O4 2.133(3) 1_455 ?
Co1 N1 2.168(3) . ?
Co1 N4 2.181(3) 1_554 ?
O1 C35 1.261(4) . ?
C1 C2 1.399(6) . ?
C1 C6 1.404(5) . ?
C1 C35 1.499(5) . ?
N1 C15 1.324(5) . ?
N1 C14 1.325(5) . ?
O2 C35 1.250(4) . ?
O2 Co1 2.091(2) 3_656 ?
N2 C20 1.340(6) . ?
N2 C19 1.458(6) . ?
C2 C3 1.387(7) . ?
O3 C9 1.255(4) . ?
O3 Co1 2.076(2) 3_656 ?
N3 C27 1.329(6) . ?
N3 C28 1.430(6) . ?
C3 C4 1.383(8) . ?
O4 C9 1.260(4) . ?
O4 Co1 2.133(3) 1_655 ?
N4 C33 1.299(6) . ?
N4 C31 1.314(6) . ?
N4 Co1 2.182(3) 1_556 ?
C4 C5 1.376(8) . ?
O5 C20 1.235(5) . ?
C5 C6 1.404(6) . ?
C6 C7 1.480(6) . ?
O6 C27 1.229(6) . ?
C7 C13 1.385(6) . ?
C7 C8 1.407(5) . ?
C8 C10 1.382(6) . ?
C8 C9 1.495(5) . ?
C10 C11 1.388(7) . ?
C11 C12 1.378(7) . ?
C12 C13 1.368(7) . ?
C14 C16 1.379(6) . ?
C15 C17 1.368(6) . ?
C16 C18 1.372(6) . ?
C17 C18 1.377(6) . ?
C18 C19 1.515(6) . ?
C20 C21 1.482(6) . ?
C21 C24 1.382(6) . ?
C21 C22 1.388(7) . ?
C22 C23 1.374(7) . ?
C23 C26 1.387(7) . ?
C24 C25 1.383(7) . ?
C25 C26 1.381(7) . ?
C26 C27 1.516(7) . ?
C28 C29 1.521(6) . ?
C29 C32 1.358(7) . ?
C29 C30 1.364(7) . ?
C30 C31 1.382(7) . ?
C32 C33 1.370(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O2 94.86(10) 3_656 3_656 ?
O3 Co1 O1 175.04(10) 3_656 . ?
O2 Co1 O1 90.06(10) 3_656 . ?
O3 Co1 O4 88.02(10) 3_656 1_455 ?
O2 Co1 O4 176.32(10) 3_656 1_455 ?
O1 Co1 O4 87.10(10) . 1_455 ?
O3 Co1 N1 87.91(11) 3_656 . ?
O2 Co1 N1 96.10(11) 3_656 . ?
O1 Co1 N1 92.28(11) . . ?
O4 Co1 N1 81.70(11) 1_455 . ?
O3 Co1 N4 97.05(11) 3_656 1_554 ?
O2 Co1 N4 88.40(11) 3_656 1_554 ?
O1 Co1 N4 82.36(11) . 1_554 ?
O4 Co1 N4 93.53(12) 1_455 1_554 ?
N1 Co1 N4 173.03(12) . 1_554 ?
C35 O1 Co1 126.3(2) . . ?
C2 C1 C6 120.5(4) . . ?
C2 C1 C35 119.0(4) . . ?
C6 C1 C35 120.3(3) . . ?
C15 N1 C14 116.2(4) . . ?
C15 N1 Co1 120.8(3) . . ?
C14 N1 Co1 122.5(3) . . ?
C35 O2 Co1 134.9(2) . 3_656 ?
C20 N2 C19 121.8(4) . . ?
C3 C2 C1 119.8(5) . . ?
C9 O3 Co1 134.5(2) . 3_656 ?
C27 N3 C28 122.1(4) . . ?
C4 C3 C2 119.7(5) . . ?
C9 O4 Co1 126.8(2) . 1_655 ?
C33 N4 C31 115.7(4) . . ?
C33 N4 Co1 122.8(3) . 1_556 ?
C31 N4 Co1 119.8(3) . 1_556 ?
C5 C4 C3 120.9(4) . . ?
C4 C5 C6 120.6(4) . . ?
C1 C6 C5 118.2(4) . . ?
C1 C6 C7 122.2(3) . . ?
C5 C6 C7 119.4(4) . . ?
C13 C7 C8 117.7(4) . . ?
C13 C7 C6 120.1(4) . . ?
C8 C7 C6 122.1(4) . . ?
C10 C8 C7 119.9(4) . . ?
C10 C8 C9 119.9(4) . . ?
C7 C8 C9 120.0(4) . . ?
O3 C9 O4 124.7(3) . . ?
O3 C9 C8 117.8(3) . . ?
O4 C9 C8 117.6(3) . . ?
C8 C10 C11 120.9(4) . . ?
C12 C11 C10 119.1(5) . . ?
C13 C12 C11 120.2(5) . . ?
C12 C13 C7 122.1(4) . . ?
