# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2082452'
loop_
_audit_author_name
_audit_author_address
'Yu Shi'
;Hebei Normal University
China
;
_audit_update_record             
;
2022-01-21 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT306_1                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: This alert is from the missing H-atoms of the water molecule. 
We tried to add the H-atoms of the water, but they were not 
successfully included in the model.These atoms were omitted from
the model, but were included in the formula for the calculation of
intensive properties.
;
_vrf_PLAT342_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.04 Ang.
RESPONSE: Crystals diffracted  weakly. Multiple attempts weremade to grow better diffracting crystals.
however,all yielded serious problems due to weak diffraction and disorder in the atom
positions. This structure is reported in order to support the cone-conformation
of the molecule, and not the anti-conformation, which can be assessed based on
the available data.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H69 Cd4 N15 O48 Si6 V15 H2O 7H2O'
_chemical_formula_sum            'C20 H85 Cd4 N15 O56 Si6 V15'
_chemical_formula_weight         2814.27

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'
Cd Cd -0.8075 1.2024 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.788(4)
_cell_length_b                   19.333(3)
_cell_length_c                   44.011(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.456(3)
_cell_angle_gamma                90
_cell_volume                     17495(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.93

_exptl_crystal_description       block-shaped
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_F_000             11032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.651
_shelx_estimated_absorpt_T_min   0.692
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6795
_exptl_absorpt_correction_T_max  0.7678
_exptl_absorpt_process_details   'SADABS (Bruker, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42993
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         1.446
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15385
_reflns_number_gt                11750
_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.
 
 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.
;

_computing_data_collection       'SAINT v7.68A (Bruker, 2009)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0648P)²+1472.3805P] 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         15385
_refine_ls_number_parameters     986
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.1091
_refine_ls_wR_factor_ref         0.2612
_refine_ls_wR_factor_gt          0.2530
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.011
_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 0.5757(11) 0.3114(14) 0.0961(5) 0.080(4) Uani 1 1 d . U . . .
H1C H 0.595881 0.274102 0.086141 0.096 Uiso 1 1 calc R U . . .
H1D H 0.563836 0.347048 0.080755 0.096 Uiso 1 1 calc R U . . .
C2 C 0.6224(12) 0.3391(13) 0.1193(5) 0.081(4) Uani 1 1 d . U . . .
H2A H 0.607054 0.383672 0.125400 0.097 Uiso 1 1 calc R U . . .
H2B H 0.662354 0.346826 0.110924 0.097 Uiso 1 1 calc R U . . .
C3 C 0.6625(11) 0.3307(13) 0.1743(5) 0.076(4) Uani 1 1 d . U . . .
H3 H 0.681899 0.374126 0.174706 0.091 Uiso 1 1 calc R U . . .
C4 C 0.6540(11) 0.2899(13) 0.2016(5) 0.076(4) Uani 1 1 d . U . . .
H4C H 0.680005 0.248182 0.201854 0.091 Uiso 1 1 calc R U . . .
H4D H 0.670662 0.316475 0.219811 0.091 Uiso 1 1 calc R U . . .
C5 C 0.4097(14) 0.0368(19) 0.2183(7) 0.135(7) Uani 1 1 d D U . . .
H5A H 0.385682 0.075209 0.225336 0.162 Uiso 1 1 calc R U . . .
H5B H 0.422485 0.005704 0.235409 0.162 Uiso 1 1 calc R U . . .
C6 C 0.3697(15) 0.0001(17) 0.1926(6) 0.128(6) Uani 1 1 d D U . . .
H6C H 0.333107 -0.021143 0.200382 0.154 Uiso 1 1 calc R U . . .
H6D H 0.395704 -0.036861 0.185753 0.154 Uiso 1 1 calc R U . . .
C7 C 0.3260(16) 0.0047(19) 0.1357(8) 0.124(6) Uani 1 1 d . U . . .
H7C H 0.354497 -0.035192 0.136142 0.149 Uiso 1 1 calc R U . . .
H7D H 0.281949 -0.012412 0.134940 0.149 Uiso 1 1 calc R U . . .
C8 C 0.3299(16) 0.0430(19) 0.1082(8) 0.124(5) Uani 1 1 d . U . . .
H8A H 0.297279 0.079162 0.106078 0.149 Uiso 1 1 calc R U . . .
H8B H 0.320722 0.012400 0.090653 0.149 Uiso 1 1 calc R U . . .
C9 C 0.1875(13) 0.0785(18) 0.0463(7) 0.118(5) Uani 1 1 d D U . . .
H9C H 0.189567 0.056472 0.066248 0.142 Uiso 1 1 calc R U . . .
H9D H 0.210274 0.048751 0.033715 0.142 Uiso 1 1 calc R U . . .
C10 C 0.1206(13) 0.0816(18) 0.0326(7) 0.116(6) Uani 1 1 d D U . . .
H10C H 0.095315 0.101832 0.047238 0.139 Uiso 1 1 calc R U . . .
H10D H 0.104751 0.034889 0.028306 0.139 Uiso 1 1 calc R U . . .
C11 C 0.0455(14) 0.1556(17) -0.0037(7) 0.110(5) Uani 1 1 d . U . . .
H11A H 0.031685 0.170678 0.015348 0.132 Uiso 1 1 calc R U . . .
H11B H 0.014557 0.121409 -0.012960 0.132 Uiso 1 1 calc R U . . .
C12 C 0.0444(14) 0.2159(17) -0.0248(6) 0.104(6) Uani 1 1 d . U . . .
H12A H 0.052508 0.200076 -0.044773 0.125 Uiso 1 1 calc R U . . .
H12B H 0.001585 0.236952 -0.027293 0.125 Uiso 1 1 calc R U . . .
C13 C -0.1020(16) 0.3090(18) 0.1230(7) 0.119(7) Uani 1 1 d . U . . .
H13A H -0.138210 0.280076 0.114329 0.143 Uiso 1 1 calc R U . . .
H13B H -0.110251 0.355916 0.115723 0.143 Uiso 1 1 calc R U . . .
C14 C -0.0938(17) 0.3068(17) 0.1583(7) 0.120(6) Uani 1 1 d . U . . .
