# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 1414118'
_audit_update_record             
;
2015-08-15 deposited with the CCDC.
2015-08-24 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         'C66 H54 Co3 N20 O18'
_chemical_formula_sum            'C66 H54 Co3 N20 O18'
_chemical_formula_weight         1592.08

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0510(8)
_cell_length_b                   17.7700(13)
_cell_length_c                   17.9534(13)
_cell_angle_alpha                67.2500(10)
_cell_angle_beta                 74.9280(10)
_cell_angle_gamma                81.5690(10)
_cell_volume                     2851.6(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4778
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      24.50

_exptl_crystal_description       clock
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.927
_exptl_crystal_F_000             815
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.484
_shelx_estimated_absorpt_T_min   0.872
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8724
_exptl_absorpt_correction_T_max  0.9266
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21376
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.412
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             9930
_reflns_number_gt                7379
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1100P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9930
_refine_ls_number_parameters     484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1727
_refine_ls_wR_factor_gt          0.1623
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.70228(4) 0.43109(2) 0.48700(2) 0.02512(14) Uani 1 1 d . . . . .
Co2 Co 1.5000 0.0000 0.5000 0.03588(18) Uani 1 2 d S . P . .
C1 C 0.9433(3) 0.36698(18) 0.48834(19) 0.0295(7) Uani 1 1 d . . . . .
C2 C 1.0869(3) 0.33172(17) 0.49231(19) 0.0295(6) Uani 1 1 d . . . . .
C3 C 1.1332(3) 0.26144(18) 0.4759(2) 0.0343(7) Uani 1 1 d . . . . .
H3 H 1.0743 0.2352 0.4627 0.041 Uiso 1 1 calc R U . . .
C4 C 1.2677(3) 0.22972(18) 0.4792(2) 0.0347(7) Uani 1 1 d . . . . .
C5 C 1.3562(3) 0.27110(18) 0.4956(2) 0.0320(7) Uani 1 1 d . . . . .
H5 H 1.4473 0.2514 0.4951 0.038 Uiso 1 1 calc R U . . .
C6 C 1.3115(3) 0.34150(16) 0.51279(18) 0.0274(6) Uani 1 1 d . . . . .
C7 C 1.1746(3) 0.37131(17) 0.51218(19) 0.0294(6) Uani 1 1 d . . . . .
H7 H 1.1423 0.4176 0.5251 0.035 Uiso 1 1 calc R U . . .
C8 C 1.3161(3) 0.15142(19) 0.4631(2) 0.0413(8) Uani 1 1 d . . . . .
C9 C 1.4079(3) 0.38854(17) 0.52785(18) 0.0267(6) Uani 1 1 d . . . . .
C10 C 0.7465(3) 0.4974(2) 0.2911(2) 0.0368(7) Uani 1 1 d . . . . .
H10 H 0.7655 0.5503 0.2823 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7020(5) 0.3735(2) 0.3454(2) 0.0538(10) Uani 1 1 d . . . . .
H11 H 0.6820 0.3220 0.3855 0.065 Uiso 1 1 calc R U . . .
C12 C 0.7583(3) 0.5136(2) 0.1444(2) 0.0386(7) Uani 1 1 d . . . . .
C13 C 0.7966(4) 0.4682(2) 0.0938(2) 0.0503(9) Uani 1 1 d . . . . .
H13 H 0.8072 0.4116 0.1167 0.060 Uiso 1 1 calc R U . . .
C14 C 0.8186(4) 0.5074(2) 0.0103(2) 0.0526(10) Uani 1 1 d . . . . .
H14 H 0.8439 0.4768 -0.0236 0.063 Uiso 1 1 calc R U . . .
C15 C 0.8043(4) 0.5912(2) -0.0253(2) 0.0420(8) Uani 1 1 d . . . . .
C16 C 0.7626(4) 0.6358(2) 0.0260(2) 0.0535(10) Uani 1 1 d . . . . .
H16 H 0.7486 0.6923 0.0033 0.064 Uiso 1 1 calc R U . . .
C17 C 0.7418(4) 0.5966(2) 0.1109(2) 0.0532(10) Uani 1 1 d . . . . .
H17 H 0.7167 0.6268 0.1452 0.064 Uiso 1 1 calc R U . . .
C18 C 0.9097(4) 0.6994(2) -0.1557(2) 0.0445(8) Uani 1 1 d . . . . .
C19 C 0.9034(4) 0.7474(3) -0.2372(2) 0.0580(10) Uani 1 1 d . . . . .
H19 H 0.8409 0.7364 -0.2614 0.070 Uiso 1 1 calc R U . . .
C20 C 0.9900(4) 0.8115(3) -0.2823(2) 0.0595(11) Uani 1 1 d . . . . .
H20 H 0.9854 0.8434 -0.3366 0.071 Uiso 1 1 calc R U . . .
C21 C 1.0819(4) 0.8279(2) -0.2473(2) 0.0536(10) Uani 1 1 d . . . . .
C22 C 1.0859(4) 0.7828(2) -0.1659(2) 0.0533(9) Uani 1 1 d . . . . .
H22 H 1.1457 0.7957 -0.1413 0.064 Uiso 1 1 calc R U . . .
C23 C 1.0007(4) 0.7185(2) -0.1212(2) 0.0484(9) Uani 1 1 d . . . . .
H23 H 1.0051 0.6875 -0.0666 0.058 Uiso 1 1 calc R U . . .
C24 C 1.2534(4) 0.9040(2) -0.3714(2) 0.0513(9) Uani 1 1 d . . . . .
H24 H 1.2475 0.8760 -0.4046 0.062 Uiso 1 1 calc R U . . .
C25 C 1.3074(5) 0.9826(3) -0.3250(3) 0.0875(17) Uani 1 1 d . . . . .
H25 H 1.3526 1.0228 -0.3217 0.105 Uiso 1 1 calc R U . . .
C26 C 0.7964(4) 0.5874(2) -0.1587(2) 0.0440(8) Uani 1 1 d . . . . .
C27 C 0.8939(4) 0.5711(2) -0.2210(2) 0.0507(9) Uani 1 1 d . . . . .
H27 H 0.9832 0.5880 -0.2341 0.061 Uiso 1 1 calc R U . . .
C28 C 0.8605(4) 0.5302(2) -0.2641(2) 0.0467(9) Uani 1 1 d . . . . .
H28 H 0.9270 0.5194 -0.3061 0.056 Uiso 1 1 calc R U . . .
C29 C 0.7291(3) 0.5054(2) -0.2452(2) 0.0395(8) Uani 1 1 d . . . . .
C30 C 0.6306(4) 0.5194(2) -0.1816(2) 0.0510(9) Uani 1 1 d . . . . .
H30 H 0.5418 0.5017 -0.1681 0.061 Uiso 1 1 calc R U . . .
C31 C 0.6658(4) 0.5595(2) -0.1386(2) 0.0542(10) Uani 1 1 d . . . . .
H31 H 0.6004 0.5682 -0.0950 0.065 Uiso 1 1 calc R U . . .
C32 C 0.7587(3) 0.45964(19) -0.36416(19) 0.0352(7) Uani 1 1 d . . . . .
H32 H 0.8473 0.4767 -0.3921 0.042 Uiso 1 1 calc R U . . .
C33 C 0.5647(4) 0.4102(3) -0.3288(2) 0.0550(10) Uani 1 1 d . . . . .
H33 H 0.4908 0.3847 -0.3295 0.066 Uiso 1 1 calc R U . . .
N1 N 0.7226(3) 0.43716(16) 0.36426(16) 0.0377(6) Uani 1 1 d . . . . .
N2 N 0.7392(3) 0.47128(16) 0.23212(16) 0.0371(6) Uani 1 1 d . . . . .
N3 N 0.7124(4) 0.38974(18) 0.26687(18) 0.0561(9) Uani 1 1 d . . . . .
N4 N 0.8291(3) 0.63067(18) -0.11335(16) 0.0491(8) Uani 1 1 d . . . . .
N5 N 1.1786(3) 0.89019(19) -0.2958(2) 0.0560(8) Uani 1 1 d . . . . .
N6 N 1.2122(5) 0.9421(3) -0.2650(3) 0.0967(16) Uani 1 1 d . . . . .
N7 N 1.3372(3) 0.96249(17) -0.39329(19) 0.0483(8) Uani 1 1 d . . . . .
N8 N 0.6805(3) 0.42519(16) -0.38960(16) 0.0365(6) Uani 1 1 d . . . . .
N9 N 0.6915(3) 0.46622(17) -0.29236(16) 0.0377(6) Uani 1 1 d . . . . .
N10 N 0.5651(3) 0.4347(2) -0.26878(19) 0.0619(10) Uani 1 1 d . . . . .
O1 O 0.8465(2) 0.32115(13) 0.50472(15) 0.0382(5) Uani 1 1 d . . . . .
O2 O 0.9208(2) 0.44301(12) 0.46885(13) 0.0338(5) Uani 1 1 d . . . . .
O3 O 1.2376(3) 0.12202(16) 0.4393(2) 0.0713(9) Uani 1 1 d . . . . .
O4 O 1.4314(2) 0.12114(12) 0.47670(16) 0.0453(6) Uani 1 1 d . . . . .
O5 O 1.3600(2) 0.44917(12) 0.54775(13) 0.0343(5) Uani 1 1 d . . . . .
O6 O 1.5328(2) 0.36432(12) 0.51821(14) 0.0343(5) Uani 1 1 d . . . . .
O7 O 1.3756(3) -0.01584(15) 0.42747(17) 0.0544(7) Uani 1 1 d . . . . .
H7A H 1.3645 0.0351 0.3834 0.082 Uiso 1 1 d R U . . .
H7B H 1.2868 -0.0333 0.4620 0.082 Uiso 1 1 d R U . . .
O8 O 0.7747(5) 0.1702(2) 0.5064(3) 0.1181(15) Uani 1 1 d . . . . .
H8A H 0.7959 0.2150 0.5059 0.142 Uiso 1 1 d R U . . .
H8B H 0.7047 0.1525 0.5454 0.177 Uiso 1 1 d R U . . .
O9 O 0.9909(5) 0.0593(3) 0.5298(4) 0.179(3) Uani 1 1 d . . . . .
H9A H 1.0681 0.0791 0.5011 0.214 Uiso 1 1 d R U . . .
H9B H 0.9376 0.0960 0.5433 0.268 Uiso 1 1 d 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 O5 2.0236(19) 2_766 ?
Co1 O6 2.051(2) 1_455 ?
Co1 N1 2.121(3) . ?
Co1 N8 2.131(3) 1_556 ?
Co1 O2 2.164(2) . ?
Co1 O1 2.224(2) . ?
Co2 O4 2.0744(19) 2_856 ?
Co2 O4 2.0744(19) . ?
Co2 N7 2.120(3) 2_865 ?
Co2 N7 2.120(3) 1_546 ?
Co2 O7 2.138(3) 2_856 ?
Co2 O7 2.138(3) . ?
C1 O2 1.259(3) . ?
C1 O1 1.263(3) . ?
C1 C2 1.495(4) . ?
C2 C3 1.380(4) . ?
C2 C7 1.392(4) . ?
C3 C4 1.394(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(4) . ?
C4 C8 1.515(4) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.401(4) . ?
C6 C9 1.503(4) . ?
C7 H7 0.9300 . ?
C8 O3 1.243(4) . ?
C8 O4 1.247(4) . ?
C9 O5 1.255(3) . ?
C9 O6 1.256(3) . ?
C10 N1 1.324(4) . ?
C10 N2 1.332(4) . ?
C10 H10 0.9300 . ?
C11 N3 1.303(4) . ?
C11 N1 1.357(4) . ?
C11 H11 0.9300 . ?
C12 C17 1.364(5) . ?
C12 C13 1.385(5) . ?
C12 N2 1.432(4) . ?
C13 C14 1.358(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(5) . ?
C15 N4 1.428(4) . ?
C16 C17 1.381(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.374(5) . ?
C18 C19 1.392(5) . ?
C18 N4 1.406(4) . ?
C19 C20 1.386(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.361(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.377(5) . ?
C21 N5 1.435(4) . ?
C22 C23 1.380(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 N7 1.309(4) . ?
C24 N5 1.315(5) . ?
C24 H24 0.9300 . ?
C25 N6 1.288(6) . ?
C25 N7 1.354(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(5) . ?
C26 C31 1.380(5) . ?
C26 N4 1.435(4) . ?
C27 C28 1.372(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.370(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.380(5) . ?
C29 N9 1.429(4) . ?
C30 C31 1.368(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 N8 1.321(4) . ?
C32 N9 1.331(4) . ?
C32 H32 0.9300 . ?
C33 N10 1.310(4) . ?
C33 N8 1.350(4) . ?
C33 H33 0.9300 . ?
N2 N3 1.374(4) . ?
N5 N6 1.362(4) . ?
N7 Co2 2.120(3) 1_564 ?
N8 Co1 2.131(3) 1_554 ?
N9 N10 1.361(4) . ?
O5 Co1 2.024(2) 2_766 ?
O6 Co1 2.051(2) 1_655 ?
O7 H7A 0.9600 . ?
O7 H7B 0.9600 . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8501 . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8500 . ?

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 O6 108.22(8) 2_766 1_455 ?
O5 Co1 N1 89.78(9) 2_766 . ?
O6 Co1 N1 86.47(10) 1_455 . ?
O5 Co1 N8 90.05(9) 2_766 1_556 ?
O6 Co1 N8 93.27(9) 1_455 1_556 ?
N1 Co1 N8 179.62(10) . 1_556 ?
O5 Co1 O2 98.90(8) 2_766 . ?
O6 Co1 O2 152.87(8) 1_455 . ?
N1 Co1 O2 93.00(9) . . ?
N8 Co1 O2 87.36(9) 1_556 . ?
O5 Co1 O1 158.42(8) 2_766 . ?
O6 Co1 O1 92.97(8) 1_455 . ?
N1 Co1 O1 87.42(9) . . ?
N8 Co1 O1 92.87(9) 1_556 . ?
O2 Co1 O1 59.93(7) . . ?
O4 Co2 O4 180.0 2_856 . ?
O4 Co2 N7 90.25(10) 2_856 2_865 ?
O4 Co2 N7 89.75(10) . 2_865 ?
O4 Co2 N7 89.75(10) 2_856 1_546 ?
O4 Co2 N7 90.25(10) . 1_546 ?
N7 Co2 N7 180.0 2_865 1_546 ?
O4 Co2 O7 93.02(9) 2_856 2_856 ?
O4 Co2 O7 86.98(9) . 2_856 ?
N7 Co2 O7 90.17(11) 2_865 2_856 ?
N7 Co2 O7 89.83(11) 1_546 2_856 ?
O4 Co2 O7 86.98(9) 2_856 . ?
O4 Co2 O7 93.02(9) . . ?
N7 Co2 O7 89.83(11) 2_865 . ?
N7 Co2 O7 90.17(11) 1_546 . ?
O7 Co2 O7 180.00(9) 2_856 . ?
O2 C1 O1 120.8(3) . . ?
O2 C1 C2 118.7(3) . . ?
O1 C1 C2 120.5(3) . . ?
C3 C2 C7 120.1(3) . . ?
C3 C2 C1 120.9(3) . . ?
C7 C2 C1 119.0(3) . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 C8 120.9(3) . . ?
C3 C4 C8 119.7(3) . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 118.9(3) . . ?
C5 C6 C9 121.6(3) . . ?
C7 C6 C9 119.4(2) . . ?
C2 C7 C6 120.1(3) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
O3 C8 O4 125.6(3) . . ?
O3 C8 C4 118.0(3) . . ?
O4 C8 C4 116.4(3) . . ?
O5 C9 O6 124.5(3) . . ?
O5 C9 C6 118.8(2) . . ?
O6 C9 C6 116.6(2) . . ?
N1 C10 N2 110.0(3) . . ?
N1 C10 H10 125.0 . . ?
N2 C10 H10 125.0 . . ?
N3 C11 N1 115.1(3) . . ?
N3 C11 H11 122.5 . . ?
N1 C11 H11 122.5 . . ?
C17 C12 C13 120.4(3) . . ?
C17 C12 N2 121.2(3) . . ?
C13 C12 N2 118.4(3) . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 121.6(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 118.6(3) . . ?
C14 C15 N4 120.3(3) . . ?
C16 C15 N4 121.1(3) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C12 C17 C16 119.9(3) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C23 C18 C19 118.4(3) . . ?
C23 C18 N4 122.3(3) . . ?
C19 C18 N4 119.2(3) . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 N5 120.3(4) . . ?
C22 C21 N5 119.5(4) . . ?
C21 C22 C23 119.5(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C18 C23 C22 121.3(3) . . ?
C18 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
N7 C24 N5 110.8(3) . . ?
N7 C24 H24 124.6 . . ?
N5 C24 H24 124.6 . . ?
N6 C25 N7 115.5(4) . . ?
N6 C25 H25 122.2 . . ?
N7 C25 H25 122.2 . . ?
C27 C26 C31 118.8(3) . . ?
C27 C26 N4 121.3(3) . . ?
C31 C26 N4 119.9(3) . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 N9 120.4(3) . . ?
C30 C29 N9 119.2(3) . . ?
C31 C30 C29 118.9(3) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C26 121.3(3) . . ?
C30 C31 H31 119.3 . . ?
C26 C31 H31 119.3 . . ?
N8 C32 N9 109.6(3) . . ?
N8 C32 H32 125.2 . . ?
N9 C32 H32 125.2 . . ?
N10 C33 N8 114.3(3) . . ?
N10 C33 H33 122.8 . . ?
N8 C33 H33 122.8 . . ?
C10 N1 C11 103.0(3) . . ?
C10 N1 Co1 133.1(2) . . ?
C11 N1 Co1 123.7(2) . . ?
C10 N2 N3 109.5(3) . . ?
C10 N2 C12 130.4(3) . . ?
N3 N2 C12 120.2(2) . . ?
C11 N3 N2 102.4(3) . . ?
C18 N4 C15 121.7(3) . . ?
C18 N4 C26 119.7(3) . . ?
C15 N4 C26 117.1(3) . . ?
C24 N5 N6 109.5(3) . . ?
C24 N5 C21 128.1(3) . . ?
N6 N5 C21 122.3(3) . . ?
C25 N6 N5 102.1(4) . . ?
C24 N7 C25 102.1(3) . . ?
C24 N7 Co2 127.8(2) . 1_564 ?
C25 N7 Co2 129.4(3) . 1_564 ?
C32 N8 C33 103.6(3) . . ?
C32 N8 Co1 126.5(2) . 1_554 ?
C33 N8 Co1 126.8(2) . 1_554 ?
C32 N9 N10 109.8(3) . . ?
C32 N9 C29 129.8(3) . . ?
N10 N9 C29 120.3(3) . . ?
C33 N10 N9 102.7(3) . . ?
C1 O1 Co1 88.20(17) . . ?
C1 O2 Co1 91.01(17) . . ?
C8 O4 Co2 126.0(2) . . ?
C9 O5 Co1 148.9(2) . 2_766 ?
C9 O6 Co1 128.13(19) . 1_655 ?
Co2 O7 H7A 109.3 . . ?
Co2 O7 H7B 109.3 . . ?
H7A O7 H7B 109.5 . . ?
H8A O8 H8B 109.5 . . ?
H9A O9 H9B 109.5 . . ?

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
O2 C1 C2 C3 -150.4(3) . . . . ?
O1 C1 C2 C3 30.0(4) . . . . ?
O2 C1 C2 C7 29.0(4) . . . . ?
O1 C1 C2 C7 -150.6(3) . . . . ?
C7 C2 C3 C4 0.0(5) . . . . ?
C1 C2 C3 C4 179.4(3) . . . . ?
C2 C3 C4 C5 -2.7(5) . . . . ?
C2 C3 C4 C8 178.5(3) . . . . ?
C3 C4 C5 C6 3.1(5) . . . . ?
C8 C4 C5 C6 -178.1(3) . . . . ?
C4 C5 C6 C7 -0.9(5) . . . . ?
C4 C5 C6 C9 -177.9(3) . . . . ?
C3 C2 C7 C6 2.2(5) . . . . ?
C1 C2 C7 C6 -177.2(3) . . . . ?
C5 C6 C7 C2 -1.8(4) . . . . ?
C9 C6 C7 C2 175.3(3) . . . . ?
C5 C4 C8 O3 -171.8(3) . . . . ?
C3 C4 C8 O3 7.0(5) . . . . ?
C5 C4 C8 O4 9.6(5) . . . . ?
C3 C4 C8 O4 -171.6(3) . . . . ?
C5 C6 C9 O5 -176.0(3) . . . . ?
C7 C6 C9 O5 7.0(4) . . . . ?
C5 C6 C9 O6 5.0(4) . . . . ?
C7 C6 C9 O6 -172.0(3) . . . . ?
C17 C12 C13 C14 0.4(6) . . . . ?
N2 C12 C13 C14 -178.4(3) . . . . ?
C12 C13 C14 C15 0.3(6) . . . . ?
C13 C14 C15 C16 -1.9(6) . . . . ?
C13 C14 C15 N4 179.5(4) . . . . ?
C14 C15 C16 C17 2.7(6) . . . . ?
N4 C15 C16 C17 -178.7(3) . . . . ?
C13 C12 C17 C16 0.4(6) . . . . ?
N2 C12 C17 C16 179.2(3) . . . . ?
C15 C16 C17 C12 -2.0(6) . . . . ?
C23 C18 C19 C20 1.6(6) . . . . ?
N4 C18 C19 C20 -174.8(4) . . . . ?
C18 C19 C20 C21 0.1(7) . . . . ?
C19 C20 C21 C22 -2.4(6) . . . . ?
C19 C20 C21 N5 175.3(4) . . . . ?
C20 C21 C22 C23 3.0(6) . . . . ?
N5 C21 C22 C23 -174.7(4) . . . . ?
C19 C18 C23 C22 -1.0(6) . . . . ?
N4 C18 C23 C22 175.3(4) . . . . ?
C21 C22 C23 C18 -1.3(6) . . . . ?
C31 C26 C27 C28 2.1(6) . . . . ?
N4 C26 C27 C28 -179.5(3) . . . . ?
C26 C27 C28 C29 0.1(6) . . . . ?
C27 C28 C29 C30 -1.7(6) . . . . ?
C27 C28 C29 N9 177.0(3) . . . . ?
C28 C29 C30 C31 1.0(6) . . . . ?
N9 C29 C30 C31 -177.7(3) . . . . ?
C29 C30 C31 C26 1.2(6) . . . . ?
C27 C26 C31 C30 -2.8(6) . . . . ?
N4 C26 C31 C30 178.8(4) . . . . ?
N2 C10 N1 C11 0.6(4) . . . . ?
N2 C10 N1 Co1 -175.1(2) . . . . ?
N3 C11 N1 C10 0.5(5) . . . . ?
N3 C11 N1 Co1 176.7(3) . . . . ?
N1 C10 N2 N3 -1.4(4) . . . . ?
N1 C10 N2 C12 -179.5(3) . . . . ?
C17 C12 N2 C10 -23.0(5) . . . . ?
C13 C12 N2 C10 155.9(4) . . . . ?
C17 C12 N2 N3 159.2(4) . . . . ?
C13 C12 N2 N3 -22.0(5) . . . . ?
N1 C11 N3 N2 -1.3(5) . . . . ?
C10 N2 N3 C11 1.6(4) . . . . ?
C12 N2 N3 C11 179.9(3) . . . . ?
C23 C18 N4 C15 19.5(5) . . . . ?
C19 C18 N4 C15 -164.2(4) . . . . ?
C23 C18 N4 C26 -146.2(4) . . . . ?
C19 C18 N4 C26 30.1(5) . . . . ?
C14 C15 N4 C18 -133.6(4) . . . . ?
C16 C15 N4 C18 47.8(5) . . . . ?
C14 C15 N4 C26 32.5(5) . . . . ?
C16 C15 N4 C26 -146.1(4) . . . . ?
C27 C26 N4 C18 42.5(5) . . . . ?
C31 C26 N4 C18 -139.2(4) . . . . ?
C27 C26 N4 C15 -123.9(4) . . . . ?
C31 C26 N4 C15 54.5(5) . . . . ?
N7 C24 N5 N6 0.5(5) . . . . ?
N7 C24 N5 C21 -175.5(4) . . . . ?
C20 C21 N5 C24 -44.1(6) . . . . ?
C22 C21 N5 C24 133.5(4) . . . . ?
C20 C21 N5 N6 140.4(5) . . . . ?
C22 C21 N5 N6 -41.9(6) . . . . ?
N7 C25 N6 N5 1.2(7) . . . . ?
C24 N5 N6 C25 -1.0(6) . . . . ?
C21 N5 N6 C25 175.3(5) . . . . ?
N5 C24 N7 C25 0.2(5) . . . . ?
N5 C24 N7 Co2 170.8(3) . . . 1_564 ?
N6 C25 N7 C24 -0.9(6) . . . . ?
N6 C25 N7 Co2 -171.3(4) . . . 1_564 ?
N9 C32 N8 C33 -1.1(4) . . . . ?
N9 C32 N8 Co1 159.9(2) . . . 1_554 ?
N10 C33 N8 C32 1.4(5) . . . . ?
N10 C33 N8 Co1 -159.5(3) . . . 1_554 ?
N8 C32 N9 N10 0.5(4) . . . . ?
N8 C32 N9 C29 -174.0(3) . . . . ?
C28 C29 N9 C32 -12.2(6) . . . . ?
C30 C29 N9 C32 166.5(4) . . . . ?
C28 C29 N9 N10 173.7(3) . . . . ?
C30 C29 N9 N10 -7.6(5) . . . . ?
N8 C33 N10 N9 -1.1(5) . . . . ?
C32 N9 N10 C33 0.3(4) . . . . ?
C29 N9 N10 C33 175.4(3) . . . . ?
O2 C1 O1 Co1 -2.6(3) . . . . ?
C2 C1 O1 Co1 177.0(3) . . . . ?
O1 C1 O2 Co1 2.7(3) . . . . ?
C2 C1 O2 Co1 -176.9(2) . . . . ?
O3 C8 O4 Co2 -20.5(6) . . . . ?
C4 C8 O4 Co2 158.0(2) . . . . ?
O6 C9 O5 Co1 97.6(4) . . . 2_766 ?
C6 C9 O5 Co1 -81.3(4) . . . 2_766 ?
O5 C9 O6 Co1 -25.6(4) . . . 1_655 ?
C6 C9 O6 Co1 153.3(2) . . . 1_655 ?

