# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1831046'
loop_
_audit_author_name
_audit_author_address
'Liansheng Cui' 'Baise University'
_audit_update_record             
;
2018-03-21 deposited with the CCDC.	2019-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104.50 H82 Cl Co4 N16 O24.50'
_chemical_formula_weight         2225.03

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

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/acd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/4, x+3/4, z+1/4'
'x, -y, -z+1/2'
'-x+1/2, -y, z+1/2'
'-y+1/4, -x+1/4, -z+1/4'
'y+1/4, x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+3/4'
'x+1/2, -y+1/2, -z+1'
'-x+1, -y+1/2, z+1'
'-y+3/4, -x+3/4, -z+3/4'
'y+3/4, x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-1/4'
'-x, y, z-1/2'
'x-1/2, y, -z-1/2'
'y-1/4, x-1/4, z-1/4'
'-y-1/4, -x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z+1/4'
'-x+1/2, y+1/2, z'
'x, y+1/2, -z'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'

_cell_length_a                   18.4694(7)
_cell_length_b                   18.4694(7)
_cell_length_c                   61.6922(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     21044.4(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    78901
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      27.501

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9136
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8685
_exptl_absorpt_correction_T_max  0.8990
_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  'multiwire proportional'
_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            133348
_diffrn_reflns_av_R_equivalents  0.1614
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4903
_reflns_number_gt                4231
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1270P)²+124.6357P] 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         4903
_refine_ls_number_parameters     365
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.1276
_refine_ls_wR_factor_ref         0.3064
_refine_ls_wR_factor_gt          0.2955
_refine_ls_goodness_of_fit_ref   1.317
_refine_ls_restrained_S_all      1.321
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.35653(5) 0.84536(6) 0.433285(15) 0.0430(4) Uani 1 1 d . A .
Cl1 Cl 0.2500 0.5433(14) 0.5000 0.178(8) Uani 0.25 2 d SPDU . .
Cl2 Cl 0.2500 0.3939(14) 0.5000 0.173(8) Uani 0.25 2 d SPDU . .
N1 N 0.3954(4) 0.7290(4) 0.48987(10) 0.062(2) Uani 1 1 d . . .
N2 N 0.3786(4) 0.7743(4) 0.45757(10) 0.0576(19) Uani 1 1 d . . .
N3 N 0.4769(4) 0.4770(3) 0.63122(9) 0.0475(16) Uani 1 1 d . . .
N4 N 0.5263(4) 0.4184(3) 0.65845(10) 0.0519(16) Uani 1 1 d U . .
O1 O 0.2636(3) 0.8885(3) 0.44316(13) 0.074(2) Uani 1 1 d . . .
O2 O 0.2799(4) 0.9342(4) 0.41115(16) 0.102(3) Uani 1 1 d U . .
O3 O 0.4281(3) 0.9356(4) 0.45056(11) 0.0680(17) Uani 1 1 d . . .
O4 O 0.4544(3) 0.8746(3) 0.42146(9) 0.0555(14) Uani 1 1 d . . .
O5 O 0.4027(4) 0.7119(3) 0.57968(9) 0.080(2) Uani 1 1 d . A .
O6 O 0.4472(5) 0.9481(5) 0.49492(13) 0.123(3) Uani 1 1 d . . .
H6C H 0.4424 0.9449 0.4812 0.148 Uiso 1 1 d RD . .
H6D H 0.4425 0.9923 0.4984 0.148 Uiso 1 1 d R . .
O7 O 0.186(2) 0.936(2) 0.3750 0.121(12) Uani 0.25 2 d SPU . .
H7 H 0.2197 0.9294 0.3843 0.146 Uiso 0.25 1 d PR . .
C1 C 0.3736(5) 0.7849(4) 0.47835(11) 0.0477(19) Uani 1 1 d . A .
H1 H 0.3563 0.8276 0.4845 0.057 Uiso 1 1 calc R . .
C2 C 0.3828(13) 0.6965(11) 0.4552(3) 0.070(4) Uani 0.528(13) 1 d PU A 12
H2 H 0.3792 0.6708 0.4423 0.084 Uiso 0.528(13) 1 calc PR A 12
C3 C 0.3928(12) 0.6677(11) 0.4751(3) 0.067(4) Uani 0.528(13) 1 d PU A 12
H3 H 0.3971 0.6190 0.4786 0.080 Uiso 0.528(13) 1 calc PR A 12
C2' C 0.4276(15) 0.7197(12) 0.4563(3) 0.070(4) Uani 0.472(13) 1 d P A 2
H2' H 0.4498 0.7045 0.4436 0.084 Uiso 0.472(13) 1 calc PR A 2
C3' C 0.4395(14) 0.6905(12) 0.4760(3) 0.067(4) Uani 0.472(13) 1 d P A 2
H3' H 0.4707 0.6526 0.4794 0.080 Uiso 0.472(13) 1 calc PR A 2
C4 C 0.3965(4) 0.7211(4) 0.51314(12) 0.0489(19) Uani 1 1 d . A .
C5 C 0.3538(5) 0.7656(5) 0.52558(13) 0.060(2) Uani 1 1 d . . .
H5 H 0.3229 0.7989 0.5191 0.072 Uiso 1 1 calc R A .
C6 C 0.3573(5) 0.7604(5) 0.54782(12) 0.063(3) Uani 1 1 d . A .
H6 H 0.3293 0.7909 0.5564 0.076 Uiso 1 1 calc R . .
C7 C 0.4016(5) 0.7109(5) 0.55732(12) 0.058(2) Uani 1 1 d . . .
C8 C 0.4430(6) 0.6671(5) 0.54491(14) 0.068(3) Uani 1 1 d . A .
H8 H 0.4730 0.6332 0.5515 0.081 Uiso 1 1 calc R . .
C9 C 0.4414(5) 0.6723(5) 0.52264(13) 0.064(3) Uani 1 1 d . . .
H9 H 0.4707 0.6426 0.5142 0.077 Uiso 1 1 calc R A .
C10 C 0.5186(5) 0.4810(4) 0.64880(12) 0.053(2) Uani 1 1 d . . .
H10 H 0.5398 0.5236 0.6537 0.064 Uiso 1 1 calc R . .
C11 C 0.4854(5) 0.3723(4) 0.64623(12) 0.056(2) Uani 1 1 d U . .
H11 H 0.4793 0.3233 0.6492 0.067 Uiso 1 1 calc R . .
C12 C 0.4552(5) 0.4067(4) 0.62943(12) 0.057(2) Uani 1 1 d . . .
H12 H 0.4257 0.3868 0.6188 0.068 Uiso 1 1 calc R . .
C13 C 0.4594(4) 0.5363(4) 0.61679(11) 0.0458(18) Uani 1 1 d . A .
C14 C 0.5080(6) 0.5905(4) 0.61400(14) 0.063(2) Uani 1 1 d . . .
H14 H 0.5528 0.5889 0.6209 0.075 Uiso 1 1 calc R . .
C15 C 0.4903(6) 0.6482(5) 0.60083(16) 0.068(3) Uani 1 1 d . A .
H15 H 0.5233 0.6855 0.5987 0.082 Uiso 1 1 calc R . .
C16 C 0.4236(6) 0.6504(4) 0.59086(12) 0.061(2) Uani 1 1 d . . .
C17 C 0.3774(6) 0.5939(5) 0.59330(14) 0.069(3) Uani 1 1 d . A .
H17 H 0.3335 0.5943 0.5859 0.083 Uiso 1 1 calc R . .
C18 C 0.3943(5) 0.5358(5) 0.60652(13) 0.057(2) Uani 1 1 d . . .
H18 H 0.3621 0.4976 0.6083 0.069 Uiso 1 1 calc R A .
C19 C 0.2438(5) 0.9291(5) 0.4278(2) 0.076(3) Uani 1 1 d . A .
C20 C 0.1735(4) 0.9694(4) 0.43010(16) 0.055(2) Uani 1 1 d . . .
C21 C 0.1309(4) 0.9589(4) 0.44758(16) 0.058(2) Uani 1 1 d . A .
H21 H 0.1463 0.9277 0.4585 0.070 Uiso 1 1 calc R . .
C22 C 0.0644(5) 0.9936(4) 0.44961(14) 0.054(2) Uani 1 1 d . . .
H22 H 0.0352 0.9852 0.4616 0.064 Uiso 1 1 calc R A .
C23 C 0.4706(4) 0.9217(4) 0.43555(13) 0.0473(18) Uani 1 1 d . A .
C24 C 0.5423(4) 0.9592(4) 0.43354(13) 0.0473(18) Uani 1 1 d . . .
C25 C 0.5858(4) 0.9488(5) 0.41554(14) 0.057(2) Uani 1 1 d . A .
H25 H 0.5711 0.9179 0.4045 0.068 Uiso 1 1 calc R . .
C26 C 0.6514(4) 0.9847(5) 0.41417(17) 0.068(3) Uani 1 1 d . . .
H26 H 0.6808 0.9774 0.4022 0.082 Uiso 1 1 calc R A .
C27 C 0.2231(9) 0.4686(14) 0.4856(4) 0.175(9) Uani 0.13 1 d PDU . .
H27A H 0.2391 0.4686 0.4708 0.210 Uiso 0.13 1 d PR . .
H27B H 0.1711 0.4686 0.4857 0.210 Uiso 0.13 1 d PR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.988(6) . ?
Co1 O4 2.022(6) . ?
Co1 N2 2.033(6) . ?
Co1 N4 2.046(6) 10_544 ?
Co1 O3 2.379(6) . ?
Cl1 C27 1.715(10) . ?
Cl1 C27 1.715(10) 8_556 ?
Cl2 C27 1.716(11) 8_556 ?
Cl2 C27 1.716(10) . ?
N1 C1 1.316(9) . ?
N1 C3' 1.38(2) . ?
N1 C4 1.443(9) . ?
N1 C3 1.45(2) . ?
N2 C1 1.300(9) . ?
N2 C2' 1.36(2) . ?
N2 C2 1.45(2) . ?
N3 C10 1.332(9) . ?
N3 C12 1.364(10) . ?
N3 C13 1.448(9) . ?
N4 C10 1.308(9) . ?
N4 C11 1.367(11) . ?
N4 Co1 2.046(6) 15_454 ?
O1 C19 1.260(13) . ?
O2 C19 1.230(13) . ?
O3 C23 1.241(10) . ?
O4 C23 1.265(9) . ?
O5 C7 1.380(9) . ?
O5 C16 1.384(9) . ?
O6 H6C 0.8500 . ?
O6 H6D 0.8500 . ?
O7 H7 0.8516 . ?
C1 H1 0.9300 . ?
C2 C3 1.35(3) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C2' C3' 1.34(3) . ?
C2' H2' 0.9300 . ?
C3' H3' 0.9300 . ?
C4 C9 1.358(11) . ?
C4 C5 1.374(11) . ?
C5 C6 1.377(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.359(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.351(11) . ?
C8 C9 1.378(11) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.337(11) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.356(12) . ?
C13 C18 1.358(11) . ?
C14 C15 1.379(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.356(14) . ?
C17 C18 1.384(12) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.503(12) . ?
C20 C21 1.349(12) . ?
C20 C26 1.361(12) 24_575 ?
C21 C22 1.391(12) . ?
C21 H21 0.9300 . ?
C22 C24 1.382(11) 24_575 ?
C22 H22 0.9300 . ?
C23 C24 1.499(11) . ?
C24 C22 1.382(11) 24_675 ?
C24 C25 1.385(12) . ?
C25 C26 1.383(12) . ?
C25 H25 0.9300 . ?
C26 C20 1.361(12) 24_675 ?
C26 H26 0.9300 . ?
C27 C27 2.04(4) 8_556 ?
C27 H27A 0.9600 . ?
C27 H27B 0.9601 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O4 140.8(3) . . ?
O1 Co1 N2 101.9(3) . . ?
O4 Co1 N2 105.0(3) . . ?
O1 Co1 N4 106.5(3) . 10_544 ?
O4 Co1 N4 95.6(2) . 10_544 ?
N2 Co1 N4 101.3(3) . 10_544 ?
O1 Co1 O3 93.5(2) . . ?
O4 Co1 O3 58.5(2) . . ?
N2 Co1 O3 90.6(3) . . ?
N4 Co1 O3 153.8(2) 10_544 . ?
C27 Cl1 C27 73.0(13) . 8_556 ?
C27 Cl2 C27 72.9(13) 8_556 . ?
C1 N1 C3' 104.4(10) . . ?
C1 N1 C4 128.4(6) . . ?
C3' N1 C4 123.9(10) . . ?
C1 N1 C3 105.2(9) . . ?
C3' N1 C3 39.6(10) . . ?
C4 N1 C3 123.0(10) . . ?
C1 N2 C2' 102.4(11) . . ?
C1 N2 C2 104.6(9) . . ?
C2' N2 C2 38.7(11) . . ?
C1 N2 Co1 128.0(5) . . ?
C2' N2 Co1 124.9(10) . . ?
C2 N2 Co1 125.3(9) . . ?
C10 N3 C12 106.7(6) . . ?
C10 N3 C13 126.0(6) . . ?
C12 N3 C13 127.3(6) . . ?
C10 N4 C11 103.8(6) . . ?
C10 N4 Co1 127.5(6) . 15_454 ?
C11 N4 Co1 128.1(5) . 15_454 ?
C19 O1 Co1 105.0(7) . . ?
C23 O3 Co1 82.7(5) . . ?
C23 O4 Co1 98.5(5) . . ?
C7 O5 C16 119.4(6) . . ?
H6C O6 H6D 107.9 . . ?
N2 C1 N1 113.1(7) . . ?
N2 C1 H1 123.4 . . ?
N1 C1 H1 123.4 . . ?
C3 C2 N2 107.9(16) . . ?
C3 C2 H2 126.1 . . ?
N2 C2 H2 126.1 . . ?
C2 C3 N1 105.5(16) . . ?
C2 C3 H3 127.2 . . ?
N1 C3 H3 127.2 . . ?
C3' C2' N2 110.9(18) . . ?
C3' C2' H2' 124.6 . . ?
N2 C2' H2' 124.6 . . ?
C2' C3' N1 104.8(17) . . ?
C2' C3' H3' 127.6 . . ?
N1 C3' H3' 127.6 . . ?
C9 C4 C5 120.5(7) . . ?
C9 C4 N1 120.3(7) . . ?
C5 C4 N1 119.2(7) . . ?
C4 C5 C6 119.2(7) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 120.3(7) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C6 119.9(7) . . ?
C8 C7 O5 124.5(7) . . ?
C6 C7 O5 115.6(7) . . ?
C7 C8 C9 120.8(8) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 119.3(8) . . ?
C4 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N4 C10 N3 112.7(7) . . ?
N4 C10 H10 123.7 . . ?
N3 C10 H10 123.7 . . ?
C12 C11 N4 111.2(7) . . ?
C12 C11 H11 124.4 . . ?
N4 C11 H11 124.4 . . ?
C11 C12 N3 105.5(7) . . ?
C11 C12 H12 127.2 . . ?
N3 C12 H12 127.2 . . ?
C14 C13 C18 122.1(8) . . ?
C14 C13 N3 119.2(7) . . ?
C18 C13 N3 118.6(7) . . ?
C13 C14 C15 119.1(9) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 120.0(9) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 119.4(8) . . ?
C17 C16 O5 120.7(9) . . ?
C15 C16 O5 119.8(9) . . ?
C16 C17 C18 121.3(9) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C17 118.0(9) . . ?
C13 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
O2 C19 O1 121.0(9) . . ?
O2 C19 C20 120.6(10) . . ?
O1 C19 C20 118.4(10) . . ?
C21 C20 C26 119.5(8) . 24_575 ?
C21 C20 C19 120.4(8) . . ?
C26 C20 C19 120.0(9) 24_575 . ?
C20 C21 C22 121.3(8) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C24 C22 C21 119.2(8) 24_575 . ?
C24 C22 H22 120.4 24_575 . ?
C21 C22 H22 120.4 . . ?
O3 C23 O4 120.3(7) . . ?
O3 C23 C24 121.6(7) . . ?
O4 C23 C24 118.1(8) . . ?
C22 C24 C25 119.5(8) 24_675 . ?
C22 C24 C23 119.6(8) 24_675 . ?
C25 C24 C23 121.0(7) . . ?
C26 C25 C24 119.4(8) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C20 C26 C25 121.2(9) 24_675 . ?
C20 C26 H26 119.4 24_675 . ?
C25 C26 H26 119.4 . . ?
Cl1 C27 Cl2 107.0(13) . . ?
Cl1 C27 C27 53.5(7) . 8_556 ?
Cl2 C27 C27 53.5(7) . 8_556 ?
Cl1 C27 H27A 113.9 . . ?
Cl2 C27 H27A 113.8 . . ?
C27 C27 H27A 132.9 8_556 . ?
Cl1 C27 H27B 106.5 . . ?
Cl2 C27 H27B 106.5 . . ?
C27 C27 H27B 118.6 8_556 . ?
H27A C27 H27B 108.5 . . ?

