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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1836596'
_audit_update_record             
;
2018-04-12 deposited with the CCDC.
2018-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H24 Co N2 O8'
_chemical_formula_sum            'C38 H24 Co N2 O8'
_chemical_formula_weight         695.52

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   4.8969(7)
_cell_length_b                   14.198(2)
_cell_length_c                   14.446(2)
_cell_angle_alpha                110.345(3)
_cell_angle_beta                 91.603(3)
_cell_angle_gamma                94.335(3)
_cell_volume                     937.4(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1122
_cell_measurement_theta_min      2.505
_cell_measurement_theta_max      24.555

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             357
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5234
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3240
_reflns_number_gt                2457
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0997P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3240
_refine_ls_number_parameters     325
_refine_ls_number_restraints     1256
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1733
_refine_ls_wR_factor_gt          0.1593
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      0.894
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1' N 0.6217(5) 0.55200(16) 0.15938(16) 0.017 Uani 0.51 1 d PU . 2
N1 N 0.4057(5) 0.4356(2) -0.1565(2) 0.030 Uani 0.49 1 d PU . 1
Co1 Co 0.5000 0.5000 0.0000 0.02056(8) Uani 1 2 d SU . .
O1 O 0.2262(2) 0.39324(8) 0.02687(7) 0.0257(3) Uani 1 1 d . . .
O2 O -0.2017(2) 0.39681(8) -0.03093(7) 0.0265(3) Uani 1 1 d . . .
O3 O -0.7930(3) 0.08464(10) -0.03551(9) 0.0448(4) Uani 1 1 d . . .
O4 O -0.7803(3) 0.04742(9) 0.10161(9) 0.0449(4) Uani 1 1 d . . .
C1 C 0.5836(7) 0.4304(3) 0.7751(2) 0.0295(7) Uani 0.4929(12) 1 d PU . 1
H1A H 0.7675 0.4487 0.7960 0.035 Uiso 0.4929(12) 1 calc PR . 1
C2 C 0.5173(7) 0.3999(3) 0.6752(2) 0.0326(6) Uani 0.4929(12) 1 d PU . 1
H2A H 0.6572 0.3944 0.6319 0.039 Uiso 0.4929(12) 1 calc PR . 1
C3 C 0.2453(7) 0.3770(3) 0.6372(2) 0.0268(6) Uani 0.4929(12) 1 d PU . 1
C4 C 0.0508(7) 0.3915(2) 0.7098(2) 0.0277(6) Uani 0.4929(12) 1 d PU . 1
H4A H -0.1353 0.3784 0.6909 0.033 Uiso 0.4929(12) 1 calc PR . 1
C5 C 0.1336(7) 0.4247(2) 0.8079(2) 0.0276(6) Uani 0.4929(12) 1 d PU . 1
H5A H -0.0005 0.4409 0.8538 0.033 Uiso 0.4929(12) 1 calc PR . 1
C1' C 0.4057(6) 0.5053(2) 0.7926(2) 0.0272(6) Uani 0.5071(12) 1 d PU . 2
H1'A H 0.4774 0.5715 0.8260 0.033 Uiso 0.5071(12) 1 calc PR . 2
C2' C 0.3359(6) 0.4767(3) 0.6921(2) 0.0301(6) Uani 0.5071(12) 1 d PU . 2
H2'A H 0.3500 0.5247 0.6617 0.036 Uiso 0.5071(12) 1 calc PR . 2
C3' C 0.2461(7) 0.3782(3) 0.6371(2) 0.0268(6) Uani 0.5071(12) 1 d PU . 2
C4' C 0.2370(7) 0.3087(3) 0.6881(2) 0.0326(6) Uani 0.5071(12) 1 d PU . 2
H4'A H 0.1823 0.2407 0.6550 0.039 Uiso 0.5071(12) 1 calc PR . 2
C5' C 0.3118(7) 0.3447(3) 0.7886(2) 0.0311(7) Uani 0.5071(12) 1 d PU . 2
H5'A H 0.3180 0.2994 0.8221 0.037 Uiso 0.5071(12) 1 calc PR . 2
C6 C 0.1612(6) 0.3451(2) 0.5309(2) 0.0265(5) Uani 0.5116(13) 1 d PU . 1
C9 C -0.0153(6) 0.2890(2) 0.3288(2) 0.0249(6) Uani 0.5116(13) 1 d PU . 1
C7 C 0.3349(7) 0.3623(3) 0.4619(2) 0.0322(6) Uani 0.5116(13) 1 d PU . 1
H7A H 0.5114 0.3932 0.4825 0.039 Uiso 0.5116(13) 1 calc PR . 1
C8 C 0.2482(6) 0.3344(2) 0.3654(2) 0.0278(6) Uani 0.5116(13) 1 d PU . 1
H8A H 0.3697 0.3459 0.3214 0.033 Uiso 0.5116(13) 1 calc PR . 1
C10 C -0.1875(7) 0.2728(3) 0.3989(2) 0.0337(6) Uani 0.5116(13) 1 d PU . 1
H10C H -0.3667 0.2447 0.3790 0.040 Uiso 0.5116(13) 1 calc PR . 1
C11 C -0.0988(6) 0.2972(2) 0.4959(2) 0.0314(6) Uani 0.5116(13) 1 d PU . 1
H11C H -0.2150 0.2814 0.5393 0.038 Uiso 0.5116(13) 1 calc PR . 1
C7' C 0.1427(7) 0.4168(3) 0.4838(2) 0.0298(6) Uani 0.4884(13) 1 d PU . 2
H7'A H 0.1881 0.4849 0.5196 0.036 Uiso 0.4884(13) 1 calc PR . 2
C10' C 0.0066(7) 0.2192(3) 0.3718(2) 0.0316(6) Uani 0.4884(13) 1 d PU . 2
H10A H -0.0347 0.1513 0.3341 0.038 Uiso 0.4884(13) 1 calc PR . 2
C8' C 0.0588(7) 0.3884(2) 0.3867(2) 0.0272(6) Uani 0.4884(13) 1 d PU . 2
H8'A H 0.0519 0.4377 0.3580 0.033 Uiso 0.4884(13) 1 calc PR . 2
C11' C 0.0909(7) 0.2450(3) 0.4709(2) 0.0299(6) Uani 0.4884(13) 1 d PU . 2
H11A H 0.0998 0.1943 0.4975 0.036 Uiso 0.4884(13) 1 calc PR . 2
C6' C 0.1633(8) 0.3462(3) 0.5322(3) 0.0269(6) Uani 0.4884(13) 1 d PU . 2
C9' C -0.0175(7) 0.2879(3) 0.3284(2) 0.0251(6) Uani 0.4884(13) 1 d PU . 2
C12 C -0.1208(3) 0.26299(12) 0.22545(11) 0.0243(4) Uani 1 1 d U . .
C13 C -0.0151(3) 0.31702(12) 0.16714(10) 0.0243(4) Uani 1 1 d U . .
H13 H 0.1374 0.3634 0.1916 0.029 Uiso 1 1 calc R . .
C14 C -0.1330(3) 0.30299(11) 0.07353(10) 0.0229(4) Uani 1 1 d U . .
C15 C -0.3561(3) 0.23258(12) 0.03534(11) 0.0245(4) Uani 1 1 d U . .
H15 H -0.4408 0.2245 -0.0257 0.029 Uiso 1 1 calc R . .
C16 C -0.4529(3) 0.17351(12) 0.08992(11) 0.0231(4) Uani 1 1 d U . .
C17 C -0.3389(3) 0.19017(12) 0.18438(11) 0.0263(4) Uani 1 1 d U . .
H17 H -0.4098 0.1520 0.2205 0.032 Uiso 1 1 calc R . .
C18 C -0.0278(3) 0.36884(11) 0.01845(10) 0.0204(4) Uani 1 1 d U . .
C19 C -0.6896(3) 0.09712(12) 0.04976(11) 0.0246(4) Uani 1 1 d U . .
H3AA H -0.945(6) 0.052(2) -0.050(2) 0.120(10) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1' C1' 1.242(4) 2_666 ?
N1' C5' 1.404(4) 2_666 ?
N1' Co1 2.208(2) . ?
N1 C1 1.323(4) 1_554 ?
N1 C5 1.393(4) 1_554 ?
N1 Co1 2.145(3) . ?
Co1 O1 2.0920(11) . ?
Co1 O1 2.0921(11) 2_665 ?
Co1 O2 2.0940(11) 2_565 ?
Co1 O2 2.0941(11) 1_655 ?
Co1 N1 2.145(3) 2_665 ?
Co1 N1' 2.208(2) 2_665 ?
O1 C18 1.2568(17) . ?
O2 C18 1.2672(19) . ?
O2 Co1 2.0941(11) 1_455 ?
O3 C19 1.267(2) . ?
O3 H3AA 0.83(3) . ?
O4 C19 1.263(2) . ?
C1 N1 1.323(4) 1_556 ?
C1 C2 1.375(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.397(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.409(5) . ?
C3 C6 1.479(4) . ?
C4 C5 1.366(4) . ?
C4 H4A 0.9300 . ?
C5 N1 1.393(4) 1_556 ?
C5 H5A 0.9300 . ?
C1' N1' 1.242(4) 2_666 ?
C1' C2' 1.389(4) . ?
C1' H1'A 0.9300 . ?
C2' C3' 1.377(5) . ?
C2' H2'A 0.9300 . ?
C3' C4' 1.422(6) . ?
C3' C6' 1.457(5) . ?
C4' C5' 1.389(4) . ?
C4' H4'A 0.9300 . ?
C5' N1' 1.404(4) 2_666 ?
C5' H5'A 0.9300 . ?
C6 C11 1.390(4) . ?
C6 C7 1.400(5) . ?
C9 C8 1.399(4) . ?
C9 C10 1.403(5) . ?
C9 C12 1.476(3) . ?
C7 C8 1.356(4) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C10 C11 1.370(4) . ?
C10 H10C 0.9300 . ?
C11 H11C 0.9300 . ?
C7' C8' 1.360(4) . ?
C7' C6' 1.416(6) . ?
C7' H7'A 0.9300 . ?
C10' C9' 1.341(6) . ?
C10' C11' 1.390(4) . ?
C10' H10A 0.9300 . ?
C8' C9' 1.397(5) . ?
C8' H8'A 0.9300 . ?
C11' C6' 1.412(5) . ?
C11' H11A 0.9300 . ?
C9' C12 1.469(4) . ?
C12 C17 1.390(2) . ?
C12 C13 1.407(2) . ?
C13 C14 1.398(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(2) . ?
C14 C18 1.497(2) . ?
C15 C16 1.404(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(2) . ?