_refine_diff_density_max         0.445
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.098
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.021 0.000 0.000 1352 241 ' '
_platon_squeeze_details          
;
;

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1414119'
_audit_update_record             
;
2015-08-15 deposited with the CCDC.
2015-08-24 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         'C32 H22 Co N10 O4'
_chemical_formula_sum            'C32 H22 Co N10 O4'
_chemical_formula_weight         669.52

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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   10.9941(10)
_cell_length_b                   20.2900(19)
_cell_length_c                   25.862(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5769.0(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5139
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      27.58

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             2744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.654
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8329
_exptl_absorpt_correction_T_max  0.8858
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45007
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_av_R_equivalents  0.1372
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.575
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5889
_reflns_number_gt                4132
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0715P)²+3.0993P] 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         5889
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1557
_refine_ls_wR_factor_gt          0.1369
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.15935(4) 0.69174(2) 1.01803(2) 0.03156(16) Uani 1 1 d . . . . .
C1 C 1.0286(4) 0.5786(2) 0.96444(17) 0.0538(11) Uani 1 1 d . . . . .
H1 H 1.0876 0.5507 0.9780 0.065 Uiso 1 1 calc R U . . .
C2 C 0.9317(3) 0.66488(17) 0.94753(13) 0.0351(7) Uani 1 1 d . . . . .
H2 H 0.9054 0.7084 0.9462 0.042 Uiso 1 1 calc R U . . .
C3 C 0.9657(3) 0.66206(18) 1.09798(14) 0.0425(9) Uani 1 1 d . . . . .
H3 H 0.9099 0.6867 1.0790 0.051 Uiso 1 1 calc R U . . .
C4 C 1.1334(3) 0.62422(16) 1.12436(13) 0.0346(7) Uani 1 1 d . . . . .
H4 H 1.2157 0.6158 1.1291 0.042 Uiso 1 1 calc R U . . .
C5 C 0.0000(5) 0.8120(3) 0.83448(19) 0.0892(19) Uani 1 1 d . . . . .
H5 H 0.0137 0.8073 0.8698 0.107 Uiso 1 1 calc R U . . .
C6 C -0.0725(4) 0.8373(2) 0.76430(18) 0.0562(11) Uani 1 1 d . . . . .
H6 H -0.1237 0.8559 0.7396 0.067 Uiso 1 1 calc R U . . .
C7 C 0.7700(3) 0.61327(16) 0.89300(12) 0.0318(7) Uani 1 1 d . . . . .
C8 C 0.7003(3) 0.66936(17) 0.88603(13) 0.0347(7) Uani 1 1 d . . . . .
H8 H 0.7236 0.7091 0.9009 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5949(3) 0.66555(16) 0.85650(12) 0.0329(7) Uani 1 1 d . . . . .
H9 H 0.5473 0.7030 0.8520 0.039 Uiso 1 1 calc R U . . .
C10 C 0.5596(3) 0.60667(16) 0.83352(12) 0.0326(7) Uani 1 1 d . . . . .
C11 C 0.6331(3) 0.55170(17) 0.84041(14) 0.0401(8) Uani 1 1 d . . . . .
H11 H 0.6118 0.5120 0.8248 0.048 Uiso 1 1 calc R U . . .
C12 C 0.7372(3) 0.55507(16) 0.86996(14) 0.0384(8) Uani 1 1 d . . . . .
H12 H 0.7854 0.5178 0.8743 0.046 Uiso 1 1 calc R U . . .
C13 C 0.4516(3) 0.55192(17) 0.76386(13) 0.0361(8) Uani 1 1 d . . . . .
C14 C 0.3645(3) 0.50275(18) 0.76421(14) 0.0407(8) Uani 1 1 d . . . . .
H14 H 0.3049 0.5029 0.7897 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3642(3) 0.45362(18) 0.72751(14) 0.0397(8) Uani 1 1 d . . . . .
H15 H 0.3053 0.4207 0.7282 0.048 Uiso 1 1 calc R U . . .
C16 C 1.0470(3) 0.54602(16) 1.18960(13) 0.0329(7) Uani 1 1 d . . . . .
C17 C 0.9606(3) 0.49718(18) 1.18778(13) 0.0413(8) Uani 1 1 d . . . . .
H17 H 0.9018 0.4973 1.1619 0.050 Uiso 1 1 calc R U . . .
C18 C 0.5385(3) 0.55226(18) 0.72467(15) 0.0447(9) Uani 1 1 d . . . . .
H18 H 0.5960 0.5858 0.7233 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3580(3) 0.64847(17) 0.80374(13) 0.0353(8) Uani 1 1 d . . . . .
C20 C 0.3074(3) 0.6722(2) 0.84933(14) 0.0470(9) Uani 1 1 d . . . . .
H20 H 0.3382 0.6581 0.8809 0.056 Uiso 1 1 calc R U . . .
C21 C 0.2119(3) 0.7165(2) 0.84826(15) 0.0486(9) Uani 1 1 d . . . . .
H21 H 0.1780 0.7314 0.8790 0.058 Uiso 1 1 calc R U . . .
C22 C 0.1670(3) 0.73845(17) 0.80157(14) 0.0380(8) Uani 1 1 d . . . . .
C23 C 0.2171(3) 0.71592(18) 0.75631(13) 0.0409(8) Uani 1 1 d . . . . .
H23 H 0.1867 0.7308 0.7248 0.049 Uiso 1 1 calc R U . . .
C24 C 0.3118(3) 0.67154(18) 0.75706(13) 0.0401(8) Uani 1 1 d . . . . .
H24 H 0.3452 0.6569 0.7261 0.048 Uiso 1 1 calc R U . . .
C25 C 1.3655(3) 0.64142(17) 1.03282(14) 0.0348(8) Uani 1 1 d . . . . .
C26 C 1.6143(3) 0.69486(17) 1.01155(13) 0.0339(7) Uani 1 1 d . . . . .
C27 C 1.4792(3) 0.60174(16) 1.03976(13) 0.0337(7) Uani 1 1 d . . . . .
C28 C 1.4662(3) 0.53756(18) 1.05664(16) 0.0495(10) Uani 1 1 d . . . . .
H28 H 1.3887 0.5197 1.0600 0.059 Uiso 1 1 calc R U . . .
C29 C 1.5662(4) 0.4996(2) 1.06856(18) 0.0607(12) Uani 1 1 d . . . . .
H29 H 1.5560 0.4567 1.0804 0.073 Uiso 1 1 calc R U . . .
C30 C 1.6810(4) 0.5253(2) 1.06300(17) 0.0567(11) Uani 1 1 d . . . . .
H30 H 1.7486 0.5001 1.0718 0.068 Uiso 1 1 calc R U . . .
C31 C 1.6961(3) 0.58854(19) 1.04438(16) 0.0479(9) Uani 1 1 d . . . . .
H31 H 1.7740 0.6052 1.0396 0.058 Uiso 1 1 calc R U . . .
C32 C 1.5957(3) 0.62749(16) 1.03265(13) 0.0340(7) Uani 1 1 d . . . . .
N1 N 1.0289(2) 0.64385(14) 0.97276(11) 0.0376(7) Uani 1 1 d . . . . .
N2 N 0.9382(3) 0.55711(15) 0.93551(15) 0.0571(9) Uani 1 1 d . . . . .
N3 N 0.8776(2) 0.61470(13) 0.92451(11) 0.0338(6) Uani 1 1 d . . . . .
N4 N 1.0871(2) 0.66523(13) 1.08980(11) 0.0343(6) Uani 1 1 d . . . . .
N5 N 0.9331(2) 0.62130(16) 1.13491(13) 0.0455(8) Uani 1 1 d . . . . .
N6 N 1.0431(2) 0.59694(13) 1.15132(11) 0.0343(6) Uani 1 1 d . . . . .
N7 N -0.0874(4) 0.8484(2) 0.81481(16) 0.0750(12) Uani 1 1 d . . . . .
N8 N 0.0661(3) 0.78313(16) 0.79866(12) 0.0443(7) Uani 1 1 d . . . . .
N9 N 0.0184(3) 0.79892(17) 0.75150(14) 0.0572(9) Uani 1 1 d . . . . .
N10 N 0.4531(2) 0.60146(15) 0.80317(11) 0.0418(7) Uani 1 1 d . . . . .
O1 O 1.34744(19) 0.69168(11) 1.05972(9) 0.0375(6) Uani 1 1 d . . . . .
O2 O 1.2837(2) 0.61998(13) 1.00293(11) 0.0508(7) Uani 1 1 d . . . . .
O3 O 1.7119(2) 0.72561(13) 1.02279(10) 0.0468(6) Uani 1 1 d . . . . .
O4 O 1.5377(2) 0.72059(12) 0.98250(9) 0.0386(6) 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 O2 2.035(3) . ?
Co1 O3 2.064(3) 3_467 ?
Co1 N4 2.089(3) . ?
Co1 N1 2.091(3) . ?
Co1 O4 2.226(2) 3_467 ?
Co1 O1 2.332(2) . ?
Co1 C26 2.475(3) 3_467 ?
C1 N2 1.318(5) . ?
C1 N1 1.342(5) . ?
C1 H1 0.9300 . ?
C2 N3 1.321(4) . ?
C2 N1 1.323(4) . ?
C2 H2 0.9300 . ?
C3 N5 1.313(5) . ?
C3 N4 1.353(4) . ?
C3 H3 0.9300 . ?
C4 N4 1.323(4) . ?
C4 N6 1.333(4) . ?
C4 H4 0.9300 . ?
C5 N7 1.314(6) . ?
C5 N8 1.315(5) . ?
C5 H5 0.9300 . ?
C6 N9 1.310(5) . ?
C6 N7 1.335(6) . ?
C6 H6 0.9300 . ?
C7 C12 1.371(4) . ?
C7 C8 1.384(4) . ?
C7 N3 1.437(4) . ?
C8 C9 1.390(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.390(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(5) . ?
C10 N10 1.414(4) . ?
C11 C12 1.378(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.383(5) . ?
C13 C18 1.393(5) . ?
C13 N10 1.430(4) . ?
C14 C15 1.376(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(5) 2_664 ?
C15 H15 0.9300 . ?
C16 C17 1.374(5) . ?
C16 C15 1.384(5) 2_665 ?
C16 N6 1.432(4) . ?
C17 C18 1.384(5) 2_665 ?
C17 H17 0.9300 . ?
C18 C17 1.384(5) 2_664 ?
C18 H18 0.9300 . ?
C19 C20 1.389(5) . ?
C19 C24 1.391(5) . ?
C19 N10 1.415(4) . ?
C20 C21 1.382(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(5) . ?
C22 N8 1.434(4) . ?
C23 C24 1.377(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O1 1.250(4) . ?
C25 O2 1.263(4) . ?
C25 C27 1.498(4) . ?
C26 O4 1.243(4) . ?
C26 O3 1.275(4) . ?
C26 C32 1.486(5) . ?
C26 Co1 2.475(3) 3_567 ?
C27 C28 1.381(5) . ?
C27 C32 1.396(5) . ?
C28 C29 1.378(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.372(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.381(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.391(5) . ?
C31 H31 0.9300 . ?
N2 N3 1.375(4) . ?
N5 N6 1.374(4) . ?
N8 N9 1.366(4) . ?
O3 Co1 2.064(3) 3_567 ?
O4 Co1 2.226(2) 3_567 ?

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 107.17(11) . 3_467 ?
O2 Co1 N4 103.99(12) . . ?
O3 Co1 N4 140.35(11) 3_467 . ?
O2 Co1 N1 91.18(11) . . ?
O3 Co1 N1 106.45(11) 3_467 . ?
N4 Co1 N1 96.72(11) . . ?
O2 Co1 O4 166.99(11) . 3_467 ?
O3 Co1 O4 61.03(9) 3_467 3_467 ?
N4 Co1 O4 89.01(10) . 3_467 ?
N1 Co1 O4 87.47(10) . 3_467 ?
O2 Co1 O1 59.52(9) . . ?
O3 Co1 O1 89.36(9) 3_467 . ?
N4 Co1 O1 85.78(10) . . ?
N1 Co1 O1 150.09(10) . . ?
O4 Co1 O1 122.42(9) 3_467 . ?
O2 Co1 C26 137.76(12) . 3_467 ?
O3 Co1 C26 30.97(10) 3_467 3_467 ?
N4 Co1 C26 115.96(11) . 3_467 ?
N1 Co1 C26 96.99(11) . 3_467 ?
O4 Co1 C26 30.08(10) 3_467 3_467 ?
O1 Co1 C26 108.72(10) . 3_467 ?
N2 C1 N1 114.8(3) . . ?
N2 C1 H1 122.6 . . ?
N1 C1 H1 122.6 . . ?
N3 C2 N1 109.7(3) . . ?
N3 C2 H2 125.1 . . ?
N1 C2 H2 125.1 . . ?
N5 C3 N4 114.4(3) . . ?
N5 C3 H3 122.8 . . ?
N4 C3 H3 122.8 . . ?
N4 C4 N6 109.2(3) . . ?
N4 C4 H4 125.4 . . ?
N6 C4 H4 125.4 . . ?
N7 C5 N8 112.4(4) . . ?
N7 C5 H5 123.8 . . ?
N8 C5 H5 123.8 . . ?
N9 C6 N7 116.1(4) . . ?
N9 C6 H6 121.9 . . ?
N7 C6 H6 121.9 . . ?
C12 C7 C8 120.4(3) . . ?
C12 C7 N3 118.7(3) . . ?
C8 C7 N3 120.9(3) . . ?
C7 C8 C9 119.2(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 118.2(3) . . ?
C11 C10 N10 119.6(3) . . ?
C9 C10 N10 122.2(3) . . ?
C12 C11 C10 121.0(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C7 C12 C11 120.1(3) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C18 118.9(3) . . ?
C14 C13 N10 120.7(3) . . ?
C18 C13 N10 120.4(3) . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 118.9(3) . 2_664 ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 2_664 . ?
C17 C16 C15 121.1(3) . 2_665 ?
C17 C16 N6 118.5(3) . . ?
C15 C16 N6 120.5(3) 2_665 . ?
C16 C17 C18 119.6(3) . 2_665 ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 2_665 . ?
C17 C18 C13 120.2(3) 2_664 . ?
C17 C18 H18 119.9 2_664 . ?
C13 C18 H18 119.9 . . ?
C20 C19 C24 118.3(3) . . ?
C20 C19 N10 122.5(3) . . ?
C24 C19 N10 119.2(3) . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 N8 118.4(3) . . ?
C21 C22 N8 121.8(3) . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
O1 C25 O2 120.6(3) . . ?
O1 C25 C27 120.3(3) . . ?
O2 C25 C27 118.8(3) . . ?
O4 C26 O3 120.1(3) . . ?
O4 C26 C32 121.0(3) . . ?
O3 C26 C32 118.8(3) . . ?
O4 C26 Co1 63.79(18) . 3_567 ?
O3 C26 Co1 56.42(17) . 3_567 ?
C32 C26 Co1 175.1(3) . 3_567 ?
C28 C27 C32 119.3(3) . . ?
C28 C27 C25 117.3(3) . . ?
C32 C27 C25 123.3(3) . . ?
C29 C28 C27 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.0(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C27 119.1(3) . . ?
C31 C32 C26 119.6(3) . . ?
C27 C32 C26 121.3(3) . . ?
C2 N1 C1 103.7(3) . . ?
C2 N1 Co1 132.9(2) . . ?
C1 N1 Co1 123.4(2) . . ?
C1 N2 N3 101.7(3) . . ?
C2 N3 N2 110.1(3) . . ?
C2 N3 C7 129.9(3) . . ?
N2 N3 C7 120.0(3) . . ?
C4 N4 C3 104.1(3) . . ?
C4 N4 Co1 128.0(2) . . ?
C3 N4 Co1 121.8(2) . . ?
C3 N5 N6 102.2(3) . . ?
C4 N6 N5 110.1(3) . . ?
C4 N6 C16 129.7(3) . . ?
N5 N6 C16 120.0(2) . . ?
C5 N7 C6 101.2(4) . . ?
C5 N8 N9 108.2(3) . . ?
C5 N8 C22 132.2(4) . . ?
N9 N8 C22 119.5(3) . . ?
C6 N9 N8 102.0(3) . . ?
C10 N10 C19 123.7(3) . . ?
C10 N10 C13 117.2(3) . . ?
C19 N10 C13 118.2(3) . . ?
C25 O1 Co1 83.32(19) . . ?
C25 O2 Co1 96.6(2) . . ?
C26 O3 Co1 92.6(2) . 3_567 ?
C26 O4 Co1 86.1(2) . 3_567 ?

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
C12 C7 C8 C9 1.7(5) . . . . ?
N3 C7 C8 C9 -178.2(3) . . . . ?
C7 C8 C9 C10 -0.7(5) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C8 C9 C10 N10 -179.8(3) . . . . ?
C9 C10 C11 C12 1.1(5) . . . . ?
N10 C10 C11 C12 -179.7(3) . . . . ?
C8 C7 C12 C11 -1.2(5) . . . . ?
N3 C7 C12 C11 178.6(3) . . . . ?
C10 C11 C12 C7 -0.2(6) . . . . ?
C18 C13 C14 C15 1.7(5) . . . . ?
N10 C13 C14 C15 -178.0(3) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . 2_664 ?
C15 C16 C17 C18 0.5(5) 2_665 . . 2_665 ?
N6 C16 C17 C18 -179.3(3) . . . 2_665 ?
C14 C13 C18 C17 -2.1(6) . . . 2_664 ?
N10 C13 C18 C17 177.6(3) . . . 2_664 ?
C24 C19 C20 C21 1.4(6) . . . . ?
N10 C19 C20 C21 -177.8(4) . . . . ?
C19 C20 C21 C22 -1.0(6) . . . . ?
C20 C21 C22 C23 0.3(6) . . . . ?
C20 C21 C22 N8 178.5(4) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
N8 C22 C23 C24 -178.2(3) . . . . ?
C22 C23 C24 C19 0.4(6) . . . . ?
C20 C19 C24 C23 -1.0(5) . . . . ?
N10 C19 C24 C23 178.2(3) . . . . ?
O1 C25 C27 C28 116.8(4) . . . . ?
O2 C25 C27 C28 -56.8(5) . . . . ?
O1 C25 C27 C32 -59.8(5) . . . . ?
O2 C25 C27 C32 126.6(4) . . . . ?
C32 C27 C28 C29 2.7(6) . . . . ?
C25 C27 C28 C29 -174.0(4) . . . . ?
C27 C28 C29 C30 -0.9(7) . . . . ?
C28 C29 C30 C31 -1.4(7) . . . . ?
C29 C30 C31 C32 2.0(7) . . . . ?
C30 C31 C32 C27 -0.2(6) . . . . ?
C30 C31 C32 C26 -178.6(4) . . . . ?
C28 C27 C32 C31 -2.1(5) . . . . ?
C25 C27 C32 C31 174.4(3) . . . . ?
C28 C27 C32 C26 176.3(3) . . . . ?
C25 C27 C32 C26 -7.2(5) . . . . ?
O4 C26 C32 C31 151.2(3) . . . . ?
O3 C26 C32 C31 -27.2(5) . . . . ?
O4 C26 C32 C27 -27.1(5) . . . . ?
O3 C26 C32 C27 154.4(3) . . . . ?
N3 C2 N1 C1 -1.2(4) . . . . ?
N3 C2 N1 Co1 -179.7(2) . . . . ?
N2 C1 N1 C2 0.3(5) . . . . ?
N2 C1 N1 Co1 179.0(3) . . . . ?
N1 C1 N2 N3 0.6(5) . . . . ?
N1 C2 N3 N2 1.6(4) . . . . ?
N1 C2 N3 C7 180.0(3) . . . . ?
C1 N2 N3 C2 -1.3(4) . . . . ?
C1 N2 N3 C7 -179.9(3) . . . . ?
C12 C7 N3 C2 174.9(4) . . . . ?
C8 C7 N3 C2 -5.3(5) . . . . ?
C12 C7 N3 N2 -6.9(5) . . . . ?
C8 C7 N3 N2 173.0(3) . . . . ?
N6 C4 N4 C3 1.1(4) . . . . ?
N6 C4 N4 Co1 -151.2(2) . . . . ?
N5 C3 N4 C4 -0.7(4) . . . . ?
N5 C3 N4 Co1 153.8(3) . . . . ?
N4 C3 N5 N6 0.1(4) . . . . ?
N4 C4 N6 N5 -1.1(4) . . . . ?
N4 C4 N6 C16 174.3(3) . . . . ?
C3 N5 N6 C4 0.6(4) . . . . ?
C3 N5 N6 C16 -175.3(3) . . . . ?
C17 C16 N6 C4 -136.7(4) . . . . ?
C15 C16 N6 C4 43.5(5) 2_665 . . . ?
C17 C16 N6 N5 38.3(5) . . . . ?
C15 C16 N6 N5 -141.6(3) 2_665 . . . ?
N8 C5 N7 C6 2.3(7) . . . . ?
N9 C6 N7 C5 -1.8(6) . . . . ?
N7 C5 N8 N9 -2.1(7) . . . . ?
N7 C5 N8 C22 -178.1(4) . . . . ?
C23 C22 N8 C5 179.4(5) . . . . ?
C21 C22 N8 C5 1.2(7) . . . . ?
C23 C22 N8 N9 3.8(5) . . . . ?
C21 C22 N8 N9 -174.3(4) . . . . ?
N7 C6 N9 N8 0.6(5) . . . . ?
C5 N8 N9 C6 0.9(5) . . . . ?
C22 N8 N9 C6 177.5(3) . . . . ?
C11 C10 N10 C19 164.1(3) . . . . ?
C9 C10 N10 C19 -16.7(5) . . . . ?
C11 C10 N10 C13 -26.6(5) . . . . ?
C9 C10 N10 C13 152.6(3) . . . . ?
C20 C19 N10 C10 -48.5(5) . . . . ?
C24 C19 N10 C10 132.3(4) . . . . ?
C20 C19 N10 C13 142.3(4) . . . . ?
C24 C19 N10 C13 -36.9(5) . . . . ?
C14 C13 N10 C10 120.7(4) . . . . ?
C18 C13 N10 C10 -59.0(5) . . . . ?
C14 C13 N10 C19 -69.4(4) . . . . ?
C18 C13 N10 C19 110.9(4) . . . . ?
O2 C25 O1 Co1 -1.4(3) . . . . ?
C27 C25 O1 Co1 -174.9(3) . . . . ?
O1 C25 O2 Co1 1.6(4) . . . . ?
C27 C25 O2 Co1 175.2(3) . . . . ?
O4 C26 O3 Co1 3.1(3) . . . 3_567 ?
C32 C26 O3 Co1 -178.4(3) . . . 3_567 ?
O3 C26 O4 Co1 -2.9(3) . . . 3_567 ?
C32 C26 O4 Co1 178.7(3) . . . 3_567 ?

