# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1514725'
_audit_update_record             
;
2016-11-03 deposited with the CCDC.
2017-01-11 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            'C26 H20 Cl2 Co N4 O4'
_chemical_formula_weight         582.29

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                   9.811(5)
_cell_length_b                   10.140(5)
_cell_length_c                   13.189(7)
_cell_angle_alpha                82.569(8)
_cell_angle_beta                 70.262(7)
_cell_angle_gamma                87.657(7)
_cell_volume                     1224.7(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1936
_cell_measurement_theta_min      0.68
_cell_measurement_theta_max      22.19

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_F_000             594
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7913
_exptl_absorpt_correction_T_max  0.8369
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_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  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_reflns_number            7402
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.653
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             5363
_reflns_number_gt                3157
_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, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_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)+(0.1049P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5363
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1950
_refine_ls_wR_factor_gt          0.1452
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.32720(7) 0.67528(6) 0.71623(5) 0.0368(2) Uani 1 1 d . . . . .
Cl1 Cl -0.07190(15) 0.75130(13) 0.61982(11) 0.0535(4) Uani 1 1 d . . . . .
Cl2 Cl 0.32668(15) 1.02362(18) 0.96972(17) 0.0827(6) Uani 1 1 d . . . . .
O2 O 0.2706(3) 0.6228(3) 0.5951(3) 0.0469(9) Uani 1 1 d . . . . .
O1 O 0.1146(4) 0.5076(4) 0.7386(3) 0.0546(9) Uani 1 1 d . . . . .
N1 N 0.4241(4) 0.5225(4) 0.7836(3) 0.0383(9) Uani 1 1 d . . . . .
O4 O 0.3150(4) 0.7874(4) 0.8693(3) 0.0576(10) Uani 1 1 d . . . . .
O3 O 0.1515(4) 0.7841(4) 0.7900(3) 0.0584(10) Uani 1 1 d . . . . .
N3 N 0.6506(4) -0.0284(4) 0.5877(3) 0.0406(9) Uani 1 1 d . . . . .
N2 N 0.5926(4) 0.3902(4) 0.8188(3) 0.0416(10) Uani 1 1 d . . . . .
N4 N 0.4933(4) -0.1938(4) 0.6276(3) 0.0398(9) Uani 1 1 d . . . . .
C19 C -0.1054(5) 0.5876(4) 0.4843(4) 0.0347(10) Uani 1 1 d . . . . .
H19 H -0.1755 0.6476 0.4747 0.042 Uiso 1 1 calc R U . . .
C1 C 0.5566(5) 0.4768(5) 0.7475(4) 0.0405(11) Uani 1 1 d . . . . .
H1 H 0.6200 0.5029 0.6779 0.049 Uiso 1 1 calc R U . . .
C21 C 0.0752(4) 0.5233(4) 0.5706(4) 0.0339(10) Uani 1 1 d . . . . .
C2 C 0.3671(5) 0.4611(4) 0.8893(4) 0.0378(11) Uani 1 1 d . . . . .
C22 C 0.1572(5) 0.5506(5) 0.6423(4) 0.0384(11) Uani 1 1 d . . . . .
C13 C 0.6762(5) -0.0847(4) 0.4928(4) 0.0390(11) Uani 1 1 d . . . . .
C18 C 0.5775(5) -0.1875(5) 0.5180(4) 0.0377(11) Uani 1 1 d . . . . .
C20 C -0.0318(5) 0.6095(4) 0.5534(4) 0.0358(10) Uani 1 1 d . . . . .
C17 C 0.5769(5) -0.2663(5) 0.4393(4) 0.0431(12) Uani 1 1 d . . . . .
H17 H 0.5112 -0.3359 0.4554 0.052 Uiso 1 1 calc R U . . .
C7 C 0.4744(5) 0.3799(4) 0.9141(4) 0.0386(11) Uani 1 1 d . . . . .
C26 C 0.1960(5) 0.8231(5) 0.8615(4) 0.0426(12) Uani 1 1 d . . . . .
C11 C 0.7339(5) 0.0836(5) 0.5973(4) 0.0465(12) Uani 1 1 d . . . . .
H11A H 0.7301 0.1565 0.5429 0.056 Uiso 1 1 calc R U . . .
H11B H 0.8343 0.0567 0.5806 0.056 Uiso 1 1 calc R U . . .
C25 C 0.0990(5) 0.9154(4) 0.9346(4) 0.0377(11) Uani 1 1 d . . . . .
C3 C 0.2324(5) 0.4718(5) 0.9678(4) 0.0477(13) Uani 1 1 d . . . . .
H3 H 0.1600 0.5240 0.9523 0.057 Uiso 1 1 calc R U . . .
C12 C 0.5425(5) -0.0975(5) 0.6633(4) 0.0393(11) Uani 1 1 d . . . . .
H12 H 0.5053 -0.0791 0.7348 0.047 Uiso 1 1 calc R U . . .
C9 C 0.7803(5) 0.2501(5) 0.7038(4) 0.0470(13) Uani 1 1 d . . . . .
H9A H 0.8778 0.2170 0.6928 0.056 Uiso 1 1 calc R U . . .
H9B H 0.7843 0.3144 0.6416 0.056 Uiso 1 1 calc R U . . .
C6 C 0.4527(6) 0.3127(5) 1.0149(4) 0.0484(13) Uani 1 1 d . . . . .
H6 H 0.5250 0.2604 1.0305 0.058 Uiso 1 1 calc R U . . .
C10 C 0.6844(5) 0.1339(5) 0.7058(4) 0.0436(12) Uani 1 1 d . . . . .
H10A H 0.6896 0.0629 0.7612 0.052 Uiso 1 1 calc R U . . .
H10B H 0.5846 0.1629 0.7234 0.052 Uiso 1 1 calc R U . . .
C15 C 0.7749(6) -0.1343(6) 0.3139(5) 0.0575(15) Uani 1 1 d . . . . .
H15 H 0.8409 -0.1174 0.2439 0.069 Uiso 1 1 calc R U . . .
C14 C 0.7784(6) -0.0560(5) 0.3900(4) 0.0503(13) Uani 1 1 d . . . . .
H14 H 0.8455 0.0125 0.3739 0.060 Uiso 1 1 calc R U . . .
C23 C 0.0485(5) 1.0878(5) 1.0502(4) 0.0468(12) Uani 1 1 d . . . . .
H23 H 0.0825 1.1469 1.0846 0.056 Uiso 1 1 calc R U . . .
C16 C 0.6766(6) -0.2379(5) 0.3368(4) 0.0513(13) Uani 1 1 d . . . . .
H16 H 0.6783 -0.2887 0.2825 0.062 Uiso 1 1 calc R U . . .
C24 C 0.1453(5) 1.0055(5) 0.9854(4) 0.0460(12) Uani 1 1 d . . . . .
C8 C 0.7336(5) 0.3221(5) 0.8043(5) 0.0527(14) Uani 1 1 d . . . . .
H8A H 0.7253 0.2585 0.8678 0.063 Uiso 1 1 calc R U . . .
H8B H 0.8068 0.3870 0.7980 0.063 Uiso 1 1 calc R U . . .
C5 C 0.3196(7) 0.3258(5) 1.0924(5) 0.0602(16) Uani 1 1 d . . . . .
H5 H 0.3017 0.2824 1.1622 0.072 Uiso 1 1 calc R U . . .
C4 C 0.2091(6) 0.4037(6) 1.0682(5) 0.0557(14) Uani 1 1 d . . . . .
H4 H 0.1191 0.4085 1.1218 0.067 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 O2 1.997(3) . ?
Co1 O3 2.031(3) . ?
Co1 N1 2.046(4) . ?
Co1 N4 2.067(4) 1_565 ?
Co1 O4 2.409(4) . ?
Cl1 C20 1.742(5) . ?
Cl2 C24 1.735(5) . ?
O2 C22 1.281(6) . ?
O1 C22 1.221(6) . ?
N1 C1 1.312(6) . ?
N1 C2 1.387(6) . ?
O4 C26 1.241(6) . ?
O3 C26 1.275(6) . ?
N3 C12 1.333(6) . ?
N3 C13 1.384(6) . ?
N3 C11 1.468(6) . ?
N2 C1 1.328(6) . ?
N2 C7 1.388(6) . ?
N2 C8 1.485(6) . ?
N4 C12 1.311(6) . ?
N4 C18 1.396(6) . ?
N4 Co1 2.067(4) 1_545 ?
C19 C20 1.382(6) . ?
C19 C21 1.384(6) 2_566 ?
C19 H19 0.9300 . ?
C1 H1 0.9300 . ?
C21 C19 1.384(6) 2_566 ?
C21 C20 1.397(6) . ?
C21 C22 1.490(6) . ?
C2 C3 1.387(6) . ?
C2 C7 1.408(6) . ?
C13 C18 1.382(7) . ?
C13 C14 1.391(7) . ?
C18 C17 1.391(7) . ?
C17 C16 1.377(7) . ?
C17 H17 0.9300 . ?
C7 C6 1.366(7) . ?
C26 C25 1.501(6) . ?
C11 C10 1.498(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C25 C24 1.375(7) . ?
C25 C23 1.393(6) 2_577 ?
C3 C4 1.362(8) . ?
C3 H3 0.9300 . ?
C12 H12 0.9300 . ?
C9 C8 1.521(7) . ?
C9 C10 1.530(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C6 C5 1.374(8) . ?
C6 H6 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C15 C14 1.368(8) . ?
C15 C16 1.389(8) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
C23 C24 1.378(7) . ?
C23 C25 1.393(6) 2_577 ?
C23 H23 0.9300 . ?
C16 H16 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C5 C4 1.413(8) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O3 100.20(15) . . ?
O2 Co1 N1 111.97(15) . . ?
O3 Co1 N1 128.83(17) . . ?
O2 Co1 N4 99.24(15) . 1_565 ?
O3 Co1 N4 107.83(16) . 1_565 ?
N1 Co1 N4 105.03(16) . 1_565 ?
O2 Co1 O4 158.50(13) . . ?
O3 Co1 O4 58.52(14) . . ?
N1 Co1 O4 86.41(14) . . ?
N4 Co1 O4 85.90(15) 1_565 . ?
C22 O2 Co1 104.6(3) . . ?
C1 N1 C2 104.9(4) . . ?
C1 N1 Co1 129.6(3) . . ?
C2 N1 Co1 124.6(3) . . ?
C26 O4 Co1 81.8(3) . . ?
C26 O3 Co1 98.2(3) . . ?
C12 N3 C13 106.5(4) . . ?
C12 N3 C11 129.5(4) . . ?
C13 N3 C11 124.0(4) . . ?
C1 N2 C7 106.7(4) . . ?
C1 N2 C8 127.9(4) . . ?
C7 N2 C8 125.4(4) . . ?
C12 N4 C18 104.8(4) . . ?
C12 N4 Co1 126.9(3) . 1_545 ?
C18 N4 Co1 128.4(3) . 1_545 ?
C20 C19 C21 120.3(4) . 2_566 ?
C20 C19 H19 119.8 . . ?
C21 C19 H19 119.8 2_566 . ?
N1 C1 N2 114.4(4) . . ?
N1 C1 H1 122.8 . . ?
N2 C1 H1 122.8 . . ?
C19 C21 C20 117.3(4) 2_566 . ?
C19 C21 C22 120.9(4) 2_566 . ?
C20 C21 C22 121.9(4) . . ?
N1 C2 C3 131.1(5) . . ?
N1 C2 C7 108.8(4) . . ?
C3 C2 C7 120.0(5) . . ?
O1 C22 O2 124.6(4) . . ?
O1 C22 C21 120.7(4) . . ?
O2 C22 C21 114.7(4) . . ?
C18 C13 N3 106.1(4) . . ?
C18 C13 C14 122.3(5) . . ?
N3 C13 C14 131.5(5) . . ?
C13 C18 C17 120.3(5) . . ?
C13 C18 N4 108.8(4) . . ?
C17 C18 N4 130.9(4) . . ?
C19 C20 C21 122.4(4) . . ?
C19 C20 Cl1 118.8(3) . . ?
C21 C20 Cl1 118.8(4) . . ?
C16 C17 C18 117.9(5) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 H17 121.1 . . ?
C6 C7 N2 132.6(5) . . ?
C6 C7 C2 122.3(5) . . ?
N2 C7 C2 105.1(4) . . ?
O4 C26 O3 121.4(5) . . ?
O4 C26 C25 121.6(5) . . ?
O3 C26 C25 116.9(4) . . ?
N3 C11 C10 115.6(4) . . ?
N3 C11 H11A 108.4 . . ?
C10 C11 H11A 108.4 . . ?
N3 C11 H11B 108.4 . . ?
C10 C11 H11B 108.4 . . ?
H11A C11 H11B 107.4 . . ?
C24 C25 C23 117.4(4) . 2_577 ?
C24 C25 C26 124.8(4) . . ?
C23 C25 C26 117.7(4) 2_577 . ?
C4 C3 C2 118.1(5) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
N4 C12 N3 113.8(4) . . ?
N4 C12 H12 123.1 . . ?
N3 C12 H12 123.1 . . ?
C8 C9 C10 116.1(4) . . ?
C8 C9 H9A 108.3 . . ?
C10 C9 H9A 108.3 . . ?
C8 C9 H9B 108.3 . . ?
C10 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C7 C6 C5 117.1(5) . . ?
C7 C6 H6 121.5 . . ?
C5 C6 H6 121.5 . . ?
C11 C10 C9 109.9(4) . . ?
C11 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C14 C15 C16 122.7(5) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C14 C13 116.2(5) . . ?
C15 C14 H14 121.9 . . ?
C13 C14 H14 121.9 . . ?
C24 C23 C25 121.6(5) . 2_577 ?
C24 C23 H23 119.2 . . ?
C25 C23 H23 119.2 2_577 . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C25 C24 C23 120.9(5) . . ?
C25 C24 Cl2 122.1(4) . . ?
C23 C24 Cl2 116.9(4) . . ?
N2 C8 C9 111.4(4) . . ?
N2 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C6 C5 C4 121.5(6) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C3 C4 C5 121.0(5) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?

_refine_diff_density_max         0.595
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.182

####################################################################### 
# 
# 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 1514726'
_audit_update_record             
;
2016-11-03 deposited with the CCDC.
2017-01-11 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            'C30 H26 Cl2 Co N4 O4'
_chemical_formula_weight         636.38

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   20.910(3)
_cell_length_b                   11.6409(15)
_cell_length_c                   12.3090(16)
_cell_angle_alpha                90
_cell_angle_beta                 116.005(2)
_cell_angle_gamma                90
_cell_volume                     2692.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2816
_cell_measurement_theta_min      1.18
_cell_measurement_theta_max      24.16

