# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2020

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

data_1
_audit_block_doi                 10.5517/ccdc.csd.cc21xwrm
_database_code_depnum_ccdc_archive 'CCDC 1904601'
loop_
_audit_author_name
_audit_author_address
'Hao Wang'
;Beijing University of Chemical Technology
China
;
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2020-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H20 Co3 N0 O20'
_chemical_formula_weight         733.13

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   'Pbca '

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

_cell_length_a                   18.975(4)
_cell_length_b                   14.660(3)
_cell_length_c                   21.497(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5980(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4449
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      25.26

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2952
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6436
_exptl_absorpt_correction_T_max  0.7027
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30897
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5269
_reflns_number_gt                3785
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-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. 
;

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 0.000 310 124 ' '
2 0.500 0.000 0.500 310 124 ' '
3 0.000 0.500 0.500 310 125 ' '
4 0.500 0.500 1.000 310 124 ' '
_platon_squeeze_details          
;
;

_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)+(0.0973P)²+4.4438P] 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         5269
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1653
_refine_ls_wR_factor_gt          0.1553
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0795(3) 0.5744(4) 0.1224(2) 0.0217(12) Uani 1 1 d . . .
C2 C -0.1578(3) 0.5874(4) 0.1219(2) 0.0187(12) Uani 1 1 d . . .
C3 C -0.1930(3) 0.6206(4) 0.0695(2) 0.0213(12) Uani 1 1 d . . .
H3 H -0.1673 0.6367 0.0343 0.026 Uiso 1 1 calc R . .
C4 C -0.2654(3) 0.6300(4) 0.0691(2) 0.0202(12) Uani 1 1 d . . .
C5 C -0.3034(3) 0.6083(4) 0.1230(2) 0.0209(12) Uani 1 1 d . . .
H5 H -0.3522 0.6141 0.1232 0.025 Uiso 1 1 calc R . .
C6 C -0.2687(3) 0.5782(4) 0.1761(2) 0.0194(12) Uani 1 1 d . . .
C7 C -0.1962(3) 0.5661(4) 0.1756(3) 0.0236(13) Uani 1 1 d . . .
H7 H -0.1733 0.5440 0.2107 0.028 Uiso 1 1 calc R . .
C8 C -0.3047(3) 0.6638(4) 0.0141(3) 0.0263(13) Uani 1 1 d . . .
C9 C 0.1648(3) 0.5909(4) -0.0079(2) 0.0204(12) Uani 1 1 d . . .
C10 C 0.1994(3) 0.6179(4) -0.0685(2) 0.0217(12) Uani 1 1 d . . .
C11 C 0.1588(3) 0.6439(4) -0.1207(2) 0.0239(13) Uani 1 1 d . . .
H11 H 0.1099 0.6444 -0.1183 0.029 Uiso 1 1 calc R . .
C12 C 0.1922(3) 0.6687(4) -0.1751(3) 0.0235(13) Uani 1 1 d . . .
C13 C 0.2649(3) 0.6739(4) -0.1779(3) 0.0264(13) Uani 1 1 d . . .
H13 H 0.2868 0.6912 -0.2148 0.032 Uiso 1 1 calc R . .
C14 C 0.3055(3) 0.6531(4) -0.1254(2) 0.0235(13) Uani 1 1 d . . .
C15 C 0.2718(3) 0.6216(4) -0.0723(2) 0.0217(12) Uani 1 1 d . . .
H15 H 0.2987 0.6026 -0.0385 0.026 Uiso 1 1 calc R . .
C16 C 0.3829(3) 0.6719(5) -0.1263(3) 0.0271(14) Uani 1 1 d . . .
C17 C 0.1513(3) 0.6933(4) -0.2322(3) 0.0298(14) Uani 1 1 d . . .
C20 C 0.1895(3) 0.5613(4) 0.2653(2) 0.0236(13) Uani 1 1 d . . .
Co1 Co 0.03951(4) 0.53951(6) 0.21282(3) 0.0216(2) Uani 1 1 d . . .
Co2 Co 0.20202(4) 0.54298(5) 0.12463(3) 0.0205(2) Uani 1 1 d . . .
Co3 Co 0.06325(4) 0.64830(6) 0.09092(3) 0.0207(2) Uani 1 1 d . . .