_refine_diff_density_max         0.518
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.100

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1414120'
_audit_update_record             
;
2015-08-15 deposited with the CCDC.
2015-08-24 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         'C31 H26 Co N11 O7'
_chemical_formula_sum            'C31 H26 Co N11 O7'
_chemical_formula_weight         723.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   28.6457(12)
_cell_length_b                   12.5440(5)
_cell_length_c                   21.6016(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.1950(10)
_cell_angle_gamma                90
_cell_volume                     7557.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7814
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.48

_exptl_crystal_description       clock
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             2976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.511
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8786
_exptl_absorpt_correction_T_max  0.9137
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20818
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.460
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6658
_reflns_number_gt                5571
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1242P)²+8.8676P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6658
_refine_ls_number_parameters     463
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1832
_refine_ls_wR_factor_gt          0.1761
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.066
_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
C1 C 0.17737(12) 0.4481(3) 0.32255(16) 0.0450(8) Uani 1 1 d . . . . .
H1 H 0.2045 0.4217 0.3505 0.054 Uiso 1 1 calc R U . . .
C2 C 0.12864(12) 0.5558(3) 0.26967(17) 0.0460(8) Uani 1 1 d . . . . .
H2 H 0.1135 0.6176 0.2516 0.055 Uiso 1 1 calc R U . . .
C3 C -0.15485(11) -0.1273(2) 0.14047(15) 0.0390(7) Uani 1 1 d . . . . .
H3 H -0.1674 -0.0834 0.1673 0.047 Uiso 1 1 calc R U . . .
C4 C -0.13924(14) -0.2574(3) 0.08852(19) 0.0552(9) Uani 1 1 d . . . . .
H4 H -0.1395 -0.3262 0.0723 0.066 Uiso 1 1 calc R U . . .
C5 C -0.19716(18) 0.6697(4) -0.1741(2) 0.0884(18) Uani 1 1 d . . . . .
H5 H -0.1998 0.6950 -0.2152 0.106 Uiso 1 1 calc R U . . .
C6 C -0.21212(11) 0.6433(3) -0.08618(14) 0.0395(7) Uani 1 1 d . . . . .
H6 H -0.2264 0.6429 -0.0516 0.047 Uiso 1 1 calc R U . . .
C7 C 0.06892(10) 0.4230(2) 0.21416(14) 0.0374(7) Uani 1 1 d . . . . .
C8 C 0.03212(12) 0.4935(3) 0.19156(18) 0.0503(8) Uani 1 1 d . . . . .
H8 H 0.0348 0.5640 0.2052 0.060 Uiso 1 1 calc R U . . .
C9 C -0.00849(12) 0.4601(3) 0.14887(19) 0.0507(9) Uani 1 1 d . . . . .
H9 H -0.0328 0.5086 0.1331 0.061 Uiso 1 1 calc R U . . .
C10 C -0.01354(11) 0.3538(3) 0.12889(16) 0.0416(7) Uani 1 1 d . . . . .
C11 C 0.02392(12) 0.2841(3) 0.15175(17) 0.0466(8) Uani 1 1 d . . . . .
H11 H 0.0213 0.2133 0.1386 0.056 Uiso 1 1 calc R U . . .
C12 C 0.06522(12) 0.3182(2) 0.19393(16) 0.0420(7) Uani 1 1 d . . . . .
H12 H 0.0903 0.2708 0.2085 0.050 Uiso 1 1 calc R U . . .
C13 C -0.10510(11) 0.0078(2) 0.10235(16) 0.0399(7) Uani 1 1 d . . . . .
C14 C -0.09297(14) 0.0708(3) 0.15569(17) 0.0545(9) Uani 1 1 d . . . . .
H14 H -0.0958 0.0447 0.1950 0.065 Uiso 1 1 calc R U . . .
C15 C -0.07650(15) 0.1734(3) 0.15044(18) 0.0552(9) Uani 1 1 d . . . . .
H15 H -0.0684 0.2166 0.1863 0.066 Uiso 1 1 calc R U . . .
C16 C -0.07216(11) 0.2116(3) 0.09247(16) 0.0424(7) Uani 1 1 d . . . . .
C17 C -0.08467(13) 0.1480(3) 0.03897(17) 0.0502(8) Uani 1 1 d . . . . .
H17 H -0.0816 0.1739 -0.0002 0.060 Uiso 1 1 calc R U . . .
C18 C -0.10166(13) 0.0461(3) 0.04368(16) 0.0487(8) Uani 1 1 d . . . . .
H18 H -0.1107 0.0036 0.0076 0.058 Uiso 1 1 calc R U . . .
C19 C -0.08502(11) 0.3872(3) 0.04284(16) 0.0445(8) Uani 1 1 d . . . . .
C20 C -0.13299(12) 0.3960(3) 0.04140(16) 0.0449(8) Uani 1 1 d . . . . .
H20 H -0.1460 0.3568 0.0699 0.054 Uiso 1 1 calc R U . . .
C21 C -0.16230(12) 0.4626(3) -0.00187(16) 0.0444(7) Uani 1 1 d . . . . .
H21 H -0.1948 0.4679 -0.0026 0.053 Uiso 1 1 calc R U . . .
C22 C -0.14298(11) 0.5204(3) -0.04352(15) 0.0409(7) Uani 1 1 d . . . . .
C23 C -0.09532(13) 0.5130(4) -0.0426(2) 0.0705(13) Uani 1 1 d . . . . .
H23 H -0.0825 0.5528 -0.0711 0.085 Uiso 1 1 calc R U . . .
C24 C -0.06626(13) 0.4470(4) 0.0002(2) 0.0742(14) Uani 1 1 d . . . . .
H24 H -0.0338 0.4423 0.0007 0.089 Uiso 1 1 calc R U . . .
C25 C 0.22478(12) 0.6987(2) 0.22225(14) 0.0395(7) Uani 1 1 d . . . . .
C26 C 0.23224(12) 0.7132(3) 0.15632(14) 0.0387(7) Uani 1 1 d . . . . .
C27 C 0.20353(13) 0.7808(3) 0.11428(15) 0.0474(8) Uani 1 1 d . . . . .
H27 H 0.1788 0.8167 0.1267 0.057 Uiso 1 1 calc R U . . .
C28 C 0.21074(13) 0.7965(3) 0.05360(15) 0.0457(8) Uani 1 1 d . . . . .
H28 H 0.1911 0.8438 0.0263 0.055 Uiso 1 1 calc R U . . .
C29 C 0.24668(11) 0.7430(3) 0.03296(13) 0.0380(7) Uani 1 1 d . . . . .
C30 C 0.27608(14) 0.6773(3) 0.07654(17) 0.0562(10) Uani 1 1 d . . . . .
H30 H 0.3015 0.6426 0.0649 0.067 Uiso 1 1 calc R U . . .
C31 C 0.26868(14) 0.6621(3) 0.13678(16) 0.0536(9) Uani 1 1 d . . . . .
H31 H 0.2888 0.6164 0.1647 0.064 Uiso 1 1 calc R U . . .
Co1 Co 0.21807(2) 0.68328(3) 0.33777(2) 0.03079(17) Uani 1 1 d . U . . .
N1 N 0.17036(9) 0.5528(2) 0.31125(12) 0.0388(6) Uani 1 1 d . . . . .
N2 N 0.11154(9) 0.45772(19) 0.25753(12) 0.0364(6) Uani 1 1 d . . . . .
N3 N 0.14329(10) 0.3860(2) 0.29150(14) 0.0499(7) Uani 1 1 d . . . . .
N4 N -0.16548(9) -0.2291(2) 0.12997(12) 0.0385(6) Uani 1 1 d . . . . .
N5 N -0.12368(9) -0.0967(2) 0.10716(13) 0.0395(6) Uani 1 1 d . . . . .
N6 N -0.11310(13) -0.1803(2) 0.07256(18) 0.0582(9) Uani 1 1 d . . . . .
N7 N -0.22788(10) 0.6983(2) -0.13866(13) 0.0433(6) Uani 1 1 d . . . . .
N8 N -0.16312(15) 0.6038(4) -0.14692(18) 0.0929(15) Uani 1 1 d . . . . .
N9 N -0.17299(10) 0.5882(2) -0.08911(12) 0.0437(6) Uani 1 1 d . . . . .
N10 N -0.05528(10) 0.3176(2) 0.08662(16) 0.0530(8) Uani 1 1 d . . . . .
N11 N 0.27356(11) 0.5802(2) 0.44624(13) 0.0493(7) Uani 1 1 d . . . . .
O1 O 0.24990(9) 0.63271(18) 0.25978(10) 0.0459(5) Uani 1 1 d . . . . .
O2 O 0.19471(9) 0.75593(19) 0.24154(10) 0.0469(5) Uani 1 1 d . . . . .
O3 O 0.23461(10) 0.6275(2) 0.43393(13) 0.068 Uani 1 1 d . U . . .
O4 O 0.2904(2) 0.5636(3) 0.4007(2) 0.1282(18) Uani 1 1 d . . . . .
O5 O 0.29002(12) 0.5507(3) 0.50014(14) 0.0795(9) Uani 1 1 d . . . . .
O1W O 0.32300(14) 0.4806(3) 0.26313(16) 0.0894(11) Uani 1 1 d . . . . .
H1WA H 0.3011 0.5268 0.2620 0.134 Uiso 1 1 d R U . . .
H1WB H 0.3136 0.4206 0.2740 0.134 Uiso 1 1 d R U . . .
O2W O 0.0176(9) 0.811(2) 0.4688(16) 0.274(15) Uani 0.3 1 d . U P . .
H2WA H 0.0152 0.7974 0.5064 0.411 Uiso 0.3 1 d R U P . .
H2WB H 0.0157 0.8782 0.4627 0.411 Uiso 0.3 1 d R U P . .
O3W O 0.3906(6) 0.5689(17) 0.3666(11) 0.178(9) Uani 0.3 1 d . U P . .
H3WA H 0.3875 0.5508 0.3280 0.267 Uiso 0.3 1 d R U P . .
H3WB H 0.4020 0.6316 0.3721 0.267 Uiso 0.3 1 d R U P . .
O4W O 0.0508(6) 0.7490(13) 0.2584(11) 0.261(11) Uani 0.4 1 d . U P . .
H4WA H 0.0704 0.7900 0.2828 0.392 Uiso 0.4 1 d R U P . .
H4WB H 0.0446 0.7740 0.2208 0.392 Uiso 0.4 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N3 1.308(4) . ?
C1 N1 1.343(4) . ?
C1 H1 0.9300 . ?
C2 N1 1.321(4) . ?
C2 N2 1.328(4) . ?
C2 H2 0.9300 . ?
C3 N4 1.320(4) . ?
C3 N5 1.325(4) . ?
C3 H3 0.9300 . ?
C4 N6 1.317(4) . ?
C4 N4 1.342(4) . ?
C4 H4 0.9300 . ?
C5 N8 1.310(5) . ?
C5 N7 1.340(5) . ?
C5 H5 0.9300 . ?
C6 N7 1.316(4) . ?
C6 N9 1.330(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(5) . ?
C7 C12 1.382(4) . ?
C7 N2 1.427(4) . ?
C8 C9 1.375(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.398(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(5) . ?
C10 N10 1.404(4) . ?
C11 C12 1.386(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.375(5) . ?
C13 C18 1.380(5) . ?
C13 N5 1.427(4) . ?
C14 C15 1.385(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(5) . ?
C16 N10 1.430(4) . ?
C17 C18 1.380(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.372(5) . ?
C19 C24 1.387(5) . ?
C19 N10 1.419(4) . ?
C20 C21 1.385(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.367(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.364(5) . ?
C22 N9 1.430(4) . ?
C23 C24 1.373(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O1 1.262(4) . ?
C25 O2 1.263(4) . ?
C25 C26 1.499(4) . ?
C26 C31 1.371(5) . ?
C26 C27 1.370(5) . ?
C27 C28 1.387(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.385(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.383(5) . ?
C29 C29 1.489(6) 7_565 ?
C30 C31 1.379(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
Co1 N4 2.108(2) 2_565 ?
Co1 N7 2.122(3) 8_566 ?
Co1 N1 2.125(2) . ?
Co1 O3 2.140(2) . ?
Co1 O1 2.185(2) . ?
Co1 O2 2.228(2) . ?
N2 N3 1.367(4) . ?
N4 Co1 2.108(2) 2_545 ?
N5 N6 1.361(4) . ?
N7 Co1 2.122(3) 8_465 ?
N8 N9 1.356(4) . ?
N11 O4 1.209(4) . ?
N11 O5 1.210(4) . ?
N11 O3 1.238(4) . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8502 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8499 . ?
O3W H3WB 0.8499 . ?
O4W H4WA 0.8501 . ?
O4W H4WB 0.8499 . ?

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
N3 C1 N1 115.2(3) . . ?
N3 C1 H1 122.4 . . ?
N1 C1 H1 122.4 . . ?
N1 C2 N2 110.1(3) . . ?
N1 C2 H2 125.0 . . ?
N2 C2 H2 125.0 . . ?
N4 C3 N5 110.1(3) . . ?
N4 C3 H3 124.9 . . ?
N5 C3 H3 124.9 . . ?
N6 C4 N4 114.7(3) . . ?
N6 C4 H4 122.6 . . ?
N4 C4 H4 122.6 . . ?
N8 C5 N7 115.6(4) . . ?
N8 C5 H5 122.2 . . ?
N7 C5 H5 122.2 . . ?
N7 C6 N9 111.0(3) . . ?
N7 C6 H6 124.5 . . ?
N9 C6 H6 124.5 . . ?
C8 C7 C12 120.1(3) . . ?
C8 C7 N2 120.5(3) . . ?
C12 C7 N2 119.4(3) . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 118.3(3) . . ?
C11 C10 N10 120.2(3) . . ?
C9 C10 N10 121.5(3) . . ?
C12 C11 C10 121.0(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C7 C12 C11 119.6(3) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C18 120.8(3) . . ?
C14 C13 N5 119.6(3) . . ?
C18 C13 N5 119.5(3) . . ?
C13 C14 C15 119.4(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 N10 120.5(3) . . ?
C17 C16 N10 119.4(3) . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 119.4(3) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C24 118.6(3) . . ?
C20 C19 N10 120.7(3) . . ?
C24 C19 N10 120.7(3) . . ?
C19 C20 C21 120.9(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 N9 119.5(3) . . ?
C21 C22 N9 119.9(3) . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
O1 C25 O2 119.5(3) . . ?
O1 C25 C26 120.4(3) . . ?
O2 C25 C26 120.0(3) . . ?
C31 C26 C27 118.0(3) . . ?
C31 C26 C25 121.3(3) . . ?
C27 C26 C25 120.7(3) . . ?
C26 C27 C28 121.2(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C29 121.1(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 C28 116.8(3) . . ?
C30 C29 C29 122.0(4) . 7_565 ?
C28 C29 C29 121.1(4) . 7_565 ?
C31 C30 C29 121.6(3) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C26 C31 C30 121.2(3) . . ?
C26 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
N4 Co1 N7 95.33(11) 2_565 8_566 ?
N4 Co1 N1 91.52(10) 2_565 . ?
N7 Co1 N1 173.12(10) 8_566 . ?
N4 Co1 O3 82.32(11) 2_565 . ?
N7 Co1 O3 90.48(11) 8_566 . ?
N1 Co1 O3 89.77(11) . . ?
N4 Co1 O1 149.54(10) 2_565 . ?
N7 Co1 O1 88.76(10) 8_566 . ?
N1 Co1 O1 85.67(9) . . ?
O3 Co1 O1 127.91(11) . . ?
N4 Co1 O2 90.57(9) 2_565 . ?
N7 Co1 O2 89.13(10) 8_566 . ?
N1 Co1 O2 91.47(10) . . ?
O3 Co1 O2 172.82(11) . . ?
O1 Co1 O2 59.25(8) . . ?
C2 N1 C1 103.1(3) . . ?
C2 N1 Co1 126.0(2) . . ?
C1 N1 Co1 130.1(2) . . ?
C2 N2 N3 109.5(3) . . ?
C2 N2 C7 129.4(3) . . ?
N3 N2 C7 121.1(2) . . ?
C1 N3 N2 102.1(3) . . ?
C3 N4 C4 103.2(3) . . ?
C3 N4 Co1 127.0(2) . 2_545 ?
C4 N4 Co1 129.3(2) . 2_545 ?
C3 N5 N6 109.7(2) . . ?
C3 N5 C13 127.9(3) . . ?
N6 N5 C13 122.3(2) . . ?
C4 N6 N5 102.2(3) . . ?
C6 N7 C5 102.2(3) . . ?
C6 N7 Co1 131.4(2) . 8_465 ?
C5 N7 Co1 126.1(2) . 8_465 ?
C5 N8 N9 102.3(3) . . ?
C6 N9 N8 108.9(3) . . ?
C6 N9 C22 131.0(3) . . ?
N8 N9 C22 120.1(3) . . ?
C10 N10 C19 121.8(2) . . ?
C10 N10 C16 119.9(3) . . ?
C19 N10 C16 117.8(3) . . ?
O4 N11 O5 126.2(4) . . ?
O4 N11 O3 114.5(4) . . ?
O5 N11 O3 119.2(3) . . ?
C25 O1 Co1 91.59(19) . . ?
C25 O2 Co1 89.60(19) . . ?
N11 O3 Co1 110.8(2) . . ?
H1WA O1W H1WB 109.4 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 109.5 . . ?
H4WA O4W H4WB 109.5 . . ?

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
C12 C7 C8 C9 0.1(5) . . . . ?
N2 C7 C8 C9 178.8(3) . . . . ?
C7 C8 C9 C10 1.5(6) . . . . ?
C8 C9 C10 C11 -1.9(6) . . . . ?
C8 C9 C10 N10 178.3(4) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
N10 C10 C11 C12 -179.4(3) . . . . ?
C8 C7 C12 C11 -1.2(5) . . . . ?
N2 C7 C12 C11 -179.9(3) . . . . ?
C10 C11 C12 C7 0.8(5) . . . . ?
C18 C13 C14 C15 -0.9(6) . . . . ?
N5 C13 C14 C15 -177.8(3) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C14 C15 C16 C17 0.6(6) . . . . ?
C14 C15 C16 N10 179.9(4) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
N10 C16 C17 C18 -179.1(3) . . . . ?
C14 C13 C18 C17 1.7(5) . . . . ?
N5 C13 C18 C17 178.6(3) . . . . ?
C16 C17 C18 C13 -1.3(6) . . . . ?
C24 C19 C20 C21 0.4(6) . . . . ?
N10 C19 C20 C21 -179.0(3) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C20 C21 C22 N9 179.1(3) . . . . ?
C21 C22 C23 C24 0.2(7) . . . . ?
N9 C22 C23 C24 -179.0(4) . . . . ?
C22 C23 C24 C19 0.1(8) . . . . ?
C20 C19 C24 C23 -0.4(7) . . . . ?
N10 C19 C24 C23 179.1(4) . . . . ?
O1 C25 C26 C31 -5.2(5) . . . . ?
O2 C25 C26 C31 171.6(3) . . . . ?
O1 C25 C26 C27 176.7(3) . . . . ?
O2 C25 C26 C27 -6.4(5) . . . . ?
C31 C26 C27 C28 0.5(5) . . . . ?
C25 C26 C27 C28 178.7(3) . . . . ?
C26 C27 C28 C29 1.2(6) . . . . ?
C27 C28 C29 C30 -2.8(5) . . . . ?
C27 C28 C29 C29 177.8(4) . . . 7_565 ?
C28 C29 C30 C31 2.8(6) . . . . ?
C29 C29 C30 C31 -177.8(4) 7_565 . . . ?
C27 C26 C31 C30 -0.5(6) . . . . ?
C25 C26 C31 C30 -178.7(4) . . . . ?
C29 C30 C31 C26 -1.2(7) . . . . ?
N2 C2 N1 C1 0.7(4) . . . . ?
N2 C2 N1 Co1 170.8(2) . . . . ?
N3 C1 N1 C2 -0.2(4) . . . . ?
N3 C1 N1 Co1 -169.8(2) . . . . ?
N1 C2 N2 N3 -0.9(4) . . . . ?
N1 C2 N2 C7 -177.3(3) . . . . ?
C8 C7 N2 C2 -19.2(5) . . . . ?
C12 C7 N2 C2 159.5(3) . . . . ?
C8 C7 N2 N3 164.8(3) . . . . ?
C12 C7 N2 N3 -16.5(4) . . . . ?
N1 C1 N3 N2 -0.3(4) . . . . ?
C2 N2 N3 C1 0.7(4) . . . . ?
C7 N2 N3 C1 177.4(3) . . . . ?
N5 C3 N4 C4 -0.3(4) . . . . ?
N5 C3 N4 Co1 -173.2(2) . . . 2_545 ?
N6 C4 N4 C3 0.0(5) . . . . ?
N6 C4 N4 Co1 172.6(3) . . . 2_545 ?
N4 C3 N5 N6 0.5(4) . . . . ?
N4 C3 N5 C13 176.3(3) . . . . ?
C14 C13 N5 C3 40.8(5) . . . . ?
C18 C13 N5 C3 -136.2(4) . . . . ?
C14 C13 N5 N6 -143.9(4) . . . . ?
C18 C13 N5 N6 39.2(5) . . . . ?
N4 C4 N6 N5 0.3(5) . . . . ?
C3 N5 N6 C4 -0.5(4) . . . . ?
C13 N5 N6 C4 -176.5(3) . . . . ?
N9 C6 N7 C5 2.4(5) . . . . ?
N9 C6 N7 Co1 -171.0(2) . . . 8_465 ?
N8 C5 N7 C6 -1.7(6) . . . . ?
N8 C5 N7 Co1 172.2(4) . . . 8_465 ?
N7 C5 N8 N9 0.3(7) . . . . ?
N7 C6 N9 N8 -2.3(5) . . . . ?
N7 C6 N9 C22 178.1(3) . . . . ?
C5 N8 N9 C6 1.2(6) . . . . ?
C5 N8 N9 C22 -179.2(4) . . . . ?
C23 C22 N9 C6 -149.0(4) . . . . ?
C21 C22 N9 C6 31.9(5) . . . . ?
C23 C22 N9 N8 31.5(6) . . . . ?
C21 C22 N9 N8 -147.6(4) . . . . ?
C11 C10 N10 C19 -153.8(4) . . . . ?
C9 C10 N10 C19 26.0(6) . . . . ?
C11 C10 N10 C16 34.3(5) . . . . ?
C9 C10 N10 C16 -145.9(4) . . . . ?
C20 C19 N10 C10 -125.0(4) . . . . ?
C24 C19 N10 C10 55.5(6) . . . . ?
C20 C19 N10 C16 47.0(5) . . . . ?
C24 C19 N10 C16 -132.4(4) . . . . ?
C15 C16 N10 C10 48.7(5) . . . . ?
C17 C16 N10 C10 -132.0(4) . . . . ?
C15 C16 N10 C19 -123.5(4) . . . . ?
C17 C16 N10 C19 55.8(5) . . . . ?
O2 C25 O1 Co1 -2.2(3) . . . . ?
C26 C25 O1 Co1 174.7(3) . . . . ?
O1 C25 O2 Co1 2.1(3) . . . . ?
C26 C25 O2 Co1 -174.7(3) . . . . ?
O4 N11 O3 Co1 -9.1(4) . . . . ?
O5 N11 O3 Co1 174.3(3) . . . . ?

