# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 2245817'
loop_
_audit_author_name
_audit_author_address
'Dongxu Cui'
;Northeast Normal University
China
;
_audit_update_record             
;
2023-03-02 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2023-03-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H36 Co2 N12 O40 W10'
_chemical_formula_sum            'C40 H36 Co2 N12 O40 W10'
_chemical_formula_weight         3281.17
_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'
W W -0.8490 6.8722 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.665(9)
_cell_length_b                   12.477(11)
_cell_length_c                   15.956(18)
_cell_angle_alpha                105.86(7)
_cell_angle_beta                 106.92(7)
_cell_angle_gamma                103.27(5)
_cell_volume                     1841(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2444
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.71
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.084
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.960
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1474
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1931
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32864
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        20.984
_diffrn_reflns_theta_max         20.984
_diffrn_reflns_theta_min         2.611
_diffrn_ambient_temperature      294.91
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2389
_reflns_number_total             3862
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.978
_refine_diff_density_min         -1.806
_refine_diff_density_rms         0.364
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         3862
_refine_ls_number_restraints     1015
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+136.1846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1504
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H19_$1-H9_$2
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C4 \\sim C6 \\sim C16 \\sim C12 \\sim C14 \\sim C2 \\sim C3 \\sim C5
\\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C13 \\sim C15 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim N1 \\sim N4 \\sim N2 \\sim N3 \\sim N6
\\sim N5 \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim
O8 \\sim O9 \\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim
O16 \\sim O17 \\sim O18 \\sim O19 \\sim O20: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.03
Uanis(O18) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(W2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a :
 N1(N4,C1,C4,C6)
4.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C1(H1), N6(H6), C14(H14), C3(H3), C7(H7), C10(H10), C13(H13),
 C18(H18), C20(H20)
4.c Fitted pentagon refined as free rotating group:
 N3(C16,C12,N6,C14)
4.d Tetrahedral OH refined with riding coordinates:
 O9(H9), O19(H19)
4.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C)
;
_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
W1 W 0.25856(14) 0.45305(12) 0.56372(10) 0.0236(4) Uani 1 1 d . . . . .
W2 W 0.49549(16) 0.46394(13) 0.75489(10) 0.0267(4) Uani 1 1 d . U . . .
W3 W 0.53591(15) 0.68739(12) 0.68414(10) 0.0248(4) Uani 1 1 d . . . . .
W4 W 0.45640(15) 0.29094(12) 0.54683(10) 0.0229(4) Uani 1 1 d . . . . .
W5 W 0.26432(15) 0.47505(13) 0.33200(10) 0.0241(4) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.500000 1.000000 0.0311(18) Uani 1 2 d S T P . .
Co2 Co 0.500000 0.000000 0.500000 0.043(2) Uani 1 2 d S T P . .
O1 O 0.492(2) 0.4831(19) 0.6191(15) 0.026(3) Uani 1 1 d . U . . .
O2 O -0.106(3) 0.145(3) 1.039(2) 0.068(7) Uani 1 1 d . U . . .
O3 O 0.562(2) 0.830(2) 0.7392(14) 0.036(6) Uani 1 1 d . U . . .
O4 O 0.277(2) 0.2990(18) 0.5206(14) 0.025(3) Uani 1 1 d . U . . .
O5 O 0.336(2) 0.6214(18) 0.6230(15) 0.025(3) Uani 1 1 d . U . . .
O6 O 0.266(2) 0.4640(18) 0.4475(14) 0.023(3) Uani 1 1 d . U . . .
O7 O 0.094(2) 0.452(2) 0.2816(16) 0.037(6) Uani 1 1 d . U . . .
O8 O 0.461(2) 0.3063(19) 0.6757(15) 0.031(3) Uani 1 1 d . U . . .
O9 O 0.133(3) 0.176(2) 1.0819(19) 0.069(7) Uani 1 1 d . U . . .
H9 H 0.123386 0.134943 1.113374 0.103 Uiso 1 1 calc DR . . . .
O10 O 0.719(2) 0.6787(19) 0.7067(14) 0.026(3) Uani 1 1 d . U . . .
O11 O 0.431(2) 0.144(2) 0.5125(16) 0.034(3) Uani 1 1 d . U . . .
O12 O 0.305(2) 0.4459(19) 0.6896(15) 0.027(3) Uani 1 1 d . U . . .
O13 O 0.526(2) 0.6334(19) 0.7808(15) 0.031(3) Uani 1 1 d . U . . .
O14 O 0.463(2) 0.3109(19) 0.4370(15) 0.028(3) Uani 1 1 d . U . . .
O15 O 0.495(2) 0.456(2) 0.8621(15) 0.034(3) Uani 1 1 d . U . . .
O16 O 0.683(2) 0.5000(19) 0.7716(14) 0.026(3) Uani 1 1 d . U . . .
O17 O 0.870(3) -0.047(3) 0.818(2) 0.069(7) Uani 1 1 d . U . . .
O18 O 0.089(2) 0.4254(19) 0.5427(15) 0.030(5) Uani 1 1 d . U . . .
O19 O 1.108(2) 0.012(2) 0.858(2) 0.069(7) Uani 1 1 d . U . . .
H19 H 1.099848 -0.033154 0.886455 0.103 Uiso 1 1 calc DR . . . .
O20 O 0.344(2) 0.6425(18) 0.3942(15) 0.024(4) Uani 1 1 d . U . . .
N1 N 0.282(2) 0.477(2) 0.9493(16) 0.040(3) Uani 1 1 d . U . . .
N4 N 0.101(2) 0.505(2) 0.8599(16) 0.041(4) Uani 1 1 d G U . . .
H4 H 0.049991 0.529804 0.821958 0.049 Uiso 1 1 calc R . . . .
C1 C 0.242(2) 0.534(2) 0.8897(16) 0.038(4) Uani 1 1 d G U . . .
H1 H 0.300261 0.583960 0.872418 0.046 Uiso 1 1 calc R . . . .
C4 C 0.054(2) 0.430(2) 0.9011(18) 0.040(4) Uani 1 1 d G U . . .
C6 C 0.166(2) 0.413(2) 0.9564(17) 0.041(3) Uani 1 1 d G U . . .
N2 N 0.499(3) 0.015(3) 0.636(2) 0.045(4) Uani 1 1 d . U . . .
N3 N 0.7077(19) 0.1088(19) 0.5529(17) 0.047(3) Uani 1 1 d . U . . .
C16 C 0.823(3) 0.117(2) 0.6293(17) 0.048(4) Uani 1 1 d G U . . .