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 Co1 N2 C1 -44.4(9) . . . . ?
O4 Co1 N2 C1 106.8(8) . . . . ?
N4 Co1 N2 C1 -154.2(8) 10_544 . . . ?
O3 Co1 N2 C1 49.4(8) . . . . ?
O1 Co1 N2 C2' 164.3(15) . . . . ?
O4 Co1 N2 C2' -44.5(15) . . . . ?
N4 Co1 N2 C2' 54.5(15) 10_544 . . . ?
O3 Co1 N2 C2' -102.0(15) . . . . ?
O1 Co1 N2 C2 116.5(13) . . . . ?
O4 Co1 N2 C2 -92.3(13) . . . . ?
N4 Co1 N2 C2 6.7(14) 10_544 . . . ?
O3 Co1 N2 C2 -149.8(13) . . . . ?
O4 Co1 O1 C19 52.5(8) . . . . ?
N2 Co1 O1 C19 -174.8(6) . . . . ?
N4 Co1 O1 C19 -69.1(7) 10_544 . . . ?
O3 Co1 O1 C19 93.8(6) . . . . ?
O1 Co1 O3 C23 -151.0(5) . . . . ?
O4 Co1 O3 C23 -0.2(4) . . . . ?
N2 Co1 O3 C23 107.1(5) . . . . ?
N4 Co1 O3 C23 -10.5(8) 10_544 . . . ?
O1 Co1 O4 C23 50.8(6) . . . . ?
N2 Co1 O4 C23 -81.0(5) . . . . ?
N4 Co1 O4 C23 175.7(5) 10_544 . . . ?
O3 Co1 O4 C23 0.2(4) . . . . ?
C2' N2 C1 N1 -20.5(15) . . . . ?
C2 N2 C1 N1 19.3(14) . . . . ?
Co1 N2 C1 N1 -176.7(6) . . . . ?
C3' N1 C1 N2 21.2(15) . . . . ?
C4 N1 C1 N2 -179.0(9) . . . . ?
C3 N1 C1 N2 -19.8(14) . . . . ?
C1 N2 C2 C3 -11(2) . . . . ?
C2' N2 C2 C3 81(2) . . . . ?
Co1 N2 C2 C3 -175.2(12) . . . . ?
N2 C2 C3 N1 -1(2) . . . . ?
C1 N1 C3 C2 11.5(19) . . . . ?
C3' N1 C3 C2 -83(2) . . . . ?
C4 N1 C3 C2 172.1(14) . . . . ?
C1 N2 C2' C3' 12(2) . . . . ?
C2 N2 C2' C3' -86(3) . . . . ?
Co1 N2 C2' C3' 168.9(15) . . . . ?
N2 C2' C3' N1 0(3) . . . . ?
C1 N1 C3' C2' -12(2) . . . . ?
C4 N1 C3' C2' -173.0(15) . . . . ?
C3 N1 C3' C2' 84(2) . . . . ?
C1 N1 C4 C9 -158.0(10) . . . . ?
C3' N1 C4 C9 -1.8(19) . . . . ?
C3 N1 C4 C9 46.0(17) . . . . ?
C1 N1 C4 C5 19.4(15) . . . . ?
C3' N1 C4 C5 175.7(15) . . . . ?
C3 N1 C4 C5 -136.5(13) . . . . ?
C9 C4 C5 C6 0.4(15) . . . . ?
N1 C4 C5 C6 -177.0(9) . . . . ?
C4 C5 C6 C7 -1.2(16) . . . . ?
C5 C6 C7 C8 0.8(16) . . . . ?
C5 C6 C7 O5 177.9(9) . . . . ?
C16 O5 C7 C8 -26.1(16) . . . . ?
C16 O5 C7 C6 156.9(10) . . . . ?
C6 C7 C8 C9 0.4(17) . . . . ?
O5 C7 C8 C9 -176.5(10) . . . . ?
C5 C4 C9 C8 0.7(15) . . . . ?
N1 C4 C9 C8 178.1(9) . . . . ?
C7 C8 C9 C4 -1.2(17) . . . . ?
C11 N4 C10 N3 -1.2(10) . . . . ?
Co1 N4 C10 N3 170.9(5) 15_454 . . . ?
C12 N3 C10 N4 0.7(10) . . . . ?
C13 N3 C10 N4 -178.4(7) . . . . ?
C10 N4 C11 C12 1.3(10) . . . . ?
Co1 N4 C11 C12 -170.8(6) 15_454 . . . ?
N4 C11 C12 N3 -0.9(10) . . . . ?
C10 N3 C12 C11 0.1(10) . . . . ?
C13 N3 C12 C11 179.2(7) . . . . ?
C10 N3 C13 C14 30.6(12) . . . . ?
C12 N3 C13 C14 -148.4(9) . . . . ?
C10 N3 C13 C18 -149.1(8) . . . . ?
C12 N3 C13 C18 31.9(12) . . . . ?
C18 C13 C14 C15 1.9(14) . . . . ?
N3 C13 C14 C15 -177.8(8) . . . . ?
C13 C14 C15 C16 0.5(15) . . . . ?
C14 C15 C16 C17 -3.1(14) . . . . ?
C14 C15 C16 O5 172.6(8) . . . . ?
C7 O5 C16 C17 -77.7(12) . . . . ?
C7 O5 C16 C15 106.6(10) . . . . ?
C15 C16 C17 C18 3.4(14) . . . . ?
O5 C16 C17 C18 -172.3(8) . . . . ?
C14 C13 C18 C17 -1.7(13) . . . . ?
N3 C13 C18 C17 178.0(7) . . . . ?
C16 C17 C18 C13 -1.0(14) . . . . ?
Co1 O1 C19 O2 1.1(12) . . . . ?
Co1 O1 C19 C20 178.9(7) . . . . ?
O2 C19 C20 C21 174.1(10) . . . . ?
O1 C19 C20 C21 -3.7(14) . . . . ?
O2 C19 C20 C26 -4.1(15) . . . 24_575 ?
O1 C19 C20 C26 178.1(9) . . . 24_575 ?
C26 C20 C21 C22 0.5(13) 24_575 . . . ?
C19 C20 C21 C22 -177.7(8) . . . . ?
C20 C21 C22 C24 -1.2(13) . . . 24_575 ?
Co1 O3 C23 O4 0.4(7) . . . . ?
Co1 O3 C23 C24 -179.3(6) . . . . ?
Co1 O4 C23 O3 -0.4(8) . . . . ?
Co1 O4 C23 C24 179.2(5) . . . . ?
O3 C23 C24 C22 5.1(11) . . . 24_675 ?
O4 C23 C24 C22 -174.6(7) . . . 24_675 ?
O3 C23 C24 C25 -173.2(8) . . . . ?
O4 C23 C24 C25 7.1(11) . . . . ?
C22 C24 C25 C26 1.3(12) 24_675 . . . ?
C23 C24 C25 C26 179.6(8) . . . . ?
C24 C25 C26 C20 -0.7(14) . . . 24_675 ?
C27 Cl1 C27 Cl2 0.000(4) 8_556 . . . ?
C27 Cl2 C27 Cl1 0.000(4) 8_556 . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.595
_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_21
_database_code_depnum_ccdc_archive 'CCDC 1834365'
loop_
_audit_author_name
_audit_author_address
'Liansheng Cui' 'Baise University'
_audit_update_record             
;
2018-04-04 deposited with the CCDC.	2019-05-22 downloaded from the CCDC.
;
_audit_creation_date             2018-04-03
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C70 H54 N12 Ni2 O10, 2(H2 O)'
_chemical_formula_sum            'C70 H58 N12 Ni2 O12'
_chemical_formula_weight         1376.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.7442(17)
_cell_length_b                   12.3398(19)
_cell_length_c                   12.8388(18)
_cell_angle_alpha                66.107(5)
_cell_angle_beta                 78.733(6)
_cell_angle_gamma                82.276(6)
_cell_volume                     1523.4(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15334
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.82
_cell_measurement_theta_min      1.76
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.7927
_exptl_absorpt_correction_T_min  0.7586
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_av_unetI/netI     0.1102
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15334
_diffrn_reflns_theta_full        23.82
_diffrn_reflns_theta_max         23.82
_diffrn_reflns_theta_min         1.76
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2876
_reflns_number_total             4670
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         4670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0872P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1775
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.0000 0.5000 0.5000 0.0174(3) Uani 1 2 d S . .
Ni2 Ni 0.0000 1.5000 0.0000 0.0209(3) Uani 1 2 d S . .
N1 N 0.2897(5) 0.3595(5) 0.3030(5) 0.0272(13) Uani 1 1 d . . .
N2 N 0.1515(5) 0.4596(4) 0.3881(4) 0.0215(12) Uani 1 1 d . . .
N3 N 0.6698(5) -0.3088(5) 0.0787(5) 0.0286(13) Uani 1 1 d . . .
N4 N 0.8180(5) -0.4330(5) 0.0364(5) 0.0282(13) Uani 1 1 d . . .
N5 N -0.3013(5) 0.3679(5) 0.4327(5) 0.0299(14) Uani 1 1 d . . .
N6 N -0.1453(5) 0.4703(4) 0.4279(4) 0.0238(12) Uani 1 1 d . . .
O1 O -0.0049(4) 0.6792(4) 0.3965(4) 0.0275(11) Uani 1 1 d . . .
O2 O 0.0053(5) 0.7125(4) 0.2104(4) 0.0390(13) Uani 1 1 d . . .
O3 O -0.0499(5) 1.3228(4) 0.0860(4) 0.0315(12) Uani 1 1 d . . .
O4 O -0.0202(5) 1.2839(4) 0.2643(4) 0.0325(12) Uani 1 1 d . . .
O5 O 0.0467(4) 1.5057(4) 0.1483(3) 0.0274(11) Uani 1 1 d . . .
H5A H 0.0143 1.4501 0.2087 0.033 Uiso 1 1 d R . .
H5B H 0.0221 1.5720 0.1534 0.033 Uiso 1 1 d R . .
O6 O 0.2396(5) 0.7219(5) 0.0295(5) 0.0605(17) Uani 1 1 d . . .
H6A H 0.1998 0.7095 -0.0154 0.073 Uiso 1 1 d R . .
H6B H 0.1864 0.7222 0.0878 0.073 Uiso 1 1 d R . .
C1 C -0.0009(6) 0.7455(5) 0.2914(6) 0.0228(15) Uani 1 1 d . . .
C2 C -0.0315(6) 1.2514(6) 0.1872(6) 0.0249(16) Uani 1 1 d . . .
C3 C -0.0062(6) 0.8758(6) 0.2638(6) 0.0253(16) Uani 1 1 d . . .
C4 C -0.0051(8) 0.9591(6) 0.1525(6) 0.044(2) Uani 1 1 d . . .
H4 H 0.0025 0.9333 0.0927 0.052 Uiso 1 1 calc R . .
C5 C -0.0146(8) 1.0784(6) 0.1276(6) 0.045(2) Uani 1 1 d . . .
H5 H -0.0150 1.1317 0.0516 0.054 Uiso 1 1 calc R . .
C6 C -0.0237(6) 1.1210(5) 0.2129(5) 0.0219(15) Uani 1 1 d . . .
C7 C -0.0204(7) 1.0385(6) 0.3236(6) 0.0289(17) Uani 1 1 d . . .
H7 H -0.0222 1.0641 0.3828 0.035 Uiso 1 1 calc R . .
C8 C -0.0144(6) 0.9183(6) 0.3481(6) 0.0281(16) Uani 1 1 d . . .
H8 H -0.0160 0.8648 0.4242 0.034 Uiso 1 1 calc R . .
C9 C 0.1794(6) 0.3588(6) 0.3753(5) 0.0260(16) Uani 1 1 d . . .
H9 H 0.1292 0.2940 0.4118 0.031 Uiso 1 1 calc R . .
C10 C 0.2501(6) 0.5293(6) 0.3219(6) 0.0310(16) Uani 1 1 d . . .
H10 H 0.2565 0.6067 0.3143 0.037 Uiso 1 1 calc R . .
C11 C 0.3359(7) 0.4703(6) 0.2698(6) 0.0363(18) Uani 1 1 d . . .
H11 H 0.4111 0.4980 0.2211 0.044 Uiso 1 1 calc R . .
C12 C 0.3444(6) 0.2650(6) 0.2676(5) 0.0255(15) Uani 1 1 d . . .
C13 C 0.4725(7) 0.2602(6) 0.2233(6) 0.0344(17) Uani 1 1 d . . .
H13 H 0.5242 0.3182 0.2165 0.041 Uiso 1 1 calc R . .
C14 C 0.5228(7) 0.1675(6) 0.1891(6) 0.0378(18) Uani 1 1 d . . .
H14 H 0.6079 0.1663 0.1563 0.045 Uiso 1 1 calc R . .
C15 C 0.4499(7) 0.0772(6) 0.2027(6) 0.0313(17) Uani 1 1 d . . .
C16 C 0.3231(7) 0.0849(7) 0.2461(7) 0.047(2) Uani 1 1 d . . .
H16 H 0.2714 0.0266 0.2538 0.056 Uiso 1 1 calc R . .
C17 C 0.2704(7) 0.1777(7) 0.2787(7) 0.045(2) Uani 1 1 d . . .
H17 H 0.1844 0.1805 0.3083 0.054 Uiso 1 1 calc R . .
C18 C 0.7932(7) -0.3442(6) 0.0705(6) 0.0323(17) Uani 1 1 d . . .
H18 H 0.8546 -0.3098 0.0871 0.039 Uiso 1 1 calc R . .
C19 C 0.7034(7) -0.4539(6) 0.0195(6) 0.0361(18) Uani 1 1 d . . .
H19 H 0.6909 -0.5116 -0.0061 0.043 Uiso 1 1 calc R . .
C20 C 0.6108(7) -0.3791(6) 0.0451(6) 0.0340(17) Uani 1 1 d . . .
H20 H 0.5248 -0.3757 0.0410 0.041 Uiso 1 1 calc R . .
C21 C 0.6136(7) -0.2128(6) 0.1116(6) 0.0310(17) Uani 1 1 d . . .
C22 C 0.6872(8) -0.1458(9) 0.1296(10) 0.078(3) Uani 1 1 d . . .
H22 H 0.7746 -0.1626 0.1237 0.093 Uiso 1 1 calc R . .
C23 C 0.6327(8) -0.0508(9) 0.1572(11) 0.088(4) Uani 1 1 d . . .
H23 H 0.6857 -0.0034 0.1674 0.105 Uiso 1 1 calc R . .
C24 C 0.5069(7) -0.0238(6) 0.1700(6) 0.0338(18) Uani 1 1 d . . .
C25 C 0.4347(8) -0.0958(8) 0.1548(9) 0.069(3) Uani 1 1 d . . .
H25 H 0.3469 -0.0812 0.1636 0.083 Uiso 1 1 calc R . .
C26 C 0.4873(8) -0.1906(8) 0.1268(9) 0.073(3) Uani 1 1 d . . .
H26 H 0.4346 -0.2395 0.1183 0.087 Uiso 1 1 calc R . .
C27 C -0.1844(6) 0.3649(6) 0.4560(6) 0.0265(16) Uani 1 1 d . . .
H27 H -0.1360 0.2949 0.4889 0.032 Uiso 1 1 calc R . .
C28 C -0.2448(7) 0.5471(6) 0.3831(6) 0.0354(18) Uani 1 1 d . . .
H28 H -0.2456 0.6295 0.3546 0.042 Uiso 1 1 calc R . .
C29 C -0.3409(7) 0.4849(6) 0.3869(7) 0.042(2) Uani 1 1 d . . .
H29 H -0.4190 0.5159 0.3628 0.050 Uiso 1 1 calc R . .
C30 C -0.3633(6) 0.2647(6) 0.4515(6) 0.0293(16) Uani 1 1 d . . .
C31 C -0.2923(7) 0.1784(7) 0.4220(7) 0.047(2) Uani 1 1 d . . .
H31 H -0.2077 0.1895 0.3881 0.056 Uiso 1 1 calc R . .
C32 C -0.3459(7) 0.0735(7) 0.4423(7) 0.047(2) Uani 1 1 d . . .
H32 H -0.2959 0.0146 0.4231 0.056 Uiso 1 1 calc R . .
C33 C -0.4720(6) 0.0555(6) 0.4905(6) 0.0258(15) Uani 1 1 d . . .
C34 C -0.5404(7) 0.1448(6) 0.5193(6) 0.0356(18) Uani 1 1 d . . .
H34 H -0.6253 0.1347 0.5524 0.043 Uiso 1 1 calc R . .
C35 C -0.4882(7) 0.2496(6) 0.5008(7) 0.0370(18) Uani 1 1 d . . .
H35 H -0.5370 0.3080 0.5215 0.044 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 2.100(5) 2_566 ?
Ni1 N2 2.100(5) . ?
Ni1 N6 2.103(5) . ?
Ni1 N6 2.103(5) 2_566 ?
Ni1 O1 2.068(4) 2_566 ?
Ni1 O1 2.068(4) . ?
Ni2 N4 2.061(5) 1_475 ?
Ni2 N4 2.061(5) 2_665 ?
Ni2 O3 2.101(4) . ?
Ni2 O3 2.101(4) 2_585 ?
Ni2 O5 2.091(4) . ?
Ni2 O5 2.091(4) 2_585 ?
N1 C9 1.354(8) . ?
N1 C11 1.387(8) . ?
N1 C12 1.433(8) . ?
N2 C9 1.307(8) . ?
N2 C10 1.373(8) . ?
N3 C18 1.336(8) . ?
N3 C20 1.378(8) . ?
N3 C21 1.435(8) . ?
N4 Ni2 2.061(5) 1_635 ?
N4 C18 1.315(8) . ?
N4 C19 1.366(9) . ?
N5 C27 1.340(8) . ?
N5 C29 1.362(8) . ?
N5 C30 1.429(8) . ?
N6 C27 1.305(8) . ?
N6 C28 1.378(8) . ?
O1 C1 1.258(8) . ?
O2 C1 1.250(7) . ?
O3 C2 1.277(7) . ?
O4 C2 1.241(7) . ?
O5 H5A 0.8500 . ?
O5 H5B 0.8500 . ?
O6 H6A 0.8501 . ?
O6 H6B 0.8499 . ?
C1 C3 1.495(8) . ?
C2 C6 1.500(8) . ?
C3 C4 1.380(9) . ?
C3 C8 1.365(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(8) . ?
C6 C7 1.377(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(9) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.343(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(9) . ?
C12 C17 1.369(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.394(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(10) . ?
C15 C16 1.373(10) . ?
C15 C24 1.491(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.349(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.328(10) . ?
C21 C26 1.339(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.342(10) . ?
C24 C25 1.346(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(11) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.350(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.362(9) . ?
C30 C35 1.370(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.394(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.382(9) . ?
C33 C33 1.480(12) 2_456 ?
C33 C34 1.377(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.392(9) . ?
C35 H35 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
N2 Ni1 N2 180.000(1) . 2_566 ?
N2 Ni1 N6 95.99(19) . . ?
N2 Ni1 N6 84.01(19) 2_566 . ?
N2 Ni1 N6 84.01(19) . 2_566 ?
N2 Ni1 N6 95.99(19) 2_566 2_566 ?
N6 Ni1 N6 180.0(3) . 2_566 ?
O1 Ni1 N2 92.89(18) . . ?
O1 Ni1 N2 87.11(18) 2_566 . ?
O1 Ni1 N2 92.89(18) 2_566 2_566 ?
O1 Ni1 N2 87.11(18) . 2_566 ?
O1 Ni1 N6 92.34(19) . . ?
O1 Ni1 N6 87.66(19) 2_566 . ?
O1 Ni1 N6 87.66(19) . 2_566 ?
O1 Ni1 N6 92.34(19) 2_566 2_566 ?
O1 Ni1 O1 180.000(1) 2_566 . ?
N4 Ni2 N4 180.0 2_665 1_475 ?
N4 Ni2 O3 86.8(2) 2_665 . ?
N4 Ni2 O3 93.2(2) 1_475 . ?
N4 Ni2 O3 93.2(2) 2_665 2_585 ?
N4 Ni2 O3 86.8(2) 1_475 2_585 ?
N4 Ni2 O5 89.63(19) 1_475 2_585 ?
N4 Ni2 O5 90.37(19) 2_665 2_585 ?
N4 Ni2 O5 89.63(19) 2_665 . ?
N4 Ni2 O5 90.37(19) 1_475 . ?
O3 Ni2 O3 180.000(1) . 2_585 ?
O5 Ni2 O3 87.12(17) . 2_585 ?
O5 Ni2 O3 92.88(17) 2_585 2_585 ?
O5 Ni2 O3 87.12(17) 2_585 . ?
O5 Ni2 O3 92.88(17) . . ?
O5 Ni2 O5 180.000(1) 2_585 . ?
C9 N1 C11 105.7(5) . . ?
C9 N1 C12 126.4(6) . . ?
C11 N1 C12 127.9(6) . . ?
C9 N2 Ni1 127.5(5) . . ?
C9 N2 C10 105.1(5) . . ?
C10 N2 Ni1 127.0(4) . . ?
C18 N3 C20 106.4(5) . . ?
C18 N3 C21 125.7(6) . . ?
C20 N3 C21 127.8(6) . . ?
C18 N4 Ni2 123.1(5) . 1_635 ?
C18 N4 C19 104.8(6) . . ?
C19 N4 Ni2 131.7(4) . 1_635 ?
C27 N5 C29 106.0(5) . . ?
C27 N5 C30 123.9(6) . . ?
C29 N5 C30 130.1(6) . . ?
C27 N6 Ni1 122.9(4) . . ?
C27 N6 C28 104.3(5) . . ?
C28 N6 Ni1 128.5(4) . . ?
C1 O1 Ni1 138.9(4) . . ?
C2 O3 Ni2 127.2(4) . . ?
Ni2 O5 H5A 111.2 . . ?
Ni2 O5 H5B 111.2 . . ?
H5A O5 H5B 109.3 . . ?
H6A O6 H6B 107.9 . . ?
O1 C1 C3 115.5(5) . . ?
O2 C1 O1 126.3(6) . . ?
O2 C1 C3 118.2(6) . . ?
O3 C2 C6 117.4(6) . . ?
O4 C2 O3 123.8(6) . . ?
O4 C2 C6 118.9(6) . . ?
C4 C3 C1 121.9(6) . . ?
C8 C3 C1 121.4(6) . . ?
C8 C3 C4 116.7(6) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(6) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(6) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C2 122.1(6) . . ?
C7 C6 C2 120.7(6) . . ?
C7 C6 C5 117.1(6) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.1(6) . . ?
C8 C7 H7 119.5 . . ?
C3 C8 C7 121.8(6) . . ?
C3 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
N1 C9 H9 123.8 . . ?
N2 C9 N1 112.4(6) . . ?
N2 C9 H9 123.8 . . ?
N2 C10 H10 124.7 . . ?
C11 C10 N2 110.5(6) . . ?
C11 C10 H10 124.7 . . ?
N1 C11 H11 126.9 . . ?
C10 C11 N1 106.2(6) . . ?
C10 C11 H11 126.9 . . ?
C13 C12 N1 120.5(6) . . ?
C17 C12 N1 120.0(6) . . ?
C17 C12 C13 119.5(6) . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.1(7) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.9(7) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C24 121.0(6) . . ?
C16 C15 C14 117.5(6) . . ?
C16 C15 C24 121.5(7) . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.6(7) . . ?
C17 C16 H16 119.2 . . ?
C12 C17 C16 120.3(7) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
N3 C18 H18 123.8 . . ?
N4 C18 N3 112.5(6) . . ?
N4 C18 H18 123.8 . . ?
N4 C19 H19 124.8 . . ?
C20 C19 N4 110.5(6) . . ?
C20 C19 H19 124.8 . . ?
N3 C20 H20 127.1 . . ?
C19 C20 N3 105.9(6) . . ?
C19 C20 H20 127.1 . . ?
C22 C21 N3 119.8(6) . . ?
C22 C21 C26 119.0(7) . . ?
C26 C21 N3 121.2(7) . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.5(8) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 118.4 . . ?
C24 C23 C22 123.1(8) . . ?
C24 C23 H23 118.4 . . ?
C23 C24 C15 122.2(7) . . ?
C23 C24 C25 115.8(7) . . ?
C25 C24 C15 121.9(7) . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.9(8) . . ?
C26 C25 H25 119.1 . . ?
C21 C26 C25 120.6(8) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
N5 C27 H27 123.4 . . ?
N6 C27 N5 113.2(6) . . ?
N6 C27 H27 123.4 . . ?
N6 C28 H28 125.1 . . ?
C29 C28 N6 109.8(6) . . ?
C29 C28 H28 125.1 . . ?
N5 C29 H29 126.7 . . ?
C28 C29 N5 106.7(6) . . ?
C28 C29 H29 126.7 . . ?
C31 C30 N5 117.5(6) . . ?
C31 C30 C35 120.4(6) . . ?
C35 C30 N5 122.1(6) . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(7) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.1(7) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C33 120.4(8) . 2_456 ?
C34 C33 C32 116.8(6) . . ?
C34 C33 C33 122.8(8) . 2_456 ?
C33 C34 H34 118.5 . . ?
C33 C34 C35 122.9(7) . . ?
C35 C34 H34 118.5 . . ?
C30 C35 C34 118.5(7) . . ?
C30 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?