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_F_000             1308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7896
_exptl_absorpt_correction_T_max  0.8612
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_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  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8088
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.058
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3051
_reflns_number_gt                2152
_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, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_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)+(0.0431P)²+0.2677P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3051
_refine_ls_number_parameters     188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.46745(4) 0.7500 0.02352(16) Uani 1 2 d S T P . .
Cl1 Cl 0.13531(4) 0.40763(6) 0.30913(7) 0.0399(2) Uani 1 1 d . . . . .
O1 O 0.40848(10) 0.43152(17) 0.58207(18) 0.0335(5) Uani 1 1 d . . . . .
O2 O 0.42732(9) 0.32965(16) 0.74222(18) 0.0335(5) Uani 1 1 d . . . . .
N2 N 0.54232(11) 0.59123(18) 0.6757(2) 0.0283(5) Uani 1 1 d . . . . .
N1 N 0.53436(11) 0.75069(17) 0.5697(2) 0.0280(5) Uani 1 1 d . . . . .
C13 C 0.26602(13) 0.3571(2) 0.4740(2) 0.0257(6) Uani 1 1 d . . . . .
H13 H 0.2764 0.4298 0.4546 0.031 Uiso 1 1 calc R U . . .
C12 C 0.19788(13) 0.3153(2) 0.4128(2) 0.0247(6) Uani 1 1 d . . . . .
C2 C 0.60832(14) 0.6469(2) 0.7245(2) 0.0249(6) Uani 1 1 d . . . . .
C14 C 0.31990(13) 0.2942(2) 0.5638(2) 0.0232(6) Uani 1 1 d . . . . .
C15 C 0.39084(13) 0.3529(2) 0.6340(3) 0.0250(6) Uani 1 1 d . . . . .
C3 C 0.60352(14) 0.7467(2) 0.6594(2) 0.0251(6) Uani 1 1 d . . . . .
C5 C 0.72539(14) 0.7893(2) 0.7828(3) 0.0268(6) Uani 1 1 d . . . . .
C4 C 0.66151(14) 0.8199(2) 0.6887(3) 0.0288(6) Uani 1 1 d . . . . .
H4 H 0.6572 0.8876 0.6459 0.035 Uiso 1 1 calc R U . . .
C6 C 0.73190(14) 0.6850(2) 0.8462(2) 0.0266(6) Uani 1 1 d . . . . .
C1 C 0.50150(14) 0.6561(2) 0.5834(3) 0.0311(7) Uani 1 1 d . . . . .
H1 H 0.4544 0.6383 0.5325 0.037 Uiso 1 1 calc R U . . .
C7 C 0.67319(14) 0.6156(2) 0.8184(3) 0.0276(6) Uani 1 1 d . . . . .
H7 H 0.6770 0.5487 0.8621 0.033 Uiso 1 1 calc R U . . .
C11 C 0.49129(14) 0.9502(2) 0.5153(3) 0.0308(7) Uani 1 1 d . . . . .
H11 H 0.4695 0.9512 0.5670 0.037 Uiso 1 1 calc R U . . .
C10 C 0.50407(15) 0.8355(2) 0.4728(3) 0.0336(7) Uani 1 1 d . . . . .
H10A H 0.4593 0.8064 0.4114 0.040 Uiso 1 1 calc R U . . .
H10B H 0.5361 0.8455 0.4356 0.040 Uiso 1 1 calc R U . . .
C9 C 0.78918(15) 0.8678(2) 0.8203(3) 0.0388(7) Uani 1 1 d . . . . .
H9A H 0.7750 0.9383 0.7756 0.058 Uiso 1 1 calc R U . . .
H9B H 0.8251 0.8311 0.8040 0.058 Uiso 1 1 calc R U . . .
H9C H 0.8078 0.8839 0.9052 0.058 Uiso 1 1 calc R U . . .
C8 C 0.80323(14) 0.6472(3) 0.9444(3) 0.0389(7) Uani 1 1 d . . . . .
H8A H 0.7979 0.5747 0.9767 0.058 Uiso 1 1 calc R U . . .
H8B H 0.8202 0.7036 1.0077 0.058 Uiso 1 1 calc R U . . .
H8C H 0.8367 0.6394 0.9109 0.058 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 N2 2.099(2) . ?
Co1 N2 2.099(2) 2_656 ?
Co1 O1 2.1543(19) . ?
Co1 O1 2.1543(19) 2_656 ?
Co1 O2 2.1828(18) 2_656 ?
Co1 O2 2.1828(18) . ?
Co1 C15 2.483(3) . ?
Co1 C15 2.483(3) 2_656 ?
Cl1 C12 1.741(3) . ?
O1 C15 1.260(3) . ?
O2 C15 1.240(3) . ?
N2 C1 1.319(3) . ?
N2 C2 1.399(3) . ?
N1 C1 1.346(3) . ?
N1 C3 1.383(3) . ?
N1 C10 1.462(3) . ?
C13 C12 1.376(3) . ?
C13 C14 1.391(4) . ?
C13 H13 0.9300 . ?
C12 C14 1.393(3) 7_556 ?
C2 C3 1.390(3) . ?
C2 C7 1.391(4) . ?
C14 C12 1.393(3) 7_556 ?
C14 C15 1.513(3) . ?
C3 C4 1.394(4) . ?
C5 C4 1.377(4) . ?
C5 C6 1.416(4) . ?
C5 C9 1.513(3) . ?
C4 H4 0.9300 . ?
C6 C7 1.382(4) . ?
C6 C8 1.516(4) . ?
C1 H1 0.9300 . ?
C7 H7 0.9300 . ?
C11 C11 1.319(5) 5_676 ?
C11 C10 1.500(4) . ?
C11 H11 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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
N2 Co1 N2 93.31(12) . 2_656 ?
N2 Co1 O1 94.70(8) . . ?
N2 Co1 O1 100.64(8) 2_656 . ?
N2 Co1 O1 100.64(8) . 2_656 ?
N2 Co1 O1 94.70(8) 2_656 2_656 ?
O1 Co1 O1 157.61(11) . 2_656 ?
N2 Co1 O2 96.03(8) . 2_656 ?
N2 Co1 O2 154.66(8) 2_656 2_656 ?
O1 Co1 O2 102.00(7) . 2_656 ?
O1 Co1 O2 60.44(7) 2_656 2_656 ?
N2 Co1 O2 154.66(8) . . ?
N2 Co1 O2 96.03(8) 2_656 . ?
O1 Co1 O2 60.44(7) . . ?
O1 Co1 O2 102.00(7) 2_656 . ?
O2 Co1 O2 85.40(10) 2_656 . ?
N2 Co1 C15 125.08(9) . . ?
N2 Co1 C15 99.33(8) 2_656 . ?
O1 Co1 C15 30.50(8) . . ?
O1 Co1 C15 130.78(9) 2_656 . ?
O2 Co1 C15 94.44(8) 2_656 . ?
O2 Co1 C15 29.95(8) . . ?
N2 Co1 C15 99.33(8) . 2_656 ?
N2 Co1 C15 125.08(9) 2_656 2_656 ?
O1 Co1 C15 130.79(9) . 2_656 ?
O1 Co1 C15 30.50(8) 2_656 2_656 ?
O2 Co1 C15 29.95(8) 2_656 2_656 ?
O2 Co1 C15 94.45(8) . 2_656 ?
C15 Co1 C15 115.07(12) . 2_656 ?
C15 O1 Co1 89.34(16) . . ?
C15 O2 Co1 88.57(15) . . ?
C1 N2 C2 104.4(2) . . ?
C1 N2 Co1 122.09(18) . . ?
C2 N2 Co1 130.95(19) . . ?
C1 N1 C3 106.6(2) . . ?
C1 N1 C10 126.3(2) . . ?
C3 N1 C10 127.0(2) . . ?
C12 C13 C14 122.1(2) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C13 C12 C14 121.1(2) . 7_556 ?
C13 C12 Cl1 116.6(2) . . ?
C14 C12 Cl1 122.25(19) 7_556 . ?
C3 C2 C7 119.7(2) . . ?
C3 C2 N2 109.3(2) . . ?
C7 C2 N2 130.9(2) . . ?
C13 C14 C12 116.7(2) . 7_556 ?
C13 C14 C15 117.7(2) . . ?
C12 C14 C15 125.4(2) 7_556 . ?
O2 C15 O1 121.6(2) . . ?
O2 C15 C14 120.1(2) . . ?
O1 C15 C14 118.0(2) . . ?
O2 C15 Co1 61.48(13) . . ?
O1 C15 Co1 60.16(13) . . ?
C14 C15 Co1 173.93(17) . . ?
N1 C3 C2 105.9(2) . . ?
N1 C3 C4 132.3(2) . . ?
C2 C3 C4 121.8(3) . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 C9 120.0(3) . . ?
C6 C5 C9 119.4(3) . . ?
C5 C4 C3 118.1(2) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C7 C6 C5 120.3(2) . . ?
C7 C6 C8 118.9(2) . . ?
C5 C6 C8 120.7(2) . . ?
N2 C1 N1 113.8(2) . . ?
N2 C1 H1 123.1 . . ?
N1 C1 H1 123.1 . . ?
C6 C7 C2 119.3(2) . . ?
C6 C7 H7 120.4 . . ?
C2 C7 H7 120.4 . . ?
C11 C11 C10 124.6(4) 5_676 . ?
C11 C11 H11 117.7 5_676 . ?
C10 C11 H11 117.7 . . ?
N1 C10 C11 113.3(2) . . ?
N1 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
N1 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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 1514727'
_audit_update_record             
;
2016-11-03 deposited with the CCDC.
2017-01-11 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            'C32 H24 Cl2 Co N4 O4'
_chemical_formula_weight         658.38

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

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

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

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

_cell_length_a                   9.7424(7)
_cell_length_b                   16.9341(13)
_cell_length_c                   18.1411(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.617(2)
_cell_angle_gamma                90
_cell_volume                     2959.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2301
_cell_measurement_theta_min      0.11
_cell_measurement_theta_max      21.38

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             1348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.805
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7986
_exptl_absorpt_correction_T_max  0.8536
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_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  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            83301
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.547
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_full        25.242
_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             7327
_reflns_number_gt                5828
_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, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_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)+(0.0426P)²+4.3537P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7327
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1340
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.72594(4) 0.19466(2) 0.63146(2) 0.03013(11) Uani 1 1 d . . . . .
Cl2 Cl 0.14064(9) 0.44790(5) 0.72136(6) 0.0593(2) Uani 1 1 d . . . . .
Cl1 Cl 0.75793(10) 0.37505(7) 0.84048(6) 0.0672(3) Uani 1 1 d . . . . .
O1 O 0.7156(2) 0.28697(13) 0.70301(13) 0.0481(6) Uani 1 1 d . . . . .
O2 O 0.5084(3) 0.25012(15) 0.65219(14) 0.0537(6) Uani 1 1 d . . . . .
O3 O 0.3619(3) 0.58066(14) 0.89428(13) 0.0517(6) Uani 1 1 d . . . . .
N1 N 0.7088(2) 0.25750(14) 0.53293(13) 0.0335(5) Uani 1 1 d . . . . .
O4 O 0.2853(3) 0.60568(14) 0.77741(14) 0.0568(6) Uani 1 1 d . . . . .
N4 N -0.0640(2) 0.32919(15) 0.14629(14) 0.0371(5) Uani 1 1 d . . . . .
N2 N 0.6272(3) 0.30932(15) 0.42271(13) 0.0366(5) Uani 1 1 d . . . . .
N3 N 0.1597(3) 0.32988(16) 0.19255(15) 0.0431(6) Uani 1 1 d . . . . .
C2 C 0.8077(3) 0.30986(16) 0.51271(16) 0.0325(6) Uani 1 1 d . . . . .
C18 C 0.0089(3) 0.35879(17) 0.09246(18) 0.0385(7) Uani 1 1 d . . . . .
C15 C 0.3152(3) 0.39126(17) 0.29901(16) 0.0338(6) Uani 1 1 d . . . . .
C31 C 0.5856(3) 0.29330(17) 0.69536(17) 0.0389(7) Uani 1 1 d . . . . .
C7 C 0.7574(3) 0.34118(17) 0.44313(16) 0.0350(6) Uani 1 1 d . . . . .
C10 C 0.4353(3) 0.39001(17) 0.35184(15) 0.0348(6) Uani 1 1 d . . . . .
C23 C 0.1507(3) 0.35983(18) 0.12082(19) 0.0419(7) Uani 1 1 d . . . . .
C25 C 0.5218(3) 0.35560(16) 0.73899(16) 0.0361(6) Uani 1 1 d . . . . .
C1 C 0.6034(3) 0.25922(18) 0.47758(16) 0.0357(6) Uani 1 1 d . . . . .
C30 C 0.3823(3) 0.37376(16) 0.71627(17) 0.0374(6) Uani 1 1 d . . . . .
H30 H 0.3314 0.3443 0.6783 0.045 Uiso 1 1 calc R U . . .
C17 C 0.0289(3) 0.31296(18) 0.20532(18) 0.0403(7) Uani 1 1 d . . . . .
C3 C 0.9376(3) 0.33198(19) 0.54913(18) 0.0415(7) Uani 1 1 d . . . . .
H3 H 0.9721 0.3122 0.5961 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2259(3) 0.45537(19) 0.29665(19) 0.0434(7) Uani 1 1 d . . . . .
H14 H 0.1462 0.4564 0.2613 0.052 Uiso 1 1 calc R U . . .
C28 C 0.3918(3) 0.48163(17) 0.80367(17) 0.0390(7) Uani 1 1 d . . . . .
C32 C 0.3404(3) 0.56056(18) 0.82736(18) 0.0407(7) Uani 1 1 d . . . . .
C27 C 0.5269(3) 0.45935(19) 0.83053(18) 0.0436(7) Uani 1 1 d . . . . .
H27 H 0.5760 0.4868 0.8704 0.052 Uiso 1 1 calc R U . . .
C26 C 0.5905(3) 0.39718(18) 0.79932(17) 0.0403(7) Uani 1 1 d . . . . .
C29 C 0.3179(3) 0.43449(17) 0.74883(18) 0.0396(7) Uani 1 1 d . . . . .
C9 C 0.5367(3) 0.32204(19) 0.35163(16) 0.0409(7) Uani 1 1 d . . . . .
H9A H 0.4845 0.2740 0.3384 0.049 Uiso 1 1 calc R U . . .
H9B H 0.5942 0.3318 0.3133 0.049 Uiso 1 1 calc R U . . .
C19 C -0.0374(3) 0.3842(2) 0.0203(2) 0.0477(8) Uani 1 1 d . . . . .
H19 H -0.1312 0.3835 0.0004 0.057 Uiso 1 1 calc R U . . .
C13 C 0.2529(4) 0.51756(19) 0.34567(19) 0.0466(8) Uani 1 1 d . . . . .
H13 H 0.1914 0.5598 0.3440 0.056 Uiso 1 1 calc R U . . .
C16 C 0.2869(3) 0.3223(2) 0.2460(2) 0.0499(9) Uani 1 1 d . . . . .
H16A H 0.3647 0.3165 0.2187 0.060 Uiso 1 1 calc R U . . .
H16B H 0.2813 0.2745 0.2748 0.060 Uiso 1 1 calc R U . . .
C22 C 0.2500(3) 0.3857(2) 0.0795(2) 0.0529(9) Uani 1 1 d . . . . .
H22 H 0.3440 0.3859 0.0987 0.063 Uiso 1 1 calc R U . . .
C6 C 0.8332(4) 0.3940(2) 0.40669(19) 0.0507(8) Uani 1 1 d . . . . .
H6 H 0.7985 0.4148 0.3602 0.061 Uiso 1 1 calc R U . . .
C11 C 0.4629(4) 0.4531(2) 0.39974(19) 0.0564(10) Uani 1 1 d . . . . .
H11 H 0.5436 0.4533 0.4344 0.068 Uiso 1 1 calc R U . . .
C8 C 0.4752(3) 0.2118(2) 0.4748(2) 0.0530(9) Uani 1 1 d . . . . .
H8A H 0.4914 0.1689 0.5097 0.080 Uiso 1 1 calc R U . . .
H8B H 0.4491 0.1911 0.4254 0.080 Uiso 1 1 calc R U . . .
H8C H 0.4018 0.2446 0.4875 0.080 Uiso 1 1 calc R U . . .
C4 C 1.0134(4) 0.3839(2) 0.5135(2) 0.0537(9) Uani 1 1 d . . . . .
H4 H 1.1007 0.3994 0.5368 0.064 Uiso 1 1 calc R U . . .
C24 C 0.0007(4) 0.2792(2) 0.27666(19) 0.0553(9) Uani 1 1 d . . . . .
H24A H -0.0974 0.2800 0.2780 0.083 Uiso 1 1 calc R U . . .
H24B H 0.0476 0.3099 0.3173 0.083 Uiso 1 1 calc R U . . .
H24C H 0.0337 0.2257 0.2810 0.083 Uiso 1 1 calc R U . . .
C20 C 0.0615(4) 0.4105(2) -0.0207(2) 0.0585(9) Uani 1 1 d . . . . .
H20 H 0.0336 0.4284 -0.0691 0.070 Uiso 1 1 calc R U . . .
C12 C 0.3712(4) 0.5164(2) 0.3968(2) 0.0595(10) Uani 1 1 d . . . . .
H12 H 0.3906 0.5583 0.4300 0.071 Uiso 1 1 calc R U . . .
C21 C 0.2021(4) 0.4111(2) 0.0082(3) 0.0625(10) Uani 1 1 d . . . . .
H21 H 0.2655 0.4291 -0.0215 0.075 Uiso 1 1 calc R U . . .
C5 C 0.9628(4) 0.4138(2) 0.4435(2) 0.0598(10) Uani 1 1 d . . . . .
H5 H 1.0179 0.4482 0.4207 0.072 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 2.044(2) . ?
Co1 N4 2.064(2) 4_666 ?
Co1 N1 2.065(2) . ?
Co1 O3 2.135(2) 2_646 ?
Co1 O4 2.251(2) 2_646 ?
Co1 O2 2.398(2) . ?
Co1 C32 2.506(3) 2_646 ?
Cl2 C29 1.739(3) . ?
Cl1 C26 1.730(3) . ?
O1 C31 1.258(4) . ?
O2 C31 1.240(4) . ?
O3 C32 1.248(4) . ?
O3 Co1 2.135(2) 2_656 ?
N1 C1 1.325(3) . ?
N1 C2 1.398(4) . ?
O4 C32 1.244(4) . ?
O4 Co1 2.251(2) 2_656 ?
N4 C17 1.323(4) . ?
N4 C18 1.384(4) . ?
N4 Co1 2.064(2) 4_465 ?
N2 C1 1.354(4) . ?
N2 C7 1.378(4) . ?
N2 C9 1.465(3) . ?
N3 C17 1.359(4) . ?
N3 C23 1.387(4) . ?
N3 C16 1.460(4) . ?
C2 C3 1.389(4) . ?
C2 C7 1.389(4) . ?
C18 C19 1.388(5) . ?
C18 C23 1.400(4) . ?
C15 C14 1.388(4) . ?
C15 C10 1.397(4) . ?
C15 C16 1.512(4) . ?
C31 C25 1.508(4) . ?
C7 C6 1.388(4) . ?
C10 C11 1.377(4) . ?
C10 C9 1.517(4) . ?
C23 C22 1.382(5) . ?
C25 C26 1.386(4) . ?
C25 C30 1.394(4) . ?
C1 C8 1.479(4) . ?
C30 C29 1.382(4) . ?
C30 H30 0.9300 . ?
C17 C24 1.478(5) . ?
C3 C4 1.370(5) . ?
C3 H3 0.9300 . ?
C14 C13 1.378(4) . ?
C14 H14 0.9300 . ?
C28 C27 1.385(4) . ?
C28 C29 1.390(4) . ?
C28 C32 1.512(4) . ?
C32 Co1 2.506(3) 2_656 ?
C27 C26 1.385(4) . ?
C27 H27 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C19 C20 1.376(5) . ?
C19 H19 0.9300 . ?
C13 C12 1.368(5) . ?
C13 H13 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C22 C21 1.375(6) . ?
C22 H22 0.9300 . ?
C6 C5 1.378(5) . ?
C6 H6 0.9300 . ?
C11 C12 1.392(5) . ?
C11 H11 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C4 C5 1.388(5) . ?
C4 H4 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C20 C21 1.392(5) . ?
C20 H20 0.9300 . ?
C12 H12 0.9300 . ?
C21 H21 0.9300 . ?
C5 H5 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N4 102.07(10) . 4_666 ?
O1 Co1 N1 98.64(10) . . ?
N4 Co1 N1 99.43(10) 4_666 . ?
O1 Co1 O3 140.74(10) . 2_646 ?
N4 Co1 O3 102.05(10) 4_666 2_646 ?
N1 Co1 O3 107.38(9) . 2_646 ?
O1 Co1 O4 91.90(9) . 2_646 ?
N4 Co1 O4 85.96(10) 4_666 2_646 ?
N1 Co1 O4 166.83(9) . 2_646 ?
O3 Co1 O4 59.57(9) 2_646 2_646 ?
O1 Co1 O2 58.14(9) . . ?
N4 Co1 O2 159.78(9) 4_666 . ?
N1 Co1 O2 88.56(9) . . ?
O3 Co1 O2 93.08(9) 2_646 . ?
O4 Co1 O2 90.33(10) 2_646 . ?
O1 Co1 C32 117.67(10) . 2_646 ?
N4 Co1 C32 94.54(10) 4_666 2_646 ?
N1 Co1 C32 137.21(10) . 2_646 ?
O3 Co1 C32 29.86(10) 2_646 2_646 ?
O4 Co1 C32 29.71(9) 2_646 2_646 ?
O2 Co1 C32 91.98(9) . 2_646 ?
C31 O1 Co1 98.03(19) . . ?
C31 O2 Co1 82.15(19) . . ?
C32 O3 Co1 91.8(2) . 2_656 ?
C1 N1 C2 105.9(2) . . ?
C1 N1 Co1 128.4(2) . . ?
C2 N1 Co1 125.73(18) . . ?
C32 O4 Co1 86.53(19) . 2_656 ?
C17 N4 C18 106.6(2) . . ?
C17 N4 Co1 127.6(2) . 4_465 ?
C18 N4 Co1 125.61(19) . 4_465 ?
C1 N2 C7 107.5(2) . . ?
C1 N2 C9 126.3(3) . . ?
C7 N2 C9 126.0(3) . . ?
C17 N3 C23 107.9(2) . . ?
C17 N3 C16 126.3(3) . . ?
C23 N3 C16 125.7(3) . . ?
C3 C2 C7 120.1(3) . . ?
C3 C2 N1 131.4(3) . . ?
C7 C2 N1 108.5(2) . . ?
N4 C18 C19 130.5(3) . . ?
N4 C18 C23 109.1(3) . . ?
C19 C18 C23 120.4(3) . . ?
C14 C15 C10 119.3(3) . . ?
C14 C15 C16 122.1(3) . . ?
C10 C15 C16 118.6(3) . . ?
O2 C31 O1 121.7(3) . . ?
O2 C31 C25 119.0(3) . . ?
O1 C31 C25 119.3(3) . . ?
N2 C7 C6 131.2(3) . . ?
N2 C7 C2 106.3(2) . . ?
C6 C7 C2 122.6(3) . . ?
C11 C10 C15 119.0(3) . . ?
C11 C10 C9 121.6(3) . . ?
C15 C10 C9 119.2(2) . . ?
C22 C23 N3 132.4(3) . . ?
C22 C23 C18 122.5(3) . . ?
N3 C23 C18 105.1(3) . . ?
C26 C25 C30 117.1(3) . . ?
C26 C25 C31 125.6(3) . . ?
C30 C25 C31 117.4(3) . . ?
N1 C1 N2 111.9(3) . . ?
N1 C1 C8 124.6(3) . . ?
N2 C1 C8 123.5(3) . . ?
C29 C30 C25 121.5(3) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?
N4 C17 N3 111.3(3) . . ?
N4 C17 C24 126.5(3) . . ?
N3 C17 C24 122.2(3) . . ?
C4 C3 C2 117.8(3) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C13 C14 C15 121.3(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C27 C28 C29 117.3(3) . . ?
C27 C28 C32 118.6(3) . . ?
C29 C28 C32 123.6(3) . . ?
O4 C32 O3 122.1(3) . . ?
O4 C32 C28 117.5(3) . . ?
O3 C32 C28 120.2(3) . . ?
O4 C32 Co1 63.76(17) . 2_656 ?
O3 C32 Co1 58.39(16) . 2_656 ?
C28 C32 Co1 175.7(2) . 2_656 ?
C26 C27 C28 121.5(3) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 Cl1 116.0(2) . . ?
C25 C26 Cl1 122.9(2) . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 Cl2 118.0(2) . . ?
C28 C29 Cl2 121.1(2) . . ?
N2 C9 C10 114.6(2) . . ?
N2 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
N2 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C20 C19 C18 117.0(3) . . ?
C20 C19 H19 121.5 . . ?
C18 C19 H19 121.5 . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
N3 C16 C15 114.2(3) . . ?
N3 C16 H16A 108.7 . . ?
C15 C16 H16A 108.7 . . ?
N3 C16 H16B 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C21 C22 C23 116.3(3) . . ?
C21 C22 H22 121.9 . . ?
C23 C22 H22 121.9 . . ?
C5 C6 C7 116.1(3) . . ?
C5 C6 H6 121.9 . . ?
C7 C6 H6 121.9 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C4 C5 121.6(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C20 C21 121.9(4) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C22 C21 C20 121.9(4) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C6 C5 C4 121.9(3) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?