H14C H -0.056202 0.334476 0.166446 0.144 Uiso 1 1 calc R U . . .
H14D H -0.131657 0.327998 0.165008 0.144 Uiso 1 1 calc R U . . .
C17 C 0.0538(18) 0.0665(17) 0.1114(8) 0.128(7) Uani 1 1 d . U . . .
H17A H 0.086291 0.048835 0.099627 0.153 Uiso 1 1 calc R U . . .
H17B H 0.012849 0.043847 0.104072 0.153 Uiso 1 1 calc R U . . .
C18 C 0.0747(17) 0.0499(18) 0.1461(8) 0.129(7) Uani 1 1 d . U . . .
H18A H 0.092552 0.003535 0.148373 0.155 Uiso 1 1 calc R U . . .
H18B H 0.108113 0.082137 0.154895 0.155 Uiso 1 1 calc R U . . .
C19 C 0.0491(17) 0.0856(14) 0.1938(6) 0.133(7) Uani 1 1 d D U . . .
H19A H 0.019376 0.109982 0.205121 0.159 Uiso 1 1 calc R U . . .
H19B H 0.085548 0.115155 0.191157 0.159 Uiso 1 1 calc R U . . .
C20 C 0.0713(16) 0.0140(15) 0.2088(8) 0.132(7) Uani 1 1 d D U . . .
H20A H 0.076227 -0.019576 0.192885 0.159 Uiso 1 1 calc R U . . .
H20B H 0.112724 0.018852 0.221932 0.159 Uiso 1 1 calc R U . . .
C21 C -0.0665(15) 0.2378(17) 0.2062(5) 0.119(6) Uani 1 1 d D U . . .
H21A H -0.023841 0.259178 0.209818 0.143 Uiso 1 1 calc R U . . .
H21B H -0.060286 0.189994 0.212613 0.143 Uiso 1 1 calc R U . . .
C22 C -0.1055(14) 0.2714(17) 0.2294(8) 0.126(6) Uani 1 1 d D U . . .
H22A H -0.082508 0.268569 0.250242 0.151 Uiso 1 1 calc R U . . .
H22B H -0.115744 0.319337 0.224344 0.151 Uiso 1 1 calc R U . . .
Cd1 Cd 0.44206(6) 0.10256(7) 0.15750(4) 0.0522(4) Uani 1 1 d . . . . .
Cd2 Cd 0.53246(6) 0.24966(6) 0.15503(3) 0.0429(3) Uani 1 1 d . . . . .
Cd3 Cd 0.18322(7) 0.21713(8) 0.01262(3) 0.0576(4) Uani 1 1 d . . . . .
Cd4 Cd -0.01033(8) 0.18562(8) 0.14217(4) 0.0535(5) Uani 0.874(3) 1 d . . P A 1
Cd4' Cd 0.0213(6) 0.1553(5) 0.1604(3) 0.0535(5) Uani 0.126(3) 1 d D U P A 2
N1 N 0.5158(7) 0.2847(8) 0.1057(3) 0.055(3) Uani 1 1 d . U . . .
H1A H 0.501099 0.249371 0.093736 0.066 Uiso 1 1 calc R U . . .
H1B H 0.485604 0.317718 0.103438 0.066 Uiso 1 1 calc R U . . .
N2 N 0.6370(8) 0.2948(9) 0.1472(4) 0.062(3) Uani 1 1 d . U . . .
H2 H 0.666124 0.256914 0.143393 0.074 Uiso 1 1 calc R U . . .
N3 N 0.5869(8) 0.2704(10) 0.2034(4) 0.069(4) Uani 1 1 d . U . . .
H3A H 0.567261 0.304282 0.212242 0.083 Uiso 1 1 calc R U . . .
H3B H 0.586287 0.232573 0.214926 0.083 Uiso 1 1 calc R U . . .
N4 N 0.4673(12) 0.0620(13) 0.2056(6) 0.121(6) Uani 1 1 d D U . . .
H4A H 0.495770 0.027568 0.205691 0.145 Uiso 1 1 calc R U . . .
H4B H 0.486262 0.095488 0.217628 0.145 Uiso 1 1 calc R U . . .
N5 N 0.3439(14) 0.0445(13) 0.1652(6) 0.120(6) Uani 1 1 d D U . . .
H5 H 0.309646 0.076376 0.169327 0.145 Uiso 1 1 calc R U . . .
N6 N 0.3986(13) 0.0761(13) 0.1086(5) 0.115(6) Uani 1 1 d . U . . .
H6A H 0.395199 0.114299 0.097126 0.137 Uiso 1 1 calc R U . . .
H6B H 0.424523 0.046629 0.100625 0.137 Uiso 1 1 calc R U . . .
N7 N 0.2212(9) 0.1404(9) 0.0504(4) 0.069(4) Uani 1 1 d . U . . .
H7A H 0.263353 0.132783 0.050176 0.083 Uiso 1 1 calc R U . . .
H7B H 0.216716 0.158277 0.068654 0.083 Uiso 1 1 calc R U . . .
N8 N 0.1098(9) 0.1233(10) 0.0032(4) 0.074(4) Uani 1 1 d . U . . .
H8 H 0.119465 0.095599 -0.014194 0.089 Uiso 1 1 calc R U . . .
N9 N 0.0925(9) 0.2673(10) -0.0134(4) 0.079(4) Uani 1 1 d . U . . .
H9A H 0.075675 0.296296 -0.000962 0.095 Uiso 1 1 calc R U . . .
H9B H 0.103203 0.291545 -0.029064 0.095 Uiso 1 1 calc R U . . .
N10 N -0.0407(9) 0.2829(9) 0.1139(4) 0.073(3) Uani 1 1 d . U . . .
H10A H -0.009830 0.315008 0.117491 0.087 Uiso 1 1 calc R U . A 1
H10B H -0.046568 0.272879 0.093988 0.087 Uiso 1 1 calc R U . A 1
N11 N -0.0854(8) 0.2359(9) 0.1718(4) 0.068(3) Uani 1 1 d D U . . .
