# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ST-sod-Co
_database_code_depnum_ccdc_archive 'CCDC 2026913'
loop_
_audit_author_name
_audit_author_address
'Lei Zhang'
;FuJian University of Technology 
China
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2021-03-05 downloaded from the CCDC.
;
_audit_creation_date             2020-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ST-sod-Co
_chemical_formula_moiety         '0.04(C720 H425 Co72 N96 O336)'
_chemical_formula_sum            'C30 H17 Co3 N4 O14'
_chemical_formula_weight         834.26
_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 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_H-M_alt        'I m -3 m'
_space_group_name_Hall           '-I 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'x, -y, -z'
'z, x, y'
'-x, -y, z'
'-y, -x, -z'
'y, x, -z'
'z, -y, x'
'-x, z, y'
'-z, x, -y'
'z, -x, -y'
'y, z, x'
'y, -x, z'
'-x, y, -z'
'-z, -x, y'
'-z, -y, -x'
'-x, -z, -y'
'z, y, -x'
'x, z, -y'
'-z, y, x'
'-y, -z, x'
'y, -z, -x'
'-y, z, -x'
'x, -z, y'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'z+1/2, -y+1/2, x+1/2'
'-x+1/2, z+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, -x+1/2'
'x+1/2, z+1/2, -y+1/2'
'-z+1/2, y+1/2, x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'x+1/2, -z+1/2, y+1/2'
'-x, -y, -z'
'y, -x, -z'
'-x, y, z'
'-z, -x, -y'
'x, y, -z'
'y, x, z'
'-y, -x, z'
'-z, y, -x'
'x, -z, -y'
'z, -x, y'
'-z, x, y'
'-y, -z, -x'
'-y, x, -z'
'x, -y, z'
'z, x, -y'
'z, y, x'
'x, z, y'
'-z, -y, x'
'-x, -z, y'
'z, -y, -x'
'y, z, -x'
'-y, z, x'
'y, -z, x'
'-x, z, -y'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-z+1/2, y+1/2, -x+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'x+1/2, z+1/2, y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-x+1/2, -z+1/2, y+1/2'
'z+1/2, -y+1/2, -x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-x+1/2, z+1/2, -y+1/2'

_cell_length_a                   33.2828(3)
_cell_length_b                   33.2828(3)
_cell_length_c                   33.2828(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     36868.9(10)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    7458
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      75.3020
_cell_measurement_theta_min      3.7250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.630
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.899
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             9960
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28342
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.344
_diffrn_reflns_theta_min         3.253
_diffrn_ambient_temperature      100(4)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2715
_reflns_number_total             3601
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3601
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0759
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1363P)²+216.2714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2216
_refine_ls_wR_factor_ref         0.2401
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_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 0.39829(3) 1.0000 0.60171(3) 0.0200(3) Uani 1 4 d S T P . .
Co2 Co 0.33518(2) 0.94560(3) 0.66482(2) 0.0179(3) Uani 1 2 d S T P . .
O1 O 0.35580(10) 1.0000 0.64420(10) 0.0114(10) Uani 1 4 d S TU P . .
O2 O 0.44370(17) 1.0000 0.55630(17) 0.057(2) Uani 1 4 d S TU P . .
O3 O 0.36876(15) 0.95677(15) 0.56991(12) 0.0652(13) Uani 1 1 d . U . . .
O4 O 0.32828(11) 0.91971(11) 0.60771(9) 0.0342(8) Uani 1 1 d . U . . .
O5 O 0.22313(9) 0.84248(11) 0.46639(9) 0.0320(8) Uani 1 1 d . U . . .
N1 N 0.30687(18) 0.89541(19) 0.69313(18) 0.0478(19) Uani 1 2 d S T P . .
N2 N 0.2029(2) 0.7971(2) 0.7470(3) 0.071(3) Uani 1 2 d S T P . .
C1 C 0.34266(14) 0.93080(15) 0.57504(14) 0.0307(10) Uani 1 1 d . . . . .
C2 C 0.3426(2) 0.9246(3) 0.5000 0.043(2) Uani 1 2 d S T P . .
H2 H 0.3654 0.9407 0.5000 0.052 Uiso 1 2 calc RS T P . .
C3 C 0.32615(15) 0.91301(17) 0.53646(14) 0.0342(11) Uani 1 1 d . . . . .
C4 C 0.29284(14) 0.88822(15) 0.53622(13) 0.0295(10) Uani 1 1 d . . . . .
H4 H 0.2815 0.8799 0.5604 0.035 Uiso 1 1 calc R . . . .
C5 C 0.27612(19) 0.8756(2) 0.5000 0.0271(13) Uani 1 2 d S T P . .
C6 C 0.23734(17) 0.85107(18) 0.5000 0.0226(12) Uani 1 2 d S T P . .
C7 C 0.2699(2) 0.8837(2) 0.6818(3) 0.080(3) Uani 1 1 d . . . . .
H7 H 0.2601 0.8930 0.6573 0.096 Uiso 1 1 calc R . . . .
C8 C 0.2450(3) 0.8583(3) 0.7045(3) 0.098(4) Uani 1 1 d . . . . .
H8 H 0.2202 0.8505 0.6942 0.117 Uiso 1 1 calc R . . . .
C9 C 0.2571(3) 0.8444(3) 0.7429(3) 0.075(3) Uani 1 2 d S T P . .
C10 C 0.2352(2) 0.8122(3) 0.7648(2) 0.059(2) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.000(5) . ?
Co1 O2 2.138(8) . ?
Co1 O3 2.039(4) 16_676 ?
Co1 O3 2.039(4) 56_656 ?
Co1 O3 2.039(4) . ?