_refine_diff_density_max         0.530
_refine_diff_density_min         -0.474
_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_x
_database_code_depnum_ccdc_archive 'CCDC 1514728'
_audit_update_record             
;
2016-11-03 deposited with the CCDC.
2017-01-11 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            'C96 H76 Cl6 Co3 N12 O14'
_chemical_formula_weight         2011.17

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   31.8764(19)
_cell_length_b                   10.3125(6)
_cell_length_c                   58.334(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.529(3)
_cell_angle_gamma                90
_cell_volume                     18562.6(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3801
_cell_measurement_theta_min      1.21
_cell_measurement_theta_max      25.01

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             8248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7708
_exptl_absorpt_correction_T_max  0.8609
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_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  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            209919
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_limit_l_max       77
_diffrn_reflns_theta_min         2.257
_diffrn_reflns_theta_max         28.399
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             23156
_reflns_number_gt                17805
_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, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_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)+(0.0662P)²+30.6522P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23156
_refine_ls_number_parameters     1281
_refine_ls_number_restraints     565
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1437
_refine_ls_wR_factor_gt          0.1317
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.004
_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 0.87916(2) 0.43778(3) 0.61140(2) 0.03272(8) Uani 1 1 d . . . . .
Co2 Co 0.86166(2) 0.96007(3) 0.44573(2) 0.03491(8) Uani 1 1 d . . . . .
Co3 Co 0.84013(2) 0.58528(3) 0.27157(2) 0.03794(9) Uani 1 1 d . . . . .
Cl1 Cl 0.82852(3) 0.44721(8) 0.67848(2) 0.0739(3) Uani 1 1 d . . . . .
Cl2 Cl 0.90788(3) 0.99616(8) 0.70321(2) 0.0678(2) Uani 1 1 d . . . . .
O1 O 0.85650(6) 0.5218(2) 0.63595(3) 0.0476(4) Uani 1 1 d . . . . .
O1W O 0.77161(11) 0.6327(4) 0.25355(6) 0.1116(11) Uani 1 1 d . . . . .
O2 O 0.91542(7) 0.6408(2) 0.64190(4) 0.0554(5) Uani 1 1 d . . . . .
O3 O 0.85043(9) 0.7662(2) 0.74935(3) 0.0637(6) Uani 1 1 d . . . . .
O4 O 0.84923(7) 0.96046(19) 0.73527(3) 0.0523(5) Uani 1 1 d . . . . .
O5 O 0.89160(7) 0.5158(2) 0.58329(3) 0.0587(5) Uani 1 1 d . . . . .
O6 O 0.82359(8) 0.5694(2) 0.57693(4) 0.0646(6) Uani 1 1 d . . . . .
O7 O 0.89120(9) 0.7640(2) 0.47123(4) 0.0703(7) Uani 1 1 d . . . . .
O8 O 0.84048(7) 0.9013(2) 0.47323(3) 0.0571(5) Uani 1 1 d . . . . .
O11 O 0.82909(7) 0.6782(2) 0.29979(3) 0.0551(5) Uani 1 1 d . . . . .
O12 O 0.76651(9) 0.7844(3) 0.29035(4) 0.0850(9) Uani 1 1 d . . . . .
N1 N 1.09527(7) -0.5392(2) 0.70823(4) 0.0397(5) Uani 1 1 d . . . . .
N2 N 1.04375(7) -0.4401(2) 0.68100(4) 0.0462(5) Uani 1 1 d . . . . .
N3 N 0.99014(8) 0.2642(2) 0.65548(4) 0.0510(6) Uani 1 1 d . . . . .
N4 N 0.93792(7) 0.3582(2) 0.62819(4) 0.0376(4) Uani 1 1 d . . . . .
N5 N 0.92204(7) 1.0388(2) 0.46101(4) 0.0372(4) Uani 1 1 d . . . . .
N6 N 0.97515(7) 1.1458(2) 0.48561(4) 0.0466(5) Uani 1 1 d . . . . .
N7 N 0.82707(7) 1.1316(2) 0.43861(4) 0.0416(5) Uani 1 1 d . . . . .
N8 N 0.78628(9) 1.2958(3) 0.44435(4) 0.0607(7) Uani 1 1 d . . . . .
N9 N 0.81722(7) 0.3973(2) 0.27300(4) 0.0415(5) Uani 1 1 d . . . . .
N10 N 0.78184(9) 0.2199(3) 0.27928(4) 0.0586(7) Uani 1 1 d . . . . .
N11 N 0.70890(8) 0.1370(2) 0.38969(4) 0.0478(6) Uani 1 1 d . . . . .
N12 N 0.65878(7) 0.2747(2) 0.39491(4) 0.0388(4) Uani 1 1 d . . . . .
C1 C 1.08636(8) -0.4735(2) 0.68813(5) 0.0414(6) Uani 1 1 d . . . . .
C2 C 1.11762(10) -0.4378(4) 0.67410(6) 0.0609(8) Uani 1 1 d . . . . .
H2A H 1.1444 -0.4831 0.6802 0.091 Uiso 1 1 calc R U . . .
H2B H 1.1228 -0.3461 0.6752 0.091 Uiso 1 1 calc R U . . .
H2C H 1.1059 -0.4613 0.6578 0.091 Uiso 1 1 calc R U . . .
C3 C 1.05602(9) -0.5492(3) 0.71465(5) 0.0455(6) Uani 1 1 d . . . . .
C4 C 1.04535(11) -0.6100(4) 0.73341(6) 0.0730(11) Uani 1 1 d . . . . .
H4 H 1.0659 -0.6564 0.7445 0.088 Uiso 1 1 calc R U . . .
C5 C 1.00307(13) -0.5994(7) 0.73506(8) 0.114(2) Uani 1 1 d . . . . .
H5 H 0.9952 -0.6376 0.7478 0.137 Uiso 1 1 calc R U . . .
C6 C 0.97197(13) -0.5332(7) 0.71812(8) 0.120(2) Uani 1 1 d . . . . .
H6 H 0.9438 -0.5289 0.7198 0.144 Uiso 1 1 calc R U . . .
C7 C 0.98149(11) -0.4746(5) 0.69927(7) 0.0820(12) Uani 1 1 d . . . . .
H7 H 0.9607 -0.4294 0.6881 0.098 Uiso 1 1 calc R U . . .
C8 C 1.02403(9) -0.4859(3) 0.69762(5) 0.0499(6) Uani 1 1 d . . . . .
C9 C 1.02230(10) -0.3646(3) 0.66003(5) 0.0529(7) Uani 1 1 d . . . . .
H9A H 0.9931 -0.3976 0.6539 0.063 Uiso 1 1 calc R U . . .
H9B H 1.0379 -0.3767 0.6479 0.063 Uiso 1 1 calc R U . . .
C10 C 1.01988(9) -0.2212(3) 0.66491(5) 0.0469(6) Uani 1 1 d . . . . .
C11 C 1.03967(12) -0.1635(3) 0.68614(6) 0.0692(10) Uani 1 1 d . . . . .
H11 H 1.0557 -0.2142 0.6984 0.083 Uiso 1 1 calc R U . . .
C12 C 1.03623(12) -0.0326(3) 0.68956(6) 0.0664(9) Uani 1 1 d . . . . .
H12 H 1.0498 0.0037 0.7041 0.080 Uiso 1 1 calc R U . . .
C13 C 1.01308(9) 0.0454(3) 0.67182(5) 0.0483(6) Uani 1 1 d . . . . .
C14 C 0.99279(13) -0.0127(3) 0.65085(6) 0.0778(12) Uani 1 1 d . . . . .
H14 H 0.9766 0.0378 0.6386 0.093 Uiso 1 1 calc R U . . .
C15 C 0.99576(12) -0.1440(3) 0.64756(6) 0.0700(10) Uani 1 1 d . . . . .
H15 H 0.9811 -0.1809 0.6333 0.084 Uiso 1 1 calc R U . . .
C16 C 1.01143(11) 0.1896(3) 0.67639(6) 0.0611(8) Uani 1 1 d . . . . .
H16A H 0.9962 0.2037 0.6886 0.073 Uiso 1 1 calc R U . . .
H16B H 1.0408 0.2215 0.6823 0.073 Uiso 1 1 calc R U . . .
C17T C 0.94730(9) 0.2956(3) 0.64850(5) 0.0450(6) Uani 1 1 d . . . . .
C18 C 0.91534(11) 0.2593(4) 0.66204(6) 0.0698(10) Uani 1 1 d . . . . .
H18A H 0.8874 0.2938 0.6543 0.105 Uiso 1 1 calc R U . . .
H18B H 0.9244 0.2941 0.6778 0.105 Uiso 1 1 calc R U . . .
H18C H 0.9136 0.1665 0.6628 0.105 Uiso 1 1 calc R U . . .
C19 C 0.97662(8) 0.3649(3) 0.62113(5) 0.0427(6) Uani 1 1 d . . . . .
C20 C 0.98490(10) 0.4136(3) 0.60047(6) 0.0601(8) Uani 1 1 d . . . . .
H20 H 0.9634 0.4540 0.5889 0.072 Uiso 1 1 calc R U . . .
C21 C 1.02666(12) 0.3991(5) 0.59796(8) 0.0861(12) Uani 1 1 d . . . . .
H21 H 1.0331 0.4285 0.5842 0.103 Uiso 1 1 calc R U . . .
C22 C 1.05914(12) 0.3422(5) 0.61529(9) 0.0960(15) Uani 1 1 d . . . . .
H22 H 1.0869 0.3358 0.6129 0.115 Uiso 1 1 calc R U . . .
C23 C 1.05151(11) 0.2952(4) 0.63572(8) 0.0779(11) Uani 1 1 d . . . . .
H23 H 1.0734 0.2578 0.6474 0.093 Uiso 1 1 calc R U . . .
C24 C 1.00930(9) 0.3058(3) 0.63816(6) 0.0501(7) Uani 1 1 d . . . . .
C25 C 0.87252(7) 0.6633(2) 0.66934(4) 0.0349(5) Uani 1 1 d . . . . .
C26 C 0.84959(8) 0.6028(3) 0.68371(4) 0.0404(6) Uani 1 1 d . . . . .
C27 C 0.84406(8) 0.6633(3) 0.70397(4) 0.0415(6) Uani 1 1 d . . . . .
H27 H 0.8290 0.6202 0.7134 0.050 Uiso 1 1 calc R U . . .
C28 C 0.86022(8) 0.7857(2) 0.71049(4) 0.0361(5) Uani 1 1 d . . . . .
C29 C 0.88355(8) 0.8458(2) 0.69619(4) 0.0393(5) Uani 1 1 d . . . . .
C30 C 0.88950(8) 0.7849(3) 0.67623(4) 0.0398(5) Uani 1 1 d . . . . .
H30 H 0.9054 0.8267 0.6671 0.048 Uiso 1 1 calc R U . . .
C31 C 0.85263(8) 0.8428(3) 0.73295(4) 0.0401(5) Uani 1 1 d . . . . .
C32 C 0.88254(8) 0.6049(3) 0.64740(4) 0.0374(5) Uani 1 1 d . . . . .
C33 C 0.86017(8) 0.6239(3) 0.54737(4) 0.0433(6) Uani 1 1 d . . . . .
C34 C 0.83982(10) 0.7427(3) 0.54134(5) 0.0589(8) Uani 1 1 d . . . . .
H34 H 0.8250 0.7807 0.5514 0.071 Uiso 1 1 calc R U . . .
C35 C 0.84128(11) 0.8054(3) 0.52058(5) 0.0601(8) Uani 1 1 d . . . . .
C36 C 0.86124(9) 0.7475(3) 0.50444(4) 0.0448(6) Uani 1 1 d . . . . .
C37 C 0.88190(9) 0.6304(3) 0.51063(4) 0.0427(6) Uani 1 1 d . . . . .
H37 H 0.8960 0.5910 0.5003 0.051 Uiso 1 1 calc R U . . .
C38 C 0.88198(9) 0.5705(3) 0.53185(5) 0.0433(6) Uani 1 1 d . . . . .
C39 C 0.85776(9) 0.5644(3) 0.57081(5) 0.0448(6) Uani 1 1 d . . . . .
C40 C 0.86449(9) 0.8076(3) 0.48124(4) 0.0464(6) Uani 1 1 d . . . . .
C41 C 0.93223(9) 1.1159(2) 0.47959(5) 0.0430(6) Uani 1 1 d . . . . .
C42 C 0.90116(11) 1.1676(3) 0.49245(6) 0.0639(9) Uani 1 1 d . . . . .
H42A H 0.8976 1.2592 0.4897 0.096 Uiso 1 1 calc R U . . .
H42B H 0.9121 1.1520 0.5091 0.096 Uiso 1 1 calc R U . . .
H42C H 0.8737 1.1252 0.4869 0.096 Uiso 1 1 calc R U . . .
C43 C 0.96047(8) 1.0172(3) 0.45426(4) 0.0406(5) Uani 1 1 d . . . . .
C44 C 0.96876(10) 0.9411(3) 0.43626(5) 0.0572(8) Uani 1 1 d . . . . .
H44 H 0.9468 0.8953 0.4259 0.069 Uiso 1 1 calc R U . . .
C45 C 1.01133(12) 0.9368(5) 0.43447(7) 0.0828(13) Uani 1 1 d . . . . .
H45 H 1.0180 0.8872 0.4225 0.099 Uiso 1 1 calc R U . . .
C46 C 1.04411(11) 1.0043(5) 0.44997(7) 0.0895(14) Uani 1 1 d . . . . .
H46 H 1.0723 0.9977 0.4483 0.107 Uiso 1 1 calc R U . . .
C47 C 1.03631(11) 1.0803(4) 0.46766(7) 0.0698(10) Uani 1 1 d . . . . .
H47 H 1.0583 1.1266 0.4778 0.084 Uiso 1 1 calc R U . . .
C48 C 0.99370(9) 1.0848(3) 0.46964(5) 0.0456(6) Uani 1 1 d . . . . .
C49 C 0.99817(11) 1.2211(3) 0.50629(5) 0.0561(8) Uani 1 1 d . . . . .
H49A H 1.0279 1.1905 0.5112 0.067 Uiso 1 1 calc R U . . .
H49B H 0.9848 1.2045 0.5192 0.067 Uiso 1 1 calc R U . . .
C50 C 0.99864(9) 1.3655(2) 0.50222(5) 0.0437(6) Uani 1 1 d . . . . .
C51 C 0.97560(11) 1.4262(3) 0.48198(5) 0.0575(8) Uani 1 1 d . . . . .
H51 H 0.9591 1.3770 0.4696 0.069 Uiso 1 1 calc R U . . .
C52 C 1.02330(10) 1.4406(3) 0.52024(5) 0.0539(7) Uani 1 1 d . . . . .
H52 H 1.0393 1.4011 0.5340 0.065 Uiso 1 1 calc R U . . .
C53 C 0.79153(9) 1.1634(3) 0.44488(4) 0.0465(6) Uani 1 1 d . . . . .
C54 C 0.76110(10) 1.0719(4) 0.45139(6) 0.0634(9) Uani 1 1 d . . . . .
H54A H 0.7648 0.9876 0.4452 0.095 Uiso 1 1 calc R U . . .
H54B H 0.7319 1.1010 0.4449 0.095 Uiso 1 1 calc R U . . .
H54C H 0.7667 1.0674 0.4683 0.095 Uiso 1 1 calc R U . . .
C55 C 0.84498(10) 1.2480(3) 0.43324(5) 0.0518(7) Uani 1 1 d . . . . .
C56 C 0.88142(11) 1.2687(4) 0.42455(7) 0.0786(11) Uani 1 1 d . . . . .
H56 H 0.8981 1.2000 0.4215 0.094 Uiso 1 1 calc R U . . .
C57 C 0.89155(16) 1.3948(5) 0.42071(11) 0.1135(19) Uani 1 1 d . . . . .
H57 H 0.9152 1.4116 0.4145 0.136 Uiso 1 1 calc R U . . .
C58 C 0.86785(19) 1.4966(5) 0.42577(10) 0.1119(18) Uani 1 1 d . . . . .
H58 H 0.8768 1.5804 0.4235 0.134 Uiso 1 1 calc R U . . .
C59 C 0.83164(17) 1.4811(4) 0.43399(8) 0.0925(13) Uani 1 1 d . . . . .
H59 H 0.8157 1.5511 0.4373 0.111 Uiso 1 1 calc R U . . .
C60 C 0.82018(12) 1.3508(3) 0.43717(6) 0.0611(8) Uani 1 1 d . . . . .
C61 C 0.75032(15) 1.3660(4) 0.45033(6) 0.0844(13) Uani 1 1 d . . . . .
H61A H 0.7232 1.3304 0.4411 0.101 Uiso 1 1 calc R U . . .
H61B H 0.7515 1.4562 0.4459 0.101 Uiso 1 1 calc R U . . .
C62 C 0.75081(13) 1.3592(4) 0.47608(6) 0.0691(10) Uani 1 1 d . . . . .
C63 C 0.71226(15) 1.3548(5) 0.48261(7) 0.0939(14) Uani 1 1 d . . . . .
H63 H 0.6864 1.3496 0.4709 0.113 Uiso 1 1 calc R U . . .
C64 C 0.71115(15) 1.3582(5) 0.50631(7) 0.0943(14) Uani 1 1 d . . . . .
H64 H 0.6847 1.3597 0.5103 0.113 Uiso 1 1 calc R U . . .
C72 C 0.79993(10) 0.7489(3) 0.30423(4) 0.0472(6) Uani 1 1 d D . . . .