O1 O -0.05478(19) 0.5283(3) 0.16705(18) 0.0278(10) Uani 1 1 d . . .
O2 O -0.04275(19) 0.6120(3) 0.08054(16) 0.0254(9) Uani 1 1 d . . .
O3 O -0.2706(2) 0.6989(3) -0.03099(17) 0.0287(10) Uani 1 1 d . . .
O4 O -0.3709(2) 0.6565(4) 0.0153(2) 0.0468(13) Uani 1 1 d . . .
O5 O 0.0852(2) 0.7087(3) -0.2258(2) 0.0385(11) Uani 1 1 d . . .
O6 O 0.1821(3) 0.6984(4) -0.28280(19) 0.0487(13) Uani 1 1 d . . .
O7 O 0.4108(2) 0.7038(3) -0.17525(19) 0.0385(11) Uani 1 1 d . . .
O8 O 0.4163(2) 0.6564(4) -0.0760(2) 0.0491(14) Uani 1 1 d . . .
O9 O 0.2029(2) 0.5477(3) 0.03015(17) 0.0284(10) Uani 1 1 d . . .
O10 O 0.10243(19) 0.6175(3) 0.00204(16) 0.0290(10) Uani 1 1 d . . .
O11 O 0.0448(2) 0.7784(3) 0.0683(2) 0.0390(12) Uani 1 1 d . . .
H11A H 0.0536 0.7863 0.0299 0.058 Uiso 1 1 d R . .
H11B H 0.0018 0.7909 0.0754 0.058 Uiso 1 1 d R . .
O12 O 0.17276(19) 0.6908(3) 0.11798(17) 0.0224(9) Uani 1 1 d . . .
H12A H 0.1978 0.7236 0.0856 0.027 Uiso 1 1 calc R . .
H12B H 0.1752 0.7231 0.1573 0.027 Uiso 1 1 calc R . .
O13 O 0.03005(18) 0.6871(3) 0.18764(17) 0.0245(9) Uani 1 1 d . . .
H13A H 0.0632 0.7264 0.2091 0.029 Uiso 1 1 calc R . .
H13B H -0.0176 0.7109 0.1903 0.029 Uiso 1 1 calc R . .
O14 O 0.3106(2) 0.5675(4) 0.1164(2) 0.0451(13) Uani 1 1 d . . .
H14A H 0.3325 0.5170 0.1178 0.068 Uiso 1 1 d R . .
H14B H 0.3188 0.5935 0.0818 0.068 Uiso 1 1 d R . .
O15 O 0.2178(2) 0.3979(3) 0.12934(18) 0.0365(11) Uani 1 1 d . . .
H15A H 0.2609 0.3870 0.1371 0.055 Uiso 1 1 d R . .
H15C H 0.2067 0.3740 0.0947 0.055 Uiso 1 1 d R . .
O16 O 0.2250(2) 0.5498(3) 0.21632(17) 0.0396(12) Uani 1 1 d . . .
O17 O 0.1242(2) 0.5608(4) 0.26884(18) 0.0381(12) Uani 1 1 d . . .
O18 O 0.0369(2) 0.3950(3) 0.2249(2) 0.0367(11) Uani 1 1 d . . .
H18A H 0.0656 0.3799 0.2535 0.055 Uiso 1 1 d R . .
H18B H -0.0045 0.3789 0.2351 0.055 Uiso 1 1 d R . .
O19 O -0.0192(2) 0.5605(4) 0.29399(19) 0.0431(12) Uani 1 1 d . . .
H19A H -0.0232 0.5103 0.3134 0.065 Uiso 1 1 d R . .
H19B H 0.0019 0.5991 0.3169 0.065 Uiso 1 1 d R . .
O20 O 0.09518(18) 0.5311(3) 0.13150(15) 0.0189(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.263(7) . ?
C1 O2 1.266(7) . ?
C1 C2 1.497(7) . ?
C2 C3 1.397(7) . ?
C2 C7 1.402(7) . ?
C3 C4 1.381(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(7) . ?
C4 C8 1.483(7) . ?
C5 C6 1.391(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(7) . ?
C6 C20 1.508(7) 6_556 ?
C7 H7 0.9300 . ?
C8 O4 1.261(7) . ?
C8 O3 1.273(7) . ?