H11 H -0.126939 0.211317 0.167089 0.081 Uiso 1 1 calc R U . A 1
N14 N 0.0469(9) 0.1399(9) 0.1067(4) 0.074(3) Uani 1 1 d . U . . .
H14A H 0.026241 0.148291 0.087848 0.089 Uiso 1 1 calc R U . A 1
H14B H 0.086019 0.159542 0.108406 0.089 Uiso 1 1 calc R U . A 1
N15 N 0.0151(11) 0.0556(7) 0.1634(5) 0.096(4) Uani 1 1 d D U . . .
H15 H -0.024510 0.027425 0.160213 0.116 Uiso 1 1 calc R U . A 2
N16 N 0.0202(12) -0.0099(16) 0.2272(7) 0.139(9) Uani 1 1 d D U . . .
N17 N -0.1644(15) 0.2275(16) 0.2252(8) 0.165(10) Uani 1 1 d D U . . .
H17C H -0.191605 0.241955 0.237714 0.248 Uiso 1 1 calc R U . . .
H17D H -0.183703 0.230390 0.205843 0.248 Uiso 1 1 calc R U . . .
H17E H -0.153204 0.183802 0.229609 0.248 Uiso 1 1 calc R U . . .
O1 O 0.2080(6) 0.5921(6) 0.2479(3) 0.054(3) Uani 1 1 d . . . . .
O2 O 0.1294(5) 0.6079(5) 0.1942(3) 0.043(3) Uani 1 1 d . . . . .
O3 O 0.2656(6) 0.7062(6) 0.1585(3) 0.053(3) Uani 1 1 d . . . . .
O4 O 0.1387(7) 0.6529(6) 0.0761(3) 0.062(4) Uani 1 1 d . . . . .
O5 O 0.2585(5) 0.5993(5) 0.1110(2) 0.037(2) Uani 1 1 d . . . . .
O6 O 0.1618(5) 0.6062(5) 0.1396(3) 0.039(3) Uani 1 1 d . . . . .
O7 O 0.2524(4) 0.5788(5) 0.1942(2) 0.031(2) Uani 1 1 d . . . . .
O8 O 0.0375(5) 0.4287(6) 0.2067(3) 0.051(3) Uani 1 1 d . . . . .
O9 O 0.1719(5) 0.4852(5) 0.2129(2) 0.035(2) Uani 1 1 d . . . . .
O10 O 0.0852(5) 0.5073(5) 0.1565(3) 0.040(3) Uani 1 1 d . . . . .
O11 O 0.1029(5) 0.5154(5) 0.0954(3) 0.043(3) Uani 1 1 d . . . . .
O12 O 0.3887(6) 0.5796(6) 0.2244(3) 0.052(3) Uani 1 1 d . . . . .
O13 O 0.4199(6) 0.3752(7) 0.2438(3) 0.057(3) Uani 1 1 d . . . . .
O14 O 0.4967(5) 0.3939(6) 0.1606(3) 0.053(3) Uani 1 1 d . . . . .
O15 O 0.2406(6) 0.2055(7) 0.2329(3) 0.053(3) Uani 1 1 d . . . . .
O16 O 0.2232(6) 0.3950(6) 0.2628(3) 0.049(3) Uani 1 1 d . . . . .
O17 O 0.2169(4) 0.2538(5) 0.1749(2) 0.032(2) Uani 1 1 d . . . . .
O18 O 0.1571(5) 0.3578(5) 0.2017(2) 0.034(2) Uani 1 1 d . . . . .
O19 O 0.2871(5) 0.3299(5) 0.2176(2) 0.040(3) Uani 1 1 d . . . . .
O20 O 0.2745(8) 0.5855(7) 0.0292(3) 0.072(4) Uani 1 1 d . . . . .
O21 O 0.0708(7) 0.4623(7) 0.0329(3) 0.067(4) Uani 1 1 d . . . . .
O22 O -0.0160(5) 0.4521(6) 0.1096(3) 0.054(3) Uani 1 1 d . . . . .
O23 O 0.3106(5) 0.3626(5) 0.0688(2) 0.040(3) Uani 1 1 d . . . . .
O24 O 0.2432(6) 0.3118(6) 0.0173(3) 0.051(3) Uani 1 1 d . . . . .
O25 O 0.2574(6) 0.4494(6) 0.0283(2) 0.048(3) Uani 1 1 d . . . . .
O26 O 0.1938(5) 0.5230(6) 0.0634(2) 0.042(3) Uani 1 1 d . . . . .
O27 O 0.4397(6) 0.4285(7) 0.0706(3) 0.058(3) Uani 1 1 d . . . . .
O28 O 0.3027(5) 0.4590(5) 0.2209(2) 0.037(2) Uani 1 1 d . . . . .
O29 O 0.0801(5) 0.3792(5) 0.1512(3) 0.038(2) Uani 1 1 d . . . . .
O30 O 0.2091(5) 0.1442(5) 0.1264(3) 0.048(3) Uani 1 1 d . . . . .
O31 O 0.2338(5) 0.2674(5) 0.0934(2) 0.037(2) Uani 1 1 d . . . . .
O32 O 0.1413(5) 0.2743(5) 0.1261(2) 0.033(2) Uani 1 1 d . . . . .
O33 O 0.3883(5) 0.3504(5) 0.1173(2) 0.035(2) Uani 1 1 d . . . . .
O34 O 0.3184(5) 0.2440(5) 0.1388(2) 0.036(2) Uani 1 1 d . . . . .
O35 O 0.3819(5) 0.3333(5) 0.1785(2) 0.034(2) Uani 1 1 d . . . . .
O36 O 0.3343(5) 0.2174(6) 0.1976(2) 0.041(3) Uani 1 1 d . . . . .
O37 O 0.3216(5) 0.5101(5) 0.0779(2) 0.036(2) Uani 1 1 d . . . . .
O38 O 0.3983(5) 0.4820(5) 0.1268(2) 0.035(2) Uani 1 1 d . . . . .
O39 O 0.1834(5) 0.3767(6) 0.0589(2) 0.042(3) Uani 1 1 d . . . . .
O40 O 0.0919(5) 0.3850(5) 0.0900(3) 0.039(2) Uani 1 1 d . . . . .