C73 C 0.78344(9) 0.3511(3) 0.27992(5) 0.0528(7) Uani 1 1 d . . . . .
C74 C 0.75133(11) 0.4306(4) 0.28793(7) 0.0773(12) Uani 1 1 d . . . . .
H74A H 0.7602 0.4402 0.3048 0.116 Uiso 1 1 calc R U . . .
H74B H 0.7236 0.3887 0.2836 0.116 Uiso 1 1 calc R U . . .
H74C H 0.7493 0.5144 0.2806 0.116 Uiso 1 1 calc R U . . .
C75 C 0.83858(9) 0.2873(3) 0.26740(4) 0.0405(5) Uani 1 1 d . . . . .
C76 C 0.87499(9) 0.2769(3) 0.25839(5) 0.0468(6) Uani 1 1 d . . . . .
H76 H 0.8896 0.3500 0.2552 0.056 Uiso 1 1 calc R U . . .
C77 C 0.88842(11) 0.1537(3) 0.25435(6) 0.0607(8) Uani 1 1 d . . . . .
H77 H 0.9128 0.1444 0.2484 0.073 Uiso 1 1 calc R U . . .
C78 C 0.86703(13) 0.0436(3) 0.25877(6) 0.0659(9) Uani 1 1 d . . . . .
H78 H 0.8773 -0.0374 0.2558 0.079 Uiso 1 1 calc R U . . .
C79 C 0.83145(13) 0.0511(3) 0.26740(5) 0.0647(9) Uani 1 1 d . . . . .
H79 H 0.8172 -0.0231 0.2704 0.078 Uiso 1 1 calc R U . . .
C80 C 0.81689(10) 0.1755(3) 0.27159(4) 0.0503(7) Uani 1 1 d . . . . .
C81 C 0.74842(12) 0.1371(4) 0.28510(5) 0.0768(12) Uani 1 1 d . . . . .
H81A H 0.7516 0.0499 0.2796 0.092 Uiso 1 1 calc R U . . .
H81B H 0.7202 0.1687 0.2765 0.092 Uiso 1 1 calc R U . . .
C82 C 0.74976(10) 0.1314(3) 0.31106(5) 0.0529(7) Uani 1 1 d . . . . .
C83 C 0.78449(10) 0.1676(4) 0.32887(5) 0.0649(9) Uani 1 1 d . . . . .
H83 H 0.8091 0.2006 0.3251 0.078 Uiso 1 1 calc R U . . .
C84 C 0.78358(10) 0.1562(4) 0.35220(5) 0.0599(8) Uani 1 1 d . . . . .
H84 H 0.8074 0.1830 0.3640 0.072 Uiso 1 1 calc R U . . .
C85 C 0.74809(9) 0.1059(3) 0.35841(5) 0.0492(7) Uani 1 1 d . . . . .
C86 C 0.71345(11) 0.0690(4) 0.34058(6) 0.0686(10) Uani 1 1 d . . . . .
H86 H 0.6892 0.0339 0.3444 0.082 Uiso 1 1 calc R U . . .
C87 C 0.71370(11) 0.0826(4) 0.31711(5) 0.0658(10) Uani 1 1 d . . . . .
H87 H 0.6895 0.0588 0.3053 0.079 Uiso 1 1 calc R U . . .
C88 C 0.74838(10) 0.0891(4) 0.38420(5) 0.0618(9) Uani 1 1 d . . . . .
H88A H 0.7518 -0.0022 0.3882 0.074 Uiso 1 1 calc R U . . .
H88B H 0.7731 0.1348 0.3939 0.074 Uiso 1 1 calc R U . . .
C89 C 0.69751(8) 0.2624(3) 0.39052(4) 0.0414(6) Uani 1 1 d . . . . .
C90 C 0.72528(9) 0.3727(3) 0.38714(5) 0.0531(7) Uani 1 1 d . . . . .
H90A H 0.7222 0.3862 0.3705 0.080 Uiso 1 1 calc R U . . .
H90B H 0.7550 0.3535 0.3947 0.080 Uiso 1 1 calc R U . . .
H90C H 0.7166 0.4496 0.3940 0.080 Uiso 1 1 calc R U . . .
C91 C 0.64425(9) 0.1487(3) 0.39699(4) 0.0415(6) Uani 1 1 d . . . . .
C92 C 0.60607(10) 0.1033(3) 0.40181(5) 0.0537(7) Uani 1 1 d . . . . .
H92 H 0.5854 0.1602 0.4048 0.064 Uiso 1 1 calc R U . . .
C93 C 0.60023(12) -0.0286(3) 0.40202(6) 0.0636(9) Uani 1 1 d . . . . .
H93 H 0.5749 -0.0609 0.4051 0.076 Uiso 1 1 calc R U . . .
C94 C 0.63044(15) -0.1144(3) 0.39791(6) 0.0737(10) Uani 1 1 d . . . . .
H94 H 0.6249 -0.2030 0.3981 0.088 Uiso 1 1 calc R U . . .
C95 C 0.66862(14) -0.0727(3) 0.39356(6) 0.0680(10) Uani 1 1 d . . . . .
H95 H 0.6892 -0.1308 0.3909 0.082 Uiso 1 1 calc R U . . .
C96 C 0.67500(10) 0.0609(3) 0.39327(5) 0.0472(6) Uani 1 1 d . . . . .
Cl3 Cl 0.90670(12) 0.4215(2) 0.53750(5) 0.0644(7) Uani 0.697(11) 1 d . U P A 1
Cl4 Cl 0.82148(10) 0.96610(18) 0.51750(3) 0.0722(8) Uani 0.697(11) 1 d . U P A
1
Cl3B Cl 0.9176(6) 0.4333(11) 0.53789(18) 0.145(5) Uani 0.303(11) 1 d . U P A 2
Cl4B Cl 0.7955(7) 0.902(2) 0.5108(2) 0.193(9) Uani 0.303(11) 1 d . U P A 2
Cl5 Cl 0.74912(4) 0.68253(10) 0.38009(2) 0.0647(3) Uani 0.8165(18) 1 d . . P B
1
Cl6 Cl 0.87344(3) 0.94025(12) 0.32682(2) 0.0656(3) Uani 0.8165(18) 1 d . . P B
1
O9 O 0.80323(8) 0.8532(2) 0.41629(4) 0.0459(6) Uani 0.8165(18) 1 d D U P B 1
O10 O 0.86948(8) 0.8956(3) 0.41478(5) 0.0529(7) Uani 0.8165(18) 1 d D U P B 1
C65 C 0.82043(7) 0.8282(2) 0.37857(2) 0.0310(6) Uani 0.8165(18) 1 d DG U P B 1
C66 C 0.84810(6) 0.8829(2) 0.36624(4) 0.0384(7) Uani 0.8165(18) 1 d G U P B 1
H66A H 0.8714 0.9332 0.3742 0.046 Uiso 0.8165(18) 1 calc R U P B 1
C67 C 0.84089(8) 0.8625(3) 0.34201(4) 0.0407(8) Uani 0.8165(18) 1 d G U P B 1
C68 C 0.80601(9) 0.7872(3) 0.33011(2) 0.0409(10) Uani 0.8165(18) 1 d DG U P B 1
C69 C 0.77835(7) 0.7325(3) 0.34244(4) 0.0417(8) Uani 0.8165(18) 1 d G U P B 1
H69A H 0.7550 0.6822 0.3345 0.050 Uiso 0.8165(18) 1 calc R U P B 1
C70 C 0.78556(7) 0.7530(2) 0.36667(4) 0.0364(6) Uani 0.8165(18) 1 d G U P B 1
C71 C 0.83117(10) 0.8590(3) 0.40485(5) 0.0370(7) Uani 0.8165(18) 1 d D U P B 1
O9B O 0.8391(8) 0.8536(17) 0.4167(3) 0.118(6) Uani 0.1835(18) 1 d D U P B 2
O10B O 0.8706(6) 1.0276(17) 0.4078(3) 0.118(6) Uani 0.1835(18) 1 d D U P B 2
Cl5B Cl 0.7575(3) 0.6196(8) 0.33946(11) 0.118(3) Uani 0.1835(18) 1 d . . P B 2
Cl6B Cl 0.8989(3) 1.0428(9) 0.36738(16) 0.140(4) Uani 0.1835(18) 1 d . . P B 2
C65B C 0.8380(4) 0.8695(12) 0.37718(12) 0.044(3) Uani 0.1835(18) 1 d DG U P B 2
C66B C 0.8568(4) 0.9254(11) 0.3605(2) 0.050(3) Uani 0.1835(18) 1 d G U P B 2
C67B C 0.8449(5) 0.8840(15) 0.33710(17) 0.051(3) Uani 0.1835(18) 1 d G U P B 2
H67A H 0.8575 0.9215 0.3259 0.061 Uiso 0.1835(18) 1 calc R U P B 2
C68B C 0.8141(5) 0.7866(15) 0.33035(12) 0.033(3) Uani 0.1835(18) 1 d DG U P B 2
C69B C 0.7953(4) 0.7307(12) 0.34701(19) 0.044(3) Uani 0.1835(18) 1 d G U P B 2
C70B C 0.8072(4) 0.7721(12) 0.37043(16) 0.045(3) Uani 0.1835(18) 1 d G U P B 2
H70A H 0.7946 0.7346 0.3816 0.054 Uiso 0.1835(18) 1 calc R U P B 2
C71B C 0.8556(6) 0.9166(17) 0.4028(2) 0.053(3) Uani 0.1835(18) 1 d D U P B 2
O2W O 0.7428(2) 0.7024(6) 0.55582(15) 0.229(3) 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 O5 1.9545(19) . ?
Co1 O1 1.9604(17) . ?
Co1 N12 2.050(2) 2_656 ?
Co1 N4 2.054(2) . ?
Co2 O8 1.9850(19) . ?
Co2 O9B 1.995(18) . ?
Co2 O10 1.997(3) . ?
Co2 N7 2.071(2) . ?
Co2 N5 2.073(2) . ?
Co2 C71B 2.502(10) . ?
Co3 O11 2.0106(18) . ?
Co3 N9 2.081(2) . ?
Co3 O3 2.085(2) 8_564 ?
Co3 N1 2.153(2) 5_756 ?
Co3 O1W 2.228(3) . ?
Co3 O4 2.2581(19) 8_564 ?
Co3 C31 2.497(2) 8_564 ?
Cl1 C26 1.737(3) . ?
Cl2 C29 1.736(3) . ?
O1 C32 1.261(3) . ?
O2 C32 1.228(3) . ?
O3 C31 1.255(3) . ?
O3 Co3 2.085(2) 8_565 ?
O4 C31 1.229(3) . ?
O4 Co3 2.2583(19) 8_565 ?
O5 C39 1.245(3) . ?
O6 C39 1.229(3) . ?
O7 C40 1.232(3) . ?
O8 C40 1.248(3) . ?
O11 C72 1.258(3) . ?
O12 C72 1.221(3) . ?
N1 C1 1.322(3) . ?
N1 C3 1.397(3) . ?
N1 Co3 2.153(2) 5_756 ?
N2 C1 1.361(3) . ?
N2 C8 1.365(4) . ?
N2 C9 1.467(3) . ?
N3 C17T 1.363(4) . ?
N3 C24 1.374(4) . ?
N3 C16 1.458(4) . ?
N4 C17T 1.316(3) . ?
N4 C19 1.397(3) . ?
N5 C41 1.317(3) . ?
N5 C43 1.395(3) . ?
N6 C41 1.360(3) . ?
N6 C48 1.375(4) . ?
N6 C49 1.467(3) . ?
N7 C53 1.316(3) . ?
N7 C55 1.398(4) . ?
N8 C53 1.374(4) . ?
N8 C60 1.375(4) . ?
N8 C61 1.470(4) . ?
N9 C73 1.330(3) . ?
N9 C75 1.403(3) . ?
N10 C73 1.353(4) . ?
N10 C80 1.382(4) . ?
N10 C81 1.470(4) . ?
N11 C89 1.347(4) . ?
N11 C96 1.393(4) . ?
N11 C88 1.461(3) . ?
N12 C89 1.328(3) . ?
N12 C91 1.396(3) . ?
N12 Co1 2.050(2) 2_656 ?
C1 C2 1.486(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.376(4) . ?
C3 C8 1.395(4) . ?
C4 C5 1.380(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.354(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.388(4) . ?
C7 H7 0.9300 . ?
C9 C10 1.511(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.363(4) . ?
C10 C11 1.376(4) . ?
C11 C12 1.373(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.370(4) . ?
C13 C16 1.513(4) . ?
C14 C15 1.374(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17T C18 1.485(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C24 1.387(4) . ?
C19 C20 1.391(4) . ?
C20 C21 1.383(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.364(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.393(4) . ?
C23 H23 0.9300 . ?
C25 C30 1.385(4) . ?
C25 C26 1.391(3) . ?
C25 C32 1.519(3) . ?
C26 C27 1.386(3) . ?
C27 C28 1.380(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.395(3) . ?
C28 C31 1.510(3) . ?
C29 C30 1.377(3) . ?
C30 H30 0.9300 . ?
C31 Co3 2.497(2) 8_565 ?
C33 C38 1.386(4) . ?
C33 C34 1.389(4) . ?
C33 C39 1.518(3) . ?
C34 C35 1.384(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.396(4) . ?
C35 Cl4B 1.737(9) . ?
C35 Cl4 1.766(4) . ?
C36 C37 1.379(4) . ?
C36 C40 1.516(3) . ?
C37 C38 1.383(3) . ?
C37 H37 0.9300 . ?
C38 Cl3 1.720(4) . ?
C38 Cl3B 1.794(11) . ?
C41 C42 1.484(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.388(4) . ?
C43 C48 1.391(4) . ?
C44 C45 1.388(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.386(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.367(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.393(4) . ?
C47 H47 0.9300 . ?
C49 C50 1.509(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.375(4) . ?
C50 C52 1.381(4) . ?
C51 C52 1.381(4) 5_786 ?
C51 H51 0.9300 . ?
C52 C51 1.381(4) 5_786 ?
C52 H52 0.9300 . ?
C53 C54 1.470(4) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C60 1.376(5) . ?
C55 C56 1.396(5) . ?
C56 C57 1.372(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.368(8) . ?
C57 H57 0.9300 . ?
C58 C59 1.366(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.417(5) . ?
C59 H59 0.9300 . ?
C61 C62 1.499(5) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.376(6) . ?
C62 C64 1.379(6) 2_656 ?
C63 C64 1.392(5) . ?
C63 H63 0.9300 . ?
C64 C62 1.379(6) 2_656 ?
C64 H64 0.9300 . ?
C72 C68 1.525(3) . ?
C72 C68B 1.527(6) . ?
C73 C74 1.476(4) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C76 1.393(4) . ?
C75 C80 1.397(4) . ?
C76 C77 1.379(4) . ?
C76 H76 0.9300 . ?
C77 C78 1.381(5) . ?
C77 H77 0.9300 . ?
C78 C79 1.353(5) . ?
C78 H78 0.9300 . ?
C79 C80 1.406(5) . ?
C79 H79 0.9300 . ?
C81 C82 1.506(4) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C83 1.367(4) . ?
C82 C87 1.379(4) . ?
C83 C84 1.374(4) . ?
C83 H83 0.9300 . ?
C84 C85 1.373(4) . ?
C84 H84 0.9300 . ?
C85 C86 1.368(4) . ?
C85 C88 1.512(4) . ?
C86 C87 1.378(4) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89 C90 1.484(4) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 C96 1.391(4) . ?
C91 C92 1.397(4) . ?
C92 C93 1.373(4) . ?
C92 H92 0.9300 . ?
C93 C94 1.373(5) . ?
C93 H93 0.9300 . ?
C94 C95 1.374(6) . ?
C94 H94 0.9300 . ?
C95 C96 1.393(4) . ?
C95 H95 0.9300 . ?
Cl5 C70 1.7162(19) . ?
Cl6 C67 1.723(2) . ?
O9 C71 1.241(4) . ?
O10 C71 1.271(4) . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C65 C71 1.518(3) . ?
C66 C67 1.3900 . ?
C66 H66A 0.9300 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C69 H69A 0.9300 . ?
O9B C71B 1.252(8) . ?
O10B C71B 1.246(8) . ?
Cl5B C69B 1.640(12) . ?
Cl6B C66B 1.777(12) . ?
C65B C66B 1.3900 . ?
C65B C70B 1.3900 . ?
C65B C71B 1.539(8) . ?
C66B C67B 1.3900 . ?
C67B C68B 1.3900 . ?
C67B H67A 0.9300 . ?
C68B C69B 1.3900 . ?
C69B C70B 1.3900 . ?
C70B H70A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Co1 O1 128.35(10) . . ?
O5 Co1 N12 114.95(9) . 2_656 ?
O1 Co1 N12 100.64(8) . 2_656 ?
O5 Co1 N4 102.24(8) . . ?
O1 Co1 N4 106.69(8) . . ?
N12 Co1 N4 100.61(9) 2_656 . ?
O8 Co2 O9B 113.3(5) . . ?
O8 Co2 O10 140.70(12) . . ?
O8 Co2 N7 98.66(9) . . ?
O9B Co2 N7 103.9(7) . . ?
O10 Co2 N7 106.52(11) . . ?
O8 Co2 N5 103.84(9) . . ?
O9B Co2 N5 132.7(7) . . ?
O10 Co2 N5 101.89(9) . . ?
N7 Co2 N5 98.16(9) . . ?
O8 Co2 C71B 142.9(4) . . ?
O9B Co2 C71B 29.7(2) . . ?
N7 Co2 C71B 92.8(4) . . ?
N5 Co2 C71B 109.3(4) . . ?
O11 Co3 N9 106.02(9) . . ?
O11 Co3 O3 104.26(9) . 8_564 ?
N9 Co3 O3 145.17(8) . 8_564 ?
O11 Co3 N1 89.83(8) . 5_756 ?
N9 Co3 N1 94.00(9) . 5_756 ?
O3 Co3 N1 102.93(9) 8_564 5_756 ?
