# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_Co13
_database_code_depnum_ccdc_archive 'CCDC 2364056'
loop_
_audit_author_name
_audit_author_address
'Yuji Kikukawa'
;Kanazawa University
Japan
;
_audit_update_record             
;
2024-06-20 deposited with the CCDC.	2024-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C112 H206 Co13 N10 O92 S8 V24'
_chemical_formula_weight         5409.99

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'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   33.1589(6)
_cell_length_b                   33.1589(6)
_cell_length_c                   15.9534(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15190.9(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    337
_cell_measurement_theta_min      2.6358
_cell_measurement_theta_max      53.4397

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_F_000             8145
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    18.403
_shelx_estimated_absorpt_T_min   0.134
_shelx_estimated_absorpt_T_max   0.183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_T_max  0.18
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Graphite Monochromator'
_diffrn_measurement_method       'Mercury (2x2 bin mode)'
_diffrn_detector_area_resol_mean dtprofit.ref
_diffrn_reflns_number            41210
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.665
_diffrn_reflns_theta_max         72.564
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6696
_reflns_number_gt                5332
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1203P)²+151.4551P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6696
_refine_ls_number_parameters     423
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.2004
_refine_ls_wR_factor_gt          0.1817
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.2927(3) 0.5474(3) 0.8254(6) 0.073(2) Uani 1 1 d . U . . .
H1A H 0.306007 0.580116 0.841488 0.109 Uiso 1 1 calc R U . . .
H1B H 0.264125 0.528282 0.857497 0.109 Uiso 1 1 calc R U . . .
H1C H 0.315184 0.537147 0.837103 0.109 Uiso 1 1 calc R U . . .
C101 C 0.2558(5) 0.3522(4) 1.0269(9) 0.090(4) Uani 0.8333 1 d . . P . .
H10A H 0.238194 0.341082 1.079289 0.135 Uiso 0.8333 1 calc R U P . .
H10B H 0.250355 0.325512 0.992350 0.135 Uiso 0.8333 1 calc R U P . .
H10C H 0.289117 0.371062 1.039635 0.135 Uiso 0.8333 1 calc R U P . .
C102 C 0.1906(5) 0.3505(4) 0.9555(11) 0.114(5) Uani 0.8333 1 d . . P . .
H10D H 0.180245 0.369379 0.924977 0.170 Uiso 0.8333 1 calc R U P . .
H10E H 0.187646 0.325323 0.919299 0.170 Uiso 0.8333 1 calc R U P . .
H10F H 0.171224 0.337216 1.005571 0.170 Uiso 0.8333 1 calc R U P . .
C103 C 0.2678(5) 0.3970(4) 0.9024(8) 0.095(4) Uani 0.8333 1 d . . P . .
H10G H 0.258108 0.416060 0.870935 0.143 Uiso 0.8333 1 calc R U P . .
H10H H 0.301055 0.415591 0.915733 0.143 Uiso 0.8333 1 calc R U P . .
H10I H 0.262292 0.370041 0.868448 0.143 Uiso 0.8333 1 calc R U P . .
C104 C 0.2452(5) 0.4211(4) 1.0318(9) 0.090(4) Uani 0.8333 1 d . . P . .
C105 C 0.2335(5) 0.4517(4) 0.9944(9) 0.092(4) Uani 0.8333 1 d . . P . .
H105 H 0.222780 0.446454 0.938057 0.111 Uiso 0.8333 1 calc R U P . .
C106 C 0.2369(6) 0.4904(5) 1.0377(10) 0.101(4) Uani 0.8333 1 d . . P . .
H106 H 0.227844 0.510786 1.013433 0.122 Uiso 0.8333 1 calc R U P . .
C107 C 0.2543(10) 0.4963(8) 1.1176(12) 0.168(10) Uani 0.8333 1 d . . P . .
H107 H 0.258126 0.522326 1.148828 0.202 Uiso 0.8333 1 calc R U P . .
C108 C 0.2665(12) 0.4669(8) 1.1546(14) 0.198(13) Uani 0.8333 1 d . . P . .
H108 H 0.277320 0.472031 1.210850 0.238 Uiso 0.8333 1 calc R U P . .