Co1 O3 2.039(4) 62_575 ?
Co2 O1 2.054(3) . ?
Co2 O4 2.100(3) . ?
Co2 O4 2.100(3) 56_656 ?
Co2 O5 2.075(3) 36_455 ?
Co2 O5 2.075(3) 96_556 ?
Co2 N1 2.137(6) . ?
O1 Co2 2.054(3) 62_575 ?
O3 C1 1.237(6) . ?
O4 C1 1.244(6) . ?
O5 Co2 2.075(3) 28_454 ?
O5 C6 1.247(4) . ?
N1 C7 1.346(8) . ?
N1 C7 1.346(8) 56_656 ?
N2 C10 1.327(6) . ?
N2 C10 1.327(6) 55_665 ?
C1 C3 1.517(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(6) . ?
C2 C3 1.386(6) 53_556 ?
C3 C4 1.382(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(5) . ?
C5 C4 1.393(5) 53_556 ?
C5 C6 1.527(8) . ?
C6 O5 1.247(4) 53_556 ?
C7 H7 0.9300 . ?
C7 C8 1.403(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.417(9) . ?
C9 C8 1.417(9) 56_656 ?
C9 C10 1.485(14) . ?
C10 N2 1.327(6) 56_656 ?

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 O2 180.00(8) . . ?
O1 Co1 O3 91.51(12) . . ?
O1 Co1 O3 91.51(12) . 62_575 ?
O1 Co1 O3 91.51(12) . 16_676 ?
O1 Co1 O3 91.51(12) . 56_656 ?
O3 Co1 O2 88.49(12) . . ?
O3 Co1 O2 88.49(12) 16_676 . ?
O3 Co1 O2 88.49(12) 62_575 . ?
O3 Co1 O2 88.49(12) 56_656 . ?
O3 Co1 O3 89.8(3) 16_676 56_656 ?
O3 Co1 O3 90.1(3) 56_656 . ?
O3 Co1 O3 177.0(3) 16_676 . ?
O3 Co1 O3 89.8(3) 62_575 . ?
O3 Co1 O3 90.2(3) 16_676 62_575 ?
O3 Co1 O3 177.0(3) 62_575 56_656 ?
O1 Co2 O4 95.49(13) . 56_656 ?
O1 Co2 O4 95.49(13) . . ?
O1 Co2 O5 88.82(12) . 36_455 ?
O1 Co2 O5 88.82(12) . 96_556 ?
O1 Co2 N1 169.6(3) . . ?
O4 Co2 O4 91.7(2) . 56_656 ?
O4 Co2 N1 91.73(19) . . ?
O4 Co2 N1 91.72(19) 56_656 . ?
O5 Co2 O4 85.90(14) 96_556 . ?
O5 Co2 O4 85.90(14) 36_455 56_656 ?
O5 Co2 O4 175.25(14) 96_556 56_656 ?
O5 Co2 O4 175.25(14) 36_455 . ?
O5 Co2 O5 96.2(2) 36_455 96_556 ?
O5 Co2 N1 84.27(18) 96_556 . ?
O5 Co2 N1 84.27(18) 36_455 . ?
Co1 O1 Co2 118.20(12) . 62_575 ?
Co1 O1 Co2 118.20(12) . . ?
Co2 O1 Co2 123.6(2) 62_575 . ?
C1 O3 Co1 139.4(4) . . ?
C1 O4 Co2 128.9(3) . . ?
C6 O5 Co2 132.9(3) . 28_454 ?
C7 N1 Co2 120.4(4) . . ?
C7 N1 Co2 120.4(4) 56_656 . ?
C7 N1 C7 115.4(8) . 56_656 ?
C10 N2 C10 114.7(10) . 55_665 ?
O3 C1 O4 126.7(4) . . ?
O3 C1 C3 114.2(4) . . ?
O4 C1 C3 119.0(4) . . ?
C3 C2 H2 118.9 . . ?
C3 C2 H2 118.9 53_556 . ?
C3 C2 C3 122.2(6) . 53_556 ?
C2 C3 C1 119.3(5) . . ?
C4 C3 C1 121.9(4) . . ?
C4 C3 C2 118.6(5) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C4 119.9(6) 53_556 . ?
C4 C5 C6 119.9(3) 53_556 . ?
C4 C5 C6 119.9(3) . . ?
O5 C6 O5 127.4(6) 53_556 . ?
O5 C6 C5 116.3(3) 53_556 . ?
O5 C6 C5 116.3(3) . . ?
N1 C7 H7 117.9 . . ?
N1 C7 C8 124.3(7) . . ?
C8 C7 H7 117.8 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.9(7) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C8 114.0(10) 56_656 . ?
C8 C9 C10 122.5(5) 56_656 . ?
C8 C9 C10 122.5(5) . . ?
N2 C10 N2 125.2(10) 56_656 . ?
N2 C10 C9 116.9(5) . . ?
N2 C10 C9 116.9(5) 56_656 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O3 C1 O4 -9.9(11) . . . . ?
Co1 O3 C1 C3 167.1(5) . . . . ?
Co2 O4 C1 O3 10.4(8) . . . . ?
Co2 O4 C1 C3 -166.4(4) . . . . ?
Co2 O5 C6 O5 31.6(10) 28_454 . . 53_556 ?
Co2 O5 C6 C5 -147.2(4) 28_454 . . . ?
Co2 N1 C7 C8 -163.4(8) . . . . ?
O3 C1 C3 C2 4.1(9) . . . . ?
O3 C1 C3 C4 -170.1(6) . . . . ?
O4 C1 C3 C2 -178.7(6) . . . . ?
O4 C1 C3 C4 7.1(8) . . . . ?
