# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1882631'
_audit_update_record             
;
2018-12-03 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H92 Co5 N10 O28'
_chemical_formula_weight         2056.38

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   14.7342(5)
_cell_length_b                   12.3434(4)
_cell_length_c                   25.1181(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.2750(10)
_cell_angle_gamma                90
_cell_volume                     4446.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.42

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             2122
_exptl_transmission_factor_min   0.6637
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.001
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS(Bruker 2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90092
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.177
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10270
_reflns_number_gt                8144
_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 D8 VENTURE'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        "'Bruker SAINT"
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+3.4432P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10270
_refine_ls_number_parameters     713
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.83878(2) 0.07635(2) 0.57166(2) 0.02129(8) Uani 1 1 d . . . . .
Co2 Co 1.0000 0.0000 0.5000 0.01798(9) Uani 1 2 d S . P . .
Co3 Co 0.99393(2) 1.12528(2) 0.39322(2) 0.02133(8) Uani 1 1 d . . . . .
O1 O 0.23882(10) 0.05389(12) 0.42669(7) 0.0283(3) Uani 1 1 d . . . . .
O2 O 0.12532(12) 0.17162(16) 0.39364(9) 0.0476(5) Uani 1 1 d . . . . .
O3 O 0.75281(11) 0.17154(14) 0.52320(7) 0.0328(4) Uani 1 1 d . . . . .
O4 O 0.85635(11) 0.27465(15) 0.49454(8) 0.0401(4) Uani 1 1 d . . . . .
O5 O 0.85847(10) 1.00113(13) 0.46644(6) 0.0283(3) Uani 1 1 d . . . . .
O6 O 0.85781(10) 1.09501(13) 0.39037(6) 0.0291(4) Uani 1 1 d . . . . .
O7 O 0.50718(12) 1.34018(15) 0.16750(8) 0.0410(4) Uani 1 1 d . . . . .
O8 O 0.35242(11) 1.34287(14) 0.14262(7) 0.0345(4) Uani 1 1 d . . . . .
O9 O 0.99118(13) -0.17160(13) 0.52024(7) 0.0248(3) Uani 1 1 d . . . . .
H9A H 1.032(2) -0.200(3) 0.5114(12) 0.046(9) Uiso 1 1 d . . . . .
H9B H 0.945(2) -0.204(3) 0.5076(13) 0.053(10) Uiso 1 1 d . . . . .
O10 O 0.96668(10) 0.02897(12) 0.57302(6) 0.0195(3) Uani 1 1 d . . . . .
H10 H 0.996(2) 0.068(2) 0.5918(11) 0.032(8) Uiso 1 1 d . . . . .
O11 O 0.97607(16) 1.05908(18) 0.31479(8) 0.0392(4) Uani 1 1 d . . . . .
H11A H 0.976(2) 0.996(3) 0.3199(14) 0.057(11) Uiso 1 1 d . . . . .
H11B H 0.930(3) 1.075(3) 0.2957(15) 0.062(12) Uiso 1 1 d . . . . .
O12 O 0.95771(13) 1.28235(14) 0.36337(8) 0.0412(4) Uani 1 1 d . . . . .
N1 N 0.46803(12) 0.41710(14) 0.34060(7) 0.0231(4) Uani 1 1 d . . . . .
N2 N 0.42943(11) 1.01310(14) 0.34370(7) 0.0208(4) Uani 1 1 d . . . . .
N3 N 0.9730(2) 1.4619(2) 0.37410(13) 0.0725(9) Uani 1 1 d . U . . .
C1 C 0.77495(15) 0.24428(18) 0.49320(9) 0.0279(5) Uani 1 1 d . . . . .
C2 C 0.69506(15) 0.29454(17) 0.45260(9) 0.0246(4) Uani 1 1 d . . . . .
C3 C 0.71228(16) 0.37400(19) 0.41620(10) 0.0298(5) Uani 1 1 d . . . . .
H3 H 0.774(2) 0.393(2) 0.4193(11) 0.040(7) Uiso 1 1 d . . . . .
C4 C 0.64117(16) 0.42065(19) 0.37733(10) 0.0292(5) Uani 1 1 d . . . . .
H4 H 0.6516(17) 0.475(2) 0.3525(10) 0.028(6) Uiso 1 1 d . . . . .
C5 C 0.55068(15) 0.38484(16) 0.37517(9) 0.0226(4) Uani 1 1 d . . . . .
C6 C 0.53168(14) 0.30324(16) 0.41061(8) 0.0210(4) Uani 1 1 d . . . . .
C7 C 0.60453(15) 0.25891(17) 0.44963(9) 0.0229(4) Uani 1 1 d . . . . .
H7 H 0.5892(15) 0.2067(18) 0.4741(9) 0.018(5) Uiso 1 1 d . . . . .
C8 C 0.43195(14) 0.28412(16) 0.39532(8) 0.0206(4) Uani 1 1 d . . . . .
C9 C 0.39587(15) 0.35799(16) 0.35254(9) 0.0223(4) Uani 1 1 d . . . . .
C10 C 0.30106(16) 0.36541(19) 0.32910(10) 0.0295(5) Uani 1 1 d . . . . .
H10A H 0.2766(17) 0.418(2) 0.3020(10) 0.029(6) Uiso 1 1 d . . . . .
C11 C 0.24247(16) 0.29615(19) 0.34831(10) 0.0295(5) Uani 1 1 d . . . . .
H11 H 0.174(2) 0.297(2) 0.3333(11) 0.044(8) Uiso 1 1 d . . . . .
C12 C 0.27664(15) 0.21843(17) 0.38876(9) 0.0239(4) Uani 1 1 d . . . . .
C13 C 0.37149(14) 0.21223(17) 0.41222(9) 0.0217(4) Uani 1 1 d . . . . .
H13 H 0.3934(15) 0.1591(19) 0.4406(9) 0.018(5) Uiso 1 1 d . . . . .
C14 C 0.45805(17) 0.49865(18) 0.29819(9) 0.0265(5) Uani 1 1 d . . . . .
H14A H 0.5164(18) 0.504(2) 0.2863(10) 0.030(7) Uiso 1 1 d . . . . .
H14B H 0.4132(18) 0.472(2) 0.2679(10) 0.029(6) Uiso 1 1 d . . . . .
C15 C 0.43199(14) 0.61030(17) 0.31505(9) 0.0231(4) Uani 1 1 d . . . . .
C16 C 0.42937(19) 0.69537(19) 0.27862(10) 0.0334(5) Uani 1 1 d . . . . .
H16 H 0.4441(19) 0.683(2) 0.2455(12) 0.040(8) Uiso 1 1 d . . . . .
C17 C 0.40772(19) 0.79871(19) 0.29239(10) 0.0330(5) Uani 1 1 d . . . . .
H17 H 0.4098(19) 0.853(2) 0.2694(11) 0.038(7) Uiso 1 1 d . . . . .
C18 C 0.38730(14) 0.82057(17) 0.34228(9) 0.0218(4) Uani 1 1 d . . . . .
C19 C 0.38832(17) 0.73570(19) 0.37847(9) 0.0293(5) Uani 1 1 d . . . . .
H19 H 0.3710(18) 0.752(2) 0.4128(11) 0.038(7) Uiso 1 1 d . . . . .
C20 C 0.41047(18) 0.63155(19) 0.36469(10) 0.0303(5) Uani 1 1 d . . . . .
H20 H 0.4165(18) 0.578(2) 0.3920(11) 0.036(7) Uiso 1 1 d . . . . .
C21 C 0.36328(15) 0.93452(17) 0.35653(10) 0.0233(4) Uani 1 1 d . . . . .
H21A H 0.3036(17) 0.9561(19) 0.3363(10) 0.023(6) Uiso 1 1 d . . . . .
H21B H 0.3616(17) 0.9410(19) 0.3940(11) 0.025(6) Uiso 1 1 d . . . . .
C22 C 0.52317(13) 1.01254(16) 0.36905(8) 0.0204(4) Uani 1 1 d . . . . .
C23 C 0.56889(15) 0.95771(18) 0.41599(9) 0.0258(5) Uani 1 1 d . . . . .
H23 H 0.5371(18) 0.914(2) 0.4346(10) 0.028(6) Uiso 1 1 d . . . . .
C24 C 0.66449(15) 0.97128(18) 0.43329(9) 0.0255(5) Uani 1 1 d . . . . .
H24 H 0.6978(17) 0.9379(19) 0.4663(10) 0.027(6) Uiso 1 1 d . . . . .
C25 C 0.71405(14) 1.03639(17) 0.40409(8) 0.0208(4) Uani 1 1 d . . . . .
C26 C 0.66740(14) 1.09272(17) 0.35794(9) 0.0214(4) Uani 1 1 d . . . . .
H26 H 0.7021(15) 1.1382(17) 0.3380(9) 0.014(5) Uiso 1 1 d . . . . .
C27 C 0.57127(14) 1.08255(16) 0.34065(8) 0.0195(4) Uani 1 1 d . . . . .
C28 C 0.41552(14) 1.08272(16) 0.29927(8) 0.0201(4) Uani 1 1 d . . . . .
C29 C 0.50169(14) 1.12946(16) 0.29625(8) 0.0206(4) Uani 1 1 d . . . . .
C30 C 0.50549(15) 1.20426(17) 0.25556(8) 0.0224(4) Uani 1 1 d . . . . .
H30 H 0.5621(17) 1.237(2) 0.2524(10) 0.026(6) Uiso 1 1 d . . . . .
C31 C 0.42397(15) 1.23223(17) 0.21777(9) 0.0237(4) Uani 1 1 d . . . . .
C32 C 0.33897(15) 1.18485(18) 0.22165(9) 0.0274(5) Uani 1 1 d . . . . .
H32 H 0.2817(17) 1.2055(19) 0.1959(10) 0.026(6) Uiso 1 1 d . . . . .
C33 C 0.33347(15) 1.11041(18) 0.26175(9) 0.0251(5) Uani 1 1 d . . . . .
H33 H 0.2739(17) 1.0798(19) 0.2646(10) 0.025(6) Uiso 1 1 d . . . . .
C34 C 0.81768(14) 1.04492(17) 0.42168(8) 0.0208(4) Uani 1 1 d . . . . .
C35 C 0.42850(15) 1.31086(17) 0.17281(9) 0.0263(5) Uani 1 1 d . . . . .
C36 C 0.9648(3) 1.3633(3) 0.39065(15) 0.0559(8) Uani 1 1 d . U . . .
H36 H 0.963(3) 1.361(4) 0.431(2) 0.128(18) Uiso 1 1 d . . . . .
C37 C 0.9828(5) 1.4768(5) 0.3186(2) 0.151(2) Uani 1 1 d . U . . .
H37A H 0.9847 1.4074 0.3017 0.226 Uiso 1 1 calc R U . . .
H37B H 1.0394 1.5155 0.3189 0.226 Uiso 1 1 calc R U . . .
H37C H 0.9306 1.5174 0.2983 0.226 Uiso 1 1 calc R U . . .
C38 C 0.9827(6) 1.5565(4) 0.4096(3) 0.152(3) Uani 1 1 d . U . . .
H38A H 0.9333 1.6068 0.3955 0.228 Uiso 1 1 calc R U . . .
H38B H 1.0417 1.5907 0.4108 0.228 Uiso 1 1 calc R U . . .
H38C H 0.9796 1.5346 0.4458 0.228 Uiso 1 1 calc R U . . .
C45 C 0.20849(15) 0.14202(18) 0.40446(9) 0.0242(4) Uani 1 1 d . . . . .
O13 O 0.8309(2) 0.1176(2) 0.23392(10) 0.0756(8) Uani 1 1 d . . . . .
N4 N 0.7635(2) 0.2819(2) 0.21663(13) 0.0661(8) Uani 1 1 d . U . . .
C39 C 0.8059(3) 0.2052(3) 0.24916(15) 0.0634(9) Uani 1 1 d . U . . .
H39 H 0.812(3) 0.229(3) 0.2920(17) 0.090(13) Uiso 1 1 d . . . . .
C40 C 0.7363(3) 0.3841(4) 0.2364(2) 0.1052(16) Uani 1 1 d . U . . .
H40A H 0.7575 0.3870 0.2754 0.158 Uiso 1 1 calc R U . . .
H40B H 0.6696 0.3906 0.2265 0.158 Uiso 1 1 calc R U . . .
H40C H 0.7637 0.4424 0.2202 0.158 Uiso 1 1 calc R U . . .
C41 C 0.7406(5) 0.2685(5) 0.1591(2) 0.127(2) Uani 1 1 d . U . . .
H41A H 0.7950 0.2813 0.1451 0.191 Uiso 1 1 calc R U . . .
H41B H 0.6927 0.3192 0.1430 0.191 Uiso 1 1 calc R U . . .
H41C H 0.7187 0.1960 0.1503 0.191 Uiso 1 1 calc R U . . .
O14 O 0.8513(3) 0.6881(3) 0.48860(18) 0.1297(15) Uani 1 1 d . U . . .
N5 N 0.7179(3) 0.6145(4) 0.49567(18) 0.0933(12) Uani 1 1 d . U . . .
C42 C 0.7801(5) 0.6729(6) 0.4849(3) 0.140(2) Uani 1 1 d . U . . .
H42 H 0.7491 0.7292 0.4637 0.168 Uiso 1 1 calc R U . . .
C43 C 0.6223(5) 0.6318(7) 0.4702(3) 0.203(3) Uani 1 1 d . U . . .
H43A H 0.5847 0.5794 0.4835 0.304 Uiso 1 1 calc R U . . .
H43B H 0.6043 0.7034 0.4787 0.304 Uiso 1 1 calc R U . . .
H43C H 0.6133 0.6244 0.4313 0.304 Uiso 1 1 calc R U . . .
C44 C 0.7345(7) 0.5360(6) 0.5341(3) 0.183(3) Uani 1 1 d . U . . .
H44A H 0.6769 0.5011 0.5357 0.275 Uiso 1 1 calc R U . . .
H44B H 0.7765 0.4835 0.5249 0.275 Uiso 1 1 calc R U . . .
H44C H 0.7619 0.5673 0.5691 0.275 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 1.9385(15) . ?
Co1 O10 1.9660(14) . ?
Co1 O1 1.9787(15) 3_656 ?
Co1 O8 2.0117(16) 4_676 ?
Co2 O10 2.0362(15) . ?
Co2 O10 2.0362(15) 3_756 ?
Co2 O5 2.0621(14) 3_766 ?
Co2 O5 2.0621(14) 1_545 ?
Co2 O9 2.1891(16) 3_756 ?
Co2 O9 2.1891(16) . ?
Co3 O2 2.0163(17) 1_665 ?
Co3 O6 2.0251(15) . ?
Co3 O11 2.0929(19) . ?
Co3 O12 2.1028(17) . ?
Co3 O10 2.1107(15) 3_766 ?
Co3 O9 2.2093(17) 3_766 ?
O1 C45 1.257(3) . ?
O1 Co1 1.9787(15) 3_656 ?
O2 C45 1.248(3) . ?
O2 Co3 2.0163(17) 1_445 ?
O3 C1 1.262(3) . ?
O4 C1 1.250(3) . ?
O5 C34 1.268(2) . ?
O5 Co2 2.0621(14) 1_565 ?
O6 C34 1.251(3) . ?
O7 C35 1.251(3) . ?
O8 C35 1.264(3) . ?
O8 Co1 2.0118(16) 4_575 ?
O9 Co3 2.2094(17) 3_766 ?
O9 H9A 0.78(3) . ?
O9 H9B 0.79(4) . ?
O10 Co3 2.1108(15) 3_766 ?