N1 C14 C16 123.3(4) . . ?
N1 C15 C17 124.0(4) . . ?
C18 C16 C14 120.4(4) . . ?
C15 C17 C18 120.1(4) . . ?
C16 C18 C17 116.0(4) . . ?
C16 C18 C19 120.8(4) . . ?
C17 C18 C19 123.2(4) . . ?
N2 C19 C18 113.8(4) . . ?
O5 C20 N2 121.4(4) . . ?
O5 C20 C21 122.1(4) . . ?
N2 C20 C21 116.4(4) . . ?
C24 C21 C22 118.4(4) . . ?
C24 C21 C20 124.0(4) . . ?
C22 C21 C20 117.5(4) . . ?
C23 C22 C21 121.4(4) . . ?
C22 C23 C26 120.0(5) . . ?
C21 C24 C25 120.3(5) . . ?
C26 C25 C24 120.9(4) . . ?
C25 C26 C23 118.9(5) . . ?
C25 C26 C27 120.1(4) . . ?
C23 C26 C27 120.9(5) . . ?
O6 C27 N3 123.4(5) . . ?
O6 C27 C26 120.1(5) . . ?
N3 C27 C26 116.5(4) . . ?
N3 C28 C29 113.4(4) . . ?
C32 C29 C30 115.5(4) . . ?
C32 C29 C28 122.5(4) . . ?
C30 C29 C28 122.0(4) . . ?
C29 C30 C31 120.2(5) . . ?
N4 C31 C30 123.6(5) . . ?
C29 C32 C33 120.6(5) . . ?
N4 C33 C32 124.4(5) . . ?
O2 C35 O1 124.7(3) . . ?
O2 C35 C1 118.4(3) . . ?
O1 C35 C1 116.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.880
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.084
####################################################################### 
# 
# 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 1542151'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H30 Cl0 Co N4 O10'
_chemical_formula_weight         641.49

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   11.387(3)
_cell_length_b                   11.587(3)
_cell_length_c                   11.304(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.075(5)
_cell_angle_gamma                90.00
_cell_volume                     1491.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    812
_cell_measurement_theta_min      1.79
_cell_measurement_theta_max      25.08

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             666
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9104
_exptl_absorpt_correction_T_max  0.9332
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8307
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.08
_reflns_number_total             2630
_reflns_number_gt                1622
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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)+(0.0600P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2630
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1352
_refine_ls_wR_factor_gt          0.1150
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_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 0.5000 0.0000 0.0000 0.0331(3) Uani 1 2 d S . .
O1W O 0.6296(2) 0.1244(3) 0.0022(2) 0.0482(8) Uani 1 1 d . . .
H1WA H 0.6568 0.1601 0.0620 0.058 Uiso 1 1 d R . .
H1WB H 0.6668 0.1478 -0.0584 0.058 Uiso 1 1 d R . .
N1 N 0.6310(3) -0.1337(3) -0.0203(3) 0.0399(9) Uani 1 1 d . . .
C1 C 0.7003(4) -0.1402(4) -0.1167(4) 0.0548(14) Uani 1 1 d . . .
H1A H 0.6959 -0.0814 -0.1725 0.066 Uiso 1 1 calc R . .
O2 O 0.4907(2) 0.0165(2) -0.1809(2) 0.0391(7) Uani 1 1 d . . .
N2 N 0.8844(3) -0.4522(3) -0.1963(3) 0.0475(10) Uani 1 1 d . . .
H2B H 0.8336 -0.4974 -0.2282 0.057 Uiso 1 1 calc R . .
C2 C 0.6418(4) -0.2194(4) 0.0564(3) 0.0427(11) Uani 1 1 d . . .
H2A H 0.5948 -0.2177 0.1236 0.051 Uiso 1 1 calc R . .
O2W O 0.7377(4) 0.2066(4) -0.1913(3) 0.0735(13) Uani 1 1 d . . .
H2WA H 0.722(5) 0.280(5) -0.208(5) 0.09(2) Uiso 1 1 d . . .
H2WB H 0.806(6) 0.206(6) -0.201(7) 0.13(3) Uiso 1 1 d . . .
O3 O 0.3266(2) -0.0738(3) -0.2349(2) 0.0428(8) Uani 1 1 d . . .
C3 C 0.7764(4) -0.2291(4) -0.1361(4) 0.0525(13) Uani 1 1 d . . .
H3A H 0.8221 -0.2296 -0.2042 0.063 Uiso 1 1 calc R . .
O4 O 1.0470(3) -0.3472(4) -0.2198(3) 0.0831(13) Uani 1 1 d . . .
C4 C 0.7173(4) -0.3101(4) 0.0435(4) 0.0456(12) Uani 1 1 d . . .
H4A H 0.7223 -0.3666 0.1016 0.055 Uiso 1 1 calc R . .
C5 C 0.7863(3) -0.3169(4) -0.0570(3) 0.0378(11) Uani 1 1 d . . .
C6 C 0.8696(4) -0.4171(4) -0.0727(4) 0.0515(13) Uani 1 1 d . . .