C109 C 0.2632(9) 0.4290(7) 1.1096(11) 0.166(10) Uani 0.8333 1 d . . P . .
H109 H 0.273330 0.409367 1.133523 0.200 Uiso 0.8333 1 calc R U P . .
C201 C 0.4123(3) 0.3919(3) 0.3357(7) 0.063(3) Uani 0.8333 1 d . . P . .
H20A H 0.405946 0.404391 0.386535 0.095 Uiso 0.8333 1 calc R U P . .
H20B H 0.397639 0.357990 0.340404 0.095 Uiso 0.8333 1 calc R U P . .
H20C H 0.446013 0.405500 0.328970 0.095 Uiso 0.8333 1 calc R U P . .
C202 C 0.4170(5) 0.4558(5) 0.2514(12) 0.117(6) Uani 0.8333 1 d . . P . .
H20D H 0.403912 0.463116 0.202392 0.175 Uiso 0.8333 1 calc R U P . .
H20E H 0.411967 0.469843 0.301493 0.175 Uiso 0.8333 1 calc R U P . .
H20F H 0.450421 0.468354 0.243035 0.175 Uiso 0.8333 1 calc R U P . .
C203 C 0.4033(4) 0.3844(6) 0.1856(9) 0.103(5) Uani 0.8333 1 d . . P . .
H20G H 0.390775 0.392005 0.136273 0.155 Uiso 0.8333 1 calc R U P . .
H20H H 0.437032 0.398011 0.179440 0.155 Uiso 0.8333 1 calc R U P . .
H20I H 0.388658 0.350501 0.190874 0.155 Uiso 0.8333 1 calc R U P . .
C204 C 0.3418(3) 0.3836(3) 0.2736(6) 0.052(2) Uani 0.8333 1 d . . P . .
C205 C 0.3107(4) 0.3440(4) 0.2352(7) 0.073(3) Uani 0.8333 1 d . . P . .
H205 H 0.320780 0.327781 0.199833 0.087 Uiso 0.8333 1 calc R U P . .
C206 C 0.2640(4) 0.3275(4) 0.2480(8) 0.086(4) Uani 0.8333 1 d . . P . .
H206 H 0.241773 0.299244 0.221935 0.103 Uiso 0.8333 1 calc R U P . .
C207 C 0.2492(4) 0.3512(4) 0.2978(8) 0.078(3) Uani 0.8333 1 d . . P . .
H207 H 0.216926 0.338917 0.308259 0.093 Uiso 0.8333 1 calc R U P . .
C208 C 0.2814(3) 0.3926(4) 0.3322(7) 0.067(3) Uani 0.8333 1 d . . P . .
H208 H 0.271357 0.410300 0.363758 0.080 Uiso 0.8333 1 calc R U P . .
C209 C 0.3278(3) 0.4088(4) 0.3215(6) 0.063(2) Uani 0.8333 1 d . . P . .
H209 H 0.350238 0.437167 0.346989 0.075 Uiso 0.8333 1 calc R U P . .
Co1 Co 0.25384(3) 0.47731(3) 0.68920(6) 0.0296(2) Uani 1 1 d . . . . .
Co3 Co 0.34126(3) 0.57739(3) 0.66006(5) 0.0257(2) Uani 1 1 d . . . . .
Co4 Co 0.333333 0.666667 0.666667 0.0277(4) Uani 1 6 d S T P . .
N101 N 0.2406(4) 0.3806(3) 0.9812(7) 0.087(3) Uani 0.8333 1 d . . P . .
N201 N 0.3932(3) 0.4037(3) 0.2623(6) 0.064(2) Uani 0.8333 1 d . . P . .
O1 O 0.39091(14) 0.48308(14) 0.8025(3) 0.0459(11) Uani 1 1 d . . . . .
O2 O 0.30119(13) 0.46152(12) 0.7470(3) 0.0359(9) Uani 1 1 d . . . . .
O3 O 0.37677(12) 0.54376(12) 0.7050(2) 0.0305(8) Uani 1 1 d . . . . .
O4 O 0.36299(14) 0.46017(13) 0.6298(3) 0.0435(10) Uani 1 1 d . . . . .
O5 O 0.12385(17) 0.38321(16) 0.8507(4) 0.0585(13) Uani 1 1 d . . . . .