O10 H10 0.74(3) . ?
O11 H11A 0.79(4) . ?
O11 H11B 0.76(4) . ?
O12 C36 1.203(4) . ?
N1 C9 1.378(3) . ?
N1 C5 1.382(3) . ?
N1 C14 1.448(3) . ?
N2 C22 1.382(2) . ?
N2 C28 1.386(3) . ?
N2 C21 1.463(3) . ?
N3 C36 1.300(4) . ?
N3 C37 1.446(6) . ?
N3 C38 1.456(6) . ?
C1 C2 1.503(3) . ?
C2 C7 1.390(3) . ?
C2 C3 1.403(3) . ?
C3 C4 1.383(3) . ?
C3 H3 0.92(3) . ?
C4 C5 1.394(3) . ?
C4 H4 0.95(3) . ?
C5 C6 1.414(3) . ?
C6 C7 1.389(3) . ?
C6 C8 1.450(3) . ?
C7 H7 0.95(2) . ?
C8 C13 1.391(3) . ?
C8 C9 1.416(3) . ?
C9 C10 1.389(3) . ?
C10 C11 1.378(3) . ?
C10 H10A 0.95(3) . ?
C11 C12 1.404(3) . ?
C11 H11 0.99(3) . ?
C12 C13 1.389(3) . ?
C12 C45 1.495(3) . ?
C13 H13 0.97(2) . ?
C14 C15 1.517(3) . ?
C14 H14A 0.98(3) . ?
C14 H14B 0.94(3) . ?
C15 C20 1.380(3) . ?
C15 C16 1.388(3) . ?
C16 C17 1.378(3) . ?
C16 H16 0.92(3) . ?
C17 C18 1.381(3) . ?
C17 H17 0.89(3) . ?
C18 C19 1.385(3) . ?
C18 C21 1.513(3) . ?
C19 C20 1.390(3) . ?
C19 H19 0.98(3) . ?
C20 H20 0.94(3) . ?
C21 H21A 0.95(2) . ?
C21 H21B 0.95(3) . ?
C22 C23 1.392(3) . ?
C22 C27 1.411(3) . ?
C23 C24 1.386(3) . ?
C23 H23 0.91(3) . ?
C24 C25 1.401(3) . ?
C24 H24 0.95(3) . ?
C25 C26 1.391(3) . ?
C25 C34 1.493(3) . ?
C26 C27 1.389(3) . ?
C26 H26 0.97(2) . ?
C27 C29 1.451(3) . ?
C28 C33 1.394(3) . ?
C28 C29 1.412(3) . ?
C29 C30 1.388(3) . ?
C30 C31 1.393(3) . ?
C30 H30 0.95(3) . ?
C31 C32 1.406(3) . ?
C31 C35 1.502(3) . ?
C32 C33 1.379(3) . ?
C32 H32 0.97(2) . ?
C33 H33 0.97(2) . ?
C36 H36 1.01(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
O13 C39 1.232(4) . ?
N4 C39 1.312(4) . ?
N4 C41 1.415(6) . ?
N4 C40 1.445(5) . ?
C39 H39 1.10(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
O14 C42 1.048(6) . ?
N5 C42 1.244(7) . ?
N5 C44 1.351(8) . ?
N5 C43 1.423(8) . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O10 132.59(7) . . ?
O3 Co1 O1 102.01(7) . 3_656 ?
O10 Co1 O1 108.31(6) . 3_656 ?
O3 Co1 O8 100.01(7) . 4_676 ?
O10 Co1 O8 103.40(7) . 4_676 ?
O1 Co1 O8 108.96(7) 3_656 4_676 ?
O10 Co2 O10 180.0 . 3_756 ?
O10 Co2 O5 93.63(6) . 3_766 ?
O10 Co2 O5 86.37(6) 3_756 3_766 ?
O10 Co2 O5 86.37(6) . 1_545 ?
O10 Co2 O5 93.63(6) 3_756 1_545 ?
O5 Co2 O5 180.0 3_766 1_545 ?
O10 Co2 O9 94.51(6) . 3_756 ?
O10 Co2 O9 85.49(6) 3_756 3_756 ?
O5 Co2 O9 89.60(6) 3_766 3_756 ?
O5 Co2 O9 90.40(6) 1_545 3_756 ?
O10 Co2 O9 85.49(6) . . ?
O10 Co2 O9 94.51(6) 3_756 . ?
O5 Co2 O9 90.40(6) 3_766 . ?
O5 Co2 O9 89.60(6) 1_545 . ?
O9 Co2 O9 180.0 3_756 . ?
O2 Co3 O6 173.92(7) 1_665 . ?
O2 Co3 O11 91.65(9) 1_665 . ?
O6 Co3 O11 89.15(8) . . ?
O2 Co3 O12 84.55(7) 1_665 . ?
O6 Co3 O12 89.39(7) . . ?
O11 Co3 O12 93.30(8) . . ?
O2 Co3 O10 94.51(7) 1_665 3_766 ?
O6 Co3 O10 91.52(6) . 3_766 ?
O11 Co3 O10 89.40(8) . 3_766 ?
O12 Co3 O10 177.16(7) . 3_766 ?
O2 Co3 O9 92.47(8) 1_665 3_766 ?
O6 Co3 O9 87.50(7) . 3_766 ?
O11 Co3 O9 171.82(8) . 3_766 ?
O12 Co3 O9 94.13(7) . 3_766 ?
O10 Co3 O9 83.23(6) 3_766 3_766 ?
C45 O1 Co1 124.35(14) . 3_656 ?
C45 O2 Co3 144.30(16) . 1_445 ?
C1 O3 Co1 125.78(15) . . ?
C34 O5 Co2 126.47(14) . 1_565 ?
C34 O6 Co3 132.56(13) . . ?
C35 O8 Co1 125.53(16) . 4_575 ?
Co2 O9 Co3 88.87(6) . 3_766 ?
Co2 O9 H9A 106(2) . . ?
Co3 O9 H9A 119(2) 3_766 . ?
Co2 O9 H9B 120(2) . . ?
Co3 O9 H9B 114(2) 3_766 . ?
H9A O9 H9B 108(3) . . ?
Co1 O10 Co2 117.71(7) . . ?
Co1 O10 Co3 116.70(7) . 3_766 ?
Co2 O10 Co3 95.89(6) . 3_766 ?
Co1 O10 H10 103(2) . . ?
Co2 O10 H10 118(2) . . ?
Co3 O10 H10 105(2) 3_766 . ?
Co3 O11 H11A 104(2) . . ?
Co3 O11 H11B 113(3) . . ?
H11A O11 H11B 109(4) . . ?
C36 O12 Co3 125.5(2) . . ?
C9 N1 C5 108.86(17) . . ?
C9 N1 C14 125.09(18) . . ?
C5 N1 C14 126.04(18) . . ?
C22 N2 C28 108.76(17) . . ?
C22 N2 C21 122.77(17) . . ?
C28 N2 C21 127.29(17) . . ?
C36 N3 C37 117.7(4) . . ?
C36 N3 C38 123.9(4) . . ?
C37 N3 C38 118.0(4) . . ?
O4 C1 O3 125.1(2) . . ?
O4 C1 C2 119.5(2) . . ?
O3 C1 C2 115.4(2) . . ?
C7 C2 C3 120.1(2) . . ?
C7 C2 C1 119.9(2) . . ?
C3 C2 C1 120.0(2) . . ?
C4 C3 C2 122.0(2) . . ?
C4 C3 H3 121.6(17) . . ?
C2 C3 H3 116.4(17) . . ?
C3 C4 C5 117.3(2) . . ?
C3 C4 H4 123.1(15) . . ?
C5 C4 H4 119.6(15) . . ?
N1 C5 C4 129.1(2) . . ?
N1 C5 C6 109.12(18) . . ?
C4 C5 C6 121.8(2) . . ?
C7 C6 C5 119.49(19) . . ?
C7 C6 C8 133.99(19) . . ?
C5 C6 C8 106.51(18) . . ?
C6 C7 C2 119.3(2) . . ?
C6 C7 H7 117.6(13) . . ?
C2 C7 H7 123.1(13) . . ?
C13 C8 C9 119.15(19) . . ?
C13 C8 C6 134.74(19) . . ?
C9 C8 C6 106.09(18) . . ?
N1 C9 C10 128.61(19) . . ?
N1 C9 C8 109.38(18) . . ?
C10 C9 C8 122.0(2) . . ?
C11 C10 C9 117.4(2) . . ?
C11 C10 H10A 120.7(15) . . ?
C9 C10 H10A 121.8(15) . . ?
C10 C11 C12 121.9(2) . . ?
C10 C11 H11 121.4(16) . . ?
C12 C11 H11 116.7(16) . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 C45 121.66(19) . . ?
C11 C12 C45 118.10(19) . . ?
C12 C13 C8 119.21(19) . . ?
C12 C13 H13 118.8(13) . . ?
C8 C13 H13 121.9(13) . . ?
N1 C14 C15 114.55(19) . . ?
N1 C14 H14A 109.0(15) . . ?
C15 C14 H14A 108.6(15) . . ?
N1 C14 H14B 106.6(15) . . ?
C15 C14 H14B 111.5(15) . . ?
H14A C14 H14B 106(2) . . ?
C20 C15 C16 118.3(2) . . ?
C20 C15 C14 123.38(19) . . ?
C16 C15 C14 118.3(2) . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 120.0(18) . . ?
C15 C16 H16 119.5(18) . . ?
C16 C17 C18 121.3(2) . . ?
C16 C17 H17 119.5(18) . . ?
C18 C17 H17 119.1(18) . . ?
C17 C18 C19 118.4(2) . . ?
C17 C18 C21 120.5(2) . . ?
C19 C18 C21 121.0(2) . . ?
C18 C19 C20 120.3(2) . . ?
C18 C19 H19 117.5(16) . . ?
C20 C19 H19 122.2(16) . . ?
C15 C20 C19 121.1(2) . . ?
C15 C20 H20 121.2(16) . . ?
C19 C20 H20 117.4(16) . . ?
N2 C21 C18 111.12(17) . . ?
N2 C21 H21A 106.2(14) . . ?
C18 C21 H21A 111.9(14) . . ?
N2 C21 H21B 109.4(15) . . ?
C18 C21 H21B 111.9(15) . . ?
H21A C21 H21B 106(2) . . ?
N2 C22 C23 129.13(19) . . ?
N2 C22 C27 109.21(17) . . ?
C23 C22 C27 121.64(18) . . ?
C24 C23 C22 117.8(2) . . ?
C24 C23 H23 121.1(16) . . ?
C22 C23 H23 121.1(16) . . ?
C23 C24 C25 121.3(2) . . ?
C23 C24 H24 120.2(15) . . ?
C25 C24 H24 118.4(15) . . ?
C26 C25 C24 120.40(19) . . ?
C26 C25 C34 119.19(19) . . ?
C24 C25 C34 120.41(18) . . ?
C27 C26 C25 119.27(19) . . ?
C27 C26 H26 120.7(13) . . ?
C25 C26 H26 120.0(13) . . ?
C26 C27 C22 119.48(18) . . ?
C26 C27 C29 134.0(2) . . ?
C22 C27 C29 106.55(17) . . ?
N2 C28 C33 129.89(19) . . ?
N2 C28 C29 109.15(17) . . ?
C33 C28 C29 120.95(19) . . ?
C30 C29 C28 120.01(18) . . ?
C30 C29 C27 133.68(19) . . ?
C28 C29 C27 106.31(18) . . ?
C29 C30 C31 119.5(2) . . ?
C29 C30 H30 122.1(15) . . ?
C31 C30 H30 118.4(15) . . ?
C30 C31 C32 119.5(2) . . ?
C30 C31 C35 119.5(2) . . ?
C32 C31 C35 121.00(18) . . ?
C33 C32 C31 122.04(19) . . ?
C33 C32 H32 118.2(14) . . ?
C31 C32 H32 119.7(14) . . ?
C32 C33 C28 118.0(2) . . ?
C32 C33 H33 121.1(14) . . ?
C28 C33 H33 120.8(14) . . ?
O6 C34 O5 124.90(18) . . ?
O6 C34 C25 116.61(18) . . ?
O5 C34 C25 118.48(18) . . ?
O7 C35 O8 124.2(2) . . ?
O7 C35 C31 118.00(19) . . ?
O8 C35 C31 117.8(2) . . ?
O12 C36 N3 126.7(3) . . ?
O12 C36 H36 122(3) . . ?
N3 C36 H36 111(3) . . ?
N3 C37 H37A 109.5 . . ?
N3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 H38A 109.5 . . ?
N3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 C45 O1 125.5(2) . . ?
O2 C45 C12 116.3(2) . . ?
O1 C45 C12 118.12(19) . . ?
C39 N4 C41 121.3(4) . . ?
C39 N4 C40 123.1(4) . . ?
C41 N4 C40 115.6(4) . . ?
O13 C39 N4 125.0(4) . . ?
O13 C39 H39 125(2) . . ?
N4 C39 H39 110(2) . . ?
N4 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 N5 C44 123.3(7) . . ?
C42 N5 C43 121.3(8) . . ?
C44 N5 C43 115.3(6) . . ?
O14 C42 N5 149.1(10) . . ?
O14 C42 H42 105.5 . . ?
N5 C42 H42 105.5 . . ?
N5 C43 H43A 109.5 . . ?
N5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C44 H44A 109.5 . . ?
N5 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N5 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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
Co1 O3 C1 O4 -8.5(3) . . . . ?
Co1 O3 C1 C2 170.27(14) . . . . ?
O4 C1 C2 C7 178.0(2) . . . . ?
O3 C1 C2 C7 -0.9(3) . . . . ?
O4 C1 C2 C3 0.7(3) . . . . ?
O3 C1 C2 C3 -178.2(2) . . . . ?
C7 C2 C3 C4 1.2(4) . . . . ?
C1 C2 C3 C4 178.5(2) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C9 N1 C5 C4 178.7(2) . . . . ?
C14 N1 C5 C4 -0.6(4) . . . . ?
C9 N1 C5 C6 -0.3(2) . . . . ?
C14 N1 C5 C6 -179.7(2) . . . . ?
C3 C4 C5 N1 -179.7(2) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
N1 C5 C6 C7 -179.33(19) . . . . ?
C4 C5 C6 C7 1.6(3) . . . . ?
N1 C5 C6 C8 1.4(2) . . . . ?
C4 C5 C6 C8 -177.8(2) . . . . ?
C5 C6 C7 C2 -0.9(3) . . . . ?
C8 C6 C7 C2 178.2(2) . . . . ?
C3 C2 C7 C6 -0.4(3) . . . . ?
C1 C2 C7 C6 -177.69(19) . . . . ?
C7 C6 C8 C13 -2.7(4) . . . . ?
C5 C6 C8 C13 176.4(2) . . . . ?
C7 C6 C8 C9 179.0(2) . . . . ?
C5 C6 C8 C9 -1.8(2) . . . . ?
C5 N1 C9 C10 178.2(2) . . . . ?
C14 N1 C9 C10 -2.5(4) . . . . ?
C5 N1 C9 C8 -0.9(2) . . . . ?
C14 N1 C9 C8 178.46(19) . . . . ?
C13 C8 C9 N1 -176.90(19) . . . . ?
C6 C8 C9 N1 1.7(2) . . . . ?
C13 C8 C9 C10 3.9(3) . . . . ?
C6 C8 C9 C10 -177.4(2) . . . . ?
N1 C9 C10 C11 179.8(2) . . . . ?
C8 C9 C10 C11 -1.2(3) . . . . ?
C9 C10 C11 C12 -2.0(4) . . . . ?