C12 C 0.9401(19) 0.210(2) 0.6411(16) 0.048(4) Uani 1 1 d G U . . .
N6 N 0.897(2) 0.2594(18) 0.5720(17) 0.048(4) Uani 1 1 d G U . . .
H6 H 0.948505 0.317042 0.564460 0.058 Uiso 1 1 calc R . . . .
C14 C 0.753(2) 0.197(2) 0.5175(15) 0.044(4) Uani 1 1 d G U . . .
H14 H 0.698493 0.211181 0.467393 0.053 Uiso 1 1 calc R . . . .
N5 N 0.449(3) 0.316(3) 0.989(2) 0.042(4) Uani 1 1 d . U . . .
C2 C 0.424(4) 0.238(4) 1.008(3) 0.047(6) Uani 1 1 d . U . . .
C3 C 0.158(4) 0.343(3) 1.007(3) 0.042(3) Uani 1 1 d . U . . .
H3 H 0.237907 0.340949 1.049270 0.051 Uiso 1 1 calc R . . . .
C5 C 0.965(4) 0.081(4) 0.751(3) 0.051(4) Uani 1 1 d . U . . .
C7 C -0.090(4) 0.284(3) 0.938(3) 0.043(4) Uani 1 1 d . U . . .
H7 H -0.176093 0.236999 0.931984 0.051 Uiso 1 1 calc R . . . .
C8 C 0.021(4) 0.191(3) 1.047(3) 0.044(4) Uani 1 1 d . U . . .
C9 C 0.491(4) 0.053(3) 0.707(3) 0.047(4) Uani 1 1 d . U . . .
C10 C 0.833(4) 0.054(3) 0.687(3) 0.048(3) Uani 1 1 d . U . . .
H10 H 0.755773 -0.003110 0.683940 0.058 Uiso 1 1 calc R . . . .
C11 C 0.030(4) 0.276(3) 0.993(3) 0.042(4) Uani 1 1 d . U . . .
C13 C -0.081(4) 0.362(3) 0.891(3) 0.041(4) Uani 1 1 d . U . . .
H13 H -0.161322 0.369202 0.853635 0.050 Uiso 1 1 calc R . . . .
C15 C 0.981(4) 0.015(4) 0.813(3) 0.051(4) Uani 1 1 d . U . . .
C17 C 0.400(4) 0.127(3) 1.022(3) 0.062(10) Uani 1 1 d . U . . .
H17A H 0.331878 0.065316 0.965344 0.093 Uiso 1 1 calc GR . . . .
H17B H 0.367165 0.132553 1.072320 0.093 Uiso 1 1 calc GR . . . .
H17C H 0.485514 0.110117 1.037794 0.093 Uiso 1 1 calc GR . . . .
C18 C 1.070(4) 0.237(4) 0.709(3) 0.049(4) Uani 1 1 d . U . . .
H18 H 1.147751 0.298141 0.718868 0.059 Uiso 1 1 calc R . . . .
C19 C 0.478(5) 0.093(4) 0.800(3) 0.075(9) Uani 1 1 d . U . . .
H19A H 0.382798 0.084296 0.790667 0.112 Uiso 1 1 calc GR . . . .
H19B H 0.535100 0.174108 0.834700 0.112 Uiso 1 1 calc GR . . . .
H19C H 0.508116 0.045108 0.834514 0.112 Uiso 1 1 calc GR . . . .
C20 C 1.074(4) 0.162(3) 0.762(3) 0.051(4) Uani 1 1 d . U . . .
H20 H 1.159506 0.172195 0.806117 0.061 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
W1 O1 2.28(2) . ?
W1 O4 1.93(2) . ?
W1 O5 1.91(2) . ?
W1 O6 1.92(2) . ?
W1 O12 1.96(2) . ?
W1 O18 1.67(2) . ?
W2 O1 2.23(2) . ?
W2 O8 1.91(2) . ?
W2 O12 1.92(2) . ?
W2 O13 1.97(2) . ?
W2 O15 1.74(2) . ?
W2 O16 1.87(2) . ?
W3 O1 2.35(2) . ?
W3 O3 1.67(2) . ?
W3 O5 1.93(2) . ?
W3 O10 1.91(2) . ?
W3 O13 1.86(2) . ?
W3 O14 1.94(2) 2_666 ?
W4 O1 2.25(2) . ?
W4 O4 1.87(2) . ?
W4 O8 2.00(2) . ?
W4 O11 1.69(2) . ?
W4 O14 1.85(2) . ?
W4 O20 1.93(2) 2_666 ?
W5 O1 2.37(2) 2_666 ?
W5 O6 1.88(2) . ?
W5 O7 1.68(2) . ?
W5 O10 1.91(2) 2_666 ?
W5 O16 1.97(2) 2_666 ?
W5 O20 1.91(2) . ?
Co1 O15 2.10(2) . ?
Co1 O15 2.10(2) 2_667 ?
Co1 N1 2.14(2) . ?
Co1 N1 2.14(2) 2_667 ?
Co1 N5 2.18(3) 2_667 ?
Co1 N5 2.18(3) . ?
Co2 O11 2.08(2) . ?
Co2 O11 2.08(2) 2_656 ?
Co2 N2 2.13(3) 2_656 ?
Co2 N2 2.13(3) . ?
Co2 N3 2.090(17) . ?
Co2 N3 2.090(17) 2_656 ?
O2 C8 1.30(4) . ?
O9 H9 0.8200 . ?
O9 C8 1.24(4) . ?
O17 C15 1.29(5) . ?
O19 H19 0.8200 . ?
O19 C15 1.35(4) . ?
N1 C1 1.367(16) . ?
N1 C6 1.367(16) . ?
N4 H4 0.8600 . ?
N4 C1 1.367(16) . ?
N4 C4 1.366(16) . ?
C1 H1 0.9300 . ?
C4 C6 1.367(16) . ?
C4 C13 1.43(4) . ?
C6 C3 1.34(4) . ?
N2 C9 1.13(4) . ?
N3 C16 1.4200 . ?
N3 C14 1.4200 . ?
C16 C12 1.4200 . ?
C16 C10 1.37(4) . ?
C12 N6 1.4200 . ?
C12 C18 1.39(4) . ?
N6 H6 0.8600 . ?
N6 C14 1.4200 . ?
C14 H14 0.9300 . ?
N5 C2 1.09(4) . ?
C2 C17 1.43(5) . ?
C3 H3 0.9300 . ?
C3 C11 1.35(5) . ?
C5 C10 1.38(5) . ?