O41 O 0.0759(5) 0.2420(5) 0.1769(3) 0.045(3) Uani 1 1 d . . . . .
O42 O 0.4382(5) 0.2131(6) 0.1678(3) 0.044(3) Uani 1 1 d . . . . .
O43 O 0.5388(5) 0.1349(5) 0.1459(2) 0.038(2) Uani 1 1 d . U . . .
O44 O -0.1042(5) 0.1254(5) 0.1100(3) 0.045(3) Uani 1 1 d . . . . .
O1W O 0.2436(9) 0.4278(8) 0.1408(5) 0.102(6) Uani 1 1 d . . . . .
O46 O 0.3624(6) 0.2242(6) 0.0802(3) 0.051(3) Uani 1 1 d . . . . .
O47 O 0.1069(7) 0.2504(7) 0.0608(3) 0.063(4) Uani 1 1 d . . . . .
O48 O 0.3954(5) 0.4579(5) 0.1885(2) 0.035(2) Uani 1 1 d . . . . .
O49 O 0.3381(5) 0.5769(5) 0.1596(2) 0.034(2) Uani 1 1 d . . . . .
Si1 Si 0.1012(2) 0.5897(2) 0.15806(11) 0.0365(10) Uani 1 1 d . . . . .
Si2 Si 0.1917(2) 0.5656(2) 0.21266(11) 0.0391(10) Uani 1 1 d . . . . .
Si3 Si 0.3710(2) 0.2499(2) 0.17026(10) 0.0363(10) Uani 1 1 d . . . . .
Si4 Si 0.2673(2) 0.2504(2) 0.20678(10) 0.0359(9) Uani 1 1 d . . . . .
Si5 Si 0.2484(2) 0.3715(2) 0.04272(10) 0.0407(10) Uani 1 1 d . . . . .
Si6 Si 0.2625(2) 0.5189(2) 0.04994(11) 0.0455(11) Uani 1 1 d . . . . .
V1 V 0.37952(13) 0.42746(14) 0.08966(6) 0.0366(6) Uani 1 1 d . . . . .
V2 V 0.34700(12) 0.56507(13) 0.11724(6) 0.0335(6) Uani 1 1 d . . . . .
V3 V 0.34136(12) 0.53272(13) 0.19975(6) 0.0333(6) Uani 1 1 d . . . . .
V4 V 0.41926(11) 0.40470(13) 0.15428(6) 0.0321(6) Uani 1 1 d . . . . .
V5 V 0.36459(12) 0.38867(14) 0.21413(6) 0.0344(6) Uani 1 1 d . . . . .
V6 V 0.25653(12) 0.62398(12) 0.15346(6) 0.0340(6) Uani 1 1 d . . . . .
V7 V 0.16757(14) 0.58664(14) 0.09491(7) 0.0417(7) Uani 1 1 d . . . . .
V8 V 0.09844(12) 0.43145(13) 0.18831(7) 0.0358(6) Uani 1 1 d . . . . .
V9 V 0.22747(13) 0.40431(13) 0.22763(6) 0.0351(6) Uani 1 1 d . . . . .
V10 V 0.12782(12) 0.29728(12) 0.16716(6) 0.0297(5) Uani 1 1 d . . . . .
V11 V 0.06175(12) 0.44701(13) 0.11888(7) 0.0382(6) Uani 1 1 d . . . . .
V12 V 0.12149(14) 0.45363(15) 0.06359(7) 0.0438(7) Uani 1 1 d . . . . .
V13 V 0.14624(13) 0.30537(14) 0.08453(6) 0.0362(6) Uani 1 1 d . . . . .
V14 V 0.22293(12) 0.22582(12) 0.13172(6) 0.0320(6) Uani 1 1 d . . . . .
V15 V 0.32728(13) 0.28273(13) 0.09786(6) 0.0357(6) 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 C2 1.41(3) . ?
C1 N1 1.47(3) . ?
C2 N2 1.49(3) . ?
C3 N2 1.41(3) . ?
C3 C4 1.47(3) . ?
C4 N3 1.46(3) . ?
C5 N4 1.477(18) . ?
C5 C6 1.482(19) . ?
C6 N5 1.515(18) . ?
C7 C8 1.43(4) . ?
C7 N5 1.51(4) . ?
C8 N6 1.56(4) . ?
C9 N7 1.38(3) . ?
C9 C10 1.434(18) . ?
C10 N8 1.51(3) . ?
C11 N8 1.47(3) . ?
C11 C12 1.49(4) . ?
C12 N9 1.44(3) . ?
C13 N10 1.48(3) . ?
C13 C14 1.54(4) . ?
C14 N11 1.49(3) . ?
C17 N14 1.44(3) . ?
C17 C18 1.56(4) . ?
C18 N15 1.55(4) . ?
C19 N15 1.533(14) . ?
C19 C20 1.572(19) . ?
C20 N16 1.502(10) . ?
C21 N11 1.510(18) . ?
C21 C22 1.537(18) . ?
C22 N17 1.478(18) . ?
Cd1 O42 2.188(11) . ?
Cd1 O43 2.235(10) . ?
Cd1 N4 2.25(2) . ?
Cd1 N6 2.27(2) . ?
Cd1 N5 2.40(3) . ?
Cd1 Cd2 3.4193(19) . ?
Cd2 O42 2.231(11) . ?
Cd2 N1 2.251(15) . ?
Cd2 O43 2.263(10) . ?
Cd2 N3 2.296(17) . ?
Cd2 N2 2.413(17) . ?
Cd3 O24 2.207(12) . ?
Cd3 O24 2.231(12) 7 ?
Cd3 N9 2.274(18) . ?
Cd3 N7 2.282(18) . ?
Cd3 N8 2.367(19) . ?
Cd3 Cd3 3.386(3) 7 ?
Cd4 N14 2.278(18) . ?
Cd4 N10 2.291(18) . ?
Cd4 N11 2.383(17) . ?
Cd4 O41 2.434(11) . ?
Cd4 O44 2.520(11) . ?
Cd4' N15 1.938(10) . ?
Cd4' O41 2.092(14) . ?
Cd4' N14 2.52(2) . ?
O1 Si2 1.621(12) . ?