C10 C11 C12 C13 2.5(4) . . . . ?
C10 C11 C12 C45 -176.1(2) . . . . ?
C11 C12 C13 C8 0.3(3) . . . . ?
C45 C12 C13 C8 178.8(2) . . . . ?
C9 C8 C13 C12 -3.4(3) . . . . ?
C6 C8 C13 C12 178.5(2) . . . . ?
C9 N1 C14 C15 84.1(3) . . . . ?
C5 N1 C14 C15 -96.6(3) . . . . ?
N1 C14 C15 C20 -6.0(3) . . . . ?
N1 C14 C15 C16 174.2(2) . . . . ?
C20 C15 C16 C17 1.4(4) . . . . ?
C14 C15 C16 C17 -178.8(2) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C16 C17 C18 C21 -179.7(2) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C21 C18 C19 C20 180.0(2) . . . . ?
C16 C15 C20 C19 -1.1(4) . . . . ?
C14 C15 C20 C19 179.1(2) . . . . ?
C18 C19 C20 C15 0.1(4) . . . . ?
C22 N2 C21 C18 -63.2(3) . . . . ?
C28 N2 C21 C18 103.0(2) . . . . ?
C17 C18 C21 N2 -46.9(3) . . . . ?
C19 C18 C21 N2 133.8(2) . . . . ?
C28 N2 C22 C23 177.7(2) . . . . ?
C21 N2 C22 C23 -13.9(3) . . . . ?
C28 N2 C22 C27 -0.2(2) . . . . ?
C21 N2 C22 C27 168.21(18) . . . . ?
N2 C22 C23 C24 -179.7(2) . . . . ?
C27 C22 C23 C24 -2.0(3) . . . . ?
C22 C23 C24 C25 -1.1(3) . . . . ?
C23 C24 C25 C26 2.6(3) . . . . ?
C23 C24 C25 C34 -176.5(2) . . . . ?
C24 C25 C26 C27 -0.9(3) . . . . ?
C34 C25 C26 C27 178.26(19) . . . . ?
C25 C26 C27 C22 -2.2(3) . . . . ?
C25 C26 C27 C29 178.7(2) . . . . ?
N2 C22 C27 C26 -178.21(18) . . . . ?
C23 C22 C27 C26 3.7(3) . . . . ?
N2 C22 C27 C29 1.2(2) . . . . ?
C23 C22 C27 C29 -176.9(2) . . . . ?
C22 N2 C28 C33 -179.5(2) . . . . ?
C21 N2 C28 C33 12.8(4) . . . . ?
C22 N2 C28 C29 -0.9(2) . . . . ?
C21 N2 C28 C29 -168.64(19) . . . . ?
N2 C28 C29 C30 -178.64(18) . . . . ?
C33 C28 C29 C30 0.1(3) . . . . ?
N2 C28 C29 C27 1.6(2) . . . . ?
C33 C28 C29 C27 -179.65(19) . . . . ?
C26 C27 C29 C30 -2.1(4) . . . . ?
C22 C27 C29 C30 178.6(2) . . . . ?
C26 C27 C29 C28 177.6(2) . . . . ?
C22 C27 C29 C28 -1.7(2) . . . . ?
C28 C29 C30 C31 -0.3(3) . . . . ?
C27 C29 C30 C31 179.4(2) . . . . ?
C29 C30 C31 C32 0.4(3) . . . . ?
C29 C30 C31 C35 -178.32(19) . . . . ?
C30 C31 C32 C33 -0.4(3) . . . . ?
C35 C31 C32 C33 178.4(2) . . . . ?
C31 C32 C33 C28 0.2(3) . . . . ?
N2 C28 C33 C32 178.4(2) . . . . ?
C29 C28 C33 C32 0.0(3) . . . . ?
Co3 O6 C34 O5 1.9(3) . . . . ?
Co3 O6 C34 C25 -177.65(14) . . . . ?
Co2 O5 C34 O6 0.1(3) 1_565 . . . ?
Co2 O5 C34 C25 179.68(14) 1_565 . . . ?
C26 C25 C34 O6 -6.6(3) . . . . ?
C24 C25 C34 O6 172.6(2) . . . . ?
C26 C25 C34 O5 173.8(2) . . . . ?
C24 C25 C34 O5 -7.1(3) . . . . ?
Co1 O8 C35 O7 12.3(3) 4_575 . . . ?
Co1 O8 C35 C31 -167.42(15) 4_575 . . . ?
C30 C31 C35 O7 7.3(3) . . . . ?
C32 C31 C35 O7 -171.5(2) . . . . ?
C30 C31 C35 O8 -173.0(2) . . . . ?
C32 C31 C35 O8 8.2(3) . . . . ?
Co3 O12 C36 N3 155.7(3) . . . . ?
C37 N3 C36 O12 -5.7(7) . . . . ?
C38 N3 C36 O12 -179.0(5) . . . . ?
Co3 O2 C45 O1 -5.9(5) 1_445 . . . ?
Co3 O2 C45 C12 173.4(2) 1_445 . . . ?
Co1 O1 C45 O2 20.6(3) 3_656 . . . ?
Co1 O1 C45 C12 -158.71(15) 3_656 . . . ?
C13 C12 C45 O2 160.3(2) . . . . ?
C11 C12 C45 O2 -21.1(3) . . . . ?
C13 C12 C45 O1 -20.3(3) . . . . ?
C11 C12 C45 O1 158.3(2) . . . . ?
C41 N4 C39 O13 1.3(7) . . . . ?
C40 N4 C39 O13 -179.3(4) . . . . ?
C44 N5 C42 O14 13.0(13) . . . . ?
C43 N5 C42 O14 -171.3(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O4 0.78(3) 1.92(3) 2.681(2) 168(3) 3_756
O9 H9B O14 0.79(4) 1.90(4) 2.669(3) 165(3) 1_545
O10 H10 O7 0.74(3) 2.19(3) 2.819(2) 144(3) 4_676
O11 H11A O7 0.79(4) 1.95(4) 2.740(3) 173(3) 2_645
O11 H11B O13 0.76(4) 1.94(4) 2.688(3) 166(4) 1_565

_refine_diff_density_max         0.761
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.066

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1882637'
_audit_update_record             
;
2018-12-03 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H68 Co2 N8 O13'
_chemical_formula_weight         1323.16

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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   10.6338(4)
_cell_length_b                   22.9546(9)
_cell_length_c                   12.9795(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.7800(10)
_cell_angle_gamma                90
_cell_volume                     3146.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.42

_exptl_crystal_description       strip
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   0.6637
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.599
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS(Bruker 2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            126860
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.123
_diffrn_reflns_theta_max         27.596
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14532
_reflns_number_gt                11962
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.952
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

_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 D8 VENTURE'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        "'Bruker SAINT"
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0640P)²+0.9458P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.428(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14532
_refine_ls_number_parameters     825
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      1.005
_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 0.07380(4) -0.06297(2) 0.39851(3) 0.02873(12) Uani 1 1 d . . . . .
Co2 Co -0.19460(4) -0.06286(2) -0.37198(3) 0.02924(12) Uani 1 1 d . . . . .
O1 O 0.1351(3) -0.07832(13) 0.24415(19) 0.0382(7) Uani 1 1 d . . . . .
O2 O 0.2424(3) -0.01817(14) 0.3519(2) 0.0396(7) Uani 1 1 d . . . . .
O3 O 0.3677(3) 0.39407(15) 0.32846(19) 0.0424(7) Uani 1 1 d . . . . .
O4 O 0.2461(2) 0.44477(13) 0.21485(17) 0.0318(6) Uani 1 1 d . . . . .
O5 O 0.0841(3) 0.38730(14) -0.3703(2) 0.0384(7) Uani 1 1 d . . . . .
O6 O 0.2209(3) 0.41369(17) -0.4791(2) 0.0522(9) Uani 1 1 d . . . . .
O7 O 0.0974(3) -0.02841(15) -0.45785(19) 0.0436(7) Uani 1 1 d . . . . .
O8 O -0.0310(2) -0.01747(13) -0.33592(19) 0.0353(6) Uani 1 1 d . . . . .
N1 N 0.5975(3) 0.33388(14) -0.0928(2) 0.0271(6) Uani 1 1 d . . . . .
N2 N 0.4893(3) 0.02845(14) -0.0653(2) 0.0281(7) Uani 1 1 d . . . . .
N3 N 0.0951(4) 0.35988(16) 0.3221(3) 0.0395(8) Uani 1 1 d . . . . .
N4 N -0.0441(3) 0.00773(15) 0.3372(2) 0.0344(8) Uani 1 1 d . . . . .
N5 N 0.1877(3) -0.13521(16) 0.4534(2) 0.0351(7) Uani 1 1 d . . . . .
N6 N 0.2973(3) -0.48394(19) 0.4081(3) 0.0418(9) Uani 1 1 d . . . . .
C1 C 0.0756(3) -0.01840(17) -0.3663(3) 0.0282(8) Uani 1 1 d . . . . .
C2 C 0.1884(4) -0.00558(17) -0.2886(3) 0.0300(8) Uani 1 1 d . . . . .
C3 C 0.1788(3) -0.01070(17) -0.1829(3) 0.0285(8) Uani 1 1 d . . . . .
H3 H 0.1026 -0.0213 -0.1596 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2852(3) 0.00036(17) -0.1129(3) 0.0267(7) Uani 1 1 d . . . . .
C5 C 0.3985(3) 0.01933(17) -0.1490(3) 0.0267(8) Uani 1 1 d . . . . .
C6 C 0.4084(4) 0.0249(2) -0.2544(3) 0.0368(9) Uani 1 1 d . . . . .
H6 H 0.4835 0.0371 -0.2778 0.044 Uiso 1 1 calc R U . . .
C7 C 0.3030(4) 0.0118(2) -0.3230(3) 0.0354(9) Uani 1 1 d . . . . .
H7 H 0.3079 0.0145 -0.3938 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3111(3) -0.00353(16) -0.0005(2) 0.0246(7) Uani 1 1 d . . . . .
C9 C 0.4377(3) 0.01512(17) 0.0253(3) 0.0255(8) Uani 1 1 d . . . . .
C10 C 0.4931(4) 0.01676(19) 0.1276(3) 0.0318(8) Uani 1 1 d . . . . .
H10 H 0.5763 0.0292 0.1445 0.038 Uiso 1 1 calc R U . . .
C11 C 0.4204(4) -0.00072(19) 0.2033(3) 0.0341(9) Uani 1 1 d . . . . .
H11 H 0.4548 0.0011 0.2725 0.041 Uiso 1 1 calc R U . . .
C12 C 0.2964(4) -0.02110(17) 0.1792(3) 0.0292(8) Uani 1 1 d . . . . .
C13 C 0.2414(3) -0.02314(17) 0.0765(3) 0.0283(8) Uani 1 1 d . . . . .
H13 H 0.1596 -0.0374 0.0599 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2220(4) -0.04077(18) 0.2633(3) 0.0310(8) Uani 1 1 d . . . . .
C15 C 0.6182(3) 0.04664(17) -0.0724(3) 0.0293(8) Uani 1 1 d . . . . .
H15A H 0.6467 0.0285 -0.1330 0.035 Uiso 1 1 calc R U . . .
H15B H 0.6715 0.0322 -0.0120 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6373(3) 0.11180(17) -0.0795(3) 0.0275(7) Uani 1 1 d . . . . .
C17 C 0.7585(4) 0.13387(18) -0.0843(3) 0.0351(9) Uani 1 1 d . . . . .
H17 H 0.8263 0.1082 -0.0836 0.042 Uiso 1 1 calc R U . . .
C18 C 0.7799(4) 0.19281(18) -0.0902(3) 0.0325(8) Uani 1 1 d . . . . .
H18 H 0.8619 0.2063 -0.0929 0.039 Uiso 1 1 calc R U . . .
C19 C 0.6805(4) 0.23273(17) -0.0922(3) 0.0288(8) Uani 1 1 d . . . . .
C20 C 0.5608(4) 0.2111(2) -0.0872(4) 0.0411(10) Uani 1 1 d . . . . .
H20 H 0.4931 0.2367 -0.0878 0.049 Uiso 1 1 calc R U . . .
C21 C 0.5390(4) 0.15143(19) -0.0812(4) 0.0385(9) Uani 1 1 d . . . . .
H21 H 0.4570 0.1380 -0.0784 0.046 Uiso 1 1 calc R U . . .
C22 C 0.7084(3) 0.29739(17) -0.0979(3) 0.0299(8) Uani 1 1 d . . . . .
H22A H 0.7722 0.3076 -0.0411 0.036 Uiso 1 1 calc R U . . .
H22B H 0.7432 0.3054 -0.1622 0.036 Uiso 1 1 calc R U . . .
C23 C 0.5470(3) 0.34934(17) -0.0030(3) 0.0257(8) Uani 1 1 d . . . . .
C24 C 0.4247(3) 0.37152(16) -0.0283(3) 0.0246(7) Uani 1 1 d . . . . .
C25 C 0.3573(4) 0.39210(17) 0.0492(3) 0.0279(8) Uani 1 1 d . . . . .
H25 H 0.2767 0.4076 0.0326 0.033 Uiso 1 1 calc R U . . .
C26 C 0.4113(4) 0.38932(17) 0.1523(3) 0.0294(8) Uani 1 1 d . . . . .
C27 C 0.5332(4) 0.3661(2) 0.1760(3) 0.0363(9) Uani 1 1 d . . . . .
H27 H 0.5685 0.3645 0.2450 0.044 Uiso 1 1 calc R U . . .
C28 C 0.6022(4) 0.34571(19) 0.1005(3) 0.0357(9) Uani 1 1 d . . . . .
H28 H 0.6827 0.3300 0.1173 0.043 Uiso 1 1 calc R U . . .
C29 C 0.3394(4) 0.41074(18) 0.2368(3) 0.0299(8) Uani 1 1 d . . . . .
C30 C 0.5073(3) 0.34618(16) -0.1769(3) 0.0271(8) Uani 1 1 d . . . . .
C31 C 0.3979(3) 0.36862(16) -0.1406(3) 0.0252(7) Uani 1 1 d . . . . .
C32 C 0.2930(3) 0.38310(17) -0.2106(3) 0.0277(8) Uani 1 1 d . . . . .
H32 H 0.2184 0.3960 -0.1873 0.033 Uiso 1 1 calc R U . . .
C33 C 0.3026(3) 0.37777(17) -0.3165(3) 0.0275(8) Uani 1 1 d . . . . .
C34 C 0.4152(4) 0.35802(19) -0.3507(3) 0.0347(9) Uani 1 1 d . . . . .
H34 H 0.4212 0.3567 -0.4215 0.042 Uiso 1 1 calc R U . . .
C35 C 0.5177(4) 0.34043(18) -0.2820(3) 0.0320(8) Uani 1 1 d . . . . .
H35 H 0.5905 0.3254 -0.3053 0.038 Uiso 1 1 calc R U . . .
C36 C 0.1939(4) 0.39392(17) -0.3945(3) 0.0293(8) Uani 1 1 d . . . . .
C37 C 0.0304(4) 0.3592(2) 0.2272(3) 0.0447(11) Uani 1 1 d . . . . .
H37 H 0.0276 0.3932 0.1880 0.054 Uiso 1 1 calc R U . . .
C38 C -0.0319(5) 0.3112(2) 0.1845(4) 0.0460(11) Uani 1 1 d . . . . .
H38 H -0.0739 0.3129 0.1175 0.055 Uiso 1 1 calc R U . . .
C39 C -0.0326(6) 0.2606(2) 0.2403(4) 0.0563(13) Uani 1 1 d . . . . .