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
Ni1 N2 C9 N1 -174.7(4) . . . . ?
Ni1 N2 C10 C11 174.0(5) . . . . ?
Ni1 N6 C27 N5 158.7(4) . . . . ?
Ni1 N6 C28 C29 -156.5(5) . . . . ?
Ni1 O1 C1 O2 2.1(12) . . . . ?
Ni1 O1 C1 C3 -178.9(4) . . . . ?
Ni2 N4 C18 N3 174.2(4) 1_635 . . . ?
Ni2 N4 C19 C20 -173.0(5) 1_635 . . . ?
Ni2 O3 C2 O4 24.9(10) . . . . ?
Ni2 O3 C2 C6 -155.3(4) . . . . ?
N1 C12 C13 C14 -179.7(6) . . . . ?
N1 C12 C17 C16 -179.1(7) . . . . ?
N2 Ni1 N2 C9 -120(100) 2_566 . . . ?
N2 Ni1 N2 C10 68(100) 2_566 . . . ?
N2 Ni1 N6 C27 83.4(5) . . . . ?
N2 Ni1 N6 C27 -96.6(5) 2_566 . . . ?
N2 Ni1 N6 C28 56.6(6) 2_566 . . . ?
N2 Ni1 N6 C28 -123.4(6) . . . . ?
N2 Ni1 O1 C1 -135.2(7) 2_566 . . . ?
N2 Ni1 O1 C1 44.8(7) . . . . ?
N2 C10 C11 N1 0.6(8) . . . . ?
N3 C21 C22 C23 177.7(9) . . . . ?
N3 C21 C26 C25 -178.0(9) . . . . ?
N4 Ni2 O3 C2 -100.4(5) 1_475 . . . ?
N4 Ni2 O3 C2 79.6(5) 2_665 . . . ?
N4 C19 C20 N3 0.2(8) . . . . ?
N5 C30 C31 C32 177.5(7) . . . . ?
N5 C30 C35 C34 -178.1(6) . . . . ?
N6 Ni1 N2 C9 118.9(5) 2_566 . . . ?
N6 Ni1 N2 C9 -61.1(5) . . . . ?
N6 Ni1 N2 C10 126.4(5) . . . . ?
N6 Ni1 N2 C10 -53.6(5) 2_566 . . . ?
N6 Ni1 N6 C27 -123(100) 2_566 . . . ?
N6 Ni1 N6 C28 30(100) 2_566 . . . ?
N6 Ni1 O1 C1 -51.4(7) . . . . ?
N6 Ni1 O1 C1 128.6(7) 2_566 . . . ?
N6 C28 C29 N5 -0.9(9) . . . . ?
O1 Ni1 N2 C9 -153.8(5) . . . . ?
O1 Ni1 N2 C9 26.2(5) 2_566 . . . ?
O1 Ni1 N2 C10 33.8(5) . . . . ?
O1 Ni1 N2 C10 -146.2(5) 2_566 . . . ?
O1 Ni1 N6 C27 176.6(5) . . . . ?
O1 Ni1 N6 C27 -3.4(5) 2_566 . . . ?
O1 Ni1 N6 C28 149.8(6) 2_566 . . . ?
O1 Ni1 N6 C28 -30.2(6) . . . . ?
O1 Ni1 O1 C1 167(100) 2_566 . . . ?
O1 C1 C3 C4 -178.8(7) . . . . ?
O1 C1 C3 C8 0.3(10) . . . . ?
O2 C1 C3 C4 0.3(10) . . . . ?
O2 C1 C3 C8 179.3(7) . . . . ?
O3 Ni2 O3 C2 -125(100) 2_585 . . . ?
O3 C2 C6 C5 11.0(10) . . . . ?
O3 C2 C6 C7 -171.6(6) . . . . ?
O4 C2 C6 C5 -169.2(7) . . . . ?
O4 C2 C6 C7 8.2(10) . . . . ?
O5 Ni2 O3 C2 -9.8(5) . . . . ?
O5 Ni2 O3 C2 170.2(5) 2_585 . . . ?
C1 C3 C4 C5 177.6(7) . . . . ?
C1 C3 C8 C7 -179.5(6) . . . . ?
C2 C6 C7 C8 179.4(6) . . . . ?
C3 C4 C5 C6 1.1(14) . . . . ?
C4 C3 C8 C7 -0.4(11) . . . . ?
C4 C5 C6 C2 178.7(7) . . . . ?
C4 C5 C6 C7 1.2(12) . . . . ?
C5 C6 C7 C8 -3.1(11) . . . . ?
C6 C7 C8 C3 2.8(11) . . . . ?
C8 C3 C4 C5 -1.5(12) . . . . ?
C9 N1 C11 C10 -1.2(7) . . . . ?
C9 N1 C12 C13 -160.2(6) . . . . ?
C9 N1 C12 C17 19.0(10) . . . . ?
C9 N2 C10 C11 0.2(7) . . . . ?
C10 N2 C9 N1 -1.0(7) . . . . ?
C11 N1 C9 N2 1.4(7) . . . . ?
C11 N1 C12 C13 21.1(10) . . . . ?
C11 N1 C12 C17 -159.7(7) . . . . ?
C12 N1 C9 N2 -177.6(5) . . . . ?
C12 N1 C11 C10 177.8(6) . . . . ?
C12 C13 C14 C15 -2.8(11) . . . . ?
C13 C12 C17 C16 0.1(11) . . . . ?
C13 C14 C15 C16 3.2(11) . . . . ?
C13 C14 C15 C24 -177.5(6) . . . . ?
C14 C15 C16 C17 -2.0(12) . . . . ?
C14 C15 C24 C23 18.9(12) . . . . ?
C14 C15 C24 C25 -163.1(8) . . . . ?
C15 C16 C17 C12 0.4(13) . . . . ?
C15 C24 C25 C26 -178.7(9) . . . . ?
C16 C15 C24 C23 -161.8(9) . . . . ?
C16 C15 C24 C25 16.2(12) . . . . ?
C17 C12 C13 C14 1.1(10) . . . . ?
C18 N3 C20 C19 0.5(8) . . . . ?
C18 N3 C21 C22 4.4(12) . . . . ?
C18 N3 C21 C26 -174.3(8) . . . . ?
C18 N4 C19 C20 -0.9(8) . . . . ?
C19 N4 C18 N3 1.3(8) . . . . ?
C20 N3 C18 N4 -1.2(8) . . . . ?
C20 N3 C21 C22 -172.7(9) . . . . ?
C20 N3 C21 C26 8.7(12) . . . . ?
C21 N3 C18 N4 -178.7(6) . . . . ?
C21 N3 C20 C19 178.0(7) . . . . ?
C21 C22 C23 C24 1.8(19) . . . . ?
C22 C21 C26 C25 3.4(15) . . . . ?
C22 C23 C24 C15 178.4(10) . . . . ?
C22 C23 C24 C25 0.3(17) . . . . ?
C23 C24 C25 C26 -0.7(15) . . . . ?
C24 C15 C16 C17 178.7(7) . . . . ?
C24 C25 C26 C21 -1.2(17) . . . . ?
C26 C21 C22 C23 -3.6(16) . . . . ?
C27 N5 C29 C28 0.9(8) . . . . ?
C27 N5 C30 C31 -42.0(10) . . . . ?
C27 N5 C30 C35 135.8(7) . . . . ?
C27 N6 C28 C29 0.5(8) . . . . ?
C28 N6 C27 N5 0.0(8) . . . . ?
C29 N5 C27 N6 -0.6(8) . . . . ?
C29 N5 C30 C31 135.7(8) . . . . ?
C29 N5 C30 C35 -46.4(11) . . . . ?
C30 N5 C27 N6 177.6(6) . . . . ?
C30 N5 C29 C28 -177.1(7) . . . . ?
C30 C31 C32 C33 1.2(13) . . . . ?
C31 C30 C35 C34 -0.3(11) . . . . ?
C31 C32 C33 C33 178.8(8) . . . 2_456 ?
C31 C32 C33 C34 -1.3(11) . . . . ?
C32 C33 C34 C35 0.5(11) . . . . ?
C33 C33 C34 C35 -179.5(8) 2_456 . . . ?
C33 C34 C35 C30 0.3(11) . . . . ?
C35 C30 C31 C32 -0.4(12) . . . . ?