O6 O 0.20713(13) 0.44389(13) 0.7868(3) 0.0393(9) Uani 1 1 d . . . . .
O7 O 0.34325(16) 0.48685(17) 0.4631(3) 0.0515(11) Uani 1 1 d . . . . .
O8 O 0.3110(2) 0.54863(19) 0.4347(4) 0.0684(15) Uani 1 1 d . . . . .
O9 O 0.30288(12) 0.51422(12) 0.5900(3) 0.0338(8) Uani 1 1 d . . . . .
O10 O 0.24419(15) 0.45626(16) 0.4575(3) 0.0484(11) Uani 1 1 d . . . . .
O11 O 0.48403(16) 0.51322(17) 0.8467(4) 0.0599(14) Uani 1 1 d . . . . .
O12 O 0.28183(12) 0.54228(12) 0.7362(2) 0.0299(8) Uani 1 1 d . U . . .
O13 O 0.30462(11) 0.60374(12) 0.6025(2) 0.0286(8) Uani 1 1 d . . . . .
O14 O 0.22088(14) 0.41724(13) 0.6190(3) 0.0421(10) Uani 1 1 d . . . . .
V1 V 0.35649(3) 0.48690(3) 0.72135(6) 0.0327(2) Uani 1 1 d . . . . .
V2 V 0.15335(3) 0.43318(3) 0.80370(7) 0.0398(3) Uani 1 1 d . . . . .
V3 V 0.30062(3) 0.50311(3) 0.48638(7) 0.0372(3) Uani 1 1 d . . . . .
V4 V 0.45095(3) 0.53192(3) 0.80974(7) 0.0418(3) Uani 1 1 d . . . . .
S301 S 0.1763(3) 0.2332(3) 0.3582(8) 0.303(6) Uani 1 1 d . U . . .
O301 O 0.2191(7) 0.2470(7) 0.4038(16) 0.316(12) Uani 1 1 d . U . . .
C301 C 0.1443(12) 0.2536(11) 0.391(3) 0.363(19) Uani 1 1 d . U . . .
H30A H 0.116610 0.241927 0.354988 0.544 Uiso 1 1 calc R U . . .
H30B H 0.134808 0.243757 0.448590 0.544 Uiso 1 1 calc R U . . .
H30C H 0.161984 0.287728 0.387912 0.544 Uiso 1 1 calc R U . . .
C302 C 0.1424(7) 0.1713(6) 0.3322(15) 0.196(10) Uani 1 1 d . U . . .
H30D H 0.114250 0.165180 0.301596 0.295 Uiso 1 1 calc R U . . .
H30E H 0.161164 0.162678 0.297091 0.295 Uiso 1 1 calc R U . . .
H30F H 0.133578 0.152875 0.383857 0.295 Uiso 1 1 calc R U . . .
S401 S 0.333333 0.666667 0.3658(6) 0.233(6) Uani 1 3 d DS TU P . .
O401 O 0.333333 0.666667 0.4605(12) 0.163(7) Uani 1 3 d S TU P . .
C401 C 0.2976(14) 0.6278(12) 0.286(2) 0.28(2) Uani 0.6667 1 d D U P . .
H40A H 0.310092 0.641368 0.230951 0.425 Uiso 0.6667 1 calc R U P . .
H40B H 0.297166 0.598123 0.291585 0.425 Uiso 0.6667 1 calc R U P . .
H40C H 0.265844 0.622380 0.291585 0.425 Uiso 0.6667 1 calc R U 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
C1 O12 1.456(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C101 N101 1.466(14) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 N101 1.503(17) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 N101 1.484(17) . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 C109 1.34(2) . ?
C104 C105 1.392(17) . ?
C104 N101 1.507(17) . ?
C105 C106 1.408(19) . ?
C105 H105 0.9500 . ?
C106 C107 1.37(2) . ?
C106 H106 0.9500 . ?
C107 C108 1.36(3) . ?
C107 H107 0.9500 . ?
C108 C109 1.40(3) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C201 N201 1.474(13) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 N201 1.508(15) . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?
C203 N201 1.495(13) . ?
C203 H20G 0.9800 . ?
C203 H20H 0.9800 . ?
C203 H20I 0.9800 . ?