N1 C7 C8 C9 2.9(18) . . . . ?
C1 C3 C4 C5 173.7(5) . . . . ?
C2 C3 C4 C5 -0.5(9) . . . . ?
C3 C2 C3 C1 -172.7(5) 53_556 . . . ?
C3 C2 C3 C4 1.6(13) 53_556 . . . ?
C3 C4 C5 C4 -0.5(10) . . . 53_556 ?
C3 C4 C5 C6 -175.0(5) . . . . ?
C4 C5 C6 O5 2.2(9) 53_556 . . . ?
C4 C5 C6 O5 176.7(5) . . . . ?
C4 C5 C6 O5 -2.2(9) . . . 53_556 ?
C4 C5 C6 O5 -176.7(5) 53_556 . . 53_556 ?
C7 N1 C7 C8 -5.2(18) 56_656 . . . ?
C7 C8 C9 C8 0(2) . . . 56_656 ?
C7 C8 C9 C10 -169.4(11) . . . . ?
C8 C9 C10 N2 -0.8(18) . . . . ?
C8 C9 C10 N2 0.8(18) 56_656 . . 56_656 ?
C8 C9 C10 N2 169.0(12) . . . 56_656 ?
C8 C9 C10 N2 -169.0(12) 56_656 . . . ?
C10 N2 C10 N2 2(2) 55_665 . . 56_656 ?
C10 N2 C10 C9 170.8(8) 55_665 . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 10133 2274 ' '
2 0.250 0.500 0.000 98 16 ' '
3 0.500 0.250 0.000 98 16 ' '
4 0.500 0.750 0.000 98 16 ' '
5 0.750 0.500 0.000 98 16 ' '
6 0.500 0.500 0.500 10133 2274 ' '
7 0.000 0.500 0.250 98 16 ' '
8 0.500 0.000 0.250 98 16 ' '
9 0.000 0.250 0.500 98 16 ' '
10 0.000 0.750 0.500 98 16 ' '
11 0.250 0.000 0.500 98 16 ' '
12 0.750 0.000 0.500 98 16 ' '
13 0.000 0.500 0.750 98 16 ' '
14 0.500 0.000 0.750 98 16 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ST-sod-Ni
_database_code_depnum_ccdc_archive 'CCDC 2026914'
loop_
_audit_author_name
_audit_author_address
'Lei Zhang'
;FuJian University of Technology 
China
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2021-03-05 downloaded from the CCDC.
;
_audit_creation_date             2020-09-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ST-sod-Ni
_chemical_formula_moiety         '0.04(C720 H425 Ni72 N96 O336)'
_chemical_formula_sum            'C30 H17 Ni3 N4 O14'
_chemical_formula_weight         747.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         NiCHNO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3329 3.2871 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_H-M_alt        'I m -3 m'
_space_group_name_Hall           '-I 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'

_cell_length_a                   32.97540(10)
_cell_length_b                   32.97540(10)
_cell_length_c                   32.97540(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     35856.7(3)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    43086
_cell_measurement_temperature    104.5(7)
_cell_measurement_theta_max      60.5230
_cell_measurement_theta_min      2.8330
_shelx_estimated_absorpt_T_max   0.541
_shelx_estimated_absorpt_T_min   0.541
_exptl_absorpt_coefficient_mu    5.431
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.830
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             9010
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.129
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            100150
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.733
_diffrn_reflns_theta_min         2.854
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104.5(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  60.00   0.50    8.00    --   72.03-112.00 100.00   50
  2  ω     -2.00  24.00   0.50    8.00    --   72.03 -19.00  60.00   52
  3  ω     -1.00  26.00   0.50    8.00    --   72.03 -19.00  90.00   54
  4  ω    -16.00  41.00   0.50    2.00    --   -1.72  38.00 150.00  114
  5  ω    -33.00  -7.00   0.50    8.00    --  -75.46  38.00  30.00   52
  6  ω    -25.00   0.00   0.50    8.00    --  -75.46  19.00-120.00   50
  7  ω    -26.00  -1.00   0.50    8.00    --  -75.46  19.00-150.00   50
  8  ω    -26.00  -1.00   0.50    8.00    --  -75.46  19.00-180.00   50
  9  ω    -43.00  -2.00   0.50    8.00    --  -75.46  38.00-120.00   82
 10  ω    -42.00 -13.00   0.50    8.00    --  -75.46  38.00-150.00   58
 11  ω     -2.00  30.00   0.50    2.00    --   -1.72  38.00-150.00   64
 12  ω     37.00  71.00   0.50    2.00    --   -1.72  38.00-150.00   68
 13  ω     96.00 145.00   0.50    8.00    --   72.03 112.00-166.00   98
 14  ω     -3.00  22.00   0.50    8.00    --   72.03 -19.00 -60.00   50
 15  ω     -2.00  25.00   0.50    8.00    --   72.03 -19.00-120.00   54
 16  ω   -108.00 -54.00   0.50    8.00    --  -75.46 112.00-166.00  108
 17  ω   -117.00 -92.00   0.50    8.00    --  -75.46-112.00 100.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0335764000
_diffrn_orient_matrix_UB_12      -0.0187816000
_diffrn_orient_matrix_UB_13      0.0129314000
_diffrn_orient_matrix_UB_21      0.0214602000
_diffrn_orient_matrix_UB_22      -0.0181773000
_diffrn_orient_matrix_UB_23      0.0293290000
_diffrn_orient_matrix_UB_31      -0.0077767000
_diffrn_orient_matrix_UB_32      0.0310696000
_diffrn_orient_matrix_UB_33      0.0249770000
_diffrn_oxdiff_digest_frames     
;
0180088aa3ac4c50e994dd0451399cfded0110434f5
;
_diffrn_oxdiff_digest_hkl        
;
015f14e49ae9fa8b7239ca7733307608b1ccaf
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3646
_reflns_number_total             3885
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.299
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         3885
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0629
_refine_ls_restrained_S_all      1.179
_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)+(0.1008P)²+174.2857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1802
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H2B-O2
 0.9 with sigma of 0.02
 H2A-O2
 0.9 with sigma of 0.02
3. Restrained planarity
 C0AA_$8, N0AB_$8, C0AA, N0AB, C0AA_$6, N0AB_$6
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C0AA) \\sim Ueq, Uanis(N0AB) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Sof(N0AB)=0.5*(1-FVAR(2))
 Sof(C0AA)=Sof(C1AA)=0.5*FVAR(2)
 Sof(C2AA)=Sof(H2AA)=Sof(C3AA)=Sof(H3AA)=FVAR(1)
 Fixed Sof: H2A(0.25) H2B(0.25)
6.a Rotating group:
 O2(H2A,H2B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2AA(H2AA), C3AA(H3AA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Ni2 Ni 0.44657(2) 0.83523(2) 0.83523(2) 0.01894(18) Uani 1 2 d S T P . .