C5 C15 1.45(6) . ?
C5 C20 1.29(5) . ?
C7 H7 0.9300 . ?
C7 C11 1.37(5) . ?
C7 C13 1.38(5) . ?
C8 C11 1.53(5) . ?
C9 C19 1.50(5) . ?
C10 H10 0.9300 . ?
C13 H13 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C20 1.42(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 W1 O1 73.9(8) . . ?
O4 W1 O12 88.0(9) . . ?
O5 W1 O1 78.1(8) . . ?
O5 W1 O4 151.8(9) . . ?
O5 W1 O6 90.2(9) . . ?
O5 W1 O12 87.7(9) . . ?
O6 W1 O1 89.9(8) . . ?
O6 W1 O4 86.4(8) . . ?
O6 W1 O12 163.9(9) . . ?
O12 W1 O1 74.1(8) . . ?
O18 W1 O1 168.5(9) . . ?
O18 W1 O4 104.9(10) . . ?
O18 W1 O5 103.3(10) . . ?
O18 W1 O6 101.5(10) . . ?
O18 W1 O12 94.4(10) . . ?
O8 W2 O1 77.0(8) . . ?
O8 W2 O12 88.8(9) . . ?
O8 W2 O13 153.4(9) . . ?
O12 W2 O1 75.9(8) . . ?
O12 W2 O13 83.8(9) . . ?
O13 W2 O1 76.4(8) . . ?
O15 W2 O1 176.6(9) . . ?
O15 W2 O8 105.9(10) . . ?
O15 W2 O12 102.2(9) . . ?
O15 W2 O13 100.6(10) . . ?
O15 W2 O16 103.5(10) . . ?
O16 W2 O1 78.2(8) . . ?
O16 W2 O8 89.3(9) . . ?
O16 W2 O12 153.8(8) . . ?
O16 W2 O13 86.4(9) . . ?
O3 W3 O1 173.9(9) . . ?
O3 W3 O5 102.3(10) . . ?
O3 W3 O10 104.6(10) . . ?
O3 W3 O13 98.7(10) . . ?
O3 W3 O14 100.3(10) . 2_666 ?
O5 W3 O1 76.1(8) . . ?
O5 W3 O14 86.5(9) . 2_666 ?
O10 W3 O1 77.6(8) . . ?
O10 W3 O5 152.7(9) . . ?
O10 W3 O14 84.5(9) . 2_666 ?
O13 W3 O1 75.5(8) . . ?
O13 W3 O5 89.6(9) . . ?
O13 W3 O10 90.6(9) . . ?
O13 W3 O14 161.1(9) . 2_666 ?
O14 W3 O1 85.6(8) 2_666 . ?
O4 W4 O1 76.0(8) . . ?
O4 W4 O8 85.9(9) . . ?
O4 W4 O20 153.5(9) . 2_666 ?
O8 W4 O1 75.0(8) . . ?
O11 W4 O1 169.0(9) . . ?
O11 W4 O4 104.0(10) . . ?
O11 W4 O8 93.9(10) . . ?
O11 W4 O14 98.0(10) . . ?
O11 W4 O20 101.6(10) . 2_666 ?
O14 W4 O1 93.0(8) . . ?
O14 W4 O4 92.6(9) . . ?
O14 W4 O8 168.0(9) . . ?
O14 W4 O20 90.4(9) . 2_666 ?
O20 W4 O1 77.6(8) 2_666 . ?
O20 W4 O8 85.7(9) 2_666 . ?
O6 W5 O1 91.7(8) . 2_666 ?
O6 W5 O10 90.1(9) . 2_666 ?
O6 W5 O16 164.6(9) . 2_666 ?
O6 W5 O20 88.4(9) . . ?
O7 W5 O1 170.0(9) . 2_666 ?
O7 W5 O6 98.1(10) . . ?
O7 W5 O10 104.9(10) . 2_666 ?
O7 W5 O16 97.2(10) . 2_666 ?
O7 W5 O20 103.4(10) . . ?
O10 W5 O1 76.9(8) 2_666 2_666 ?
O10 W5 O16 88.0(9) 2_666 2_666 ?
O16 W5 O1 73.0(8) 2_666 2_666 ?
O20 W5 O1 74.8(8) . 2_666 ?
O20 W5 O10 151.6(9) . 2_666 ?
O20 W5 O16 86.0(9) . 2_666 ?
O15 Co1 O15 180.0 2_667 . ?
O15 Co1 N1 89.7(9) . 2_667 ?
O15 Co1 N1 90.3(9) 2_667 2_667 ?
O15 Co1 N1 89.7(9) 2_667 . ?
O15 Co1 N1 90.3(9) . . ?
O15 Co1 N5 92.3(10) 2_667 2_667 ?
O15 Co1 N5 92.3(10) . . ?
O15 Co1 N5 87.7(10) 2_667 . ?
O15 Co1 N5 87.7(10) . 2_667 ?
N1 Co1 N1 180.0 . 2_667 ?
N1 Co1 N5 89.7(10) 2_667 2_667 ?
N1 Co1 N5 89.7(10) . . ?
N1 Co1 N5 90.3(10) . 2_667 ?
N1 Co1 N5 90.3(10) 2_667 . ?
N5 Co1 N5 180.0 2_667 . ?
O11 Co2 O11 180.0 . 2_656 ?
O11 Co2 N2 87.4(11) . . ?
O11 Co2 N2 87.4(11) 2_656 2_656 ?
O11 Co2 N2 92.6(11) 2_656 . ?
O11 Co2 N2 92.6(11) . 2_656 ?
O11 Co2 N3 91.9(9) 2_656 2_656 ?
O11 Co2 N3 91.9(9) . . ?
O11 Co2 N3 88.1(9) 2_656 . ?
O11 Co2 N3 88.1(9) . 2_656 ?
N2 Co2 N2 180.0 . 2_656 ?
N3 Co2 N2 86.5(11) . 2_656 ?
N3 Co2 N2 93.5(11) . . ?
N3 Co2 N2 86.5(11) 2_656 . ?
N3 Co2 N2 93.5(11) 2_656 2_656 ?
N3 Co2 N3 180.0 2_656 . ?
W1 O1 W3 89.6(8) . . ?
W1 O1 W5 174.7(10) . 2_666 ?
W2 O1 W1 93.6(8) . . ?
W2 O1 W3 91.0(8) . . ?
W2 O1 W4 93.9(8) . . ?
W2 O1 W5 91.0(8) . 2_666 ?
W3 O1 W5 87.9(7) . 2_666 ?