C16 C19 1.480(2) . ?
C17 H17 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
C1' N1' C5' 118.3(3) 2_666 2_666 ?
C1' N1' Co1 121.43(18) 2_666 . ?
C5' N1' Co1 119.4(2) 2_666 . ?
C1 N1 C5 113.3(3) 1_554 1_554 ?
C1 N1 Co1 125.0(2) 1_554 . ?
C5 N1 Co1 119.0(2) 1_554 . ?
O1 Co1 O1 180.00(4) . 2_665 ?
O1 Co1 O2 90.49(4) . 2_565 ?
O1 Co1 O2 89.51(4) 2_665 2_565 ?
O1 Co1 O2 89.51(4) . 1_655 ?
O1 Co1 O2 90.49(4) 2_665 1_655 ?
O2 Co1 O2 180.0 2_565 1_655 ?
O1 Co1 N1 92.13(8) . . ?
O1 Co1 N1 87.87(8) 2_665 . ?
O2 Co1 N1 96.61(8) 2_565 . ?
O2 Co1 N1 83.39(8) 1_655 . ?
O1 Co1 N1 87.87(8) . 2_665 ?
O1 Co1 N1 92.13(8) 2_665 2_665 ?
O2 Co1 N1 83.39(8) 2_565 2_665 ?
O2 Co1 N1 96.61(8) 1_655 2_665 ?
N1 Co1 N1 179.999(1) . 2_665 ?
O1 Co1 N1' 86.12(7) . . ?
O1 Co1 N1' 93.87(7) 2_665 . ?
O2 Co1 N1' 89.33(6) 2_565 . ?
O2 Co1 N1' 90.67(6) 1_655 . ?
N1 Co1 N1' 173.83(10) . . ?
N1 Co1 N1' 6.17(10) 2_665 . ?
O1 Co1 N1' 93.87(7) . 2_665 ?
O1 Co1 N1' 86.13(7) 2_665 2_665 ?
O2 Co1 N1' 90.67(6) 2_565 2_665 ?
O2 Co1 N1' 89.33(6) 1_655 2_665 ?
N1 Co1 N1' 6.17(10) . 2_665 ?
N1 Co1 N1' 173.83(10) 2_665 2_665 ?
N1' Co1 N1' 180.0 . 2_665 ?
C18 O1 Co1 138.18(11) . . ?
C18 O2 Co1 136.61(9) . 1_455 ?
C19 O3 H3AA 115(2) . . ?
N1 C1 C2 125.0(3) 1_556 . ?
N1 C1 H1A 117.5 1_556 . ?
C2 C1 H1A 117.5 . . ?
C1 C2 C3 121.7(3) . . ?
C1 C2 H2A 119.1 . . ?
C3 C2 H2A 119.1 . . ?
C2 C3 C4 114.1(3) . . ?
C2 C3 C6 124.2(3) . . ?
C4 C3 C6 121.6(3) . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 N1 124.2(3) . 1_556 ?
C4 C5 H5A 117.9 . . ?
N1 C5 H5A 117.9 1_556 . ?
N1' C1' C2' 124.1(3) 2_666 . ?
N1' C1' H1'A 118.0 2_666 . ?
C2' C1' H1'A 118.0 . . ?
C3' C2' C1' 120.8(4) . . ?
C3' C2' H2'A 119.6 . . ?
C1' C2' H2'A 119.6 . . ?
C2' C3' C4' 116.4(3) . . ?
C2' C3' C6' 122.3(4) . . ?
C4' C3' C6' 121.3(3) . . ?
C5' C4' C3' 118.4(3) . . ?
C5' C4' H4'A 120.8 . . ?
C3' C4' H4'A 120.8 . . ?
C4' C5' N1' 121.2(3) . 2_666 ?
C4' C5' H5'A 119.4 . . ?
N1' C5' H5'A 119.4 2_666 . ?
C11 C6 C7 117.3(3) . . ?
C11 C6 C3 120.4(3) . . ?
C7 C6 C3 122.2(3) . . ?
C8 C9 C10 115.5(3) . . ?
C8 C9 C12 124.5(3) . . ?
C10 C9 C12 119.9(2) . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C7 C8 C9 123.2(3) . . ?
C7 C8 H8A 118.4 . . ?
C9 C8 H8A 118.4 . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10C 119.1 . . ?
C9 C10 H10C 119.1 . . ?
C10 C11 C6 121.4(3) . . ?
C10 C11 H11C 119.3 . . ?
C6 C11 H11C 119.3 . . ?
C8' C7' C6' 122.2(3) . . ?
C8' C7' H7'A 118.9 . . ?
C6' C7' H7'A 118.9 . . ?
C9' C10' C11' 122.7(3) . . ?
C9' C10' H10A 118.6 . . ?
C11' C10' H10A 118.6 . . ?
C7' C8' C9' 122.3(4) . . ?
C7' C8' H8'A 118.9 . . ?
C9' C8' H8'A 118.9 . . ?
C10' C11' C6' 121.9(4) . . ?
C10' C11' H11A 119.1 . . ?
C6' C11' H11A 119.1 . . ?
C7' C6' C11' 114.1(3) . . ?
C7' C6' C3' 121.4(3) . . ?
C11' C6' C3' 124.4(4) . . ?
C10' C9' C8' 116.7(3) . . ?
C10' C9' C12 123.8(3) . . ?
C8' C9' C12 119.5(3) . . ?
C17 C12 C13 117.55(14) . . ?
C17 C12 C9' 121.3(2) . . ?
C13 C12 C9' 121.03(19) . . ?
C17 C12 C9 121.87(19) . . ?
C13 C12 C9 120.42(17) . . ?
C9' C12 C9 0.6(2) . . ?
C14 C13 C12 121.83(13) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C13 119.67(15) . . ?
C15 C14 C18 120.66(14) . . ?
C13 C14 C18 119.56(13) . . ?
C14 C15 C16 119.15(14) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 120.59(13) . . ?
C17 C16 C19 119.41(15) . . ?
C15 C16 C19 119.89(14) . . ?
C12 C17 C16 121.01(16) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
O1 C18 O2 125.58(15) . . ?
O1 C18 C14 116.83(14) . . ?
O2 C18 C14 117.57(13) . . ?
O4 C19 O3 122.80(14) . . ?
O4 C19 C16 118.92(14) . . ?
O3 C19 C16 118.27(15) . . ?

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
C1 N1 Co1 O1 -144.6(3) 1_554 . . . ?
C5 N1 Co1 O1 55.2(3) 1_554 . . . ?
C1 N1 Co1 O1 35.4(3) 1_554 . . 2_665 ?
C5 N1 Co1 O1 -124.8(3) 1_554 . . 2_665 ?
C1 N1 Co1 O2 124.7(3) 1_554 . . 2_565 ?
C5 N1 Co1 O2 -35.5(3) 1_554 . . 2_565 ?
C1 N1 Co1 O2 -55.3(3) 1_554 . . 1_655 ?
C5 N1 Co1 O2 144.5(3) 1_554 . . 1_655 ?
C1 N1 Co1 N1 -104(7) 1_554 . . 2_665 ?
C5 N1 Co1 N1 95(7) 1_554 . . 2_665 ?
C1 N1 Co1 N1' -71.2(11) 1_554 . . . ?
C5 N1 Co1 N1' 128.6(9) 1_554 . . . ?
C1 N1 Co1 N1' 108.8(11) 1_554 . . 2_665 ?
C5 N1 Co1 N1' -51.3(9) 1_554 . . 2_665 ?
C1' N1' Co1 O1 25.5(2) 2_666 . . . ?
C5' N1' Co1 O1 -143.7(2) 2_666 . . . ?
C1' N1' Co1 O1 -154.5(2) 2_666 . . 2_665 ?
C5' N1' Co1 O1 36.3(2) 2_666 . . 2_665 ?
C1' N1' Co1 O2 116.0(2) 2_666 . . 2_565 ?
C5' N1' Co1 O2 -53.2(2) 2_666 . . 2_565 ?
C1' N1' Co1 O2 -64.0(2) 2_666 . . 1_655 ?
C5' N1' Co1 O2 126.8(2) 2_666 . . 1_655 ?
C1' N1' Co1 N1 -48.2(11) 2_666 . . . ?
C5' N1' Co1 N1 142.6(9) 2_666 . . . ?
C1' N1' Co1 N1 131.8(11) 2_666 . . 2_665 ?
C5' N1' Co1 N1 -37.4(9) 2_666 . . 2_665 ?
C1' N1' Co1 N1' 23(19) 2_666 . . 2_665 ?
C5' N1' Co1 N1' -146(19) 2_666 . . 2_665 ?
O1 Co1 O1 C18 97(11) 2_665 . . . ?
O2 Co1 O1 C18 31.37(13) 2_565 . . . ?
O2 Co1 O1 C18 -148.63(13) 1_655 . . . ?
N1 Co1 O1 C18 -65.26(15) . . . . ?
N1 Co1 O1 C18 114.74(15) 2_665 . . . ?
N1' Co1 O1 C18 120.67(14) . . . . ?
N1' Co1 O1 C18 -59.33(14) 2_665 . . . ?
N1 C1 C2 C3 4.0(6) 1_556 . . . ?
C1 C2 C3 C4 2.2(6) . . . . ?
C1 C2 C3 C6 179.2(4) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C6 C3 C4 C5 -177.6(3) . . . . ?
C3 C4 C5 N1 -7.5(6) . . . 1_556 ?
N1' C1' C2' C3' -4.4(5) 2_666 . . . ?
C1' C2' C3' C4' -1.7(5) . . . . ?
C1' C2' C3' C6' 178.1(3) . . . . ?
C2' C3' C4' C5' 1.4(5) . . . . ?
C6' C3' C4' C5' -178.3(3) . . . . ?
C3' C4' C5' N1' 4.0(5) . . . 2_666 ?
C2 C3 C6 C11 161.9(4) . . . . ?
C4 C3 C6 C11 -21.2(5) . . . . ?
C2 C3 C6 C7 -18.8(6) . . . . ?
C4 C3 C6 C7 158.1(4) . . . . ?
C11 C6 C7 C8 1.1(5) . . . . ?
C3 C6 C7 C8 -178.2(3) . . . . ?
C6 C7 C8 C9 1.0(5) . . . . ?
C10 C9 C8 C7 -0.6(5) . . . . ?
C12 C9 C8 C7 176.4(3) . . . . ?
C8 C9 C10 C11 -1.9(5) . . . . ?
C12 C9 C10 C11 -179.1(3) . . . . ?
C9 C10 C11 C6 4.1(5) . . . . ?
C7 C6 C11 C10 -3.6(5) . . . . ?