Ni1 Ni 0.500000 0.89801(2) 0.89801(2) 0.0219(2) Uani 1 4 d S T P . .
O1 O 0.500000 0.85552(7) 0.85552(7) 0.0125(6) Uani 1 4 d S T P . .
O4 O 0.57837(7) 0.89208(6) 0.82853(7) 0.0342(5) Uani 1 1 d . . . . .
O5 O 0.65879(7) 0.96609(6) 0.72347(6) 0.0314(5) Uani 1 1 d . . . . .
N1 N 0.39258(10) 0.81198(8) 0.81198(8) 0.0261(7) Uani 1 2 d S T P . .
O2 O 0.500000 0.94352(11) 0.94352(11) 0.0616(18) Uani 1 4 d DS T P . .
H2A H 0.494176 0.940858 0.974896 0.092 Uiso 0.25 1 d DGR . . . .
H2B H 0.512085 0.974422 0.942703 0.092 Uiso 0.25 1 d DGR . . . .
O3 O 0.54306(11) 0.93055(11) 0.87065(11) 0.0686(9) Uani 1 1 d . U . . .
C6 C 0.65018(12) 1.000000 0.73792(12) 0.0239(8) Uani 1 2 d S T P . .
C5 C 0.62590(14) 1.000000 0.77691(13) 0.0286(9) Uani 1 2 d S T P . .
C4 C 0.61282(10) 0.96315(9) 0.79370(9) 0.0293(6) Uani 1 1 d . . . . .
H4 H 0.621564 0.938191 0.782275 0.035 Uiso 1 1 calc R . . . .
C1 C 0.56805(10) 0.92484(9) 0.84333(9) 0.0300(6) Uani 1 1 d . . . . .
C2 C 0.58705(12) 0.96321(9) 0.82709(10) 0.0365(7) Uani 1 1 d . . . . .
C3 C 0.57413(18) 1.000000 0.84369(15) 0.0405(12) Uani 1 2 d S T P . .
H3 H 0.556429 1.000000 0.866425 0.049 Uiso 1 2 calc RS T P . .
C0AA C 0.2790(4) 0.7715(3) 0.7715(3) 0.037(3) Uani 0.596(8) 2 d S TU P A 1
C1AA C 0.3237(3) 0.7797(2) 0.7797(2) 0.045(2) Uani 0.596(8) 2 d S T P A 1
C2AA C 0.3775(2) 0.8288(2) 0.7798(2) 0.055(2) Uani 0.596(8) 1 d . . . A 1
H2AA H 0.390415 0.851755 0.768244 0.067 Uiso 0.596(8) 1 calc R . . A 1
C3AA C 0.3421(2) 0.8130(3) 0.7621(2) 0.065(3) Uani 0.596(8) 1 d . . . A 1
H3AA H 0.330991 0.824945 0.738326 0.078 Uiso 0.596(8) 1 calc R . . A 1
N0AB N 0.2618(3) 0.7382(3) 0.7868(4) 0.027(3) Uani 0.404(8) 2 d S TU P A 2


_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
Ni2 O1 2.0001(16) . ?
Ni2 O4 2.059(2) 52_655 ?
Ni2 O4 2.059(2) 18_655 ?
Ni2 O5 2.049(2) 88_466 ?
Ni2 O5 2.049(2) 35_466 ?
Ni2 N1 2.084(3) . ?
Ni1 O1 1.981(3) . ?
Ni1 O2 2.122(5) . ?
Ni1 O3 1.996(3) 67 ?
Ni1 O3 1.996(3) 18_655 ?
Ni1 O3 1.996(3) 52_655 ?
Ni1 O3 1.995(3) . ?
O4 C1 1.233(4) . ?
O5 C6 1.248(3) . ?
N1 C2AA 1.294(7) . ?
N1 C2AA 1.294(7) 67 ?
O3 C1 1.235(4) . ?
C6 C5 1.515(6) . ?
C5 C4 1.403(3) . ?
C5 C4 1.403(3) 51_575 ?
C4 C2 1.391(4) . ?
C1 C2 1.510(4) . ?
C2 C3 1.397(4) . ?
C0AA C0AA 1.463(15) 82_465 ?
C0AA C1AA 1.524(16) . ?
C1AA C3AA 1.381(8) 67 ?
C1AA C3AA 1.381(8) . ?
C2AA C3AA 1.407(9) . ?

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 Ni2 O4 94.77(9) . 52_655 ?
O1 Ni2 O4 94.77(9) . 18_655 ?