C204 C205 1.344(13) . ?
C204 C209 1.373(12) . ?
C204 N201 1.499(11) . ?
C205 C206 1.373(16) . ?
C205 H205 0.9500 . ?
C206 C207 1.371(16) . ?
C206 H206 0.9500 . ?
C207 C208 1.364(14) . ?
C207 H207 0.9500 . ?
C208 C209 1.366(13) . ?
C208 H208 0.9500 . ?
C209 H209 0.9500 . ?
Co1 O12 2.017(4) . ?
Co1 O14 2.059(4) . ?
Co1 O6 2.082(4) . ?
Co1 O2 2.101(4) . ?
Co1 O9 2.158(4) . ?
Co1 O3 2.167(4) 14_456 ?
Co3 O13 2.036(4) . ?
Co3 O13 2.078(4) 15_556 ?
Co3 O12 2.103(4) . ?
Co3 O3 2.111(4) . ?
Co3 O12 2.125(4) 15_556 ?
Co3 O9 2.143(4) . ?
Co4 O13 2.079(3) 15_556 ?
Co4 O13 2.079(3) 3_565 ?
Co4 O13 2.079(3) 2_665 ?
Co4 O13 2.079(3) . ?
Co4 O13 2.079(3) 14_456 ?
Co4 O13 2.079(3) 13_566 ?
O1 V1 1.771(4) . ?
O1 V4 1.837(4) . ?
O2 V1 1.642(4) . ?
O3 V1 1.675(3) . ?
O4 V1 1.776(4) . ?
O4 V2 1.805(5) 15_556 ?
O5 V2 1.626(4) . ?
O6 V2 1.657(4) . ?
O7 V3 1.786(4) . ?
O7 V2 1.795(5) 15_556 ?
O8 V3 1.599(5) . ?
O9 V3 1.687(4) . ?
O10 V3 1.794(4) . ?
O10 V4 1.797(5) 14_456 ?
O11 V4 1.618(4) . ?
O14 V4 1.674(5) 14_456 ?
V1 V4 3.0580(13) . ?
S301 O301 1.451(16) . ?
S301 C301 1.60(2) . ?
S301 C302 1.828(19) . ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C302 H30D 0.9800 . ?
C302 H30E 0.9800 . ?
C302 H30F 0.9800 . ?
S401 O401 1.51(2) . ?
S401 C401 1.777(17) 3_565 ?
S401 C401 1.777(17) 2_665 ?
S401 C401 1.777(17) . ?
C401 H40A 0.9800 . ?
C401 H40B 0.9800 . ?
C401 H40C 0.9800 . ?

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
O12 C1 H1A 109.5 . . ?
O12 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O12 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N101 C101 H10A 109.5 . . ?
N101 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
N101 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N101 C102 H10D 109.5 . . ?
N101 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
N101 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
N101 C103 H10G 109.5 . . ?
N101 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
N101 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C109 C104 C105 120.8(15) . . ?
C109 C104 N101 120.4(14) . . ?
C105 C104 N101 118.6(12) . . ?
C104 C105 C106 121.9(14) . . ?
C104 C105 H105 119.1 . . ?
C106 C105 H105 119.1 . . ?
C107 C106 C105 115.0(15) . . ?
C107 C106 H106 122.5 . . ?
C105 C106 H106 122.5 . . ?
C108 C107 C106 123.7(19) . . ?
C108 C107 H107 118.2 . . ?
C106 C107 H107 118.2 . . ?
C107 C108 C109 120(2) . . ?
C107 C108 H108 120.0 . . ?
C109 C108 H108 120.0 . . ?
C104 C109 C108 118.4(18) . . ?
C104 C109 H109 120.8 . . ?
C108 C109 H109 120.8 . . ?
N201 C201 H20A 109.5 . . ?
N201 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
N201 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
N201 C202 H20D 109.5 . . ?
N201 C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
N201 C202 H20F 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
N201 C203 H20G 109.5 . . ?
N201 C203 H20H 109.5 . . ?
H20G C203 H20H 109.5 . . ?
N201 C203 H20I 109.5 . . ?
H20G C203 H20I 109.5 . . ?
H20H C203 H20I 109.5 . . ?
C205 C204 C209 121.3(9) . . ?