O2 Si2 1.644(12) . ?
O2 Si1 1.649(12) . ?
O3 V6 1.613(11) . ?
O4 V7 1.593(12) . ?
O5 V6 1.933(10) . ?
O5 V7 1.935(11) . ?
O5 V2 1.936(10) . ?
O6 Si1 1.630(11) . ?
O6 V6 2.003(10) . ?
O6 V7 2.023(11) . ?
O7 Si2 1.618(10) . ?
O7 V6 2.009(10) . ?
O7 V3 2.034(9) . ?
O8 V8 1.602(10) . ?
O9 Si2 1.607(11) . ?
O9 V9 1.996(10) . ?
O9 V8 2.024(10) . ?
O10 Si1 1.626(10) . ?
O10 V8 2.018(12) . ?
O10 V11 2.024(11) . ?
O11 V12 1.924(12) . ?
O11 V7 1.927(11) . ?
O11 V11 1.950(11) . ?
O12 V3 1.628(12) . ?
O13 V5 1.629(12) . ?
O14 V4 1.606(11) . ?
O15 Si4 1.604(12) . ?
O16 V9 1.574(11) . ?
O17 Si4 1.624(11) . ?
O17 V14 1.999(10) . ?
O17 V10 2.017(9) . ?
O18 V8 1.911(11) . ?
O18 V9 1.940(10) . ?
O18 V10 1.943(10) . ?
O19 Si4 1.643(11) . ?
O19 V9 1.990(11) . ?
O19 V5 1.994(11) . ?
O20 Si6 1.618(14) . ?
O21 V12 1.596(13) . ?
O22 V11 1.610(11) . ?
O23 Si5 1.608(12) . ?
O23 V15 2.001(11) . ?
O23 V1 2.020(11) . ?
O24 Si5 1.600(11) . ?
O25 Si6 1.641(12) . ?
O25 Si5 1.655(13) . ?
O26 Si6 1.626(12) . ?
O26 V7 1.989(11) . ?
O26 V12 2.016(12) . ?
O27 V1 1.604(10) . ?
O28 V5 1.925(10) . ?
O28 V3 1.940(11) . ?
O28 V9 1.946(11) . ?
O29 V8 1.912(11) . ?
O29 V11 1.930(11) . ?
O29 V10 1.944(10) . ?
O30 V14 1.614(10) . ?
O31 V14 1.913(11) . ?
O31 V15 1.947(10) . ?
O31 V13 1.948(10) . ?
O32 V10 1.921(10) . ?
O32 V14 1.923(10) . ?
O32 V13 1.942(11) . ?
O33 V1 1.915(11) . ?
O33 V15 1.931(10) . ?
O33 V4 1.965(10) . ?
O34 Si3 1.636(11) . ?
O34 V15 1.986(10) . ?
O34 V14 1.995(10) . ?
O35 Si3 1.662(11) . ?
O35 V4 1.972(11) . ?
O35 V5 1.974(10) . ?
O36 Si4 1.635(11) . ?
O36 Si3 1.644(11) . ?
O37 Si6 1.616(11) . ?
O37 V1 2.021(11) . ?
O37 V2 2.034(10) . ?
O38 V4 1.933(10) . ?
O38 V1 1.935(11) . ?
O38 V2 1.939(10) . ?
O39 Si5 1.620(11) . ?
O39 V12 1.998(11) . ?
O39 V13 2.006(11) . ?
O40 V11 1.917(10) . ?
O40 V12 1.925(11) . ?
O40 V13 1.946(10) . ?
O41 V10 1.620(10) . ?
O42 Si3 1.586(10) . ?
O43 Si1 1.590(11) 3_545 ?
O44 V2 1.610(10) 3_445 ?
O46 V15 1.607(11) . ?
O47 V13 1.624(12) . ?
O48 V5 1.919(10) . ?
O48 V3 1.940(10) . ?
O48 V4 1.947(10) . ?
O49 V6 1.909(10) . ?
O49 V2 1.914(10) . ?
O49 V3 1.955(10) . ?
V1 V4 2.876(4) . ?
V1 V2 3.041(4) . ?
V1 V15 3.042(4) . ?
V2 V6 2.873(4) . ?
V3 V5 2.881(4) . ?
V3 V6 3.052(4) . ?
V4 V5 3.034(4) . ?
V5 V9 3.011(4) . ?
V6 V7 3.030(4) . ?
V7 V12 3.007(4) . ?
V8 V10 2.852(3) . ?
V8 V9 3.016(4) . ?
V8 V11 3.054(4) . ?
V10 V14 3.026(3) . ?
V11 V12 2.893(4) . ?
V12 V13 3.031(4) . ?
V13 V14 2.872(4) . ?
V14 V15 3.015(4) . ?

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
C2 C1 N1 117(2) . . ?
C1 C2 N2 115(2) . . ?
N2 C3 C4 111(2) . . ?
N3 C4 C3 114.4(19) . . ?
N4 C5 C6 105(3) . . ?
C5 C6 N5 115(3) . . ?
C8 C7 N5 115(3) . . ?
C7 C8 N6 112(3) . . ?
N7 C9 C10 117(3) . . ?
C9 C10 N8 113(2) . . ?
N8 C11 C12 113(2) . . ?
N9 C12 C11 112(2) . . ?
N10 C13 C14 107(3) . . ?
N11 C14 C13 114(3) . . ?
N14 C17 C18 111(3) . . ?
N15 C18 C17 110(3) . . ?
N15 C19 C20 96(2) . . ?
N16 C20 C19 108(3) . . ?
N11 C21 C22 126(3) . . ?
N17 C22 C21 100(3) . . ?
O42 Cd1 O43 80.5(4) . . ?
O42 Cd1 N4 99.0(7) . . ?
O43 Cd1 N4 102.7(7) . . ?
O42 Cd1 N6 113.3(7) . . ?
O43 Cd1 N6 95.3(7) . . ?
N4 Cd1 N6 145.3(10) . . ?
O42 Cd1 N5 111.8(7) . . ?
O43 Cd1 N5 167.5(7) . . ?
N4 Cd1 N5 77.9(9) . . ?