O1 Ni2 O5 90.40(8) . 88_466 ?
O1 Ni2 O5 90.40(8) . 35_466 ?
O1 Ni2 N1 176.90(13) . . ?
O4 Ni2 O4 92.06(14) 52_655 18_655 ?
O4 Ni2 N1 87.38(10) 52_655 . ?
O4 Ni2 N1 87.38(10) 18_655 . ?
O5 Ni2 O4 174.70(9) 35_466 52_655 ?
O5 Ni2 O4 174.70(9) 88_466 18_655 ?
O5 Ni2 O4 86.35(10) 88_466 52_655 ?
O5 Ni2 O4 86.35(10) 35_466 18_655 ?
O5 Ni2 O5 94.78(13) 88_466 35_466 ?
O5 Ni2 N1 87.50(9) 35_466 . ?
O5 Ni2 N1 87.50(9) 88_466 . ?
O1 Ni1 O2 180.00(4) . . ?
O1 Ni1 O3 93.47(10) . . ?
O1 Ni1 O3 93.47(10) . 52_655 ?
O1 Ni1 O3 93.47(10) . 18_655 ?
O1 Ni1 O3 93.47(10) . 67 ?
O3 Ni1 O2 86.53(10) . . ?
O3 Ni1 O2 86.53(10) 52_655 . ?
O3 Ni1 O2 86.53(10) 67 . ?
O3 Ni1 O2 86.53(10) 18_655 . ?
O3 Ni1 O3 88.8(2) 18_655 52_655 ?
O3 Ni1 O3 90.7(2) 67 18_655 ?
O3 Ni1 O3 173.1(2) . 18_655 ?
O3 Ni1 O3 173.1(2) 67 52_655 ?
O3 Ni1 O3 88.8(2) . 67 ?
O3 Ni1 O3 90.7(2) . 52_655 ?
Ni2 O1 Ni2 123.51(16) . 52_655 ?
Ni1 O1 Ni2 118.24(8) . . ?
Ni1 O1 Ni2 118.24(8) . 52_655 ?
C1 O4 Ni2 130.2(2) . 52_655 ?
C6 O5 Ni2 131.6(2) . 32_656 ?
C2AA N1 Ni2 118.1(3) 67 . ?
C2AA N1 Ni2 118.1(3) . . ?
C2AA N1 C2AA 123.5(6) . 67 ?
C1 O3 Ni1 136.3(3) . . ?
O5 C6 O5 127.2(4) . 51_575 ?
O5 C6 C5 116.38(19) 51_575 . ?
O5 C6 C5 116.38(19) . . ?
C4 C5 C6 119.82(19) 51_575 . ?
C4 C5 C6 119.82(19) . . ?
C4 C5 C4 120.0(4) . 51_575 ?
C2 C4 C5 119.9(3) . . ?
O4 C1 O3 127.3(3) . . ?
O4 C1 C2 118.6(3) . . ?
O3 C1 C2 114.1(3) . . ?
C4 C2 C1 122.2(3) . . ?
C4 C2 C3 119.8(3) . . ?
C3 C2 C1 117.5(3) . . ?
C2 C3 C2 120.5(4) . 51_575 ?
C0AA C0AA C1AA 107.8(8) 82_465 . ?
C3AA C1AA C0AA 119.3(5) 67 . ?
C3AA C1AA C0AA 119.3(5) . . ?
C3AA C1AA C3AA 118.5(8) 67 . ?
N1 C2AA C3AA 120.1(6) . . ?
C1AA C3AA C2AA 118.8(6) . . ?

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
Ni2 O4 C1 O3 11.0(6) 52_655 . . . ?
Ni2 O4 C1 C2 -168.6(2) 52_655 . . . ?
Ni2 O5 C6 O5 -32.4(7) 32_656 . . 51_575 ?
Ni2 O5 C6 C5 146.3(3) 32_656 . . . ?
Ni2 N1 C2AA C3AA 177.2(7) . . . . ?
Ni1 O3 C1 O4 -14.0(7) . . . . ?
Ni1 O3 C1 C2 165.6(3) . . . . ?
O4 C1 C2 C4 6.0(5) . . . . ?
O4 C1 C2 C3 178.5(4) . . . . ?
O5 C6 C5 C4 -2.9(6) . . . . ?
O5 C6 C5 C4 2.9(6) 51_575 . . 51_575 ?
O5 C6 C5 C4 -176.0(4) . . . 51_575 ?
O5 C6 C5 C4 176.0(4) 51_575 . . . ?
N1 C2AA C3AA C1AA 0.6(14) . . . . ?
O3 C1 C2 C4 -173.6(4) . . . . ?
O3 C1 C2 C3 -1.2(6) . . . . ?
C6 C5 C4 C2 -173.4(4) . . . . ?
C5 C4 C2 C1 172.6(4) . . . . ?
C5 C4 C2 C3 0.3(6) . . . . ?
C4 C5 C4 C2 -0.3(7) 51_575 . . . ?
C4 C2 C3 C2 -0.3(8) . . . 51_575 ?
C1 C2 C3 C2 -172.9(3) . . . 51_575 ?
C0AA C0AA C1AA C3AA -41.8(15) 82_465 . . 67 ?
C0AA C0AA C1AA C3AA 157.3(11) 82_465 . . . ?
C0AA C1AA C3AA C2AA 157.8(10) . . . . ?
C2AA N1 C2AA C3AA 2.3(15) 67 . . . ?