_refine_diff_density_max         0.837
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.090
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.131 0.250 174 36 ' '
2 0.000 0.130 0.750 174 34 ' '
3 0.500 0.369 0.250 174 36 ' '
4 0.500 0.630 0.750 174 34 ' '
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1414121'
_audit_update_record             
;
2015-08-15 deposited with the CCDC.
2015-08-24 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         'C104 H84 Co2 N32 O14'
_chemical_formula_sum            'C104 H84 Co2 N32 O14'
_chemical_formula_weight         2123.89

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

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   11.8012(10)
_cell_length_b                   15.9766(13)
_cell_length_c                   16.0411(13)
_cell_angle_alpha                111.8810(10)
_cell_angle_beta                 107.7390(10)
_cell_angle_gamma                94.2350(10)
_cell_volume                     2612.3(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8969
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      28.09

_exptl_crystal_description       clock
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             1098
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.396
_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8971
_exptl_absorpt_correction_T_max  0.9321
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21683
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.466
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             15854
_reflns_number_gt                14170
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    0.984

_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1136P)²+1.3731P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15854
_refine_ls_number_parameters     1368
_refine_ls_number_restraints     2291
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1758
_refine_ls_wR_factor_gt          0.1681
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.013
_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 0.85110(6) 1.34437(5) 0.97979(5) 0.01959(19) Uani 1 1 d . . . . .
Co2 Co 0.37989(5) 0.13783(4) 0.17979(4) 0.01539(17) Uani 1 1 d . . . . .
C1 C 0.8389(6) 1.1395(4) 0.8509(5) 0.0253(11) Uani 1 1 d . U . . .
H1 H 0.8650 1.1255 0.9055 0.030 Uiso 1 1 calc R U . . .
C2 C 0.7844(6) 1.2061(5) 0.7594(5) 0.0287(13) Uani 1 1 d . U . . .
H2 H 0.7641 1.2531 0.7382 0.034 Uiso 1 1 calc R U . . .
C3 C 0.8759(6) 0.4772(4) 0.8820(5) 0.0233(11) Uani 1 1 d . U . . .
H3 H 0.8000 0.4931 0.8824 0.028 Uiso 1 1 calc R U . . .
C4 C 1.0306(6) 0.4193(5) 0.9009(5) 0.0275(12) Uani 1 1 d . U . . .
H4 H 1.0864 0.3837 0.9188 0.033 Uiso 1 1 calc R U . . .
C5 C 0.8607(6) 0.4714(5) 0.1867(5) 0.0259(11) Uani 1 1 d . U . . .
H5 H 0.8052 0.4250 0.1865 0.031 Uiso 1 1 calc R U . . .
C6 C 0.9710(8) 0.5444(6) 0.1478(6) 0.0448(17) Uani 1 1 d . U . . .
H6 H 1.0115 0.5592 0.1106 0.054 Uiso 1 1 calc R U . . .
C7 C 0.8251(6) 0.9848(4) 0.7252(5) 0.0227(10) Uani 1 1 d . U . . .
C8 C 0.9004(6) 0.9535(4) 0.7863(5) 0.0221(10) Uani 1 1 d . U . . .
H8 H 0.9441 0.9938 0.8519 0.027 Uiso 1 1 calc R U . . .
C9 C 0.9109(6) 0.8623(5) 0.7502(5) 0.0235(10) Uani 1 1 d . U . . .
H9 H 0.9640 0.8405 0.7914 0.028 Uiso 1 1 calc R U . . .
C10 C 0.8460(6) 0.8021(5) 0.6554(5) 0.0246(9) Uani 1 1 d . U . . .
C11 C 0.7706(6) 0.8357(5) 0.5951(5) 0.0246(10) Uani 1 1 d . U . . .
H11 H 0.7256 0.7952 0.5298 0.029 Uiso 1 1 calc R U . . .
C12 C 0.7605(6) 0.9265(5) 0.6286(5) 0.0242(11) Uani 1 1 d . U . . .
H12 H 0.7104 0.9492 0.5867 0.029 Uiso 1 1 calc R U . . .
C13 C 0.8809(6) 0.6603(4) 0.6771(5) 0.0241(9) Uani 1 1 d . U . . .
C14 C 0.8156(6) 0.6638(4) 0.7382(5) 0.0254(10) Uani 1 1 d . U . . .
H14 H 0.7553 0.7000 0.7410 0.030 Uiso 1 1 calc R U . . .
C15 C 0.8394(6) 0.6147(4) 0.7939(4) 0.0224(10) Uani 1 1 d . U . . .
H15 H 0.7966 0.6178 0.8361 0.027 Uiso 1 1 calc R U . . .
C16 C 0.9253(6) 0.5609(5) 0.7885(5) 0.0235(10) Uani 1 1 d . U . . .
C17 C 0.9908(6) 0.5561(5) 0.7298(5) 0.0265(10) Uani 1 1 d . U . . .
H17 H 1.0495 0.5186 0.7266 0.032 Uiso 1 1 calc R U . . .
C18 C 0.9691(6) 0.6076(5) 0.6749(5) 0.0272(10) Uani 1 1 d . U . . .
H18 H 1.0154 0.6065 0.6355 0.033 Uiso 1 1 calc R U . . .
C19 C 0.8705(6) 0.6696(4) 0.5275(5) 0.0242(9) Uani 1 1 d . U . . .
C20 C 0.9588(6) 0.7141(5) 0.5084(5) 0.0324(11) Uani 1 1 d . U . . .
H20 H 1.0088 0.7720 0.5555 0.039 Uiso 1 1 calc R U . . .
C21 C 0.9739(7) 0.6738(5) 0.4206(5) 0.0342(12) Uani 1 1 d . U . . .
H21 H 1.0365 0.7033 0.4089 0.041 Uiso 1 1 calc R U . . .
C22 C 0.9004(6) 0.5928(5) 0.3514(5) 0.0281(11) Uani 1 1 d . U . . .
C23 C 0.8095(6) 0.5470(5) 0.3679(5) 0.0309(11) Uani 1 1 d . U . . .
H23 H 0.7585 0.4899 0.3196 0.037 Uiso 1 1 calc R U . . .
C24 C 0.7951(6) 0.5867(5) 0.4569(5) 0.0309(10) Uani 1 1 d . U . . .
H24 H 0.7334 0.5567 0.4690 0.037 Uiso 1 1 calc R U . . .
C25 C 0.5849(6) 1.3527(5) 0.9063(5) 0.0274(11) Uani 1 1 d . U . . .
C26 C 0.0787(6) 1.2992(5) 0.2608(5) 0.0272(11) Uani 1 1 d . U . . .
C27 C 0.4890(6) 1.3807(5) 0.8410(5) 0.0275(11) Uani 1 1 d . U . . .
C28 C 0.3739(5) 1.3817(5) 0.8496(5) 0.0286(10) Uani 1 1 d . U . . .
H28 H 0.3574 1.3652 0.8965 0.034 Uiso 1 1 calc R U . . .
C29 C 0.2831(6) 1.4069(5) 0.7888(5) 0.0291(11) Uani 1 1 d . U . . .
H29 H 0.2059 1.4091 0.7952 0.035 Uiso 1 1 calc R U . . .
C30 C 0.3084(6) 1.4284(5) 0.7192(5) 0.0288(11) Uani 1 1 d . U . . .
C31 C 0.4196(6) 1.4252(5) 0.7095(5) 0.0314(11) Uani 1 1 d . U . . .
H31 H 0.4351 1.4392 0.6608 0.038 Uiso 1 1 calc R U . . .
C32 C 0.5098(6) 1.4017(5) 0.7703(5) 0.0279(11) Uani 1 1 d . U . . .
H32 H 0.5867 1.4001 0.7631 0.033 Uiso 1 1 calc R U . . .
C33 C 0.1087(6) 1.3377(5) 0.3677(5) 0.0264(11) Uani 1 1 d . U . . .
C34 C 0.1079(6) 1.4293(5) 0.4171(5) 0.0283(11) Uani 1 1 d . U . . .
H34 H 0.0807 1.4653 0.3823 0.034 Uiso 1 1 calc R U . . .
C35 C 0.1465(6) 1.4698(5) 0.5176(5) 0.0300(11) Uani 1 1 d . U . . .
H35 H 0.1476 1.5331 0.5515 0.036 Uiso 1 1 calc R U . . .
C36 C 0.1833(6) 1.4151(5) 0.5667(5) 0.0299(11) Uani 1 1 d . U . . .
C37 C 0.1789(6) 1.3220(6) 0.5182(5) 0.0325(11) Uani 1 1 d . U . . .
H37 H 0.2011 1.2848 0.5525 0.039 Uiso 1 1 calc R U . . .
C38 C 0.1410(6) 1.2838(5) 0.4172(5) 0.0325(12) Uani 1 1 d . U . . .
H38 H 0.1376 1.2201 0.3829 0.039 Uiso 1 1 calc R U . . .
C39 C 0.4099(5) 0.2830(4) 0.0981(5) 0.0264(10) Uani 1 1 d . U . . .
H39 H 0.3265 0.2672 0.0581 0.032 Uiso 1 1 calc R U . . .
C40 C 0.5814(5) 0.2813(4) 0.1848(5) 0.0263(10) Uani 1 1 d . U . . .
H40 H 0.6448 0.2607 0.2199 0.032 Uiso 1 1 calc R U . . .
C42 C -0.1970(9) 0.8008(8) 0.1887(6) 0.085(2) Uani 1 1 d G U . . .
H42 H -0.2365 0.8313 0.2313 0.102 Uiso 1 1 calc R U . . .
N16 N -0.2504(6) 0.7520(8) 0.0871(6) 0.100(2) Uani 1 1 d G U . . .
C41 C -0.1558(8) 0.7274(7) 0.0513(7) 0.0745(17) Uani 1 1 d G U . . .
H41 H -0.1640 0.6897 -0.0130 0.089 Uiso 1 1 calc R U . . .
C43 C 0.6371(7) 0.9424(5) -0.0708(6) 0.0389(13) Uani 1 1 d . U . . .
H43 H 0.6456 0.9880 -0.0095 0.047 Uiso 1 1 calc R U . . .
C44 C 0.6427(6) 0.8732(5) -0.2070(6) 0.0392(14) Uani 1 1 d . U . . .
H44 H 0.6567 0.8625 -0.2650 0.047 Uiso 1 1 calc R U . . .
C45 C 0.4561(6) 0.4427(4) 0.1111(5) 0.0282(10) Uani 1 1 d . U . . .
C46 C 0.5444(6) 0.5047(5) 0.1104(5) 0.0343(11) Uani 1 1 d . U . . .
H46 H 0.6249 0.4948 0.1203 0.041 Uiso 1 1 calc R U . . .
C47 C 0.5140(6) 0.5801(5) 0.0951(5) 0.0357(11) Uani 1 1 d . U . . .
H47 H 0.5744 0.6236 0.0961 0.043 Uiso 1 1 calc R U . . .
C48 C 0.3964(6) 0.5938(5) 0.0783(5) 0.0331(10) Uani 1 1 d . U . . .
C49 C 0.3076(6) 0.5299(5) 0.0745(5) 0.0324(10) Uani 1 1 d . U . . .
H49 H 0.2254 0.5367 0.0583 0.039 Uiso 1 1 calc R U . . .
C50 C 0.3396(6) 0.4553(4) 0.0948(5) 0.0304(10) Uani 1 1 d . U . . .
H50 H 0.2804 0.4134 0.0971 0.036 Uiso 1 1 calc R U . . .
C51 C 0.2625(6) 0.7032(5) 0.0803(5) 0.0358(10) Uani 1 1 d . U . . .
C52 C 0.1722(7) 0.7218(5) 0.0114(6) 0.0403(11) Uani 1 1 d . U . . .
H52 H 0.1814 0.7163 -0.0471 0.048 Uiso 1 1 calc R U . . .
C53 C 0.0709(8) 0.7481(6) 0.0309(7) 0.0523(14) Uani 1 1 d . U . . .
H53 H 0.0113 0.7633 -0.0132 0.063 Uiso 1 1 calc R U . . .
C54 C 0.0557(8) 0.7524(6) 0.1162(7) 0.0520(13) Uani 1 1 d . U . . .
C55 C 0.1419(7) 0.7372(6) 0.1811(6) 0.0470(11) Uani 1 1 d . U . . .
H55 H 0.1318 0.7424 0.2392 0.056 Uiso 1 1 calc R U . . .
C56 C 0.2439(7) 0.7142(5) 0.1655(6) 0.0397(11) Uani 1 1 d . U . . .
H56 H 0.3050 0.7051 0.2140 0.048 Uiso 1 1 calc R U . . .
C57 C 0.4248(6) 0.7165(5) 0.0215(5) 0.0329(10) Uani 1 1 d . U . . .
C58 C 0.4379(7) 0.6670(5) -0.0649(5) 0.0369(11) Uani 1 1 d . U . . .
H58 H 0.4082 0.6021 -0.0962 0.044 Uiso 1 1 calc R U . . .
C59 C 0.4935(6) 0.7106(5) -0.1066(5) 0.0369(12) Uani 1 1 d . U . . .
H59 H 0.5054 0.6761 -0.1648 0.044 Uiso 1 1 calc R U . . .
C60 C 0.5315(6) 0.8054(4) -0.0617(5) 0.0304(10) Uani 1 1 d . U . . .
C61 C 0.5171(6) 0.8562(5) 0.0238(5) 0.0331(11) Uani 1 1 d . U . . .
H61 H 0.5441 0.9214 0.0542 0.040 Uiso 1 1 calc R U . . .
C62 C 0.4628(6) 0.8109(5) 0.0646(5) 0.0338(11) Uani 1 1 d . U . . .
H62 H 0.4514 0.8453 0.1230 0.041 Uiso 1 1 calc R U . . .
C63 C 0.4690(7) 0.2846(5) 0.4015(5) 0.0380(15) Uani 1 1 d . U . . .
H63 H 0.5026 0.2415 0.4241 0.046 Uiso 1 1 calc R U . . .
C64 C 0.3745(6) 0.3399(5) 0.3093(5) 0.0263(11) Uani 1 1 d . U . . .
H64 H 0.3259 0.3474 0.2543 0.032 Uiso 1 1 calc R U . . .
C65 C 0.3615(6) 1.0082(4) 0.9719(5) 0.0228(11) Uani 1 1 d . U . . .
H65 H 0.4227 1.0497 0.9710 0.027 Uiso 1 1 calc R U . . .
C66 C 0.2377(6) 0.9453(5) 1.0115(5) 0.0295(13) Uani 1 1 d . U . . .
H66 H 0.1930 0.9358 1.0486 0.035 Uiso 1 1 calc R U . . .
C67 C 0.1875(6) 1.0446(5) 0.2405(5) 0.0255(12) Uani 1 1 d . U . . .
H67 H 0.1251 1.0700 0.2115 0.031 Uiso 1 1 calc R U . . .
C68 C 0.3584(6) 1.0123(5) 0.2877(5) 0.0241(11) Uani 1 1 d . U . . .
H68 H 0.4413 1.0079 0.3008 0.029 Uiso 1 1 calc R U . . .
C69 C 0.4039(6) 0.4987(4) 0.4332(5) 0.0259(10) Uani 1 1 d . U . . .
C70 C 0.3258(7) 0.5288(5) 0.3703(5) 0.0309(12) Uani 1 1 d . U . . .
H70 H 0.2853 0.4885 0.3043 0.037 Uiso 1 1 calc R U . . .
C71 C 0.3081(7) 0.6195(5) 0.4061(5) 0.0296(11) Uani 1 1 d . U . . .
H71 H 0.2538 0.6404 0.3646 0.036 Uiso 1 1 calc R U . . .
C72 C 0.3699(6) 0.6786(5) 0.5020(5) 0.0268(10) Uani 1 1 d . U . . .
C73 C 0.4482(7) 0.6483(5) 0.5646(5) 0.0290(11) Uani 1 1 d . U . . .
H73 H 0.4890 0.6884 0.6306 0.035 Uiso 1 1 calc R U . . .
C74 C 0.4650(7) 0.5571(5) 0.5276(5) 0.0280(11) Uani 1 1 d . U . . .
H74 H 0.5195 0.5360 0.5687 0.034 Uiso 1 1 calc R U . . .
C75 C 0.3324(6) 0.8073(4) 0.6283(5) 0.0280(10) Uani 1 1 d . U . . .
C76 C 0.3743(6) 0.9007(4) 0.6852(5) 0.0306(10) Uani 1 1 d . U . . .
H76 H 0.4136 0.9379 0.6634 0.037 Uiso 1 1 calc R U . . .
C77 C 0.3605(6) 0.9410(4) 0.7726(5) 0.0301(11) Uani 1 1 d . U . . .
H77 H 0.3883 1.0057 0.8102 0.036 Uiso 1 1 calc R U . . .
C78 C 0.3067(6) 0.8875(4) 0.8047(5) 0.0259(10) Uani 1 1 d . U . . .
C79 C 0.2632(6) 0.7933(4) 0.7500(5) 0.0281(11) Uani 1 1 d . U . . .
H79 H 0.2250 0.7566 0.7728 0.034 Uiso 1 1 calc R U . . .
C80 C 0.2764(7) 0.7539(5) 0.6615(5) 0.0301(11) Uani 1 1 d . U . . .
H80 H 0.2466 0.6896 0.6232 0.036 Uiso 1 1 calc R U . . .
C81 C 0.3027(6) 0.9231(4) 0.3735(5) 0.0233(10) Uani 1 1 d . U . . .
C82 C 0.2240(6) 0.9198(5) 0.4221(5) 0.0260(10) Uani 1 1 d . U . . .
H82 H 0.1604 0.9530 0.4192 0.031 Uiso 1 1 calc R U . . .
C83 C 0.2401(6) 0.8675(5) 0.4744(5) 0.0269(10) Uani 1 1 d . U . . .
H83 H 0.1852 0.8634 0.5061 0.032 Uiso 1 1 calc R U . . .
C84 C 0.3340(6) 0.8206(4) 0.4822(5) 0.0257(10) Uani 1 1 d . U . . .
C85 C 0.4122(6) 0.8256(5) 0.4341(5) 0.0278(10) Uani 1 1 d . U . . .
H85 H 0.4770 0.7936 0.4385 0.033 Uiso 1 1 calc R U . . .
C86 C 0.3973(6) 0.8762(5) 0.3803(5) 0.0304(11) Uani 1 1 d . U . . .
H86 H 0.4515 0.8792 0.3477 0.037 Uiso 1 1 calc R U . . .
C87 C 0.6312(5) 0.0946(4) 0.2281(5) 0.0242(10) Uani 1 1 d . U . . .
C88 C 1.1419(6) 0.1737(5) 0.8962(5) 0.0269(11) Uani 1 1 d . U . . .
C89 C 0.7335(6) 0.0820(5) 0.3025(5) 0.0250(10) Uani 1 1 d . U . . .
C90 C 0.8344(6) 0.0567(5) 0.2820(5) 0.0320(11) Uani 1 1 d . U . . .
H90 H 0.8389 0.0484 0.2213 0.038 Uiso 1 1 calc R U . . .
C91 C 0.9288(6) 0.0433(5) 0.3481(5) 0.0330(11) Uani 1 1 d . U . . .
H91 H 0.9992 0.0285 0.3339 0.040 Uiso 1 1 calc R U . . .
C92 C 0.9214(6) 0.0514(5) 0.4338(5) 0.0308(11) Uani 1 1 d . U . . .
C93 C 0.8196(6) 0.0751(5) 0.4575(5) 0.0310(11) Uani 1 1 d . U . . .
H93 H 0.8135 0.0801 0.5169 0.037 Uiso 1 1 calc R U . . .
C94 C 0.7285(6) 0.0907(5) 0.3900(5) 0.0289(11) Uani 1 1 d . U . . .
H94 H 0.6594 0.1082 0.4048 0.035 Uiso 1 1 calc R U . . .
C95 C 1.0438(6) 0.0666(5) 0.5914(5) 0.0295(11) Uani 1 1 d . U . . .
C96 C 1.0727(6) 0.0089(6) 0.6372(5) 0.0310(11) Uani 1 1 d . U . . .
H96 H 1.0699 -0.0544 0.6014 0.037 Uiso 1 1 calc R U . . .
C97 C 1.1057(6) 0.0443(5) 0.7351(5) 0.0287(11) Uani 1 1 d . U . . .
H97 H 1.1237 0.0043 0.7666 0.034 Uiso 1 1 calc R U . . .
C98 C 1.1134(6) 0.1351(5) 0.7890(5) 0.0272(11) Uani 1 1 d . U . . .
C99 C 1.0890(6) 0.1938(6) 0.7412(5) 0.0326(12) Uani 1 1 d . U . . .
H99 H 1.0975 0.2580 0.7772 0.039 Uiso 1 1 calc R U . . .
C100 C 1.0530(6) 0.1581(6) 0.6427(6) 0.0341(11) Uani 1 1 d . U . . .
H100 H 1.0346 0.1974 0.6103 0.041 Uiso 1 1 calc R U . . .
C101 C 0.4129(19) 0.1365(10) 0.6559(16) 0.167(9) Uani 1 1 d . U . . .
H10A H 0.4511 0.1958 0.7116 0.251 Uiso 1 1 calc R U . . .
H10B H 0.4341 0.0862 0.6744 0.251 Uiso 1 1 calc R U . . .
H10C H 0.3243 0.1300 0.6334 0.251 Uiso 1 1 calc R U . . .
C102 C 0.4605(17) 0.1325(10) 0.5712(10) 0.139(7) Uani 1 1 d D U . . .
C103 C 0.8292(14) 0.3377(11) 0.4894(11) 0.104(4) Uani 1 1 d . U . . .
H10G H 0.7893 0.3801 0.4654 0.156 Uiso 1 1 calc R U . . .
H10H H 0.7993 0.2747 0.4389 0.156 Uiso 1 1 calc R U . . .
H10I H 0.9175 0.3554 0.5074 0.156 Uiso 1 1 calc R U . . .
C104 C 0.8043(9) 0.3416(7) 0.5659(7) 0.0535(17) Uani 1 1 d . U . . .
N1 N 0.8212(5) 1.2202(4) 0.8545(4) 0.0263(12) Uani 1 1 d . U . . .
N2 N 0.8155(5) 1.0795(4) 0.7611(4) 0.0210(11) Uani 1 1 d . U . . .
N3 N 0.7799(6) 1.1211(4) 0.7002(4) 0.0300(12) Uani 1 1 d . U . . .
N4 N 0.9465(5) 0.5070(4) 0.8429(4) 0.0227(11) Uani 1 1 d . U . . .
N5 N 0.9274(5) 0.4226(4) 0.9200(4) 0.0213(11) Uani 1 1 d . U . . .
N6 N 1.0476(5) 0.4693(4) 0.8557(5) 0.0293(12) Uani 1 1 d . U . . .
N7 N 0.9132(5) 0.5514(4) 0.2599(4) 0.0297(13) Uani 1 1 d . U . . .
N8 N 0.9860(8) 0.6014(5) 0.2355(6) 0.062(2) Uani 1 1 d . U . . .
N9 N 0.8940(5) 0.4633(4) 0.1144(4) 0.0280(12) Uani 1 1 d . U . . .
N10 N 0.8547(5) 0.7086(4) 0.6172(4) 0.0272(12) Uani 1 1 d . . . . .
N11 N 0.4661(4) 0.2291(4) 0.1322(4) 0.0216(10) Uani 1 1 d . U . . .
N12 N 0.5963(5) 0.3628(4) 0.1824(4) 0.0295(11) Uani 1 1 d . U . . .
N13 N 0.4847(4) 0.3635(3) 0.1267(4) 0.0240(10) Uani 1 1 d . U . . .
N14 N -0.0545(8) 0.7683(7) 0.1265(7) 0.085(2) Uani 1 1 d G U . . .
N15 N -0.0818(9) 0.7951(8) 0.2119(7) 0.102(2) Uani 1 1 d G U . . .
N17 N 0.5870(5) 0.8508(4) -0.1051(4) 0.0305(11) Uani 1 1 d . U . . .
N18 N 0.5942(5) 0.8057(4) -0.1928(4) 0.0348(12) Uani 1 1 d . U . . .
N19 N 0.6720(6) 0.9585(5) -0.1355(5) 0.0457(15) Uani 1 1 d . U . . .
N20 N 0.3616(5) 0.6715(4) 0.0627(4) 0.0338(12) Uani 1 1 d . . . . .
N21 N 0.4081(5) 0.2620(4) 0.3085(4) 0.0215(11) Uani 1 1 d . U . . .
N22 N 0.4792(7) 0.3698(5) 0.4591(5) 0.0442(17) Uani 1 1 d . U . . .
N23 N 0.4188(5) 0.4058(4) 0.3985(4) 0.0260(12) Uani 1 1 d . U . . .
N24 N 0.3284(5) 1.0201(4) 1.0469(4) 0.0208(11) Uani 1 1 d . U . . .
N25 N 0.2153(5) 0.8861(4) 0.9214(4) 0.0302(12) Uani 1 1 d . U . . .
N26 N 0.2963(5) 0.9294(4) 0.8982(4) 0.0243(11) Uani 1 1 d . U . . .
N27 N 0.3017(5) 1.0580(4) 0.2389(4) 0.0209(11) Uani 1 1 d . U . . .
N28 N 0.1703(5) 0.9932(4) 0.2857(5) 0.0323(12) Uani 1 1 d . U . . .
N29 N 0.2818(4) 0.9741(4) 0.3151(4) 0.0194(10) Uani 1 1 d . U . . .
N30 N 0.3469(6) 0.7685(4) 0.5381(4) 0.0316(13) Uani 1 1 d . . . . .
N31 N 0.4932(11) 0.1346(10) 0.5031(10) 0.133(6) Uani 1 1 d D U . . .
N32 N 0.7892(15) 0.3405(9) 0.6367(11) 0.148(6) Uani 1 1 d . U . . .
O1 O 0.6909(4) 1.3749(4) 0.9127(4) 0.0311(11) Uani 1 1 d . . . . .
O2 O 0.5510(4) 1.3072(4) 0.9477(4) 0.0475(14) Uani 1 1 d . . . . .
O3 O 0.0591(4) 1.2126(3) 0.2153(3) 0.0282(10) Uani 1 1 d . . . . .
O4 O 0.0803(5) 1.3553(4) 0.2240(4) 0.0410(13) Uani 1 1 d . . . . .
O5 O 0.2197(4) 1.4575(4) 0.6652(4) 0.0357(12) Uani 1 1 d . . . . .
O6 O 0.5414(4) 0.1164(3) 0.2529(3) 0.0209(9) Uani 1 1 d . . . . .
O7 O 0.6409(4) 0.0837(3) 0.1497(3) 0.0260(9) Uani 1 1 d . . . . .
O8 O 1.1560(4) 0.2580(3) 0.9426(4) 0.0295(10) Uani 1 1 d . . . . .
O9 O 1.1485(5) 0.1148(3) 0.9316(3) 0.0332(11) Uani 1 1 d . . . . .
O10 O 1.0150(5) 0.0275(5) 0.4915(4) 0.0453(15) Uani 1 1 d . . . . .
O1W O 0.7613(5) 1.2782(4) 1.0399(4) 0.0366(12) Uani 1 1 d . . . . .
H1WA H 0.6880 1.2541 1.0018 0.055 Uiso 1 1 d R U . . .
H1WB H 0.7972 1.2364 1.0486 0.055 Uiso 1 1 d R U . . .
O2W O 1.0135(5) 1.3160(4) 1.0416(4) 0.0342(12) Uani 1 1 d . . . . .
H2WA H 1.0496 1.3581 1.0980 0.051 Uiso 1 1 d R U . . .
H2WB H 1.0576 1.3138 1.0080 0.051 Uiso 1 1 d R U . . .
O3W O 0.2131(4) 0.1687(3) 0.1192(3) 0.0246(10) Uani 1 1 d . . . . .
H3WA H 0.1485 0.1352 0.1287 0.037 Uiso 1 1 d R U . . .
H3WB H 0.1948 0.1499 0.0502 0.037 Uiso 1 1 d R U . . .
O4W O 0.8209(5) 0.1397(4) 0.0876(4) 0.0468(14) Uani 1 1 d . . . . .
H4WA H 0.7667 0.1231 0.1064 0.070 Uiso 1 1 d R U . . .
H4WB H 0.8835 0.1187 0.1057 0.070 Uiso 1 1 d 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 O2W 2.042(5) . ?
Co1 O1 2.064(5) . ?
Co1 O1W 2.094(5) . ?
Co1 N5 2.132(5) 1_565 ?
Co1 N1 2.143(6) . ?
Co1 N9 2.159(6) 1_566 ?
Co2 O6 2.039(4) . ?
Co2 O3W 2.097(4) . ?
Co2 N24 2.122(6) 1_544 ?
Co2 N27 2.153(5) 1_545 ?
Co2 N21 2.176(6) . ?
Co2 N11 2.198(5) . ?
C1 N1 1.305(8) . ?
C1 N2 1.326(8) . ?
C1 H1 0.9500 . ?
C2 N3 1.321(9) . ?
C2 N1 1.375(9) . ?
C2 H2 0.9500 . ?
C3 N5 1.324(8) . ?
C3 N4 1.340(8) . ?
C3 H3 0.9500 . ?
C4 N6 1.304(8) . ?
C4 N5 1.344(8) . ?
C4 H4 0.9500 . ?
C5 N9 1.301(9) . ?
C5 N7 1.310(9) . ?
C5 H5 0.9500 . ?
C6 N8 1.307(11) . ?
C6 N9 1.343(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(9) . ?
C7 C12 1.397(9) . ?
C7 N2 1.431(8) . ?
C8 C9 1.384(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(9) . ?
C10 N10 1.413(8) . ?
C11 C12 1.375(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.387(9) . ?
C13 C14 1.408(9) . ?
C13 N10 1.422(8) . ?
C14 C15 1.378(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(9) . ?
C16 N4 1.423(8) . ?
C17 C18 1.398(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.387(9) . ?
C19 C20 1.388(9) . ?
C19 N10 1.416(8) . ?
C20 C21 1.387(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.356(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(9) . ?
C22 N7 1.429(9) . ?
C23 C24 1.399(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 O1 1.238(8) . ?
C25 O2 1.268(8) . ?
C25 C27 1.509(9) . ?
C26 O4 1.245(8) . ?
C26 O3 1.265(8) . ?
C26 C33 1.502(9) . ?
C27 C32 1.380(9) . ?
C27 C28 1.407(9) . ?
C28 C29 1.408(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.371(9) . ?
C30 O5 1.371(8) . ?
C31 C32 1.387(9) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.375(9) . ?
C33 C34 1.384(10) . ?
C34 C35 1.399(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(10) . ?
C35 H35 0.9500 . ?
C36 O5 1.373(9) . ?
C36 C37 1.387(11) . ?
C37 C38 1.406(10) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 N11 1.302(8) . ?
C39 N13 1.338(8) . ?
C39 H39 0.9500 . ?
C40 N12 1.317(8) . ?
C40 N11 1.366(8) . ?
C40 H40 0.9500 . ?
C42 N15 1.316(14) . ?
C42 N16 1.4200 . ?
C42 H42 0.9500 . ?
N16 C41 1.4200 . ?
C41 N14 1.315(13) . ?
C41 H41 0.9500 . ?
C43 N19 1.324(9) . ?
C43 N17 1.367(9) . ?
C43 H43 0.9500 . ?
C44 N18 1.308(9) . ?
C44 N19 1.348(10) . ?
C44 H44 0.9500 . ?
C45 C50 1.364(9) . ?
C45 C46 1.389(9) . ?
C45 N13 1.423(7) . ?
C46 C47 1.368(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.381(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.378(9) . ?
C48 N20 1.421(8) . ?
C49 C50 1.397(8) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 N20 1.373(9) . ?
C51 C56 1.398(10) . ?
C51 C52 1.421(10) . ?
C52 C53 1.382(12) . ?
C52 H52 0.9500 . ?
C53 C54 1.410(13) . ?
C53 H53 0.9500 . ?
C54 N14 1.389(12) . ?
C54 C55 1.326(13) . ?
C55 C56 1.352(11) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.374(9) . ?
C57 C58 1.378(10) . ?
C57 N20 1.444(8) . ?
C58 C59 1.383(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.380(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.380(9) . ?
C60 N17 1.421(8) . ?
C61 C62 1.378(9) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 N22 1.301(10) . ?
C63 N21 1.334(9) . ?
C63 H63 0.9500 . ?
C64 N23 1.329(9) . ?
C64 N21 1.331(8) . ?
C64 H64 0.9500 . ?
C65 N24 1.328(8) . ?
C65 N26 1.329(9) . ?
C65 H65 0.9500 . ?
C66 N25 1.329(9) . ?
C66 N24 1.353(9) . ?
C66 H66 0.9500 . ?
C67 N28 1.323(8) . ?
C67 N27 1.359(8) . ?
C67 H67 0.9500 . ?
C68 N29 1.321(8) . ?
C68 N27 1.331(8) . ?
C68 H68 0.9500 . ?
C69 C74 1.366(10) . ?
C69 C70 1.401(9) . ?
C69 N23 1.422(8) . ?
C70 C71 1.404(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.386(10) . ?
C71 H71 0.9500 . ?
C72 C73 1.400(9) . ?
C72 N30 1.416(8) . ?
C73 C74 1.409(9) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C76 1.381(9) . ?
C75 C80 1.384(9) . ?
C75 N30 1.416(9) . ?
C76 C77 1.374(9) . ?
C76 H76 0.9500 . ?
C77 C78 1.359(9) . ?
C77 H77 0.9500 . ?
C78 C79 1.388(9) . ?
C78 N26 1.445(8) . ?
C79 C80 1.385(9) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C86 1.389(9) . ?
C81 C82 1.392(9) . ?
C81 N29 1.435(7) . ?
C82 C83 1.374(9) . ?
C82 H82 0.9500 . ?
C83 C84 1.383(9) . ?
C83 H83 0.9500 . ?
C84 C85 1.387(9) . ?
C84 N30 1.418(8) . ?
C85 C86 1.370(9) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 O7 1.246(7) . ?
C87 O6 1.270(7) . ?
C87 C89 1.504(8) . ?
C88 O8 1.240(8) . ?
C88 O9 1.263(8) . ?
C88 C98 1.509(9) . ?
C89 C94 1.378(9) . ?
C89 C90 1.379(8) . ?
C90 C91 1.376(9) . ?
C90 H90 0.9500 . ?
C91 C92 1.363(10) . ?
C91 H91 0.9500 . ?
C92 O10 1.388(8) . ?
C92 C93 1.403(9) . ?
C93 C94 1.387(9) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C100 1.361(11) . ?
C95 C96 1.381(10) . ?
C95 O10 1.401(9) . ?
C96 C97 1.368(10) . ?
C96 H96 0.9500 . ?
C97 C98 1.363(10) . ?
C97 H97 0.9500 . ?
C98 C99 1.411(9) . ?
C99 C100 1.375(11) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 C102 1.60(3) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 N31 1.275(12) . ?
C103 C104 1.327(17) . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 N32 1.209(17) . ?
N2 N3 1.360(7) . ?
N4 N6 1.371(7) . ?
N5 Co1 2.132(5) 1_545 ?
N7 N8 1.366(8) . ?
N9 Co1 2.159(6) 1_544 ?
N12 N13 1.351(7) . ?
N14 N15 1.4200 . ?
N17 N18 1.354(8) . ?
N22 N23 1.357(8) . ?
N24 Co2 2.122(6) 1_566 ?
N25 N26 1.356(8) . ?
N27 Co2 2.153(5) 1_565 ?
N28 N29 1.355(7) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8501 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.9800 . ?
O3W H3WB 0.9800 . ?
O4W H4WA 0.8499 . ?
O4W H4WB 0.8501 . ?