W4 O1 W1 92.0(8) . . ?
W4 O1 W3 174.7(10) . . ?
W4 O1 W5 90.2(8) . 2_666 ?
W4 O4 W1 117.9(11) . . ?
W1 O5 W3 116.3(11) . . ?
W5 O6 W1 177.0(12) . . ?
W2 O8 W4 113.9(11) . . ?
C8 O9 H9 109.5 . . ?
W3 O10 W5 117.6(11) . 2_666 ?
W4 O11 Co2 153.0(13) . . ?
W2 O12 W1 116.3(10) . . ?
W3 O13 W2 117.0(11) . . ?
W4 O14 W3 173.5(13) . 2_666 ?
W2 O15 Co1 162.7(13) . . ?
W2 O16 W5 117.8(11) . 2_666 ?
C15 O19 H19 109.5 . . ?
W5 O20 W4 117.1(11) . 2_666 ?
C1 N1 Co1 115.5(13) . . ?
C1 N1 C6 108.0 . . ?
C6 N1 Co1 136.4(13) . . ?
C1 N4 H4 126.0 . . ?
C4 N4 H4 126.0 . . ?
C4 N4 C1 108.0 . . ?
N1 C1 H1 126.0 . . ?
N4 C1 N1 108.0 . . ?
N4 C1 H1 126.0 . . ?
N4 C4 C6 108.0 . . ?
N4 C4 C13 134(2) . . ?
C6 C4 C13 117(2) . . ?
C4 C6 N1 108.0 . . ?
C3 C6 N1 128(2) . . ?
C3 C6 C4 124(2) . . ?
C9 N2 Co2 160(3) . . ?
C16 N3 Co2 129.7(14) . . ?
C16 N3 C14 108.0 . . ?
C14 N3 Co2 122.2(14) . . ?
N3 C16 C12 108.0 . . ?
C10 C16 N3 131(2) . . ?
C10 C16 C12 121(2) . . ?
C16 C12 N6 108.0 . . ?
C18 C12 C16 121(2) . . ?
C18 C12 N6 131(2) . . ?
C12 N6 H6 126.0 . . ?
C14 N6 C12 108.0 . . ?
C14 N6 H6 126.0 . . ?
N3 C14 H14 126.0 . . ?
N6 C14 N3 108.0 . . ?
N6 C14 H14 126.0 . . ?
C2 N5 Co1 161(3) . . ?
N5 C2 C17 172(5) . . ?
C6 C3 H3 121.4 . . ?
C6 C3 C11 117(4) . . ?
C11 C3 H3 121.4 . . ?
C10 C5 C15 117(4) . . ?
C20 C5 C10 126(4) . . ?
C20 C5 C15 118(4) . . ?
C11 C7 H7 120.5 . . ?
C11 C7 C13 119(4) . . ?
C13 C7 H7 120.5 . . ?
O2 C8 C11 111(4) . . ?
O9 C8 O2 135(4) . . ?
O9 C8 C11 114(4) . . ?
N2 C9 C19 175(4) . . ?
C16 C10 C5 115(4) . . ?
C16 C10 H10 122.7 . . ?
C5 C10 H10 122.7 . . ?
C3 C11 C7 123(4) . . ?
C3 C11 C8 117(4) . . ?
C7 C11 C8 119(4) . . ?
C4 C13 H13 120.7 . . ?
C7 C13 C4 119(3) . . ?
C7 C13 H13 120.7 . . ?
O17 C15 O19 122(4) . . ?
O17 C15 C5 118(4) . . ?
O19 C15 C5 120(4) . . ?
C2 C17 H17A 109.5 . . ?
C2 C17 H17B 109.5 . . ?
C2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18 122.9 . . ?
C12 C18 C20 114(3) . . ?
C20 C18 H18 122.9 . . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C20 C18 123(4) . . ?
C5 C20 H20 118.7 . . ?
C18 C20 H20 118.7 . . ?

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
Co1 N1 C1 N4 176.6(17) . . . . ?
Co1 N1 C6 C4 -175(2) . . . . ?
Co1 N1 C6 C3 4(4) . . . . ?
Co2 N3 C16 C12 -176(2) . . . . ?
Co2 N3 C16 C10 3(4) . . . . ?
Co2 N3 C14 N6 176.5(19) . . . . ?
O1 W2 O16 W5 -0.4(11) . . . 2_666 ?
O1 W3 O13 W2 2.0(10) . . . . ?
O1 W4 O4 W1 3.8(10) . . . . ?
O1 W4 O11 Co2 -85(6) . . . . ?
O2 C8 C11 C3 170(3) . . . . ?
O2 C8 C11 C7 -7(5) . . . . ?
O3 W3 O13 W2 -179.8(12) . . . . ?
O4 W4 O11 Co2 -174(3) . . . . ?
O5 W3 O13 W2 77.7(12) . . . . ?
O8 W2 O15 Co1 -175(4) . . . . ?
O8 W2 O16 W5 76.5(12) . . . 2_666 ?
O8 W4 O4 W1 79.4(12) . . . . ?
O8 W4 O11 Co2 -87(3) . . . . ?
O9 C8 C11 C3 -14(5) . . . . ?
O9 C8 C11 C7 169(4) . . . . ?
O10 W3 O13 W2 -75.0(12) . . . . ?
O11 W4 O4 W1 172.5(11) . . . . ?
O12 W2 O15 Co1 -83(4) . . . . ?
O12 W2 O16 W5 -9(3) . . . 2_666 ?
O13 W2 O15 Co1 3(5) . . . . ?
O13 W2 O16 W5 -77.2(12) . . . 2_666 ?
O14 W3 O13 W2 0(4) 2_666 . . . ?
O14 W4 O4 W1 -88.6(12) . . . . ?
O14 W4 O11 Co2 92(3) . . . . ?
O15 W2 O16 W5 -177.3(12) . . . 2_666 ?
O16 W2 O15 Co1 92(4) . . . . ?
O20 W4 O4 W1 8(3) 2_666 . . . ?
O20 W4 O11 Co2 0(3) 2_666 . . . ?
N1 C6 C3 C11 -171(3) . . . . ?
N4 C4 C6 N1 0.0 . . . . ?
N4 C4 C6 C3 -179(3) . . . . ?
N4 C4 C13 C7 173(3) . . . . ?
C1 N1 C6 C4 0.0 . . . . ?
C1 N1 C6 C3 179(3) . . . . ?
C1 N4 C4 C6 0.0 . . . . ?
C1 N4 C4 C13 -173(3) . . . . ?
C4 N4 C1 N1 0.0 . . . . ?