O11 Co3 O1W 85.96(11) . . ?
N9 Co3 O1W 84.90(12) . . ?
O3 Co3 O1W 80.45(12) 8_564 . ?
N1 Co3 O1W 175.16(10) 5_756 . ?
O11 Co3 O4 163.21(8) . 8_564 ?
N9 Co3 O4 88.39(7) . 8_564 ?
O3 Co3 O4 59.53(7) 8_564 8_564 ?
N1 Co3 O4 97.86(8) 5_756 8_564 ?
O1W Co3 O4 86.83(11) . 8_564 ?
O11 Co3 C31 134.22(9) . 8_564 ?
N9 Co3 C31 116.75(8) . 8_564 ?
O3 Co3 C31 30.12(8) 8_564 8_564 ?
N1 Co3 C31 102.24(8) 5_756 8_564 ?
O1W Co3 C31 82.44(11) . 8_564 ?
O4 Co3 C31 29.41(8) 8_564 8_564 ?
C32 O1 Co1 111.88(15) . . ?
C31 O3 Co3 93.42(16) . 8_565 ?
C31 O4 Co3 86.13(15) . 8_565 ?
C39 O5 Co1 109.14(17) . . ?
C40 O8 Co2 103.75(18) . . ?
C72 O11 Co3 137.28(17) . . ?
C1 N1 C3 105.5(2) . . ?
C1 N1 Co3 124.15(18) . 5_756 ?
C3 N1 Co3 129.44(17) . 5_756 ?
C1 N2 C8 107.3(2) . . ?
C1 N2 C9 127.6(2) . . ?
C8 N2 C9 125.1(2) . . ?
C17T N3 C24 107.6(2) . . ?
C17T N3 C16 126.6(3) . . ?
C24 N3 C16 125.5(3) . . ?
C17T N4 C19 105.8(2) . . ?
C17T N4 Co1 126.81(18) . . ?
C19 N4 Co1 127.33(17) . . ?
C41 N5 C43 106.0(2) . . ?
C41 N5 Co2 126.93(18) . . ?
C43 N5 Co2 127.04(16) . . ?
C41 N6 C48 107.3(2) . . ?
C41 N6 C49 126.6(3) . . ?
C48 N6 C49 126.0(2) . . ?
C53 N7 C55 106.0(2) . . ?
C53 N7 Co2 127.56(19) . . ?
C55 N7 Co2 123.46(18) . . ?
C53 N8 C60 108.4(3) . . ?
C53 N8 C61 125.6(3) . . ?
C60 N8 C61 126.0(3) . . ?
C73 N9 C75 105.0(2) . . ?
C73 N9 Co3 131.7(2) . . ?
C75 N9 Co3 123.25(16) . . ?
C73 N10 C80 108.2(2) . . ?
C73 N10 C81 126.8(3) . . ?
C80 N10 C81 125.0(3) . . ?
C89 N11 C96 108.0(2) . . ?
C89 N11 C88 126.0(3) . . ?
C96 N11 C88 125.8(3) . . ?
C89 N12 C91 105.8(2) . . ?
C89 N12 Co1 125.38(18) . 2_656 ?
C91 N12 Co1 125.87(17) . 2_656 ?
N1 C1 N2 112.1(2) . . ?
N1 C1 C2 126.2(2) . . ?
N2 C1 C2 121.6(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 119.8(3) . . ?
C4 C3 N1 131.6(3) . . ?
C8 C3 N1 108.6(2) . . ?
C3 C4 C5 117.4(3) . . ?
C3 C4 H4 121.3 . . ?
C5 C4 H4 121.3 . . ?
C4 C5 C6 121.6(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 122.1(4) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 116.1(4) . . ?
C6 C7 H7 121.9 . . ?
C8 C7 H7 121.9 . . ?
N2 C8 C7 130.7(3) . . ?
N2 C8 C3 106.5(2) . . ?
C7 C8 C3 122.8(3) . . ?
N2 C9 C10 113.4(2) . . ?
N2 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N2 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C15 C10 C11 117.5(3) . . ?
C15 C10 C9 118.5(3) . . ?
C11 C10 C9 124.0(2) . . ?
C12 C11 C10 121.4(3) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 117.4(3) . . ?
C14 C13 C16 123.9(3) . . ?
C12 C13 C16 118.7(3) . . ?
C13 C14 C15 121.5(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C14 121.2(3) . . ?
C10 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
N3 C16 C13 113.6(3) . . ?
N3 C16 H16A 108.8 . . ?
C13 C16 H16A 108.8 . . ?
N3 C16 H16B 108.8 . . ?
C13 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
N4 C17T N3 111.7(2) . . ?
N4 C17T C18 124.8(3) . . ?
N3 C17T C18 123.4(3) . . ?
C17T C18 H18A 109.5 . . ?
C17T C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17T C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 120.5(3) . . ?
C24 C19 N4 109.1(2) . . ?
C20 C19 N4 130.3(3) . . ?
C21 C20 C19 116.7(3) . . ?
C21 C20 H20 121.6 . . ?
C19 C20 H20 121.6 . . ?
C22 C21 C20 122.2(4) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C23 C22 C21 121.6(3) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 116.8(3) . . ?
C22 C23 H23 121.6 . . ?
C24 C23 H23 121.6 . . ?
N3 C24 C19 105.8(2) . . ?
N3 C24 C23 132.1(3) . . ?
C19 C24 C23 122.2(3) . . ?
C30 C25 C26 117.2(2) . . ?
C30 C25 C32 117.0(2) . . ?
C26 C25 C32 125.7(2) . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 Cl1 116.07(19) . . ?
C25 C26 Cl1 123.14(19) . . ?
C28 C27 C26 121.9(2) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 117.4(2) . . ?
C27 C28 C31 117.7(2) . . ?
C29 C28 C31 124.8(2) . . ?
C30 C29 C28 120.7(2) . . ?
C30 C29 Cl2 117.31(19) . . ?
C28 C29 Cl2 121.98(19) . . ?
C29 C30 C25 122.1(2) . . ?
C29 C30 H30 118.9 . . ?
C25 C30 H30 118.9 . . ?
O4 C31 O3 120.9(2) . . ?
O4 C31 C28 121.2(2) . . ?
O3 C31 C28 117.9(2) . . ?
O4 C31 Co3 64.46(13) . 8_565 ?
O3 C31 Co3 56.45(13) . 8_565 ?
C28 C31 Co3 174.34(19) . 8_565 ?
O2 C32 O1 124.0(2) . . ?
O2 C32 C25 118.3(2) . . ?
O1 C32 C25 117.7(2) . . ?
C38 C33 C34 117.6(2) . . ?
C38 C33 C39 125.1(3) . . ?
C34 C33 C39 117.3(2) . . ?
C35 C34 C33 121.2(3) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 120.7(3) . . ?
C34 C35 Cl4B 110.1(4) . . ?
C36 C35 Cl4B 120.7(4) . . ?
C34 C35 Cl4 116.0(2) . . ?
C36 C35 Cl4 123.0(2) . . ?
C37 C36 C35 117.8(2) . . ?
C37 C36 C40 117.2(2) . . ?
C35 C36 C40 124.9(3) . . ?
C36 C37 C38 121.3(2) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C33 121.2(2) . . ?
C37 C38 Cl3 117.9(2) . . ?
C33 C38 Cl3 120.7(2) . . ?
C37 C38 Cl3B 112.8(4) . . ?
C33 C38 Cl3B 125.6(4) . . ?
O6 C39 O5 123.2(2) . . ?
O6 C39 C33 119.6(3) . . ?
O5 C39 C33 117.2(2) . . ?
O7 C40 O8 122.5(3) . . ?
O7 C40 C36 118.9(3) . . ?
O8 C40 C36 118.5(2) . . ?
N5 C41 N6 112.0(2) . . ?
N5 C41 C42 125.1(3) . . ?
N6 C41 C42 122.9(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 120.8(3) . . ?
C44 C43 N5 130.6(2) . . ?
C48 C43 N5 108.6(2) . . ?
C45 C44 C43 116.8(3) . . ?
C45 C44 H44 121.6 . . ?
C43 C44 H44 121.6 . . ?
C46 C45 C44 121.8(4) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C47 C46 C45 122.0(3) . . ?
C47 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C46 C47 C48 116.6(3) . . ?
C46 C47 H47 121.7 . . ?
C48 C47 H47 121.7 . . ?
N6 C48 C43 106.2(2) . . ?
N6 C48 C47 131.8(3) . . ?
C43 C48 C47 122.0(3) . . ?
N6 C49 C50 114.5(2) . . ?
N6 C49 H49A 108.6 . . ?
C50 C49 H49A 108.6 . . ?
N6 C49 H49B 108.6 . . ?
C50 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
C51 C50 C52 118.5(2) . . ?
C51 C50 C49 124.1(2) . . ?
C52 C50 C49 117.4(2) . . ?
C50 C51 C52 120.9(3) . 5_786 ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 5_786 . ?
C50 C52 C51 120.6(3) . 5_786 ?
C50 C52 H52 119.7 . . ?
C51 C52 H52 119.7 5_786 . ?
N7 C53 N8 110.5(3) . . ?
N7 C53 C54 125.5(3) . . ?
N8 C53 C54 124.0(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 120.5(3) . . ?
C60 C55 N7 109.9(3) . . ?
C56 C55 N7 129.6(3) . . ?
C57 C56 C55 117.1(4) . . ?
C57 C56 H56 121.4 . . ?
C55 C56 H56 121.4 . . ?
C58 C57 C56 121.8(5) . . ?
C58 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
C59 C58 C57 123.2(4) . . ?
C59 C58 H58 118.4 . . ?
C57 C58 H58 118.4 . . ?
C58 C59 C60 115.2(4) . . ?
C58 C59 H59 122.4 . . ?
C60 C59 H59 122.4 . . ?
N8 C60 C55 105.1(3) . . ?
N8 C60 C59 132.8(4) . . ?
C55 C60 C59 122.1(4) . . ?
N8 C61 C62 113.7(3) . . ?
N8 C61 H61A 108.8 . . ?
C62 C61 H61A 108.8 . . ?
N8 C61 H61B 108.8 . . ?
C62 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C63 C62 C64 118.3(3) . 2_656 ?
C63 C62 C61 119.6(4) . . ?
C64 C62 C61 122.2(4) 2_656 . ?
C62 C63 C64 121.4(4) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 H63 119.3 . . ?
C62 C64 C63 120.2(4) 2_656 . ?
C62 C64 H64 119.9 2_656 . ?
C63 C64 H64 119.9 . . ?
O12 C72 O11 127.1(2) . . ?
O12 C72 C68 116.8(2) . . ?
O11 C72 C68 115.9(2) . . ?
O12 C72 C68B 125.1(7) . . ?
O11 C72 C68B 107.7(7) . . ?
N9 C73 N10 112.2(3) . . ?
N9 C73 C74 125.2(3) . . ?
N10 C73 C74 122.6(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C80 119.9(3) . . ?
C76 C75 N9 130.5(2) . . ?
C80 C75 N9 109.6(2) . . ?
C77 C76 C75 117.3(3) . . ?
C77 C76 H76 121.3 . . ?
C75 C76 H76 121.3 . . ?
C76 C77 C78 122.4(3) . . ?
C76 C77 H77 118.8 . . ?
C78 C77 H77 118.8 . . ?
C79 C78 C77 121.4(3) . . ?
C79 C78 H78 119.3 . . ?
C77 C78 H78 119.3 . . ?
C78 C79 C80 117.5(3) . . ?
C78 C79 H79 121.3 . . ?
C80 C79 H79 121.3 . . ?
N10 C80 C75 105.0(3) . . ?
N10 C80 C79 133.5(3) . . ?
C75 C80 C79 121.5(3) . . ?
N10 C81 C82 114.6(2) . . ?
N10 C81 H81A 108.6 . . ?
C82 C81 H81A 108.6 . . ?
N10 C81 H81B 108.6 . . ?
C82 C81 H81B 108.6 . . ?
H81A C81 H81B 107.6 . . ?
C83 C82 C87 118.3(3) . . ?
C83 C82 C81 124.5(3) . . ?
C87 C82 C81 117.2(3) . . ?
C82 C83 C84 121.0(3) . . ?
C82 C83 H83 119.5 . . ?
C84 C83 H83 119.5 . . ?
C85 C84 C83 121.2(3) . . ?
C85 C84 H84 119.4 . . ?
C83 C84 H84 119.4 . . ?
C86 C85 C84 117.8(3) . . ?
C86 C85 C88 121.8(3) . . ?
C84 C85 C88 120.4(3) . . ?
C85 C86 C87 121.5(3) . . ?
C85 C86 H86 119.3 . . ?
C87 C86 H86 119.3 . . ?
C86 C87 C82 120.3(3) . . ?
C86 C87 H87 119.9 . . ?
C82 C87 H87 119.9 . . ?
N11 C88 C85 112.9(2) . . ?
N11 C88 H88A 109.0 . . ?
C85 C88 H88A 109.0 . . ?
N11 C88 H88B 109.0 . . ?
C85 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
N12 C89 N11 111.8(2) . . ?
N12 C89 C90 124.5(3) . . ?
N11 C89 C90 123.7(2) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C96 C91 N12 109.3(2) . . ?
C96 C91 C92 119.8(3) . . ?
N12 C91 C92 130.9(3) . . ?
C93 C92 C91 117.4(3) . . ?
C93 C92 H92 121.3 . . ?
C91 C92 H92 121.3 . . ?
C94 C93 C92 122.3(3) . . ?
C94 C93 H93 118.8 . . ?
C92 C93 H93 118.8 . . ?
C93 C94 C95 121.5(3) . . ?
C93 C94 H94 119.2 . . ?
C95 C94 H94 119.2 . . ?
C94 C95 C96 116.8(3) . . ?
C94 C95 H95 121.6 . . ?
C96 C95 H95 121.6 . . ?
C91 C96 C95 122.1(3) . . ?
C91 C96 N11 105.1(2) . . ?
C95 C96 N11 132.9(3) . . ?
C71 O10 Co2 100.8(2) . . ?
C66 C65 C70 120.0 . . ?
C66 C65 C71 115.21(19) . . ?
C70 C65 C71 124.78(19) . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66A 120.0 . . ?
C67 C66 H66A 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 Cl6 120.84(15) . . ?
C66 C67 Cl6 119.02(15) . . ?
C69 C68 C67 120.0 . . ?
C69 C68 C72 117.9(2) . . ?
C67 C68 C72 121.7(2) . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69A 120.0 . . ?
C68 C69 H69A 120.0 . . ?
C69 C70 C65 120.0 . . ?
C69 C70 Cl5 116.18(14) . . ?
C65 C70 Cl5 123.82(14) . . ?
O9 C71 O10 120.4(3) . . ?
O9 C71 C65 121.5(3) . . ?
O10 C71 C65 118.0(3) . . ?
C71B O9B Co2 98.2(10) . . ?
C66B C65B C70B 120.0 . . ?
C66B C65B C71B 115.6(11) . . ?
C70B C65B C71B 124.3(11) . . ?
C67B C66B C65B 120.0 . . ?
C67B C66B Cl6B 115.8(8) . . ?
C65B C66B Cl6B 124.0(8) . . ?
C66B C67B C68B 120.0 . . ?
C66B C67B H67A 120.0 . . ?
C68B C67B H67A 120.0 . . ?
C69B C68B C67B 120.0 . . ?
C69B C68B C72 121.4(8) . . ?
C67B C68B C72 118.6(8) . . ?
C68B C69B C70B 120.0 . . ?
C68B C69B Cl5B 121.3(8) . . ?
C70B C69B Cl5B 118.7(8) . . ?
C69B C70B C65B 120.0 . . ?
C69B C70B H70A 120.0 . . ?
C65B C70B H70A 120.0 . . ?
O10B C71B O9B 121.8(11) . . ?
O10B C71B C65B 122.7(14) . . ?
O9B C71B C65B 110.7(14) . . ?
O10B C71B Co2 71.1(8) . . ?
O9B C71B Co2 52.1(9) . . ?
C65B C71B Co2 161.1(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C95 H95 Cl5 0.93 2.89 3.819(4) 176.3 1_545
C90 H90C Cl5 0.96 2.82 3.334(3) 114.8 .
C90 H90A Cl1 0.96 2.98 3.859(3) 153.2 2_656
C88 H88A O9 0.97 2.50 3.292(4) 138.9 1_545
C76 H76 O4 0.93 2.47 3.045(4) 120.5 8_564
C74 H74C O1W 0.96 2.25 3.072(6) 143.6 .
C74 H74A Cl5B 0.96 2.76 3.546(8) 140.1 .
C61 H61B O2W 0.97 2.55 3.501(8) 167.0 2_666
C59 H59 O2W 0.93 2.54 3.448(8) 166.1 2_666
C56 H56 O10B 0.93 2.05 2.663(17) 121.7 .
C54 H54C Cl4B 0.96 2.96 3.795(7) 145.9 .
C49 H49A O7 0.97 2.57 3.444(4) 150.0 5_776
C44 H44 O10 0.93 2.39 3.133(4) 137.1 .
C42 H42C O8 0.96 2.58 3.384(4) 141.3 .
C23 H23 Cl6 0.93 2.83 3.711(4) 158.1 5_766
C20 H20 Cl3B 0.93 2.98 3.746(13) 141.3 .
C20 H20 O5 0.93 2.32 3.076(4) 138.3 .
C18 H18C Cl2 0.96 2.98 3.670(3) 129.9 1_545
C9 H9A O2 0.97 2.43 3.305(4) 149.5 1_545
C2 H2A O11 0.96 2.37 3.170(4) 140.2 5_756