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
O2W Co1 O1 177.0(2) . . ?
O2W Co1 O1W 92.3(2) . . ?
O1 Co1 O1W 90.66(19) . . ?
O2W Co1 N5 93.6(2) . 1_565 ?
O1 Co1 N5 83.47(19) . 1_565 ?
O1W Co1 N5 173.0(2) . 1_565 ?
O2W Co1 N1 87.7(2) . . ?
O1 Co1 N1 91.4(2) . . ?
O1W Co1 N1 93.5(2) . . ?
N5 Co1 N1 90.4(2) 1_565 . ?
O2W Co1 N9 86.8(2) . 1_566 ?
O1 Co1 N9 94.2(2) . 1_566 ?
O1W Co1 N9 84.4(2) . 1_566 ?
N5 Co1 N9 92.3(2) 1_565 1_566 ?
N1 Co1 N9 174.1(2) . 1_566 ?
O6 Co2 O3W 173.8(2) . . ?
O6 Co2 N24 100.1(2) . 1_544 ?
O3W Co2 N24 85.6(2) . 1_544 ?
O6 Co2 N27 84.71(17) . 1_545 ?
O3W Co2 N27 92.88(18) . 1_545 ?
N24 Co2 N27 90.2(2) 1_544 1_545 ?
O6 Co2 N21 87.63(19) . . ?
O3W Co2 N21 86.62(19) . . ?
N24 Co2 N21 172.2(2) 1_544 . ?
N27 Co2 N21 89.4(2) 1_545 . ?
O6 Co2 N11 93.72(18) . . ?
O3W Co2 N11 88.21(18) . . ?
N24 Co2 N11 94.7(2) 1_544 . ?
N27 Co2 N11 175.0(2) 1_545 . ?
N21 Co2 N11 85.8(2) . . ?
N1 C1 N2 111.1(6) . . ?
N1 C1 H1 124.5 . . ?
N2 C1 H1 124.5 . . ?
N3 C2 N1 113.7(6) . . ?
N3 C2 H2 123.1 . . ?
N1 C2 H2 123.1 . . ?
N5 C3 N4 110.1(5) . . ?
N5 C3 H3 124.9 . . ?
N4 C3 H3 124.9 . . ?
N6 C4 N5 114.2(5) . . ?
N6 C4 H4 122.9 . . ?
N5 C4 H4 122.9 . . ?
N9 C5 N7 111.6(6) . . ?
N9 C5 H5 124.2 . . ?
N7 C5 H5 124.2 . . ?
N8 C6 N9 114.8(7) . . ?
N8 C6 H6 122.6 . . ?
N9 C6 H6 122.6 . . ?
C8 C7 C12 121.3(6) . . ?
C8 C7 N2 119.2(6) . . ?
C12 C7 N2 119.5(6) . . ?
C7 C8 C9 118.7(6) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C10 C9 C8 121.6(6) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 118.5(6) . . ?
C9 C10 N10 122.6(6) . . ?
C11 C10 N10 118.9(6) . . ?
C12 C11 C10 121.1(6) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C7 118.8(6) . . ?
C11 C12 H12 120.6 . . ?
C7 C12 H12 120.6 . . ?
C18 C13 C14 119.0(6) . . ?
C18 C13 N10 120.6(6) . . ?
C14 C13 N10 120.3(6) . . ?
C15 C14 C13 119.8(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.0(6) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 121.7(6) . . ?
C17 C16 N4 118.1(6) . . ?
C15 C16 N4 120.2(6) . . ?
C16 C17 C18 118.5(6) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C13 C18 C17 120.9(6) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C24 C19 C20 119.5(6) . . ?
C24 C19 N10 119.4(6) . . ?
C20 C19 N10 121.0(6) . . ?
C21 C20 C19 120.0(7) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.7(6) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.6(6) . . ?
C21 C22 N7 121.4(6) . . ?
C23 C22 N7 118.0(6) . . ?
C24 C23 C22 118.9(6) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C19 C24 C23 120.3(6) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
O1 C25 O2 125.6(6) . . ?
O1 C25 C27 116.1(5) . . ?
O2 C25 C27 118.3(5) . . ?
O4 C26 O3 124.6(7) . . ?
O4 C26 C33 117.5(6) . . ?
O3 C26 C33 117.8(6) . . ?
C32 C27 C28 119.0(6) . . ?
C32 C27 C25 121.5(6) . . ?
C28 C27 C25 119.4(5) . . ?
C27 C28 C29 120.2(6) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 118.9(6) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C31 C30 O5 122.3(6) . . ?
C31 C30 C29 120.8(6) . . ?
O5 C30 C29 116.8(6) . . ?
C30 C31 C32 120.4(6) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 120.7(6) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C38 C33 C34 119.8(7) . . ?
C38 C33 C26 120.8(7) . . ?
C34 C33 C26 119.4(6) . . ?
C33 C34 C35 120.9(6) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C36 C35 C34 118.4(7) . . ?
C36 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
O5 C36 C37 122.1(6) . . ?
O5 C36 C35 116.4(7) . . ?
C37 C36 C35 121.5(7) . . ?
C36 C37 C38 118.6(7) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
C33 C38 C37 120.7(7) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
N11 C39 N13 111.3(5) . . ?
N11 C39 H39 124.3 . . ?
N13 C39 H39 124.3 . . ?
N12 C40 N11 113.7(5) . . ?
N12 C40 H40 123.1 . . ?
N11 C40 H40 123.1 . . ?
N15 C42 N16 106.2(6) . . ?
N15 C42 H42 126.9 . . ?
N16 C42 H42 126.9 . . ?
C41 N16 C42 108.0 . . ?
N16 C41 N14 104.9(6) . . ?
N16 C41 H41 127.5 . . ?
N14 C41 H41 127.5 . . ?
N19 C43 N17 110.2(7) . . ?
N19 C43 H43 124.9 . . ?
N17 C43 H43 124.9 . . ?
N18 C44 N19 116.9(7) . . ?
N18 C44 H44 121.5 . . ?
N19 C44 H44 121.5 . . ?
C50 C45 C46 120.8(6) . . ?
C50 C45 N13 118.6(5) . . ?
C46 C45 N13 120.6(6) . . ?
C47 C46 C45 119.2(6) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C46 C47 C48 120.7(6) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C49 C48 C47 120.0(6) . . ?
C49 C48 N20 117.7(6) . . ?
C47 C48 N20 122.3(6) . . ?
C48 C49 C50 119.4(6) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C45 C50 C49 119.7(6) . . ?
C45 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
N20 C51 C56 120.8(6) . . ?
N20 C51 C52 121.7(7) . . ?
C56 C51 C52 117.4(7) . . ?
C53 C52 C51 118.9(8) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C52 C53 C54 120.1(8) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
N14 C54 C55 122.0(9) . . ?
N14 C54 C53 117.5(9) . . ?
C55 C54 C53 120.4(8) . . ?
C54 C55 C56 120.8(8) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C56 C51 122.2(7) . . ?
C55 C56 H56 118.9 . . ?
C51 C56 H56 118.9 . . ?
C62 C57 C58 119.5(6) . . ?
C62 C57 N20 119.4(6) . . ?
C58 C57 N20 120.9(6) . . ?
C57 C58 C59 120.9(7) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 H58 119.5 . . ?
C60 C59 C58 118.5(7) . . ?
C60 C59 H59 120.8 . . ?
C58 C59 H59 120.8 . . ?
C59 C60 C61 121.3(6) . . ?
C59 C60 N17 118.7(6) . . ?
C61 C60 N17 120.0(6) . . ?
C62 C61 C60 119.1(6) . . ?
C62 C61 H61 120.5 . . ?
C60 C61 H61 120.5 . . ?
C57 C62 C61 120.7(7) . . ?
C57 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
N22 C63 N21 115.4(7) . . ?
N22 C63 H63 122.3 . . ?
N21 C63 H63 122.3 . . ?
N23 C64 N21 110.1(6) . . ?
N23 C64 H64 124.9 . . ?
N21 C64 H64 124.9 . . ?
N24 C65 N26 109.8(6) . . ?
N24 C65 H65 125.1 . . ?
N26 C65 H65 125.1 . . ?
N25 C66 N24 115.5(6) . . ?
N25 C66 H66 122.2 . . ?
N24 C66 H66 122.2 . . ?
N28 C67 N27 114.6(5) . . ?
N28 C67 H67 122.7 . . ?
N27 C67 H67 122.7 . . ?
N29 C68 N27 109.7(5) . . ?
N29 C68 H68 125.2 . . ?
N27 C68 H68 125.2 . . ?
C74 C69 C70 120.8(6) . . ?
C74 C69 N23 119.7(6) . . ?
C70 C69 N23 119.5(6) . . ?
C69 C70 C71 119.1(7) . . ?
C69 C70 H70 120.5 . . ?
C71 C70 H70 120.5 . . ?
C72 C71 C70 120.0(6) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C73 120.7(6) . . ?
C71 C72 N30 119.3(6) . . ?
C73 C72 N30 119.8(6) . . ?
C72 C73 C74 118.6(6) . . ?
C72 C73 H73 120.7 . . ?
C74 C73 H73 120.7 . . ?
C69 C74 C73 120.8(6) . . ?
C69 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
C76 C75 C80 118.5(6) . . ?
C76 C75 N30 119.7(6) . . ?
C80 C75 N30 121.7(6) . . ?
C77 C76 C75 121.4(6) . . ?
C77 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C78 C77 C76 119.3(6) . . ?
C78 C77 H77 120.3 . . ?
C76 C77 H77 120.3 . . ?
C77 C78 C79 121.2(6) . . ?
C77 C78 N26 119.3(6) . . ?
C79 C78 N26 119.5(6) . . ?
C80 C79 C78 118.8(6) . . ?
C80 C79 H79 120.6 . . ?
C78 C79 H79 120.6 . . ?
C75 C80 C79 120.7(6) . . ?
C75 C80 H80 119.6 . . ?
C79 C80 H80 119.6 . . ?
C86 C81 C82 120.2(6) . . ?
C86 C81 N29 121.3(6) . . ?
C82 C81 N29 118.4(5) . . ?
C83 C82 C81 118.6(6) . . ?
C83 C82 H82 120.7 . . ?
C81 C82 H82 120.7 . . ?
C82 C83 C84 121.9(6) . . ?
C82 C83 H83 119.1 . . ?
C84 C83 H83 119.1 . . ?
C83 C84 C85 118.5(6) . . ?
C83 C84 N30 119.3(6) . . ?
C85 C84 N30 122.1(6) . . ?
C86 C85 C84 120.8(6) . . ?
C86 C85 H85 119.6 . . ?
C84 C85 H85 119.6 . . ?
C85 C86 C81 119.9(6) . . ?
C85 C86 H86 120.1 . . ?
C81 C86 H86 120.1 . . ?
O7 C87 O6 126.0(5) . . ?
O7 C87 C89 119.0(5) . . ?
O6 C87 C89 115.0(5) . . ?
O8 C88 O9 125.0(7) . . ?
O8 C88 C98 119.7(6) . . ?
O9 C88 C98 115.3(6) . . ?
C94 C89 C90 117.9(6) . . ?
C94 C89 C87 122.5(5) . . ?
C90 C89 C87 119.5(6) . . ?
C91 C90 C89 120.9(6) . . ?
C91 C90 H90 119.5 . . ?
C89 C90 H90 119.5 . . ?
C92 C91 C90 120.1(6) . . ?
C92 C91 H91 119.9 . . ?
C90 C91 H91 119.9 . . ?
C91 C92 O10 116.0(6) . . ?
C91 C92 C93 121.3(6) . . ?
O10 C92 C93 122.6(6) . . ?
C94 C93 C92 116.6(6) . . ?
C94 C93 H93 121.7 . . ?
C92 C93 H93 121.7 . . ?
C89 C94 C93 123.1(6) . . ?
C89 C94 H94 118.5 . . ?
C93 C94 H94 118.5 . . ?
C100 C95 C96 120.9(7) . . ?
C100 C95 O10 122.5(7) . . ?
C96 C95 O10 116.4(7) . . ?
C97 C96 C95 118.8(7) . . ?
C97 C96 H96 120.6 . . ?
C95 C96 H96 120.6 . . ?
C98 C97 C96 122.2(7) . . ?
C98 C97 H97 118.9 . . ?
C96 C97 H97 118.9 . . ?
C97 C98 C99 118.1(7) . . ?
C97 C98 C88 122.6(6) . . ?
C99 C98 C88 119.3(7) . . ?
C100 C99 C98 120.0(8) . . ?
C100 C99 H99 120.0 . . ?
C98 C99 H99 120.0 . . ?
C95 C100 C99 120.0(7) . . ?
C95 C100 H100 120.0 . . ?
C99 C100 H100 120.0 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N31 C102 C101 175.1(18) . . ?
C104 C103 H10G 109.5 . . ?
C104 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C104 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
N32 C104 C103 174.1(15) . . ?
C1 N1 C2 102.9(6) . . ?
C1 N1 Co1 127.7(5) . . ?
C2 N1 Co1 129.4(4) . . ?
C1 N2 N3 109.9(5) . . ?
C1 N2 C7 129.5(5) . . ?
N3 N2 C7 120.6(5) . . ?
C2 N3 N2 102.5(6) . . ?
C3 N4 N6 108.2(5) . . ?
C3 N4 C16 130.3(5) . . ?
N6 N4 C16 121.3(5) . . ?
C3 N5 C4 103.7(5) . . ?
C3 N5 Co1 127.4(4) . 1_545 ?
C4 N5 Co1 128.4(4) . 1_545 ?
C4 N6 N4 103.8(5) . . ?
C5 N7 N8 108.9(6) . . ?
C5 N7 C22 131.8(6) . . ?
N8 N7 C22 119.2(6) . . ?
C6 N8 N7 102.0(6) . . ?
C5 N9 C6 102.6(6) . . ?
C5 N9 Co1 128.7(5) . 1_544 ?
C6 N9 Co1 128.4(5) . 1_544 ?
C10 N10 C19 119.8(5) . . ?
C10 N10 C13 120.5(6) . . ?
C19 N10 C13 117.5(5) . . ?
C39 N11 C40 102.9(5) . . ?
C39 N11 Co2 123.1(4) . . ?
C40 N11 Co2 121.7(4) . . ?
C40 N12 N13 103.3(5) . . ?
C39 N13 N12 108.8(5) . . ?
C39 N13 C45 128.4(5) . . ?
N12 N13 C45 122.7(5) . . ?
C54 N14 C41 119.0(8) . . ?
C54 N14 N15 127.6(9) . . ?
C41 N14 N15 109.4(8) . . ?
N14 N15 C42 107.3(9) . . ?
N18 N17 C43 108.9(5) . . ?
N18 N17 C60 122.6(5) . . ?
C43 N17 C60 128.5(6) . . ?
C44 N18 N17 102.1(6) . . ?
C43 N19 C44 101.7(6) . . ?
C51 N20 C48 121.6(5) . . ?
C51 N20 C57 117.4(5) . . ?
C48 N20 C57 120.8(5) . . ?
C64 N21 C63 102.6(6) . . ?
C64 N21 Co2 125.3(4) . . ?
C63 N21 Co2 131.9(5) . . ?
C63 N22 N23 103.0(6) . . ?
C64 N23 N22 108.9(5) . . ?
C64 N23 C69 129.5(6) . . ?
N22 N23 C69 121.6(6) . . ?
C65 N24 C66 102.5(6) . . ?
C65 N24 Co2 128.9(4) . 1_566 ?
C66 N24 Co2 127.7(5) . 1_566 ?
C66 N25 N26 101.0(5) . . ?
C65 N26 N25 111.2(5) . . ?
C65 N26 C78 128.2(6) . . ?
N25 N26 C78 120.6(5) . . ?
C68 N27 C67 102.8(5) . . ?
C68 N27 Co2 127.1(4) . 1_565 ?
C67 N27 Co2 130.1(4) . 1_565 ?
C67 N28 N29 101.8(5) . . ?
C68 N29 N28 111.1(5) . . ?
C68 N29 C81 129.9(5) . . ?
N28 N29 C81 118.8(5) . . ?
C72 N30 C75 121.5(5) . . ?
C72 N30 C84 119.9(5) . . ?
C75 N30 C84 118.5(5) . . ?
C25 O1 Co1 131.9(4) . . ?
C30 O5 C36 118.7(6) . . ?
C87 O6 Co2 131.1(4) . . ?
C92 O10 C95 119.5(5) . . ?
Co1 O1W H1WA 109.4 . . ?
Co1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 109.5 . . ?
Co1 O2W H2WA 109.3 . . ?
Co1 O2W H2WB 109.5 . . ?
H2WA O2W H2WB 109.5 . . ?
Co2 O3W H3WA 109.4 . . ?
Co2 O3W H3WB 109.4 . . ?
H3WA O3W H3WB 109.5 . . ?
H4WA O4W H4WB 109.5 . . ?