C3 C6 C11 C10 175.8(3) . . . . ?
C6' C7' C8' C9' 1.1(5) . . . . ?
C9' C10' C11' C6' -1.5(5) . . . . ?
C8' C7' C6' C11' 0.3(5) . . . . ?
C8' C7' C6' C3' -178.2(3) . . . . ?
C10' C11' C6' C7' -0.2(5) . . . . ?
C10' C11' C6' C3' 178.3(3) . . . . ?
C2' C3' C6' C7' -6.9(6) . . . . ?
C4' C3' C6' C7' 172.8(3) . . . . ?
C2' C3' C6' C11' 174.7(3) . . . . ?
C4' C3' C6' C11' -5.6(6) . . . . ?
C11' C10' C9' C8' 2.8(5) . . . . ?
C11' C10' C9' C12 -176.4(3) . . . . ?
C7' C8' C9' C10' -2.7(5) . . . . ?
C7' C8' C9' C12 176.6(3) . . . . ?
C10' C9' C12 C17 39.4(4) . . . . ?
C8' C9' C12 C17 -139.9(3) . . . . ?
C10' C9' C12 C13 -145.2(3) . . . . ?
C8' C9' C12 C13 35.6(4) . . . . ?
C10' C9' C12 C9 -154(22) . . . . ?
C8' C9' C12 C9 27(21) . . . . ?
C8 C9 C12 C17 158.0(3) . . . . ?
C10 C9 C12 C17 -25.1(4) . . . . ?
C8 C9 C12 C13 -26.6(4) . . . . ?
C10 C9 C12 C13 150.2(3) . . . . ?
C8 C9 C12 C9' 145(22) . . . . ?
C10 C9 C12 C9' -38(21) . . . . ?
C17 C12 C13 C14 3.7(2) . . . . ?
C9' C12 C13 C14 -172.0(2) . . . . ?
C9 C12 C13 C14 -171.86(19) . . . . ?
C12 C13 C14 C15 -1.5(2) . . . . ?
C12 C13 C14 C18 174.65(14) . . . . ?
C13 C14 C15 C16 -2.6(2) . . . . ?
C18 C14 C15 C16 -178.69(13) . . . . ?
C14 C15 C16 C17 4.5(2) . . . . ?
C14 C15 C16 C19 -179.40(14) . . . . ?
C13 C12 C17 C16 -1.7(2) . . . . ?
C9' C12 C17 C16 173.9(2) . . . . ?
C9 C12 C17 C16 173.72(19) . . . . ?
C15 C16 C17 C12 -2.3(2) . . . . ?
C19 C16 C17 C12 -178.42(15) . . . . ?
Co1 O1 C18 O2 14.5(2) . . . . ?
Co1 O1 C18 C14 -164.01(9) . . . . ?
Co1 O2 C18 O1 -104.51(16) 1_455 . . . ?
Co1 O2 C18 C14 74.02(17) 1_455 . . . ?
C15 C14 C18 O1 -146.86(14) . . . . ?
C13 C14 C18 O1 37.02(19) . . . . ?
C15 C14 C18 O2 34.5(2) . . . . ?
C13 C14 C18 O2 -141.64(14) . . . . ?
C17 C16 C19 O4 -1.2(2) . . . . ?
C15 C16 C19 O4 -177.32(14) . . . . ?
C17 C16 C19 O3 178.69(15) . . . . ?
C15 C16 C19 O3 2.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.114
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1836598'
_audit_update_record             
;
2018-04-12 deposited with the CCDC.
2018-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H36 N2 Ni O14'
_chemical_formula_sum            'C22 H36 N2 Ni O14'
_chemical_formula_weight         611.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   7.1065(8)
_cell_length_b                   11.5273(12)
_cell_length_c                   32.724(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2680.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4494
_cell_measurement_theta_min      2.163
_cell_measurement_theta_max      27.452

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19845
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4717
_reflns_number_gt                4494
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0228P)²+12.7771P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.31(2)
_refine_ls_number_reflns         4717
_refine_ls_number_parameters     404
_refine_ls_number_restraints     924
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1378
_refine_ls_wR_factor_gt          0.1362
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.16823(7) 0.26400(4) 0.248915(17) 0.00752(14) Uani 1 1 d . . .
O1 O 0.2591(6) 0.5248(3) 0.64843(10) 0.0230(9) Uani 1 1 d . . .
O1W O 0.3678(4) 0.3926(3) 0.24941(13) 0.0146(7) Uani 1 1 d . . .
H1WA H 0.3961 0.4091 0.2740 0.022 Uiso 1 1 d R . .
H1WC H 0.3239 0.4525 0.2376 0.022 Uiso 1 1 d R . .
O2 O 0.1898(5) 0.4204(3) 0.70436(9) 0.0152(7) Uani 1 1 d . . .
O2W O -0.0451(4) 0.3873(3) 0.24913(14) 0.0161(7) Uani 1 1 d . . .
H2WA H 0.0027 0.4545 0.2518 0.024 Uiso 1 1 d R . .
H2WB H -0.1054 0.3838 0.2267 0.024 Uiso 1 1 d R . .
O3 O 0.2074(5) -0.0846(3) 0.63929(11) 0.0227(9) Uani 1 1 d . . .
O3W O 0.1743(5) 0.2708(3) 0.18612(9) 0.0149(7) Uani 1 1 d . . .
H3WA H 0.2530 0.3220 0.1786 0.022 Uiso 1 1 d R . .
H3WB H 0.2073 0.2050 0.1768 0.022 Uiso 1 1 d R . .
O4 O 0.0389(5) -0.0023(3) 0.68798(10) 0.0194(8) Uani 1 1 d . . .
O4W O -0.0330(5) 0.1347(3) 0.24207(10) 0.0136(8) Uani 1 1 d . . .
H4WA H 0.0213 0.0691 0.2411 0.020 Uiso 1 1 d R . .
H4WB H -0.1082 0.1362 0.2623 0.020 Uiso 1 1 d R . .
O5W O 0.3765(5) 0.1427(3) 0.24840(13) 0.0213(8) Uani 1 1 d . . .
H5WA H 0.4823 0.1763 0.2510 0.032 Uiso 1 1 d R . .
H5WB H 0.3600 0.0960 0.2682 0.032 Uiso 1 1 d R . .
N1 N 0.1625(6) 0.2543(3) 0.31143(10) 0.010 Uani 1 1 d . A .
C1 C 0.1481(7) 0.3511(4) 0.33447(14) 0.0132(9) Uani 1 1 d U . .
H1 H 0.1322 0.4216 0.3211 0.016 Uiso 1 1 calc R . .
C2 C 0.1553(8) 0.3521(4) 0.37599(14) 0.0135(9) Uani 1 1 d U A .
H2 H 0.1431 0.4217 0.3901 0.016 Uiso 1 1 calc R . .
C3 C 0.1808(6) 0.2486(4) 0.39752(12) 0.0107(8) Uani 1 1 d U . .
C4 C 0.1932(8) 0.1488(4) 0.37386(14) 0.0148(9) Uani 1 1 d U A .
H4 H 0.2077 0.0772 0.3866 0.018 Uiso 1 1 calc R . .
C5 C 0.1844(8) 0.1542(4) 0.33191(14) 0.0139(9) Uani 1 1 d U . .
H5 H 0.1940 0.0856 0.3171 0.017 Uiso 1 1 calc R A .
C6 C 0.192(6) 0.251(2) 0.4423(12) 0.0106(13) Uani 0.497(6) 1 d PU A 1
C7 C 0.1329(16) 0.3451(9) 0.4665(3) 0.0129(13) Uani 0.497(6) 1 d PU A 1
H7A H 0.0905 0.4127 0.4540 0.016 Uiso 0.497(6) 1 calc PR A 1
C8 C 0.1376(17) 0.3376(9) 0.5091(3) 0.0121(13) Uani 0.497(6) 1 d PU A 1
H8A H 0.1045 0.4015 0.5249 0.015 Uiso 0.497(6) 1 calc PR A 1
C9 C 0.193(6) 0.2323(19) 0.5283(11) 0.0103(13) Uani 0.497(6) 1 d PU A 1
C10 C 0.2558(16) 0.1474(9) 0.5056(3) 0.0106(12) Uani 0.497(6) 1 d PU A 1
H10C H 0.3039 0.0820 0.5186 0.013 Uiso 0.497(6) 1 calc PR A 1
C11 C 0.2546(15) 0.1500(8) 0.4633(3) 0.0109(12) Uani 0.497(6) 1 d PU A 1
H11D H 0.2947 0.0856 0.4486 0.013 Uiso 0.497(6) 1 calc PR A 1
C6' C 0.184(6) 0.241(2) 0.4429(12) 0.0104(13) Uani 0.503(6) 1 d PU A 2
C7' C 0.2480(17) 0.3384(9) 0.4647(3) 0.0125(12) Uani 0.503(6) 1 d PU A 2
H7'A H 0.2865 0.4047 0.4509 0.015 Uiso 0.503(6) 1 calc PR A 2
C8' C 0.2529(16) 0.3345(9) 0.5065(3) 0.0110(12) Uani 0.503(6) 1 d PU A 2
H8'A H 0.2985 0.3992 0.5203 0.013 Uiso 0.503(6) 1 calc PR A 2
C9' C 0.196(6) 0.2440(19) 0.5288(11) 0.0103(13) Uani 0.503(6) 1 d PU A 2
C10' C 0.1276(16) 0.1463(9) 0.5049(3) 0.0112(12) Uani 0.503(6) 1 d PU A 2
H10B H 0.0813 0.0819 0.5188 0.013 Uiso 0.503(6) 1 calc PR A 2
C11' C 0.1272(15) 0.1439(8) 0.4634(3) 0.0120(12) Uani 0.503(6) 1 d PU A 2
H11A H 0.0892 0.0780 0.4492 0.014 Uiso 0.503(6) 1 calc PR A 2
C12 C 0.1907(6) 0.2326(4) 0.57371(12) 0.0104(8) Uani 1 1 d U . .
C13 C 0.2024(7) 0.3324(4) 0.59786(14) 0.0127(9) Uani 1 1 d U A .
H13 H 0.2154 0.4045 0.5854 0.015 Uiso 1 1 calc R . .
C14 C 0.1948(7) 0.3251(4) 0.64018(14) 0.0122(9) Uani 1 1 d U . .
C15 C 0.1689(7) 0.2188(4) 0.65917(13) 0.0143(9) Uani 1 1 d U A .
H15 H 0.1576 0.2145 0.6874 0.017 Uiso 1 1 calc R . .