C9 O9 1.264(7) . ?
C9 O10 1.264(6) . ?
C9 C10 1.510(7) . ?
C10 C15 1.377(7) . ?
C10 C11 1.414(8) . ?
C11 C12 1.379(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(8) . ?
C12 C17 1.497(8) . ?
C13 C14 1.402(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(7) . ?
C14 C16 1.494(7) . ?
C15 H15 0.9300 . ?
C16 O7 1.267(7) . ?
C16 O8 1.274(7) . ?
C17 O6 1.237(7) . ?
C17 O5 1.282(7) . ?
C20 O17 1.241(7) . ?
C20 O16 1.262(7) . ?
C20 C6 1.508(7) 6_656 ?
Co1 O17 2.033(4) . ?
Co1 O20 2.046(3) . ?
Co1 O1 2.048(4) . ?
Co1 O19 2.093(4) . ?
Co1 O18 2.135(5) . ?
Co1 O13 2.238(4) . ?
Co2 O16 2.021(4) . ?
Co2 O9 2.032(4) . ?
Co2 O20 2.040(4) . ?
Co2 O14 2.099(4) . ?
Co2 O15 2.150(5) . ?
Co2 O12 2.241(4) . ?
Co3 O11 1.999(4) . ?
Co3 O20 2.020(4) . ?
Co3 O2 2.093(4) . ?
Co3 O10 2.099(4) . ?
Co3 O13 2.246(4) . ?
Co3 O12 2.246(4) . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8500 . ?
O12 H12A 0.9700 . ?
O12 H12B 0.9700 . ?
O13 H13A 0.9700 . ?
O13 H13B 0.9700 . ?
O14 H14A 0.8500 . ?
O14 H14B 0.8500 . ?
O15 H15A 0.8501 . ?
O15 H15C 0.8499 . ?
O18 H18A 0.8502 . ?
O18 H18B 0.8499 . ?
O19 H19A 0.8500 . ?
O19 H19B 0.8501 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 124.6(5) . . ?
O1 C1 C2 116.3(5) . . ?
O2 C1 C2 119.1(5) . . ?
C3 C2 C7 119.6(5) . . ?
C3 C2 C1 121.7(5) . . ?
C7 C2 C1 118.7(5) . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.0(5) . . ?
C3 C4 C8 122.6(5) . . ?
C5 C4 C8 118.4(5) . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C6 C5 120.3(5) . . ?
C7 C6 C20 120.5(5) . 6_556 ?
C5 C6 C20 119.2(5) . 6_556 ?
C6 C7 C2 119.6(5) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
O4 C8 O3 123.8(5) . . ?
O4 C8 C4 117.1(5) . . ?
O3 C8 C4 119.1(5) . . ?
O9 C9 O10 125.5(5) . . ?
O9 C9 C10 116.1(5) . . ?
O10 C9 C10 118.2(5) . . ?
C15 C10 C11 119.1(5) . . ?
C15 C10 C9 119.7(5) . . ?
C11 C10 C9 121.1(5) . . ?
C12 C11 C10 119.6(5) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.7(5) . . ?
C11 C12 C17 121.4(5) . . ?
C13 C12 C17 117.9(5) . . ?
C12 C13 C14 120.1(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 118.8(5) . . ?
C15 C14 C16 121.7(5) . . ?
C13 C14 C16 119.3(5) . . ?
C10 C15 C14 121.4(5) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
O7 C16 O8 124.2(5) . . ?
O7 C16 C14 119.3(5) . . ?
O8 C16 C14 116.4(5) . . ?
O6 C17 O5 123.1(5) . . ?
O6 C17 C12 119.4(5) . . ?
O5 C17 C12 117.5(5) . . ?
O17 C20 O16 125.6(5) . . ?
O17 C20 C6 118.4(5) . 6_656 ?
O16 C20 C6 116.0(5) . 6_656 ?
O17 Co1 O20 96.15(15) . . ?
O17 Co1 O1 170.96(17) . . ?
O20 Co1 O1 92.05(15) . . ?
O17 Co1 O19 84.52(17) . . ?
O20 Co1 O19 174.81(18) . . ?
O1 Co1 O19 86.97(17) . . ?
O17 Co1 O18 95.67(18) . . ?
O20 Co1 O18 93.19(16) . . ?