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
C12 C7 C8 C9 -0.2(9) . . . . ?
N2 C7 C8 C9 -178.6(5) . . . . ?
C7 C8 C9 C10 -1.4(9) . . . . ?
C8 C9 C10 C11 1.5(10) . . . . ?
C8 C9 C10 N10 -179.6(6) . . . . ?
C9 C10 C11 C12 -0.1(10) . . . . ?
N10 C10 C11 C12 -179.1(6) . . . . ?
C10 C11 C12 C7 -1.4(10) . . . . ?
C8 C7 C12 C11 1.6(9) . . . . ?
N2 C7 C12 C11 179.9(5) . . . . ?
C18 C13 C14 C15 -0.5(10) . . . . ?
N10 C13 C14 C15 178.2(6) . . . . ?
C13 C14 C15 C16 -1.2(10) . . . . ?
C14 C15 C16 C17 1.3(10) . . . . ?
C14 C15 C16 N4 -177.4(6) . . . . ?
C15 C16 C17 C18 0.2(10) . . . . ?
N4 C16 C17 C18 179.0(6) . . . . ?
C14 C13 C18 C17 2.1(10) . . . . ?
N10 C13 C18 C17 -176.6(6) . . . . ?
C16 C17 C18 C13 -2.0(10) . . . . ?
C24 C19 C20 C21 -2.3(10) . . . . ?
N10 C19 C20 C21 178.9(7) . . . . ?
C19 C20 C21 C22 2.4(11) . . . . ?
C20 C21 C22 C23 -1.5(12) . . . . ?
C20 C21 C22 N7 178.7(7) . . . . ?
C21 C22 C23 C24 0.5(11) . . . . ?
N7 C22 C23 C24 -179.7(6) . . . . ?
C20 C19 C24 C23 1.4(10) . . . . ?
N10 C19 C24 C23 -179.8(6) . . . . ?
C22 C23 C24 C19 -0.5(10) . . . . ?
O1 C25 C27 C32 20.2(10) . . . . ?
O2 C25 C27 C32 -158.1(7) . . . . ?
O1 C25 C27 C28 -162.5(7) . . . . ?
O2 C25 C27 C28 19.2(10) . . . . ?
C32 C27 C28 C29 -2.2(11) . . . . ?
C25 C27 C28 C29 -179.5(6) . . . . ?
C27 C28 C29 C30 1.5(11) . . . . ?
C28 C29 C30 C31 0.1(11) . . . . ?
C28 C29 C30 O5 -176.5(6) . . . . ?
O5 C30 C31 C32 175.4(7) . . . . ?
C29 C30 C31 C32 -1.0(12) . . . . ?
C28 C27 C32 C31 1.2(11) . . . . ?
C25 C27 C32 C31 178.5(7) . . . . ?
C30 C31 C32 C27 0.4(11) . . . . ?
O4 C26 C33 C38 -162.4(7) . . . . ?
O3 C26 C33 C38 14.5(9) . . . . ?
O4 C26 C33 C34 15.4(9) . . . . ?
O3 C26 C33 C34 -167.7(6) . . . . ?
C38 C33 C34 C35 3.9(10) . . . . ?
C26 C33 C34 C35 -173.9(6) . . . . ?
C33 C34 C35 C36 -1.4(10) . . . . ?
C34 C35 C36 O5 -179.6(6) . . . . ?
C34 C35 C36 C37 -1.9(10) . . . . ?
O5 C36 C37 C38 -179.8(6) . . . . ?
C35 C36 C37 C38 2.6(11) . . . . ?
C34 C33 C38 C37 -3.1(10) . . . . ?
C26 C33 C38 C37 174.6(6) . . . . ?
C36 C37 C38 C33 -0.1(11) . . . . ?
N15 C42 N16 C41 -7.2(15) . . . . ?
C42 N16 C41 N14 -6.2(14) . . . . ?
C50 C45 C46 C47 1.4(11) . . . . ?
N13 C45 C46 C47 180.0(6) . . . . ?
C45 C46 C47 C48 -1.5(11) . . . . ?
C46 C47 C48 C49 -1.5(11) . . . . ?
C46 C47 C48 N20 179.6(7) . . . . ?
C47 C48 C49 C50 4.6(11) . . . . ?
N20 C48 C49 C50 -176.5(6) . . . . ?
C46 C45 C50 C49 1.7(11) . . . . ?
N13 C45 C50 C49 -176.9(6) . . . . ?
C48 C49 C50 C45 -4.7(11) . . . . ?
N20 C51 C52 C53 176.1(7) . . . . ?
C56 C51 C52 C53 -1.0(10) . . . . ?
C51 C52 C53 C54 -2.6(12) . . . . ?
C52 C53 C54 N14 -172.4(8) . . . . ?
C52 C53 C54 C55 4.3(14) . . . . ?
N14 C54 C55 C56 174.3(8) . . . . ?
C53 C54 C55 C56 -2.2(13) . . . . ?
C54 C55 C56 C51 -1.6(12) . . . . ?
N20 C51 C56 C55 -173.9(7) . . . . ?
C52 C51 C56 C55 3.2(10) . . . . ?
C62 C57 C58 C59 2.9(11) . . . . ?
N20 C57 C58 C59 177.0(6) . . . . ?
C57 C58 C59 C60 -2.6(11) . . . . ?
C58 C59 C60 C61 1.3(10) . . . . ?
C58 C59 C60 N17 -179.0(6) . . . . ?
C59 C60 C61 C62 -0.4(10) . . . . ?
N17 C60 C61 C62 179.9(6) . . . . ?
C58 C57 C62 C61 -2.0(11) . . . . ?
N20 C57 C62 C61 -176.2(6) . . . . ?
C60 C61 C62 C57 0.8(10) . . . . ?
C74 C69 C70 C71 -1.9(11) . . . . ?
N23 C69 C70 C71 177.6(6) . . . . ?
C69 C70 C71 C72 1.6(11) . . . . ?
C70 C71 C72 C73 -1.4(11) . . . . ?
C70 C71 C72 N30 -177.0(6) . . . . ?
C71 C72 C73 C74 1.5(11) . . . . ?
N30 C72 C73 C74 177.1(6) . . . . ?
C70 C69 C74 C73 1.9(11) . . . . ?
N23 C69 C74 C73 -177.5(6) . . . . ?
C72 C73 C74 C69 -1.7(11) . . . . ?
C80 C75 C76 C77 -0.6(11) . . . . ?
N30 C75 C76 C77 179.1(6) . . . . ?
C75 C76 C77 C78 1.4(11) . . . . ?
C76 C77 C78 C79 -1.4(11) . . . . ?
C76 C77 C78 N26 177.7(6) . . . . ?
C77 C78 C79 C80 0.5(10) . . . . ?
N26 C78 C79 C80 -178.5(6) . . . . ?
C76 C75 C80 C79 -0.3(10) . . . . ?
N30 C75 C80 C79 -180.0(7) . . . . ?
C78 C79 C80 C75 0.3(10) . . . . ?
C86 C81 C82 C83 -1.7(11) . . . . ?
N29 C81 C82 C83 176.9(6) . . . . ?
C81 C82 C83 C84 1.9(11) . . . . ?
C82 C83 C84 C85 -1.2(11) . . . . ?
C82 C83 C84 N30 179.3(6) . . . . ?
C83 C84 C85 C86 0.2(11) . . . . ?
N30 C84 C85 C86 179.7(7) . . . . ?
C84 C85 C86 C81 -0.1(11) . . . . ?
C82 C81 C86 C85 0.8(11) . . . . ?
N29 C81 C86 C85 -177.8(6) . . . . ?
O7 C87 C89 C94 -178.5(6) . . . . ?
O6 C87 C89 C94 1.9(10) . . . . ?
O7 C87 C89 C90 -1.5(10) . . . . ?
O6 C87 C89 C90 178.9(6) . . . . ?
C94 C89 C90 C91 -1.9(11) . . . . ?
C87 C89 C90 C91 -179.1(7) . . . . ?
C89 C90 C91 C92 2.7(12) . . . . ?
C90 C91 C92 O10 173.6(7) . . . . ?
C90 C91 C92 C93 -1.3(12) . . . . ?
C91 C92 C93 C94 -0.7(11) . . . . ?
O10 C92 C93 C94 -175.3(7) . . . . ?
C90 C89 C94 C93 -0.2(11) . . . . ?
C87 C89 C94 C93 176.9(7) . . . . ?
C92 C93 C94 C89 1.4(11) . . . . ?
C100 C95 C96 C97 3.0(10) . . . . ?
O10 C95 C96 C97 177.8(6) . . . . ?
C95 C96 C97 C98 -1.5(10) . . . . ?
C96 C97 C98 C99 -1.4(10) . . . . ?
C96 C97 C98 C88 176.0(6) . . . . ?
O8 C88 C98 C97 175.1(6) . . . . ?
O9 C88 C98 C97 -5.4(9) . . . . ?
O8 C88 C98 C99 -7.5(9) . . . . ?
O9 C88 C98 C99 172.1(6) . . . . ?
C97 C98 C99 C100 3.0(10) . . . . ?
C88 C98 C99 C100 -174.6(6) . . . . ?
C96 C95 C100 C99 -1.4(11) . . . . ?
O10 C95 C100 C99 -175.9(6) . . . . ?
C98 C99 C100 C95 -1.6(11) . . . . ?
N2 C1 N1 C2 0.2(7) . . . . ?
N2 C1 N1 Co1 -177.3(4) . . . . ?
N3 C2 N1 C1 -0.2(8) . . . . ?
N3 C2 N1 Co1 177.3(5) . . . . ?
N1 C1 N2 N3 -0.1(7) . . . . ?
N1 C1 N2 C7 178.8(6) . . . . ?
C8 C7 N2 C1 -22.2(10) . . . . ?
C12 C7 N2 C1 159.4(6) . . . . ?
C8 C7 N2 N3 156.6(6) . . . . ?
C12 C7 N2 N3 -21.8(8) . . . . ?
N1 C2 N3 N2 0.1(8) . . . . ?
C1 N2 N3 C2 0.0(7) . . . . ?
C7 N2 N3 C2 -179.0(6) . . . . ?
N5 C3 N4 N6 0.5(8) . . . . ?
N5 C3 N4 C16 174.9(6) . . . . ?
C17 C16 N4 C3 -158.1(7) . . . . ?
C15 C16 N4 C3 20.6(11) . . . . ?
C17 C16 N4 N6 15.6(10) . . . . ?
C15 C16 N4 N6 -165.6(6) . . . . ?
N4 C3 N5 C4 -1.0(7) . . . . ?
N4 C3 N5 Co1 -173.6(4) . . . 1_545 ?
N6 C4 N5 C3 1.3(8) . . . . ?
N6 C4 N5 Co1 173.7(5) . . . 1_545 ?
N5 C4 N6 N4 -1.0(8) . . . . ?
C3 N4 N6 C4 0.3(8) . . . . ?
C16 N4 N6 C4 -174.7(6) . . . . ?
N9 C5 N7 N8 0.7(9) . . . . ?
N9 C5 N7 C22 176.2(7) . . . . ?
C21 C22 N7 C5 173.4(8) . . . . ?
C23 C22 N7 C5 -6.4(12) . . . . ?
C21 C22 N7 N8 -11.4(11) . . . . ?
C23 C22 N7 N8 168.8(7) . . . . ?
N9 C6 N8 N7 0.8(11) . . . . ?
C5 N7 N8 C6 -0.9(10) . . . . ?
C22 N7 N8 C6 -177.1(7) . . . . ?
N7 C5 N9 C6 -0.1(9) . . . . ?
N7 C5 N9 Co1 174.2(5) . . . 1_544 ?
N8 C6 N9 C5 -0.5(11) . . . . ?
N8 C6 N9 Co1 -174.8(7) . . . 1_544 ?
C9 C10 N10 C19 -133.1(7) . . . . ?
C11 C10 N10 C19 45.8(9) . . . . ?
C9 C10 N10 C13 29.7(9) . . . . ?
C11 C10 N10 C13 -151.3(6) . . . . ?
C24 C19 N10 C10 -130.0(7) . . . . ?
C20 C19 N10 C10 48.8(9) . . . . ?
C24 C19 N10 C13 66.6(8) . . . . ?
C20 C19 N10 C13 -114.6(7) . . . . ?
C18 C13 N10 C10 -132.6(7) . . . . ?
C14 C13 N10 C10 48.7(9) . . . . ?
C18 C13 N10 C19 30.6(9) . . . . ?
C14 C13 N10 C19 -148.1(6) . . . . ?
N13 C39 N11 C40 0.4(7) . . . . ?
N13 C39 N11 Co2 142.8(4) . . . . ?
N12 C40 N11 C39 -0.9(7) . . . . ?
N12 C40 N11 Co2 -144.0(5) . . . . ?
N11 C40 N12 N13 1.0(7) . . . . ?
N11 C39 N13 N12 0.2(7) . . . . ?
N11 C39 N13 C45 -174.8(6) . . . . ?
C40 N12 N13 C39 -0.7(7) . . . . ?
C40 N12 N13 C45 174.6(5) . . . . ?
C50 C45 N13 C39 24.2(10) . . . . ?
C46 C45 N13 C39 -154.4(7) . . . . ?
C50 C45 N13 N12 -150.1(6) . . . . ?
C46 C45 N13 N12 31.3(9) . . . . ?
C55 C54 N14 C41 -136.6(11) . . . . ?
C53 C54 N14 C41 40.0(14) . . . . ?
C55 C54 N14 N15 18.2(17) . . . . ?
C53 C54 N14 N15 -165.1(11) . . . . ?
N16 C41 N14 C54 175.8(10) . . . . ?
N16 C41 N14 N15 16.6(14) . . . . ?
C54 N14 N15 C42 -178.9(11) . . . . ?
C41 N14 N15 C42 -22.1(15) . . . . ?
N16 C42 N15 N14 16.9(15) . . . . ?
N19 C43 N17 N18 2.5(9) . . . . ?
N19 C43 N17 C60 -175.6(6) . . . . ?
C59 C60 N17 N18 6.1(9) . . . . ?
C61 C60 N17 N18 -174.2(6) . . . . ?
C59 C60 N17 C43 -176.0(7) . . . . ?
C61 C60 N17 C43 3.7(11) . . . . ?
N19 C44 N18 N17 2.0(9) . . . . ?
C43 N17 N18 C44 -2.6(7) . . . . ?
C60 N17 N18 C44 175.7(6) . . . . ?
N17 C43 N19 C44 -1.2(9) . . . . ?
N18 C44 N19 C43 -0.6(9) . . . . ?
C56 C51 N20 C48 46.3(10) . . . . ?
C52 C51 N20 C48 -130.7(7) . . . . ?
C56 C51 N20 C57 -137.8(7) . . . . ?
C52 C51 N20 C57 45.2(9) . . . . ?
C49 C48 N20 C51 25.0(10) . . . . ?
C47 C48 N20 C51 -156.1(7) . . . . ?
C49 C48 N20 C57 -150.8(7) . . . . ?
C47 C48 N20 C57 28.1(10) . . . . ?
C62 C57 N20 C51 52.3(9) . . . . ?
C58 C57 N20 C51 -121.8(8) . . . . ?
C62 C57 N20 C48 -131.7(7) . . . . ?
C58 C57 N20 C48 54.2(9) . . . . ?
N23 C64 N21 C63 2.7(7) . . . . ?
N23 C64 N21 Co2 -171.9(4) . . . . ?
N22 C63 N21 C64 -2.0(9) . . . . ?
N22 C63 N21 Co2 172.1(5) . . . . ?
N21 C63 N22 N23 0.5(10) . . . . ?
N21 C64 N23 N22 -2.6(8) . . . . ?
N21 C64 N23 C69 -178.5(6) . . . . ?
C63 N22 N23 C64 1.3(9) . . . . ?
C63 N22 N23 C69 177.6(7) . . . . ?
C74 C69 N23 C64 -175.5(7) . . . . ?
C70 C69 N23 C64 5.0(11) . . . . ?
C74 C69 N23 N22 9.1(10) . . . . ?
C70 C69 N23 N22 -170.4(7) . . . . ?
N26 C65 N24 C66 -1.9(7) . . . . ?
N26 C65 N24 Co2 -171.6(4) . . . 1_566 ?
N25 C66 N24 C65 2.5(8) . . . . ?
N25 C66 N24 Co2 172.4(4) . . . 1_566 ?
N24 C66 N25 N26 -2.0(8) . . . . ?
N24 C65 N26 N25 0.8(7) . . . . ?
N24 C65 N26 C78 -176.7(6) . . . . ?
C66 N25 N26 C65 0.7(7) . . . . ?
C66 N25 N26 C78 178.4(6) . . . . ?
C77 C78 N26 C65 -21.4(10) . . . . ?
C79 C78 N26 C65 157.6(7) . . . . ?
C77 C78 N26 N25 161.3(6) . . . . ?
C79 C78 N26 N25 -19.7(9) . . . . ?
N29 C68 N27 C67 0.6(7) . . . . ?
N29 C68 N27 Co2 177.9(4) . . . 1_565 ?
N28 C67 N27 C68 -0.8(8) . . . . ?
N28 C67 N27 Co2 -178.0(5) . . . 1_565 ?
N27 C67 N28 N29 0.6(8) . . . . ?
N27 C68 N29 N28 -0.2(8) . . . . ?
N27 C68 N29 C81 -176.1(6) . . . . ?
C67 N28 N29 C68 -0.3(8) . . . . ?
C67 N28 N29 C81 176.1(6) . . . . ?
C86 C81 N29 C68 -25.4(11) . . . . ?
C82 C81 N29 C68 156.0(7) . . . . ?
C86 C81 N29 N28 159.0(7) . . . . ?
C82 C81 N29 N28 -19.6(9) . . . . ?
C71 C72 N30 C75 136.4(7) . . . . ?
C73 C72 N30 C75 -39.2(10) . . . . ?
C71 C72 N30 C84 -41.6(10) . . . . ?
C73 C72 N30 C84 142.8(7) . . . . ?
C76 C75 N30 C72 145.0(7) . . . . ?
C80 C75 N30 C72 -35.3(10) . . . . ?
C76 C75 N30 C84 -37.0(10) . . . . ?
C80 C75 N30 C84 142.7(7) . . . . ?
C83 C84 N30 C72 135.1(7) . . . . ?
C85 C84 N30 C72 -44.3(10) . . . . ?
C83 C84 N30 C75 -42.9(10) . . . . ?
C85 C84 N30 C75 137.6(7) . . . . ?
O2 C25 O1 Co1 4.7(12) . . . . ?
C27 C25 O1 Co1 -173.5(5) . . . . ?
C31 C30 O5 C36 54.7(10) . . . . ?
C29 C30 O5 C36 -128.7(7) . . . . ?
C37 C36 O5 C30 34.3(9) . . . . ?
C35 C36 O5 C30 -148.0(6) . . . . ?
O7 C87 O6 Co2 2.4(10) . . . . ?
C89 C87 O6 Co2 -178.1(4) . . . . ?
C91 C92 O10 C95 154.2(7) . . . . ?
C93 C92 O10 C95 -30.9(11) . . . . ?
C100 C95 O10 C92 -44.7(10) . . . . ?
C96 C95 O10 C92 140.6(7) . . . . ?

_refine_diff_density_max         0.888
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.088
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.077 -0.069 0.017 51 9 ' '
2 0.591 0.653 0.325 48 7 ' '
3 0.562 0.125 0.905 22 6 ' '
4 0.850 0.250 0.298 7 0 ' '
5 0.850 0.364 0.297 8 1 ' '
6 0.879 0.850 0.425 13 1 ' '
_platon_squeeze_details          ?

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 1414122'
_audit_update_record             
;
2015-08-15 deposited with the CCDC.
2015-08-24 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         'C32 H27 Co N11 O6'
_chemical_formula_sum            'C32 H27 Co N11 O6'
_chemical_formula_weight         720.57

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0885(10)
_cell_length_b                   11.3212(11)
_cell_length_c                   15.8398(15)
_cell_angle_alpha                97.102(2)
_cell_angle_beta                 93.075(2)
_cell_angle_gamma                104.8080(10)
_cell_volume                     1728.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7455
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.28