N6 Cd1 N5 78.4(9) . . ?
O42 Cd1 Cd2 39.8(3) . . ?
O43 Cd1 Cd2 40.8(3) . . ?
N4 Cd1 Cd2 105.5(7) . . ?
N6 Cd1 Cd2 107.5(7) . . ?
N5 Cd1 Cd2 151.4(6) . . ?
O42 Cd2 N1 108.8(5) . . ?
O42 Cd2 O43 79.0(4) . . ?
N1 Cd2 O43 97.4(5) . . ?
O42 Cd2 N3 98.8(5) . . ?
N1 Cd2 N3 145.8(6) . . ?
O43 Cd2 N3 107.6(5) . . ?
O42 Cd2 N2 173.3(5) . . ?
N1 Cd2 N2 76.5(6) . . ?
O43 Cd2 N2 104.6(5) . . ?
N3 Cd2 N2 74.8(6) . . ?
O42 Cd2 Cd1 38.8(3) . . ?
N1 Cd2 Cd1 105.9(4) . . ?
O43 Cd2 Cd1 40.2(3) . . ?
N3 Cd2 Cd1 108.3(5) . . ?
N2 Cd2 Cd1 144.7(4) . . ?
O24 Cd3 O24 80.6(4) . 7 ?
O24 Cd3 N9 96.3(6) . . ?
O24 Cd3 N9 113.5(6) 7 . ?
O24 Cd3 N7 109.9(6) . . ?
O24 Cd3 N7 94.2(5) 7 . ?
N9 Cd3 N7 144.7(7) . . ?
O24 Cd3 N8 173.0(6) . . ?
O24 Cd3 N8 100.7(5) 7 . ?
N9 Cd3 N8 76.9(7) . . ?
N7 Cd3 N8 77.0(7) . . ?
O24 Cd3 Cd3 40.5(3) . 7 ?
O24 Cd3 Cd3 40.0(3) 7 7 ?
N9 Cd3 Cd3 109.5(5) . 7 ?
N7 Cd3 Cd3 105.7(5) . 7 ?
N8 Cd3 Cd3 140.3(5) . 7 ?
N14 Cd4 N10 94.4(7) . . ?
N14 Cd4 N11 169.7(7) . . ?
N10 Cd4 N11 79.1(6) . . ?
N14 Cd4 O41 101.1(5) . . ?
N10 Cd4 O41 95.3(5) . . ?
N11 Cd4 O41 87.5(5) . . ?
N14 Cd4 O44 82.8(5) . . ?
N10 Cd4 O44 86.9(5) . . ?
N11 Cd4 O44 88.9(5) . . ?
O41 Cd4 O44 175.4(4) . . ?
N15 Cd4' O41 144.2(10) . . ?
N15 Cd4' N14 88.4(9) . . ?
O41 Cd4' N14 103.9(7) . . ?
C1 N1 Cd2 111.6(13) . . ?
C3 N2 C2 114.7(18) . . ?
C3 N2 Cd2 106.9(13) . . ?
C2 N2 Cd2 104.3(12) . . ?
C4 N3 Cd2 109.9(13) . . ?
C5 N4 Cd1 112(2) . . ?
C7 N5 C6 114(3) . . ?
C7 N5 Cd1 103.1(17) . . ?
C6 N5 Cd1 99.7(18) . . ?
C8 N6 Cd1 109.7(17) . . ?
C9 N7 Cd3 110.6(16) . . ?
C11 N8 C10 115(2) . . ?
C11 N8 Cd3 104.8(16) . . ?
C10 N8 Cd3 104.4(15) . . ?
C12 N9 Cd3 111.2(17) . . ?
C13 N10 Cd4 108.2(16) . . ?
C14 N11 C21 112(2) . . ?
C14 N11 Cd4 101.9(16) . . ?
C21 N11 Cd4 117.7(14) . . ?
C17 N14 Cd4 109.6(18) . . ?
C17 N14 Cd4' 90.7(18) . . ?
C19 N15 C18 99(2) . . ?
C19 N15 Cd4' 69.9(13) . . ?
C18 N15 Cd4' 88.3(16) . . ?
Si2 O2 Si1 120.9(6) . . ?
V6 O5 V7 103.1(5) . . ?
V6 O5 V2 95.9(5) . . ?
V7 O5 V2 149.9(6) . . ?
Si1 O6 V6 132.8(7) . . ?
Si1 O6 V7 127.5(6) . . ?
V6 O6 V7 97.6(4) . . ?
Si2 O7 V6 130.9(6) . . ?
Si2 O7 V3 129.3(6) . . ?
V6 O7 V3 98.1(4) . . ?
Si2 O9 V9 128.5(6) . . ?
Si2 O9 V8 131.9(6) . . ?
V9 O9 V8 97.3(4) . . ?
Si1 O10 V8 132.5(7) . . ?
Si1 O10 V11 128.4(7) . . ?
V8 O10 V11 98.1(4) . . ?
V12 O11 V7 102.7(6) . . ?
V12 O11 V11 96.6(5) . . ?
V7 O11 V11 148.4(6) . . ?
Si4 O17 V14 133.5(5) . . ?
Si4 O17 V10 128.6(6) . . ?
V14 O17 V10 97.8(4) . . ?
V8 O18 V9 103.1(4) . . ?
V8 O18 V10 95.5(5) . . ?
V9 O18 V10 149.6(6) . . ?
Si4 O19 V9 127.1(6) . . ?
Si4 O19 V5 132.9(7) . . ?
V9 O19 V5 98.2(5) . . ?
Si5 O23 V15 125.8(6) . . ?
Si5 O23 V1 134.4(6) . . ?
V15 O23 V1 98.3(5) . . ?
Si5 O24 Cd3 130.0(7) . . ?
Si5 O24 Cd3 127.8(7) . 7 ?
Cd3 O24 Cd3 99.4(4) . 7 ?
Si6 O25 Si5 121.7(7) . . ?
Si6 O26 V7 129.0(7) . . ?
Si6 O26 V12 131.6(7) . . ?
V7 O26 V12 97.3(5) . . ?
V5 O28 V3 96.4(5) . . ?
V5 O28 V9 102.1(5) . . ?