H6A H 0.9456 -0.3961 -0.0405 0.062 Uiso 1 1 calc R . .
H6B H 0.8405 -0.4824 -0.0277 0.062 Uiso 1 1 calc R . .
C7 C 0.9754(4) -0.4153(4) -0.2602(4) 0.0510(13) Uani 1 1 d . . .
C8 C 0.9851(4) -0.4608(4) -0.3843(4) 0.0435(11) Uani 1 1 d . . .
C9 C 1.0337(4) -0.3898(4) -0.4705(4) 0.0525(13) Uani 1 1 d . . .
H9A H 1.0570 -0.3153 -0.4508 0.063 Uiso 1 1 calc R . .
C10 C 1.0479(4) -0.4287(4) -0.5851(4) 0.0494(12) Uani 1 1 d . . .
H10A H 1.0798 -0.3800 -0.6420 0.059 Uiso 1 1 calc R . .
C11 C 0.4224(4) -0.0237(3) -0.2570(3) 0.0325(10) Uani 1 1 d . . .
C12 C 0.5503(4) 0.0650(4) -0.4110(3) 0.0363(10) Uani 1 1 d . . .
H12A H 0.5844 0.1093 -0.3516 0.044 Uiso 1 1 calc R . .
C13 C 0.4614(3) -0.0112(4) -0.3835(3) 0.0308(9) Uani 1 1 d . . .
C14 C 0.5890(4) 0.0760(4) -0.5269(3) 0.0362(10) Uani 1 1 d . . .
H14A H 0.6493 0.1274 -0.5445 0.043 Uiso 1 1 calc R . .


_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 O2 2.056(2) . ?
Co1 O2 2.056(2) 3_655 ?
Co1 O1W 2.063(3) 3_655 ?
Co1 O1W 2.063(3) . ?
Co1 N1 2.163(3) 3_655 ?
Co1 N1 2.163(3) . ?
N1 C2 1.324(5) . ?
N1 C1 1.348(5) . ?
C1 C3 1.364(6) . ?
O2 C11 1.249(5) . ?
N2 C7 1.334(5) . ?
N2 C6 1.465(5) . ?
C2 C4 1.365(5) . ?
O3 C11 1.261(4) . ?
C3 C5 1.359(6) . ?
O4 C7 1.222(5) . ?
C4 C5 1.384(5) . ?
C5 C6 1.510(6) . ?
C7 C8 1.503(6) . ?
C8 C10 1.378(6) 3_744 ?
C8 C9 1.391(6) . ?
C9 C10 1.381(6) . ?
C10 C8 1.378(6) 3_744 ?
C11 C13 1.505(5) . ?
C12 C13 1.378(5) . ?
C12 C14 1.389(5) . ?
C13 C14 1.385(5) 3_654 ?
C14 C13 1.385(5) 3_654 ?

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
O2 Co1 O2 180.0 . 3_655 ?
O2 Co1 O1W 90.95(10) . 3_655 ?
O2 Co1 O1W 89.05(10) 3_655 3_655 ?
O2 Co1 O1W 89.05(10) . . ?
O2 Co1 O1W 90.95(10) 3_655 . ?
O1W Co1 O1W 180.0 3_655 . ?
O2 Co1 N1 90.25(11) . 3_655 ?
O2 Co1 N1 89.75(11) 3_655 3_655 ?
O1W Co1 N1 90.49(13) 3_655 3_655 ?
O1W Co1 N1 89.51(13) . 3_655 ?
O2 Co1 N1 89.75(11) . . ?
O2 Co1 N1 90.25(11) 3_655 . ?
O1W Co1 N1 89.51(13) 3_655 . ?
O1W Co1 N1 90.49(13) . . ?
N1 Co1 N1 180.0 3_655 . ?
C2 N1 C1 115.7(4) . . ?
C2 N1 Co1 122.1(3) . . ?
C1 N1 Co1 122.0(3) . . ?
N1 C1 C3 123.0(4) . . ?
C11 O2 Co1 133.0(3) . . ?
C7 N2 C6 121.2(4) . . ?
N1 C2 C4 124.4(4) . . ?
C5 C3 C1 120.8(4) . . ?
C2 C4 C5 119.3(4) . . ?
C3 C5 C4 116.8(4) . . ?
C3 C5 C6 123.4(4) . . ?
C4 C5 C6 119.9(4) . . ?
N2 C6 C5 113.5(4) . . ?
O4 C7 N2 121.5(4) . . ?
O4 C7 C8 121.7(4) . . ?
N2 C7 C8 116.8(4) . . ?
C10 C8 C9 118.9(4) 3_744 . ?
C10 C8 C7 122.7(4) 3_744 . ?
C9 C8 C7 118.4(4) . . ?
C10 C9 C8 120.7(4) . . ?
C8 C10 C9 120.4(4) 3_744 . ?
O2 C11 O3 124.9(3) . . ?
O2 C11 C13 115.7(3) . . ?
O3 C11 C13 119.3(3) . . ?