C3AA C1AA C3AA C2AA -3.3(18) 67 . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.032
_oxdiff_exptl_absorpt_empirical_full_min 0.523
####################################################################### 
# 
# 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_'ST-sod-CoTi'
_database_code_depnum_ccdc_archive 'CCDC 2026915'
loop_
_audit_author_name
_audit_author_address
'Lei Zhang'
;FuJian University of Technology 
China
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2021-03-05 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ST-sod-Co/Ti
_chemical_formula_moiety         '0.04(C720 H425 Co48 N96 O336 Ti24)'
_chemical_formula_sum            'C30 H17 Co2 N4 O14 Ti'
_chemical_formula_weight         818.53
_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 0.0147 0.0070 '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 -0.6628 2.8797 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3614 1.4656 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_H-M_alt        'I m -3 m'
_space_group_name_Hall           '-I 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'

_cell_length_a                   33.2244(2)
_cell_length_b                   33.2244(2)
_cell_length_c                   33.2244(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     36675.1(7)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    31556
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      60.7090
_cell_measurement_theta_min      2.2930
_shelx_estimated_absorpt_T_max   0.500
_shelx_estimated_absorpt_T_min   0.290
_exptl_absorpt_coefficient_mu    3.826
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.889
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             9800
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            80009
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         61.009
_diffrn_reflns_theta_min         3.658
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34050
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3589
_reflns_number_total             3954
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3954
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0917P)²+119.5562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1679
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{N2A, C14}
3. Restrained planarity
 C10_$1, N2_$1, C10, N2, C10_$2, N2_$2
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(N2) \\sim
Ueq, Uanis(C10) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8A) \\sim Ueq,
Uanis(C9A) \\sim Ueq, Uanis(N2A) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim
Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(N2A) = Uanis(C14)
5. Rigid body (RIGU) restrains
 N2, C10, N2, C10, N2, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C7A)=Sof(H7A)=Sof(C8A)=1-FVAR(1)
 Sof(C9A)=Sof(N2A)=Sof(C14)=0.5*(1-FVAR(2))
 Sof(C9)=Sof(N2)=Sof(C10)=0.5*FVAR(2)
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C7A(H7A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Co01 Co 0.16565(2) 0.55337(2) 0.16565(2) 0.02222(17) Uani 1 2 d S T P . .
Ti02 Ti 0.39571(2) 0.60429(2) 0.0000 0.0211(2) Uani 1 4 d S T P . .
O1 O 0.35700(7) 0.64300(7) 0.0000 0.0203(6) Uani 1 4 d S T P . .
O5 O 0.22399(5) 0.53357(5) 0.15805(6) 0.0310(4) Uani 1 1 d . . . . .
O4 O 0.32738(6) 0.60773(5) 0.07866(6) 0.0330(4) Uani 1 1 d . . . . .
O3 O 0.36977(6) 0.57052(6) 0.04216(7) 0.0415(5) Uani 1 1 d . . . . .
N1 N 0.19064(9) 0.60615(11) 0.19064(9) 0.0450(9) Uani 1 2 d S T P . .
C6 C 0.23758(10) 0.5000 0.14826(10) 0.0248(7) Uani 1 2 d S T P . .
C3 C 0.33957(11) 0.5000 0.06917(11) 0.0320(8) Uani 1 2 d S T P . .
H3 H 0.3615 0.5000 0.0508 0.038 Uiso 1 2 calc RS T P . .
C5 C 0.27459(10) 0.5000 0.12190(11) 0.0264(7) Uani 1 2 d S T P . .
C4 C 0.29097(8) 0.53635(7) 0.10862(7) 0.0276(5) Uani 1 1 d . . . . .
H4 H 0.2798 0.5611 0.1175 0.033 Uiso 1 1 calc R . . . .
C2 C 0.32373(8) 0.53632(7) 0.08240(8) 0.0302(5) Uani 1 1 d . . . . .
C1 C 0.34115(8) 0.57510(8) 0.06686(8) 0.0303(5) Uani 1 1 d . . . . .
C7 C 0.1840(2) 0.6140(2) 0.2316(2) 0.0586(17) Uani 0.582(4) 1 d . U . A 1
H7 H 0.1623 0.6001 0.2440 0.070 Uiso 0.582(4) 1 calc R . . A 1
C8 C 0.2063(3) 0.6407(3) 0.2566(3) 0.084(2) Uani 0.582(4) 1 d . U . A 1
H8 H 0.1964 0.6481 0.2823 0.101 Uiso 0.582(4) 1 calc R . . A 1
C9 C 0.2429(3) 0.6556(4) 0.2429(3) 0.086(3) Uani 0.582(4) 2 d S TU P A 1
N2 N 0.2472(3) 0.7022(2) 0.2978(2) 0.094(2) Uani 0.582(4) 2 d S TU P A 1
C10 C 0.2652(3) 0.6874(4) 0.2652(3) 0.091(3) Uani 0.582(4) 2 d S TU P A 1
C7A C 0.1703(3) 0.6253(3) 0.2188(3) 0.059(2) Uani 0.418(4) 1 d . U . . 2
H7A H 0.1444 0.6159 0.2263 0.070 Uiso 0.418(4) 1 calc R . . A 2
C8A C 0.1867(3) 0.6599(3) 0.2380(3) 0.060(2) Uani 0.418(4) 1 d . U . . 2
C9A C 0.2215(3) 0.6758(4) 0.2215(3) 0.054(2) Uani 0.418(4) 2 d S TU P . 2
N2A N 0.23207(18) 0.7183(2) 0.23207(18) 0.0835(19) Uani 0.418(4) 2 d S TU P . 2
C14 C 0.23207(18) 0.7183(2) 0.23207(18) 0.0835(19) Uani 0.418(4) 2 d S T P . 2
O2 O 0.44021(10) 0.55979(10) 0.0000 0.0435(9) Uani 1 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O1 2.0681(17) 35_455 ?