C16 C 0.1601(7) 0.1185(4) 0.63556(14) 0.0127(9) Uani 1 1 d U . .
C17 C 0.1745(7) 0.1265(4) 0.59354(13) 0.0122(8) Uani 1 1 d U A .
H17 H 0.1732 0.0588 0.5781 0.015 Uiso 1 1 calc R . .
C18 C 0.2160(7) 0.4307(4) 0.66582(14) 0.0141(10) Uani 1 1 d U A .
C19 C 0.1369(7) 0.0019(4) 0.65517(14) 0.0144(10) Uani 1 1 d U A .
O5 O 0.3796(13) 0.6075(6) 0.5018(2) 0.093(3) Uani 1 1 d . . .
N2 N 0.4258(8) 0.7617(5) 0.46018(15) 0.0369(13) Uani 1 1 d . . .
C20 C 0.3990(18) 0.8458(8) 0.4924(3) 0.079(3) Uani 1 1 d U . .
H20A H 0.3823 0.8063 0.5180 0.118 Uiso 1 1 calc R . .
H20B H 0.2895 0.8918 0.4866 0.118 Uiso 1 1 calc R . .
H20C H 0.5074 0.8953 0.4940 0.118 Uiso 1 1 calc R . .
C21 C 0.4591(12) 0.8069(8) 0.4194(2) 0.060(2) Uani 1 1 d U . .
H21A H 0.4965 0.7448 0.4016 0.089 Uiso 1 1 calc R . .
H21B H 0.5571 0.8642 0.4204 0.089 Uiso 1 1 calc R . .
H21C H 0.3458 0.8417 0.4092 0.089 Uiso 1 1 calc R . .
C22 C 0.4095(13) 0.6504(7) 0.4672(3) 0.056(2) Uani 1 1 d U . .
H22 H 0.4209 0.6000 0.4452 0.068 Uiso 1 1 calc R . .
O6W O 0.9851(7) 0.8724(4) 0.41574(15) 0.0427(12) Uani 1 1 d . . .
H6WB H 0.9207 0.9320 0.4095 0.064 Uiso 1 1 d R . .
H6WC H 1.0187 0.8766 0.4406 0.064 Uiso 1 1 d R . .
O7W O 0.3163(6) 0.8729(3) 0.30601(12) 0.0303(9) Uani 1 1 d . . .
H7WD H 0.3096 0.8437 0.3298 0.036 Uiso 1 1 d R . .
H7WB H 0.4091 0.8435 0.2933 0.045 Uiso 1 1 d R . .
O8W O 0.2336(6) 0.6470(3) 0.32847(11) 0.0234(9) Uani 1 1 d . . .
H8WA H 0.1343 0.6679 0.3160 0.035 Uiso 1 1 d R . .
H8WC H 0.3245 0.6432 0.3116 0.035 Uiso 1 1 d R . .
O9W O 0.0422(6) 0.6362(3) 0.39993(12) 0.0281(9) Uani 1 1 d . . .
H9WA H -0.0032 0.6030 0.3789 0.042 Uiso 1 1 d R . .
H9WB H -0.0289 0.6921 0.4069 0.042 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O5W 2.036(3) . ?
Ni1 N1 2.049(3) . ?
Ni1 O1W 2.051(3) . ?
Ni1 O3W 2.057(3) . ?
Ni1 O4W 2.078(3) . ?
Ni1 O2W 2.078(3) . ?
O1 C18 1.263(6) . ?
O1W H1WA 0.8502 . ?
O1W H1WC 0.8501 . ?
O2 C18 1.280(6) . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O3 C19 1.231(6) . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O4 C19 1.281(6) . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8500 . ?
O5W H5WA 0.8499 . ?
O5W H5WB 0.8501 . ?
N1 C5 1.344(6) . ?
N1 C1 1.351(6) . ?
C1 C2 1.360(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.397(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(6) . ?
C3 C6 1.47(4) . ?
C3 C6' 1.49(4) . ?
C4 C5 1.376(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.41(4) . ?
C6 C11 1.42(3) . ?
C7 C8 1.400(14) . ?
C7 H7A 0.9300 . ?
C8 C9 1.42(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.31(3) . ?
C9 C12 1.49(4) . ?
C10 C11 1.386(13) . ?
C10 H10C 0.9300 . ?
C11 H11D 0.9300 . ?
C6' C11' 1.37(3) . ?
C6' C7' 1.40(3) . ?
C7' C8' 1.370(14) . ?
C7' H7'A 0.9300 . ?
C8' C9' 1.33(3) . ?
C8' H8'A 0.9300 . ?
C9' C10' 1.46(3) . ?
C9' C12 1.48(4) . ?
C10' C11' 1.360(13) . ?
C10' H10B 0.9300 . ?
C11' H11A 0.9300 . ?
C12 C17 1.390(6) . ?
C12 C13 1.398(6) . ?
C13 C14 1.388(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(7) . ?
C14 C18 1.486(6) . ?
C15 C16 1.391(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(6) . ?
C16 C19 1.499(7) . ?
C17 H17 0.9300 . ?
O5 C22 1.253(10) . ?
N2 C22 1.309(10) . ?
N2 C20 1.445(10) . ?
N2 C21 1.453(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9300 . ?
O6W H6WB 0.8501 . ?
O6W H6WC 0.8499 . ?
O7W H7WD 0.8501 . ?
O7W H7WB 0.8502 . ?
O8W H8WA 0.8500 . ?
O8W H8WC 0.8501 . ?
O9W H9WA 0.8500 . ?
O9W H9WB 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5W Ni1 N1 89.16(17) . . ?
O5W Ni1 O1W 89.64(13) . . ?
N1 Ni1 O1W 92.60(16) . . ?
O5W Ni1 O3W 90.15(16) . . ?
N1 Ni1 O3W 179.04(13) . . ?
O1W Ni1 O3W 88.06(15) . . ?
O5W Ni1 O4W 90.40(14) . . ?
N1 Ni1 O4W 93.13(15) . . ?
O1W Ni1 O4W 174.26(17) . . ?
O3W Ni1 O4W 86.21(13) . . ?
O5W Ni1 O2W 179.6(2) . . ?
N1 Ni1 O2W 91.11(17) . . ?
O1W Ni1 O2W 90.58(12) . . ?
O3W Ni1 O2W 89.58(16) . . ?
O4W Ni1 O2W 89.35(13) . . ?
Ni1 O1W H1WA 109.5 . . ?
Ni1 O1W H1WC 109.2 . . ?
H1WA O1W H1WC 109.5 . . ?
Ni1 O2W H2WA 109.4 . . ?
Ni1 O2W H2WB 109.4 . . ?
H2WA O2W H2WB 109.5 . . ?
Ni1 O3W H3WA 109.3 . . ?
Ni1 O3W H3WB 109.3 . . ?
H3WA O3W H3WB 109.5 . . ?
Ni1 O4W H4WA 109.2 . . ?
Ni1 O4W H4WB 109.5 . . ?
H4WA O4W H4WB 109.5 . . ?
Ni1 O5W H5WA 109.3 . . ?
Ni1 O5W H5WB 109.2 . . ?
H5WA O5W H5WB 109.5 . . ?
C5 N1 C1 116.1(4) . . ?
C5 N1 Ni1 122.9(3) . . ?
C1 N1 Ni1 120.9(3) . . ?
N1 C1 C2 124.2(4) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 120.1(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 115.7(4) . . ?
C4 C3 C6 124.6(12) . . ?
C2 C3 C6 119.7(12) . . ?
C4 C3 C6' 120.6(12) . . ?
C2 C3 C6' 123.6(12) . . ?
C6 C3 C6' 5(2) . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
N1 C5 C4 122.8(4) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C7 C6 C11 117(3) . . ?
C7 C6 C3 124(2) . . ?
C11 C6 C3 119(2) . . ?
C8 C7 C6 120.4(17) . . ?
C8 C7 H7A 119.8 . . ?
C6 C7 H7A 119.8 . . ?
C7 C8 C9 120.0(16) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C10 C9 C8 119(3) . . ?
C10 C9 C12 125(2) . . ?
C8 C9 C12 116(2) . . ?
C9 C10 C11 123.3(18) . . ?
C9 C10 H10C 118.3 . . ?
C11 C10 H10C 118.3 . . ?
C10 C11 C6 120.2(18) . . ?
C10 C11 H11D 119.9 . . ?
C6 C11 H11D 119.9 . . ?
C11' C6' C7' 120(3) . . ?
C11' C6' C3 122(2) . . ?
C7' C6' C3 118.0(19) . . ?
C8' C7' C6' 119.4(17) . . ?
C8' C7' H7'A 120.3 . . ?
C6' C7' H7'A 120.3 . . ?
C9' C8' C7' 124.3(17) . . ?
C9' C8' H8'A 117.9 . . ?
C7' C8' H8'A 117.9 . . ?
C8' C9' C10' 114(3) . . ?
C8' C9' C12 128(2) . . ?
C10' C9' C12 117(2) . . ?
C11' C10' C9' 123.6(16) . . ?
C11' C10' H10B 118.2 . . ?
C9' C10' H10B 118.2 . . ?
C10' C11' C6' 118.1(18) . . ?
C10' C11' H11A 120.9 . . ?
C6' C11' H11A 120.9 . . ?
C17 C12 C13 117.7(4) . . ?
C17 C12 C9' 123.0(9) . . ?
C13 C12 C9' 119.2(9) . . ?
C17 C12 C9 117.8(9) . . ?
C13 C12 C9 124.5(9) . . ?
C9' C12 C9 5.3(17) . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 C18 119.0(4) . . ?
C13 C14 C18 120.6(4) . . ?
C14 C15 C16 119.4(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 C19 119.6(4) . . ?
C15 C16 C19 120.8(4) . . ?
C16 C17 C12 121.9(4) . . ?
C16 C17 H17 119.0 . . ?
C12 C17 H17 119.0 . . ?
O1 C18 O2 124.0(4) . . ?
O1 C18 C14 118.3(4) . . ?
O2 C18 C14 117.7(4) . . ?
O3 C19 O4 123.0(5) . . ?
O3 C19 C16 120.1(4) . . ?
O4 C19 C16 116.9(4) . . ?
C22 N2 C20 121.1(7) . . ?
C22 N2 C21 121.9(7) . . ?
C20 N2 C21 116.9(7) . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 N2 124.2(8) . . ?
O5 C22 H22 117.9 . . ?
N2 C22 H22 117.9 . . ?
H6WB O6W H6WC 109.5 . . ?
H7WD O7W H7WB 109.5 . . ?
H8WA O8W H8WC 109.5 . . ?
H9WA O9W H9WB 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
O5W Ni1 N1 C5 -38.0(4) . . . . ?