C13 C12 C14 120.4(4) . . ?
C12 C13 C14 119.1(3) . 3_654 ?
C12 C13 C11 119.6(3) . . ?
C14 C13 C11 121.3(4) 3_654 . ?
C13 C14 C12 120.5(4) 3_654 . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.080
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1542154'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H25 Cl0 Co N5 O10'
_chemical_formula_weight         650.46

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'

_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                   10.1194(9)
_cell_length_b                   10.7614(9)
_cell_length_c                   14.2972(12)
_cell_angle_alpha                103.027(2)
_cell_angle_beta                 92.410(2)
_cell_angle_gamma                110.531(2)
_cell_volume                     1408.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1640
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.25

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             670
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9052
_exptl_absorpt_correction_T_max  0.9292
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10487
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         28.25
_reflns_number_total             6925
_reflns_number_gt                4498
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0516P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6925
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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
Co1 Co -0.10271(4) 0.35320(4) 0.13524(3) 0.02851(12) Uani 1 1 d . . .
O1 O -0.1955(2) 0.4865(2) 0.13605(15) 0.0389(5) Uani 1 1 d . . .
N1 N -0.1398(3) 0.2615(2) 0.24758(17) 0.0315(5) Uani 1 1 d . . .
C1 C -0.3288(3) 0.4123(3) 0.1247(2) 0.0305(6) Uani 1 1 d . . .
O1W O -0.8961(3) -0.3138(3) 0.3309(2) 0.0895(10) Uani 1 1 d . . .
H1WA H -0.9731 -0.2992 0.3261 0.107 Uiso 1 1 d R . .
H1WB H -0.9065 -0.3870 0.2883 0.107 Uiso 1 1 d R . .
O2 O -0.3737(2) 0.2868(2) 0.11385(15) 0.0406(5) Uani 1 1 d . . .
C2 C -0.4301(3) 0.4858(3) 0.12521(18) 0.0256(6) Uani 1 1 d . . .
N2 N -0.2857(3) -0.1128(2) 0.43090(19) 0.0465(7) Uani 1 1 d . . .
H2A H -0.3756 -0.1330 0.4318 0.056 Uiso 1 1 calc R . .
O2W O -0.5944(4) -0.1311(3) 0.3643(3) 0.1057(12) Uani 1 1 d . . .
H2WA H -0.6815 -0.1837 0.3504 0.127 Uiso 1 1 d R . .
H2WB H -0.5910 -0.0495 0.3858 0.127 Uiso 1 1 d R . .
C3 C -0.5719(3) 0.4232(3) 0.13556(18) 0.0258(6) Uani 1 1 d . . .
H3A H -0.6050 0.3331 0.1406 0.031 Uiso 1 1 calc R . .
N3 N -0.7482(3) -0.8187(2) 0.29738(18) 0.0382(6) Uani 1 1 d . . .
H3B H -0.7704 -0.7593 0.2757 0.046 Uiso 1 1 calc R . .
O3 O -0.1138(3) -0.1916(2) 0.3872(2) 0.0707(8) Uani 1 1 d . . .
N4 N -0.8752(2) -1.2251(2) -0.00141(16) 0.0305(5) Uani 1 1 d . . .
O4 O -0.5775(3) -0.8571(2) 0.37978(17) 0.0515(6) Uani 1 1 d . . .
C4 C -0.6658(3) 0.4913(3) 0.13852(19) 0.0265(6) Uani 1 1 d . . .
O5 O -0.8543(2) 0.3049(2) 0.16788(16) 0.0431(5) Uani 1 1 d . . .
N5 N -0.4262(3) 0.8205(2) 0.09582(19) 0.0414(6) Uani 1 1 d . . .
C5 C -0.8171(3) 0.4207(3) 0.15336(19) 0.0298(6) Uani 1 1 d . . .
O6 O -0.9017(2) 0.48406(19) 0.14968(14) 0.0357(5) Uani 1 1 d . . .
C6 C -0.6180(3) 0.6239(3) 0.12665(19) 0.0287(6) Uani 1 1 d . . .
H6A H -0.6793 0.6713 0.1272 0.034 Uiso 1 1 calc R . .
O7 O -0.5026(3) 0.8874(2) 0.10839(19) 0.0562(7) Uani 1 1 d . . .
C7 C -0.4774(3) 0.6835(3) 0.1140(2) 0.0295(6) Uani 1 1 d . . .
C8 C -0.3827(3) 0.6179(3) 0.11402(19) 0.0293(6) Uani 1 1 d . . .
H8A H -0.2881 0.6619 0.1066 0.035 Uiso 1 1 calc R . .
O8 O -0.3089(3) 0.8614(2) 0.0700(2) 0.0754(9) Uani 1 1 d . . .
C9 C -0.0498(3) 0.3068(3) 0.3296(2) 0.0364(7) Uani 1 1 d . . .
H9A H 0.0261 0.3903 0.3399 0.044 Uiso 1 1 calc R . .
C10 C -0.0648(3) 0.2351(3) 0.3996(2) 0.0414(8) Uani 1 1 d . . .