####################################################################### 
# 
# 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_18
_database_code_depnum_ccdc_archive 'CCDC 1834364'
loop_
_audit_author_name
_audit_author_address
'Liansheng Cui' 'Baise University'
_audit_update_record             
;
2018-04-03 deposited with the CCDC.	2019-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H22 N4 Ni O7'
_chemical_formula_weight         561.19

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   6.3774(4)
_cell_length_b                   17.5788(11)
_cell_length_c                   22.2159(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.830(7)
_cell_angle_gamma                90.00
_cell_volume                     2485.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    29088
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.565

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7153
_exptl_absorpt_correction_T_max  0.7311
_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  'multiwire proportional'
_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            31580
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4629
_reflns_number_gt                3633
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0381P)²+3.1208P] 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         4629
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1083
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -0.02374(6) 0.73682(2) 0.535488(15) 0.03372(13) Uani 1 1 d . . .
N1 N 0.2469(4) 0.92519(16) 0.45556(12) 0.0437(7) Uani 1 1 d . . .
N2 N 0.1102(4) 0.83766(17) 0.51192(11) 0.0430(7) Uani 1 1 d . . .
N3 N 1.1546(4) 0.94608(16) 0.10584(12) 0.0429(7) Uani 1 1 d . . .
N4 N 1.3493(4) 0.86382(16) 0.06031(11) 0.0396(6) Uani 1 1 d . . .
O1 O 0.0501(3) 0.75743(14) 0.62508(8) 0.0434(6) Uani 1 1 d . . .
O2 O 0.3964(3) 0.73637(15) 0.63187(9) 0.0492(6) Uani 1 1 d . . .
O3 O 0.0444(4) 0.76558(16) 0.93780(9) 0.0521(6) Uani 1 1 d . . .
O4 O 0.3936(3) 0.78131(13) 0.94467(8) 0.0402(5) Uani 1 1 d . . .
O5 O 0.5801(5) 1.06310(15) 0.25822(12) 0.0696(9) Uani 1 1 d . . .
O6 O -0.3128(3) 0.79423(13) 0.54517(9) 0.0427(5) Uani 1 1 d . . .
H6B H -0.3614 0.7805 0.5782 0.051 Uiso 1 1 d R . .
H6C H -0.4003 0.7806 0.5167 0.051 Uiso 1 1 d R . .
O7 O 0.2590(3) 0.67548(14) 0.52255(9) 0.0451(6) Uani 1 1 d . . .
H7B H 0.3504 0.6878 0.5504 0.054 Uiso 1 1 d R . .
H7C H 0.3049 0.6893 0.4892 0.054 Uiso 1 1 d R . .
C1 C 0.2249(5) 0.75021(18) 0.65415(12) 0.0357(7) Uani 1 1 d . . .
C2 C 0.2176(5) 0.77422(19) 0.91539(12) 0.0359(7) Uani 1 1 d . . .
C3 C 0.2239(5) 0.75826(18) 0.72196(12) 0.0333(7) Uani 1 1 d . . .
C4 C 0.0405(5) 0.7748(2) 0.74907(13) 0.0416(8) Uani 1 1 d . . .
H4 H -0.0833 0.7822 0.7252 0.050 Uiso 1 1 calc R . .
C5 C 0.0381(5) 0.7806(2) 0.81110(13) 0.0402(8) Uani 1 1 d . . .
H5 H -0.0876 0.7906 0.8285 0.048 Uiso 1 1 calc R . .
C6 C 0.2214(5) 0.77175(18) 0.84753(12) 0.0335(7) Uani 1 1 d . . .
C7 C 0.4061(5) 0.7575(2) 0.82013(13) 0.0431(8) Uani 1 1 d . . .
H7 H 0.5314 0.7529 0.8438 0.052 Uiso 1 1 calc R . .
C8 C 0.4075(5) 0.7498(2) 0.75816(13) 0.0429(8) Uani 1 1 d . . .
H8 H 0.5327 0.7390 0.7407 0.051 Uiso 1 1 calc R . .
C9 C 0.1671(6) 0.8551(2) 0.45814(14) 0.0472(9) Uani 1 1 d . . .
H9 H 0.1535 0.8223 0.4253 0.057 Uiso 1 1 calc R . .
C10 C 0.1595(6) 0.9008(2) 0.54652(15) 0.0488(9) Uani 1 1 d . . .
H10 H 0.1393 0.9052 0.5874 0.059 Uiso 1 1 calc R . .
C11 C 0.2407(6) 0.9552(2) 0.51275(15) 0.0510(9) Uani 1 1 d . . .
H11 H 0.2842 1.0035 0.5254 0.061 Uiso 1 1 calc R . .
C12 C 0.3326(5) 0.95972(19) 0.40374(14) 0.0420(8) Uani 1 1 d . . .
C13 C 0.3139(6) 1.0367(2) 0.39412(15) 0.0472(9) Uani 1 1 d . . .
H13 H 0.2417 1.0667 0.4204 0.057 Uiso 1 1 calc R . .
C14 C 0.4025(6) 1.0695(2) 0.34543(15) 0.0467(8) Uani 1 1 d . . .
H14 H 0.3903 1.1216 0.3387 0.056 Uiso 1 1 calc R . .
C15 C 0.5083(5) 1.0250(2) 0.30701(15) 0.0442(8) Uani 1 1 d . . .
C16 C 0.5270(6) 0.9475(2) 0.31628(16) 0.0522(9) Uani 1 1 d . . .
H16 H 0.5975 0.9174 0.2897 0.063 Uiso 1 1 calc R . .
C17 C 0.4395(6) 0.9153(2) 0.36555(16) 0.0494(9) Uani 1 1 d . . .
H17 H 0.4533 0.8634 0.3728 0.059 Uiso 1 1 calc R . .
C18 C 1.2413(5) 0.8767(2) 0.10782(14) 0.0407(8) Uani 1 1 d . . .
H18 H 1.2271 0.8419 0.1388 0.049 Uiso 1 1 calc R . .
C19 C 1.3320(6) 0.9290(2) 0.02682(15) 0.0510(9) Uani 1 1 d . . .
H19 H 1.3946 0.9369 -0.0093 0.061 Uiso 1 1 calc R . .
C20 C 1.2114(6) 0.9802(2) 0.05361(16) 0.0565(10) Uani 1 1 d . . .
H20 H 1.1743 1.0286 0.0397 0.068 Uiso 1 1 calc R . .
C21 C 1.0081(5) 0.97520(19) 0.14663(14) 0.0423(8) Uani 1 1 d . . .
C22 C 0.8129(7) 0.9958(3) 0.12465(17) 0.0694(13) Uani 1 1 d . . .
H22 H 0.7753 0.9908 0.0837 0.083 Uiso 1 1 calc R . .
C23 C 0.6693(7) 1.0242(3) 0.16283(18) 0.0699(12) Uani 1 1 d . . .
H23 H 0.5365 1.0395 0.1477 0.084 Uiso 1 1 calc R . .
C24 C 0.7248(6) 1.0293(2) 0.22242(16) 0.0511(9) Uani 1 1 d . . .
C25 C 0.9171(7) 1.0072(3) 0.24528(17) 0.0758(14) Uani 1 1 d . . .
H25 H 0.9524 1.0105 0.2865 0.091 Uiso 1 1 calc R . .
C26 C 1.0611(6) 0.9795(3) 0.20660(17) 0.0691(13) Uani 1 1 d . . .
H26 H 1.1937 0.9640 0.2218 0.083 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N4 2.037(3) 4_476 ?
Ni1 O1 2.0469(19) . ?
Ni1 N2 2.051(3) . ?
Ni1 O4 2.0756(19) 4_575 ?
Ni1 O6 2.125(2) . ?
Ni1 O7 2.137(2) . ?
N1 C9 1.335(4) . ?
N1 C11 1.379(4) . ?
N1 C12 1.441(4) . ?
N2 C9 1.308(4) . ?
N2 C10 1.375(4) . ?
N3 C18 1.339(4) . ?
N3 C20 1.376(4) . ?
N3 C21 1.438(4) . ?
N4 C18 1.318(4) . ?
N4 C19 1.366(4) . ?
N4 Ni1 2.037(3) 4_775 ?
O1 C1 1.257(4) . ?
O2 C1 1.254(4) . ?
O3 C2 1.250(4) . ?
O4 C2 1.265(4) . ?
O4 Ni1 2.0756(19) 4_676 ?
O5 C15 1.378(4) . ?
O5 C24 1.391(4) . ?
O6 H6B 0.8501 . ?
O6 H6C 0.8500 . ?
O7 H7B 0.8501 . ?
O7 H7C 0.8500 . ?
C1 C3 1.513(4) . ?
C2 C6 1.510(4) . ?
C3 C4 1.382(4) . ?
C3 C8 1.384(4) . ?
C4 C5 1.383(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(4) . ?
C7 C8 1.384(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.341(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C17 1.368(5) . ?
C12 C13 1.375(5) . ?
C13 C14 1.379(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(5) . ?
C16 C17 1.382(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.349(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.355(5) . ?
C21 C22 1.356(5) . ?
C22 C23 1.382(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.350(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.353(6) . ?
C25 C26 1.387(5) . ?
C25 H25 0.9300 . ?
C26 H26 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
N4 Ni1 O1 87.72(10) 4_476 . ?
N4 Ni1 N2 178.63(11) 4_476 . ?
O1 Ni1 N2 91.30(10) . . ?
N4 Ni1 O4 92.86(9) 4_476 4_575 ?
O1 Ni1 O4 178.07(9) . 4_575 ?
N2 Ni1 O4 88.15(9) . 4_575 ?
N4 Ni1 O6 91.24(10) 4_476 . ?
O1 Ni1 O6 87.83(8) . . ?
N2 Ni1 O6 89.68(10) . . ?
O4 Ni1 O6 90.32(8) 4_575 . ?
N4 Ni1 O7 87.27(10) 4_476 . ?
O1 Ni1 O7 94.53(9) . . ?
N2 Ni1 O7 91.85(10) . . ?
O4 Ni1 O7 87.34(8) 4_575 . ?
O6 Ni1 O7 177.16(9) . . ?
C9 N1 C11 106.2(3) . . ?
C9 N1 C12 126.1(3) . . ?
C11 N1 C12 127.6(3) . . ?
C9 N2 C10 104.7(3) . . ?
C9 N2 Ni1 125.6(2) . . ?
C10 N2 Ni1 129.7(2) . . ?
C18 N3 C20 107.1(3) . . ?
C18 N3 C21 126.0(3) . . ?
C20 N3 C21 126.5(3) . . ?
C18 N4 C19 105.4(3) . . ?
C18 N4 Ni1 127.2(2) . 4_775 ?
C19 N4 Ni1 126.9(2) . 4_775 ?
C1 O1 Ni1 128.32(19) . . ?
C2 O4 Ni1 130.07(19) . 4_676 ?
C15 O5 C24 120.7(3) . . ?
Ni1 O6 H6B 108.7 . . ?
Ni1 O6 H6C 108.7 . . ?
H6B O6 H6C 107.7 . . ?
Ni1 O7 H7B 108.5 . . ?
Ni1 O7 H7C 108.4 . . ?
H7B O7 H7C 107.6 . . ?
O2 C1 O1 125.7(3) . . ?
O2 C1 C3 118.2(3) . . ?
O1 C1 C3 116.0(3) . . ?
O3 C2 O4 125.7(3) . . ?
O3 C2 C6 117.9(3) . . ?
O4 C2 C6 116.3(3) . . ?
C4 C3 C8 118.5(3) . . ?
C4 C3 C1 120.9(3) . . ?
C8 C3 C1 120.6(3) . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 118.2(3) . . ?
C7 C6 C2 121.0(3) . . ?
C5 C6 C2 120.7(3) . . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C3 C8 C7 120.4(3) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
N2 C9 N1 112.7(3) . . ?
N2 C9 H9 123.7 . . ?
N1 C9 H9 123.7 . . ?
C11 C10 N2 110.2(3) . . ?
C11 C10 H10 124.9 . . ?
N2 C10 H10 124.9 . . ?
C10 C11 N1 106.2(3) . . ?
C10 C11 H11 126.9 . . ?
N1 C11 H11 126.9 . . ?
C17 C12 C13 120.5(3) . . ?
C17 C12 N1 119.1(3) . . ?
C13 C12 N1 120.4(3) . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 O5 114.6(3) . . ?
C14 C15 C16 120.8(3) . . ?
O5 C15 C16 124.5(3) . . ?
C15 C16 C17 119.0(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C12 C17 C16 120.2(3) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
N4 C18 N3 111.5(3) . . ?
N4 C18 H18 124.2 . . ?
N3 C18 H18 124.2 . . ?
C20 C19 N4 110.3(3) . . ?
C20 C19 H19 124.8 . . ?
N4 C19 H19 124.8 . . ?
C19 C20 N3 105.7(3) . . ?
C19 C20 H20 127.1 . . ?
N3 C20 H20 127.1 . . ?
C26 C21 C22 120.1(3) . . ?
C26 C21 N3 120.6(3) . . ?
C22 C21 N3 119.2(3) . . ?
C21 C22 C23 120.3(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.0(4) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 O5 116.7(4) . . ?
C25 C24 O5 121.8(4) . . ?
C24 C25 C26 119.3(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 119.8(4) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?