C4 C6 C3 C11 8(5) . . . . ?
C6 N1 C1 N4 0.0 . . . . ?
C6 C4 C13 C7 1(4) . . . . ?
C6 C3 C11 C7 -6(6) . . . . ?
C6 C3 C11 C8 177(3) . . . . ?
N3 C16 C12 N6 0.0 . . . . ?
N3 C16 C12 C18 -178(3) . . . . ?
N3 C16 C10 C5 176(3) . . . . ?
C16 N3 C14 N6 0.0 . . . . ?
C16 C12 N6 C14 0.0 . . . . ?
C16 C12 C18 C20 1(4) . . . . ?
C12 C16 C10 C5 -6(5) . . . . ?
C12 N6 C14 N3 0.0 . . . . ?
C12 C18 C20 C5 -3(6) . . . . ?
N6 C12 C18 C20 -176(3) . . . . ?
C14 N3 C16 C12 0.0 . . . . ?
C14 N3 C16 C10 179(4) . . . . ?
C10 C16 C12 N6 -179(3) . . . . ?
C10 C16 C12 C18 3(4) . . . . ?
C10 C5 C15 O17 -12(6) . . . . ?
C10 C5 C15 O19 162(4) . . . . ?
C10 C5 C20 C18 1(7) . . . . ?
C11 C7 C13 C4 1(5) . . . . ?
C13 C4 C6 N1 174(3) . . . . ?
C13 C4 C6 C3 -5(3) . . . . ?
C13 C7 C11 C3 2(6) . . . . ?
C13 C7 C11 C8 179(3) . . . . ?
C15 C5 C10 C16 -180(3) . . . . ?
C15 C5 C20 C18 -176(4) . . . . ?
C18 C12 N6 C14 178(4) . . . . ?
C20 C5 C10 C16 4(6) . . . . ?
C20 C5 C15 O17 165(4) . . . . ?
C20 C5 C15 O19 -21(6) . . . . ?

_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 0.500 258 105 ' '

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_1_sq                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The quality of the crystal affected the data resolution and the high 
data angle were dominated by noise.
;
_vrf_RINTA01_1_sq                
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The quality of the crystal affected the data resolution and the high 
data angle were dominated by noise.
;
_vrf_PLAT342_1_sq                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.05563 Ang.  
RESPONSE:The carbon atoms of C-C bonds in the structure don't have large disorder. Considering the relativ ely large R(int) of the dataset, the alert is most likely 
caused by poor data quality.
;
_vrf_PLAT973_1_sq                
;
PROBLEM: Check Calcd Positive Resid. Density on        W2       1.77 eA-3  
RESPONSE: Considering the relativ ely large R(int) of the dataset, the alert is
 most likely caused by poor data quality.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_111_sq
_database_code_depnum_ccdc_archive 'CCDC 2245818'
loop_
_audit_author_name
_audit_author_address
'Dongxu Cui'
;Northeast Normal University
China
;
_audit_update_record             
;
2023-03-02 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2021-12-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 Co2 N5 O22 W5'
_chemical_formula_sum            'C22 H18 Co2 N5 O22 W5'
_chemical_formula_weight         1741.52
_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'
W W -0.8490 6.8722 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.2920(16)
_cell_length_b                   12.7209(15)
_cell_length_c                   24.794(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.725(4)
_cell_angle_gamma                90
_cell_volume                     4466.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.620
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3140
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67961
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.170
_diffrn_reflns_theta_max         25.170
_diffrn_reflns_theta_min         2.236
_diffrn_ambient_temperature      297.16
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5763
_reflns_number_total             7963
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.942
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.240
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         7963
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.024
_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)+(0.0104P)²+81.1976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0910
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C014(H014), C018(H018), C01B(H01B), C01E(H01E), C01F(H01F), C01G(H01G),
 C01H(H01H), C01J(H01J), C01K(H01K), C01L(H01L), C01O(H01O), C3(H3)
3.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C9(H9A,H9B,H9C)
;
_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
W001 W 0.50257(3) -0.19003(3) 0.43653(2) 0.01993(11) Uani 1 1 d . . . . .
W002 W 0.62471(3) 0.01666(4) 0.41314(2) 0.02457(12) Uani 1 1 d . . . . .
W003 W 0.58627(3) -0.18521(4) 0.56504(2) 0.02456(12) Uani 1 1 d . . . . .
W004 W 0.70867(3) 0.02295(4) 0.54238(2) 0.02545(12) Uani 1 1 d . . . . .
W005 W 0.73075(4) -0.19184(4) 0.47198(2) 0.02877(13) Uani 1 1 d . . . . .
Co06 Co 0.43149(10) -0.38648(11) 0.33232(6) 0.0172(3) Uani 1 1 d . . . . .
Co07 Co 0.53939(11) -0.58357(11) 0.26261(6) 0.0216(3) Uani 1 1 d . . . . .
O008 O 0.6052(5) -0.0875(5) 0.4881(3) 0.0218(17) Uani 1 1 d . . . . .
O009 O 0.4807(5) -0.0981(6) 0.5738(3) 0.0260(18) Uani 1 1 d . . . . .
O00A O 0.5944(5) 0.1038(6) 0.5506(3) 0.0246(18) Uani 1 1 d . . . . .
O00B O 0.6996(6) 0.0864(6) 0.4718(3) 0.0269(19) Uani 1 1 d . . . . .
O00C O 0.5407(5) -0.0916(6) 0.3849(3) 0.0243(18) Uani 1 1 d . . . . .
O00D O 0.6691(5) -0.0740(6) 0.5937(3) 0.0258(18) Uani 1 1 d . . . . .
O00E O 0.5090(5) -0.2530(6) 0.5069(3) 0.0249(18) Uani 1 1 d . . . . .
O00F O 0.4082(5) -0.5117(6) 0.2753(3) 0.0242(17) Uani 1 1 d . . . . .
O00G O 0.7250(6) -0.0873(6) 0.4170(3) 0.0287(19) Uani 1 1 d . . . . .
O00H O 0.6934(6) -0.2491(6) 0.5381(3) 0.0301(19) Uani 1 1 d . . . . .
O00I O 0.6271(6) -0.2584(6) 0.4327(3) 0.0303(19) Uani 1 1 d . . . . .
O00J O 0.7907(5) -0.0789(6) 0.5200(3) 0.031(2) Uani 1 1 d . . . . .
O00K O 0.4387(5) -0.2827(5) 0.3970(3) 0.0238(18) Uani 1 1 d . . . . .