O1W Ni1 N1 C5 -127.6(4) . . . . ?
O3W Ni1 N1 C5 6(9) . . . . ?
O4W Ni1 N1 C5 52.4(4) . . . . ?
O2W Ni1 N1 C5 141.8(4) . . . . ?
O5W Ni1 N1 C1 137.7(4) . . . . ?
O1W Ni1 N1 C1 48.1(4) . . . . ?
O3W Ni1 N1 C1 -179(100) . . . . ?
O4W Ni1 N1 C1 -131.9(4) . . . . ?
O2W Ni1 N1 C1 -42.5(4) . . . . ?
C5 N1 C1 C2 0.3(8) . . . . ?
Ni1 N1 C1 C2 -175.7(4) . . . . ?
N1 C1 C2 C3 0.7(8) . . . . ?
C1 C2 C3 C4 -1.4(7) . . . . ?
C1 C2 C3 C6 178.8(18) . . . . ?
C1 C2 C3 C6' -178.0(18) . . . . ?
C2 C3 C4 C5 1.3(7) . . . . ?
C6 C3 C4 C5 -178.9(19) . . . . ?
C6' C3 C4 C5 178.0(18) . . . . ?
C1 N1 C5 C4 -0.4(8) . . . . ?
Ni1 N1 C5 C4 175.5(4) . . . . ?
C3 C4 C5 N1 -0.4(9) . . . . ?
C4 C3 C6 C7 -163.2(18) . . . . ?
C2 C3 C6 C7 17(4) . . . . ?
C6' C3 C6 C7 -130(40) . . . . ?
C4 C3 C6 C11 13(4) . . . . ?
C2 C3 C6 C11 -167.7(17) . . . . ?
C6' C3 C6 C11 46(36) . . . . ?
C11 C6 C7 C8 0(3) . . . . ?
C3 C6 C7 C8 176.1(19) . . . . ?
C6 C7 C8 C9 -3(3) . . . . ?
C7 C8 C9 C10 6(4) . . . . ?
C7 C8 C9 C12 -179.2(18) . . . . ?
C8 C9 C10 C11 -7(4) . . . . ?
C12 C9 C10 C11 180(2) . . . . ?
C9 C10 C11 C6 3(3) . . . . ?
C7 C6 C11 C10 0(3) . . . . ?
C3 C6 C11 C10 -176.2(18) . . . . ?
C4 C3 C6' C11' -26(4) . . . . ?
C2 C3 C6' C11' 151(2) . . . . ?
C6 C3 C6' C11' -174(41) . . . . ?
C4 C3 C6' C7' 154(2) . . . . ?
C2 C3 C6' C7' -29(4) . . . . ?
C6 C3 C6' C7' 6(35) . . . . ?
C11' C6' C7' C8' 0(4) . . . . ?
C3 C6' C7' C8' 180.0(19) . . . . ?
C6' C7' C8' C9' -2(3) . . . . ?
C7' C8' C9' C10' 0(4) . . . . ?
C7' C8' C9' C12 -178(2) . . . . ?
C8' C9' C10' C11' 3(4) . . . . ?
C12 C9' C10' C11' -178.9(17) . . . . ?
C9' C10' C11' C6' -4(3) . . . . ?
C7' C6' C11' C10' 2(4) . . . . ?
C3 C6' C11' C10' -177(2) . . . . ?
C8' C9' C12 C17 -163(3) . . . . ?
C10' C9' C12 C17 18(4) . . . . ?
C8' C9' C12 C13 16(4) . . . . ?
C10' C9' C12 C13 -161.7(17) . . . . ?
C8' C9' C12 C9 -169(38) . . . . ?
C10' C9' C12 C9 13(32) . . . . ?
C10 C9 C12 C17 -29(4) . . . . ?
C8 C9 C12 C17 156.7(18) . . . . ?
C10 C9 C12 C13 151(2) . . . . ?
C8 C9 C12 C13 -23(4) . . . . ?
C10 C9 C12 C9' 145(38) . . . . ?
C8 C9 C12 C9' -29(32) . . . . ?
C17 C12 C13 C14 -1.0(7) . . . . ?
C9' C12 C13 C14 179.1(19) . . . . ?
C9 C12 C13 C14 178(2) . . . . ?
C12 C13 C14 C15 -2.2(8) . . . . ?
C12 C13 C14 C18 177.2(5) . . . . ?
C13 C14 C15 C16 3.2(7) . . . . ?
C18 C14 C15 C16 -176.2(5) . . . . ?
C14 C15 C16 C17 -0.9(8) . . . . ?
C14 C15 C16 C19 178.5(5) . . . . ?
C15 C16 C17 C12 -2.4(8) . . . . ?
C19 C16 C17 C12 178.1(5) . . . . ?
C13 C12 C17 C16 3.4(7) . . . . ?
C9' C12 C17 C16 -176.7(19) . . . . ?
C9 C12 C17 C16 -176.1(19) . . . . ?
C15 C14 C18 O1 172.7(5) . . . . ?
C13 C14 C18 O1 -6.8(7) . . . . ?
C15 C14 C18 O2 -7.1(7) . . . . ?
C13 C14 C18 O2 173.4(4) . . . . ?
C17 C16 C19 O3 31.2(8) . . . . ?
C15 C16 C19 O3 -148.2(5) . . . . ?
C17 C16 C19 O4 -147.4(5) . . . . ?
C15 C16 C19 O4 33.1(7) . . . . ?
C20 N2 C22 O5 -3.6(14) . . . . ?
C21 N2 C22 O5 -179.5(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.102
####################################################################### 
# 
# 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 1836597'
_audit_update_record             
;
2018-04-12 deposited with the CCDC.
2018-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H70 Co5 N4 O34'
_chemical_formula_sum            'C92 H70 Co5 N4 O34'
_chemical_formula_weight         2070.17

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

_symmetry_cell_setting           \"i?1/2\"i?1/2Triclinic\"i?1/2\"i?1/2
_symmetry_space_group_name_H-M   \"i?1/2\"i?1/2P-1\"i?1/2\"i?1/2

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

_cell_length_a                   9.8329(10)
_cell_length_b                   14.8689(16)
_cell_length_c                   15.4142(16)
_cell_angle_alpha                83.428(2)
_cell_angle_beta                 72.557(2)
_cell_angle_gamma                71.871(2)
_cell_volume                     2042.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5360
_cell_measurement_theta_min      2.297
_cell_measurement_theta_max      27.462

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1057
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11303
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7132
_reflns_number_gt                5360
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0316P)²+27.4154P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7132
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0970
_refine_ls_wR_factor_ref         0.2130
_refine_ls_wR_factor_gt          0.2030
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4652(9) 0.6198(6) 0.3480(6) 0.0203(19) Uani 1 1 d . . .
C2 C 0.3521(9) 0.6212(5) 0.3012(5) 0.0159(17) Uani 1 1 d . . .
C3 C 0.3924(9) 0.6191(6) 0.2067(5) 0.0182(18) Uani 1 1 d . . .
H3 H 0.4902 0.6161 0.1746 0.022 Uiso 1 1 calc R . .
C4 C 0.2916(9) 0.6213(5) 0.1577(5) 0.0157(17) Uani 1 1 d . . .
C5 C 0.1466(9) 0.6234(5) 0.2082(5) 0.0177(18) Uani 1 1 d . . .
H5 H 0.0771 0.6251 0.1779 0.021 Uiso 1 1 calc R . .
C6 C 0.1037(9) 0.6230(5) 0.3037(6) 0.0178(18) Uani 1 1 d . . .
C7 C 0.2043(9) 0.6238(5) 0.3508(5) 0.0139(17) Uani 1 1 d . . .
H7 H 0.1747 0.6260 0.4140 0.017 Uiso 1 1 calc R . .
C8 C -0.0514(9) 0.6234(5) 0.3539(5) 0.0158(17) Uani 1 1 d . . .
C9 C 0.3381(9) 0.6229(6) 0.0592(5) 0.0175(18) Uani 1 1 d . . .
C10 C 0.4428(10) 0.6711(6) 0.0102(6) 0.024(2) Uani 1 1 d . . .
H10 H 0.4807 0.7019 0.0424 0.029 Uiso 1 1 calc R . .
C11 C 0.4899(10) 0.6739(6) -0.0827(6) 0.024(2) Uani 1 1 d . . .
H11 H 0.5589 0.7060 -0.1124 0.028 Uiso 1 1 calc R . .
C12 C 0.4344(10) 0.6283(6) -0.1336(6) 0.0225(19) Uani 1 1 d . . .
C13 C 0.3267(10) 0.5847(6) -0.0876(6) 0.023(2) Uani 1 1 d . . .
H13 H 0.2842 0.5581 -0.1205 0.028 Uiso 1 1 calc R . .
C14 C 0.2808(10) 0.5802(6) 0.0073(6) 0.0220(19) Uani 1 1 d . . .
H14 H 0.2112 0.5483 0.0366 0.026 Uiso 1 1 calc R . .
C15 C 0.4863(10) 0.6323(6) -0.2342(6) 0.0195(18) Uani 1 1 d . . .
C16 C 0.6372(10) 0.6130(6) -0.2790(6) 0.0208(19) Uani 1 1 d . . .
H16 H 0.7062 0.6016 -0.2460 0.025 Uiso 1 1 calc R . .
C17 C 0.6847(10) 0.6107(6) -0.3730(6) 0.0210(19) Uani 1 1 d . . .
H17 H 0.7867 0.5941 -0.4013 0.025 Uiso 1 1 calc R . .
C18 C 0.4439(10) 0.6556(6) -0.3823(6) 0.0217(19) Uani 1 1 d . . .
H18 H 0.3770 0.6736 -0.4172 0.026 Uiso 1 1 calc R . .
C19 C 0.3886(10) 0.6549(6) -0.2889(6) 0.024(2) Uani 1 1 d . . .
H19 H 0.2863 0.6694 -0.2621 0.029 Uiso 1 1 calc R . .
C20 C 0.8775(9) 0.0824(5) 0.4200(5) 0.0152(17) Uani 1 1 d . . .
C21 C 0.7805(9) 0.0922(5) 0.3587(5) 0.0121(16) Uani 1 1 d . . .
C22 C 0.8331(9) 0.1033(5) 0.2646(5) 0.0133(16) Uani 1 1 d . . .
H22 H 0.9291 0.1080 0.2387 0.016 Uiso 1 1 calc R . .
C23 C 0.7408(9) 0.1074(6) 0.2086(5) 0.0141(17) Uani 1 1 d . . .
C24 C 0.5944(9) 0.1031(5) 0.2509(5) 0.0151(17) Uani 1 1 d . . .