O1 Co1 O18 87.65(16) . . ?
O19 Co1 O18 91.86(19) . . ?
O17 Co1 O13 93.33(18) . . ?
O20 Co1 O13 83.86(14) . . ?
O1 Co1 O13 83.74(15) . . ?
O19 Co1 O13 90.96(17) . . ?
O18 Co1 O13 170.79(15) . . ?
O16 Co2 O9 166.20(17) . . ?
O16 Co2 O20 98.51(15) . . ?
O9 Co2 O20 94.80(14) . . ?
O16 Co2 O14 82.08(18) . . ?
O9 Co2 O14 84.35(17) . . ?
O20 Co2 O14 175.00(19) . . ?
O16 Co2 O15 88.43(18) . . ?
O9 Co2 O15 94.55(16) . . ?
O20 Co2 O15 92.88(16) . . ?
O14 Co2 O15 92.11(19) . . ?
O16 Co2 O12 93.91(17) . . ?
O9 Co2 O12 84.59(15) . . ?
O20 Co2 O12 80.85(14) . . ?
O14 Co2 O12 94.15(18) . . ?
O15 Co2 O12 173.57(15) . . ?
O11 Co3 O20 165.69(18) . . ?
O11 Co3 O2 92.80(17) . . ?
O20 Co3 O2 96.77(16) . . ?
O11 Co3 O10 92.62(17) . . ?
O20 Co3 O10 95.98(15) . . ?
O2 Co3 O10 100.88(15) . . ?
O11 Co3 O13 86.23(17) . . ?
O20 Co3 O13 84.24(14) . . ?
O2 Co3 O13 83.89(14) . . ?
O10 Co3 O13 175.16(15) . . ?
O11 Co3 O12 87.71(16) . . ?
O20 Co3 O12 81.17(14) . . ?
O2 Co3 O12 170.92(14) . . ?
O10 Co3 O12 88.15(14) . . ?
O13 Co3 O12 87.11(13) . . ?
C1 O1 Co1 130.3(4) . . ?
C1 O2 Co3 124.4(3) . . ?
C9 O9 Co2 131.3(3) . . ?
C9 O10 Co3 123.5(3) . . ?
Co3 O11 H11A 109.3 . . ?
Co3 O11 H11B 109.3 . . ?
H11A O11 H11B 109.5 . . ?
Co2 O12 Co3 88.72(14) . . ?
Co2 O12 H12A 113.9 . . ?
Co3 O12 H12A 113.9 . . ?
Co2 O12 H12B 113.9 . . ?
Co3 O12 H12B 113.9 . . ?
H12A O12 H12B 111.1 . . ?
Co1 O13 Co3 87.51(14) . . ?
Co1 O13 H13A 114.1 . . ?
Co3 O13 H13A 114.1 . . ?
Co1 O13 H13B 114.1 . . ?
Co3 O13 H13B 114.1 . . ?
H13A O13 H13B 111.2 . . ?
Co2 O14 H14A 109.1 . . ?
Co2 O14 H14B 109.2 . . ?
H14A O14 H14B 109.5 . . ?
Co2 O15 H15A 109.2 . . ?
Co2 O15 H15C 109.4 . . ?
H15A O15 H15C 109.5 . . ?
C20 O16 Co2 134.9(4) . . ?
C20 O17 Co1 138.9(4) . . ?
Co1 O18 H18A 109.4 . . ?
Co1 O18 H18B 109.1 . . ?
H18A O18 H18B 109.5 . . ?
Co1 O19 H19A 109.2 . . ?
Co1 O19 H19B 109.3 . . ?
H19A O19 H19B 109.5 . . ?
Co3 O20 Co2 101.19(16) . . ?
Co3 O20 Co1 99.37(16) . . ?
Co2 O20 Co1 124.73(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -167.0(5) . . . . ?
O2 C1 C2 C3 15.5(8) . . . . ?
O1 C1 C2 C7 13.4(8) . . . . ?
O2 C1 C2 C7 -164.0(5) . . . . ?
C7 C2 C3 C4 -2.2(8) . . . . ?
C1 C2 C3 C4 178.3(5) . . . . ?
C2 C3 C4 C5 1.9(8) . . . . ?
C2 C3 C4 C8 -179.1(5) . . . . ?