H10A H 0.0000 0.2705 0.4559 0.050 Uiso 1 1 calc R . .
C11 C -0.2504(3) 0.1444(3) 0.2369(2) 0.0398(7) Uani 1 1 d . . .
H11A H -0.3170 0.1139 0.1819 0.048 Uiso 1 1 calc R . .
C12 C -0.2713(3) 0.0661(3) 0.3028(2) 0.0425(8) Uani 1 1 d . . .
H12A H -0.3492 -0.0161 0.2913 0.051 Uiso 1 1 calc R . .
C13 C -0.1764(3) 0.1102(3) 0.3859(2) 0.0342(7) Uani 1 1 d . . .
C14 C -0.1912(4) 0.0313(3) 0.4619(2) 0.0510(9) Uani 1 1 d . . .
H14A H -0.0974 0.0359 0.4845 0.061 Uiso 1 1 calc R . .
H14B H -0.2258 0.0765 0.5165 0.061 Uiso 1 1 calc R . .
C15 C -0.2384(4) -0.2145(3) 0.4012(2) 0.0411(8) Uani 1 1 d . . .
C16 C -0.3436(3) -0.3589(3) 0.3877(2) 0.0352(7) Uani 1 1 d . . .
C17 C -0.4885(3) -0.3919(3) 0.3855(2) 0.0389(7) Uani 1 1 d . . .
H17A H -0.5255 -0.3230 0.3926 0.047 Uiso 1 1 calc R . .
C18 C -0.5793(3) -0.5270(3) 0.3728(2) 0.0367(7) Uani 1 1 d . . .
H18A H -0.6769 -0.5481 0.3708 0.044 Uiso 1 1 calc R . .
C19 C -0.2907(4) -0.4632(3) 0.3785(2) 0.0430(8) Uani 1 1 d . . .
H19A H -0.1933 -0.4427 0.3795 0.052 Uiso 1 1 calc R . .
C20 C -0.3811(3) -0.5969(3) 0.3678(2) 0.0401(7) Uani 1 1 d . . .
H20A H -0.3439 -0.6653 0.3638 0.048 Uiso 1 1 calc R . .
C21 C -0.5261(3) -0.6304(3) 0.36290(19) 0.0308(6) Uani 1 1 d . . .
C22 C -0.6197(3) -0.7787(3) 0.3477(2) 0.0353(7) Uani 1 1 d . . .
C23 C -0.8520(4) -0.9576(3) 0.2776(2) 0.0424(8) Uani 1 1 d . . .
H23A H -0.9456 -0.9533 0.2834 0.051 Uiso 1 1 calc R . .
H23B H -0.8317 -0.9998 0.3268 0.051 Uiso 1 1 calc R . .
C24 C -0.8568(3) -1.0486(3) 0.1796(2) 0.0309(6) Uani 1 1 d . . .
C25 C -0.9652(3) -1.1765(3) 0.1486(2) 0.0449(8) Uani 1 1 d . . .
H25A H -1.0340 -1.2055 0.1883 0.054 Uiso 1 1 calc R . .
C26 C -0.9710(3) -1.2601(3) 0.0596(2) 0.0418(8) Uani 1 1 d . . .
H26A H -1.0450 -1.3454 0.0404 0.050 Uiso 1 1 calc R . .
C27 C -0.7691(3) -1.1034(3) 0.0299(2) 0.0358(7) Uani 1 1 d . . .
H27A H -0.6996 -1.0778 -0.0100 0.043 Uiso 1 1 calc R . .
C28 C -0.7569(3) -1.0138(3) 0.1180(2) 0.0404(8) Uani 1 1 d . . .
H28A H -0.6812 -0.9296 0.1360 0.048 Uiso 1 1 calc R . .


_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 O1 1.969(2) . ?
Co1 O6 1.9968(19) 1_655 ?
Co1 N4 2.042(2) 2_445 ?
Co1 N1 2.050(2) . ?
O1 C1 1.285(3) . ?
N1 C11 1.331(3) . ?
N1 C9 1.335(4) . ?
C1 O2 1.234(3) . ?
C1 C2 1.498(4) . ?
C2 C8 1.381(4) . ?
C2 C3 1.386(4) . ?
N2 C15 1.335(4) . ?
N2 C14 1.459(4) . ?
C3 C4 1.385(4) . ?
N3 C22 1.335(4) . ?
N3 C23 1.450(3) . ?
O3 C15 1.231(4) . ?
N4 C27 1.333(3) . ?
N4 C26 1.344(4) . ?
N4 Co1 2.042(2) 2_445 ?
O4 C22 1.231(3) . ?
C4 C6 1.389(4) . ?
C4 C5 1.500(4) . ?
O5 C5 1.238(3) . ?
N5 O8 1.217(3) . ?
N5 O7 1.221(3) . ?
N5 C7 1.469(3) . ?
C5 O6 1.274(3) . ?
O6 Co1 1.9968(19) 1_455 ?
C6 C7 1.379(4) . ?