O00L O 0.3058(5) -0.4922(6) 0.3334(3) 0.0265(18) Uani 1 1 d . . . . .
O00M O 0.5883(6) -0.5898(6) 0.3458(3) 0.0299(19) Uani 1 1 d . . . . .
O00N O 0.5403(6) -0.3160(6) 0.3035(3) 0.035(2) Uani 1 1 d . . . . .
O00O O 0.5013(6) -0.4810(7) 0.3890(3) 0.033(2) Uani 1 1 d . . . . .
O00P O 0.8256(6) -0.2669(7) 0.4618(4) 0.041(2) Uani 1 1 d . . . . .
O00Q O 0.5947(6) -0.4395(6) 0.2521(4) 0.036(2) Uani 1 1 d . . . . .
O00R O 0.6505(7) 0.0791(7) 0.3563(3) 0.040(2) Uani 1 1 d . . . . .
O00S O 0.5838(7) -0.2675(7) 0.6187(3) 0.043(2) Uani 1 1 d . . . . .
O00T O 0.7877(6) 0.1019(6) 0.5800(3) 0.035(2) Uani 1 1 d . . . . .
N00W N 0.1619(7) -0.7800(7) 0.2123(4) 0.026(2) Uani 1 1 d . . . . .
N00X N 0.4805(8) -0.7343(8) 0.2664(4) 0.036(3) Uani 1 1 d . . . . .
N00Y N 0.8297(7) -0.1562(7) 0.2474(4) 0.029(2) Uani 1 1 d . . . . .
C00Z C 0.5675(9) -0.5449(9) 0.3869(5) 0.029(3) Uani 1 1 d . . . . .
N010 N 0.7315(8) -0.6088(10) 0.5366(5) 0.050(3) Uani 1 1 d . . . . .
C011 C 0.6744(8) -0.2786(9) 0.2633(5) 0.023(3) Uani 1 1 d . . . . .
C012 C 0.3327(8) -0.5404(9) 0.2946(5) 0.026(3) Uani 1 1 d . . . . .
C014 C 0.7746(9) -0.1323(9) 0.2860(5) 0.032(3) Uani 1 1 d . . . . .
H014 H 0.789552 -0.073433 0.307703 0.039 Uiso 1 1 calc R . . . .
C015 C 0.2743(8) -0.6269(9) 0.2668(4) 0.025(3) Uani 1 1 d . . . . .
C016 C 0.5958(8) -0.3512(9) 0.2743(5) 0.027(3) Uani 1 1 d . . . . .
C018 C 0.6975(9) -0.1914(9) 0.2945(5) 0.032(3) Uani 1 1 d . . . . .
H018 H 0.661135 -0.172145 0.321275 0.039 Uiso 1 1 calc R . . . .
N01A N 0.5031(8) -0.5848(9) 0.1751(5) 0.044(3) Uani 1 1 d . . . . .
C01B C 0.2157(8) -0.7163(10) 0.1865(5) 0.032(3) Uani 1 1 d . . . . .
H01B H 0.214244 -0.724429 0.149126 0.038 Uiso 1 1 calc R . . . .
C01D C 0.6228(9) -0.5707(9) 0.4402(5) 0.027(3) Uani 1 1 d . . . . .
C01E C 0.7284(8) -0.3016(10) 0.2224(5) 0.032(3) Uani 1 1 d . . . . .
H01E H 0.713262 -0.358541 0.199343 0.038 Uiso 1 1 calc R . . . .
C01F C 0.6807(10) -0.6580(11) 0.4474(6) 0.046(4) Uani 1 1 d . . . . .
H01F H 0.682860 -0.705102 0.418892 0.055 Uiso 1 1 calc R . . . .
C01G C 0.7350(11) -0.6753(12) 0.4965(6) 0.054(4) Uani 1 1 d . . . . .
H01G H 0.774122 -0.733871 0.501314 0.065 Uiso 1 1 calc R . . . .
C01H C 0.2723(9) -0.6405(10) 0.2119(5) 0.036(3) Uani 1 1 d . . . . .
H01H H 0.309104 -0.598639 0.192285 0.043 Uiso 1 1 calc R . . . .
C01J C 0.8049(9) -0.2389(10) 0.2165(5) 0.035(3) Uani 1 1 d . . . . .
H01J H 0.841219 -0.255769 0.189320 0.042 Uiso 1 1 calc R . . . .
C01K C 0.6198(9) -0.5029(10) 0.4838(5) 0.033(3) Uani 1 1 d . . . . .
H01K H 0.580988 -0.443900 0.480311 0.040 Uiso 1 1 calc R . . . .
C01L C 0.1666(10) -0.7657(10) 0.2662(5) 0.038(3) Uani 1 1 d . . . . .
H01L H 0.130208 -0.809295 0.285196 0.045 Uiso 1 1 calc R . . . .
C01O C 0.6750(10) -0.5243(13) 0.5322(5) 0.049(4) Uani 1 1 d . . . . .
H01O H 0.673252 -0.480209 0.561966 0.059 Uiso 1 1 calc R . . . .
C01P C 0.4533(10) -0.8191(13) 0.2712(5) 0.044(4) Uani 1 1 d . . . . .
C3 C 0.2214(9) -0.6911(11) 0.2951(5) 0.036(3) Uani 1 1 d . . . . .
H3 H 0.222659 -0.684321 0.332521 0.043 Uiso 1 1 calc R . . . .
C10 C 0.5061(11) -0.5821(17) 0.1299(6) 0.070(6) Uani 1 1 d . . . . .
C15 C 0.5114(16) -0.581(2) 0.0715(8) 0.118(8) Uani 1 1 d . U . . .
H15A H 0.560206 -0.533357 0.064024 0.177 Uiso 1 1 calc GR . . . .
H15B H 0.451973 -0.558367 0.052301 0.177 Uiso 1 1 calc GR . . . .
H15C H 0.525569 -0.650361 0.059694 0.177 Uiso 1 1 calc GR . . . .
C9 C 0.4186(14) -0.9266(13) 0.2753(8) 0.087(7) Uani 1 1 d . . . . .
H9A H 0.371316 -0.927886 0.299348 0.130 Uiso 1 1 calc GR . . . .
H9B H 0.470069 -0.971658 0.289346 0.130 Uiso 1 1 calc GR . . . .
H9C H 0.391739 -0.950760 0.239906 0.130 Uiso 1 1 calc GR . . . .


_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
W001 O008 2.232(7) . ?
W001 O00A 1.829(7) 3_656 ?
W001 O00C 1.921(7) . ?