H24 H 0.5320 0.1052 0.2153 0.018 Uiso 1 1 calc R . .
C25 C 0.5417(9) 0.0956(5) 0.3450(5) 0.0109(16) Uani 1 1 d . . .
C26 C 0.6360(9) 0.0882(5) 0.3980(5) 0.0145(17) Uani 1 1 d . . .
H26 H 0.6021 0.0804 0.4607 0.017 Uiso 1 1 calc R . .
C27 C 0.3839(9) 0.0945(5) 0.3896(5) 0.0151(17) Uani 1 1 d . . .
C28 C 0.7951(9) 0.1123(6) 0.1070(5) 0.0181(18) Uani 1 1 d . . .
C29 C 0.8932(9) 0.1627(6) 0.0620(5) 0.0177(18) Uani 1 1 d . . .
H29 H 0.9307 0.1923 0.0956 0.021 Uiso 1 1 calc R . .
C30 C 0.9374(10) 0.1702(6) -0.0321(6) 0.0206(19) Uani 1 1 d . . .
H30 H 1.0024 0.2055 -0.0606 0.025 Uiso 1 1 calc R . .
C31 C 0.8849(9) 0.1250(6) -0.0844(5) 0.0147(17) Uani 1 1 d . . .
C32 C 0.7888(10) 0.0729(6) -0.0399(6) 0.0232(19) Uani 1 1 d . . .
H32 H 0.7539 0.0417 -0.0736 0.028 Uiso 1 1 calc R . .
C33 C 0.7435(10) 0.0664(6) 0.0544(5) 0.0217(19) Uani 1 1 d . . .
H33 H 0.6783 0.0313 0.0831 0.026 Uiso 1 1 calc R . .
C34 C 0.9341(10) 0.1295(5) -0.1862(5) 0.0177(18) Uani 1 1 d . . .
C35 C 1.0746(9) 0.1358(5) -0.2347(5) 0.0163(17) Uani 1 1 d . . .
H35 H 1.1403 0.1411 -0.2043 0.020 Uiso 1 1 calc R . .
C36 C 1.1167(9) 0.1341(5) -0.3295(5) 0.0160(17) Uani 1 1 d . . .
H36 H 1.2123 0.1370 -0.3605 0.019 Uiso 1 1 calc R . .
C37 C 0.8903(9) 0.1257(6) -0.3319(5) 0.0186(18) Uani 1 1 d . . .
H37 H 0.8255 0.1222 -0.3638 0.022 Uiso 1 1 calc R . .
C38 C 0.8403(10) 0.1278(6) -0.2371(5) 0.0190(18) Uani 1 1 d . . .
H38 H 0.7427 0.1281 -0.2077 0.023 Uiso 1 1 calc R . .
C39 C 0.2596(9) 0.1433(6) 0.1386(5) 0.0154(17) Uani 1 1 d . . .
C40 C 0.1621(9) 0.2171(6) 0.1954(6) 0.0202(18) Uani 1 1 d . . .
H40 H 0.1355 0.2069 0.2581 0.024 Uiso 1 1 calc R . .
C41 C 0.1040(10) 0.3066(6) 0.1583(6) 0.0234(19) Uani 1 1 d . . .
C42 C 0.1402(10) 0.3222(6) 0.0656(6) 0.0231(19) Uani 1 1 d . . .
H42 H 0.1013 0.3814 0.0411 0.028 Uiso 1 1 calc R . .
C43 C 0.2380(10) 0.2466(6) 0.0075(6) 0.0202(18) Uani 1 1 d . . .
C44 C 0.2941(9) 0.1593(6) 0.0449(6) 0.0185(18) Uani 1 1 d . . .
H44 H 0.3564 0.1099 0.0067 0.022 Uiso 1 1 calc R . .
Co1 Co 0.66687(13) 0.62454(8) 0.42962(8) 0.0190(3) Uani 1 1 d . . .
Co2 Co 0.88572(12) -0.10202(7) 0.52074(7) 0.0112(3) Uani 1 1 d . . .
N1 N 0.5921(8) 0.6311(5) -0.4253(5) 0.0196(16) Uani 1 1 d . . .
N3 N 1.0276(7) 0.1285(4) -0.3787(4) 0.0156(15) Uani 1 1 d . . .
O1 O 0.4402(7) 0.6109(4) 0.4322(4) 0.0263(14) Uani 1 1 d . . .
O2 O 0.5870(8) 0.6330(6) 0.3035(4) 0.044(2) Uani 1 1 d . . .
O3 O -0.1042(6) 0.6397(4) 0.4371(4) 0.0239(14) Uani 1 1 d . . .
O4 O -0.1329(7) 0.6048(5) 0.3137(4) 0.0367(17) Uani 1 1 d . . .
O5 O 0.8432(6) 0.0424(4) 0.4987(3) 0.0131(11) Uani 1 1 d . . .
O6 O 0.9878(6) 0.1138(4) 0.3931(4) 0.0179(12) Uani 1 1 d . . .
O7 O 0.3266(6) 0.1174(4) 0.4733(4) 0.0183(13) Uani 1 1 d . . .
O8 O 0.3102(6) 0.0706(4) 0.3475(4) 0.0174(12) Uani 1 1 d . . .
O14 O 0.5912(7) 0.7697(4) 0.4280(4) 0.0270(14) Uani 1 1 d . . .
H14B H 0.6366 0.7913 0.3779 0.032 Uiso 1 1 d R . .
H14A H 0.6072 0.7903 0.4721 0.040 Uiso 1 1 d R . .
O15 O 0.7477(7) 0.4784(4) 0.4443(4) 0.0237(14) Uani 1 1 d . . .
H15B H 0.6772 0.4541 0.4517 0.036 Uiso 1 1 d R . .
H15A H 0.8167 0.4566 0.3968 0.036 Uiso 1 1 d R . .
O16 O 0.9488(8) -0.2517(4) 0.5446(4) 0.0333(16) Uani 1 1 d . . .
H16A H 0.8812 -0.2736 0.5398 0.050 Uiso 1 1 d R . .
H16B H 0.9590 -0.2635 0.5980 0.050 Uiso 1 1 d R . .
O9 O 0.3210(7) 0.0552(4) 0.1726(4) 0.0242(14) Uani 1 1 d . . .
H9A H 0.3721 0.0607 0.2064 0.036 Uiso 1 1 d R . .
O10 O -0.0326(8) 0.3700(4) 0.3060(5) 0.0365(17) Uani 1 1 d . . .
O11 O -0.0308(9) 0.4661(4) 0.1847(5) 0.045(2) Uani 1 1 d . . .
O12 O 0.2447(12) 0.3410(6) -0.1269(6) 0.071(3) Uani 1 1 d . . .
H12A H 0.2774 0.3391 -0.1846 0.107 Uiso 1 1 d R . .
C45 C 0.0067(10) 0.3843(6) 0.2209(6) 0.026(2) Uani 1 1 d . . .
O13 O 0.3596(12) 0.1928(7) -0.1425(5) 0.070(3) Uani 1 1 d . . .
C46 C 0.2855(14) 0.2565(8) -0.0936(7) 0.039(3) Uani 1 1 d . . .
Co3 Co -0.1888(5) 0.5818(3) 0.2204(3) 0.0719(11) Uani 0.50 1 d P . .
O1W O 0.4552(9) 0.8717(5) 0.3115(5) 0.049(2) Uani 1 1 d . . .
H1WA H 0.4575 0.8138 0.3201 0.059 Uiso 1 1 d R . .
H1WB H 0.4788 0.8843 0.2547 0.074 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.245(10) . ?
C1 O2 1.252(10) . ?
C1 C2 1.491(11) . ?
C2 C3 1.391(11) . ?
C2 C7 1.416(11) . ?
C3 C4 1.405(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(11) . ?
C4 C9 1.448(11) . ?
C5 C6 1.404(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(11) . ?
C6 C8 1.487(11) . ?
C7 H7 0.9300 . ?
C8 O3 1.252(10) . ?
C8 O4 1.257(10) . ?
C9 C14 1.403(12) . ?
C9 C10 1.420(12) . ?
C10 C11 1.366(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.407(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(12) . ?
C12 C15 1.481(12) . ?
C13 C14 1.397(12) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.389(12) . ?
C15 C19 1.402(12) . ?
C16 C17 1.384(12) . ?
C16 H16 0.9300 . ?
C17 N1 1.336(11) . ?
C17 H17 0.9300 . ?
C18 N1 1.357(11) . ?
C18 C19 1.377(12) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O6 1.252(10) . ?
C20 O5 1.286(9) . ?
C20 C21 1.498(11) . ?
C21 C26 1.385(11) . ?
C21 C22 1.396(10) . ?
C22 C23 1.412(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.410(11) . ?
C23 C28 1.497(11) . ?
C24 C25 1.391(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(11) . ?
C25 C27 1.501(11) . ?
C26 H26 0.9300 . ?
C27 O8 1.253(9) . ?
C27 O7 1.282(9) . ?
C28 C29 1.379(11) . ?
C28 C33 1.403(12) . ?
C29 C30 1.385(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.399(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.382(11) . ?
C31 C34 1.498(11) . ?
C32 C33 1.389(11) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C38 1.385(12) . ?
C34 C35 1.386(12) . ?
C35 C36 1.395(10) . ?
C35 H35 0.9300 . ?
C36 N3 1.344(10) . ?
C36 H36 0.9300 . ?
C37 N3 1.338(10) . ?
C37 C38 1.396(11) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 O9 1.376(9) . ?
C39 C44 1.391(11) . ?
C39 C40 1.398(12) . ?
C40 C41 1.404(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.376(12) . ?
C41 C45 1.482(13) . ?
C42 C43 1.425(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.376(12) . ?
C43 C46 1.491(13) . ?
C44 H44 0.9300 . ?
Co1 O14 2.053(6) . ?
Co1 O15 2.080(6) . ?
Co1 N1 2.138(7) 1_556 ?
Co1 O4 2.192(7) 1_655 ?
Co1 O2 2.283(7) . ?
Co1 O1 2.288(6) . ?
Co1 O3 2.369(6) 1_655 ?
Co2 O6 2.035(5) 2_756 ?
Co2 O5 2.065(5) . ?
Co2 N3 2.132(6) 2_755 ?
Co2 O16 2.137(6) . ?
Co2 O7 2.144(6) 2_656 ?
Co2 O8 2.317(5) 2_656 ?
N1 Co1 2.138(7) 1_554 ?
N3 Co2 2.132(6) 2_755 ?
O2 Co3 2.137(8) 1_655 ?
O3 Co1 2.369(6) 1_455 ?