C205 C204 N201 121.8(8) . . ?
C209 C204 N201 116.8(8) . . ?
C204 C205 C206 119.0(9) . . ?
C204 C205 H205 120.5 . . ?
C206 C205 H205 120.5 . . ?
C207 C206 C205 120.8(10) . . ?
C207 C206 H206 119.6 . . ?
C205 C206 H206 119.6 . . ?
C208 C207 C206 119.1(10) . . ?
C208 C207 H207 120.4 . . ?
C206 C207 H207 120.4 . . ?
C207 C208 C209 120.4(10) . . ?
C207 C208 H208 119.8 . . ?
C209 C208 H208 119.8 . . ?
C208 C209 C204 119.2(9) . . ?
C208 C209 H209 120.4 . . ?
C204 C209 H209 120.4 . . ?
O12 Co1 O14 166.91(17) . . ?
O12 Co1 O6 96.49(16) . . ?
O14 Co1 O6 89.88(18) . . ?
O12 Co1 O2 95.79(15) . . ?
O14 Co1 O2 95.70(16) . . ?
O6 Co1 O2 89.35(16) . . ?
O12 Co1 O9 81.55(15) . . ?
O14 Co1 O9 91.99(16) . . ?
O6 Co1 O9 178.03(15) . . ?
O2 Co1 O9 91.06(15) . . ?
O12 Co1 O3 79.75(14) . 14_456 ?
O14 Co1 O3 88.42(15) . 14_456 ?
O6 Co1 O3 94.23(15) . 14_456 ?
O2 Co1 O3 174.56(14) . 14_456 ?
O9 Co1 O3 85.22(14) . 14_456 ?
O13 Co3 O13 83.25(19) . 15_556 ?
O13 Co3 O12 84.44(14) . . ?
O13 Co3 O12 92.58(15) 15_556 . ?
O13 Co3 O3 171.89(15) . . ?
O13 Co3 O3 104.53(14) 15_556 . ?
O12 Co3 O3 97.32(14) . . ?
O13 Co3 O12 100.38(14) . 15_556 ?
O13 Co3 O12 82.86(14) 15_556 15_556 ?
O12 Co3 O12 172.88(10) . 15_556 ?
O3 Co3 O12 78.65(14) . 15_556 ?
O13 Co3 O9 89.65(14) . . ?
O13 Co3 O9 170.21(14) 15_556 . ?
O12 Co3 O9 79.99(15) . . ?
O3 Co3 O9 82.89(14) . . ?
O12 Co3 O9 105.13(15) 15_556 . ?
O13 Co4 O13 180.0 15_556 3_565 ?
O13 Co4 O13 82.19(13) 15_556 2_665 ?
O13 Co4 O13 97.81(13) 3_565 2_665 ?
O13 Co4 O13 82.19(13) 15_556 . ?
O13 Co4 O13 97.81(13) 3_565 . ?
O13 Co4 O13 97.81(13) 2_665 . ?
O13 Co4 O13 97.81(13) 15_556 14_456 ?
O13 Co4 O13 82.19(13) 3_565 14_456 ?
O13 Co4 O13 180.0 2_665 14_456 ?
O13 Co4 O13 82.19(13) . 14_456 ?
O13 Co4 O13 97.81(13) 15_556 13_566 ?
O13 Co4 O13 82.19(13) 3_565 13_566 ?
O13 Co4 O13 82.19(13) 2_665 13_566 ?
O13 Co4 O13 180.00(13) . 13_566 ?
O13 Co4 O13 97.80(13) 14_456 13_566 ?
C101 N101 C103 108.3(11) . . ?
C101 N101 C102 109.2(9) . . ?
C103 N101 C102 106.2(11) . . ?
C101 N101 C104 113.1(10) . . ?
C103 N101 C104 110.9(9) . . ?
C102 N101 C104 109.0(11) . . ?
C201 N201 C203 108.6(9) . . ?
C201 N201 C204 109.3(8) . . ?
C203 N201 C204 110.8(8) . . ?
C201 N201 C202 110.4(10) . . ?
C203 N201 C202 107.2(11) . . ?
C204 N201 C202 110.5(8) . . ?
V1 O1 V4 115.8(2) . . ?
V1 O2 Co1 123.0(2) . . ?