_refine_diff_density_max         0.635
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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 1514729'
_audit_update_record             
;
2016-11-03 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H41 Cl2 Co N6 O4'
_chemical_formula_weight         883.69

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '	-I 2yc'
_symmetry_space_group_name_H-M   '	I 2/c '

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

_cell_length_a                   21.884(6)
_cell_length_b                   17.122(4)
_cell_length_c                   23.362(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.18(3)
_cell_angle_gamma                90.00
_cell_volume                     8523(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2016
_cell_measurement_theta_min      0.08
_cell_measurement_theta_max      21.38

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3664
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8356
_exptl_absorpt_correction_T_max  0.8719
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23754
_diffrn_reflns_av_R_equivalents  0.1171
_diffrn_reflns_av_sigmaI/netI    0.1572
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         26.37
_reflns_number_total             8702
_reflns_number_gt                4088
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL  (Bruker, 1999)'
_computing_publication_material  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)+(0.0741P)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         8702
_refine_ls_number_parameters     547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1632
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.1918
_refine_ls_wR_factor_gt          0.1486
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_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 0.22670(3) 0.59466(4) 0.35525(3) 0.0277(2) Uani 1 1 d . . .
Cl1 Cl 0.27799(10) 0.80460(10) 0.58522(7) 0.0814(7) Uani 1 1 d . . .
Cl2 Cl 0.15011(8) 0.95883(9) 0.34789(6) 0.0526(4) Uani 1 1 d . . .
O5 O 0.1510(2) 0.7926(2) 0.31818(17) 0.0648(13) Uani 1 1 d . . .
O6 O 0.21848(16) 0.7119(2) 0.37464(15) 0.0388(9) Uani 1 1 d . . .
N1 N 0.12731(19) 0.5727(3) 0.34067(18) 0.0372(11) Uani 1 1 d . . .
N2 N 0.02799(19) 0.6062(3) 0.33640(19) 0.0414(12) Uani 1 1 d . . .
N4 N -0.16975(17) 0.6453(3) 0.32792(17) 0.0306(10) Uani 1 1 d . . .
N5 N 0.32584(18) 0.6062(2) 0.35858(17) 0.0303(10) Uani 1 1 d . . .
N6 N 0.41381(19) 0.6129(2) 0.32496(18) 0.0325(11) Uani 1 1 d . . .
C37 C 0.4779(2) 0.5410(3) 0.2670(2) 0.0280(12) Uani 1 1 d . . .
C19 C -0.2085(2) 0.5403(3) 0.2772(2) 0.0323(13) Uani 1 1 d . . .
C35 C 0.4329(2) 0.6110(3) 0.3855(2) 0.0322(13) Uani 1 1 d . . .
C28 C 0.3784(2) 0.6081(3) 0.4065(2) 0.0293(12) Uani 1 1 d . . .
C41 C 0.2282(2) 0.8033(3) 0.4709(2) 0.0387(14) Uani 1 1 d . . .
H41 H 0.2372 0.7502 0.4749 0.046 Uiso 1 1 calc R . .
C27 C 0.3498(2) 0.6092(3) 0.3120(2) 0.0295(12) Uani 1 1 d . . .
H27 H 0.3255 0.6088 0.2738 0.035 Uiso 1 1 calc R . .
C26 C -0.1837(2) 0.5673(3) 0.3343(2) 0.0314(12) Uani 1 1 d . . .
C45 C 0.1873(2) 0.9118(3) 0.4121(2) 0.0323(12) Uani 1 1 d . . .
C29 C 0.3823(3) 0.6099(3) 0.4666(2) 0.0370(14) Uani 1 1 d . . .
H29 H 0.3462 0.6097 0.4813 0.044 Uiso 1 1 calc R . .
C46 C 0.1883(2) 0.7747(3) 0.3647(2) 0.0337(13) Uani 1 1 d . . .
C44 C 0.2047(2) 0.9598(3) 0.4618(2) 0.0366(13) Uani 1 1 d . . .
H44 H 0.1974 1.0132 0.4575 0.044 Uiso 1 1 calc R . .
C36 C 0.4533(2) 0.6183(3) 0.2834(2) 0.0348(13) Uani 1 1 d . . .
H36A H 0.4887 0.6518 0.2999 0.042 Uiso 1 1 calc R . .
H36B H 0.4296 0.6432 0.2480 0.042 Uiso 1 1 calc R . .
C43 C 0.2324(2) 0.9307(3) 0.5169(2) 0.0330(13) Uani 1 1 d . . .
C2 C 0.0894(2) 0.5047(3) 0.3347(2) 0.0362(13) Uani 1 1 d . . .
C18 C -0.1865(2) 0.6613(3) 0.2694(2) 0.0316(13) Uani 1 1 d . . .
H18 H -0.1819 0.7104 0.2539 0.038 Uiso 1 1 calc R . .
C17 C -0.1424(2) 0.7021(3) 0.3738(2) 0.0347(13) Uani 1 1 d . . .
H17A H -0.1753 0.7212 0.3919 0.042 Uiso 1 1 calc R . .
H17B H -0.1266 0.7463 0.3555 0.042 Uiso 1 1 calc R . .
C40 C 0.2007(2) 0.8329(3) 0.4160(2) 0.0292(12) Uani 1 1 d . . .
C16 C -0.0902(2) 0.6697(3) 0.4207(2) 0.0339(13) Uani 1 1 d . . .
C9 C 0.0280(2) 0.5252(4) 0.3328(2) 0.0365(14) Uani 1 1 d . . .
C30 C 0.4413(3) 0.6119(3) 0.5042(2) 0.0450(15) Uani 1 1 d . . .
C42 C 0.2427(2) 0.8510(3) 0.5204(2) 0.0385(14) Uani 1 1 d . . .
C34 C 0.4923(2) 0.6154(3) 0.4228(2) 0.0452(15) Uani 1 1 d . . .
H34 H 0.5281 0.6188 0.4078 0.054 Uiso 1 1 calc R . .
C25 C -0.1789(3) 0.5179(3) 0.3821(2) 0.0408(14) Uani 1 1 d . . .
H25 H -0.1630 0.5360 0.4201 0.049 Uiso 1 1 calc R . .
C8 C -0.0199(3) 0.4707(4) 0.3300(2) 0.0485(16) Uani 1 1 d . . .
H8 H -0.0606 0.4862 0.3300 0.058 Uiso 1 1 calc R . .
C11 C -0.0341(2) 0.6458(3) 0.4078(2) 0.0394(14) Uani 1 1 d . . .
C10 C -0.0239(2) 0.6534(4) 0.3467(3) 0.0482(16) Uani 1 1 d . . .
H10A H -0.0621 0.6381 0.3188 0.058 Uiso 1 1 calc R . .
H10B H -0.0159 0.7078 0.3394 0.058 Uiso 1 1 calc R . .
C3 C 0.1047(3) 0.4269(4) 0.3293(2) 0.0478(16) Uani 1 1 d . . .
H3 H 0.1452 0.4123 0.3275 0.057 Uiso 1 1 calc R . .
C39 C 0.4783(3) 0.4020(4) 0.2669(3) 0.0595(18) Uani 1 1 d . . .
H39 H 0.4642 0.3549 0.2789 0.071 Uiso 1 1 calc R . .
C20 C -0.2286(3) 0.4639(3) 0.2673(2) 0.0451(15) Uani 1 1 d . . .
H20 H -0.2451 0.4460 0.2293 0.054 Uiso 1 1 calc R . .
C22 C -0.1981(3) 0.4414(4) 0.3723(2) 0.0466(16) Uani 1 1 d . . .
C38 C 0.4554(3) 0.4708(3) 0.2833(2) 0.0430(15) Uani 1 1 d . . .
H38 H 0.4248 0.4704 0.3052 0.052 Uiso 1 1 calc R . .
C12 C 0.0125(3) 0.6135(4) 0.4535(3) 0.0591(19) Uani 1 1 d . . .
H12 H 0.0502 0.5967 0.4458 0.071 Uiso 1 1 calc R . .
C31 C 0.4966(3) 0.6144(4) 0.4819(3) 0.0525(17) Uani 1 1 d . . .
C4 C 0.0573(3) 0.3705(4) 0.3266(2) 0.0449(15) Uani 1 1 d . . .
C21 C -0.2237(3) 0.4149(3) 0.3148(3) 0.0499(16) Uani 1 1 d . . .
C5 C -0.0049(3) 0.3935(4) 0.3274(2) 0.0506(16) Uani 1 1 d . . .
C15 C -0.0976(3) 0.6640(4) 0.4776(3) 0.0601(19) Uani 1 1 d . . .
H15 H -0.1343 0.6824 0.4866 0.072 Uiso 1 1 calc R . .
C1 C 0.0875(3) 0.6297(4) 0.3422(2) 0.0460(15) Uani 1 1 d . . .
H1 H 0.0996 0.6818 0.3470 0.055 Uiso 1 1 calc R . .
C13 C 0.0026(4) 0.6066(4) 0.5089(3) 0.075(2) Uani 1 1 d . . .
H13 H 0.0335 0.5846 0.5384 0.090 Uiso 1 1 calc R . .
C32 C 0.4467(3) 0.6119(4) 0.5697(2) 0.076(2) Uani 1 1 d . . .
H32A H 0.4657 0.5640 0.5861 0.114 Uiso 1 1 calc R . .
H32B H 0.4057 0.6166 0.5775 0.114 Uiso 1 1 calc R . .
H32C H 0.4722 0.6552 0.5871 0.114 Uiso 1 1 calc R . .
C23 C -0.2478(4) 0.3321(4) 0.3038(3) 0.089(3) Uani 1 1 d . . .
H23A H -0.2841 0.3254 0.3199 0.134 Uiso 1 1 calc R . .
H23B H -0.2157 0.2962 0.3224 0.134 Uiso 1 1 calc R . .
H23C H -0.2589 0.3223 0.2623 0.134 Uiso 1 1 calc R . .
C24 C -0.1929(3) 0.3873(4) 0.4249(3) 0.067(2) Uani 1 1 d . . .
H24A H -0.1658 0.3443 0.4215 0.100 Uiso 1 1 calc R . .
H24B H -0.2338 0.3678 0.4260 0.100 Uiso 1 1 calc R . .
H24C H -0.1759 0.4156 0.4604 0.100 Uiso 1 1 calc R . .
C7 C -0.0540(3) 0.3325(4) 0.3292(3) 0.075(2) Uani 1 1 d . . .
H7A H -0.0924 0.3576 0.3320 0.113 Uiso 1 1 calc R . .
H7B H -0.0399 0.2994 0.3627 0.113 Uiso 1 1 calc R . .
H7C H -0.0610 0.3017 0.2940 0.113 Uiso 1 1 calc R . .
C6 C 0.0736(3) 0.2862(4) 0.3247(3) 0.068(2) Uani 1 1 d . . .
H6A H 0.1132 0.2810 0.3139 0.101 Uiso 1 1 calc R . .
H6B H 0.0417 0.2599 0.2962 0.101 Uiso 1 1 calc R . .
H6C H 0.0765 0.2633 0.3627 0.101 Uiso 1 1 calc R . .
C14 C -0.0514(4) 0.6314(5) 0.5216(3) 0.078(2) Uani 1 1 d . . .
H14 H -0.0576 0.6265 0.5595 0.094 Uiso 1 1 calc R . .
C33 C 0.5606(3) 0.6176(5) 0.5248(3) 0.084(3) Uani 1 1 d . . .
H33A H 0.5931 0.6121 0.5036 0.126 Uiso 1 1 calc R . .
H33B H 0.5637 0.5759 0.5528 0.126 Uiso 1 1 calc R . .
H33C H 0.5652 0.6668 0.5451 0.126 Uiso 1 1 calc R . .
C47 C 0.2484(2) 0.9884(3) 0.5670(2) 0.0357(14) Uani 1 1 d . . .
O1 O 0.26056(17) 1.0575(2) 0.55545(15) 0.0422(10) Uani 1 1 d . . .
O2 O 0.24893(17) 0.9677(2) 0.61908(16) 0.0461(10) Uani 1 1 d . . .
N3 N -0.20946(18) 0.6013(3) 0.23716(17) 0.0300(10) 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 O6 2.075(4) . ?
Co1 N3 2.108(4) 2 ?
Co1 O1 2.138(3) 4_545 ?
Co1 N1 2.156(4) . ?
Co1 N5 2.162(4) . ?
Co1 O2 2.285(4) 4_545 ?
Cl1 C42 1.730(5) . ?
Cl2 C45 1.734(5) . ?
O5 C46 1.239(6) . ?
O6 C46 1.255(6) . ?
N1 C1 1.315(6) . ?
N1 C2 1.417(7) . ?
N2 C1 1.340(6) . ?
N2 C9 1.390(7) . ?
N2 C10 1.458(6) . ?
N4 C18 1.360(6) . ?
N4 C26 1.386(6) . ?
N4 C17 1.469(6) . ?
N5 C27 1.312(6) . ?
N5 C28 1.412(6) . ?
N6 C27 1.365(6) . ?
N6 C35 1.382(6) . ?
N6 C36 1.441(6) . ?
C37 C37 1.383(9) 2_655 ?
C37 C38 1.386(7) . ?
C37 C36 1.511(7) . ?
C19 C20 1.382(7) . ?
C19 C26 1.398(7) . ?
C19 N3 1.400(6) . ?
C35 C28 1.389(6) . ?
C35 C34 1.392(7) . ?
C28 C29 1.387(6) . ?
C41 C40 1.383(7) . ?
C41 C42 1.392(7) . ?
C41 H41 0.9300 . ?
C27 H27 0.9300 . ?
C26 C25 1.385(7) . ?
C45 C40 1.381(7) . ?
C45 C44 1.401(7) . ?
C29 C30 1.388(7) . ?
C29 H29 0.9300 . ?
C46 C40 1.536(7) . ?
C44 C43 1.384(7) . ?
C44 H44 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C43 C42 1.382(7) . ?
C43 C47 1.511(7) . ?
C2 C9 1.381(7) . ?
C2 C3 1.387(8) . ?
C18 N3 1.306(6) . ?
C18 H18 0.9300 . ?
C17 C16 1.499(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C16 C15 1.378(7) . ?
C16 C11 1.390(7) . ?
C9 C8 1.394(7) . ?
C30 C31 1.424(8) . ?
C30 C32 1.506(7) . ?
C34 C31 1.361(7) . ?
C34 H34 0.9300 . ?
C25 C22 1.378(8) . ?
C25 H25 0.9300 . ?
C8 C5 1.366(8) . ?
C8 H8 0.9300 . ?
C11 C12 1.411(7) . ?
C11 C10 1.500(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C3 C4 1.408(8) . ?
C3 H3 0.9300 . ?
C39 C38 1.367(7) . ?
C39 C39 1.369(11) 2_655 ?
C39 H39 0.9300 . ?
C20 C21 1.376(7) . ?
C20 H20 0.9300 . ?
C22 C21 1.407(8) . ?
C22 C24 1.524(7) . ?
C38 H38 0.9300 . ?
C12 C13 1.365(8) . ?
C12 H12 0.9300 . ?
C31 C33 1.526(7) . ?
C4 C5 1.421(8) . ?
C4 C6 1.491(8) . ?
C21 C23 1.513(8) . ?
C5 C7 1.506(8) . ?
C15 C14 1.384(8) . ?
C15 H15 0.9300 . ?
C1 H1 0.9300 . ?
C13 C14 1.350(9) . ?
C13 H13 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C14 H14 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C47 O1 1.254(6) . ?
C47 O2 1.266(6) . ?
O1 Co1 2.138(3) 4 ?
O2 Co1 2.285(4) 4 ?
N3 Co1 2.108(4) 2 ?