C40 C 0.0381(8) 0.2609(3) 0.3368(4) 0.086(2) Uani 1 1 d . . . . .
H40 H 0.0455 0.2270 0.3763 0.103 Uiso 1 1 calc R U . . .
C41 C 0.0972(7) 0.3106(2) 0.3746(4) 0.0722(18) Uani 1 1 d . . . . .
H41 H 0.1412 0.3097 0.4409 0.087 Uiso 1 1 calc R U . . .
C42 C -0.1016(7) 0.2075(3) 0.1998(4) 0.0696(17) Uani 1 1 d . . . . .
H42A H -0.0507 0.1733 0.2197 0.084 Uiso 1 1 calc R U . . .
H42B H -0.1148 0.2091 0.1246 0.084 Uiso 1 1 calc R U . . .
C43 C -0.2287(6) 0.2020(2) 0.2412(4) 0.0577(13) Uani 1 1 d . . . . .
H43A H -0.2830 0.2337 0.2136 0.069 Uiso 1 1 calc R U . . .
H43B H -0.2160 0.2062 0.3161 0.069 Uiso 1 1 calc R U . . .
C44 C -0.2958(5) 0.1443(2) 0.2140(4) 0.0516(12) Uani 1 1 d . . . . .
H44A H -0.3755 0.1432 0.2434 0.062 Uiso 1 1 calc R U . . .
H44B H -0.3140 0.1408 0.1392 0.062 Uiso 1 1 calc R U . . .
C45 C -0.2132(4) 0.09427(18) 0.2560(3) 0.0372(9) Uani 1 1 d . . . . .
C46 C -0.1890(5) 0.0841(2) 0.3625(3) 0.0470(11) Uani 1 1 d . . . . .
H46 H -0.2291 0.1064 0.4087 0.056 Uiso 1 1 calc R U . . .
C47 C -0.1057(4) 0.0411(2) 0.3988(3) 0.0423(10) Uani 1 1 d . . . . .
H47 H -0.0915 0.0349 0.4700 0.051 Uiso 1 1 calc R U . . .
C48 C -0.0689(4) 0.0173(2) 0.2345(3) 0.0416(10) Uani 1 1 d . . . . .
H48 H -0.0277 -0.0056 0.1897 0.050 Uiso 1 1 calc R U . . .
C49 C -0.1519(4) 0.05901(19) 0.1931(3) 0.0413(10) Uani 1 1 d . . . . .
H49 H -0.1667 0.0635 0.1215 0.050 Uiso 1 1 calc R U . . .
C50 C 0.1556(5) -0.1908(2) 0.4351(4) 0.0546(13) Uani 1 1 d . . . . .
H50 H 0.0772 -0.1985 0.3979 0.065 Uiso 1 1 calc R U . . .
C51 C 0.2306(5) -0.2367(2) 0.4675(5) 0.0636(15) Uani 1 1 d . . . . .
H51 H 0.2034 -0.2745 0.4511 0.076 Uiso 1 1 calc R U . . .
C52 C 0.3478(4) -0.2277(2) 0.5250(4) 0.0441(10) Uani 1 1 d . . . . .
C53 C 0.3824(4) -0.17059(18) 0.5435(3) 0.0330(8) Uani 1 1 d . . . . .
H53 H 0.4604 -0.1619 0.5805 0.040 Uiso 1 1 calc R U . . .
C54 C 0.3017(4) -0.12619(19) 0.5073(3) 0.0372(9) Uani 1 1 d . . . . .
H54 H 0.3276 -0.0880 0.5209 0.045 Uiso 1 1 calc R U . . .
C55 C 0.4327(6) -0.2763(2) 0.5623(7) 0.082(2) Uani 1 1 d . . . . .
H55A H 0.4618 -0.2685 0.6347 0.098 Uiso 1 1 calc R U . . .
H55B H 0.3808 -0.3111 0.5608 0.098 Uiso 1 1 calc R U . . .
C56 C 0.5415(7) -0.2908(3) 0.5139(9) 0.124(4) Uani 1 1 d D . . . .
H56A H 0.5834 -0.2549 0.4985 0.148 Uiso 1 1 calc R U . . .
H56B H 0.5993 -0.3122 0.5635 0.148 Uiso 1 1 calc R U . . .
C57 C 0.5218(9) -0.3236(6) 0.4227(7) 0.144(4) Uani 1 1 d D U . . .
H57A H 0.6042 -0.3333 0.4025 0.173 Uiso 1 1 calc R U . . .
H57B H 0.4798 -0.2987 0.3688 0.173 Uiso 1 1 calc R U . . .
C58 C 0.4441(9) -0.3810(5) 0.4233(7) 0.111(4) Uani 1 1 d . . . . .
C59 C 0.4765(6) -0.4288(5) 0.4851(6) 0.098(3) Uani 1 1 d . . . . .
H59 H 0.5482 -0.4270 0.5335 0.118 Uiso 1 1 calc R U . . .
C60 C 0.4031(4) -0.4804(3) 0.4768(4) 0.0655(17) Uani 1 1 d . . . . .
H60 H 0.4278 -0.5121 0.5189 0.079 Uiso 1 1 calc R U . . .
C61 C 0.2689(5) -0.4367(2) 0.3524(4) 0.0503(12) Uani 1 1 d . . . . .
H61 H 0.1963 -0.4379 0.3048 0.060 Uiso 1 1 calc R U . . .
C62 C 0.3380(7) -0.3857(3) 0.3588(5) 0.076(2) Uani 1 1 d . . . . .
H62 H 0.3098 -0.3541 0.3174 0.092 Uiso 1 1 calc R U . . .
O9 O 0.0889(5) 0.2516(2) -0.0271(4) 0.0892(14) Uani 1 1 d . . . . .
N8 N 0.2290(6) 0.2029(3) 0.0876(5) 0.0842(17) Uani 1 1 d . . . . .
C66 C 0.1699(10) 0.1473(4) 0.0711(8) 0.115(3) Uani 1 1 d . . . . .
H66A H 0.0866 0.1522 0.0346 0.173 Uiso 1 1 calc R U . . .
H66B H 0.1637 0.1289 0.1367 0.173 Uiso 1 1 calc R U . . .
H66C H 0.2195 0.1233 0.0307 0.173 Uiso 1 1 calc R U . . .
C67 C 0.3369(11) 0.2084(7) 0.1662(10) 0.178(6) Uani 1 1 d . . . . .
H67A H 0.3873 0.2412 0.1503 0.267 Uiso 1 1 calc R U . . .
H67B H 0.3872 0.1736 0.1676 0.267 Uiso 1 1 calc R U . . .
H67C H 0.3079 0.2141 0.2327 0.267 Uiso 1 1 calc R U . . .
C68 C 0.1803(8) 0.2493(3) 0.0381(6) 0.086(2) Uani 1 1 d . . . . .
H68 H 0.2208 0.2845 0.0553 0.103 Uiso 1 1 calc R U . . .
O10 O 0.0714(12) 0.1623(4) -0.4743(7) 0.208(5) Uani 1 1 d . U . . .
N7 N 0.1275(6) 0.1779(3) -0.3094(4) 0.0892(18) Uani 1 1 d . . . . .
C63 C 0.1770(14) 0.2328(5) -0.2999(13) 0.195(7) Uani 1 1 d . . . . .
H63A H 0.2659 0.2305 -0.2763 0.293 Uiso 1 1 calc R U . . .
H63B H 0.1351 0.2544 -0.2506 0.293 Uiso 1 1 calc R U . . .
H63C H 0.1648 0.2520 -0.3660 0.293 Uiso 1 1 calc R U . . .
C64 C 0.122(2) 0.1452(6) -0.2163(11) 0.259(12) Uani 1 1 d . . . . .
H64A H 0.2040 0.1302 -0.1923 0.389 Uiso 1 1 calc R U . . .
H64B H 0.0631 0.1135 -0.2301 0.389 Uiso 1 1 calc R U . . .
H64C H 0.0934 0.1701 -0.1641 0.389 Uiso 1 1 calc R U . . .
C65 C 0.0862(14) 0.1473(6) -0.3929(9) 0.164(5) Uani 1 1 d . . . . .
H65 H 0.0673 0.1084 -0.3817 0.197 Uiso 1 1 calc R U . . .
O11 O 0.0115(4) 0.37349(19) -0.0655(3) 0.0733(11) Uani 1 1 d . . . . .
H11A H -0.0330 0.3814 -0.1227 0.110 Uiso 1 1 d R U . . .
H11B H 0.0468 0.3412 -0.0762 0.110 Uiso 1 1 d R U . . .
O12 O 0.0850(3) 0.4847(2) 0.0358(3) 0.0678(10) Uani 1 1 d . . . . .
H12A H 0.1321 0.4789 0.0925 0.102 Uiso 1 1 d R U . . .
H12B H 0.0651 0.4508 0.0132 0.102 Uiso 1 1 d R U . . .
O13 O 0.2058(7) 0.1088(3) 0.3577(6) 0.139(3) Uani 1 1 d . . . . .
H13A H 0.2133 0.0721 0.3650 0.208 Uiso 1 1 d R U . . .
H13B H 0.1852 0.1207 0.4155 0.208 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 O7 2.014(3) 1_556 ?
Co1 O5 2.028(3) 2_545 ?
Co1 N5 2.126(4) . ?
Co1 N4 2.146(3) . ?
Co1 O1 2.207(3) . ?
Co1 O2 2.212(3) . ?
Co2 O6 1.994(3) 2_544 ?
Co2 O8 2.035(3) . ?
Co2 N3 2.127(4) 2_545 ?
Co2 N6 2.139(4) 2 ?
Co2 O4 2.180(2) 2_545 ?
Co2 O3 2.220(3) 2_545 ?
O1 C14 1.266(5) . ?
O2 C14 1.257(5) . ?
O3 C29 1.252(4) . ?
O3 Co2 2.220(3) 2 ?
O4 C29 1.269(5) . ?
O4 Co2 2.180(2) 2 ?
O5 C36 1.253(5) . ?
O5 Co1 2.028(3) 2 ?
O6 C36 1.253(5) . ?
O6 Co2 1.994(3) 2_554 ?
O7 C1 1.258(4) . ?
O7 Co1 2.014(3) 1_554 ?
O8 C1 1.244(5) . ?
N1 C23 1.386(5) . ?
N1 C30 1.395(4) . ?
N1 C22 1.454(5) . ?
N2 C5 1.381(4) . ?
N2 C9 1.389(4) . ?
N2 C15 1.446(5) . ?
N3 C41 1.320(6) . ?
N3 C37 1.338(5) . ?
N3 Co2 2.127(4) 2 ?
N4 C47 1.334(6) . ?
N4 C48 1.345(5) . ?
N5 C50 1.334(6) . ?
N5 C54 1.342(5) . ?
N6 C61 1.319(7) . ?
N6 C60 1.352(6) . ?
N6 Co2 2.139(4) 2_545 ?
C1 C2 1.502(5) . ?
C2 C3 1.393(5) . ?
C2 C7 1.404(5) . ?
C3 C4 1.388(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.412(5) . ?
C4 C8 1.456(5) . ?
C5 C6 1.390(5) . ?
C6 C7 1.380(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.388(5) . ?
C8 C9 1.414(5) . ?
C9 C10 1.389(5) . ?
C10 C11 1.380(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.398(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(5) . ?
C12 C14 1.492(5) . ?
C13 H13 0.9300 . ?
C15 C16 1.514(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.384(6) . ?
C16 C17 1.393(5) . ?
C17 C18 1.376(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.397(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(6) . ?
C19 C22 1.517(6) . ?
C20 C21 1.392(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.399(5) . ?
C23 C28 1.404(5) . ?
C24 C25 1.386(5) . ?
C24 C31 1.452(5) . ?
C25 C26 1.394(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.401(6) . ?
C26 C29 1.492(5) . ?
C27 C28 1.375(6) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C30 C35 1.387(5) . ?
C30 C31 1.403(5) . ?
C31 C32 1.393(5) . ?
C32 C33 1.395(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.400(5) . ?
C33 C36 1.490(5) . ?
C34 C35 1.385(5) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C37 C38 1.369(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.370(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.383(8) . ?
C39 C42 1.486(7) . ?
C40 C41 1.364(8) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.518(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.527(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.508(6) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C49 1.368(6) . ?
C45 C46 1.396(6) . ?
C46 C47 1.371(7) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.369(6) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.360(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.390(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.375(6) . ?
C52 C55 1.481(7) . ?
C53 C54 1.378(6) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.419(10) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.397(9) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.556(12) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C62 1.328(12) . ?
C58 C59 1.378(14) . ?
C59 C60 1.415(11) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.380(8) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
O9 C68 1.212(9) . ?
N8 C68 1.318(10) . ?
N8 C66 1.428(11) . ?
N8 C67 1.448(10) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68 0.9300 . ?
O10 C65 1.105(12) . ?
N7 C65 1.323(13) . ?
N7 C63 1.365(12) . ?
N7 C64 1.429(14) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65 0.9300 . ?
O11 H11A 0.8501 . ?
O11 H11B 0.8500 . ?
O12 H12A 0.8501 . ?
O12 H12B 0.8498 . ?
O13 H13A 0.8499 . ?
O13 H13B 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
O7 Co1 O5 113.51(12) 1_556 2_545 ?
O7 Co1 N5 89.60(13) 1_556 . ?
O5 Co1 N5 92.77(13) 2_545 . ?
O7 Co1 N4 92.80(13) 1_556 . ?
O5 Co1 N4 85.62(13) 2_545 . ?
N5 Co1 N4 177.49(13) . . ?
O7 Co1 O1 152.27(11) 1_556 . ?
O5 Co1 O1 94.20(11) 2_545 . ?
N5 Co1 O1 87.84(12) . . ?
N4 Co1 O1 90.36(12) . . ?
O7 Co1 O2 93.07(11) 1_556 . ?
O5 Co1 O2 153.24(11) 2_545 . ?
N5 Co1 O2 90.36(12) . . ?
N4 Co1 O2 90.22(13) . . ?
O1 Co1 O2 59.36(10) . . ?
O6 Co2 O8 112.30(12) 2_544 . ?
O6 Co2 N3 94.48(14) 2_544 2_545 ?
O8 Co2 N3 88.60(14) . 2_545 ?
O6 Co2 N6 90.36(15) 2_544 2 ?
O8 Co2 N6 91.01(13) . 2 ?
N3 Co2 N6 174.92(13) 2_545 2 ?
O6 Co2 O4 155.01(12) 2_544 2_545 ?
O8 Co2 O4 92.65(10) . 2_545 ?
N3 Co2 O4 87.30(12) 2_545 2_545 ?
N6 Co2 O4 87.66(12) 2 2_545 ?
O6 Co2 O3 95.78(12) 2_544 2_545 ?
O8 Co2 O3 151.84(10) . 2_545 ?
N3 Co2 O3 87.06(14) 2_545 2_545 ?
N6 Co2 O3 90.91(13) 2 2_545 ?
O4 Co2 O3 59.36(9) 2_545 2_545 ?
C14 O1 Co1 90.0(2) . . ?
C14 O2 Co1 90.0(2) . . ?
C29 O3 Co2 89.6(2) . 2 ?
C29 O4 Co2 91.0(2) . 2 ?
C36 O5 Co1 131.5(3) . 2 ?
C36 O6 Co2 158.0(3) . 2_554 ?
C1 O7 Co1 158.3(3) . 1_554 ?
C1 O8 Co2 134.8(3) . . ?
C23 N1 C30 107.9(3) . . ?
C23 N1 C22 125.7(3) . . ?
C30 N1 C22 124.6(3) . . ?