_exptl_crystal_description       clock
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             742
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.556
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8599
_exptl_absorpt_correction_T_max  0.9017
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9436
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.880
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             5989
_reflns_number_gt                5349
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1227P)²+1.3202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5989
_refine_ls_number_parameters     446
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.1925
_refine_ls_wR_factor_gt          0.1863
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.015
_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 0.38996(4) 0.21983(3) 0.49434(2) 0.02712(18) Uani 1 1 d . . . . .
C1 C 0.3551(4) 0.3168(3) 0.6831(2) 0.0384(7) Uani 1 1 d . . . . .
H1 H 0.2948 0.2421 0.6900 0.046 Uiso 1 1 calc R U . . .
C2 C 0.4925(3) 0.4577(3) 0.6331(2) 0.0344(7) Uani 1 1 d . . . . .
H2 H 0.5482 0.4991 0.5952 0.041 Uiso 1 1 calc R U . . .
C3 C 0.3832(6) 1.1513(4) 1.2982(3) 0.0678(14) Uani 1 1 d . . . . .
H3 H 0.4074 1.2353 1.2942 0.081 Uiso 1 1 calc R U . . .
C4 C 0.3317(4) 0.9876(3) 1.3512(2) 0.0383(8) Uani 1 1 d . . . . .
H4 H 0.3133 0.9299 1.3889 0.046 Uiso 1 1 calc R U . . .
C5 C -0.2752(15) 0.0898(13) 1.1859(10) 0.1264(7) Uani 0.556(5) 1 d D U P A 1
H5 H -0.3251 0.1224 1.1481 0.152 Uiso 0.556(5) 1 calc R U P A 1
C6 C -0.2329(15) -0.0285(13) 1.2843(10) 0.1264(7) Uani 0.556(5) 1 d D U P A 1
H8A H -0.2356 -0.0918 1.3170 0.152 Uiso 0.556(5) 1 calc R U P A 1
C7 C 0.3442(4) 0.4356(3) 0.8253(2) 0.0380(7) Uani 1 1 d . . . . .
C8 C 0.2352(4) 0.3484(3) 0.8494(2) 0.0469(9) Uani 1 1 d . . . . .
H9 H 0.1921 0.2775 0.8118 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1908(4) 0.3673(3) 0.9294(2) 0.0492(9) Uani 1 1 d . . . . .
H10 H 0.1166 0.3092 0.9451 0.059 Uiso 1 1 calc R U . . .
C10 C 0.2553(4) 0.4721(3) 0.9872(2) 0.0447(9) Uani 1 1 d . . . . .
C11 C 0.3661(5) 0.5584(4) 0.9618(2) 0.0542(10) Uani 1 1 d . . . . .
H11 H 0.4114 0.6286 0.9995 0.065 Uiso 1 1 calc R U . . .
C12 C 0.4086(4) 0.5395(4) 0.8808(2) 0.0498(9) Uani 1 1 d . . . . .
H12 H 0.4814 0.5980 0.8640 0.060 Uiso 1 1 calc R U . . .
C13 C 0.2383(4) 0.6112(3) 1.1172(2) 0.0460(9) Uani 1 1 d . . . . .
C14 C 0.2898(4) 0.6278(3) 1.2030(2) 0.0454(8) Uani 1 1 d . . . . .
H14 H 0.3043 0.5608 1.2272 0.054 Uiso 1 1 calc R U . . .
C15 C 0.3190(4) 0.7422(3) 1.2517(2) 0.0424(8) Uani 1 1 d . . . . .
H15 H 0.3535 0.7526 1.3085 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2971(4) 0.8416(3) 1.2158(2) 0.0431(8) Uani 1 1 d . . . . .
C17 C 0.2463(6) 0.8267(4) 1.1312(2) 0.0622(12) Uani 1 1 d . . . . .
H17 H 0.2321 0.8939 1.1072 0.075 Uiso 1 1 calc R U . . .
C18 C 0.2168(6) 0.7121(4) 1.0827(2) 0.0615(12) Uani 1 1 d . . . . .
H18 H 0.1820 0.7023 1.0259 0.074 Uiso 1 1 calc R U . . .
C19 C -0.0190(11) 0.2046(6) 1.1831(4) 0.144(4) Uani 1 1 d . . . . .
C20 C -0.0676(9) 0.3027(7) 1.1751(5) 0.141(4) Uani 1 1 d . . . . .
H20 H -0.1508 0.3067 1.1962 0.169 Uiso 1 1 calc R U . . .
C21 C 0.0054(5) 0.3978(5) 1.1356(3) 0.0706(13) Uani 1 1 d . . . . .
H21 H -0.0292 0.4650 1.1287 0.085 Uiso 1 1 calc R U . . .
C22 C 0.1303(4) 0.3920(4) 1.1063(2) 0.0456(8) Uani 1 1 d . . . . .
C23 C 0.1794(6) 0.2903(5) 1.1147(4) 0.0698(13) Uani 1 1 d . . . . .
H23 H 0.2626 0.2855 1.0939 0.084 Uiso 1 1 calc R U . . .
C24 C 0.1048(10) 0.1966(5) 1.1537(4) 0.105(2) Uani 1 1 d . . . . .
H24 H 0.1375 0.1282 1.1602 0.125 Uiso 1 1 calc R U . . .
C25 C 0.1700(3) 0.2812(3) 0.4566(2) 0.0334(7) Uani 1 1 d . . . . .
C26 C -0.3307(3) 0.2628(3) 0.47161(19) 0.0313(7) Uani 1 1 d . . . . .
C27 C 0.0467(3) 0.3262(3) 0.43366(19) 0.0301(6) Uani 1 1 d . . . . .
C28 C 0.0640(3) 0.4300(3) 0.3928(2) 0.0336(7) Uani 1 1 d . . . . .
H28 H 0.1503 0.4664 0.3762 0.040 Uiso 1 1 calc R U . . .
C29 C -0.0444(3) 0.4806(3) 0.3761(2) 0.0345(7) Uani 1 1 d . . . . .
C30 C -0.1730(3) 0.4231(3) 0.4010(2) 0.0336(7) Uani 1 1 d . . . . .
H30 H -0.2471 0.4556 0.3902 0.040 Uiso 1 1 calc R U . . .
C31 C -0.1929(3) 0.3186(3) 0.44137(19) 0.0291(6) Uani 1 1 d . . . . .
C32 C -0.0831(3) 0.2694(3) 0.4569(2) 0.0310(6) Uani 1 1 d . . . . .
H32 H -0.0959 0.1985 0.4829 0.037 Uiso 1 1 calc R U . . .
C5' C 0.0426(10) 0.0328(9) 1.2757(7) 0.0628(9) Uani 0.444(5) 1 d D U P A 2
H5' H 0.1330 0.0353 1.2653 0.075 Uiso 0.444(5) 1 calc R U P A 2
C6' C -0.1604(11) -0.0194(10) 1.3252(7) 0.0628(9) Uani 0.444(5) 1 d D U P A 2
H6' H -0.2342 -0.0511 1.3559 0.075 Uiso 0.444(5) 1 calc R U P A 2
N1 N 0.4190(3) 0.3386(3) 0.61377(17) 0.0335(6) Uani 1 1 d . . . . .
N2 N 0.4790(3) 0.5103(3) 0.70958(18) 0.0389(6) Uani 1 1 d . . . . .
N3 N 0.3888(3) 0.4165(3) 0.74128(17) 0.0342(6) Uani 1 1 d . . . . .
N4 N 0.3653(3) 1.1076(3) 1.37345(17) 0.0373(6) Uani 1 1 d . . . . .
N5 N 0.3639(6) 1.0669(3) 1.2316(2) 0.0802(15) Uani 1 1 d . . . . .
N6 N 0.3277(4) 0.9602(3) 1.26645(18) 0.0461(8) Uani 1 1 d . . . . .
N7 N -0.3208(13) -0.0013(11) 1.2368(8) 0.1264(7) Uani 0.556(5) 1 d D U P A 1
N8 N -0.1425(7) 0.0598(6) 1.2711(5) 0.1264(7) Uani 1 1 d D U . . .
N9 N -0.1451(13) 0.1163(11) 1.2055(8) 0.1264(7) Uani 0.556(5) 1 d D U P A 1
N10 N 0.2083(5) 0.4918(3) 1.0686(2) 0.0594(10) Uani 1 1 d . . . . .
N11 N -0.0242(4) 0.5949(4) 0.3335(3) 0.0616(10) Uani 1 1 d . . . . .
H11A H -0.0646 0.6471 0.3616 0.074 Uiso 1 1 d R U . . .
H11B H -0.0616 0.5744 0.2798 0.074 Uiso 1 1 d R U . . .
N7' N -0.0384(8) -0.0390(8) 1.3213(6) 0.0628(9) Uani 0.444(5) 1 d D U P A 2
N9' N -0.0346(9) 0.1009(8) 1.2481(6) 0.0628(9) Uani 0.444(5) 1 d D U P A 2
O1 O 0.1582(2) 0.1939(2) 0.50014(18) 0.0446(6) Uani 1 1 d . . . . .
O2 O 0.2850(2) 0.3336(2) 0.43382(16) 0.0398(5) Uani 1 1 d . . . . .
O3 O -0.3484(3) 0.1653(2) 0.50423(18) 0.0492(6) Uani 1 1 d . . . . .
O4 O -0.4227(2) 0.3175(2) 0.46339(16) 0.0389(5) Uani 1 1 d . . . . .
O1W O 0.3644(3) 0.0698(2) 0.56170(16) 0.0470(6) Uani 1 1 d . . . . .
H1WA H 0.4418 0.0546 0.5708 0.070 Uiso 1 1 d R U . . .
H1WB H 0.3084 0.0070 0.5327 0.070 Uiso 1 1 d R U . . .
O2W O -0.0279(9) 0.0509(8) 0.5978(6) 0.221(5) Uani 1 1 d . . . . .
H2WB H 0.0441 0.0929 0.5790 0.331 Uiso 1 1 d R U . . .
H2WA H -0.0051 0.0086 0.6341 0.331 Uiso 1 1 d 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 O4 2.050(2) 1_655 ?
Co1 O1W 2.084(2) . ?
Co1 N4 2.128(3) 1_544 ?
Co1 N1 2.140(3) . ?
Co1 O2 2.143(2) . ?
Co1 O1 2.289(2) . ?
C1 N1 1.320(4) . ?
C1 N3 1.323(4) . ?
C1 H1 0.9300 . ?
C2 N2 1.313(4) . ?
C2 N1 1.351(4) . ?
C2 H2 0.9300 . ?
C3 N5 1.303(6) . ?
C3 N4 1.349(5) . ?
C3 H3 0.9300 . ?
C4 N4 1.311(5) . ?
C4 N6 1.335(4) . ?
C4 H4 0.9300 . ?
C5 N9 1.281(14) . ?
C5 N7 1.389(12) . ?
C5 H5 0.9300 . ?
C6 N8 1.217(11) . ?
C6 N7 1.254(14) . ?
C6 H8A 0.9300 . ?
C7 C12 1.369(5) . ?
C7 C8 1.383(5) . ?
C7 N3 1.436(4) . ?
C8 C9 1.375(5) . ?
C8 H9 0.9300 . ?
C9 C10 1.393(6) . ?
C9 H10 0.9300 . ?
C10 C11 1.397(6) . ?
C10 N10 1.410(5) . ?
C11 C12 1.383(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.385(6) . ?
C13 C14 1.402(5) . ?
C13 N10 1.421(5) . ?
C14 C15 1.376(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(6) . ?
C16 N6 1.427(5) . ?
C17 C18 1.376(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.341(14) . ?
C19 C24 1.377(13) . ?
C19 N9 1.493(11) . ?
C19 N9' 1.638(10) . ?
C20 C21 1.379(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.382(6) . ?
C22 N10 1.420(5) . ?
C23 C24 1.370(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O2 1.255(4) . ?
C25 O1 1.259(4) . ?
C25 C27 1.503(4) . ?
C26 O4 1.249(4) . ?
C26 O3 1.252(4) . ?
C26 C31 1.503(4) . ?
C27 C28 1.387(5) . ?
C27 C32 1.394(4) . ?
C28 C29 1.386(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.396(5) . ?
C29 N11 1.506(5) . ?
C30 C31 1.389(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.385(4) . ?
C32 H32 0.9300 . ?
C5' N7' 1.310(10) . ?
C5' N9' 1.321(12) . ?
C5' H5' 0.9300 . ?
C6' N8 1.302(11) . ?
C6' N7' 1.309(12) . ?
C6' H6' 0.9300 . ?
N2 N3 1.377(4) . ?
N4 Co1 2.128(3) 1_566 ?
N5 N6 1.364(5) . ?
N8 N9' 1.167(10) . ?
N8 N9 1.288(10) . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N7' O2W 1.452(12) 2_557 ?
O4 Co1 2.050(2) 1_455 ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?
O2W N7' 1.452(12) 2_557 ?
O2W H2WB 0.8500 . ?
O2W H2WA 0.8501 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Co1 O1W 123.52(10) 1_655 . ?
O4 Co1 N4 88.43(11) 1_655 1_544 ?
O1W Co1 N4 93.35(11) . 1_544 ?
O4 Co1 N1 89.75(10) 1_655 . ?
O1W Co1 N1 88.65(10) . . ?
N4 Co1 N1 177.82(10) 1_544 . ?
O4 Co1 O2 91.97(9) 1_655 . ?
O1W Co1 O2 144.51(10) . . ?
N4 Co1 O2 87.07(11) 1_544 . ?
N1 Co1 O2 91.81(10) . . ?
O4 Co1 O1 150.61(9) 1_655 . ?
O1W Co1 O1 85.69(10) . . ?
N4 Co1 O1 93.44(11) 1_544 . ?
N1 Co1 O1 87.57(10) . . ?
O2 Co1 O1 58.89(9) . . ?
N1 C1 N3 110.4(3) . . ?
N1 C1 H1 124.8 . . ?
N3 C1 H1 124.8 . . ?
N2 C2 N1 114.5(3) . . ?
N2 C2 H2 122.7 . . ?
N1 C2 H2 122.7 . . ?
N5 C3 N4 114.9(4) . . ?
N5 C3 H3 122.5 . . ?
N4 C3 H3 122.5 . . ?
N4 C4 N6 110.2(3) . . ?
N4 C4 H4 124.9 . . ?
N6 C4 H4 124.9 . . ?
N9 C5 N7 100.4(12) . . ?
N9 C5 H5 129.8 . . ?
N7 C5 H5 129.8 . . ?
N8 C6 N7 92.2(11) . . ?
N8 C6 H8A 133.9 . . ?
N7 C6 H8A 133.9 . . ?
C12 C7 C8 120.3(3) . . ?
C12 C7 N3 120.2(3) . . ?
C8 C7 N3 119.5(3) . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H9 120.2 . . ?
C7 C8 H9 120.2 . . ?
C8 C9 C10 121.1(4) . . ?
C8 C9 H10 119.4 . . ?
C10 C9 H10 119.4 . . ?
C9 C10 C11 118.3(3) . . ?
C9 C10 N10 120.9(4) . . ?
C11 C10 N10 120.8(4) . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C7 C12 C11 120.5(4) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C18 C13 C14 118.7(3) . . ?
C18 C13 N10 122.1(4) . . ?
C14 C13 N10 119.2(3) . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 N6 119.7(3) . . ?
C17 C16 N6 120.0(3) . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C13 120.9(4) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C20 C19 C24 121.4(5) . . ?
C20 C19 N9 100.3(9) . . ?
C24 C19 N9 136.2(9) . . ?
C20 C19 N9' 136.6(6) . . ?
C24 C19 N9' 98.4(8) . . ?
C19 C20 C21 120.2(6) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 119.3(6) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 120.1(4) . . ?
C21 C22 N10 119.5(4) . . ?
C23 C22 N10 120.5(4) . . ?
C24 C23 C22 119.7(6) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C19 119.3(7) . . ?
C23 C24 H24 120.3 . . ?
C19 C24 H24 120.3 . . ?
O2 C25 O1 120.5(3) . . ?
O2 C25 C27 119.4(3) . . ?
O1 C25 C27 120.1(3) . . ?
O4 C26 O3 123.0(3) . . ?
O4 C26 C31 117.7(3) . . ?
O3 C26 C31 119.3(3) . . ?
C28 C27 C32 119.5(3) . . ?
C28 C27 C25 119.3(3) . . ?
C32 C27 C25 121.0(3) . . ?
C29 C28 C27 121.6(3) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 117.9(3) . . ?
C28 C29 N11 121.3(3) . . ?
C30 C29 N11 120.8(3) . . ?
C31 C30 C29 121.6(3) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C32 C31 C30 119.4(3) . . ?
C32 C31 C26 120.2(3) . . ?
C30 C31 C26 120.3(3) . . ?
C31 C32 C27 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
N7' C5' N9' 103.7(9) . . ?
N7' C5' H5' 128.2 . . ?
N9' C5' H5' 128.2 . . ?
N8 C6' N7' 95.2(8) . . ?
N8 C6' H6' 132.4 . . ?
N7' C6' H6' 132.4 . . ?
C1 N1 C2 103.4(3) . . ?
C1 N1 Co1 127.5(2) . . ?
C2 N1 Co1 128.7(2) . . ?
C2 N2 N3 102.3(3) . . ?
C1 N3 N2 109.3(3) . . ?
C1 N3 C7 129.8(3) . . ?
N2 N3 C7 120.9(3) . . ?
C4 N4 C3 103.2(3) . . ?
C4 N4 Co1 132.2(2) . 1_566 ?
C3 N4 Co1 124.6(3) . 1_566 ?
C3 N5 N6 102.5(3) . . ?
C4 N6 N5 109.2(3) . . ?
C4 N6 C16 128.6(3) . . ?
N5 N6 C16 122.2(3) . . ?
C6 N7 C5 118.1(12) . . ?
C6 N8 N9 124.5(11) . . ?
N9' N8 C6' 121.7(9) . . ?
C5 N9 N8 100.1(9) . . ?
C5 N9 C19 137.3(11) . . ?
N8 N9 C19 121.3(11) . . ?
C10 N10 C22 121.0(3) . . ?
C10 N10 C13 121.9(3) . . ?
C22 N10 C13 117.1(3) . . ?
C29 N11 H11A 109.3 . . ?
C29 N11 H11B 109.4 . . ?
H11A N11 H11B 109.5 . . ?
C6' N7' C5' 114.0(9) . . ?
C6' N7' O2W 115.1(8) . 2_557 ?
C5' N7' O2W 113.9(8) . 2_557 ?
N8 N9' C5' 104.3(8) . . ?
N8 N9' C19 118.8(8) . . ?
C5' N9' C19 136.1(8) . . ?
C25 O1 Co1 86.92(19) . . ?
C25 O2 Co1 93.7(2) . . ?
C26 O4 Co1 112.9(2) . 1_455 ?
Co1 O1W H1WA 109.2 . . ?
Co1 O1W H1WB 109.6 . . ?
H1WA O1W H1WB 109.5 . . ?
N7' O2W H2WB 96.3 2_557 . ?
N7' O2W H2WA 27.5 2_557 . ?
H2WB O2W H2WA 109.5 . . ?

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
C12 C7 C8 C9 0.6(6) . . . . ?
N3 C7 C8 C9 -179.0(4) . . . . ?
C7 C8 C9 C10 -1.0(7) . . . . ?
C8 C9 C10 C11 0.4(6) . . . . ?
C8 C9 C10 N10 179.2(4) . . . . ?
C9 C10 C11 C12 0.6(7) . . . . ?
N10 C10 C11 C12 -178.1(4) . . . . ?
C8 C7 C12 C11 0.4(7) . . . . ?
N3 C7 C12 C11 -180.0(4) . . . . ?
C10 C11 C12 C7 -1.1(7) . . . . ?
C18 C13 C14 C15 -0.4(6) . . . . ?
N10 C13 C14 C15 -179.7(4) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C14 C15 C16 C17 -0.2(6) . . . . ?
C14 C15 C16 N6 -179.9(4) . . . . ?
C15 C16 C17 C18 0.3(8) . . . . ?
N6 C16 C17 C18 -179.9(4) . . . . ?
C16 C17 C18 C13 -0.5(8) . . . . ?
C14 C13 C18 C17 0.5(7) . . . . ?
N10 C13 C18 C17 179.8(5) . . . . ?
C24 C19 C20 C21 0.9(13) . . . . ?
N9 C19 C20 C21 -165.0(8) . . . . ?
N9' C19 C20 C21 154.0(9) . . . . ?
C19 C20 C21 C22 -1.5(11) . . . . ?
C20 C21 C22 C23 1.7(8) . . . . ?
C20 C21 C22 N10 -177.5(5) . . . . ?
C21 C22 C23 C24 -1.3(8) . . . . ?
N10 C22 C23 C24 177.9(5) . . . . ?
C22 C23 C24 C19 0.7(10) . . . . ?
C20 C19 C24 C23 -0.5(12) . . . . ?
N9 C19 C24 C23 159.3(10) . . . . ?
N9' C19 C24 C23 -162.2(6) . . . . ?
O2 C25 C27 C28 -4.3(5) . . . . ?
O1 C25 C27 C28 173.8(3) . . . . ?
O2 C25 C27 C32 179.2(3) . . . . ?
O1 C25 C27 C32 -2.6(5) . . . . ?
C32 C27 C28 C29 1.4(5) . . . . ?
C25 C27 C28 C29 -175.1(3) . . . . ?
C27 C28 C29 C30 -0.6(5) . . . . ?
C27 C28 C29 N11 178.6(3) . . . . ?
C28 C29 C30 C31 0.1(5) . . . . ?
N11 C29 C30 C31 -179.1(3) . . . . ?
C29 C30 C31 C32 -0.4(5) . . . . ?
C29 C30 C31 C26 176.7(3) . . . . ?
O4 C26 C31 C32 173.2(3) . . . . ?
O3 C26 C31 C32 -6.2(5) . . . . ?
O4 C26 C31 C30 -3.9(5) . . . . ?
O3 C26 C31 C30 176.7(3) . . . . ?
C30 C31 C32 C27 1.3(5) . . . . ?
C26 C31 C32 C27 -175.9(3) . . . . ?
C28 C27 C32 C31 -1.8(5) . . . . ?
C25 C27 C32 C31 174.7(3) . . . . ?
N3 C1 N1 C2 -0.6(4) . . . . ?
N3 C1 N1 Co1 -173.2(2) . . . . ?
N2 C2 N1 C1 0.5(4) . . . . ?
N2 C2 N1 Co1 172.9(2) . . . . ?
N1 C2 N2 N3 -0.2(4) . . . . ?
N1 C1 N3 N2 0.5(4) . . . . ?
N1 C1 N3 C7 179.7(3) . . . . ?
C2 N2 N3 C1 -0.2(4) . . . . ?
C2 N2 N3 C7 -179.4(3) . . . . ?
C12 C7 N3 C1 169.3(4) . . . . ?
C8 C7 N3 C1 -11.1(6) . . . . ?
C12 C7 N3 N2 -11.6(5) . . . . ?
C8 C7 N3 N2 168.0(3) . . . . ?
N6 C4 N4 C3 -0.8(5) . . . . ?
N6 C4 N4 Co1 179.2(2) . . . 1_566 ?
N5 C3 N4 C4 -0.4(6) . . . . ?
N5 C3 N4 Co1 179.6(4) . . . 1_566 ?
N4 C3 N5 N6 1.4(7) . . . . ?
N4 C4 N6 N5 1.7(5) . . . . ?
N4 C4 N6 C16 179.3(4) . . . . ?
C3 N5 N6 C4 -1.8(6) . . . . ?
C3 N5 N6 C16 -179.6(4) . . . . ?
C15 C16 N6 C4 -25.2(6) . . . . ?
C17 C16 N6 C4 155.1(4) . . . . ?
C15 C16 N6 N5 152.2(4) . . . . ?
C17 C16 N6 N5 -27.6(7) . . . . ?
N8 C6 N7 C5 10.6(19) . . . . ?
N9 C5 N7 C6 1(2) . . . . ?
N7 C6 N8 N9 -22.1(19) . . . . ?
N7' C6' N8 N9' -11.0(14) . . . . ?
N7 C5 N9 N8 -11.9(16) . . . . ?
N7 C5 N9 C19 -178.3(16) . . . . ?
C6 N8 N9 C5 25(2) . . . . ?
C6 N8 N9 C19 -166.1(14) . . . . ?
C20 C19 N9 C5 36(2) . . . . ?
C24 C19 N9 C5 -127(2) . . . . ?
C20 C19 N9 N8 -128.7(13) . . . . ?
C24 C19 N9 N8 68.7(18) . . . . ?
C9 C10 N10 C22 22.4(7) . . . . ?
C11 C10 N10 C22 -158.9(4) . . . . ?
C9 C10 N10 C13 -158.6(4) . . . . ?
C11 C10 N10 C13 20.1(7) . . . . ?
C21 C22 N10 C10 -127.0(5) . . . . ?
C23 C22 N10 C10 53.9(6) . . . . ?
C21 C22 N10 C13 54.0(6) . . . . ?
C23 C22 N10 C13 -125.2(5) . . . . ?
C18 C13 N10 C10 49.6(7) . . . . ?
C14 C13 N10 C10 -131.2(4) . . . . ?
C18 C13 N10 C22 -131.4(5) . . . . ?
C14 C13 N10 C22 47.9(6) . . . . ?
N8 C6' N7' C5' 6.0(12) . . . . ?
N8 C6' N7' O2W 140.3(9) . . . 2_557 ?
N9' C5' N7' C6' -1.0(14) . . . . ?
N9' C5' N7' O2W -135.8(10) . . . 2_557 ?
C6' N8 N9' C5' 11.1(14) . . . . ?
C6' N8 N9' C19 -177.4(9) . . . . ?
N7' C5' N9' N8 -5.4(12) . . . . ?
N7' C5' N9' C19 -174.6(10) . . . . ?
C20 C19 N9' N8 40.7(16) . . . . ?
C24 C19 N9' N8 -162.4(9) . . . . ?
C20 C19 N9' C5' -151.3(13) . . . . ?
C24 C19 N9' C5' 5.7(14) . . . . ?
O2 C25 O1 Co1 0.0(3) . . . . ?
C27 C25 O1 Co1 -178.1(3) . . . . ?
O1 C25 O2 Co1 0.0(3) . . . . ?
C27 C25 O2 Co1 178.1(3) . . . . ?
O3 C26 O4 Co1 -7.4(4) . . . 1_455 ?
C31 C26 O4 Co1 173.2(2) . . . 1_455 ?