C7 C8 1.376(4) . ?
C9 C10 1.379(4) . ?
C10 C13 1.385(4) . ?
C11 C12 1.376(4) . ?
C12 C13 1.375(4) . ?
C13 C14 1.504(4) . ?
C15 C16 1.507(4) . ?
C16 C17 1.379(4) . ?
C16 C19 1.388(4) . ?
C17 C18 1.386(4) . ?
C18 C21 1.380(4) . ?
C19 C20 1.377(4) . ?
C20 C21 1.377(4) . ?
C21 C22 1.502(4) . ?
C23 C24 1.505(4) . ?
C24 C28 1.377(4) . ?
C24 C25 1.386(4) . ?
C25 C26 1.368(4) . ?
C27 C28 1.374(4) . ?

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
O1 Co1 O6 97.46(8) . 1_655 ?
O1 Co1 N4 113.20(9) . 2_445 ?
O6 Co1 N4 102.18(9) 1_655 2_445 ?
O1 Co1 N1 113.89(9) . . ?
O6 Co1 N1 111.96(9) 1_655 . ?
N4 Co1 N1 115.92(9) 2_445 . ?
C1 O1 Co1 103.31(18) . . ?
C11 N1 C9 117.0(2) . . ?
C11 N1 Co1 119.9(2) . . ?
C9 N1 Co1 122.74(19) . . ?
O2 C1 O1 122.9(3) . . ?
O2 C1 C2 120.6(3) . . ?
O1 C1 C2 116.5(2) . . ?
C8 C2 C3 118.9(2) . . ?
C8 C2 C1 119.9(2) . . ?
C3 C2 C1 121.2(2) . . ?
C15 N2 C14 122.8(3) . . ?
C4 C3 C2 121.8(2) . . ?
C22 N3 C23 123.1(3) . . ?
C27 N4 C26 116.4(2) . . ?
C27 N4 Co1 123.06(19) . 2_445 ?
C26 N4 Co1 120.50(19) . 2_445 ?
C3 C4 C6 119.1(2) . . ?
C3 C4 C5 119.7(2) . . ?
C6 C4 C5 121.1(2) . . ?
O8 N5 O7 123.8(3) . . ?
O8 N5 C7 117.9(3) . . ?
O7 N5 C7 118.4(3) . . ?
O5 C5 O6 123.1(3) . . ?
O5 C5 C4 119.3(3) . . ?
O6 C5 C4 117.5(2) . . ?
C5 O6 Co1 109.74(17) . 1_455 ?
C7 C6 C4 118.4(3) . . ?
C8 C7 C6 122.7(2) . . ?
C8 C7 N5 117.8(3) . . ?
C6 C7 N5 119.4(3) . . ?
C7 C8 C2 119.0(3) . . ?
N1 C9 C10 122.7(3) . . ?
C9 C10 C13 119.9(3) . . ?
N1 C11 C12 123.6(3) . . ?
C13 C12 C11 119.5(3) . . ?
C12 C13 C10 117.1(3) . . ?
C12 C13 C14 123.1(3) . . ?
C10 C13 C14 119.7(3) . . ?
N2 C14 C13 115.6(3) . . ?
O3 C15 N2 121.6(3) . . ?
O3 C15 C16 121.3(3) . . ?
N2 C15 C16 117.0(3) . . ?
C17 C16 C19 118.7(3) . . ?
C17 C16 C15 123.5(3) . . ?
C19 C16 C15 117.8(3) . . ?
C16 C17 C18 120.5(3) . . ?
C21 C18 C17 120.5(3) . . ?
C20 C19 C16 120.6(3) . . ?
C19 C20 C21 120.8(3) . . ?
C20 C21 C18 118.9(3) . . ?
C20 C21 C22 118.3(3) . . ?
C18 C21 C22 122.8(3) . . ?
O4 C22 N3 123.1(3) . . ?
O4 C22 C21 120.7(3) . . ?
N3 C22 C21 116.2(3) . . ?
N3 C23 C24 115.1(2) . . ?
C28 C24 C25 116.8(3) . . ?
C28 C24 C23 123.8(3) . . ?
C25 C24 C23 119.4(3) . . ?
C26 C25 C24 120.0(3) . . ?
N4 C26 C25 123.3(3) . . ?
N4 C27 C28 123.5(3) . . ?
C27 C28 C24 120.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.25
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.068
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1542155'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H14 Cl0 Co N3 O6'
_chemical_formula_weight         427.25

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'

_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                   8.7520(6)
_cell_length_b                   10.1217(7)
_cell_length_c                   10.4337(8)
_cell_angle_alpha                74.2640(10)
_cell_angle_beta                 73.2350(10)
_cell_angle_gamma                79.9900(10)
_cell_volume                     847.22(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2458
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      28.28

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             436
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8575
_exptl_absorpt_correction_T_max  0.8925
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6334
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         28.28
_reflns_number_total             4185
_reflns_number_gt                3545
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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)+(0.0596P)²+0.7407P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4185
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1115
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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
Co1 Co 0.65981(4) 0.31430(3) 0.94829(3) 0.02056(11) Uani 1 1 d . . .