W001 O00E 1.911(7) . ?
W001 O00I 1.995(8) . ?
W001 O00K 1.715(7) . ?
W002 O008 2.330(7) . ?
W002 O009 1.892(8) 3_656 ?
W002 O00B 1.904(8) . ?
W002 O00C 1.898(8) . ?
W002 O00G 1.943(8) . ?
W002 O00R 1.702(8) . ?
W003 O008 2.323(7) . ?
W003 O009 1.907(8) . ?
W003 O00D 1.918(8) . ?
W003 O00E 1.900(7) . ?
W003 O00H 1.930(8) . ?
W003 O00S 1.698(8) . ?
W004 O008 2.332(7) . ?
W004 O00A 1.964(7) . ?
W004 O00B 1.916(8) . ?
W004 O00D 1.911(8) . ?
W004 O00J 1.880(8) . ?
W004 O00T 1.695(8) . ?
W005 O008 2.309(7) . ?
W005 O00G 1.899(8) . ?
W005 O00H 1.933(8) . ?
W005 O00I 1.864(8) . ?
W005 O00J 1.986(8) . ?
W005 O00P 1.704(8) . ?
Co06 O00F 2.126(7) . ?
Co06 O00K 2.069(7) . ?
Co06 O00L 2.246(8) . ?
Co06 O00N 2.008(8) . ?
Co06 O00O 2.011(8) . ?
Co06 N00W 2.108(9) 2 ?
Co06 C012 2.520(11) . ?
Co07 O00F 2.147(7) . ?
Co07 O00M 2.089(8) . ?
Co07 O00Q 2.027(8) . ?
Co07 N00X 2.101(10) . ?
Co07 N00Y 2.131(9) 2_645 ?
Co07 N01A 2.163(12) . ?
O009 W002 1.892(8) 3_656 ?
O00A W001 1.829(7) 3_656 ?
O00F C012 1.291(13) . ?
O00L C012 1.245(13) . ?
O00M C00Z 1.237(14) . ?
O00N C016 1.228(13) . ?
O00O C00Z 1.254(14) . ?
O00Q C016 1.250(13) . ?
N00W Co06 2.108(9) 2_545 ?
N00W C01B 1.337(14) . ?
N00W C01L 1.342(15) . ?
N00X C01P 1.158(17) . ?
N00Y Co07 2.130(9) 2_655 ?
N00Y C014 1.353(14) . ?
N00Y C01J 1.321(14) . ?
C00Z C01D 1.484(16) . ?
N010 C01G 1.312(19) . ?
N010 C01O 1.340(19) . ?
C011 C016 1.508(15) . ?
C011 C018 1.367(15) . ?
C011 C01E 1.385(15) . ?
C012 C015 1.492(15) . ?
C014 C018 1.373(16) . ?
C015 C01H 1.369(16) . ?
C015 C3 1.369(16) . ?
N01A C10 1.128(17) . ?
C01B C01H 1.358(16) . ?
C01D C01F 1.382(17) . ?
C01D C01K 1.389(16) . ?
C01E C01J 1.377(16) . ?
C01F C01G 1.369(19) . ?
C01K C01O 1.371(17) . ?
C01L C3 1.370(17) . ?
C01P C9 1.46(2) . ?
C10 C15 1.46(2) . ?

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
O00A W001 O008 90.3(3) 3_656 . ?
O00A W001 O00C 90.9(3) 3_656 . ?
O00A W001 O00E 92.1(3) 3_656 . ?
O00A W001 O00I 166.4(3) 3_656 . ?
O00C W001 O008 77.2(3) . . ?
O00C W001 O00I 85.3(3) . . ?
O00E W001 O008 77.0(3) . . ?
O00E W001 O00C 154.0(3) . . ?
O00E W001 O00I 85.8(3) . . ?
O00I W001 O008 76.1(3) . . ?
O00K W001 O008 170.7(3) . . ?
O00K W001 O00A 98.9(3) . 3_656 ?
O00K W001 O00C 104.1(3) . . ?
O00K W001 O00E 101.0(3) . . ?
O00K W001 O00I 94.7(3) . . ?
O009 W002 O008 89.5(3) 3_656 . ?
O009 W002 O00B 89.6(3) 3_656 . ?
O009 W002 O00C 89.0(3) 3_656 . ?
O009 W002 O00G 164.5(3) 3_656 . ?
O00B W002 O008 76.8(3) . . ?
O00B W002 O00G 86.8(3) . . ?
O00C W002 O008 75.2(3) . . ?
O00C W002 O00B 151.9(3) . . ?
O00C W002 O00G 87.1(3) . . ?
O00G W002 O008 75.0(3) . . ?
O00R W002 O008 171.6(3) . . ?
O00R W002 O009 98.8(4) . 3_656 ?
O00R W002 O00B 104.7(4) . . ?
O00R W002 O00C 103.3(4) . . ?
O00R W002 O00G 96.7(4) . . ?
O009 W003 O008 87.9(3) . . ?
O009 W003 O00D 89.3(3) . . ?
O009 W003 O00H 163.7(3) . . ?
O00D W003 O008 77.0(3) . . ?
O00D W003 O00H 87.7(3) . . ?
O00E W003 O008 74.9(3) . . ?
O00E W003 O009 87.8(3) . . ?
O00E W003 O00D 151.9(3) . . ?
O00E W003 O00H 87.4(3) . . ?
O00H W003 O008 75.8(3) . . ?
O00S W003 O008 172.3(3) . . ?
O00S W003 O009 99.7(4) . . ?
O00S W003 O00D 104.0(4) . . ?
O00S W003 O00E 104.1(4) . . ?
O00S W003 O00H 96.5(4) . . ?
O00A W004 O008 84.5(3) . . ?
O00B W004 O008 76.5(3) . . ?
O00B W004 O00A 85.3(3) . . ?
O00D W004 O008 76.9(3) . . ?
O00D W004 O00A 86.8(3) . . ?
O00D W004 O00B 152.9(3) . . ?
O00J W004 O008 77.7(3) . . ?
O00J W004 O00A 162.1(3) . . ?
O00J W004 O00B 89.4(3) . . ?
O00J W004 O00D 90.2(3) . . ?
O00T W004 O008 177.4(3) . . ?
O00T W004 O00A 97.8(3) . . ?
O00T W004 O00B 102.2(4) . . ?
O00T W004 O00D 104.6(4) . . ?
O00T W004 O00J 100.1(4) . . ?
O00G W005 O008 76.3(3) . . ?
O00G W005 O00H 152.0(3) . . ?