C5 N2 C9 108.8(3) . . ?
C5 N2 C15 125.0(3) . . ?
C9 N2 C15 126.1(3) . . ?
C41 N3 C37 116.2(4) . . ?
C41 N3 Co2 125.4(3) . 2 ?
C37 N3 Co2 118.3(3) . 2 ?
C47 N4 C48 116.6(4) . . ?
C47 N4 Co1 121.2(3) . . ?
C48 N4 Co1 121.9(3) . . ?
C50 N5 C54 115.9(4) . . ?
C50 N5 Co1 124.2(3) . . ?
C54 N5 Co1 119.9(3) . . ?
C61 N6 C60 115.5(5) . . ?
C61 N6 Co2 119.9(3) . 2_545 ?
C60 N6 Co2 124.0(4) . 2_545 ?
O8 C1 O7 125.4(3) . . ?
O8 C1 C2 118.0(3) . . ?
O7 C1 C2 116.7(3) . . ?
C3 C2 C7 120.2(3) . . ?
C3 C2 C1 120.0(3) . . ?
C7 C2 C1 119.8(3) . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 C8 133.5(3) . . ?
C5 C4 C8 106.5(3) . . ?
N2 C5 C6 129.2(3) . . ?
N2 C5 C4 109.3(3) . . ?
C6 C5 C4 121.4(3) . . ?
C7 C6 C5 117.6(3) . . ?
C7 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
C6 C7 C2 121.8(3) . . ?
C6 C7 H7 119.1 . . ?
C2 C7 H7 119.1 . . ?
C13 C8 C9 120.2(3) . . ?
C13 C8 C4 133.5(3) . . ?
C9 C8 C4 106.3(3) . . ?
N2 C9 C10 129.6(3) . . ?
N2 C9 C8 109.1(3) . . ?
C10 C9 C8 121.3(3) . . ?
C11 C10 C9 117.5(3) . . ?
C11 C10 H10 121.2 . . ?
C9 C10 H10 121.2 . . ?
C10 C11 C12 122.1(3) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 C14 119.4(3) . . ?
C11 C12 C14 120.3(3) . . ?
C8 C13 C12 118.6(3) . . ?
C8 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
O2 C14 O1 120.2(3) . . ?
O2 C14 C12 119.7(4) . . ?
O1 C14 C12 120.0(3) . . ?
N2 C15 C16 115.1(3) . . ?
N2 C15 H15A 108.5 . . ?
C16 C15 H15A 108.5 . . ?
N2 C15 H15B 108.5 . . ?
C16 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C21 C16 C17 117.5(4) . . ?
C21 C16 C15 122.9(3) . . ?
C17 C16 C15 119.6(3) . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 121.1(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 117.7(4) . . ?
C20 C19 C22 122.9(4) . . ?
C18 C19 C22 119.4(3) . . ?
C19 C20 C21 121.3(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C20 121.1(4) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
N1 C22 C19 113.4(3) . . ?
N1 C22 H22A 108.9 . . ?
C19 C22 H22A 108.9 . . ?
N1 C22 H22B 108.9 . . ?
C19 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
N1 C23 C24 109.8(3) . . ?
N1 C23 C28 129.0(3) . . ?
C24 C23 C28 121.3(3) . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 C31 133.4(3) . . ?
C23 C24 C31 106.6(3) . . ?
C24 C25 C26 119.5(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 119.6(3) . . ?
C25 C26 C29 120.1(3) . . ?
C27 C26 C29 120.3(3) . . ?
C28 C27 C26 122.1(3) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C23 117.6(4) . . ?
C27 C28 H28 121.2 . . ?
C23 C28 H28 121.2 . . ?
O3 C29 O4 119.7(3) . . ?
O3 C29 C26 120.8(3) . . ?
O4 C29 C26 119.5(3) . . ?
C35 C30 N1 128.5(3) . . ?
C35 C30 C31 122.1(3) . . ?
N1 C30 C31 109.4(3) . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 C24 133.7(3) . . ?
C30 C31 C24 106.4(3) . . ?
C31 C32 C33 118.4(3) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 C36 120.4(3) . . ?
C34 C33 C36 119.2(3) . . ?
C35 C34 C33 121.9(3) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C30 C35 C34 117.2(3) . . ?
C30 C35 H35 121.4 . . ?
C34 C35 H35 121.4 . . ?
O5 C36 O6 125.5(3) . . ?
O5 C36 C33 118.0(3) . . ?
O6 C36 C33 116.5(3) . . ?
N3 C37 C38 123.6(4) . . ?
N3 C37 H37 118.2 . . ?
C38 C37 H37 118.2 . . ?
C37 C38 C39 120.1(4) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 116.0(5) . . ?
C38 C39 C42 122.8(5) . . ?
C40 C39 C42 121.2(5) . . ?
C41 C40 C39 120.6(5) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
N3 C41 C40 123.4(5) . . ?
N3 C41 H41 118.3 . . ?
C40 C41 H41 118.3 . . ?
C39 C42 C43 111.4(5) . . ?
C39 C42 H42A 109.3 . . ?
C43 C42 H42A 109.3 . . ?
C39 C42 H42B 109.3 . . ?
C43 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C42 C43 C44 113.6(5) . . ?
C42 C43 H43A 108.8 . . ?
C44 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
C44 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C45 C44 C43 109.9(4) . . ?
C45 C44 H44A 109.7 . . ?
C43 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
C43 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C49 C45 C46 116.5(4) . . ?
C49 C45 C44 122.2(4) . . ?
C46 C45 C44 121.1(4) . . ?
C47 C46 C45 119.8(4) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
N4 C47 C46 123.4(4) . . ?
N4 C47 H47 118.3 . . ?
C46 C47 H47 118.3 . . ?
N4 C48 C49 123.0(4) . . ?
N4 C48 H48 118.5 . . ?
C49 C48 H48 118.5 . . ?
C45 C49 C48 120.7(4) . . ?
C45 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
N5 C50 C51 123.9(4) . . ?
N5 C50 H50 118.0 . . ?
C51 C50 H50 118.0 . . ?
C50 C51 C52 120.4(5) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C53 C52 C51 116.1(4) . . ?
C53 C52 C55 121.4(4) . . ?
C51 C52 C55 122.5(5) . . ?
C52 C53 C54 120.2(4) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
N5 C54 C53 123.4(4) . . ?
N5 C54 H54 118.3 . . ?
C53 C54 H54 118.3 . . ?
C56 C55 C52 122.0(7) . . ?
C56 C55 H55A 106.8 . . ?
C52 C55 H55A 106.8 . . ?
C56 C55 H55B 106.8 . . ?
C52 C55 H55B 106.8 . . ?
H55A C55 H55B 106.7 . . ?
C57 C56 C55 117.0(8) . . ?
C57 C56 H56A 108.1 . . ?
C55 C56 H56A 108.1 . . ?
C57 C56 H56B 108.1 . . ?
C55 C56 H56B 108.1 . . ?
H56A C56 H56B 107.3 . . ?
C56 C57 C58 118.6(7) . . ?
C56 C57 H57A 107.7 . . ?
C58 C57 H57A 107.7 . . ?
C56 C57 H57B 107.7 . . ?
C58 C57 H57B 107.7 . . ?
H57A C57 H57B 107.1 . . ?
C62 C58 C59 116.0(7) . . ?
C62 C58 C57 118.5(11) . . ?
C59 C58 C57 125.5(9) . . ?
C58 C59 C60 121.6(6) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
N6 C60 C59 120.6(7) . . ?
N6 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
N6 C61 C62 125.3(6) . . ?
N6 C61 H61 117.3 . . ?
C62 C61 H61 117.3 . . ?
C58 C62 C61 120.9(8) . . ?
C58 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C68 N8 C66 120.5(7) . . ?
C68 N8 C67 120.4(9) . . ?
C66 N8 C67 118.8(8) . . ?
N8 C66 H66A 109.5 . . ?
N8 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N8 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N8 C67 H67A 109.5 . . ?
N8 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N8 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O9 C68 N8 127.8(7) . . ?
O9 C68 H68 116.1 . . ?
N8 C68 H68 116.1 . . ?
C65 N7 C63 130.6(11) . . ?
C65 N7 C64 111.7(11) . . ?
C63 N7 C64 117.6(11) . . ?
N7 C63 H63A 109.5 . . ?
N7 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N7 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N7 C64 H64A 109.5 . . ?
N7 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N7 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O10 C65 N7 127.9(15) . . ?
O10 C65 H65 116.0 . . ?
N7 C65 H65 116.0 . . ?
H11A O11 H11B 104.7 . . ?
H12A O12 H12B 104.5 . . ?
H13A O13 H13B 104.5 . . ?

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
Co2 O8 C1 O7 35.4(6) . . . . ?
Co2 O8 C1 C2 -145.7(3) . . . . ?
Co1 O7 C1 O8 -31.8(11) 1_554 . . . ?
Co1 O7 C1 C2 149.3(6) 1_554 . . . ?
O8 C1 C2 C3 19.6(6) . . . . ?
O7 C1 C2 C3 -161.4(4) . . . . ?
O8 C1 C2 C7 -160.1(4) . . . . ?
O7 C1 C2 C7 18.9(6) . . . . ?
C7 C2 C3 C4 -1.5(6) . . . . ?
C1 C2 C3 C4 178.8(4) . . . . ?
C2 C3 C4 C5 3.2(6) . . . . ?
C2 C3 C4 C8 -176.3(4) . . . . ?
C9 N2 C5 C6 -177.5(4) . . . . ?
C15 N2 C5 C6 0.2(7) . . . . ?
C9 N2 C5 C4 0.6(4) . . . . ?
C15 N2 C5 C4 178.4(3) . . . . ?
C3 C4 C5 N2 178.8(3) . . . . ?
C8 C4 C5 N2 -1.5(4) . . . . ?
C3 C4 C5 C6 -2.8(6) . . . . ?
C8 C4 C5 C6 176.8(4) . . . . ?
N2 C5 C6 C7 178.6(4) . . . . ?
C4 C5 C6 C7 0.6(6) . . . . ?
C5 C6 C7 C2 1.2(7) . . . . ?
C3 C2 C7 C6 -0.8(7) . . . . ?
C1 C2 C7 C6 178.9(4) . . . . ?
C3 C4 C8 C13 4.8(8) . . . . ?
C5 C4 C8 C13 -174.8(4) . . . . ?
C3 C4 C8 C9 -178.6(4) . . . . ?
C5 C4 C8 C9 1.8(4) . . . . ?
C5 N2 C9 C10 178.9(4) . . . . ?
C15 N2 C9 C10 1.3(7) . . . . ?
C5 N2 C9 C8 0.5(4) . . . . ?
C15 N2 C9 C8 -177.1(4) . . . . ?
C13 C8 C9 N2 175.7(3) . . . . ?
C4 C8 C9 N2 -1.5(4) . . . . ?
C13 C8 C9 C10 -2.9(6) . . . . ?
C4 C8 C9 C10 180.0(4) . . . . ?
N2 C9 C10 C11 -178.0(4) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C9 C10 C11 C12 1.8(6) . . . . ?
C10 C11 C12 C13 -1.4(6) . . . . ?
C10 C11 C12 C14 178.7(4) . . . . ?
C9 C8 C13 C12 3.3(6) . . . . ?
C4 C8 C13 C12 179.5(4) . . . . ?
C11 C12 C13 C8 -1.3(6) . . . . ?
C14 C12 C13 C8 178.7(4) . . . . ?
Co1 O2 C14 O1 -6.3(4) . . . . ?
Co1 O2 C14 C12 170.9(3) . . . . ?
Co1 O1 C14 O2 6.3(4) . . . . ?
Co1 O1 C14 C12 -170.9(3) . . . . ?
C13 C12 C14 O2 -149.9(4) . . . . ?
C11 C12 C14 O2 30.0(6) . . . . ?
C13 C12 C14 O1 27.2(6) . . . . ?
C11 C12 C14 O1 -152.8(4) . . . . ?
C5 N2 C15 C16 85.8(4) . . . . ?
C9 N2 C15 C16 -96.9(4) . . . . ?
N2 C15 C16 C21 -1.3(5) . . . . ?
N2 C15 C16 C17 178.6(3) . . . . ?
C21 C16 C17 C18 0.3(6) . . . . ?
C15 C16 C17 C18 -179.6(4) . . . . ?
C16 C17 C18 C19 -0.5(6) . . . . ?
C17 C18 C19 C20 0.6(6) . . . . ?
C17 C18 C19 C22 179.5(4) . . . . ?
C18 C19 C20 C21 -0.6(6) . . . . ?
C22 C19 C20 C21 -179.5(4) . . . . ?
C17 C16 C21 C20 -0.3(6) . . . . ?
C15 C16 C21 C20 179.6(4) . . . . ?
C19 C20 C21 C16 0.4(7) . . . . ?
C23 N1 C22 C19 80.8(4) . . . . ?
C30 N1 C22 C19 -81.7(4) . . . . ?
C20 C19 C22 N1 2.6(5) . . . . ?
C18 C19 C22 N1 -176.3(3) . . . . ?
C30 N1 C23 C24 0.0(4) . . . . ?
C22 N1 C23 C24 -164.9(3) . . . . ?
C30 N1 C23 C28 -179.3(4) . . . . ?
C22 N1 C23 C28 15.8(7) . . . . ?
N1 C23 C24 C25 -177.4(3) . . . . ?
C28 C23 C24 C25 2.0(6) . . . . ?
N1 C23 C24 C31 0.9(4) . . . . ?
C28 C23 C24 C31 -179.7(4) . . . . ?
C23 C24 C25 C26 -1.3(6) . . . . ?
C31 C24 C25 C26 -179.1(4) . . . . ?
C24 C25 C26 C27 0.4(6) . . . . ?
C24 C25 C26 C29 -179.4(4) . . . . ?
C25 C26 C27 C28 -0.1(7) . . . . ?
C29 C26 C27 C28 179.7(4) . . . . ?
C26 C27 C28 C23 0.7(7) . . . . ?
N1 C23 C28 C27 177.6(4) . . . . ?
C24 C23 C28 C27 -1.6(6) . . . . ?
Co2 O3 C29 O4 6.4(4) 2 . . . ?
Co2 O3 C29 C26 -171.3(3) 2 . . . ?
Co2 O4 C29 O3 -6.5(4) 2 . . . ?
Co2 O4 C29 C26 171.2(3) 2 . . . ?
C25 C26 C29 O3 159.2(4) . . . . ?
C27 C26 C29 O3 -20.6(6) . . . . ?
C25 C26 C29 O4 -18.5(6) . . . . ?
C27 C26 C29 O4 161.7(4) . . . . ?
C23 N1 C30 C35 176.8(4) . . . . ?
C22 N1 C30 C35 -18.1(6) . . . . ?
C23 N1 C30 C31 -1.0(4) . . . . ?
C22 N1 C30 C31 164.1(3) . . . . ?
C35 C30 C31 C32 3.3(6) . . . . ?
N1 C30 C31 C32 -178.7(3) . . . . ?
C35 C30 C31 C24 -176.4(4) . . . . ?
N1 C30 C31 C24 1.6(4) . . . . ?
C25 C24 C31 C32 -3.3(7) . . . . ?
C23 C24 C31 C32 178.8(4) . . . . ?
C25 C24 C31 C30 176.5(4) . . . . ?
C23 C24 C31 C30 -1.5(4) . . . . ?
C30 C31 C32 C33 -3.5(6) . . . . ?
C24 C31 C32 C33 176.2(4) . . . . ?
C31 C32 C33 C34 0.3(6) . . . . ?
C31 C32 C33 C36 -178.7(4) . . . . ?