C1 C 0.7869(3) 0.0821(2) 0.9080(3) 0.0203(4) Uani 1 1 d . . .
O1 O 0.8609(2) 0.18577(17) 0.84221(19) 0.0281(4) Uani 1 1 d . . .
N1 N 0.5343(3) 0.3434(2) 0.7903(2) 0.0273(4) Uani 1 1 d . . .
O1W O 0.4533(4) -0.0744(4) 0.6792(5) 0.1088(14) Uani 1 1 d . . .
H1WA H 0.4410 -0.0916 0.7645 0.131 Uiso 1 1 d R . .
H1WB H 0.5329 -0.1283 0.6461 0.131 Uiso 1 1 d R . .
O2 O 0.6539(2) 0.09434(17) 0.99442(19) 0.0266(4) Uani 1 1 d . . .
N2 N 0.0791(3) 0.3057(3) 0.5885(3) 0.0374(6) Uani 1 1 d . . .
H2A H -0.0102 0.2825 0.6455 0.045 Uiso 1 1 calc R . .
C2 C 0.8552(3) -0.0600(2) 0.8890(2) 0.0195(4) Uani 1 1 d . . .
O3 O 0.7652(2) -0.50814(16) 0.8791(2) 0.0276(4) Uani 1 1 d . . .
N3 N 1.2444(2) -0.2786(2) 0.8659(2) 0.0244(4) Uani 1 1 d . . .
C3 C 1.0183(3) -0.0987(2) 0.8705(2) 0.0207(4) Uani 1 1 d . . .
H3A H 1.0874 -0.0338 0.8589 0.025 Uiso 1 1 calc R . .
O4 O 0.55407(19) -0.35329(17) 0.9175(2) 0.0266(4) Uani 1 1 d . . .
C4 C 1.0786(3) -0.2359(2) 0.8695(2) 0.0191(4) Uani 1 1 d . . .
O5 O 0.2847(3) 0.2582(3) 0.4138(2) 0.0564(7) Uani 1 1 d . . .
C5 C 0.9759(3) -0.3294(2) 0.8767(2) 0.0204(4) Uani 1 1 d . . .
H5A H 1.0161 -0.4202 0.8739 0.024 Uiso 1 1 calc R . .
C6 C 0.8131(3) -0.2886(2) 0.8881(2) 0.0191(4) Uani 1 1 d . . .
C7 C 0.7014(3) -0.3897(2) 0.8959(2) 0.0191(4) Uani 1 1 d . . .
C8 C 0.7517(3) -0.1539(2) 0.8976(3) 0.0215(5) Uani 1 1 d . . .
H8A H 0.6423 -0.1270 0.9096 0.026 Uiso 1 1 calc R . .
C9 C 0.4936(3) 0.4701(3) 0.7190(3) 0.0276(5) Uani 1 1 d . . .
H9A H 0.5497 0.5420 0.7142 0.033 Uiso 1 1 calc R . .
C10 C 0.3719(3) 0.4986(3) 0.6521(3) 0.0295(5) Uani 1 1 d . . .
H10A H 0.3481 0.5880 0.6035 0.035 Uiso 1 1 calc R . .
C11 C 0.4551(4) 0.2410(3) 0.7897(3) 0.0367(6) Uani 1 1 d . . .
H11A H 0.4844 0.1516 0.8349 0.044 Uiso 1 1 calc R . .
C12 C 0.3328(4) 0.2621(3) 0.7254(3) 0.0390(7) Uani 1 1 d . . .
H12A H 0.2821 0.1878 0.7275 0.047 Uiso 1 1 calc R . .
C13 C 0.2854(3) 0.3934(3) 0.6578(3) 0.0282(5) Uani 1 1 d . . .
C14 C 0.1451(4) 0.4257(3) 0.5930(3) 0.0398(7) Uani 1 1 d . . .
H14A H 0.0607 0.4817 0.6440 0.048 Uiso 1 1 calc R . .
H14B H 0.1795 0.4804 0.4997 0.048 Uiso 1 1 calc R . .
C15 C 0.1558(4) 0.2303(3) 0.4965(3) 0.0385(7) Uani 1 1 d . . .
C16 C 0.0733(4) 0.1109(3) 0.5000(3) 0.0389(7) Uani 1 1 d . . .
C17 C -0.0917(4) 0.1193(4) 0.5289(4) 0.0484(8) Uani 1 1 d . . .
H17A H -0.1539 0.1994 0.5481 0.058 Uiso 1 1 calc R . .
C18 C -0.1646(4) 0.0081(4) 0.5291(4) 0.0496(8) Uani 1 1 d . . .
H18A H -0.2759 0.0137 0.5490 0.060 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.0223(17) 1_565 ?
Co1 O4 2.0374(17) 2_657 ?
Co1 O2 2.1530(17) . ?
Co1 N1 2.163(2) . ?
Co1 O1 2.2084(17) . ?
Co1 N3 2.246(2) 2_757 ?