Co01 O5 2.0625(17) 72 ?
Co01 O5 2.0624(17) . ?
Co01 O4 2.1124(17) 84_455 ?
Co01 O4 2.1124(17) 42_554 ?
Co01 N1 2.111(3) . ?
Ti02 O1 1.819(3) . ?
Ti02 O3 1.9908(19) . ?
Ti02 O3 1.9908(19) 14_665 ?
Ti02 O3 1.9908(19) 61_665 ?
Ti02 O3 1.9908(19) 50 ?
Ti02 O2 2.091(5) . ?
O1 Co01 2.0680(17) 32 ?
O1 Co01 2.0679(17) 78_554 ?
O5 C6 1.247(2) . ?
O4 Co01 2.1123(17) 78_554 ?
O4 C1 1.240(3) . ?
O3 C1 1.265(3) . ?
N1 C7 1.404(8) 72 ?
N1 C7 1.404(8) . ?
N1 C7A 1.317(10) . ?
N1 C7A 1.317(10) 72 ?
C6 O5 1.247(2) 51_565 ?
C6 C5 1.509(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.388(3) . ?
C3 C2 1.388(3) 51_565 ?
C5 C4 1.396(3) 51_565 ?
C5 C4 1.396(3) . ?
C4 H4 0.9500 . ?
C4 C2 1.394(3) . ?
C2 C1 1.504(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.421(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(11) . ?
C9 C8 1.389(11) 72 ?
C9 C10 1.488(18) . ?
N2 C10 1.331(8) 6_566 ?
N2 C10 1.331(8) . ?
C10 N2 1.331(8) 12_665 ?
C7A H7A 0.9500 . ?
C7A C8A 1.425(13) . ?
C8A C8A 1.491(19) 37_455 ?
C8A C9A 1.383(11) . ?
C9A C8A 1.384(11) 72 ?
C9A N2A 1.498(14) . ?
N2A N2A 1.355(7) 78_554 ?
N2A N2A 1.355(7) 84_455 ?
N2A C14 1.355(7) 78_554 ?
N2A C14 1.355(7) 84_455 ?

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 Co01 O4 92.83(7) 35_455 42_554 ?
O1 Co01 O4 92.83(7) 35_455 84_455 ?
O1 Co01 N1 177.17(15) 35_455 . ?
O5 Co01 O1 91.38(7) . 35_455 ?
O5 Co01 O1 91.38(7) 72 35_455 ?
O5 Co01 O5 97.36(11) . 72 ?
O5 Co01 O4 175.14(8) . 84_455 ?
O5 Co01 O4 84.97(8) . 42_554 ?
O5 Co01 O4 84.97(8) 72 84_455 ?
O5 Co01 O4 175.14(8) 72 42_554 ?
O5 Co01 N1 86.76(10) 72 . ?
O5 Co01 N1 86.76(10) . . ?
O4 Co01 O4 92.40(11) 42_554 84_455 ?
N1 Co01 O4 89.13(10) . 42_554 ?
N1 Co01 O4 89.13(10) . 84_455 ?
O1 Ti02 O3 95.30(6) . 14_665 ?
O1 Ti02 O3 95.30(6) . 50 ?
O1 Ti02 O3 95.30(6) . . ?
O1 Ti02 O3 95.30(6) . 61_665 ?
O1 Ti02 O2 180.00(11) . . ?
O3 Ti02 O3 89.60(14) . 61_665 ?
O3 Ti02 O3 89.60(14) 50 14_665 ?
O3 Ti02 O3 169.40(13) . 14_665 ?
O3 Ti02 O3 169.40(13) 61_665 50 ?
O3 Ti02 O3 89.42(13) 61_665 14_665 ?
O3 Ti02 O3 89.43(13) . 50 ?
O3 Ti02 O2 84.70(6) . . ?
O3 Ti02 O2 84.70(6) 50 . ?
O3 Ti02 O2 84.70(6) 61_665 . ?
O3 Ti02 O2 84.70(6) 14_665 . ?
Co01 O1 Co01 118.06(15) 32 78_554 ?
Ti02 O1 Co01 120.97(7) . 32 ?
Ti02 O1 Co01 120.97(7) . 78_554 ?
C6 O5 Co01 131.14(18) . . ?
C1 O4 Co01 129.06(16) . 78_554 ?
C1 O3 Ti02 135.56(18) . . ?
C7 N1 Co01 118.4(3) . . ?
C7 N1 Co01 118.3(3) 72 . ?
C7 N1 C7 105.6(7) . 72 ?
C7A N1 Co01 118.6(5) 72 . ?
C7A N1 Co01 118.6(5) . . ?
C7A N1 C7A 119.7(9) . 72 ?
O5 C6 O5 126.9(3) 51_565 . ?
O5 C6 C5 116.53(15) . . ?
O5 C6 C5 116.53(15) 51_565 . ?
C2 C3 H3 119.6 . . ?
C2 C3 H3 119.6 51_565 . ?
C2 C3 C2 120.8(3) 51_565 . ?
C4 C5 C6 120.05(15) . . ?
C4 C5 C6 120.05(15) 51_565 . ?
C4 C5 C4 119.8(3) 51_565 . ?
C5 C4 H4 120.0 . . ?
C2 C4 C5 120.1(2) . . ?
C2 C4 H4 120.0 . . ?
C3 C2 C4 119.6(2) . . ?
C3 C2 C1 119.4(2) . . ?
C4 C2 C1 121.0(2) . . ?
O4 C1 O3 126.0(2) . . ?
O4 C1 C2 119.9(2) . . ?
O3 C1 C2 114.1(2) . . ?
N1 C7 H7 116.6 . . ?