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
N4 Ni1 N2 C9 118(4) 4_476 . . . ?
O1 Ni1 N2 C9 162.1(3) . . . . ?
O4 Ni1 N2 C9 -19.8(3) 4_575 . . . ?
O6 Ni1 N2 C9 -110.1(3) . . . . ?
O7 Ni1 N2 C9 67.5(3) . . . . ?
N4 Ni1 N2 C10 -63(5) 4_476 . . . ?
O1 Ni1 N2 C10 -18.3(3) . . . . ?
O4 Ni1 N2 C10 159.9(3) 4_575 . . . ?
O6 Ni1 N2 C10 69.5(3) . . . . ?
O7 Ni1 N2 C10 -112.9(3) . . . . ?
N4 Ni1 O1 C1 101.3(3) 4_476 . . . ?
N2 Ni1 O1 C1 -77.8(3) . . . . ?
O4 Ni1 O1 C1 -151(3) 4_575 . . . ?
O6 Ni1 O1 C1 -167.4(3) . . . . ?
O7 Ni1 O1 C1 14.2(3) . . . . ?
Ni1 O1 C1 O2 8.2(5) . . . . ?
Ni1 O1 C1 C3 -171.0(2) . . . . ?
Ni1 O4 C2 O3 12.0(5) 4_676 . . . ?
Ni1 O4 C2 C6 -164.4(2) 4_676 . . . ?
O2 C1 C3 C4 178.8(3) . . . . ?
O1 C1 C3 C4 -1.9(5) . . . . ?
O2 C1 C3 C8 -0.5(5) . . . . ?
O1 C1 C3 C8 178.8(3) . . . . ?
C8 C3 C4 C5 -2.0(5) . . . . ?
C1 C3 C4 C5 178.6(3) . . . . ?
C3 C4 C5 C6 1.6(5) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C4 C5 C6 C2 -177.0(3) . . . . ?
O3 C2 C6 C7 -160.0(3) . . . . ?
O4 C2 C6 C7 16.7(5) . . . . ?
O3 C2 C6 C5 17.3(5) . . . . ?
O4 C2 C6 C5 -166.0(3) . . . . ?
C5 C6 C7 C8 -2.0(5) . . . . ?
C2 C6 C7 C8 175.4(3) . . . . ?
C4 C3 C8 C7 0.4(5) . . . . ?
C1 C3 C8 C7 179.8(3) . . . . ?
C6 C7 C8 C3 1.6(6) . . . . ?
C10 N2 C9 N1 -0.8(4) . . . . ?
Ni1 N2 C9 N1 179.0(2) . . . . ?
C11 N1 C9 N2 0.1(4) . . . . ?
C12 N1 C9 N2 176.8(3) . . . . ?
C9 N2 C10 C11 1.2(4) . . . . ?
Ni1 N2 C10 C11 -178.5(3) . . . . ?
N2 C10 C11 N1 -1.2(4) . . . . ?
C9 N1 C11 C10 0.7(4) . . . . ?
C12 N1 C11 C10 -176.0(3) . . . . ?
C9 N1 C12 C17 -34.9(5) . . . . ?
C11 N1 C12 C17 141.2(4) . . . . ?
C9 N1 C12 C13 147.5(4) . . . . ?
C11 N1 C12 C13 -36.4(5) . . . . ?
C17 C12 C13 C14 0.4(6) . . . . ?
N1 C12 C13 C14 177.9(3) . . . . ?
C12 C13 C14 C15 0.0(6) . . . . ?
C13 C14 C15 O5 176.6(3) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C24 O5 C15 C14 167.0(4) . . . . ?
C24 O5 C15 C16 -16.8(6) . . . . ?
C14 C15 C16 C17 -0.8(6) . . . . ?
O5 C15 C16 C17 -176.9(4) . . . . ?
C13 C12 C17 C16 -1.0(6) . . . . ?
N1 C12 C17 C16 -178.6(3) . . . . ?
C15 C16 C17 C12 1.2(6) . . . . ?
C19 N4 C18 N3 0.7(4) . . . . ?
Ni1 N4 C18 N3 -170.7(2) 4_775 . . . ?
C20 N3 C18 N4 -0.2(4) . . . . ?
C21 N3 C18 N4 172.5(3) . . . . ?
C18 N4 C19 C20 -1.0(4) . . . . ?
Ni1 N4 C19 C20 170.5(3) 4_775 . . . ?
N4 C19 C20 N3 0.9(5) . . . . ?
C18 N3 C20 C19 -0.4(4) . . . . ?
C21 N3 C20 C19 -173.1(3) . . . . ?
C18 N3 C21 C26 59.2(5) . . . . ?
C20 N3 C21 C26 -129.4(4) . . . . ?
C18 N3 C21 C22 -118.4(4) . . . . ?
C20 N3 C21 C22 53.0(5) . . . . ?
C26 C21 C22 C23 2.6(7) . . . . ?
N3 C21 C22 C23 -179.8(4) . . . . ?
C21 C22 C23 C24 -1.6(7) . . . . ?
C22 C23 C24 C25 -0.2(7) . . . . ?
C22 C23 C24 O5 175.7(4) . . . . ?
C15 O5 C24 C23 124.0(4) . . . . ?
C15 O5 C24 C25 -60.1(6) . . . . ?
C23 C24 C25 C26 0.9(7) . . . . ?
O5 C24 C25 C26 -174.8(4) . . . . ?
C22 C21 C26 C25 -1.9(7) . . . . ?
N3 C21 C26 C25 -179.5(4) . . . . ?
C24 C25 C26 C21 0.2(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.063
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1831050'
loop_
_audit_author_name
_audit_author_address
'Liansheng Cui' 'Baise University'
_audit_update_record             
;
2018-05-09 deposited with the CCDC.	2019-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H18 Co N4 O4'
_chemical_formula_weight         509.37

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnna

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

_cell_length_a                   13.1863(5)
_cell_length_b                   17.4063(7)
_cell_length_c                   9.3405(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2143.88(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    27550
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.505

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1044
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7023
_exptl_absorpt_correction_T_max  0.7286
_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  'multiwire proportional'
_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            26746
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0086
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.50
_reflns_number_total             1994
_reflns_number_gt                1829
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0377P)²+1.0962P] 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         1994
_refine_ls_number_parameters     159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0708
_refine_ls_wR_factor_gt          0.0687
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.81603(2) 0.7500 0.7500 0.02458(12) Uani 1 2 d S . .
N1 N 0.56574(11) 0.84403(8) 0.54597(16) 0.0309(3) Uani 1 1 d . . .
N2 N 0.71235(10) 0.79475(8) 0.61082(16) 0.0299(3) Uani 1 1 d . . .
O1 O 0.91873(9) 0.68459(6) 0.65416(14) 0.0337(3) Uani 1 1 d . . .
O2 O 0.78177(10) 0.61844(8) 0.60331(19) 0.0491(4) Uani 1 1 d . . .
C1 C 0.63386(13) 0.83590(10) 0.65232(19) 0.0322(4) Uani 1 1 d . . .
H1 H 0.6264 0.8567 0.7434 0.039 Uiso 1 1 calc R . .
C2 C 0.69290(13) 0.77555(11) 0.4701(2) 0.0362(4) Uani 1 1 d . . .
H2 H 0.7352 0.7460 0.4125 0.043 Uiso 1 1 calc R . .
C3 C 0.60359(14) 0.80599(11) 0.4282(2) 0.0379(4) Uani 1 1 d . . .
H3 H 0.5737 0.8021 0.3383 0.045 Uiso 1 1 calc R . .
C4 C 0.47309(13) 0.88746(10) 0.55058(19) 0.0309(4) Uani 1 1 d . . .
C5 C 0.41681(14) 0.89201(11) 0.6749(2) 0.0388(4) Uani 1 1 d . . .
H5 H 0.4371 0.8652 0.7561 0.047 Uiso 1 1 calc R . .
C6 C 0.32966(14) 0.93677(11) 0.6780(2) 0.0382(4) Uani 1 1 d . . .
H6 H 0.2926 0.9406 0.7624 0.046 Uiso 1 1 calc R . .
C7 C 0.29681(13) 0.97610(10) 0.55646(19) 0.0302(4) Uani 1 1 d . . .
C8 C 0.35443(13) 0.96935(10) 0.43208(18) 0.0308(4) Uani 1 1 d . . .
H8 H 0.3332 0.9942 0.3492 0.037 Uiso 1 1 calc R . .
C9 C 0.44269(13) 0.92637(10) 0.42940(19) 0.0314(4) Uani 1 1 d . . .
H9 H 0.4813 0.9238 0.3462 0.038 Uiso 1 1 calc R . .
C10 C 0.87452(13) 0.62504(9) 0.60441(18) 0.0285(4) Uani 1 1 d . . .
C11 C 0.94050(12) 0.56068(9) 0.54996(17) 0.0252(3) Uani 1 1 d . . .
C12 C 0.89812(13) 0.48879(9) 0.52484(18) 0.0293(4) Uani 1 1 d . . .
H12 H 0.8294 0.4810 0.5418 0.035 Uiso 1 1 calc R . .
C13 C 1.04325(13) 0.57127(9) 0.52503(19) 0.0289(4) Uani 1 1 d . . .
H13 H 1.0727 0.6190 0.5419 0.035 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9828(11) 4_566 ?
Co1 O1 1.9828(11) . ?
Co1 N2 2.0411(14) . ?
Co1 N2 2.0411(14) 4_566 ?
N1 C1 1.347(2) . ?
N1 C3 1.377(2) . ?
N1 C4 1.437(2) . ?
N2 C1 1.317(2) . ?
N2 C2 1.380(2) . ?
O1 C10 1.277(2) . ?
O2 C10 1.228(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.349(3) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C9 1.379(2) . ?
C4 C5 1.380(3) . ?
C5 C6 1.389(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.393(2) . ?
C7 C7 1.489(3) 2_575 ?
C8 C9 1.384(2) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.507(2) . ?
C11 C13 1.387(2) . ?
C11 C12 1.390(2) . ?
C12 C13 1.381(2) 5_766 ?
C12 H12 0.9300 . ?
C13 C12 1.381(2) 5_766 ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 93.84(7) 4_566 . ?
O1 Co1 N2 121.73(5) 4_566 . ?
O1 Co1 N2 112.89(6) . . ?
O1 Co1 N2 112.89(6) 4_566 4_566 ?
O1 Co1 N2 121.73(5) . 4_566 ?
N2 Co1 N2 95.89(8) . 4_566 ?
C1 N1 C3 107.26(14) . . ?
C1 N1 C4 126.88(15) . . ?
C3 N1 C4 125.79(15) . . ?
C1 N2 C2 105.42(14) . . ?
C1 N2 Co1 123.12(12) . . ?
C2 N2 Co1 129.69(12) . . ?
C10 O1 Co1 108.58(10) . . ?
N2 C1 N1 111.36(15) . . ?
N2 C1 H1 124.3 . . ?
N1 C1 H1 124.3 . . ?
C3 C2 N2 110.06(16) . . ?
C3 C2 H2 125.0 . . ?
N2 C2 H2 125.0 . . ?
C2 C3 N1 105.89(16) . . ?
C2 C3 H3 127.1 . . ?
N1 C3 H3 127.1 . . ?
C9 C4 C5 120.41(16) . . ?
C9 C4 N1 118.75(16) . . ?
C5 C4 N1 120.82(16) . . ?
C4 C5 C6 119.64(17) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 121.04(17) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 117.90(16) . . ?
C8 C7 C7 119.96(11) . 2_575 ?
C6 C7 C7 122.14(11) . 2_575 ?
C9 C8 C7 121.29(16) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C4 C9 C8 119.69(16) . . ?
C4 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
O2 C10 O1 122.24(15) . . ?
O2 C10 C11 120.16(15) . . ?
O1 C10 C11 117.57(14) . . ?
C13 C11 C12 118.94(15) . . ?
C13 C11 C10 121.45(15) . . ?
C12 C11 C10 119.61(14) . . ?
C13 C12 C11 120.88(15) 5_766 . ?
C13 C12 H12 119.6 5_766 . ?
C11 C12 H12 119.6 . . ?
C12 C13 C11 120.18(15) 5_766 . ?
C12 C13 H13 119.9 5_766 . ?
C11 C13 H13 119.9 . . ?