V3 O28 V9 150.5(6) . . ?
V8 O29 V11 105.3(5) . . ?
V8 O29 V10 95.4(5) . . ?
V11 O29 V10 148.7(6) . . ?
V14 O31 V15 102.7(5) . . ?
V14 O31 V13 96.1(4) . . ?
V15 O31 V13 148.5(6) . . ?
V10 O32 V14 103.8(5) . . ?
V10 O32 V13 148.2(5) . . ?
V14 O32 V13 96.0(4) . . ?
V1 O33 V15 104.5(5) . . ?
V1 O33 V4 95.7(4) . . ?
V15 O33 V4 147.4(6) . . ?
Si3 O34 V15 127.0(6) . . ?
Si3 O34 V14 132.2(6) . . ?
V15 O34 V14 98.4(5) . . ?
Si3 O35 V4 127.8(6) . . ?
Si3 O35 V5 131.7(6) . . ?
V4 O35 V5 100.5(4) . . ?
Si4 O36 Si3 122.3(7) . . ?
Si6 O37 V1 129.6(6) . . ?
Si6 O37 V2 131.8(6) . . ?
V1 O37 V2 97.2(5) . . ?
V4 O38 V1 96.1(4) . . ?
V4 O38 V2 147.4(6) . . ?
V1 O38 V2 103.5(5) . . ?
Si5 O39 V12 133.1(7) . . ?
Si5 O39 V13 128.3(6) . . ?
V12 O39 V13 98.4(5) . . ?
V11 O40 V12 97.7(5) . . ?
V11 O40 V13 146.0(6) . . ?
V12 O40 V13 103.1(5) . . ?
V10 O41 Cd4' 141.8(8) . . ?
V10 O41 Cd4 126.0(7) . . ?
Si3 O42 Cd1 120.8(6) . . ?
Si3 O42 Cd2 133.6(6) . . ?
Cd1 O42 Cd2 101.4(4) . . ?
Si1 O43 Cd1 119.1(6) 3_545 . ?
Si1 O43 Cd2 123.0(6) 3_545 . ?
Cd1 O43 Cd2 99.0(4) . . ?
V2 O44 Cd4 133.0(7) 3_445 . ?
V5 O48 V3 96.6(4) . . ?
V5 O48 V4 103.4(5) . . ?
V3 O48 V4 144.5(6) . . ?
V6 O49 V2 97.5(5) . . ?
V6 O49 V3 104.3(5) . . ?
V2 O49 V3 146.4(5) . . ?
O43 Si1 O10 111.8(6) 3_455 . ?
O43 Si1 O6 112.1(6) 3_455 . ?
O10 Si1 O6 109.9(5) . . ?
O43 Si1 O2 111.3(6) 3_455 . ?
O10 Si1 O2 107.0(6) . . ?
O6 Si1 O2 104.3(6) . . ?
O9 Si2 O7 112.0(5) . . ?
O9 Si2 O1 108.6(6) . . ?
O7 Si2 O1 111.2(6) . . ?
O9 Si2 O2 107.5(6) . . ?
O7 Si2 O2 106.8(6) . . ?
O1 Si2 O2 110.8(6) . . ?
O42 Si3 O34 113.4(6) . . ?
O42 Si3 O36 112.8(6) . . ?
O34 Si3 O36 105.5(6) . . ?
O42 Si3 O35 111.0(6) . . ?
O34 Si3 O35 107.8(5) . . ?
O36 Si3 O35 105.9(6) . . ?
O15 Si4 O17 113.1(6) . . ?
O15 Si4 O36 111.2(6) . . ?
O17 Si4 O36 105.6(6) . . ?
O15 Si4 O19 113.5(7) . . ?
O17 Si4 O19 108.3(5) . . ?
O36 Si4 O19 104.6(6) . . ?
O24 Si5 O23 112.7(6) . . ?
O24 Si5 O39 112.2(7) . . ?
O23 Si5 O39 109.1(6) . . ?
O24 Si5 O25 112.9(6) . . ?
O23 Si5 O25 104.3(6) . . ?
O39 Si5 O25 105.1(6) . . ?
O37 Si6 O20 110.5(7) . . ?
O37 Si6 O26 109.7(6) . . ?
O20 Si6 O26 112.6(7) . . ?
O37 Si6 O25 109.3(6) . . ?
O20 Si6 O25 109.2(7) . . ?
O26 Si6 O25 105.4(6) . . ?
O27 V1 O33 109.5(6) . . ?
O27 V1 O38 111.0(6) . . ?
O33 V1 O38 84.3(4) . . ?
O27 V1 O23 109.0(6) . . ?
O33 V1 O23 78.4(4) . . ?
O38 V1 O23 139.7(4) . . ?
O27 V1 O37 109.7(6) . . ?
O33 V1 O37 140.8(4) . . ?
O38 V1 O37 79.8(4) . . ?
O23 V1 O37 91.1(4) . . ?
O27 V1 V4 112.7(5) . . ?
O33 V1 V4 42.8(3) . . ?
O38 V1 V4 41.9(3) . . ?
O23 V1 V4 115.8(3) . . ?
O37 V1 V4 116.6(3) . . ?
O27 V1 V2 115.7(5) . . ?
O33 V1 V2 115.7(3) . . ?
O38 V1 V2 38.3(3) . . ?
O23 V1 V2 122.7(3) . . ?
O37 V1 V2 41.6(3) . . ?
V4 V1 V2 77.74(10) . . ?
O27 V1 V15 113.1(5) . . ?
O33 V1 V15 37.9(3) . . ?
O38 V1 V15 115.6(3) . . ?
O23 V1 V15 40.6(3) . . ?
O37 V1 V15 123.2(3) . . ?
V4 V1 V15 78.33(10) . . ?
V2 V1 V15 130.78(11) . . ?
O44 V2 O49 105.1(5) 3 . ?
O44 V2 O5 109.7(5) 3 . ?
O49 V2 O5 82.6(4) . . ?
O44 V2 O38 107.5(5) 3 . ?
O49 V2 O38 91.0(4) . . ?
O5 V2 O38 142.6(4) . . ?
O44 V2 O37 107.6(5) 3 . ?