V1 O3 Co3 129.15(19) . . ?
V1 O3 Co1 121.35(19) . 15_556 ?
Co3 O3 Co1 98.46(15) . 15_556 ?
V1 O4 V2 128.2(2) . 15_556 ?
V2 O6 Co1 132.1(2) . . ?
V3 O7 V2 129.7(3) . 15_556 ?
V3 O9 Co3 131.6(2) . . ?
V3 O9 Co1 131.0(2) . . ?
Co3 O9 Co1 94.73(16) . . ?
V3 O10 V4 129.0(3) . 14_456 ?
C1 O12 Co1 116.2(4) . . ?
C1 O12 Co3 113.0(4) . . ?
Co1 O12 Co3 100.36(16) . . ?
C1 O12 Co3 125.2(4) . 14_456 ?
Co1 O12 Co3 102.91(16) . 14_456 ?
Co3 O12 Co3 94.60(15) . 14_456 ?
Co3 O13 Co3 98.09(15) . 14_456 ?
Co3 O13 Co4 97.83(15) . . ?
Co3 O13 Co4 96.52(15) 14_456 . ?
V4 O14 Co1 123.8(2) 14_456 . ?
O2 V1 O3 109.44(18) . . ?
O2 V1 O1 112.0(2) . . ?
O3 V1 O1 106.50(19) . . ?
O2 V1 O4 109.4(2) . . ?
O3 V1 O4 110.7(2) . . ?
O1 V1 O4 108.8(2) . . ?
O2 V1 V4 138.07(16) . . ?
O3 V1 V4 77.63(13) . . ?
O1 V1 V4 32.73(13) . . ?
O4 V1 V4 105.81(14) . . ?
O5 V2 O6 109.2(2) . . ?
O5 V2 O7 107.9(2) . 14_456 ?
O6 V2 O7 110.8(2) . 14_456 ?
O5 V2 O4 109.2(2) . 14_456 ?
O6 V2 O4 108.2(2) . 14_456 ?
O7 V2 O4 111.6(2) 14_456 14_456 ?
O8 V3 O9 109.5(3) . . ?
O8 V3 O7 110.4(3) . . ?
O9 V3 O7 108.3(2) . . ?
O8 V3 O10 108.9(3) . . ?
O9 V3 O10 110.7(2) . . ?
O7 V3 O10 109.0(2) . . ?
O11 V4 O14 108.5(2) . 15_556 ?
O11 V4 O10 109.6(3) . 15_556 ?
O14 V4 O10 108.2(2) 15_556 15_556 ?
O11 V4 O1 109.2(2) . . ?
O14 V4 O1 109.8(2) 15_556 . ?
O10 V4 O1 111.5(2) 15_556 . ?
O11 V4 V1 134.95(19) . . ?
O14 V4 V1 82.49(15) 15_556 . ?
O10 V4 V1 107.63(15) 15_556 . ?
O1 V4 V1 31.42(13) . . ?
O301 S301 C301 117.1(15) . . ?
O301 S301 C302 115.0(12) . . ?
C301 S301 C302 112.5(15) . . ?
S301 C301 H30A 109.5 . . ?
S301 C301 H30B 109.5 . . ?
H30A C301 H30B 109.5 . . ?
S301 C301 H30C 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
S301 C302 H30D 109.5 . . ?
S301 C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
S301 C302 H30F 109.5 . . ?
H30D C302 H30F 109.5 . . ?
H30E C302 H30F 109.5 . . ?
O401 S401 C401 135.7(15) . 3_565 ?
O401 S401 C401 135.7(15) . 2_665 ?
C401 S401 C401 74(2) 3_565 2_665 ?
O401 S401 C401 135.7(15) . . ?
C401 S401 C401 74(2) 3_565 . ?
C401 S401 C401 74(2) 2_665 . ?
S401 C401 H40A 109.5 . . ?
S401 C401 H40B 109.5 . . ?
H40A C401 H40B 109.5 . . ?
S401 C401 H40C 109.5 . . ?
H40A C401 H40C 109.5 . . ?
H40B C401 H40C 109.5 . . ?

_refine_diff_density_max         1.690
_refine_diff_density_min         -1.639
_refine_diff_density_rms         0.153