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 Co1 N2 C1 -74.04(15) 4_566 . . . ?
O1 Co1 N2 C1 175.67(13) . . . . ?
N2 Co1 N2 C1 47.54(12) 4_566 . . . ?
O1 Co1 N2 C2 123.36(15) 4_566 . . . ?
O1 Co1 N2 C2 13.08(17) . . . . ?
N2 Co1 N2 C2 -115.06(17) 4_566 . . . ?
O1 Co1 O1 C10 166.85(13) 4_566 . . . ?
N2 Co1 O1 C10 -66.24(12) . . . . ?
N2 Co1 O1 C10 46.85(13) 4_566 . . . ?
C2 N2 C1 N1 -0.1(2) . . . . ?
Co1 N2 C1 N1 -166.27(11) . . . . ?
C3 N1 C1 N2 -0.5(2) . . . . ?
C4 N1 C1 N2 -177.50(16) . . . . ?
C1 N2 C2 C3 0.6(2) . . . . ?
Co1 N2 C2 C3 165.56(13) . . . . ?
N2 C2 C3 N1 -0.9(2) . . . . ?
C1 N1 C3 C2 0.8(2) . . . . ?
C4 N1 C3 C2 177.90(16) . . . . ?
C1 N1 C4 C9 143.33(18) . . . . ?
C3 N1 C4 C9 -33.2(3) . . . . ?
C1 N1 C4 C5 -34.9(3) . . . . ?
C3 N1 C4 C5 148.59(19) . . . . ?
C9 C4 C5 C6 -0.7(3) . . . . ?
N1 C4 C5 C6 177.52(17) . . . . ?
C4 C5 C6 C7 1.3(3) . . . . ?
C5 C6 C7 C8 -0.3(3) . . . . ?
C5 C6 C7 C7 179.4(2) . . . 2_575 ?
C6 C7 C8 C9 -1.3(3) . . . . ?
C7 C7 C8 C9 178.93(18) 2_575 . . . ?
C5 C4 C9 C8 -0.9(3) . . . . ?
N1 C4 C9 C8 -179.16(15) . . . . ?
C7 C8 C9 C4 2.0(3) . . . . ?
Co1 O1 C10 O2 8.7(2) . . . . ?
Co1 O1 C10 C11 -169.48(12) . . . . ?
O2 C10 C11 C13 167.96(18) . . . . ?
O1 C10 C11 C13 -13.8(2) . . . . ?
O2 C10 C11 C12 -12.5(3) . . . . ?
O1 C10 C11 C12 165.73(16) . . . . ?
C13 C11 C12 C13 -0.4(3) . . . 5_766 ?
C10 C11 C12 C13 -179.98(15) . . . 5_766 ?
C12 C11 C13 C12 0.4(3) . . . 5_766 ?
C10 C11 C13 C12 179.97(15) . . . 5_766 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.042
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1831049'
loop_
_audit_author_name
_audit_author_address
'Liansheng Cui' 'Baise University'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.	2019-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H38 Co4 N12 O14'
_chemical_formula_weight         1314.68

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   21.3071(14)
_cell_length_b                   17.9878(10)
_cell_length_c                   19.0880(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.875(7)
_cell_angle_gamma                90.00
_cell_volume                     7263.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    39529
_cell_measurement_theta_min      3.055
_cell_measurement_theta_max      27.525

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2664
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7623
_exptl_absorpt_correction_T_max  0.7959
_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  'multiwire proportional'
_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            47923
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6751
_reflns_number_gt                5051
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0860P)²+7.1091P] 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         6751
_refine_ls_number_parameters     420
_refine_ls_number_restraints     263
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1487
_refine_ls_wR_factor_gt          0.1386
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.60394(2) 0.40048(3) 0.27249(3) 0.01916(16) Uani 1 1 d . . .
Co2 Co 0.51435(3) 0.28061(3) 0.32868(3) 0.02191(16) Uani 1 1 d . . .
N1 N 0.38105(18) 0.2247(2) 0.46748(18) 0.0336(9) Uani 1 1 d . . .
N2 N 0.45893(18) 0.2663(2) 0.41272(19) 0.0324(9) Uani 1 1 d . . .
N3 N 0.19184(18) 0.0888(2) 0.37705(19) 0.0317(9) Uani 1 1 d . . .
N4 N 0.13785(17) 0.0044(2) 0.31189(18) 0.0285(8) Uani 1 1 d . . .
N5 N 0.68279(18) 0.3837(2) 0.21521(19) 0.0330(9) Uani 1 1 d . . .
N6 N 0.73917(18) 0.3654(2) 0.12753(18) 0.0335(9) Uani 1 1 d . . .
O1 O 0.59515(14) 0.26510(18) 0.39702(16) 0.0351(8) Uani 1 1 d . . .
O2 O 0.65840(14) 0.35194(17) 0.35846(15) 0.0295(7) Uani 1 1 d . . .
O3 O 0.52919(13) 0.40000(15) 0.34141(14) 0.0231(6) Uani 1 1 d . . .
O4 O 0.43764(14) 0.45970(17) 0.31723(14) 0.0299(7) Uani 1 1 d . . .
O5 O 0.50745(19) 0.16517(18) 0.30946(19) 0.0490(9) Uani 1 1 d DU A .
O6 O 0.4554(8) -0.2189(7) 0.2917(7) 0.130(4) Uani 0.50 1 d PDU . .
O7 O 0.4210(4) -0.2150(4) 0.1825(4) 0.0543(19) Uani 0.50 1 d PDU . .
O9 O 0.56415(13) 0.30075(16) 0.24303(14) 0.0230(6) Uani 1 1 d . . .
H9A H 0.5923 0.2678 0.2402 0.028 Uiso 1 1 d R . .
C1 C 0.3246(2) 0.1870(3) 0.4784(2) 0.0291(10) Uani 1 1 d . . .
C2 C 0.2850(2) 0.1585(3) 0.4218(2) 0.0325(11) Uani 1 1 d . . .
H2 H 0.2945 0.1650 0.3758 0.039 Uiso 1 1 calc R . .
C3 C 0.2319(2) 0.1207(2) 0.4347(2) 0.0310(10) Uani 1 1 d . . .
C4 C 0.2158(2) 0.1110(3) 0.5020(2) 0.0343(11) Uani 1 1 d . . .
H4 H 0.1797 0.0848 0.5099 0.041 Uiso 1 1 calc R . .
C5 C 0.2550(2) 0.1414(3) 0.5571(2) 0.0302(10) Uani 1 1 d . . .
C6 C 0.3098(2) 0.1786(3) 0.5463(2) 0.0306(10) Uani 1 1 d . . .
H6 H 0.3363 0.1978 0.5843 0.037 Uiso 1 1 calc R . .
C7 C 0.4070(2) 0.2283(3) 0.4061(2) 0.0343(11) Uani 1 1 d . . .
H7 H 0.3896 0.2061 0.3643 0.041 Uiso 1 1 calc R . .
C8 C 0.4689(3) 0.2869(3) 0.4820(3) 0.0548(16) Uani 1 1 d . . .
H8 H 0.5036 0.3137 0.5026 0.066 Uiso 1 1 calc R . .
C9 C 0.4218(3) 0.2629(4) 0.5154(3) 0.066(2) Uani 1 1 d . . .
H9 H 0.4173 0.2706 0.5627 0.079 Uiso 1 1 calc R . .
C10 C 0.1751(2) 0.0171(3) 0.3692(2) 0.0341(11) Uani 1 1 d . . .
H10 H 0.1890 -0.0197 0.4016 0.041 Uiso 1 1 calc R . .
C11 C 0.1299(4) 0.0720(4) 0.2805(4) 0.090(3) Uani 1 1 d U . .
H11 H 0.1043 0.0816 0.2386 0.108 Uiso 1 1 calc R . .
C12 C 0.1651(4) 0.1236(4) 0.3198(4) 0.090(3) Uani 1 1 d U . .
H12 H 0.1696 0.1735 0.3087 0.108 Uiso 1 1 calc R . .
C13 C 0.6825(2) 0.3807(3) 0.1470(2) 0.0300(10) Uani 1 1 d . . .
H13 H 0.6465 0.3884 0.1152 0.036 Uiso 1 1 calc R . .
C14 C 0.7431(3) 0.3687(4) 0.2411(3) 0.0647(18) Uani 1 1 d U . .
H14 H 0.7582 0.3664 0.2888 0.078 Uiso 1 1 calc R . .
C15 C 0.7782(3) 0.3574(4) 0.1883(3) 0.0678(19) Uani 1 1 d U . .
H15 H 0.8211 0.3463 0.1926 0.081 Uiso 1 1 calc R . .
C16 C 0.64664(19) 0.2994(2) 0.3983(2) 0.0251(9) Uani 1 1 d . . .
C17 C 0.7004(2) 0.2738(3) 0.4511(2) 0.0307(10) Uani 1 1 d . . .
C18 C 0.6923(2) 0.2165(3) 0.4962(3) 0.0528(16) Uani 1 1 d . . .
H18 H 0.6532 0.1932 0.4943 0.063 Uiso 1 1 calc R . .
C19 C 0.7581(2) 0.3075(3) 0.4553(3) 0.0516(15) Uani 1 1 d . . .
H19 H 0.7643 0.3468 0.4253 0.062 Uiso 1 1 calc R . .
C20 C 0.48641(19) 0.4434(2) 0.35696(19) 0.0213(9) Uani 1 1 d . . .
C21 C 0.49412(19) 0.4747(2) 0.4310(2) 0.0228(9) Uani 1 1 d . . .
C22 C 0.4459(2) 0.5150(3) 0.4548(2) 0.0296(10) Uani 1 1 d . . .
H22 H 0.4094 0.5254 0.4247 0.036 Uiso 1 1 calc R . .
C23 C 0.4522(2) 0.5400(3) 0.5239(2) 0.0304(10) Uani 1 1 d . . .
H23 H 0.4196 0.5671 0.5400 0.036 Uiso 1 1 calc R . .
C24 C 0.5000 0.1336(4) 0.2500 0.0638(19) Uani 1 2 d SDU . .
C25 C 0.4429(8) -0.1832(6) 0.2351(6) 0.090(3) Uani 0.50 1 d PDU . .
C26 C 0.4815(7) 0.0523(5) 0.2419(6) 0.075(2) Uani 0.50 1 d PDU A -1
C27 C 0.4569(8) 0.0176(6) 0.1797(6) 0.084(2) Uani 0.50 1 d PDU A -1
H27 H 0.4464 0.0460 0.1394 0.100 Uiso 0.50 1 calc PR A -1
C28 C 0.4478(8) -0.0585(6) 0.1767(6) 0.089(2) Uani 0.50 1 d PDU A -1
H28 H 0.4384 -0.0820 0.1333 0.107 Uiso 0.50 1 calc PR A -1
C29 C 0.4526(8) -0.0994(5) 0.2381(6) 0.088(2) Uani 0.50 1 d PDU A -1
C30 C 0.4817(8) -0.0671(6) 0.2992(6) 0.089(2) Uani 0.50 1 d PDU A -1
H30 H 0.4940 -0.0964 0.3387 0.107 Uiso 0.50 1 calc PR A -1
C31 C 0.4926(8) 0.0089(6) 0.3018(6) 0.085(2) Uani 0.50 1 d PDU A -1
H31 H 0.5077 0.0310 0.3445 0.102 Uiso 0.50 1 calc PR A -1