C32 C33 C34 C35 3.3(6) . . . . ?
C36 C33 C34 C35 -177.7(4) . . . . ?
N1 C30 C35 C34 -177.4(4) . . . . ?
C31 C30 C35 C34 0.2(6) . . . . ?
C33 C34 C35 C30 -3.5(6) . . . . ?
Co1 O5 C36 O6 -38.7(6) 2 . . . ?
Co1 O5 C36 C33 140.5(3) 2 . . . ?
Co2 O6 C36 O5 -17.6(11) 2_554 . . . ?
Co2 O6 C36 C33 163.1(7) 2_554 . . . ?
C32 C33 C36 O5 -31.0(6) . . . . ?
C34 C33 C36 O5 150.0(4) . . . . ?
C32 C33 C36 O6 148.3(4) . . . . ?
C34 C33 C36 O6 -30.7(6) . . . . ?
C41 N3 C37 C38 0.4(8) . . . . ?
Co2 N3 C37 C38 176.6(4) 2 . . . ?
N3 C37 C38 C39 1.4(8) . . . . ?
C37 C38 C39 C40 -3.5(9) . . . . ?
C37 C38 C39 C42 178.1(5) . . . . ?
C38 C39 C40 C41 4.0(11) . . . . ?
C42 C39 C40 C41 -177.5(7) . . . . ?
C37 N3 C41 C40 0.1(10) . . . . ?
Co2 N3 C41 C40 -175.8(6) 2 . . . ?
C39 C40 C41 N3 -2.4(12) . . . . ?
C38 C39 C42 C43 -98.8(6) . . . . ?
C40 C39 C42 C43 82.9(8) . . . . ?
C39 C42 C43 C44 -172.2(4) . . . . ?
C42 C43 C44 C45 58.4(6) . . . . ?
C43 C44 C45 C49 -106.6(5) . . . . ?
C43 C44 C45 C46 69.1(6) . . . . ?
C49 C45 C46 C47 1.0(7) . . . . ?
C44 C45 C46 C47 -175.0(4) . . . . ?
C48 N4 C47 C46 -1.2(7) . . . . ?
Co1 N4 C47 C46 -175.3(4) . . . . ?
C45 C46 C47 N4 0.5(7) . . . . ?
C47 N4 C48 C49 0.5(7) . . . . ?
Co1 N4 C48 C49 174.5(4) . . . . ?
C46 C45 C49 C48 -1.7(6) . . . . ?
C44 C45 C49 C48 174.2(4) . . . . ?
N4 C48 C49 C45 1.0(7) . . . . ?
C54 N5 C50 C51 0.1(8) . . . . ?
Co1 N5 C50 C51 177.8(5) . . . . ?
N5 C50 C51 C52 1.2(9) . . . . ?
C50 C51 C52 C53 -1.7(8) . . . . ?
C50 C51 C52 C55 179.8(6) . . . . ?
C51 C52 C53 C54 1.1(7) . . . . ?
C55 C52 C53 C54 179.6(5) . . . . ?
C50 N5 C54 C53 -0.7(6) . . . . ?
Co1 N5 C54 C53 -178.5(3) . . . . ?
C52 C53 C54 N5 0.0(6) . . . . ?
C53 C52 C55 C56 -74.8(9) . . . . ?
C51 C52 C55 C56 103.6(8) . . . . ?
C52 C55 C56 C57 -79.6(10) . . . . ?
C55 C56 C57 C58 -52.1(15) . . . . ?
C56 C57 C58 C62 119.5(10) . . . . ?
C56 C57 C58 C59 -61.1(14) . . . . ?
C62 C58 C59 C60 2.5(10) . . . . ?
C57 C58 C59 C60 -176.8(6) . . . . ?
C61 N6 C60 C59 -0.6(6) . . . . ?
Co2 N6 C60 C59 170.4(4) 2_545 . . . ?
C58 C59 C60 N6 -0.9(8) . . . . ?
C60 N6 C61 C62 0.4(7) . . . . ?
Co2 N6 C61 C62 -171.0(4) 2_545 . . . ?
C59 C58 C62 C61 -2.7(9) . . . . ?
C57 C58 C62 C61 176.7(6) . . . . ?
N6 C61 C62 C58 1.4(9) . . . . ?
C66 N8 C68 O9 -3.5(13) . . . . ?
C67 N8 C68 O9 -178.0(10) . . . . ?
C63 N7 C65 O10 -9(3) . . . . ?
C64 N7 C65 O10 173.8(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C15 H15A O4 0.97 2.53 3.406(5) 149.9 2_645
C40 H40 O10 0.93 2.43 3.325(10) 160.8 1_556
C47 H47 O7 0.93 2.56 3.118(5) 118.6 1_556
C48 H48 O1 0.93 2.45 3.077(6) 124.9 .
C50 H50 O5 0.93 2.61 3.148(6) 117.5 2_545
C53 H53 O3 0.93 2.42 3.315(5) 160.2 2_646
C61 H61 O8 0.93 2.60 3.123(6) 116.1 2_545
C64 H64C O9 0.96 2.59 3.509(14) 161.4 .
O11 H11A O1 0.85 2.03 2.859(5) 165.0 2
O11 H11B O9 0.85 2.18 2.943(7) 148.6 .
O12 H12A O4 0.85 2.04 2.870(4) 166.1 .
O12 H12B O11 0.85 2.09 2.936(6) 171.0 .
O13 H13A O2 0.85 2.11 2.943(7) 168.3 .
O13 H13B O10 0.85 2.20 3.007(14) 158.7 1_556

_refine_diff_density_max         0.699
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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 1882634'
_audit_update_record             
;
2018-12-03 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H44 Co2 N6 O8'
_chemical_formula_weight         1094.87

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                   10.8175(5)
_cell_length_b                   13.0914(6)
_cell_length_c                   22.9369(10)
_cell_angle_alpha                96.939(2)
_cell_angle_beta                 99.947(2)
_cell_angle_gamma                100.570(2)
_cell_volume                     3105.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.42

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   0.6637
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.587
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS(Bruker 2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            121101
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.965
_diffrn_reflns_theta_max         27.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14447
_reflns_number_gt                8963
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 D8 VENTURE'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        "'Bruker SAINT"
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0899P)²+0.7300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14447
_refine_ls_number_parameters     685
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1647
_refine_ls_wR_factor_gt          0.1470
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.038
_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 0.12179(4) 0.58464(3) 0.23400(2) 0.02661(12) Uani 1 1 d . . . . .
Co2 Co 0.37166(4) 0.37297(3) 0.26492(2) 0.02551(11) Uani 1 1 d . . . . .
O3 O 0.19287(19) 0.31967(15) 0.21583(9) 0.0361(5) Uani 1 1 d . . . . .
O6 O 0.3065(2) 0.64114(16) 0.27389(10) 0.0399(5) Uani 1 1 d . . . . .
O5 O 0.4321(2) 0.52823(15) 0.29278(10) 0.0405(5) Uani 1 1 d . . . . .
O8 O 0.5623(2) 1.34779(16) 0.30828(9) 0.0394(5) Uani 1 1 d . . . . .
O7 O 0.4132(2) 1.21638(16) 0.25691(9) 0.0367(5) Uani 1 1 d . . . . .
O2 O -0.0720(2) -0.39365(16) 0.19176(11) 0.0458(6) Uani 1 1 d . . . . .
O4 O 0.0637(2) 0.43044(16) 0.22989(10) 0.0438(6) Uani 1 1 d . . . . .
O1 O 0.0893(2) -0.26086(16) 0.22470(10) 0.0404(5) Uani 1 1 d . . . . .
N1 N -0.3365(2) -0.00185(18) 0.15680(10) 0.0309(6) Uani 1 1 d . . . . .
N2 N 0.8358(2) 0.95969(18) 0.33830(10) 0.0281(5) Uani 1 1 d . . . . .
N3 N 0.4494(2) 0.39119(18) 0.18635(10) 0.0306(6) Uani 1 1 d . . . . .
N5 N 0.2940(2) 0.3496(2) 0.34301(11) 0.0358(6) Uani 1 1 d . . . . .
N4 N 0.8229(3) 0.4351(2) -0.14834(11) 0.0436(7) Uani 1 1 d . . . . .
N6 N -0.0669(3) 0.3937(2) 0.68026(11) 0.0400(7) Uani 1 1 d . . . . .
C4 C -0.1238(3) 0.0681(2) 0.18848(12) 0.0257(6) Uani 1 1 d . . . . .
C24 C 0.6233(3) 0.8888(2) 0.30630(12) 0.0261(6) Uani 1 1 d . . . . .
C3 C -0.0142(3) 0.1487(2) 0.20373(12) 0.0259(6) Uani 1 1 d . . . . .
H3 H 0.0666 0.1344 0.2157 0.031 Uiso 1 1 calc R U . . .
C25 C 0.5153(3) 0.8073(2) 0.29275(12) 0.0267(6) Uani 1 1 d . . . . .
H25 H 0.4347 0.8205 0.2788 0.032 Uiso 1 1 calc R U . . .
C2 C -0.0299(3) 0.2510(2) 0.20043(12) 0.0276(6) Uani 1 1 d . . . . .
C5 C -0.2440(3) 0.0909(2) 0.16953(12) 0.0271(6) Uani 1 1 d . . . . .
C27 C 0.7748(3) 1.0422(2) 0.32723(12) 0.0264(6) Uani 1 1 d . . . . .
C26 C 0.6423(3) 1.0010(2) 0.30645(12) 0.0261(6) Uani 1 1 d . . . . .
C20 C 0.5292(3) 0.7064(2) 0.30032(12) 0.0258(6) Uani 1 1 d . . . . .
C23 C 0.7439(3) 0.8675(2) 0.32691(12) 0.0271(6) Uani 1 1 d . . . . .
C8 C -0.1446(3) -0.0453(2) 0.18642(12) 0.0255(6) Uani 1 1 d . . . . .
C32 C 0.5247(3) 1.2506(2) 0.28780(13) 0.0312(7) Uani 1 1 d . . . . .
C9 C -0.2760(3) -0.0846(2) 0.16639(12) 0.0285(6) Uani 1 1 d . . . . .
C21 C 0.6507(3) 0.6871(2) 0.32136(13) 0.0322(7) Uani 1 1 d . . . . .
H21 H 0.6581 0.6191 0.3268 0.039 Uiso 1 1 calc R U . . .
C7 C -0.1524(3) 0.2713(2) 0.18272(13) 0.0321(7) Uani 1 1 d . . . . .
H7 H -0.1606 0.3407 0.1823 0.038 Uiso 1 1 calc R U . . .
C1 C 0.0847(3) 0.3407(2) 0.21673(12) 0.0258(6) Uani 1 1 d . . . . .
C31 C 0.5622(3) 1.0697(2) 0.29210(12) 0.0275(6) Uani 1 1 d . . . . .
H31 H 0.4752 1.0438 0.2766 0.033 Uiso 1 1 calc R U . . .
C13 C -0.0640(3) -0.1135(2) 0.19901(12) 0.0306(7) Uani 1 1 d . . . . .
H13 H 0.0236 -0.0878 0.2129 0.037 Uiso 1 1 calc R U . . .
C30 C 0.6121(3) 1.1768(2) 0.30090(12) 0.0285(6) Uani 1 1 d . . . . .
C36 C 1.0995(3) 0.9840(3) 0.47194(14) 0.0373(7) Uani 1 1 d . . . . .
H36 H 1.1675 0.9738 0.4537 0.045 Uiso 1 1 calc R U . . .
C28 C 0.8270(3) 1.1498(2) 0.33582(13) 0.0344(7) Uani 1 1 d . . . . .
H28 H 0.9145 1.1759 0.3498 0.041 Uiso 1 1 calc R U . . .
C41 C 0.5687(3) 0.4451(2) 0.19060(14) 0.0362(7) Uani 1 1 d . . . . .
H41 H 0.6112 0.4848 0.2274 0.043 Uiso 1 1 calc R U . . .
C22 C 0.7607(3) 0.7664(2) 0.33441(13) 0.0334(7) Uani 1 1 d . . . . .
H22 H 0.8414 0.7527 0.3475 0.040 Uiso 1 1 calc R U . . .
C12 C -0.1147(3) -0.2207(2) 0.19082(13) 0.0321(7) Uani 1 1 d . . . . .
C19 C 0.4139(3) 0.6184(2) 0.28767(12) 0.0274(6) Uani 1 1 d . . . . .
C6 C -0.2609(3) 0.1927(2) 0.16598(13) 0.0343(7) Uani 1 1 d . . . . .
H6 H -0.3414 0.2069 0.1530 0.041 Uiso 1 1 calc R U . . .
C10 C -0.3284(3) -0.1910(2) 0.15896(14) 0.0380(7) Uani 1 1 d . . . . .
H10 H -0.4162 -0.2167 0.1463 0.046 Uiso 1 1 calc R U . . .
C16 C -0.4849(3) -0.0051(2) 0.06144(13) 0.0347(7) Uani 1 1 d . . . . .
C14 C -0.0287(3) -0.2963(2) 0.20259(14) 0.0355(7) Uani 1 1 d . . . . .
C29 C 0.7442(3) 1.2156(2) 0.32288(13) 0.0339(7) Uani 1 1 d . . . . .
H29 H 0.7764 1.2878 0.3288 0.041 Uiso 1 1 calc R U . . .
C34 C 0.9827(3) 0.9857(2) 0.43725(13) 0.0311(7) Uani 1 1 d . . . . .
C11 C -0.2455(3) -0.2573(2) 0.17094(14) 0.0403(8) Uani 1 1 d . . . . .
H11 H -0.2786 -0.3293 0.1655 0.048 Uiso 1 1 calc R U . . .
C35 C 0.8836(3) 1.0025(3) 0.46599(14) 0.0420(8) Uani 1 1 d . . . . .
H35 H 0.8045 1.0048 0.4433 0.050 Uiso 1 1 calc R U . . .
C33 C 0.9670(3) 0.9708(2) 0.36920(13) 0.0355(7) Uani 1 1 d . . . . .
H33A H 1.0198 1.0308 0.3582 0.043 Uiso 1 1 calc R U . . .
H33B H 0.9980 0.9087 0.3561 0.043 Uiso 1 1 calc R U . . .
C40 C 0.6319(3) 0.4453(3) 0.14393(16) 0.0451(9) Uani 1 1 d . . . . .
H40 H 0.7154 0.4840 0.1493 0.054 Uiso 1 1 calc R U . . .
C15 C -0.4694(3) -0.0101(3) 0.12814(14) 0.0384(7) Uani 1 1 d . . . . .
H15A H -0.5020 0.0467 0.1473 0.046 Uiso 1 1 calc R U . . .
H15B H -0.5201 -0.0760 0.1338 0.046 Uiso 1 1 calc R U . . .
C37 C 0.3899(3) 0.3372(3) 0.13261(14) 0.0462(8) Uani 1 1 d . . . . .
H37 H 0.3058 0.3003 0.1281 0.055 Uiso 1 1 calc R U . . .
C49 C 0.2635(3) 0.2563(3) 0.35952(15) 0.0477(9) Uani 1 1 d . . . . .
H49 H 0.2780 0.1983 0.3361 0.057 Uiso 1 1 calc R U . . .
C47 C 0.8858(4) 0.5069(3) -0.10206(16) 0.0603(11) Uani 1 1 d . . . . .
H47 H 0.9589 0.5519 -0.1072 0.072 Uiso 1 1 calc R U . . .
C18 C -0.4300(4) -0.0472(3) -0.03387(16) 0.0627(11) Uani 1 1 d . . . . .