O00G W005 O00J 84.2(3) . . ?
O00H W005 O008 76.1(3) . . ?
O00H W005 O00J 84.8(3) . . ?
O00I W005 O008 76.7(3) . . ?
O00I W005 O00G 89.3(3) . . ?
O00I W005 O00H 88.9(3) . . ?
O00I W005 O00J 153.0(3) . . ?
O00J W005 O008 76.3(3) . . ?
O00P W005 O008 178.1(3) . . ?
O00P W005 O00G 104.2(4) . . ?
O00P W005 O00H 103.3(4) . . ?
O00P W005 O00I 105.1(4) . . ?
O00P W005 O00J 101.9(4) . . ?
O00F Co06 O00L 60.4(3) . . ?
O00F Co06 C012 30.8(3) . . ?
O00K Co06 O00F 168.7(3) . . ?
O00K Co06 O00L 109.2(3) . . ?
O00K Co06 N00W 87.6(3) . 2 ?
O00K Co06 C012 138.7(3) . . ?
O00L Co06 C012 29.6(3) . . ?
O00N Co06 O00F 99.1(3) . . ?
O00N Co06 O00K 91.7(3) . . ?
O00N Co06 O00L 158.5(3) . . ?
O00N Co06 O00O 100.4(4) . . ?
O00N Co06 N00W 89.6(4) . 2 ?
O00N Co06 C012 129.6(4) . . ?
O00O Co06 O00F 92.0(3) . . ?
O00O Co06 O00K 82.6(3) . . ?
O00O Co06 O00L 87.5(3) . . ?
O00O Co06 N00W 166.2(4) . 2 ?
O00O Co06 C012 89.7(4) . . ?
N00W Co06 O00F 95.8(3) 2 . ?
N00W Co06 O00L 86.6(3) 2 . ?
N00W Co06 C012 91.2(4) 2 . ?
O00F Co07 N01A 93.1(4) . . ?
O00M Co07 O00F 93.1(3) . . ?
O00M Co07 N00X 90.3(4) . . ?
O00M Co07 N00Y 85.2(3) . 2_645 ?
O00M Co07 N01A 173.8(4) . . ?
O00Q Co07 O00F 89.8(3) . . ?
O00Q Co07 O00M 94.4(3) . . ?
O00Q Co07 N00X 175.2(4) . . ?
O00Q Co07 N00Y 90.7(4) . 2_645 ?
O00Q Co07 N01A 85.6(4) . . ?
N00X Co07 O00F 91.1(4) . . ?
N00X Co07 N00Y 88.4(4) . 2_645 ?
N00X Co07 N01A 89.7(4) . . ?
N00Y Co07 O00F 178.2(3) 2_645 . ?
N00Y Co07 N01A 88.6(4) 2_645 . ?
W001 O008 W002 90.9(3) . . ?
W001 O008 W003 91.0(3) . . ?
W001 O008 W004 178.3(4) . . ?
W001 O008 W005 91.8(3) . . ?
W002 O008 W004 89.0(2) . . ?
W003 O008 W002 177.6(3) . . ?
W003 O008 W004 89.0(2) . . ?
W005 O008 W002 90.6(2) . . ?
W005 O008 W003 90.8(3) . . ?
W005 O008 W004 89.9(3) . . ?
W002 O009 W003 176.1(5) 3_656 . ?
W001 O00A W004 173.0(4) 3_656 . ?
W002 O00B W004 117.6(4) . . ?
W002 O00C W001 116.7(4) . . ?
W004 O00D W003 116.9(4) . . ?
W003 O00E W001 117.0(4) . . ?
Co06 O00F Co07 110.8(3) . . ?
C012 O00F Co06 91.7(6) . . ?
C012 O00F Co07 136.4(7) . . ?
W005 O00G W002 118.2(4) . . ?
W003 O00H W005 117.2(4) . . ?
W005 O00I W001 115.4(4) . . ?
W004 O00J W005 116.1(4) . . ?
W001 O00K Co06 148.1(4) . . ?
C012 O00L Co06 87.5(7) . . ?
C00Z O00M Co07 135.2(8) . . ?
C016 O00N Co06 129.7(8) . . ?
C00Z O00O Co06 131.6(8) . . ?
C016 O00Q Co07 137.5(8) . . ?
C01B N00W Co06 120.2(8) . 2_545 ?
C01B N00W C01L 116.1(10) . . ?
C01L N00W Co06 123.6(8) . 2_545 ?
C01P N00X Co07 175.2(12) . . ?
C014 N00Y Co07 126.1(8) . 2_655 ?
C01J N00Y Co07 116.7(8) . 2_655 ?
C01J N00Y C014 116.9(10) . . ?
O00M C00Z O00O 126.9(12) . . ?
O00M C00Z C01D 118.2(11) . . ?
O00O C00Z C01D 114.8(11) . . ?
C01G N010 C01O 122.6(12) . . ?
C018 C011 C016 121.6(10) . . ?
C018 C011 C01E 118.0(10) . . ?
C01E C011 C016 120.3(10) . . ?
O00F C012 Co06 57.5(5) . . ?
O00F C012 C015 118.8(10) . . ?
O00L C012 Co06 63.0(6) . . ?
O00L C012 O00F 120.4(10) . . ?
O00L C012 C015 120.6(10) . . ?
C015 C012 Co06 174.3(9) . . ?
N00Y C014 C018 122.7(11) . . ?
C01H C015 C012 119.3(10) . . ?
C3 C015 C012 121.1(10) . . ?
C3 C015 C01H 119.7(11) . . ?
O00N C016 O00Q 128.1(11) . . ?
O00N C016 C011 116.0(10) . . ?
O00Q C016 C011 115.9(10) . . ?
C011 C018 C014 119.7(11) . . ?
C10 N01A Co07 164.0(12) . . ?
N00W C01B C01H 123.7(11) . . ?
C01F C01D C00Z 122.0(11) . . ?
C01F C01D C01K 118.7(12) . . ?
C01K C01D C00Z 119.2(11) . . ?
C01J C01E C011 118.9(11) . . ?
C01G C01F C01D 120.0(14) . . ?
N010 C01G C01F 119.7(14) . . ?
C01B C01H C015 118.8(11) . . ?
N00Y C01J C01E 123.7(11) . . ?
C01O C01K C01D 118.9(12) . . ?
N00W C01L C3 124.2(12) . . ?
N010 C01O C01K 120.0(13) . . ?
N00X C01P C9 178.1(15) . . ?
C015 C3 C01L 117.5(11) . . ?
N01A C10 C15 179(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