_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 O9 2.034(3) . ?
Co1 O2 2.085(3) . ?
Co1 N4 2.110(4) 3 ?
Co1 O4 2.119(3) 2_655 ?
Co1 N5 2.133(4) . ?
Co1 O3 2.184(3) . ?
Co2 O1 2.051(3) . ?
Co2 O9 2.063(3) 2_655 ?
Co2 O9 2.085(3) . ?
Co2 O5 2.111(3) . ?
Co2 N2 2.119(4) . ?
Co2 O3 2.180(3) . ?
Co2 Co2 2.9927(10) 2_655 ?
N1 C7 1.355(5) . ?
N1 C9 1.368(6) . ?
N1 C1 1.419(5) . ?
N2 C7 1.293(6) . ?
N2 C8 1.365(6) . ?
N3 C12 1.327(7) . ?
N3 C10 1.342(6) . ?
N3 C3 1.429(5) . ?
N4 C10 1.292(5) . ?
N4 C11 1.357(7) . ?
N4 Co1 2.110(4) 3_445 ?
N5 C13 1.302(5) . ?
N5 C14 1.347(7) . ?
N6 C13 1.333(5) . ?
N6 C15 1.351(6) . ?
N6 C5 1.429(5) 8 ?
O1 C16 1.256(5) . ?
O2 C16 1.257(5) . ?
O3 C20 1.262(5) . ?
O4 C20 1.246(5) . ?
O4 Co1 2.119(3) 2_655 ?
O5 C24 1.262(4) . ?
O6 C25 1.257(9) . ?
O7 C25 1.201(9) . ?
O9 Co2 2.063(3) 2_655 ?
O9 H9A 0.8500 . ?
C1 C6 1.377(6) . ?
C1 C2 1.387(6) . ?
C2 C3 1.369(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(6) . ?
C4 C5 1.376(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(6) . ?
C5 N6 1.429(5) 8_456 ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.324(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.361(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.341(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.504(6) . ?
C17 C19 1.365(7) . ?
C17 C18 1.368(7) . ?
C18 C19 1.387(7) 7_656 ?
C18 H18 0.9300 . ?
C19 C18 1.387(7) 7_656 ?
C19 H19 0.9300 . ?
C20 C21 1.512(5) . ?
C21 C23 1.373(6) 5_666 ?
C21 C22 1.379(6) . ?
C22 C23 1.384(6) . ?
C22 H22 0.9300 . ?
C23 C21 1.373(6) 5_666 ?
C23 H23 0.9300 . ?
C24 O5 1.262(4) 2_655 ?
C24 C26 1.517(8) . ?
C24 C26 1.517(8) 2_655 ?
C25 C29 1.521(9) . ?
C26 C31 1.382(9) . ?
C26 C27 1.386(9) . ?
C27 C28 1.383(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.378(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.381(9) . ?
C30 C31 1.388(9) . ?
C30 H30 0.9300 . ?
C31 H31 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
O9 Co1 O2 91.30(11) . . ?
O9 Co1 N4 173.38(12) . 3 ?
O2 Co1 N4 87.48(13) . 3 ?
O9 Co1 O4 95.73(11) . 2_655 ?
O2 Co1 O4 170.51(12) . 2_655 ?
N4 Co1 O4 86.26(12) 3 2_655 ?
O9 Co1 N5 93.52(13) . . ?
O2 Co1 N5 86.90(13) . . ?
N4 Co1 N5 92.91(15) 3 . ?
O4 Co1 N5 86.30(13) 2_655 . ?
O9 Co1 O3 81.56(10) . . ?
O2 Co1 O3 84.35(11) . . ?
N4 Co1 O3 91.84(12) 3 . ?
O4 Co1 O3 102.96(11) 2_655 . ?
N5 Co1 O3 169.85(13) . . ?
O1 Co2 O9 176.70(12) . 2_655 ?
O1 Co2 O9 93.16(11) . . ?
O9 Co2 O9 84.12(11) 2_655 . ?
O1 Co2 O5 90.71(14) . . ?
O9 Co2 O5 91.34(13) 2_655 . ?
O9 Co2 O5 93.79(13) . . ?
O1 Co2 N2 90.19(13) . . ?
O9 Co2 N2 92.44(13) 2_655 . ?
O9 Co2 N2 175.76(13) . . ?
O5 Co2 N2 88.76(15) . . ?
O1 Co2 O3 87.91(12) . . ?
O9 Co2 O3 89.78(11) 2_655 . ?
O9 Co2 O3 80.53(10) . . ?
O5 Co2 O3 174.07(13) . . ?
N2 Co2 O3 97.01(13) . . ?
O1 Co2 Co2 133.91(10) . 2_655 ?
O9 Co2 Co2 44.11(7) 2_655 2_655 ?
O9 Co2 Co2 43.52(7) . 2_655 ?
O5 Co2 Co2 79.86(10) . 2_655 ?
N2 Co2 Co2 133.99(10) . 2_655 ?
O3 Co2 Co2 96.97(7) . 2_655 ?
C7 N1 C9 105.2(4) . . ?
C7 N1 C1 126.3(4) . . ?
C9 N1 C1 128.6(4) . . ?
C7 N2 C8 105.6(4) . . ?
C7 N2 Co2 122.6(3) . . ?
C8 N2 Co2 131.6(3) . . ?
C12 N3 C10 106.2(4) . . ?
C12 N3 C3 127.0(4) . . ?
C10 N3 C3 126.7(4) . . ?
C10 N4 C11 104.3(4) . . ?
C10 N4 Co1 127.4(3) . 3_445 ?
C11 N4 Co1 128.1(3) . 3_445 ?
C13 N5 C14 104.4(4) . . ?
C13 N5 Co1 127.5(3) . . ?
C14 N5 Co1 128.0(3) . . ?
C13 N6 C15 105.5(4) . . ?
C13 N6 C5 127.1(4) . 8 ?
C15 N6 C5 127.4(4) . 8 ?
C16 O1 Co2 127.6(3) . . ?
C16 O2 Co1 131.2(3) . . ?
C20 O3 Co2 122.4(2) . . ?
C20 O3 Co1 137.6(3) . . ?
Co2 O3 Co1 92.48(10) . . ?
C20 O4 Co1 127.7(3) . 2_655 ?
C24 O5 Co2 126.7(4) . . ?
Co1 O9 Co2 128.05(14) . 2_655 ?
Co1 O9 Co2 99.84(11) . . ?
Co2 O9 Co2 92.37(11) 2_655 . ?
Co1 O9 H9A 111.0 . . ?
Co2 O9 H9A 111.0 2_655 . ?
Co2 O9 H9A 111.0 . . ?
C6 C1 C2 120.5(4) . . ?
C6 C1 N1 118.9(4) . . ?
C2 C1 N1 120.6(4) . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 122.2(4) . . ?
C2 C3 N3 119.4(4) . . ?
C4 C3 N3 118.3(4) . . ?
C5 C4 C3 117.8(4) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 121.6(4) . . ?
C4 C5 N6 119.6(4) . 8_456 ?
C6 C5 N6 118.7(4) . 8_456 ?
C1 C6 C5 119.0(4) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
N2 C7 N1 112.0(4) . . ?
N2 C7 H7 124.0 . . ?
N1 C7 H7 124.0 . . ?
C9 C8 N2 109.8(5) . . ?
C9 C8 H8 125.1 . . ?
N2 C8 H8 125.1 . . ?
C8 C9 N1 107.3(4) . . ?
C8 C9 H9 126.3 . . ?
N1 C9 H9 126.3 . . ?
N4 C10 N3 113.1(4) . . ?
N4 C10 H10 123.4 . . ?
N3 C10 H10 123.4 . . ?
N4 C11 C12 109.7(5) . . ?
N4 C11 H11 125.2 . . ?
C12 C11 H11 125.2 . . ?
N3 C12 C11 106.6(5) . . ?
N3 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
N5 C13 N6 113.0(4) . . ?
N5 C13 H13 123.5 . . ?
N6 C13 H13 123.5 . . ?
C15 C14 N5 110.4(5) . . ?
C15 C14 H14 124.8 . . ?
N5 C14 H14 124.8 . . ?
C14 C15 N6 106.7(5) . . ?
C14 C15 H15 126.7 . . ?
N6 C15 H15 126.7 . . ?
O1 C16 O2 126.5(4) . . ?
O1 C16 C17 117.1(4) . . ?
O2 C16 C17 116.4(4) . . ?
C19 C17 C18 118.5(4) . . ?
C19 C17 C16 120.8(4) . . ?
C18 C17 C16 120.6(4) . . ?
C17 C18 C19 120.8(5) . 7_656 ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 7_656 . ?
C17 C19 C18 120.7(5) . 7_656 ?
C17 C19 H19 119.7 . . ?
C18 C19 H19 119.7 7_656 . ?
O4 C20 O3 125.2(4) . . ?
O4 C20 C21 118.1(4) . . ?
O3 C20 C21 116.7(3) . . ?
C23 C21 C22 119.5(4) 5_666 . ?
C23 C21 C20 120.2(4) 5_666 . ?
C22 C21 C20 120.2(4) . . ?
C21 C22 C23 119.6(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C21 C23 C22 120.9(4) 5_666 . ?
C21 C23 H23 119.5 5_666 . ?
C22 C23 H23 119.5 . . ?
O5 C24 O5 126.5(7) . 2_655 ?
O5 C24 C26 121.9(6) . . ?
O5 C24 C26 109.8(5) 2_655 . ?
O5 C24 C26 109.8(5) . 2_655 ?
O5 C24 C26 121.9(6) 2_655 2_655 ?
C26 C24 C26 31.1(11) . 2_655 ?
O7 C25 O6 119.7(11) . . ?
O7 C25 C29 122.8(10) . . ?
O6 C25 C29 117.4(10) . . ?
C31 C26 C27 117.6(8) . . ?
C31 C26 C24 116.3(8) . . ?
C27 C26 C24 126.1(9) . . ?
C28 C27 C26 121.3(9) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C27 119.8(10) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 118.3(9) . . ?
C28 C29 C25 120.0(10) . . ?
C30 C29 C25 119.6(9) . . ?
C29 C30 C31 120.0(10) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 121.1(9) . . ?
C26 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?