C3 C4 C5 C6 0.3(9) . . . . ?
C8 C4 C5 C6 -178.7(5) . . . . ?
C4 C5 C6 C7 -2.4(9) . . . . ?
C4 C5 C6 C20 176.0(5) . . . 6_556 ?
C5 C6 C7 C2 2.2(9) . . . . ?
C20 C6 C7 C2 -176.2(5) 6_556 . . . ?
C3 C2 C7 C6 0.1(8) . . . . ?
C1 C2 C7 C6 179.6(5) . . . . ?
C3 C4 C8 O4 169.4(6) . . . . ?
C5 C4 C8 O4 -11.6(8) . . . . ?
C3 C4 C8 O3 -11.3(9) . . . . ?
C5 C4 C8 O3 167.7(5) . . . . ?
O9 C9 C10 C15 -20.3(8) . . . . ?
O10 C9 C10 C15 155.6(5) . . . . ?
O9 C9 C10 C11 162.9(5) . . . . ?
O10 C9 C10 C11 -21.2(8) . . . . ?
C15 C10 C11 C12 2.7(9) . . . . ?
C9 C10 C11 C12 179.6(5) . . . . ?
C10 C11 C12 C13 -4.1(9) . . . . ?
C10 C11 C12 C17 177.6(6) . . . . ?
C11 C12 C13 C14 0.6(9) . . . . ?
C17 C12 C13 C14 178.9(6) . . . . ?
C12 C13 C14 C15 4.2(9) . . . . ?
C12 C13 C14 C16 -171.2(5) . . . . ?
C11 C10 C15 C14 2.1(9) . . . . ?
C9 C10 C15 C14 -174.7(5) . . . . ?
C13 C14 C15 C10 -5.6(9) . . . . ?
C16 C14 C15 C10 169.7(5) . . . . ?
C15 C14 C16 O7 -177.4(6) . . . . ?
C13 C14 C16 O7 -2.2(9) . . . . ?
C15 C14 C16 O8 0.9(9) . . . . ?
C13 C14 C16 O8 176.2(6) . . . . ?
C11 C12 C17 O6 -166.5(6) . . . . ?
C13 C12 C17 O6 15.2(9) . . . . ?
C11 C12 C17 O5 13.9(9) . . . . ?
C13 C12 C17 O5 -164.5(6) . . . . ?
O2 C1 O1 Co1 30.3(8) . . . . ?
C2 C1 O1 Co1 -147.0(4) . . . . ?
O17 Co1 O1 C1 101.1(12) . . . . ?
O20 Co1 O1 C1 -54.1(5) . . . . ?
O19 Co1 O1 C1 120.9(5) . . . . ?
O18 Co1 O1 C1 -147.2(5) . . . . ?
O13 Co1 O1 C1 29.5(5) . . . . ?
O1 C1 O2 Co3 -23.4(8) . . . . ?
C2 C1 O2 Co3 153.8(4) . . . . ?
O11 Co3 O2 C1 -124.3(5) . . . . ?
O20 Co3 O2 C1 45.0(5) . . . . ?
O10 Co3 O2 C1 142.5(5) . . . . ?
O13 Co3 O2 C1 -38.4(5) . . . . ?
O12 Co3 O2 C1 -31.3(13) . . . . ?
O10 C9 O9 Co2 -25.8(9) . . . . ?
C10 C9 O9 Co2 149.8(4) . . . . ?
O16 Co2 O9 C9 -120.2(8) . . . . ?
O20 Co2 O9 C9 44.4(5) . . . . ?
O14 Co2 O9 C9 -130.6(5) . . . . ?
O15 Co2 O9 C9 137.7(5) . . . . ?
O12 Co2 O9 C9 -35.9(5) . . . . ?
O9 C9 O10 Co3 27.8(8) . . . . ?
C10 C9 O10 Co3 -147.7(4) . . . . ?
O11 Co3 O10 C9 118.0(5) . . . . ?
O20 Co3 O10 C9 -50.5(5) . . . . ?
O2 Co3 O10 C9 -148.6(4) . . . . ?
O13 Co3 O10 C9 42(2) . . . . ?
O12 Co3 O10 C9 30.4(5) . . . . ?
O16 Co2 O12 Co3 -117.94(15) . . . . ?
O9 Co2 O12 Co3 75.82(14) . . . . ?