N1 C7 C8 126.8(7) . . ?
C8 C7 H7 116.6 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(9) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C8 116.3(12) 72 . ?
C8 C9 C10 121.8(6) 72 . ?
C8 C9 C10 121.8(6) . . ?
C10 N2 C10 113.6(15) 6_566 . ?
N2 C10 C9 116.3(7) 12_665 . ?
N2 C10 C9 116.3(7) . . ?
N2 C10 N2 126.4(15) 12_665 . ?
N1 C7A H7A 119.6 . . ?
N1 C7A C8A 120.7(9) . . ?
C8A C7A H7A 119.6 . . ?
C7A C8A C8A 119.5(6) . 37_455 ?
C9A C8A C7A 116.7(9) . . ?
C9A C8A C8A 118.9(7) . 37_455 ?
C8A C9A C8A 121.1(12) . 72 ?
C8A C9A N2A 117.6(6) . . ?
C8A C9A N2A 117.6(6) 72 . ?
N2A N2A C9A 116.4(4) 78_554 . ?
N2A N2A C9A 116.4(4) 84_455 . ?
N2A N2A N2A 118.6(3) 84_455 78_554 ?
N2A N2A C14 118.6(3) 84_455 78_554 ?
C14 N2A C9A 116.4(4) 84_455 . ?
C14 N2A C9A 116.4(4) 78_554 . ?
C14 N2A N2A 118.6 84_455 78_554 ?
C14 N2A N2A 0.0 78_554 78_554 ?
C14 N2A N2A 0.0 84_455 84_455 ?
C14 N2A C14 118.6(3) 84_455 78_554 ?

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
Co01 O5 C6 O5 -36.7(5) . . . 51_565 ?
Co01 O5 C6 C5 143.6(2) . . . . ?
Co01 O4 C1 O3 17.0(4) 78_554 . . . ?
Co01 O4 C1 C2 -163.40(19) 78_554 . . . ?
Co01 N1 C7 C8 161.3(7) . . . . ?
Co01 N1 C7A C8A 176.8(7) . . . . ?
Ti02 O3 C1 O4 -20.8(5) . . . . ?
Ti02 O3 C1 C2 159.6(2) . . . . ?
O5 C6 C5 C4 -2.2(5) . . . . ?
O5 C6 C5 C4 178.1(3) 51_565 . . . ?
O5 C6 C5 C4 -178.1(3) . . . 51_565 ?
O5 C6 C5 C4 2.2(5) 51_565 . . 51_565 ?
O3 Ti02 O1 Co01 45.04(7) . . . 78_554 ?
O3 Ti02 O1 Co01 -134.96(7) 14_665 . . 78_554 ?
O3 Ti02 O1 Co01 -45.04(7) 50 . . 32 ?
O3 Ti02 O1 Co01 134.96(7) 61_665 . . 32 ?
O3 Ti02 O1 Co01 45.04(7) 14_665 . . 32 ?
O3 Ti02 O1 Co01 -45.04(7) 61_665 . . 78_554 ?
O3 Ti02 O1 Co01 134.96(7) 50 . . 78_554 ?
O3 Ti02 O1 Co01 -134.96(7) . . . 32 ?
N1 C7 C8 C9 -12.8(15) . . . . ?
N1 C7A C8A C8A 165.0(11) . . . 37_455 ?
N1 C7A C8A C9A 9.9(16) . . . . ?
C6 C5 C4 C2 -176.3(3) . . . . ?
C3 C2 C1 O4 -179.6(3) . . . . ?
C3 C2 C1 O3 0.0(4) . . . . ?
C5 C4 C2 C3 0.9(4) . . . . ?
C5 C4 C2 C1 178.4(3) . . . . ?
C4 C5 C4 C2 -0.4(5) 51_565 . . . ?
C4 C2 C1 O4 2.9(4) . . . . ?
C4 C2 C1 O3 -177.5(3) . . . . ?
C2 C3 C2 C4 -1.3(6) 51_565 . . . ?
C2 C3 C2 C1 -178.9(2) 51_565 . . . ?
C7 N1 C7 C8 26.0(12) 72 . . . ?
C7 C8 C9 C8 -4.8(19) . . . 72 ?
C7 C8 C9 C10 172.3(10) . . . . ?
C8 C9 C10 N2 -173.4(11) . . . 12_665 ?
C8 C9 C10 N2 -3.5(17) . . . . ?
C8 C9 C10 N2 3.5(17) 72 . . 12_665 ?
C8 C9 C10 N2 173.4(11) 72 . . . ?
C10 N2 C10 C9 -169.6(8) 6_566 . . . ?
C10 N2 C10 N2 -0.8(17) 6_566 . . 12_665 ?
C7A N1 C7A C8A -23.5(18) 72 . . . ?
C7A C8A C9A C8A 3(2) . . . 72 ?
C7A C8A C9A N2A 161.0(10) . . . . ?
C8A C8A C9A C8A -152.0(9) 37_455 . . 72 ?
C8A C8A C9A N2A 5.8(18) 37_455 . . . ?
C8A C9A N2A N2A 26.9(16) . . . 84_455 ?
C8A C9A N2A N2A -26.9(16) 72 . . 78_554 ?
C8A C9A N2A N2A -174.5(11) 72 . . 84_455 ?
C8A C9A N2A N2A 174.5(11) . . . 78_554 ?
C8A C9A N2A C14 174.5(11) . . . 78_554 ?
C8A C9A N2A C14 26.9(16) . . . 84_455 ?
C8A C9A N2A C14 -174.5(11) 72 . . 84_455 ?
C8A C9A N2A C14 -26.9(16) 72 . . 78_554 ?