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 Co2 N2 C7 -138.5(4) . . . . ?
O9 Co2 N2 C7 43.5(4) 2_655 . . . ?
O9 Co2 N2 C7 79.2(18) . . . . ?
O5 Co2 N2 C7 -47.8(4) . . . . ?
O3 Co2 N2 C7 133.5(4) . . . . ?
Co2 Co2 N2 C7 26.8(5) 2_655 . . . ?
O1 Co2 N2 C8 36.2(5) . . . . ?
O9 Co2 N2 C8 -141.8(5) 2_655 . . . ?
O9 Co2 N2 C8 -106.1(17) . . . . ?
O5 Co2 N2 C8 126.9(5) . . . . ?
O3 Co2 N2 C8 -51.7(5) . . . . ?
Co2 Co2 N2 C8 -158.5(4) 2_655 . . . ?
O9 Co1 N5 C13 67.6(4) . . . . ?
O2 Co1 N5 C13 158.7(4) . . . . ?
N4 Co1 N5 C13 -114.0(4) 3 . . . ?
O4 Co1 N5 C13 -28.0(4) 2_655 . . . ?
O3 Co1 N5 C13 128.2(7) . . . . ?
O9 Co1 N5 C14 -107.3(5) . . . . ?
O2 Co1 N5 C14 -16.2(5) . . . . ?
N4 Co1 N5 C14 71.1(5) 3 . . . ?
O4 Co1 N5 C14 157.2(5) 2_655 . . . ?
O3 Co1 N5 C14 -46.7(10) . . . . ?
O9 Co2 O1 C16 3(2) 2_655 . . . ?
O9 Co2 O1 C16 37.3(4) . . . . ?
O5 Co2 O1 C16 131.1(4) . . . . ?
N2 Co2 O1 C16 -140.1(4) . . . . ?
O3 Co2 O1 C16 -43.1(4) . . . . ?
Co2 Co2 O1 C16 54.6(4) 2_655 . . . ?
O9 Co1 O2 C16 -34.8(4) . . . . ?
N4 Co1 O2 C16 138.7(4) 3 . . . ?
O4 Co1 O2 C16 -172.6(6) 2_655 . . . ?
N5 Co1 O2 C16 -128.3(4) . . . . ?
O3 Co1 O2 C16 46.6(4) . . . . ?
O1 Co2 O3 C20 -128.8(3) . . . . ?
O9 Co2 O3 C20 53.5(3) 2_655 . . . ?
O9 Co2 O3 C20 137.6(3) . . . . ?
O5 Co2 O3 C20 154.5(12) . . . . ?
N2 Co2 O3 C20 -38.9(3) . . . . ?
Co2 Co2 O3 C20 97.2(3) 2_655 . . . ?
O1 Co2 O3 Co1 76.57(12) . . . . ?
O9 Co2 O3 Co1 -101.06(11) 2_655 . . . ?
O9 Co2 O3 Co1 -16.99(10) . . . . ?
O5 Co2 O3 Co1 -0.1(13) . . . . ?
N2 Co2 O3 Co1 166.50(12) . . . . ?
Co2 Co2 O3 Co1 -57.44(9) 2_655 . . . ?
O9 Co1 O3 C20 -130.1(4) . . . . ?
O2 Co1 O3 C20 137.7(4) . . . . ?
N4 Co1 O3 C20 50.4(4) 3 . . . ?
O4 Co1 O3 C20 -36.2(4) 2_655 . . . ?
N5 Co1 O3 C20 168.3(7) . . . . ?
O9 Co1 O3 Co2 17.37(10) . . . . ?
O2 Co1 O3 Co2 -74.78(12) . . . . ?
N4 Co1 O3 Co2 -162.06(12) 3 . . . ?
O4 Co1 O3 Co2 111.35(11) 2_655 . . . ?
N5 Co1 O3 Co2 -44.2(8) . . . . ?
O1 Co2 O5 C24 -129.4(3) . . . . ?
O9 Co2 O5 C24 48.0(3) 2_655 . . . ?
O9 Co2 O5 C24 -36.2(3) . . . . ?
N2 Co2 O5 C24 140.4(3) . . . . ?
O3 Co2 O5 C24 -52.9(14) . . . . ?
Co2 Co2 O5 C24 5.2(3) 2_655 . . . ?
O2 Co1 O9 Co2 166.53(17) . . . 2_655 ?
N4 Co1 O9 Co2 87.3(11) 3 . . 2_655 ?
O4 Co1 O9 Co2 -19.86(18) 2_655 . . 2_655 ?
N5 Co1 O9 Co2 -106.49(18) . . . 2_655 ?
O3 Co1 O9 Co2 82.44(17) . . . 2_655 ?
O2 Co1 O9 Co2 65.63(12) . . . . ?
N4 Co1 O9 Co2 -13.6(12) 3 . . . ?
O4 Co1 O9 Co2 -120.76(12) 2_655 . . . ?
N5 Co1 O9 Co2 152.61(13) . . . . ?
O3 Co1 O9 Co2 -18.46(11) . . . . ?
O1 Co2 O9 Co1 -68.81(13) . . . . ?
O9 Co2 O9 Co1 109.31(7) 2_655 . . . ?
O5 Co2 O9 Co1 -159.73(14) . . . . ?
N2 Co2 O9 Co1 73.4(17) . . . . ?
O3 Co2 O9 Co1 18.55(11) . . . . ?
Co2 Co2 O9 Co1 129.29(16) 2_655 . . . ?
O1 Co2 O9 Co2 161.90(12) . . . 2_655 ?
O9 Co2 O9 Co2 -19.98(15) 2_655 . . 2_655 ?
O5 Co2 O9 Co2 70.98(14) . . . 2_655 ?
N2 Co2 O9 Co2 -55.9(18) . . . 2_655 ?
O3 Co2 O9 Co2 -110.75(12) . . . 2_655 ?
C7 N1 C1 C6 169.8(5) . . . . ?
C9 N1 C1 C6 -8.1(8) . . . . ?
C7 N1 C1 C2 -9.8(7) . . . . ?
C9 N1 C1 C2 172.3(6) . . . . ?
C6 C1 C2 C3 -1.4(7) . . . . ?
N1 C1 C2 C3 178.2(4) . . . . ?
C1 C2 C3 C4 1.1(7) . . . . ?
C1 C2 C3 N3 -177.9(4) . . . . ?
C12 N3 C3 C2 -55.2(8) . . . . ?
C10 N3 C3 C2 122.8(5) . . . . ?
C12 N3 C3 C4 125.8(7) . . . . ?
C10 N3 C3 C4 -56.2(7) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
N3 C3 C4 C5 179.5(4) . . . . ?
C3 C4 C5 C6 -1.8(7) . . . . ?
C3 C4 C5 N6 178.2(4) . . . 8_456 ?
C2 C1 C6 C5 0.1(7) . . . . ?
N1 C1 C6 C5 -179.5(4) . . . . ?
C4 C5 C6 C1 1.6(7) . . . . ?
N6 C5 C6 C1 -178.4(4) 8_456 . . . ?
C8 N2 C7 N1 1.9(6) . . . . ?
Co2 N2 C7 N1 177.8(3) . . . . ?
C9 N1 C7 N2 -1.2(6) . . . . ?
C1 N1 C7 N2 -179.4(4) . . . . ?
C7 N2 C8 C9 -1.9(7) . . . . ?
Co2 N2 C8 C9 -177.3(5) . . . . ?
N2 C8 C9 N1 1.2(8) . . . . ?
C7 N1 C9 C8 -0.1(7) . . . . ?
C1 N1 C9 C8 178.1(5) . . . . ?
C11 N4 C10 N3 0.1(7) . . . . ?
Co1 N4 C10 N3 175.3(3) 3_445 . . . ?
C12 N3 C10 N4 -2.2(7) . . . . ?
C3 N3 C10 N4 179.4(4) . . . . ?
C10 N4 C11 C12 2.0(9) . . . . ?
Co1 N4 C11 C12 -173.1(5) 3_445 . . . ?
C10 N3 C12 C11 3.3(9) . . . . ?
C3 N3 C12 C11 -178.4(6) . . . . ?
N4 C11 C12 N3 -3.4(10) . . . . ?
C14 N5 C13 N6 -0.7(6) . . . . ?
Co1 N5 C13 N6 -176.5(3) . . . . ?
C15 N6 C13 N5 0.6(6) . . . . ?
C5 N6 C13 N5 -179.6(4) 8 . . . ?
C13 N5 C14 C15 0.5(8) . . . . ?
Co1 N5 C14 C15 176.3(5) . . . . ?
N5 C14 C15 N6 -0.1(9) . . . . ?
C13 N6 C15 C14 -0.3(8) . . . . ?
C5 N6 C15 C14 180.0(5) 8 . . . ?
Co2 O1 C16 O2 2.0(7) . . . . ?
Co2 O1 C16 C17 -176.1(3) . . . . ?
Co1 O2 C16 O1 -4.2(7) . . . . ?
Co1 O2 C16 C17 173.9(3) . . . . ?
O1 C16 C17 C19 179.2(5) . . . . ?
O2 C16 C17 C19 0.9(7) . . . . ?
O1 C16 C17 C18 -1.0(7) . . . . ?
O2 C16 C17 C18 -179.3(5) . . . . ?
C19 C17 C18 C19 -0.5(10) . . . 7_656 ?
C16 C17 C18 C19 179.7(5) . . . 7_656 ?
C18 C17 C19 C18 0.5(10) . . . 7_656 ?
C16 C17 C19 C18 -179.7(5) . . . 7_656 ?
Co1 O4 C20 O3 19.8(6) 2_655 . . . ?
Co1 O4 C20 C21 -157.1(3) 2_655 . . . ?
Co2 O3 C20 O4 -69.3(5) . . . . ?
Co1 O3 C20 O4 71.2(6) . . . . ?
Co2 O3 C20 C21 107.6(3) . . . . ?
Co1 O3 C20 C21 -111.8(4) . . . . ?
O4 C20 C21 C23 -178.2(4) . . . 5_666 ?
O3 C20 C21 C23 4.6(6) . . . 5_666 ?
O4 C20 C21 C22 5.2(6) . . . . ?
O3 C20 C21 C22 -172.0(4) . . . . ?
C23 C21 C22 C23 -0.1(7) 5_666 . . . ?
C20 C21 C22 C23 176.5(4) . . . . ?
C21 C22 C23 C21 0.1(8) . . . 5_666 ?
Co2 O5 C24 O5 -3.25(18) . . . 2_655 ?
Co2 O5 C24 C26 -166.4(7) . . . . ?
Co2 O5 C24 C26 161.6(7) . . . 2_655 ?
O5 C24 C26 C31 -20.0(17) . . . . ?
O5 C24 C26 C31 174.3(12) 2_655 . . . ?
C26 C24 C26 C31 54.8(16) 2_655 . . . ?
O5 C24 C26 C27 162.6(13) . . . . ?
O5 C24 C26 C27 -3.1(18) 2_655 . . . ?
C26 C24 C26 C27 -123(3) 2_655 . . . ?
C31 C26 C27 C28 -4(3) . . . . ?
C24 C26 C27 C28 173.2(15) . . . . ?
C26 C27 C28 C29 11(3) . . . . ?
C27 C28 C29 C30 -16(3) . . . . ?
C27 C28 C29 C25 -179.7(17) . . . . ?
O7 C25 C29 C28 -13(3) . . . . ?
O6 C25 C29 C28 171.5(19) . . . . ?
O7 C25 C29 C30 -176.0(18) . . . . ?
O6 C25 C29 C30 8(3) . . . . ?
C28 C29 C30 C31 14(3) . . . . ?
C25 C29 C30 C31 177.9(16) . . . . ?
C27 C26 C31 C30 2(3) . . . . ?
C24 C26 C31 C30 -175.4(14) . . . . ?
C29 C30 C31 C26 -7(3) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.377 0.047 0.011 2678.9 192.4
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.087
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1842306'
loop_
_audit_author_name
_audit_author_address
'Liansheng Cui' 'Baise University'
_audit_update_record             
;
2018-05-09 deposited with the CCDC.	2019-05-22 downloaded from the CCDC.
;
_audit_creation_date             2018-01-02
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H22 Co N4 O6'
_chemical_formula_sum            'C22 H22 Co N4 O6'
_chemical_formula_weight         497.36
_chemical_melting_point          ?
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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9672(6)
_cell_length_b                   17.4240(11)
_cell_length_c                   11.3309(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.750(6)
_cell_angle_gamma                90
_cell_volume                     2165.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.424
_cell_measurement_theta_min      2.980
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33972
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.188
_diffrn_reflns_theta_max         27.424
_diffrn_reflns_theta_min         2.980
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.709317
_diffrn_source                   ?
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3635
_reflns_number_total             4968
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.821
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4968
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1606
_refine_ls_R_factor_gt           0.1231
_refine_ls_restrained_S_all      1.200
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+34.0558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2855
_refine_ls_wR_factor_ref         0.2999
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.20777(11) 0.25098(8) 0.02898(11) 0.0286(3) Uani 1 1 d . . . . .
O1 O 0.3018(5) 0.1867(4) -0.1101(6) 0.0327(15) Uani 1 1 d . . . . .
O3 O 0.9633(6) 0.1735(5) -0.2107(6) 0.0480(19) Uani 1 1 d . . . . .
N4 N 0.3806(8) 0.4232(5) -0.1783(7) 0.038(2) Uani 1 1 d . . . . .
N5 N 0.2805(7) 0.3498(5) -0.0563(7) 0.0334(18) Uani 1 1 d . . . . .
O6 O 0.0333(6) 0.2744(4) -0.0355(6) 0.0346(15) Uani 1 1 d . . . . .
H6A H -0.0167 0.2866 0.0220 0.052 Uiso 1 1 d R U . . .
H6B H 0.0021 0.2340 -0.0720 0.052 Uiso 1 1 d R U . . .
O7 O 0.3962(6) 0.2152(4) 0.0549(5) 0.0365(16) Uani 1 1 d . . . . .
N8 N 1.0513(7) 0.4283(5) -0.2708(8) 0.038(2) Uani 1 1 d . . . . .
C10 C 0.6400(9) 0.1753(6) -0.2817(9) 0.040(2) Uani 1 1 d . . . . .
H10 H 0.6449 0.1759 -0.3636 0.048 Uiso 1 1 calc R U . . .
O11 O 0.8688(7) 0.1777(7) -0.3831(7) 0.077(3) Uani 1 1 d . . . . .
C12 C 0.3989(7) 0.1944(5) -0.0484(8) 0.0275(19) Uani 1 1 d . . . . .
C13 C 0.3332(9) 0.3549(6) -0.1574(8) 0.037(2) Uani 1 1 d . . . . .
H13 H 0.3375 0.3142 -0.2103 0.044 Uiso 1 1 calc R U . . .
C14 C 0.5189(8) 0.1794(6) -0.1083(9) 0.034(2) Uani 1 1 d . . . . .
C15 C 0.8694(8) 0.1739(6) -0.2739(9) 0.036(2) Uani 1 1 d . . . . .
C16 C 0.5910(10) 0.4460(6) -0.2491(9) 0.038(2) Uani 1 1 d . . . . .
C17 C 0.7458(8) 0.1722(5) -0.2154(8) 0.031(2) Uani 1 1 d . . . . .
C18 C 0.8412(9) 0.4478(6) -0.2005(9) 0.035(2) Uani 1 1 d . . . . .
C20 C 1.1662(11) 0.4247(7) -0.4232(11) 0.054(3) Uani 1 1 d . . . . .
H20 H 1.2134 0.4401 -0.4865 0.064 Uiso 1 1 calc R U . . .
C21 C 0.9756(10) 0.4524(7) -0.1717(9) 0.046(3) Uani 1 1 d . . . . .
H21A H 0.9961 0.5047 -0.1504 0.055 Uiso 1 1 calc R U . . .
H21B H 0.9935 0.4199 -0.1041 0.055 Uiso 1 1 calc R U . . .
C22 C 0.6263(8) 0.1753(6) -0.0375(9) 0.035(2) Uani 1 1 d . . . . .
H22 H 0.6216 0.1753 0.0443 0.041 Uiso 1 1 calc R U . . .
C23 C 0.7873(10) 0.4981(6) -0.2815(10) 0.044(2) Uani 1 1 d . . . . .
H23 H 0.8357 0.5337 -0.3203 0.053 Uiso 1 1 calc R U . . .
C24 C 0.7395(8) 0.1712(6) -0.0930(8) 0.034(2) Uani 1 1 d . . . . .
H24 H 0.8106 0.1678 -0.0477 0.041 Uiso 1 1 calc R U . . .
C25 C 1.0733(10) 0.3554(6) -0.3017(9) 0.041(2) Uani 1 1 d . . . . .
H25 H 1.0421 0.3130 -0.2621 0.049 Uiso 1 1 calc R U . . .
C26 C 0.5274(9) 0.1775(6) -0.2304(8) 0.035(2) Uani 1 1 d . . . . .
H26 H 0.4571 0.1778 -0.2772 0.042 Uiso 1 1 calc R U . . .
C27 C 0.6652(9) 0.4961(6) -0.3048(9) 0.040(2) Uani 1 1 d . . . . .
H27 H 0.6321 0.5298 -0.3602 0.048 Uiso 1 1 calc R U . . .
C28 C 0.4549(9) 0.4457(6) -0.2779(9) 0.038(2) Uani 1 1 d . . . . .
H28A H 0.4306 0.4966 -0.3036 0.046 Uiso 1 1 calc R U . . .
H28B H 0.4395 0.4106 -0.3428 0.046 Uiso 1 1 calc R U . . .
C29 C 0.6430(11) 0.3951(7) -0.1687(10) 0.050(3) Uani 1 1 d . . . . .
H29 H 0.5939 0.3601 -0.1296 0.060 Uiso 1 1 calc R U . . .
C30 C 0.2882(12) 0.4211(7) -0.0108(10) 0.055(3) Uani 1 1 d . . . . .
H30 H 0.2531 0.4365 0.0595 0.066 Uiso 1 1 calc R U . . .
C31 C 0.3535(13) 0.4666(7) -0.0809(11) 0.057(3) Uani 1 1 d . . . . .
H31 H 0.3759 0.5173 -0.0666 0.069 Uiso 1 1 calc R U . . .
C32 C 1.1106(10) 0.4728(7) -0.3476(10) 0.049(3) Uani 1 1 d . . . . .
H32 H 1.1130 0.5261 -0.3486 0.059 Uiso 1 1 calc R U . . .
C33 C 0.7655(10) 0.3961(6) -0.1467(10) 0.046(3) Uani 1 1 d . . . . .
H33 H 0.7987 0.3608 -0.0937 0.055 Uiso 1 1 calc R U . . .
N1 N 1.1435(8) 0.3507(5) -0.3938(8) 0.039(2) Uani 1 1 d . . . . .
O2 O 0.1759(6) 0.3157(4) 0.1807(6) 0.0352(15) Uani 1 1 d . . . . .
H2A H 0.1011 0.3144 0.2177 0.08(5) Uiso 1 1 d R . . . .
H2B H 0.2372 0.3117 0.2299 0.127 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 O1 2.200(6) . ?
Co1 N5 2.135(8) . ?
Co1 O6 2.079(6) . ?
Co1 O7 2.174(6) . ?
Co1 C12 2.487(8) . ?
Co1 N1 2.101(9) 4_466 ?
Co1 O2 2.089(7) . ?
O1 C12 1.273(10) . ?
O3 C15 1.247(12) . ?
N4 C13 1.322(13) . ?
N4 C28 1.454(12) . ?
N4 C31 1.373(14) . ?
N5 C13 1.293(12) . ?
N5 C30 1.346(14) . ?
O7 C12 1.227(11) . ?
N8 C21 1.466(12) . ?
N8 C25 1.341(12) . ?
N8 C32 1.339(14) . ?
C10 C17 1.375(14) . ?
C10 C26 1.373(13) . ?
O11 C15 1.238(12) . ?
C12 C14 1.511(12) . ?
C14 C22 1.418(13) . ?
C14 C26 1.388(13) . ?
C15 C17 1.517(12) . ?
C16 C27 1.355(14) . ?
C16 C28 1.524(14) . ?
C16 C29 1.389(15) . ?
C17 C24 1.390(13) . ?
C18 C21 1.507(14) . ?
C18 C23 1.396(15) . ?
C18 C33 1.373(14) . ?
C20 C32 1.350(16) . ?
C20 N1 1.355(14) . ?
C22 C24 1.400(12) . ?
C23 C27 1.362(15) . ?
C25 N1 1.309(12) . ?
C29 C33 1.363(16) . ?
C30 C31 1.336(16) . ?
N1 Co1 2.101(9) 4_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 C12 30.7(3) . . ?
N5 Co1 O1 84.6(3) . . ?
N5 Co1 O7 86.1(3) . . ?
N5 Co1 C12 80.7(3) . . ?
O6 Co1 O1 106.6(3) . . ?
O6 Co1 N5 91.7(3) . . ?
O6 Co1 O7 166.4(3) . . ?
O6 Co1 C12 136.9(3) . . ?
O6 Co1 N1 90.0(3) . 4_466 ?
O6 Co1 O2 91.2(3) . . ?
O7 Co1 O1 59.8(2) . . ?
O7 Co1 C12 29.6(3) . . ?
N1 Co1 O1 91.8(3) 4_466 . ?
N1 Co1 N5 176.3(3) 4_466 . ?
N1 Co1 O7 91.5(3) 4_466 . ?
N1 Co1 C12 95.8(3) 4_466 . ?
O2 Co1 O1 161.6(2) . . ?
O2 Co1 N5 90.2(3) . . ?
O2 Co1 O7 102.3(2) . . ?
O2 Co1 C12 130.9(3) . . ?
O2 Co1 N1 93.0(3) . 4_466 ?
C12 O1 Co1 87.2(5) . . ?
C13 N4 C28 127.4(9) . . ?
C13 N4 C31 105.2(8) . . ?
C31 N4 C28 127.2(9) . . ?
C13 N5 Co1 129.0(7) . . ?
C13 N5 C30 104.5(9) . . ?
C30 N5 Co1 126.4(7) . . ?
C12 O7 Co1 89.5(5) . . ?
C25 N8 C21 125.1(9) . . ?
C32 N8 C21 128.1(10) . . ?
C32 N8 C25 106.8(9) . . ?
C26 C10 C17 121.8(9) . . ?
O1 C12 Co1 62.1(4) . . ?
O1 C12 C14 117.6(8) . . ?
O7 C12 Co1 61.0(5) . . ?
O7 C12 O1 121.6(8) . . ?
O7 C12 C14 120.8(8) . . ?
C14 C12 Co1 165.9(7) . . ?
N5 C13 N4 113.7(9) . . ?
C22 C14 C12 118.5(8) . . ?
C26 C14 C12 121.4(9) . . ?
C26 C14 C22 119.8(8) . . ?
O3 C15 C17 119.0(9) . . ?
O11 C15 O3 124.6(9) . . ?
O11 C15 C17 116.4(9) . . ?
C27 C16 C28 119.7(9) . . ?
C27 C16 C29 118.2(10) . . ?
C29 C16 C28 122.0(9) . . ?
C10 C17 C15 120.8(9) . . ?
C10 C17 C24 119.5(8) . . ?
C24 C17 C15 119.5(8) . . ?
C23 C18 C21 120.9(10) . . ?
C33 C18 C21 122.3(10) . . ?
C33 C18 C23 116.8(10) . . ?
C32 C20 N1 110.4(10) . . ?
N8 C21 C18 112.4(9) . . ?
C24 C22 C14 118.9(9) . . ?
C27 C23 C18 121.2(10) . . ?
C17 C24 C22 120.2(9) . . ?
N1 C25 N8 112.1(9) . . ?
C10 C26 C14 119.7(9) . . ?
C16 C27 C23 121.4(10) . . ?
N4 C28 C16 113.1(8) . . ?
C33 C29 C16 120.5(10) . . ?
C31 C30 N5 110.6(10) . . ?
C30 C31 N4 105.9(10) . . ?
N8 C32 C20 106.3(11) . . ?
C29 C33 C18 121.8(10) . . ?
C20 N1 Co1 129.5(7) . 4_665 ?
C25 N1 Co1 126.1(7) . 4_665 ?
C25 N1 C20 104.3(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2014-3