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
O6 Co1 N3 99.62(15) . 2 ?
O6 Co1 O1 94.21(14) . 4_545 ?
N3 Co1 O1 165.59(16) 2 4_545 ?
O6 Co1 N1 93.95(16) . . ?
N3 Co1 N1 84.78(15) 2 . ?
O1 Co1 N1 90.27(15) 4_545 . ?
O6 Co1 N5 92.30(15) . . ?
N3 Co1 N5 88.61(15) 2 . ?
O1 Co1 N5 94.90(15) 4_545 . ?
N1 Co1 N5 171.58(16) . . ?
O6 Co1 O2 152.82(14) . 4_545 ?
N3 Co1 O2 107.27(15) 2 4_545 ?
O1 Co1 O2 59.34(14) 4_545 4_545 ?
N1 Co1 O2 92.41(15) . 4_545 ?
N5 Co1 O2 84.56(14) . 4_545 ?
C46 O6 Co1 148.9(3) . . ?
C1 N1 C2 103.7(4) . . ?
C1 N1 Co1 121.1(4) . . ?
C2 N1 Co1 134.8(4) . . ?
C1 N2 C9 107.0(5) . . ?
C1 N2 C10 126.3(5) . . ?
C9 N2 C10 125.0(5) . . ?
C18 N4 C26 106.7(4) . . ?
C18 N4 C17 124.7(4) . . ?
C26 N4 C17 128.5(4) . . ?
C27 N5 C28 104.4(4) . . ?
C27 N5 Co1 124.1(3) . . ?
C28 N5 Co1 131.3(3) . . ?
C27 N6 C35 106.4(4) . . ?
C27 N6 C36 126.5(4) . . ?
C35 N6 C36 127.1(4) . . ?
C37 C37 C38 119.8(3) 2_655 . ?
C37 C37 C36 118.9(3) 2_655 . ?
C38 C37 C36 121.3(4) . . ?
C20 C19 C26 120.8(5) . . ?
C20 C19 N3 129.7(5) . . ?
C26 C19 N3 109.5(5) . . ?
N6 C35 C28 106.2(4) . . ?
N6 C35 C34 131.4(5) . . ?
C28 C35 C34 122.4(5) . . ?
C29 C28 C35 119.8(5) . . ?
C29 C28 N5 130.8(5) . . ?
C35 C28 N5 109.3(4) . . ?
C40 C41 C42 121.5(5) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
N5 C27 N6 113.7(4) . . ?
N5 C27 H27 123.2 . . ?
N6 C27 H27 123.2 . . ?
C25 C26 N4 134.1(5) . . ?
C25 C26 C19 120.6(5) . . ?
N4 C26 C19 105.3(4) . . ?
C40 C45 C44 120.4(5) . . ?
C40 C45 Cl2 124.2(4) . . ?
C44 C45 Cl2 115.5(4) . . ?
C28 C29 C30 118.3(5) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 H29 120.9 . . ?
O5 C46 O6 126.1(5) . . ?
O5 C46 C40 119.1(5) . . ?
O6 C46 C40 114.8(4) . . ?
C43 C44 C45 122.5(5) . . ?
C43 C44 H44 118.7 . . ?
C45 C44 H44 118.7 . . ?
N6 C36 C37 114.8(4) . . ?
N6 C36 H36A 108.6 . . ?
C37 C36 H36A 108.6 . . ?
N6 C36 H36B 108.6 . . ?
C37 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C42 C43 C44 116.2(5) . . ?
C42 C43 C47 126.5(5) . . ?
C44 C43 C47 117.4(5) . . ?
C9 C2 C3 119.6(6) . . ?
C9 C2 N1 109.8(5) . . ?
C3 C2 N1 130.6(5) . . ?
N3 C18 N4 113.6(5) . . ?
N3 C18 H18 123.2 . . ?
N4 C18 H18 123.2 . . ?
N4 C17 C16 113.8(4) . . ?
N4 C17 H17A 108.8 . . ?
C16 C17 H17A 108.8 . . ?
N4 C17 H17B 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C45 C40 C41 117.5(5) . . ?
C45 C40 C46 125.9(5) . . ?
C41 C40 C46 116.6(5) . . ?
C15 C16 C11 119.5(5) . . ?
C15 C16 C17 119.6(5) . . ?
C11 C16 C17 120.9(5) . . ?
C2 C9 N2 105.3(5) . . ?
C2 C9 C8 123.2(6) . . ?
N2 C9 C8 131.4(5) . . ?
C29 C30 C31 121.0(5) . . ?
C29 C30 C32 119.3(5) . . ?
C31 C30 C32 119.7(5) . . ?
C43 C42 C41 121.9(5) . . ?
C43 C42 Cl1 122.7(4) . . ?
C41 C42 Cl1 115.4(5) . . ?
C31 C34 C35 118.2(5) . . ?
C31 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C22 C25 C26 118.8(5) . . ?
C22 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C5 C8 C9 117.6(6) . . ?
C5 C8 H8 121.2 . . ?
C9 C8 H8 121.2 . . ?
C16 C11 C12 118.2(5) . . ?
C16 C11 C10 120.8(5) . . ?
C12 C11 C10 121.0(5) . . ?
N2 C10 C11 113.5(4) . . ?
N2 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C2 C3 C4 118.2(6) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C38 C39 C39 120.6(3) . 2_655 ?
C38 C39 H39 119.7 . . ?
C39 C39 H39 119.7 2_655 . ?
C21 C20 C19 118.6(5) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C25 C22 C21 120.4(5) . . ?
C25 C22 C24 118.7(5) . . ?
C21 C22 C24 120.9(6) . . ?
C39 C38 C37 119.6(5) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C13 C12 C11 120.5(6) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C34 C31 C30 120.3(5) . . ?
C34 C31 C33 120.5(6) . . ?
C30 C31 C33 119.2(6) . . ?
C3 C4 C5 120.5(6) . . ?
C3 C4 C6 119.1(6) . . ?
C5 C4 C6 120.3(6) . . ?
C20 C21 C22 120.9(6) . . ?
C20 C21 C23 118.3(5) . . ?
C22 C21 C23 120.8(5) . . ?
C8 C5 C4 120.7(6) . . ?
C8 C5 C7 119.2(6) . . ?
C4 C5 C7 120.0(6) . . ?
C16 C15 C14 121.2(6) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
N1 C1 N2 114.1(5) . . ?
N1 C1 H1 122.9 . . ?
N2 C1 H1 122.9 . . ?
C14 C13 C12 121.1(6) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C13 C14 C15 119.4(6) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C47 O2 120.9(5) . . ?
O1 C47 C43 118.3(5) . . ?
O2 C47 C43 120.7(5) . . ?
C47 O1 Co1 93.3(3) . 4 ?
C47 O2 Co1 86.4(3) . 4 ?
C18 N3 C19 104.9(4) . . ?
C18 N3 Co1 126.1(4) . 2 ?
C19 N3 Co1 128.0(4) . 2 ?