_refine_diff_density_max         0.953
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.095
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.020 0.000 0.000 167 27 ' '
_platon_squeeze_details          
;
;

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

data_6
_database_code_depnum_ccdc_archive 'CCDC 1414123'
_audit_update_record             
;
2015-08-15 deposited with the CCDC.
2015-08-24 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         'C33 H28 Co N10 O6'
_chemical_formula_sum            'C33 H28 Co N10 O6'
_chemical_formula_weight         719.58

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

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1017(4)
_cell_length_b                   11.4199(5)
_cell_length_c                   15.8007(7)
_cell_angle_alpha                96.827(2)
_cell_angle_beta                 93.185(2)
_cell_angle_gamma                105.541(2)
_cell_volume                     1736.39(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5236
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.18

_exptl_crystal_description       clock
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             742
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.553
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8651
_exptl_absorpt_correction_T_max  0.9017
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9912
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.869
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6059
_reflns_number_gt                4991
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1438P)²+0.2380P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6059
_refine_ls_number_parameters     450
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.2025
_refine_ls_wR_factor_gt          0.1929
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.080
_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
C1 C 0.7535(5) 0.3824(4) 0.8789(3) 0.0510(10) Uani 1 1 d . . . . .
C2 C 0.7043(5) 0.3638(4) 0.7936(3) 0.0506(10) Uani 1 1 d . . . . .
H2 H 0.6900 0.4295 0.7685 0.061 Uiso 1 1 calc R U . . .
C3 C 0.6760(4) 0.2503(4) 0.7448(3) 0.0480(9) Uani 1 1 d . . . . .
H3 H 0.6421 0.2394 0.6876 0.058 Uiso 1 1 calc R U . . .
C4 C 0.6985(5) 0.1532(4) 0.7817(3) 0.0491(10) Uani 1 1 d . . . . .
C5 C 0.7502(6) 0.1694(4) 0.8663(3) 0.0694(14) Uani 1 1 d . . . . .
H5 H 0.7678 0.1041 0.8904 0.083 Uiso 1 1 calc R U . . .
C6 C 0.7756(6) 0.2833(5) 0.9148(3) 0.0713(15) Uani 1 1 d . . . . .
H6 H 0.8080 0.2937 0.9722 0.086 Uiso 1 1 calc R U . . .
C7 C 0.6676(4) 0.0083(3) 0.6473(2) 0.0421(8) Uani 1 1 d . . . . .
H7 H 0.6856 0.0659 0.6095 0.051 Uiso 1 1 calc R U . . .
C8 C 0.6159(7) -0.1542(4) 0.6997(3) 0.0785(17) Uani 1 1 d . . . . .
H8 H 0.5919 -0.2377 0.7038 0.094 Uiso 1 1 calc R U . . .
C9 C 0.7396(5) 0.5214(3) 1.0092(2) 0.0474(10) Uani 1 1 d . . . . .
C10 C 0.6321(5) 0.4353(4) 1.0370(3) 0.0620(12) Uani 1 1 d . . . . .
H10 H 0.5876 0.3635 1.0008 0.074 Uiso 1 1 calc R U . . .
C11 C 0.5905(5) 0.4556(4) 1.1183(3) 0.0529(10) Uani 1 1 d . . . . .
H11 H 0.5180 0.3974 1.1362 0.064 Uiso 1 1 calc R U . . .
C12 C 0.6551(4) 0.5600(3) 1.1723(2) 0.0404(8) Uani 1 1 d . . . . .
C13 C 0.7626(5) 0.6475(4) 1.1453(3) 0.0567(11) Uani 1 1 d . . . . .
H13 H 0.8063 0.7196 1.1815 0.068 Uiso 1 1 calc R U . . .
C14 C 0.8036(5) 0.6273(4) 1.0655(3) 0.0588(12) Uani 1 1 d . . . . .
H14 H 0.8763 0.6859 1.0482 0.071 Uiso 1 1 calc R U . . .
C15 C 0.6474(4) 0.6812(3) 1.3141(2) 0.0414(8) Uani 1 1 d . . . . .
H15 H 0.7078 0.7553 1.3057 0.050 Uiso 1 1 calc R U . . .
C16 C 0.5100(4) 0.5416(3) 1.3663(2) 0.0390(8) Uani 1 1 d . . . . .
H16 H 0.4542 0.5009 1.4046 0.047 Uiso 1 1 calc R U . . .
C17 C 0.8656(5) 0.6002(4) 0.8902(2) 0.0498(10) Uani 1 1 d . . . . .
C18 C 0.8215(7) 0.7005(6) 0.8778(5) 0.0904(19) Uani 1 1 d . . . . .
H18 H 0.7355 0.7061 0.8929 0.108 Uiso 1 1 calc R U . . .
C19 C 0.9084(12) 0.7936(7) 0.8419(6) 0.139(4) Uani 1 1 d . . . . .
H19 H 0.8814 0.8634 0.8334 0.167 Uiso 1 1 calc R U . . .
C20 C 1.0338(11) 0.7832(8) 0.8191(5) 0.133(4) Uani 1 1 d . . . . .
C21 C 1.0775(9) 0.6888(7) 0.8324(6) 0.131(4) Uani 1 1 d . . . . .
H21 H 1.1645 0.6853 0.8181 0.157 Uiso 1 1 calc R U . . .
C22 C 0.9959(6) 0.5967(5) 0.8670(3) 0.0738(14) Uani 1 1 d . . . . .
H22 H 1.0270 0.5291 0.8756 0.089 Uiso 1 1 calc R U . . .
C25 C 0.9540(3) -0.3270(3) 0.5659(2) 0.0329(7) Uani 1 1 d . . . . .
C26 C 1.0835(3) -0.2687(3) 0.5422(2) 0.0340(7) Uani 1 1 d . . . . .
H26 H 1.0963 -0.1979 0.5165 0.041 Uiso 1 1 calc R U . . .
C27 C 1.1935(3) -0.3172(3) 0.5573(2) 0.0325(7) Uani 1 1 d . . . . .
C28 C 1.1738(4) -0.4209(3) 0.5981(2) 0.0364(8) Uani 1 1 d . . . . .
H28 H 1.2480 -0.4525 0.6088 0.044 Uiso 1 1 calc R U . . .
C29 C 1.0451(4) -0.4788(3) 0.6234(2) 0.0370(8) Uani 1 1 d . . . . .
C30 C 0.9366(4) -0.4300(3) 0.6068(2) 0.0379(8) Uani 1 1 d . . . . .
H30 H 0.8502 -0.4671 0.6235 0.045 Uiso 1 1 calc R U . . .
C31 C 0.8311(3) -0.2821(3) 0.5434(2) 0.0363(8) Uani 1 1 d . . . . .
C32 C 1.3313(3) -0.2593(3) 0.5267(2) 0.0327(7) Uani 1 1 d . . . . .
C33 C 1.0257(4) -0.5924(4) 0.6662(3) 0.0492(10) Uani 1 1 d . . . . .
H33A H 1.0700 -0.5706 0.7234 0.074 Uiso 1 1 calc R U . . .
H33B H 1.0656 -0.6492 0.6343 0.074 Uiso 1 1 calc R U . . .
H33C H 0.9289 -0.6299 0.6681 0.074 Uiso 1 1 calc R U . . .
Co1 Co 0.61273(4) -0.22080(4) 0.50340(3) 0.0308(2) Uani 1 1 d . . . . .
N1 N 0.7825(5) 0.5015(3) 0.9264(2) 0.0637(11) Uani 1 1 d . . . . .
N2 N 0.6703(4) 0.0356(3) 0.7314(2) 0.0508(9) Uani 1 1 d . . . . .
N3 N 0.6325(6) -0.0713(4) 0.7656(3) 0.0850(16) Uani 1 1 d . . . . .
N4 N 0.6361(3) -0.1106(3) 0.62470(19) 0.0406(7) Uani 1 1 d . . . . .
N5 N 0.6111(3) 0.5805(3) 1.25658(19) 0.0383(7) Uani 1 1 d . . . . .
N6 N 0.5226(3) 0.4888(3) 1.2898(2) 0.0416(7) Uani 1 1 d . . . . .
N7 N 0.5857(3) 0.6614(3) 1.38454(19) 0.0379(7) Uani 1 1 d . . . . .
N8 N 1.1510(11) 0.8801(11) 0.7959(8) 0.143(3) Uani 0.682(7) 1 d D . P A 1
N9 N 1.1229(11) 0.9387(12) 0.7315(9) 0.143(3) Uani 0.682(7) 1 d D . P A 1
C23 C 1.2472(13) 1.0214(13) 0.7198(10) 0.143(3) Uani 0.682(7) 1 d D . P A 1
H23A H 1.2638 1.0723 0.6775 0.171 Uiso 0.682(7) 1 calc R U P A 1
N10 N 1.3323(11) 1.0132(11) 0.7782(8) 0.143(3) Uani 0.682(7) 1 d D . P A 1
C24 C 1.2745(13) 0.9215(12) 0.8285(9) 0.143(3) Uani 0.682(7) 1 d D . P A 1
H24A H 1.3169 0.8974 0.8746 0.171 Uiso 0.682(7) 1 calc R U P A 1
N8' N 1.0362(12) 0.8923(11) 0.7520(8) 0.062(2) Uani 0.318(7) 1 d D . P A 2
N9' N 1.1751(13) 0.9295(13) 0.7279(9) 0.062(2) Uani 0.318(7) 1 d D . P A 2
C23' C 1.1631(15) 1.0192(13) 0.6780(9) 0.062(2) Uani 0.318(7) 1 d D . P A 2
H23B H 1.2319 1.0586 0.6461 0.074 Uiso 0.318(7) 1 calc R U P A 2
N10' N 1.0393(12) 1.0418(11) 0.6819(8) 0.062(2) Uani 0.318(7) 1 d D . P A 2
C24' C 0.9585(14) 0.9603(12) 0.7219(9) 0.062(2) Uani 0.318(7) 1 d D . P A 2
H24B H 0.8655 0.9513 0.7283 0.074 Uiso 0.318(7) 1 calc R U P A 2
O1 O 0.8434(3) -0.1931(3) 0.50155(19) 0.0473(7) Uani 1 1 d . . . . .
O2 O 0.7148(2) -0.3361(2) 0.56454(17) 0.0423(6) Uani 1 1 d . . . . .
O3 O 1.3502(3) -0.1600(3) 0.4979(2) 0.0521(7) Uani 1 1 d . . . . .
O4 O 1.4224(2) -0.3159(2) 0.53159(18) 0.0416(6) Uani 1 1 d . . . . .
O5 O 0.6352(3) -0.0725(3) 0.43533(18) 0.0515(7) Uani 1 1 d . . . . .
H5A H 0.5571 -0.0594 0.4258 0.077 Uiso 1 1 d R U . . .
H5B H 0.6903 -0.0092 0.4645 0.077 Uiso 1 1 d R U . . .
O6 O 0.0289(8) 0.9489(7) 0.4015(5) 0.173(3) Uani 1 1 d . . . . .
H6A H -0.0534 0.9075 0.3843 0.259 Uiso 1 1 d R U . . .
H6B H 0.0325 1.0246 0.4115 0.259 Uiso 1 1 d 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
C1 C2 1.382(6) . ?
C1 C6 1.388(6) . ?
C1 N1 1.421(5) . ?
C2 C3 1.376(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(6) . ?
C4 N2 1.426(5) . ?
C5 C6 1.380(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N4 1.309(5) . ?
C7 N2 1.325(5) . ?
C7 H7 0.9300 . ?
C8 N3 1.293(6) . ?
C8 N4 1.344(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.386(6) . ?
C9 C14 1.390(6) . ?
C9 N1 1.413(5) . ?
C10 C11 1.388(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.361(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(5) . ?
C12 N5 1.440(4) . ?
C13 C14 1.361(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 N7 1.320(5) . ?
C15 N5 1.331(5) . ?
C15 H15 0.9300 . ?
C16 N6 1.313(5) . ?
C16 N7 1.364(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.365(7) . ?
C17 C22 1.396(7) . ?
C17 N1 1.416(5) . ?
C18 C19 1.386(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.303(14) . ?
C20 N8 1.485(11) . ?
C20 N8' 1.726(14) . ?
C21 C22 1.344(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C25 C30 1.383(5) . ?
C25 C26 1.394(5) . ?
C25 C31 1.506(5) . ?
C26 C27 1.389(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.388(5) . ?
C27 C32 1.505(4) . ?
C28 C29 1.395(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.383(5) . ?
C29 C33 1.506(5) . ?
C30 H30 0.9300 . ?
C31 O2 1.256(4) . ?
C31 O1 1.260(4) . ?
C32 O3 1.244(4) . ?
C32 O4 1.262(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
Co1 O4 2.041(2) 1_455 ?
Co1 O5 2.081(3) . ?
Co1 N4 2.128(3) . ?
Co1 N7 2.135(3) 1_544 ?
Co1 O2 2.156(2) . ?
Co1 O1 2.269(2) . ?
N2 N3 1.363(5) . ?
N5 N6 1.361(4) . ?
N7 Co1 2.135(3) 1_566 ?
N8 C24 1.264(13) . ?
N8 N9 1.339(12) . ?
N9 C23 1.392(12) . ?
C23 N10 1.255(14) . ?
C23 H23A 0.9300 . ?
N10 C24 1.411(11) . ?
C24 H24A 0.9300 . ?
N8' C24' 1.348(15) . ?
N8' N9' 1.440(13) . ?
N9' C23' 1.390(15) . ?
C23' N10' 1.346(15) . ?
C23' H23B 0.9300 . ?
N10' C24' 1.312(13) . ?
N10' O6 1.481(14) 2_676 ?
C24' H24B 0.9300 . ?
O4 Co1 2.041(2) 1_655 ?
O5 H5A 0.8500 . ?
O5 H5B 0.8500 . ?
O6 N10' 1.481(14) 2_676 ?
O6 H6A 0.8500 . ?
O6 H6B 0.8500 . ?

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
C2 C1 C6 118.2(4) . . ?
C2 C1 N1 119.6(4) . . ?
C6 C1 N1 122.1(4) . . ?
C3 C2 C1 121.7(4) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 N2 119.5(4) . . ?
C5 C4 N2 119.9(4) . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
N4 C7 N2 110.9(3) . . ?
N4 C7 H7 124.6 . . ?
N2 C7 H7 124.6 . . ?
N3 C8 N4 114.9(4) . . ?
N3 C8 H8 122.6 . . ?
N4 C8 H8 122.6 . . ?
C10 C9 C14 117.8(4) . . ?
C10 C9 N1 120.8(4) . . ?
C14 C9 N1 121.4(4) . . ?
C9 C10 C11 120.5(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 N5 120.2(3) . . ?
C13 C12 N5 120.1(3) . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C9 121.8(4) . . ?
C13 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
N7 C15 N5 110.6(3) . . ?
N7 C15 H15 124.7 . . ?
N5 C15 H15 124.7 . . ?
N6 C16 N7 114.1(3) . . ?
N6 C16 H16 122.9 . . ?
N7 C16 H16 122.9 . . ?
C18 C17 C22 118.7(4) . . ?
C18 C17 N1 121.4(4) . . ?
C22 C17 N1 119.9(4) . . ?
C17 C18 C19 118.1(6) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
C20 C19 C18 120.1(7) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 122.0(6) . . ?
C21 C20 N8 108.5(10) . . ?
C19 C20 N8 128.1(9) . . ?
C21 C20 N8' 144.7(7) . . ?
C19 C20 N8' 88.9(8) . . ?
C20 C21 C22 119.5(7) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C17 121.5(6) . . ?
C21 C22 H22 119.2 . . ?
C17 C22 H22 119.2 . . ?
C30 C25 C26 120.1(3) . . ?
C30 C25 C31 119.6(3) . . ?
C26 C25 C31 120.3(3) . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 C32 120.8(3) . . ?
C26 C27 C32 119.7(3) . . ?
C27 C28 C29 121.4(3) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 118.2(3) . . ?
C30 C29 C33 121.3(3) . . ?
C28 C29 C33 120.4(3) . . ?
C29 C30 C25 121.3(3) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
O2 C31 O1 119.9(3) . . ?
O2 C31 C25 119.6(3) . . ?
O1 C31 C25 120.5(3) . . ?
O3 C32 O4 123.3(3) . . ?
O3 C32 C27 119.5(3) . . ?
O4 C32 C27 117.2(3) . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 Co1 O5 120.64(11) 1_455 . ?
O4 Co1 N4 88.29(11) 1_455 . ?
O5 Co1 N4 93.81(11) . . ?
O4 Co1 N7 89.85(11) 1_455 1_544 ?
O5 Co1 N7 88.74(11) . 1_544 ?
N4 Co1 N7 177.36(10) . 1_544 ?
O4 Co1 O2 92.96(10) 1_455 . ?
O5 Co1 O2 146.40(11) . . ?
N4 Co1 O2 87.42(11) . . ?
N7 Co1 O2 90.81(11) 1_544 . ?
O4 Co1 O1 151.72(10) 1_455 . ?
O5 Co1 O1 87.52(10) . . ?
N4 Co1 O1 92.71(11) . . ?
N7 Co1 O1 88.04(11) 1_544 . ?
O2 Co1 O1 58.89(9) . . ?
C9 N1 C17 120.4(3) . . ?
C9 N1 C1 122.2(3) . . ?
C17 N1 C1 117.3(3) . . ?
C7 N2 N3 108.3(3) . . ?
C7 N2 C4 128.8(3) . . ?
N3 N2 C4 122.8(3) . . ?
C8 N3 N2 103.1(4) . . ?
C7 N4 C8 102.7(3) . . ?
C7 N4 Co1 132.3(3) . . ?
C8 N4 Co1 124.9(3) . . ?
C15 N5 N6 109.4(3) . . ?
C15 N5 C12 129.4(3) . . ?
N6 N5 C12 121.1(3) . . ?
C16 N6 N5 103.0(3) . . ?
C15 N7 C16 102.9(3) . . ?
C15 N7 Co1 129.1(3) . 1_566 ?
C16 N7 Co1 127.7(2) . 1_566 ?
C24 N8 N9 112.8(10) . . ?
C24 N8 C20 131.1(10) . . ?
N9 N8 C20 116.0(11) . . ?
N8 N9 C23 105.8(11) . . ?
N10 C23 N9 105.7(11) . . ?
N10 C23 H23A 127.1 . . ?
N9 C23 H23A 127.1 . . ?
C23 N10 C24 112.3(11) . . ?
N8 C24 N10 103.2(11) . . ?
N8 C24 H24A 128.4 . . ?
N10 C24 H24A 128.4 . . ?
C24' N8' N9' 111.6(11) . . ?
C24' N8' C20 142.0(10) . . ?
N9' N8' C20 106.1(10) . . ?
C23' N9' N8' 99.7(11) . . ?
N10' C23' N9' 111.4(11) . . ?
N10' C23' H23B 124.3 . . ?
N9' C23' H23B 124.3 . . ?
C24' N10' C23' 109.8(12) . . ?
C24' N10' O6 111.4(11) . 2_676 ?
C23' N10' O6 115.0(10) . 2_676 ?
N10' C24' N8' 106.9(12) . . ?
N10' C24' H24B 126.6 . . ?
N8' C24' H24B 126.6 . . ?
C31 O1 Co1 88.0(2) . . ?
C31 O2 Co1 93.2(2) . . ?
C32 O4 Co1 114.5(2) . 1_655 ?
Co1 O5 H5A 109.5 . . ?
Co1 O5 H5B 109.3 . . ?
H5A O5 H5B 109.5 . . ?
N10' O6 H6A 57.6 2_676 . ?
N10' O6 H6B 82.8 2_676 . ?
H6A O6 H6B 109.5 . . ?

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
C6 C1 C2 C3 0.7(7) . . . . ?
N1 C1 C2 C3 179.4(4) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C2 C3 C4 N2 -179.6(4) . . . . ?
C3 C4 C5 C6 1.9(8) . . . . ?
N2 C4 C5 C6 -179.2(5) . . . . ?
C4 C5 C6 C1 -1.8(9) . . . . ?
C2 C1 C6 C5 0.6(8) . . . . ?
N1 C1 C6 C5 -178.1(5) . . . . ?
C14 C9 C10 C11 0.2(7) . . . . ?
N1 C9 C10 C11 -180.0(4) . . . . ?
C9 C10 C11 C12 -0.3(8) . . . . ?
C10 C11 C12 C13 0.6(7) . . . . ?
C10 C11 C12 N5 179.9(4) . . . . ?
C11 C12 C13 C14 -0.8(7) . . . . ?
N5 C12 C13 C14 179.9(4) . . . . ?
C12 C13 C14 C9 0.7(8) . . . . ?
C10 C9 C14 C13 -0.4(7) . . . . ?
N1 C9 C14 C13 179.7(5) . . . . ?
C22 C17 C18 C19 0.5(9) . . . . ?
N1 C17 C18 C19 -180.0(6) . . . . ?
C17 C18 C19 C20 0.8(13) . . . . ?
C18 C19 C20 C21 -2.2(15) . . . . ?
C18 C19 C20 N8 -167.2(9) . . . . ?
C18 C19 C20 N8' 159.7(9) . . . . ?
C19 C20 C21 C22 2.2(14) . . . . ?
N8 C20 C21 C22 169.8(8) . . . . ?
N8' C20 C21 C22 -145.3(12) . . . . ?
C20 C21 C22 C17 -0.9(11) . . . . ?
C18 C17 C22 C21 -0.4(8) . . . . ?
N1 C17 C22 C21 180.0(6) . . . . ?
C30 C25 C26 C27 2.2(5) . . . . ?
C31 C25 C26 C27 -174.8(3) . . . . ?
C25 C26 C27 C28 -1.9(5) . . . . ?
C25 C26 C27 C32 176.1(3) . . . . ?
C26 C27 C28 C29 0.9(5) . . . . ?
C32 C27 C28 C29 -177.1(3) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C27 C28 C29 C33 179.0(4) . . . . ?
C28 C29 C30 C25 0.3(5) . . . . ?
C33 C29 C30 C25 -178.7(3) . . . . ?
C26 C25 C30 C29 -1.4(5) . . . . ?
C31 C25 C30 C29 175.7(3) . . . . ?
C30 C25 C31 O2 2.3(5) . . . . ?
C26 C25 C31 O2 179.4(3) . . . . ?
C30 C25 C31 O1 -175.6(3) . . . . ?
C26 C25 C31 O1 1.4(5) . . . . ?
C28 C27 C32 O3 -173.1(3) . . . . ?
C26 C27 C32 O3 8.9(5) . . . . ?
C28 C27 C32 O4 7.2(5) . . . . ?
C26 C27 C32 O4 -170.7(3) . . . . ?
C10 C9 N1 C17 163.5(5) . . . . ?
C14 C9 N1 C17 -16.6(7) . . . . ?
C10 C9 N1 C1 -21.0(7) . . . . ?
C14 C9 N1 C1 158.8(5) . . . . ?
C18 C17 N1 C9 -59.6(7) . . . . ?
C22 C17 N1 C9 119.9(5) . . . . ?
C18 C17 N1 C1 124.8(6) . . . . ?
C22 C17 N1 C1 -55.7(6) . . . . ?
C2 C1 N1 C9 134.3(5) . . . . ?
C6 C1 N1 C9 -47.0(7) . . . . ?
C2 C1 N1 C17 -50.2(6) . . . . ?
C6 C1 N1 C17 128.5(5) . . . . ?
N4 C7 N2 N3 -2.8(5) . . . . ?
N4 C7 N2 C4 -179.3(4) . . . . ?
C3 C4 N2 C7 24.7(7) . . . . ?
C5 C4 N2 C7 -154.1(5) . . . . ?
C3 C4 N2 N3 -151.3(5) . . . . ?
C5 C4 N2 N3 29.8(7) . . . . ?
N4 C8 N3 N2 -1.7(7) . . . . ?
C7 N2 N3 C8 2.7(6) . . . . ?
C4 N2 N3 C8 179.4(5) . . . . ?
N2 C7 N4 C8 1.7(5) . . . . ?
N2 C7 N4 Co1 -180.0(3) . . . . ?
N3 C8 N4 C7 0.1(7) . . . . ?
N3 C8 N4 Co1 -178.4(4) . . . . ?
N7 C15 N5 N6 -0.6(4) . . . . ?
N7 C15 N5 C12 -178.6(3) . . . . ?
C11 C12 N5 C15 -170.4(4) . . . . ?
C13 C12 N5 C15 8.8(6) . . . . ?
C11 C12 N5 N6 11.8(6) . . . . ?
C13 C12 N5 N6 -169.0(4) . . . . ?
N7 C16 N6 N5 -0.5(4) . . . . ?
C15 N5 N6 C16 0.7(4) . . . . ?
C12 N5 N6 C16 178.9(3) . . . . ?
N5 C15 N7 C16 0.3(4) . . . . ?
N5 C15 N7 Co1 174.3(2) . . . 1_566 ?
N6 C16 N7 C15 0.2(4) . . . . ?
N6 C16 N7 Co1 -174.0(2) . . . 1_566 ?
C21 C20 N8 C24 -45.5(19) . . . . ?
C19 C20 N8 C24 121.2(18) . . . . ?
C21 C20 N8 N9 137.5(12) . . . . ?
C19 C20 N8 N9 -55.8(17) . . . . ?
C24 N8 N9 C23 4.1(19) . . . . ?
C20 N8 N9 C23 -178.3(12) . . . . ?
N8 N9 C23 N10 -4.5(18) . . . . ?
N9 C23 N10 C24 3(2) . . . . ?
N9 N8 C24 N10 -2.0(18) . . . . ?
C20 N8 C24 N10 -179.1(13) . . . . ?
C23 N10 C24 N8 -1(2) . . . . ?
C21 C20 N8' C24' 148.2(19) . . . . ?
C19 C20 N8' C24' -4.7(19) . . . . ?
C21 C20 N8' N9' -40(2) . . . . ?
C19 C20 N8' N9' 167.0(11) . . . . ?
C24' N8' N9' C23' -3.1(16) . . . . ?
C20 N8' N9' C23' -177.6(10) . . . . ?
N8' N9' C23' N10' 7.0(16) . . . . ?
N9' C23' N10' C24' -8.9(19) . . . . ?
N9' C23' N10' O6 -135.4(12) . . . 2_676 ?
C23' N10' C24' N8' 6.4(18) . . . . ?
O6 N10' C24' N8' 134.9(12) 2_676 . . . ?
N9' N8' C24' N10' -1.8(17) . . . . ?
C20 N8' C24' N10' 169.6(14) . . . . ?
O2 C31 O1 Co1 -0.7(3) . . . . ?
C25 C31 O1 Co1 177.3(3) . . . . ?
O1 C31 O2 Co1 0.7(4) . . . . ?
C25 C31 O2 Co1 -177.3(3) . . . . ?
O3 C32 O4 Co1 7.9(5) . . . 1_655 ?
C27 C32 O4 Co1 -172.5(2) . . . 1_655 ?

_refine_diff_density_max         0.964
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.091
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.012 0.000 0.000 157 30 ' '
_platon_squeeze_details          
;
;