O4 Co3 1.785(8) . ?
O4 Co1 2.192(7) 1_455 ?
O6 Co2 2.035(5) 2_756 ?
O7 Co2 2.144(6) 2_656 ?
O8 Co2 2.317(5) 2_656 ?
O14 H14B 0.8500 . ?
O14 H14A 0.8500 . ?
O15 H15B 0.8501 . ?
O15 H15A 0.8499 . ?
O16 H16A 0.8499 . ?
O16 H16B 0.8500 . ?
O9 H9A 0.8500 . ?
O10 C45 1.264(11) . ?
O11 C45 1.271(10) . ?
O11 Co3 1.927(8) . ?
O12 C46 1.290(12) . ?
O12 Co3 1.845(8) 2_565 ?
O12 H12A 0.8500 . ?
O13 C46 1.184(13) . ?
Co3 O12 1.845(8) 2_565 ?
Co3 O2 2.137(8) 1_455 ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8501 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 117.5(8) . . ?
O1 C1 C2 122.1(7) . . ?
O2 C1 C2 120.2(7) . . ?
C3 C2 C7 119.0(7) . . ?
C3 C2 C1 119.6(7) . . ?
C7 C2 C1 121.4(7) . . ?
C2 C3 C4 122.8(8) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 117.1(7) . . ?
C5 C4 C9 122.5(7) . . ?
C3 C4 C9 120.4(7) . . ?
C4 C5 C6 121.4(8) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 120.5(8) . . ?
C7 C6 C8 120.4(7) . . ?
C5 C6 C8 119.1(7) . . ?
C6 C7 C2 119.1(7) . . ?
C6 C7 H7 120.5 . . ?
C2 C7 H7 120.5 . . ?
O3 C8 O4 117.7(8) . . ?
O3 C8 C6 121.9(7) . . ?
O4 C8 C6 120.3(7) . . ?
C14 C9 C10 116.5(8) . . ?
C14 C9 C4 122.9(8) . . ?
C10 C9 C4 120.6(7) . . ?
C11 C10 C9 122.3(8) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C12 120.3(8) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 118.5(8) . . ?
C13 C12 C15 121.8(8) . . ?
C11 C12 C15 119.6(8) . . ?
C12 C13 C14 121.1(8) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C9 121.1(8) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C16 C15 C19 116.6(8) . . ?
C16 C15 C12 120.5(8) . . ?
C19 C15 C12 122.9(8) . . ?
C17 C16 C15 119.8(8) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
N1 C17 C16 123.5(8) . . ?
N1 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?
N1 C18 C19 122.7(8) . . ?
N1 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C15 120.1(8) . . ?
C18 C19 H19 119.9 . . ?
C15 C19 H19 119.9 . . ?
O6 C20 O5 122.6(7) . . ?
O6 C20 C21 119.1(7) . . ?
O5 C20 C21 118.4(7) . . ?
C26 C21 C22 120.2(7) . . ?
C26 C21 C20 118.0(7) . . ?
C22 C21 C20 121.8(7) . . ?
C21 C22 C23 120.2(7) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 118.1(7) . . ?
C24 C23 C28 119.5(7) . . ?
C22 C23 C28 122.3(7) . . ?
C25 C24 C23 121.1(7) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C24 119.6(7) . . ?
C26 C25 C27 119.7(7) . . ?
C24 C25 C27 120.7(7) . . ?
C25 C26 C21 120.8(7) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
O8 C27 O7 120.4(7) . . ?
O8 C27 C25 121.6(7) . . ?
O7 C27 C25 118.0(7) . . ?
C29 C28 C33 117.9(7) . . ?
C29 C28 C23 122.2(7) . . ?
C33 C28 C23 119.9(7) . . ?
C28 C29 C30 121.6(8) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C31 120.4(8) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 118.4(7) . . ?
C32 C31 C34 119.9(7) . . ?
C30 C31 C34 121.7(7) . . ?
C31 C32 C33 121.0(8) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C28 120.7(8) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
C38 C34 C35 116.4(7) . . ?
C38 C34 C31 121.3(7) . . ?
C35 C34 C31 122.3(7) . . ?
C34 C35 C36 119.5(8) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
N3 C36 C35 124.0(8) . . ?
N3 C36 H36 118.0 . . ?
C35 C36 H36 118.0 . . ?
N3 C37 C38 122.6(7) . . ?
N3 C37 H37 118.7 . . ?
C38 C37 H37 118.7 . . ?
C34 C38 C37 120.9(8) . . ?
C34 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
O9 C39 C44 119.3(7) . . ?
O9 C39 C40 122.0(7) . . ?
C44 C39 C40 118.8(7) . . ?
C39 C40 C41 120.4(8) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C42 C41 C40 120.4(8) . . ?
C42 C41 C45 120.8(8) . . ?
C40 C41 C45 118.8(8) . . ?
C41 C42 C43 119.3(8) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C44 C43 C42 119.6(8) . . ?
C44 C43 C46 117.0(8) . . ?
C42 C43 C46 123.4(8) . . ?
C43 C44 C39 121.5(8) . . ?
C43 C44 H44 119.2 . . ?
C39 C44 H44 119.2 . . ?
O14 Co1 O15 173.9(2) . . ?
O14 Co1 N1 86.8(2) . 1_556 ?
O15 Co1 N1 87.9(2) . 1_556 ?
O14 Co1 O4 99.2(3) . 1_655 ?
O15 Co1 O4 83.2(2) . 1_655 ?
N1 Co1 O4 142.7(3) 1_556 1_655 ?
O14 Co1 O2 86.2(3) . . ?
O15 Co1 O2 99.8(3) . . ?
N1 Co1 O2 143.0(3) 1_556 . ?
O4 Co1 O2 74.3(2) 1_655 . ?
O14 Co1 O1 92.6(2) . . ?
O15 Co1 O1 90.3(2) . . ?
N1 Co1 O1 88.4(2) 1_556 . ?
O4 Co1 O1 127.6(2) 1_655 . ?
O2 Co1 O1 55.7(2) . . ?
O14 Co1 O3 87.0(2) . 1_655 ?
O15 Co1 O3 89.8(2) . 1_655 ?
N1 Co1 O3 87.9(2) 1_556 1_655 ?
O4 Co1 O3 56.0(2) 1_655 1_655 ?
O2 Co1 O3 127.8(2) . 1_655 ?
O1 Co1 O3 176.4(2) . 1_655 ?
O6 Co2 O5 96.2(2) 2_756 . ?
O6 Co2 N3 124.7(3) 2_756 2_755 ?
O5 Co2 N3 92.3(2) . 2_755 ?
O6 Co2 O16 79.5(2) 2_756 . ?
O5 Co2 O16 174.9(2) . . ?
N3 Co2 O16 88.0(2) 2_755 . ?
O6 Co2 O7 138.0(2) 2_756 2_656 ?
O5 Co2 O7 100.2(2) . 2_656 ?
N3 Co2 O7 93.1(2) 2_755 2_656 ?
O16 Co2 O7 84.9(2) . 2_656 ?
O6 Co2 O8 83.6(2) 2_756 2_656 ?
O5 Co2 O8 87.7(2) . 2_656 ?
N3 Co2 O8 151.4(2) 2_755 2_656 ?
O16 Co2 O8 94.6(2) . 2_656 ?
O7 Co2 O8 58.94(19) 2_656 2_656 ?
C17 N1 C18 117.0(7) . . ?
C17 N1 Co1 123.2(6) . 1_554 ?
C18 N1 Co1 119.8(5) . 1_554 ?
C37 N3 C36 116.4(6) . . ?
C37 N3 Co2 122.0(5) . 2_755 ?
C36 N3 Co2 120.8(5) . 2_755 ?
C1 O1 Co1 93.4(5) . . ?
C1 O2 Co3 151.0(7) . 1_655 ?
C1 O2 Co1 93.4(5) . . ?
Co3 O2 Co1 91.2(3) 1_655 . ?
C8 O3 Co1 89.0(5) . 1_455 ?
C8 O4 Co3 157.7(6) . . ?
C8 O4 Co1 97.2(5) . 1_455 ?
Co3 O4 Co1 104.7(3) . 1_455 ?
C20 O5 Co2 124.2(5) . . ?
C20 O6 Co2 118.0(5) . 2_756 ?
C27 O7 Co2 93.8(5) . 2_656 ?
C27 O8 Co2 86.7(5) . 2_656 ?
Co1 O14 H14B 109.5 . . ?
Co1 O14 H14A 109.3 . . ?
H14B O14 H14A 109.9 . . ?
Co1 O15 H15B 109.2 . . ?
Co1 O15 H15A 109.3 . . ?
H15B O15 H15A 109.5 . . ?
Co2 O16 H16A 109.3 . . ?
Co2 O16 H16B 109.2 . . ?
H16A O16 H16B 109.5 . . ?
C39 O9 H9A 109.0 . . ?
C45 O11 Co3 135.2(7) . . ?
C46 O12 Co3 148.5(7) . 2_565 ?
C46 O12 H12A 108.8 . . ?
Co3 O12 H12A 46.1 2_565 . ?
O10 C45 O11 122.1(9) . . ?
O10 C45 C41 121.4(8) . . ?
O11 C45 C41 116.4(8) . . ?
O13 C46 O12 120.1(10) . . ?
O13 C46 C43 123.8(10) . . ?
O12 C46 C43 116.1(10) . . ?
O4 Co3 O12 131.6(4) . 2_565 ?
O4 Co3 O11 96.4(4) . . ?
O12 Co3 O11 116.0(4) 2_565 . ?
O4 Co3 O2 86.7(3) . 1_455 ?
O12 Co3 O2 88.4(4) 2_565 1_455 ?
O11 Co3 O2 141.7(4) . 1_455 ?
H1WA O1W H1WB 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
O1 C1 C2 C3 -171.7(8) . . . . ?
O2 C1 C2 C3 12.3(12) . . . . ?
O1 C1 C2 C7 7.7(12) . . . . ?
O2 C1 C2 C7 -168.3(8) . . . . ?
C7 C2 C3 C4 1.3(12) . . . . ?
C1 C2 C3 C4 -179.3(7) . . . . ?
C2 C3 C4 C5 -1.6(12) . . . . ?
C2 C3 C4 C9 177.4(7) . . . . ?
C3 C4 C5 C6 -0.2(11) . . . . ?
C9 C4 C5 C6 -179.2(7) . . . . ?
C4 C5 C6 C7 2.2(12) . . . . ?
C4 C5 C6 C8 -178.8(7) . . . . ?
C5 C6 C7 C2 -2.5(11) . . . . ?
C8 C6 C7 C2 178.6(7) . . . . ?