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
N3 Co1 O6 C46 47.6(7) 2 . . . ?
O1 Co1 O6 C46 -128.3(7) 4_545 . . . ?
N1 Co1 O6 C46 -37.7(7) . . . . ?
N5 Co1 O6 C46 136.6(7) . . . . ?
O2 Co1 O6 C46 -140.8(6) 4_545 . . . ?
O6 Co1 N1 C1 4.6(4) . . . . ?
N3 Co1 N1 C1 -94.7(4) 2 . . . ?
O1 Co1 N1 C1 98.8(4) 4_545 . . . ?
N5 Co1 N1 C1 -133.2(11) . . . . ?
O2 Co1 N1 C1 158.2(4) 4_545 . . . ?
O6 Co1 N1 C2 -167.2(5) . . . . ?
N3 Co1 N1 C2 93.5(5) 2 . . . ?
O1 Co1 N1 C2 -73.0(5) 4_545 . . . ?
N5 Co1 N1 C2 55.0(13) . . . . ?
O2 Co1 N1 C2 -13.6(5) 4_545 . . . ?
O6 Co1 N5 C27 -103.4(4) . . . . ?
N3 Co1 N5 C27 -3.8(4) 2 . . . ?
O1 Co1 N5 C27 162.2(4) 4_545 . . . ?
N1 Co1 N5 C27 34.5(13) . . . . ?
O2 Co1 N5 C27 103.7(4) 4_545 . . . ?
O6 Co1 N5 C28 80.3(4) . . . . ?
N3 Co1 N5 C28 179.8(4) 2 . . . ?
O1 Co1 N5 C28 -14.2(4) 4_545 . . . ?
N1 Co1 N5 C28 -141.9(10) . . . . ?
O2 Co1 N5 C28 -72.7(4) 4_545 . . . ?
C27 N6 C35 C28 -1.5(5) . . . . ?
C36 N6 C35 C28 178.2(5) . . . . ?
C27 N6 C35 C34 -177.9(6) . . . . ?
C36 N6 C35 C34 1.8(9) . . . . ?
N6 C35 C28 C29 -176.6(4) . . . . ?
C34 C35 C28 C29 0.2(8) . . . . ?
N6 C35 C28 N5 1.6(6) . . . . ?
C34 C35 C28 N5 178.4(5) . . . . ?
C27 N5 C28 C29 176.8(5) . . . . ?
Co1 N5 C28 C29 -6.3(8) . . . . ?
C27 N5 C28 C35 -1.0(5) . . . . ?
Co1 N5 C28 C35 175.9(3) . . . . ?
C28 N5 C27 N6 0.0(6) . . . . ?
Co1 N5 C27 N6 -177.1(3) . . . . ?
C35 N6 C27 N5 0.9(6) . . . . ?
C36 N6 C27 N5 -178.7(4) . . . . ?
C18 N4 C26 C25 -178.4(6) . . . . ?
C17 N4 C26 C25 1.4(9) . . . . ?
C18 N4 C26 C19 0.3(5) . . . . ?
C17 N4 C26 C19 -179.9(4) . . . . ?
C20 C19 C26 C25 -0.1(8) . . . . ?
N3 C19 C26 C25 178.9(5) . . . . ?
C20 C19 C26 N4 -179.0(5) . . . . ?
N3 C19 C26 N4 0.0(5) . . . . ?
C35 C28 C29 C30 -2.1(7) . . . . ?
N5 C28 C29 C30 -179.7(5) . . . . ?
Co1 O6 C46 O5 -23.6(11) . . . . ?
Co1 O6 C46 C40 156.8(5) . . . . ?
C40 C45 C44 C43 -3.8(8) . . . . ?
Cl2 C45 C44 C43 177.2(4) . . . . ?
C27 N6 C36 C37 -94.8(6) . . . . ?
C35 N6 C36 C37 85.6(6) . . . . ?
C37 C37 C36 N6 -172.3(5) 2_655 . . . ?
C38 C37 C36 N6 10.2(7) . . . . ?
C45 C44 C43 C42 0.7(8) . . . . ?
C45 C44 C43 C47 -179.5(5) . . . . ?
C1 N1 C2 C9 0.1(6) . . . . ?
Co1 N1 C2 C9 172.9(4) . . . . ?
C1 N1 C2 C3 178.3(5) . . . . ?
Co1 N1 C2 C3 -8.9(9) . . . . ?
C26 N4 C18 N3 -0.5(6) . . . . ?
C17 N4 C18 N3 179.7(4) . . . . ?
C18 N4 C17 C16 -138.8(5) . . . . ?
C26 N4 C17 C16 41.3(7) . . . . ?
C44 C45 C40 C41 3.8(7) . . . . ?
Cl2 C45 C40 C41 -177.3(4) . . . . ?
C44 C45 C40 C46 -175.8(5) . . . . ?
Cl2 C45 C40 C46 3.1(8) . . . . ?
C42 C41 C40 C45 -0.8(8) . . . . ?
C42 C41 C40 C46 178.8(5) . . . . ?
O5 C46 C40 C45 -17.7(8) . . . . ?
O6 C46 C40 C45 161.9(5) . . . . ?
O5 C46 C40 C41 162.8(5) . . . . ?
O6 C46 C40 C41 -17.6(7) . . . . ?
N4 C17 C16 C15 -115.2(6) . . . . ?
N4 C17 C16 C11 65.3(7) . . . . ?
C3 C2 C9 N2 -177.1(5) . . . . ?
N1 C2 C9 N2 1.3(6) . . . . ?
C3 C2 C9 C8 4.9(8) . . . . ?
N1 C2 C9 C8 -176.7(5) . . . . ?
C1 N2 C9 C2 -2.2(6) . . . . ?
C10 N2 C9 C2 -168.4(5) . . . . ?
C1 N2 C9 C8 175.6(5) . . . . ?
C10 N2 C9 C8 9.4(9) . . . . ?
C28 C29 C30 C31 1.8(8) . . . . ?
C28 C29 C30 C32 -178.5(5) . . . . ?
C44 C43 C42 C41 2.3(8) . . . . ?
C47 C43 C42 C41 -177.5(5) . . . . ?
C44 C43 C42 Cl1 178.8(4) . . . . ?
C47 C43 C42 Cl1 -1.0(8) . . . . ?
C40 C41 C42 C43 -2.3(8) . . . . ?
C40 C41 C42 Cl1 -179.0(4) . . . . ?
N6 C35 C34 C31 177.8(5) . . . . ?
C28 C35 C34 C31 1.9(8) . . . . ?
N4 C26 C25 C22 179.5(6) . . . . ?
C19 C26 C25 C22 1.0(8) . . . . ?
C2 C9 C8 C5 -1.9(8) . . . . ?
N2 C9 C8 C5 -179.3(5) . . . . ?
C15 C16 C11 C12 2.5(8) . . . . ?
C17 C16 C11 C12 -178.0(5) . . . . ?
C15 C16 C11 C10 -178.2(5) . . . . ?
C17 C16 C11 C10 1.3(8) . . . . ?
C1 N2 C10 C11 -93.5(7) . . . . ?
C9 N2 C10 C11 70.0(7) . . . . ?
C16 C11 C10 N2 -163.1(5) . . . . ?
C12 C11 C10 N2 16.2(8) . . . . ?
C9 C2 C3 C4 -4.7(8) . . . . ?
N1 C2 C3 C4 177.2(5) . . . . ?
C26 C19 C20 C21 0.0(8) . . . . ?
N3 C19 C20 C21 -178.8(5) . . . . ?
C26 C25 C22 C21 -1.7(9) . . . . ?
C26 C25 C22 C24 -179.9(5) . . . . ?
C39 C39 C38 C37 -2.0(12) 2_655 . . . ?
C37 C37 C38 C39 1.7(9) 2_655 . . . ?
C36 C37 C38 C39 179.2(5) . . . . ?
C16 C11 C12 C13 -0.5(9) . . . . ?
C10 C11 C12 C13 -179.8(6) . . . . ?
C35 C34 C31 C30 -2.2(9) . . . . ?
C35 C34 C31 C33 178.9(6) . . . . ?
C29 C30 C31 C34 0.4(9) . . . . ?
C32 C30 C31 C34 -179.3(6) . . . . ?
C29 C30 C31 C33 179.3(6) . . . . ?
C32 C30 C31 C33 -0.4(9) . . . . ?
C2 C3 C4 C5 2.1(8) . . . . ?
C2 C3 C4 C6 -176.1(5) . . . . ?
C19 C20 C21 C22 -0.7(9) . . . . ?
C19 C20 C21 C23 178.0(6) . . . . ?
C25 C22 C21 C20 1.6(9) . . . . ?
C24 C22 C21 C20 179.8(6) . . . . ?
C25 C22 C21 C23 -177.1(6) . . . . ?
C24 C22 C21 C23 1.1(10) . . . . ?
C9 C8 C5 C4 -0.9(8) . . . . ?
C9 C8 C5 C7 175.2(5) . . . . ?
C3 C4 C5 C8 0.8(8) . . . . ?
C6 C4 C5 C8 178.9(5) . . . . ?
C3 C4 C5 C7 -175.3(5) . . . . ?
C6 C4 C5 C7 2.8(8) . . . . ?
C11 C16 C15 C14 -3.2(10) . . . . ?
C17 C16 C15 C14 177.3(6) . . . . ?
C2 N1 C1 N2 -1.6(6) . . . . ?
Co1 N1 C1 N2 -175.6(3) . . . . ?
C9 N2 C1 N1 2.5(6) . . . . ?
C10 N2 C1 N1 168.4(5) . . . . ?
C11 C12 C13 C14 -0.8(11) . . . . ?
C12 C13 C14 C15 0.2(12) . . . . ?
C16 C15 C14 C13 1.8(12) . . . . ?
C42 C43 C47 O1 151.4(5) . . . . ?
C44 C43 C47 O1 -28.4(7) . . . . ?
C42 C43 C47 O2 -29.4(8) . . . . ?
C44 C43 C47 O2 150.8(5) . . . . ?
O2 C47 O1 Co1 -1.1(5) . . . 4 ?
C43 C47 O1 Co1 178.2(4) . . . 4 ?
O1 C47 O2 Co1 1.0(5) . . . 4 ?
C43 C47 O2 Co1 -178.2(4) . . . 4 ?
N4 C18 N3 C19 0.5(6) . . . . ?
N4 C18 N3 Co1 -168.9(3) . . . 2 ?
C20 C19 N3 C18 178.6(6) . . . . ?
C26 C19 N3 C18 -0.2(6) . . . . ?
C20 C19 N3 Co1 -12.3(8) . . . 2 ?
C26 C19 N3 Co1 168.8(3) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.086
####################################################################### 
# 
# 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 1514730'
_audit_update_record             
;
2016-11-03 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H28 Cl2 Co N4 O4'
_chemical_formula_weight         686.43

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_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   '	C 2/c '

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

_cell_length_a                   20.708(4)
_cell_length_b                   12.429(2)
_cell_length_c                   13.446(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.385(2)
_cell_angle_gamma                90.00
_cell_volume                     3100.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2019
_cell_measurement_theta_min      0.22
_cell_measurement_theta_max      24.09

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1412
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8209
_exptl_absorpt_correction_T_max  0.8812
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9226
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3552
_reflns_number_gt                2559
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL  (Bruker, 1999)'
_computing_publication_material  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)+(0.0464P)²+1.1180P] 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         3552
_refine_ls_number_parameters     206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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 0.5000 0.54290(3) 0.2500 0.03751(14) Uani 1 2 d S . .
Cl1 Cl 0.64563(3) 0.88187(5) 0.29385(5) 0.04877(18) Uani 1 1 d . . .
O2 O 0.59336(8) 0.57195(13) 0.40649(13) 0.0449(4) Uani 1 1 d . . .
O1 O 0.57546(8) 0.66970(13) 0.26243(13) 0.0505(4) Uani 1 1 d . . .
C12 C 0.48274(13) 0.04087(18) 0.57997(18) 0.0412(5) Uani 1 1 d . . .
H12 H 0.4709 0.0680 0.6343 0.049 Uiso 1 1 calc R . .
C16 C 0.68216(10) 0.70437(17) 0.43107(17) 0.0330(5) Uani 1 1 d . . .
N1 N 0.45615(10) 0.43102(15) 0.31738(16) 0.0452(5) Uani 1 1 d . . .
N2 N 0.46657(10) 0.29402(14) 0.43002(15) 0.0424(5) Uani 1 1 d . . .
C11 C 0.49713(11) 0.11085(16) 0.51256(17) 0.0373(5) Uani 1 1 d . . .
C17 C 0.61243(11) 0.64627(17) 0.36205(18) 0.0360(5) Uani 1 1 d . . .
C7 C 0.39784(11) 0.28634(17) 0.34223(18) 0.0387(5) Uani 1 1 d . . .
C13 C 0.48572(13) -0.06909(18) 0.56745(19) 0.0425(5) Uani 1 1 d . . .
H13 H 0.4760 -0.1153 0.6136 0.051 Uiso 1 1 calc R . .
C15 C 0.70185(10) 0.80427(17) 0.40664(17) 0.0338(5) Uani 1 1 d . . .
C2 C 0.39179(12) 0.37191(17) 0.27315(19) 0.0391(5) Uani 1 1 d . . .
C14 C 0.76851(11) 0.84799(17) 0.47431(17) 0.0357(5) Uani 1 1 d . . .
H14 H 0.7807 0.9146 0.4559 0.043 Uiso 1 1 calc R . .
C4 C 0.27116(12) 0.31756(19) 0.15306(19) 0.0432(6) Uani 1 1 d . . .
C3 C 0.32746(12) 0.38856(18) 0.17776(19) 0.0444(6) Uani 1 1 d . . .
H3 H 0.3226 0.4467 0.1314 0.053 Uiso 1 1 calc R . .
C6 C 0.34286(12) 0.21133(19) 0.3172(2) 0.0438(6) Uani 1 1 d . . .
H6 H 0.3485 0.1529 0.3635 0.053 Uiso 1 1 calc R . .
C1 C 0.49754(12) 0.38082(17) 0.4109(2) 0.0461(6) Uani 1 1 d . . .
H1 H 0.5438 0.4037 0.4588 0.055 Uiso 1 1 calc R . .
C10 C 0.49601(14) 0.22990(18) 0.53180(19) 0.0488(6) Uani 1 1 d . . .
H10A H 0.4676 0.2431 0.5716 0.059 Uiso 1 1 calc R . .
H10B H 0.5448 0.2538 0.5786 0.059 Uiso 1 1 calc R . .
C5 C 0.27944(12) 0.22661(19) 0.2209(2) 0.0444(6) Uani 1 1 d . . .
C9 C 0.20044(13) 0.3387(3) 0.0526(2) 0.0624(7) Uani 1 1 d . . .
H9A H 0.1632 0.3492 0.0757 0.094 Uiso 1 1 calc R . .
H9B H 0.1885 0.2784 0.0030 0.094 Uiso 1 1 calc R . .
H9C H 0.2047 0.4021 0.0152 0.094 Uiso 1 1 calc R . .
C8 C 0.21994(14) 0.1438(2) 0.1897(3) 0.0620(7) Uani 1 1 d . . .
H8A H 0.2354 0.0870 0.2437 0.093 Uiso 1 1 calc R . .
H8B H 0.2091 0.1146 0.1179 0.093 Uiso 1 1 calc R . .
H8C H 0.1776 0.1773 0.1877 0.093 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 N1 2.076(2) 2_655 ?
Co1 N1 2.076(2) . ?
Co1 O2 2.1633(15) . ?
Co1 O2 2.1633(15) 2_655 ?
Co1 O1 2.1729(16) 2_655 ?
Co1 O1 2.1729(16) . ?
Co1 C17 2.495(2) . ?
Co1 C17 2.495(2) 2_655 ?
Cl1 C15 1.737(2) . ?
O2 C17 1.255(3) . ?
O1 C17 1.246(3) . ?
C12 C11 1.381(3) . ?
C12 C13 1.382(3) . ?
C12 H12 0.9300 . ?
C16 C14 1.389(3) 7_666 ?
C16 C15 1.391(3) . ?
C16 C17 1.509(3) . ?
N1 C1 1.322(3) . ?
N1 C2 1.402(3) . ?
N2 C1 1.337(3) . ?
N2 C7 1.391(3) . ?
N2 C10 1.462(3) . ?
C11 C13 1.376(3) 5_656 ?
C11 C10 1.504(3) . ?
C7 C2 1.381(3) . ?
C7 C6 1.392(3) . ?
C13 C11 1.376(3) 5_656 ?
C13 H13 0.9300 . ?
C15 C14 1.383(3) . ?
C2 C3 1.394(3) . ?
C14 C16 1.390(3) 7_666 ?
C14 H14 0.9300 . ?
C4 C3 1.380(3) . ?
C4 C5 1.415(3) . ?
C4 C9 1.510(3) . ?
C3 H3 0.9300 . ?
C6 C5 1.388(3) . ?
C6 H6 0.9300 . ?
C1 H1 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C5 C8 1.515(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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
N1 Co1 N1 95.90(11) 2_655 . ?
N1 Co1 O2 99.27(7) 2_655 . ?
N1 Co1 O2 93.58(7) . . ?
N1 Co1 O2 93.58(7) 2_655 2_655 ?
N1 Co1 O2 99.27(7) . 2_655 ?
O2 Co1 O2 160.79(9) . 2_655 ?
N1 Co1 O1 153.04(7) 2_655 2_655 ?
N1 Co1 O1 94.61(7) . 2_655 ?
O2 Co1 O1 104.78(6) . 2_655 ?
O2 Co1 O1 60.19(6) 2_655 2_655 ?
N1 Co1 O1 94.61(7) 2_655 . ?
N1 Co1 O1 153.04(7) . . ?
O2 Co1 O1 60.19(6) . . ?
O2 Co1 O1 104.78(6) 2_655 . ?
O1 Co1 O1 87.01(10) 2_655 . ?
N1 Co1 C17 97.86(7) 2_655 . ?
N1 Co1 C17 123.59(7) . . ?
O2 Co1 C17 30.21(6) . . ?
O2 Co1 C17 133.81(7) 2_655 . ?
O1 Co1 C17 96.84(7) 2_655 . ?
O1 Co1 C17 29.98(6) . . ?
N1 Co1 C17 123.59(7) 2_655 2_655 ?
N1 Co1 C17 97.86(7) . 2_655 ?
O2 Co1 C17 133.81(7) . 2_655 ?
O2 Co1 C17 30.21(6) 2_655 2_655 ?
O1 Co1 C17 29.98(6) 2_655 2_655 ?
O1 Co1 C17 96.84(7) . 2_655 ?
C17 Co1 C17 118.00(10) . 2_655 ?
C17 O2 Co1 89.66(12) . . ?
C17 O1 Co1 89.45(13) . . ?
C11 C12 C13 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C16 C15 117.45(18) 7_666 . ?
C14 C16 C17 116.89(19) 7_666 . ?
C15 C16 C17 125.64(19) . . ?
C1 N1 C2 104.39(19) . . ?
C1 N1 Co1 120.45(16) . . ?
C2 N1 Co1 133.13(15) . . ?
C1 N2 C7 106.82(18) . . ?
C1 N2 C10 125.72(19) . . ?
C7 N2 C10 126.9(2) . . ?
C13 C11 C12 118.8(2) 5_656 . ?
C13 C11 C10 122.3(2) 5_656 . ?
C12 C11 C10 118.8(2) . . ?
O1 C17 O2 120.70(19) . . ?
O1 C17 C16 120.8(2) . . ?
O2 C17 C16 118.48(19) . . ?
O1 C17 Co1 60.58(11) . . ?
O2 C17 Co1 60.13(10) . . ?
C16 C17 Co1 177.58(15) . . ?
C2 C7 N2 105.71(19) . . ?
C2 C7 C6 122.2(2) . . ?
N2 C7 C6 132.0(2) . . ?
C11 C13 C12 120.6(2) 5_656 . ?
C11 C13 H13 119.7 5_656 . ?
C12 C13 H13 119.7 . . ?
C14 C15 C16 120.46(19) . . ?
C14 C15 Cl1 116.24(16) . . ?
C16 C15 Cl1 123.29(15) . . ?
C7 C2 C3 119.8(2) . . ?
C7 C2 N1 109.48(19) . . ?
C3 C2 N1 130.7(2) . . ?
C15 C14 C16 122.1(2) . 7_666 ?
C15 C14 H14 119.0 . . ?
C16 C14 H14 119.0 7_666 . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 C9 118.9(2) . . ?
C5 C4 C9 120.5(2) . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C6 C7 117.9(2) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
N1 C1 N2 113.6(2) . . ?
N1 C1 H1 123.2 . . ?
N2 C1 H1 123.2 . . ?
N2 C10 C11 114.02(18) . . ?
N2 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
N2 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 C8 118.8(2) . . ?
C4 C5 C8 120.9(2) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.055