Co1 C1 2.509(2) . ?
C1 O1 1.257(3) . ?
C1 O2 1.260(3) . ?
C1 C2 1.501(3) . ?
N1 C9 1.342(3) . ?
N1 C11 1.346(3) . ?
N2 C15 1.342(4) . ?
N2 C14 1.450(3) . ?
C2 C3 1.384(3) . ?
C2 C8 1.392(3) . ?
O3 C7 1.267(3) . ?
O3 Co1 2.0223(17) 1_545 ?
N3 C4 1.433(3) . ?
N3 Co1 2.246(2) 2_757 ?
C3 C4 1.400(3) . ?
O4 C7 1.250(3) . ?
O4 Co1 2.0374(17) 2_657 ?
C4 C5 1.388(3) . ?
O5 C15 1.231(4) . ?
C5 C6 1.392(3) . ?
C6 C8 1.394(3) . ?
C6 C7 1.505(3) . ?
C9 C10 1.384(4) . ?
C10 C13 1.390(3) . ?
C11 C12 1.379(4) . ?
C12 C13 1.379(4) . ?
C13 C14 1.513(4) . ?
C15 C16 1.499(4) . ?
C16 C18 1.380(5) 2_556 ?
C16 C17 1.380(5) . ?
C17 C18 1.386(4) . ?
C18 C16 1.380(5) 2_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O4 106.67(7) 1_565 2_657 ?
O3 Co1 O2 155.43(7) 1_565 . ?
O4 Co1 O2 96.05(7) 2_657 . ?
O3 Co1 N1 98.67(8) 1_565 . ?
O4 Co1 N1 89.04(8) 2_657 . ?
O2 Co1 N1 90.80(7) . . ?
O3 Co1 O1 96.68(7) 1_565 . ?
O4 Co1 O1 156.24(7) 2_657 . ?
O2 Co1 O1 60.20(6) . . ?
N1 Co1 O1 91.76(7) . . ?
O3 Co1 N3 86.41(8) 1_565 2_757 ?
O4 Co1 N3 83.23(7) 2_657 2_757 ?
O2 Co1 N3 87.11(7) . 2_757 ?
N1 Co1 N3 171.73(8) . 2_757 ?
O1 Co1 N3 94.15(7) . 2_757 ?
O3 Co1 C1 126.41(7) 1_565 . ?
O4 Co1 C1 126.20(7) 2_657 . ?
O2 Co1 C1 30.15(7) . . ?
N1 Co1 C1 91.00(7) . . ?
O1 Co1 C1 30.06(7) . . ?
N3 Co1 C1 91.21(7) 2_757 . ?
O1 C1 O2 120.7(2) . . ?
O1 C1 C2 121.4(2) . . ?
O2 C1 C2 117.9(2) . . ?
O1 C1 Co1 61.63(12) . . ?
O2 C1 Co1 59.11(11) . . ?
C2 C1 Co1 176.99(18) . . ?
C1 O1 Co1 88.31(14) . . ?
C9 N1 C11 116.7(2) . . ?
C9 N1 Co1 121.27(16) . . ?
C11 N1 Co1 119.26(18) . . ?
C1 O2 Co1 90.74(13) . . ?
C15 N2 C14 120.8(3) . . ?
C3 C2 C8 120.7(2) . . ?
C3 C2 C1 120.0(2) . . ?
C8 C2 C1 119.2(2) . . ?
C7 O3 Co1 127.09(16) . 1_545 ?
C4 N3 Co1 122.45(15) . 2_757 ?
C2 C3 C4 119.7(2) . . ?
C7 O4 Co1 149.22(17) . 2_657 ?
C5 C4 C3 119.57(19) . . ?
C5 C4 N3 121.13(19) . . ?
C3 C4 N3 119.3(2) . . ?
C4 C5 C6 120.60(19) . . ?
C5 C6 C8 119.7(2) . . ?
C5 C6 C7 120.72(19) . . ?
C8 C6 C7 119.56(19) . . ?
O4 C7 O3 124.0(2) . . ?
O4 C7 C6 119.30(19) . . ?
O3 C7 C6 116.71(19) . . ?
C2 C8 C6 119.6(2) . . ?
N1 C9 C10 123.1(2) . . ?
C9 C10 C13 119.8(2) . . ?
N1 C11 C12 123.2(3) . . ?
C11 C12 C13 120.1(2) . . ?
C12 C13 C10 117.0(2) . . ?
C12 C13 C14 123.0(2) . . ?
C10 C13 C14 120.0(2) . . ?
N2 C14 C13 114.7(2) . . ?
O5 C15 N2 122.1(3) . . ?
O5 C15 C16 122.2(3) . . ?
N2 C15 C16 115.7(3) . . ?
C18 C16 C17 119.7(3) 2_556 . ?
C18 C16 C15 119.2(3) 2_556 . ?
C17 C16 C15 121.1(3) . . ?
C16 C17 C18 119.8(3) . . ?
C16 C18 C17 120.5(3) 2_556 . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.078