C3 C2 C7 C6 0.8(11) . . . . ?
C1 C2 C7 C6 -178.7(7) . . . . ?
C7 C6 C8 O3 11.7(11) . . . . ?
C5 C6 C8 O3 -167.3(7) . . . . ?
C7 C6 C8 O4 -166.5(8) . . . . ?
C5 C6 C8 O4 14.6(11) . . . . ?
C5 C4 C9 C14 -33.5(12) . . . . ?
C3 C4 C9 C14 147.6(8) . . . . ?
C5 C4 C9 C10 144.7(8) . . . . ?
C3 C4 C9 C10 -34.2(11) . . . . ?
C14 C9 C10 C11 -2.0(13) . . . . ?
C4 C9 C10 C11 179.7(8) . . . . ?
C9 C10 C11 C12 0.2(14) . . . . ?
C10 C11 C12 C13 3.0(13) . . . . ?
C10 C11 C12 C15 179.8(8) . . . . ?
C11 C12 C13 C14 -4.3(13) . . . . ?
C15 C12 C13 C14 179.0(8) . . . . ?
C12 C13 C14 C9 2.6(14) . . . . ?
C10 C9 C14 C13 0.6(12) . . . . ?
C4 C9 C14 C13 178.9(8) . . . . ?
C13 C12 C15 C16 -135.5(9) . . . . ?
C11 C12 C15 C16 47.8(12) . . . . ?
C13 C12 C15 C19 44.2(13) . . . . ?
C11 C12 C15 C19 -132.5(9) . . . . ?
C19 C15 C16 C17 -4.1(12) . . . . ?
C12 C15 C16 C17 175.6(8) . . . . ?
C15 C16 C17 N1 3.6(13) . . . . ?
N1 C18 C19 C15 3.0(13) . . . . ?
C16 C15 C19 C18 1.1(12) . . . . ?
C12 C15 C19 C18 -178.7(8) . . . . ?
O6 C20 C21 C26 -158.2(7) . . . . ?
O5 C20 C21 C26 21.3(10) . . . . ?
O6 C20 C21 C22 23.0(11) . . . . ?
O5 C20 C21 C22 -157.5(7) . . . . ?
C26 C21 C22 C23 -2.1(11) . . . . ?
C20 C21 C22 C23 176.7(7) . . . . ?
C21 C22 C23 C24 2.1(11) . . . . ?
C21 C22 C23 C28 -175.6(7) . . . . ?
C22 C23 C24 C25 0.4(11) . . . . ?
C28 C23 C24 C25 178.1(7) . . . . ?
C23 C24 C25 C26 -2.8(11) . . . . ?
C23 C24 C25 C27 177.8(7) . . . . ?
C24 C25 C26 C21 2.8(11) . . . . ?
C27 C25 C26 C21 -177.8(7) . . . . ?
C22 C21 C26 C25 -0.4(11) . . . . ?
C20 C21 C26 C25 -179.2(7) . . . . ?
C26 C25 C27 O8 -156.6(7) . . . . ?
C24 C25 C27 O8 22.8(11) . . . . ?
C26 C25 C27 O7 22.3(11) . . . . ?
C24 C25 C27 O7 -158.4(7) . . . . ?
C24 C23 C28 C29 145.8(8) . . . . ?
C22 C23 C28 C29 -36.5(12) . . . . ?
C24 C23 C28 C33 -32.8(12) . . . . ?
C22 C23 C28 C33 144.8(8) . . . . ?
C33 C28 C29 C30 1.6(13) . . . . ?
C23 C28 C29 C30 -177.1(8) . . . . ?
C28 C29 C30 C31 -1.1(13) . . . . ?
C29 C30 C31 C32 -0.2(12) . . . . ?
C29 C30 C31 C34 -178.2(8) . . . . ?
C30 C31 C32 C33 0.9(13) . . . . ?
C34 C31 C32 C33 178.9(8) . . . . ?
C31 C32 C33 C28 -0.4(14) . . . . ?
C29 C28 C33 C32 -0.9(13) . . . . ?
C23 C28 C33 C32 177.8(8) . . . . ?
C32 C31 C34 C38 33.6(12) . . . . ?
C30 C31 C34 C38 -148.4(8) . . . . ?
C32 C31 C34 C35 -146.6(8) . . . . ?
C30 C31 C34 C35 31.4(12) . . . . ?
C38 C34 C35 C36 -4.0(11) . . . . ?
C31 C34 C35 C36 176.2(7) . . . . ?
C34 C35 C36 N3 1.4(12) . . . . ?
C35 C34 C38 C37 4.5(12) . . . . ?
C31 C34 C38 C37 -175.7(7) . . . . ?
N3 C37 C38 C34 -2.4(13) . . . . ?
O9 C39 C40 C41 178.7(7) . . . . ?
C44 C39 C40 C41 -2.0(12) . . . . ?
C39 C40 C41 C42 1.2(13) . . . . ?
C39 C40 C41 C45 -177.1(8) . . . . ?
C40 C41 C42 C43 -0.3(13) . . . . ?
C45 C41 C42 C43 177.9(8) . . . . ?
C41 C42 C43 C44 0.3(12) . . . . ?
C41 C42 C43 C46 -179.2(9) . . . . ?
C42 C43 C44 C39 -1.1(12) . . . . ?
C46 C43 C44 C39 178.4(8) . . . . ?
O9 C39 C44 C43 -178.7(7) . . . . ?
C40 C39 C44 C43 2.0(12) . . . . ?
C16 C17 N1 C18 0.4(12) . . . . ?
C16 C17 N1 Co1 -178.7(6) . . . 1_554 ?
C19 C18 N1 C17 -3.7(12) . . . . ?
C19 C18 N1 Co1 175.5(6) . . . 1_554 ?
C38 C37 N3 C36 -0.4(11) . . . . ?
C38 C37 N3 Co2 169.5(6) . . . 2_755 ?
C35 C36 N3 C37 0.8(11) . . . . ?
C35 C36 N3 Co2 -169.2(6) . . . 2_755 ?
O2 C1 O1 Co1 -1.4(9) . . . . ?
C2 C1 O1 Co1 -177.6(7) . . . . ?
O14 Co1 O1 C1 84.5(5) . . . . ?
O15 Co1 O1 C1 -100.9(5) . . . . ?
N1 Co1 O1 C1 171.2(5) 1_556 . . . ?
O4 Co1 O1 C1 -19.2(6) 1_655 . . . ?
O2 Co1 O1 C1 0.8(5) . . . . ?
O3 Co1 O1 C1 168(3) 1_655 . . . ?
O1 C1 O2 Co3 100.1(13) . . . 1_655 ?
C2 C1 O2 Co3 -83.7(14) . . . 1_655 ?
O1 C1 O2 Co1 1.4(9) . . . . ?
C2 C1 O2 Co1 177.6(7) . . . . ?
O14 Co1 O2 C1 -96.6(6) . . . . ?
O15 Co1 O2 C1 82.7(6) . . . . ?
N1 Co1 O2 C1 -16.9(8) 1_556 . . . ?
O4 Co1 O2 C1 162.8(6) 1_655 . . . ?
O1 Co1 O2 C1 -0.8(5) . . . . ?
O3 Co1 O2 C1 -179.8(5) 1_655 . . . ?
O14 Co1 O2 Co3 112.1(3) . . . 1_655 ?
O15 Co1 O2 Co3 -68.6(3) . . . 1_655 ?
N1 Co1 O2 Co3 -168.2(3) 1_556 . . 1_655 ?
O4 Co1 O2 Co3 11.5(3) 1_655 . . 1_655 ?
O1 Co1 O2 Co3 -152.1(4) . . . 1_655 ?
O3 Co1 O2 Co3 28.9(4) 1_655 . . 1_655 ?
O4 C8 O3 Co1 -3.1(7) . . . 1_455 ?
C6 C8 O3 Co1 178.7(6) . . . 1_455 ?
O3 C8 O4 Co3 172.5(14) . . . . ?
C6 C8 O4 Co3 -9(2) . . . . ?
O3 C8 O4 Co1 3.4(8) . . . 1_455 ?
C6 C8 O4 Co1 -178.4(6) . . . 1_455 ?
O6 C20 O5 Co2 -102.6(8) . . . . ?
C21 C20 O5 Co2 77.9(8) . . . . ?
O6 Co2 O5 C20 121.6(6) 2_756 . . . ?
N3 Co2 O5 C20 -3.7(6) 2_755 . . . ?
O16 Co2 O5 C20 89(3) . . . . ?
O7 Co2 O5 C20 -97.2(6) 2_656 . . . ?
O8 Co2 O5 C20 -155.1(6) 2_656 . . . ?
O5 C20 O6 Co2 -0.9(10) . . . 2_756 ?
C21 C20 O6 Co2 178.6(5) . . . 2_756 ?
O8 C27 O7 Co2 -2.8(8) . . . 2_656 ?
C25 C27 O7 Co2 178.4(6) . . . 2_656 ?
O7 C27 O8 Co2 2.6(7) . . . 2_656 ?
C25 C27 O8 Co2 -178.6(7) . . . 2_656 ?
Co3 O11 C45 O10 -22.7(16) . . . . ?
Co3 O11 C45 C41 159.4(7) . . . . ?
C42 C41 C45 O10 176.9(9) . . . . ?
C40 C41 C45 O10 -4.8(13) . . . . ?
C42 C41 C45 O11 -5.2(13) . . . . ?
C40 C41 C45 O11 173.1(8) . . . . ?
Co3 O12 C46 O13 34(2) 2_565 . . . ?
Co3 O12 C46 C43 -148.1(14) 2_565 . . . ?
C44 C43 C46 O13 5.1(15) . . . . ?
C42 C43 C46 O13 -175.4(10) . . . . ?
C44 C43 C46 O12 -172.9(9) . . . . ?
C42 C43 C46 O12 6.6(14) . . . . ?
C8 O4 Co3 O12 -69.3(19) . . . 2_565 ?
Co1 O4 Co3 O12 99.6(6) 1_455 . . 2_565 ?
C8 O4 Co3 O11 64.2(18) . . . . ?
Co1 O4 Co3 O11 -127.0(3) 1_455 . . . ?
C8 O4 Co3 O2 -154.2(17) . . . 1_455 ?
Co1 O4 Co3 O2 14.7(3) 1_455 . . 1_455 ?
C45 O11 Co3 O4 65.0(11) . . . . ?
C45 O11 Co3 O12 -152.2(10) . . . 2_565 ?
C45 O11 Co3 O2 -27.6(14) . . . 1_455 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.125
_refine_diff_density_min         -1.820
_refine_diff_density_rms         0.137