H18 H -0.3805 -0.0802 -0.0563 0.075 Uiso 1 1 calc R U . . .
C53 C 0.2672(4) 0.4286(3) 0.37709(18) 0.0679(13) Uani 1 1 d . . . . .
H53 H 0.2847 0.4954 0.3666 0.081 Uiso 1 1 calc R U . . .
C50 C 0.2116(4) 0.2395(3) 0.40931(15) 0.0502(9) Uani 1 1 d . . . . .
H50 H 0.1930 0.1719 0.4186 0.060 Uiso 1 1 calc R U . . .
C51 C 0.1878(4) 0.3206(3) 0.44429(16) 0.0522(9) Uani 1 1 d . . . . .
C59 C -0.1332(4) 0.3152(3) 0.63681(15) 0.0554(10) Uani 1 1 d . . . . .
H59 H -0.2028 0.2701 0.6451 0.066 Uiso 1 1 calc R U . . .
C39 C 0.5713(4) 0.3878(3) 0.08906(16) 0.0569(10) Uani 1 1 d . . . . .
C48 C 0.8521(4) 0.5205(3) -0.04719(16) 0.0679(12) Uani 1 1 d . . . . .
H48 H 0.9040 0.5705 -0.0162 0.081 Uiso 1 1 calc R U . . .
C58 C 0.0323(4) 0.4562(3) 0.66760(18) 0.0566(10) Uani 1 1 d . . . . .
H58 H 0.0812 0.5110 0.6968 0.068 Uiso 1 1 calc R U . . .
C38 C 0.4469(4) 0.3336(3) 0.08384(16) 0.0609(11) Uani 1 1 d . . . . .
H38 H 0.4020 0.2947 0.0473 0.073 Uiso 1 1 calc R U . . .
C54 C 0.1390(5) 0.3083(3) 0.50221(19) 0.0737(13) Uani 1 1 d . . . . .
H54A H 0.1241 0.2346 0.5066 0.088 Uiso 1 1 calc R U . . .
H54B H 0.2048 0.3466 0.5359 0.088 Uiso 1 1 calc R U . . .
C17 C -0.4156(4) -0.0524(4) 0.02610(17) 0.0691(13) Uani 1 1 d . . . . .
H17 H -0.3568 -0.0892 0.0433 0.083 Uiso 1 1 calc R U . . .
C56 C -0.0078(5) 0.3618(4) 0.56701(19) 0.0749(14) Uani 1 1 d . . . . .
C57 C 0.0657(5) 0.4415(4) 0.6109(2) 0.0762(14) Uani 1 1 d . . . . .
H57 H 0.1369 0.4853 0.6031 0.091 Uiso 1 1 calc R U . . .
C44 C 0.7428(4) 0.4606(4) -0.03838(17) 0.0700(13) Uani 1 1 d . . . . .
C60 C -0.1050(5) 0.2976(4) 0.58165(18) 0.0743(13) Uani 1 1 d . . . . .
H60 H -0.1534 0.2406 0.5538 0.089 Uiso 1 1 calc R U . . .
C52 C 0.2151(5) 0.4173(3) 0.4270(2) 0.0833(16) Uani 1 1 d . . . . .
H52 H 0.1983 0.4757 0.4492 0.100 Uiso 1 1 calc R U . . .
C43 C 0.6993(5) 0.4754(4) 0.02028(18) 0.0879(16) Uani 1 1 d . . . . .
H43A H 0.7725 0.5103 0.0515 0.105 Uiso 1 1 calc R U . . .
H43B H 0.6379 0.5210 0.0175 0.105 Uiso 1 1 calc R U . . .
C55 C 0.0210(5) 0.3463(5) 0.5040(2) 0.1014(19) Uani 1 1 d . . . . .
H55A H -0.0501 0.2963 0.4778 0.122 Uiso 1 1 calc R U . . .
H55B H 0.0277 0.4127 0.4888 0.122 Uiso 1 1 calc R U . . .
C46 C 0.7172(5) 0.3770(4) -0.13939(19) 0.113(2) Uani 1 1 d . U . . .
H46 H 0.6677 0.3263 -0.1707 0.136 Uiso 1 1 calc R U . . .
C42 C 0.6419(6) 0.3795(4) 0.0368(2) 0.1013(17) Uani 1 1 d . U . . .
H42A H 0.7085 0.3404 0.0470 0.122 Uiso 1 1 calc R U . . .
H42B H 0.5815 0.3384 0.0020 0.122 Uiso 1 1 calc R U . . .
C45 C 0.6770(6) 0.3874(5) -0.0865(2) 0.127(2) Uani 1 1 d . U . . .
H45 H 0.6019 0.3431 -0.0829 0.153 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 1.987(2) . ?
Co1 O6 2.010(2) . ?
Co1 O1 2.144(2) 1_565 ?
Co1 N4 2.151(3) 2_665 ?
Co1 N6 2.152(2) 2_566 ?
Co1 O2 2.236(2) 1_565 ?
Co2 O5 2.005(2) . ?
Co2 O3 2.014(2) . ?
Co2 N5 2.137(2) . ?
Co2 N3 2.137(2) . ?
Co2 O7 2.171(2) 1_545 ?
Co2 O8 2.230(2) 1_545 ?
O3 C1 1.253(3) . ?
O6 C19 1.249(3) . ?
O5 C19 1.248(3) . ?
O8 C32 1.267(3) . ?
O8 Co2 2.230(2) 1_565 ?
O7 C32 1.260(4) . ?
O7 Co2 2.171(2) 1_565 ?
O2 C14 1.253(4) . ?
O2 Co1 2.235(2) 1_545 ?
O4 C1 1.249(3) . ?
O1 C14 1.267(4) . ?
O1 Co1 2.144(2) 1_545 ?
N1 C9 1.385(4) . ?
N1 C5 1.389(3) . ?
N1 C15 1.452(4) . ?
N2 C23 1.381(3) . ?
N2 C27 1.392(3) . ?
N2 C33 1.446(4) . ?
N3 C41 1.334(4) . ?
N3 C37 1.335(4) . ?
N5 C49 1.323(4) . ?
N5 C53 1.326(4) . ?
N4 C46 1.314(5) . ?
N4 C47 1.323(4) . ?
N4 Co1 2.151(3) 2_665 ?
N6 C58 1.323(4) . ?
N6 C59 1.341(4) . ?
N6 Co1 2.152(2) 2_566 ?
C4 C5 1.395(4) . ?
C4 C3 1.396(4) . ?
C4 C8 1.454(4) . ?
C24 C25 1.392(4) . ?
C24 C23 1.399(4) . ?
C24 C26 1.445(4) . ?
C3 C2 1.390(4) . ?
C3 H3 0.9300 . ?
C25 C20 1.385(4) . ?
C25 H25 0.9300 . ?
C2 C7 1.400(4) . ?
C2 C1 1.501(4) . ?
C5 C6 1.388(4) . ?
C27 C28 1.393(4) . ?
C27 C26 1.411(4) . ?
C26 C31 1.388(4) . ?
C20 C21 1.399(4) . ?
C20 C19 1.494(4) . ?
C23 C22 1.395(4) . ?
C8 C13 1.379(4) . ?
C8 C9 1.395(4) . ?
C32 C30 1.491(4) . ?
C9 C10 1.381(4) . ?
C21 C22 1.389(4) . ?
C21 H21 0.9300 . ?
C7 C6 1.375(4) . ?
C7 H7 0.9300 . ?
C31 C30 1.384(4) . ?
C31 H31 0.9300 . ?
C13 C12 1.387(4) . ?
C13 H13 0.9300 . ?
C30 C29 1.406(4) . ?
C36 C34 1.377(4) . ?
C36 C35 1.389(4) 2_776 ?
C36 H36 0.9300 . ?
C28 C29 1.373(4) . ?
C28 H28 0.9300 . ?
C41 C40 1.366(4) . ?
C41 H41 0.9300 . ?
C22 H22 0.9300 . ?
C12 C11 1.384(4) . ?
C12 C14 1.494(4) . ?
C6 H6 0.9300 . ?
C10 C11 1.375(4) . ?
C10 H10 0.9300 . ?
C16 C18 1.361(5) 2_455 ?
C16 C17 1.364(5) . ?
C16 C15 1.521(4) . ?
C29 H29 0.9300 . ?
C34 C35 1.388(4) . ?
C34 C33 1.525(4) . ?
C11 H11 0.9300 . ?
C35 C36 1.389(4) 2_776 ?
C35 H35 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C40 C39 1.373(5) . ?
C40 H40 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C37 C38 1.368(5) . ?
C37 H37 0.9300 . ?
C49 C50 1.380(4) . ?
C49 H49 0.9300 . ?
C47 C48 1.370(5) . ?
C47 H47 0.9300 . ?
C18 C16 1.361(5) 2_455 ?
C18 C17 1.369(5) . ?
C18 H18 0.9300 . ?
C53 C52 1.373(5) . ?
C53 H53 0.9300 . ?
C50 C51 1.343(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.368(5) . ?
C51 C54 1.527(5) . ?
C59 C60 1.355(5) . ?
C59 H59 0.9300 . ?
C39 C38 1.379(5) . ?
C39 C42 1.532(5) . ?
C48 C44 1.354(5) . ?
C48 H48 0.9300 . ?
C58 C57 1.410(5) . ?
C58 H58 0.9300 . ?
C38 H38 0.9300 . ?
C54 C55 1.457(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C17 H17 0.9300 . ?
C56 C60 1.338(6) . ?
C56 C57 1.378(7) . ?
C56 C55 1.528(6) . ?
C57 H57 0.9300 . ?
C44 C45 1.366(6) . ?
C44 C43 1.503(5) . ?
C60 H60 0.9300 . ?
C52 H52 0.9300 . ?
C43 C42 1.420(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C46 C45 1.358(6) . ?
C46 H46 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C45 H45 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Co1 O6 114.34(9) . . ?
O4 Co1 O1 153.03(9) . 1_565 ?
O6 Co1 O1 92.26(8) . 1_565 ?
O4 Co1 N4 92.20(10) . 2_665 ?
O6 Co1 N4 89.88(10) . 2_665 ?
O1 Co1 N4 92.18(10) 1_565 2_665 ?
O4 Co1 N6 88.45(10) . 2_566 ?
O6 Co1 N6 89.89(10) . 2_566 ?
O1 Co1 N6 87.21(9) 1_565 2_566 ?
N4 Co1 N6 179.34(10) 2_665 2_566 ?
O4 Co1 O2 93.63(9) . 1_565 ?
O6 Co1 O2 151.92(8) . 1_565 ?
O1 Co1 O2 59.66(8) 1_565 1_565 ?
N4 Co1 O2 91.55(10) 2_665 1_565 ?
N6 Co1 O2 88.36(10) 2_566 1_565 ?
O5 Co2 O3 118.49(9) . . ?
O5 Co2 N5 92.72(9) . . ?
O3 Co2 N5 88.01(9) . . ?
O5 Co2 N3 88.99(9) . . ?
O3 Co2 N3 91.73(9) . . ?
N5 Co2 N3 178.19(9) . . ?
O5 Co2 O7 149.14(9) . 1_545 ?
O3 Co2 O7 92.22(8) . 1_545 ?
N5 Co2 O7 91.21(9) . 1_545 ?
N3 Co2 O7 87.01(8) . 1_545 ?
O5 Co2 O8 89.66(8) . 1_545 ?
O3 Co2 O8 151.82(8) . 1_545 ?
N5 Co2 O8 92.05(9) . 1_545 ?
N3 Co2 O8 87.33(8) . 1_545 ?
O7 Co2 O8 59.60(8) 1_545 1_545 ?
C1 O3 Co2 135.96(19) . . ?
C19 O6 Co1 144.89(19) . . ?
C19 O5 Co2 147.1(2) . . ?
C32 O8 Co2 88.80(18) . 1_565 ?
C32 O7 Co2 91.64(17) . 1_565 ?
C14 O2 Co1 88.26(19) . 1_545 ?
C1 O4 Co1 147.4(2) . . ?
C14 O1 Co1 92.04(17) . 1_545 ?
C9 N1 C5 108.4(2) . . ?
C9 N1 C15 126.4(2) . . ?
C5 N1 C15 124.3(2) . . ?
C23 N2 C27 108.5(2) . . ?
C23 N2 C33 124.7(2) . . ?
C27 N2 C33 125.5(2) . . ?
C41 N3 C37 116.7(3) . . ?
C41 N3 Co2 120.6(2) . . ?
C37 N3 Co2 121.9(2) . . ?
C49 N5 C53 115.0(3) . . ?
C49 N5 Co2 123.5(2) . . ?
C53 N5 Co2 121.5(2) . . ?
C46 N4 C47 114.6(3) . . ?
C46 N4 Co1 120.8(3) . 2_665 ?
C47 N4 Co1 124.6(2) . 2_665 ?
C58 N6 C59 116.8(3) . . ?
C58 N6 Co1 122.3(2) . 2_566 ?
C59 N6 Co1 120.9(2) . 2_566 ?
C5 C4 C3 120.3(2) . . ?
C5 C4 C8 106.4(2) . . ?
C3 C4 C8 133.3(3) . . ?
C25 C24 C23 119.6(2) . . ?
C25 C24 C26 133.6(3) . . ?
C23 C24 C26 106.7(2) . . ?
C2 C3 C4 117.9(3) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C20 C25 C24 119.3(3) . . ?
C20 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C3 C2 C7 120.4(3) . . ?
C3 C2 C1 120.0(3) . . ?
C7 C2 C1 119.6(2) . . ?
C6 C5 N1 128.3(3) . . ?
C6 C5 C4 122.5(3) . . ?
N1 C5 C4 109.2(2) . . ?
N2 C27 C28 129.1(3) . . ?
N2 C27 C26 108.7(2) . . ?
C28 C27 C26 122.2(3) . . ?
C31 C26 C27 118.7(2) . . ?
C31 C26 C24 134.7(3) . . ?
C27 C26 C24 106.5(2) . . ?
C25 C20 C21 120.1(3) . . ?
C25 C20 C19 120.0(3) . . ?
C21 C20 C19 119.9(2) . . ?
N2 C23 C22 128.3(3) . . ?
N2 C23 C24 109.5(2) . . ?
C22 C23 C24 122.2(3) . . ?
C13 C8 C9 119.8(3) . . ?
C13 C8 C4 133.5(3) . . ?
C9 C8 C4 106.7(2) . . ?
O7 C32 O8 120.0(3) . . ?
O7 C32 C30 120.2(3) . . ?
O8 C32 C30 119.9(3) . . ?
C10 C9 N1 129.3(3) . . ?
C10 C9 C8 121.6(3) . . ?
N1 C9 C8 109.2(2) . . ?
C22 C21 C20 122.1(3) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C6 C7 C2 122.6(3) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
O4 C1 O3 125.4(3) . . ?
O4 C1 C2 116.8(3) . . ?
O3 C1 C2 117.7(2) . . ?
C30 C31 C26 119.9(3) . . ?
C30 C31 H31 120.1 . . ?
C26 C31 H31 120.1 . . ?
C8 C13 C12 119.4(3) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 C32 119.6(3) . . ?
C29 C30 C32 120.4(3) . . ?
C34 C36 C35 120.5(3) . 2_776 ?
C34 C36 H36 119.7 . . ?
C35 C36 H36 119.7 2_776 . ?
C29 C28 C27 117.4(3) . . ?
C29 C28 H28 121.3 . . ?
C27 C28 H28 121.3 . . ?
N3 C41 C40 123.6(3) . . ?
N3 C41 H41 118.2 . . ?
C40 C41 H41 118.2 . . ?