O20 Co2 O12 Co3 -19.94(12) . . . . ?
O14 Co2 O12 Co3 159.73(15) . . . . ?
O15 Co2 O12 Co3 -6.8(14) . . . . ?
O11 Co3 O12 Co2 -168.91(16) . . . . ?
O20 Co3 O12 Co2 20.13(13) . . . . ?
O2 Co3 O12 Co2 97.7(10) . . . . ?
O10 Co3 O12 Co2 -76.21(15) . . . . ?
O13 Co3 O12 Co2 104.75(14) . . . . ?
O17 Co1 O13 Co3 111.66(14) . . . . ?
O20 Co1 O13 Co3 15.82(13) . . . . ?
O1 Co1 O13 Co3 -76.93(14) . . . . ?
O19 Co1 O13 Co3 -163.78(15) . . . . ?
O18 Co1 O13 Co3 -55.9(10) . . . . ?
O11 Co3 O13 Co1 174.68(15) . . . . ?
O20 Co3 O13 Co1 -16.02(13) . . . . ?
O2 Co3 O13 Co1 81.45(15) . . . . ?
O10 Co3 O13 Co1 -108.9(19) . . . . ?
O12 Co3 O13 Co1 -97.43(14) . . . . ?
O17 C20 O16 Co2 9.6(11) . . . . ?
C6 C20 O16 Co2 -169.5(4) 6_656 . . . ?
O9 Co2 O16 C20 151.9(7) . . . . ?
O20 Co2 O16 C20 -12.6(6) . . . . ?
O14 Co2 O16 C20 162.4(7) . . . . ?
O15 Co2 O16 C20 -105.3(6) . . . . ?
O12 Co2 O16 C20 68.7(6) . . . . ?
O16 C20 O17 Co1 3.5(11) . . . . ?
C6 C20 O17 Co1 -177.4(5) 6_656 . . . ?
O20 Co1 O17 C20 -7.3(7) . . . . ?
O1 Co1 O17 C20 -162.2(10) . . . . ?
O19 Co1 O17 C20 177.9(7) . . . . ?
O18 Co1 O17 C20 86.6(7) . . . . ?
O13 Co1 O17 C20 -91.5(7) . . . . ?
O11 Co3 O20 Co2 -62.1(6) . . . . ?
O2 Co3 O20 Co2 166.26(15) . . . . ?
O10 Co3 O20 Co2 64.52(17) . . . . ?
O13 Co3 O20 Co2 -110.61(16) . . . . ?
O12 Co3 O20 Co2 -22.66(14) . . . . ?
O11 Co3 O20 Co1 66.3(6) . . . . ?
O2 Co3 O20 Co1 -65.33(16) . . . . ?
O10 Co3 O20 Co1 -167.07(15) . . . . ?
O13 Co3 O20 Co1 17.79(14) . . . . ?
O12 Co3 O20 Co1 105.75(16) . . . . ?
O16 Co2 O20 Co3 115.35(19) . . . . ?
O9 Co2 O20 Co3 -60.99(17) . . . . ?
O14 Co2 O20 Co3 19.0(19) . . . . ?
O15 Co2 O20 Co3 -155.81(16) . . . . ?
O12 Co2 O20 Co3 22.73(14) . . . . ?
O16 Co2 O20 Co1 5.5(3) . . . . ?
O9 Co2 O20 Co1 -170.8(2) . . . . ?
O14 Co2 O20 Co1 -90.8(18) . . . . ?
O15 Co2 O20 Co1 94.4(2) . . . . ?
O12 Co2 O20 Co1 -87.1(2) . . . . ?
O17 Co1 O20 Co3 -110.57(19) . . . . ?
O1 Co1 O20 Co3 65.61(17) . . . . ?
O19 Co1 O20 Co3 -13.4(18) . . . . ?
O18 Co1 O20 Co3 153.37(16) . . . . ?
O13 Co1 O20 Co3 -17.87(15) . . . . ?
O17 Co1 O20 Co2 0.1(3) . . . . ?
O1 Co1 O20 Co2 176.3(2) . . . . ?
O19 Co1 O20 Co2 97.3(18) . . . . ?
O18 Co1 O20 Co2 -95.9(2) . . . . ?
O13 Co1 O20 Co2 92.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.135