C21 C22 C23 116.7(3) . . ?
C21 C22 H22 121.7 . . ?
C23 C22 H22 121.7 . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 C14 120.2(3) . . ?
C13 C12 C14 120.3(3) . . ?
O5 C19 O6 125.0(3) . . ?
O5 C19 C20 117.5(3) . . ?
O6 C19 C20 117.5(2) . . ?
C7 C6 C5 116.4(3) . . ?
C7 C6 H6 121.8 . . ?
C5 C6 H6 121.8 . . ?
C11 C10 C9 117.4(3) . . ?
C11 C10 H10 121.3 . . ?
C9 C10 H10 121.3 . . ?
C18 C16 C17 116.5(3) 2_455 . ?
C18 C16 C15 121.1(3) 2_455 . ?
C17 C16 C15 122.5(3) . . ?
O2 C14 O1 119.8(3) . . ?
O2 C14 C12 121.0(3) . . ?
O1 C14 C12 119.2(3) . . ?
C28 C29 C30 121.8(3) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C36 C34 C35 118.3(3) . . ?
C36 C34 C33 119.3(3) . . ?
C35 C34 C33 122.4(3) . . ?
C10 C11 C12 122.3(3) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C34 C35 C36 121.2(3) . 2_776 ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 2_776 . ?
N2 C33 C34 113.3(2) . . ?
N2 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
N2 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C41 C40 C39 119.4(3) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
N1 C15 C16 112.4(2) . . ?
N1 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
N1 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
N3 C37 C38 123.0(3) . . ?
N3 C37 H37 118.5 . . ?
C38 C37 H37 118.5 . . ?
N5 C49 C50 124.2(3) . . ?
N5 C49 H49 117.9 . . ?
C50 C49 H49 117.9 . . ?
N4 C47 C48 125.4(3) . . ?
N4 C47 H47 117.3 . . ?
C48 C47 H47 117.3 . . ?
C16 C18 C17 121.5(3) 2_455 . ?
C16 C18 H18 119.2 2_455 . ?
C17 C18 H18 119.2 . . ?
N5 C53 C52 123.7(3) . . ?
N5 C53 H53 118.2 . . ?
C52 C53 H53 118.2 . . ?
C51 C50 C49 120.1(3) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 116.6(3) . . ?
C50 C51 C54 122.5(3) . . ?
C52 C51 C54 120.8(3) . . ?
N6 C59 C60 124.1(4) . . ?
N6 C59 H59 118.0 . . ?
C60 C59 H59 118.0 . . ?
C40 C39 C38 117.4(3) . . ?
C40 C39 C42 121.1(4) . . ?
C38 C39 C42 121.4(4) . . ?
C44 C48 C47 119.6(4) . . ?
C44 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
N6 C58 C57 121.5(4) . . ?
N6 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C37 C38 C39 119.8(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C55 C54 C51 113.2(4) . . ?
C55 C54 H54A 108.9 . . ?
C51 C54 H54A 108.9 . . ?
C55 C54 H54B 108.9 . . ?
C51 C54 H54B 108.9 . . ?
H54A C54 H54B 107.7 . . ?
C16 C17 C18 122.0(3) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C60 C56 C57 117.6(4) . . ?
C60 C56 C55 121.0(5) . . ?
C57 C56 C55 121.4(5) . . ?
C56 C57 C58 119.7(4) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C48 C44 C45 114.9(4) . . ?
C48 C44 C43 121.5(4) . . ?
C45 C44 C43 123.6(4) . . ?
C56 C60 C59 120.3(5) . . ?
C56 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C51 C52 C53 120.3(4) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C42 C43 C44 113.2(4) . . ?
C42 C43 H43A 108.9 . . ?
C44 C43 H43A 108.9 . . ?
C42 C43 H43B 108.9 . . ?
C44 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C54 C55 C56 112.9(4) . . ?
C54 C55 H55A 109.0 . . ?
C56 C55 H55A 109.0 . . ?
C54 C55 H55B 109.0 . . ?
C56 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
N4 C46 C45 123.1(4) . . ?
N4 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?
C43 C42 C39 116.9(4) . . ?
C43 C42 H42A 108.1 . . ?
C39 C42 H42A 108.1 . . ?
C43 C42 H42B 108.1 . . ?
C39 C42 H42B 108.1 . . ?
H42A C42 H42B 107.3 . . ?
C46 C45 C44 122.4(4) . . ?
C46 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?

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
C5 C4 C3 C2 1.2(4) . . . . ?
C8 C4 C3 C2 179.9(3) . . . . ?
C23 C24 C25 C20 0.4(4) . . . . ?
C26 C24 C25 C20 -176.5(3) . . . . ?
C4 C3 C2 C7 0.5(4) . . . . ?
C4 C3 C2 C1 179.6(2) . . . . ?
C9 N1 C5 C6 179.8(3) . . . . ?
C15 N1 C5 C6 9.9(5) . . . . ?
C9 N1 C5 C4 -1.1(3) . . . . ?
C15 N1 C5 C4 -171.1(3) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
C8 C4 C5 C6 179.8(3) . . . . ?
C3 C4 C5 N1 179.7(2) . . . . ?
C8 C4 C5 N1 0.7(3) . . . . ?
C23 N2 C27 C28 175.9(3) . . . . ?
C33 N2 C27 C28 8.8(5) . . . . ?
C23 N2 C27 C26 -2.0(3) . . . . ?
C33 N2 C27 C26 -169.1(2) . . . . ?
N2 C27 C26 C31 -179.6(2) . . . . ?
C28 C27 C26 C31 2.3(4) . . . . ?
N2 C27 C26 C24 1.2(3) . . . . ?
C28 C27 C26 C24 -176.9(3) . . . . ?
C25 C24 C26 C31 -1.8(6) . . . . ?
C23 C24 C26 C31 -178.9(3) . . . . ?
C25 C24 C26 C27 177.3(3) . . . . ?
C23 C24 C26 C27 0.1(3) . . . . ?
C24 C25 C20 C21 0.0(4) . . . . ?
C24 C25 C20 C19 178.3(2) . . . . ?
C27 N2 C23 C22 -177.0(3) . . . . ?
C33 N2 C23 C22 -9.8(5) . . . . ?
C27 N2 C23 C24 2.1(3) . . . . ?
C33 N2 C23 C24 169.4(2) . . . . ?
C25 C24 C23 N2 -179.0(2) . . . . ?
C26 C24 C23 N2 -1.4(3) . . . . ?
C25 C24 C23 C22 0.2(4) . . . . ?
C26 C24 C23 C22 177.8(3) . . . . ?
C5 C4 C8 C13 179.1(3) . . . . ?
C3 C4 C8 C13 0.3(5) . . . . ?
C5 C4 C8 C9 0.0(3) . . . . ?
C3 C4 C8 C9 -178.8(3) . . . . ?
Co2 O7 C32 O8 0.2(3) 1_565 . . . ?
Co2 O7 C32 C30 179.5(2) 1_565 . . . ?
Co2 O8 C32 O7 -0.2(3) 1_565 . . . ?
Co2 O8 C32 C30 -179.5(2) 1_565 . . . ?
C5 N1 C9 C10 -179.1(3) . . . . ?
C15 N1 C9 C10 -9.5(5) . . . . ?
C5 N1 C9 C8 1.1(3) . . . . ?
C15 N1 C9 C8 170.8(3) . . . . ?
C13 C8 C9 C10 0.3(4) . . . . ?
C4 C8 C9 C10 179.6(3) . . . . ?
C13 C8 C9 N1 -180.0(2) . . . . ?
C4 C8 C9 N1 -0.7(3) . . . . ?
C25 C20 C21 C22 -1.0(4) . . . . ?
C19 C20 C21 C22 -179.3(3) . . . . ?
C3 C2 C7 C6 -2.3(4) . . . . ?
C1 C2 C7 C6 178.6(3) . . . . ?
Co1 O4 C1 O3 25.6(6) . . . . ?
Co1 O4 C1 C2 -154.1(3) . . . . ?
Co2 O3 C1 O4 36.9(4) . . . . ?
Co2 O3 C1 C2 -143.4(2) . . . . ?
C3 C2 C1 O4 -159.7(3) . . . . ?
C7 C2 C1 O4 19.4(4) . . . . ?
C3 C2 C1 O3 20.6(4) . . . . ?
C7 C2 C1 O3 -160.3(3) . . . . ?
C27 C26 C31 C30 -2.9(4) . . . . ?
C24 C26 C31 C30 176.1(3) . . . . ?
C9 C8 C13 C12 0.8(4) . . . . ?
C4 C8 C13 C12 -178.2(3) . . . . ?
C26 C31 C30 C29 1.6(4) . . . . ?
C26 C31 C30 C32 -177.5(2) . . . . ?
O7 C32 C30 C31 -15.7(4) . . . . ?
O8 C32 C30 C31 163.7(3) . . . . ?
O7 C32 C30 C29 165.2(3) . . . . ?
O8 C32 C30 C29 -15.4(4) . . . . ?
N2 C27 C28 C29 -178.0(3) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C37 N3 C41 C40 -1.7(5) . . . . ?
Co2 N3 C41 C40 168.6(2) . . . . ?
C20 C21 C22 C23 1.5(4) . . . . ?
N2 C23 C22 C21 177.9(3) . . . . ?
C24 C23 C22 C21 -1.1(4) . . . . ?
C8 C13 C12 C11 -0.9(4) . . . . ?
C8 C13 C12 C14 178.4(3) . . . . ?
Co2 O5 C19 O6 31.8(5) . . . . ?
Co2 O5 C19 C20 -149.6(3) . . . . ?
Co1 O6 C19 O5 -22.1(5) . . . . ?
Co1 O6 C19 C20 159.4(2) . . . . ?
C25 C20 C19 O5 177.1(2) . . . . ?
C21 C20 C19 O5 -4.6(4) . . . . ?
C25 C20 C19 O6 -4.3(4) . . . . ?
C21 C20 C19 O6 174.0(3) . . . . ?
C2 C7 C6 C5 2.3(4) . . . . ?
N1 C5 C6 C7 178.4(3) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
N1 C9 C10 C11 179.0(3) . . . . ?
C8 C9 C10 C11 -1.3(4) . . . . ?
Co1 O2 C14 O1 4.9(3) 1_545 . . . ?
Co1 O2 C14 C12 -174.0(3) 1_545 . . . ?
Co1 O1 C14 O2 -5.1(3) 1_545 . . . ?
Co1 O1 C14 C12 173.8(2) 1_545 . . . ?
C11 C12 C14 O2 3.8(5) . . . . ?
C13 C12 C14 O2 -175.4(3) . . . . ?
C11 C12 C14 O1 -175.1(3) . . . . ?
C13 C12 C14 O1 5.7(4) . . . . ?
C27 C28 C29 C30 -1.0(4) . . . . ?
C31 C30 C29 C28 0.4(4) . . . . ?
C32 C30 C29 C28 179.5(3) . . . . ?
C35 C36 C34 C35 0.9(5) 2_776 . . . ?
C35 C36 C34 C33 179.9(3) 2_776 . . . ?
C9 C10 C11 C12 1.2(5) . . . . ?
C13 C12 C11 C10 -0.2(5) . . . . ?
C14 C12 C11 C10 -179.4(3) . . . . ?
C36 C34 C35 C36 -0.9(5) . . . 2_776 ?
C33 C34 C35 C36 -179.9(3) . . . 2_776 ?
C23 N2 C33 C34 -81.1(3) . . . . ?
C27 N2 C33 C34 84.0(3) . . . . ?
C36 C34 C33 N2 171.9(3) . . . . ?
C35 C34 C33 N2 -9.1(4) . . . . ?
N3 C41 C40 C39 0.4(5) . . . . ?
C9 N1 C15 C16 -93.8(3) . . . . ?
C5 N1 C15 C16 74.3(4) . . . . ?
C18 C16 C15 N1 -141.4(3) 2_455 . . . ?
C17 C16 C15 N1 38.7(4) . . . . ?
C41 N3 C37 C38 1.6(5) . . . . ?
Co2 N3 C37 C38 -168.5(3) . . . . ?
C53 N5 C49 C50 -2.1(6) . . . . ?
Co2 N5 C49 C50 -179.0(3) . . . . ?
C46 N4 C47 C48 3.0(7) . . . . ?
Co1 N4 C47 C48 -179.9(3) 2_665 . . . ?
C49 N5 C53 C52 1.8(6) . . . . ?
Co2 N5 C53 C52 178.8(4) . . . . ?
N5 C49 C50 C51 0.6(6) . . . . ?
C49 C50 C51 C52 1.3(6) . . . . ?
C49 C50 C51 C54 -175.8(4) . . . . ?
C58 N6 C59 C60 -0.6(6) . . . . ?
Co1 N6 C59 C60 179.3(3) 2_566 . . . ?
C41 C40 C39 C38 1.0(5) . . . . ?
C41 C40 C39 C42 -175.6(4) . . . . ?
N4 C47 C48 C44 -3.4(8) . . . . ?
C59 N6 C58 C57 0.7(5) . . . . ?
Co1 N6 C58 C57 -179.2(3) 2_566 . . . ?
N3 C37 C38 C39 -0.3(6) . . . . ?
C40 C39 C38 C37 -1.1(6) . . . . ?
C42 C39 C38 C37 175.5(4) . . . . ?
C50 C51 C54 C55 -125.1(5) . . . . ?
C52 C51 C54 C55 58.0(6) . . . . ?
C18 C16 C17 C18 0.4(7) 2_455 . . . ?
C15 C16 C17 C18 -179.8(4) . . . . ?
C16 C18 C17 C16 -0.4(7) 2_455 . . . ?
C60 C56 C57 C58 -3.5(7) . . . . ?
C55 C56 C57 C58 177.0(4) . . . . ?
N6 C58 C57 C56 1.4(6) . . . . ?
C47 C48 C44 C45 2.2(8) . . . . ?
C47 C48 C44 C43 -177.6(5) . . . . ?
C57 C56 C60 C59 3.7(7) . . . . ?
C55 C56 C60 C59 -176.9(4) . . . . ?
N6 C59 C60 C56 -1.7(7) . . . . ?
C50 C51 C52 C53 -1.6(7) . . . . ?
C54 C51 C52 C53 175.5(5) . . . . ?
N5 C53 C52 C51 0.0(8) . . . . ?
C48 C44 C43 C42 -143.0(5) . . . . ?
C45 C44 C43 C42 37.3(8) . . . . ?
C51 C54 C55 C56 -164.4(4) . . . . ?
C60 C56 C55 C54 -109.4(6) . . . . ?
C57 C56 C55 C54 70.0(6) . . . . ?
C47 N4 C46 C45 -1.7(9) . . . . ?
Co1 N4 C46 C45 -178.9(5) 2_665 . . . ?
C44 C43 C42 C39 -168.4(4) . . . . ?
C40 C39 C42 C43 -55.5(7) . . . . ?
C38 C39 C42 C43 128.1(5) . . . . ?
N4 C46 C45 C44 0.9(12) . . . . ?
C48 C44 C45 C46 -1.1(10) . . . . ?
C43 C44 C45 C46 178.7(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C40 H40 O2 0.93 2.51 3.414(4) 163.9 1_665
C37 H37 O3 0.93 2.54 3.094(4) 118.6 .
C49 H49 O7 0.93 2.53 3.125(4) 122.3 1_545
C53 H53 O5 0.93 2.54 3.094(4) 118.5 .
C59 H59 O6 0.93 2.60 3.078(4) 112.7 2_566
C46 H46 O6 0.93 2.51 3.028(5) 115.6 2_665

_refine_diff_density_max         0.669
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.073