O49 V2 O37 147.3(4) . . ?
O5 V2 O37 86.4(4) . . ?
O38 V2 O37 79.4(4) . . ?
O44 V2 V6 107.8(4) 3 . ?
O49 V2 V6 41.2(3) . . ?
O5 V2 V6 42.0(3) . . ?
O38 V2 V6 126.3(3) . . ?
O37 V2 V6 124.8(3) . . ?
O44 V2 V1 111.8(4) 3 . ?
O49 V2 V1 123.5(3) . . ?
O5 V2 V1 120.4(3) . . ?
O38 V2 V1 38.2(3) . . ?
O37 V2 V1 41.3(3) . . ?
V6 V2 V1 140.37(11) . . ?
O12 V3 O48 105.6(5) . . ?
O12 V3 O28 110.0(6) . . ?
O48 V3 O28 82.6(4) . . ?
O12 V3 O49 107.2(5) . . ?
O48 V3 O49 92.3(4) . . ?
O28 V3 O49 142.5(4) . . ?
O12 V3 O7 106.6(5) . . ?
O48 V3 O7 147.8(4) . . ?
O28 V3 O7 86.9(4) . . ?
O49 V3 O7 77.9(4) . . ?
O12 V3 V5 109.1(5) . . ?
O48 V3 V5 41.4(3) . . ?
O28 V3 V5 41.6(3) . . ?
O49 V3 V5 127.1(3) . . ?
O7 V3 V5 124.7(3) . . ?
O12 V3 V6 110.8(5) . . ?
O48 V3 V6 124.1(3) . . ?
O28 V3 V6 120.4(3) . . ?
O49 V3 V6 37.3(3) . . ?
O7 V3 V6 40.7(3) . . ?
V5 V3 V6 140.10(11) . . ?
O14 V4 O38 109.6(6) . . ?
O14 V4 O48 107.3(6) . . ?
O38 V4 O48 91.0(4) . . ?
O14 V4 O33 105.8(5) . . ?
O38 V4 O33 83.0(4) . . ?
O48 V4 O33 146.5(4) . . ?
O14 V4 O35 106.3(5) . . ?
O38 V4 O35 144.1(4) . . ?
O48 V4 O35 77.6(4) . . ?
O33 V4 O35 88.1(4) . . ?
O14 V4 V1 109.0(5) . . ?
O38 V4 V1 42.0(3) . . ?
O48 V4 V1 128.0(3) . . ?
O33 V4 V1 41.5(3) . . ?
O35 V4 V1 124.3(3) . . ?
O14 V4 V5 109.3(5) . . ?
O38 V4 V5 123.0(3) . . ?
O48 V4 V5 38.0(3) . . ?
O33 V4 V5 123.1(3) . . ?
O35 V4 V5 39.8(3) . . ?
V1 V4 V5 141.65(11) . . ?
O13 V5 O48 109.0(6) . . ?
O13 V5 O28 113.4(6) . . ?
O48 V5 O28 83.5(4) . . ?
O13 V5 O35 111.1(6) . . ?
O48 V5 O35 78.2(4) . . ?
O28 V5 O35 135.3(4) . . ?
O13 V5 O19 109.3(6) . . ?
O48 V5 O19 141.6(4) . . ?
O28 V5 O19 79.9(5) . . ?
O35 V5 O19 89.7(4) . . ?
O13 V5 V3 114.0(5) . . ?
O48 V5 V3 42.0(3) . . ?
O28 V5 V3 42.0(3) . . ?
O35 V5 V3 113.2(3) . . ?
O19 V5 V3 117.1(3) . . ?
O13 V5 V9 115.8(5) . . ?
O48 V5 V9 117.0(3) . . ?
O28 V5 V9 39.2(3) . . ?
O35 V5 V9 120.0(3) . . ?
O19 V5 V9 40.9(3) . . ?
V3 V5 V9 79.24(9) . . ?
O13 V5 V4 113.7(5) . . ?
O48 V5 V4 38.6(3) . . ?
O28 V5 V4 114.0(3) . . ?
O35 V5 V4 39.7(3) . . ?
O19 V5 V4 122.2(3) . . ?
V3 V5 V4 77.44(9) . . ?
V9 V5 V4 130.33(11) . . ?
O3 V6 O49 111.5(5) . . ?
O3 V6 O5 111.0(6) . . ?
O49 V6 O5 82.8(4) . . ?
O3 V6 O6 107.5(5) . . ?
O49 V6 O6 140.8(4) . . ?
O5 V6 O6 79.8(4) . . ?
O3 V6 O7 108.9(6) . . ?
O49 V6 O7 79.6(4) . . ?
O5 V6 O7 139.9(4) . . ?
O6 V6 O7 91.7(4) . . ?
O3 V6 V2 113.3(4) . . ?
O49 V6 V2 41.3(3) . . ?
O5 V6 V2 42.1(3) . . ?
O6 V6 V2 117.2(3) . . ?
O7 V6 V2 116.1(3) . . ?
O3 V6 V7 113.4(5) . . ?
O49 V6 V7 115.2(3) . . ?
O5 V6 V7 38.5(3) . . ?
O6 V6 V7 41.4(3) . . ?
O7 V6 V7 123.7(3) . . ?
V2 V6 V7 78.53(10) . . ?
O3 V6 V3 115.7(5) . . ?
O49 V6 V3 38.4(3) . . ?
O5 V6 V3 114.2(3) . . ?
O6 V6 V3 123.4(3) . . ?
O7 V6 V3 41.3(3) . . ?
V2 V6 V3 77.31(9) . . ?
V7 V6 V3 130.58(11) . . ?
O4 V7 O11 111.7(6) . . ?
O4 V7 O5 111.2(6) . . ?
O11 V7 O5 137.1(5) . . ?
O4 V7 O26 104.9(6) . . ?
O11 V7 O26 80.2(5) . . ?
O5 V7 O26 88.9(4) . . ?
O4 V7 O6 106.4(6) . . ?
O11 V7 O6 88.9(5) . . ?
O5 V7 O6 79.3(4) . . ?
O26 V7 O6 148.7(4) . . ?
O4 V7 V12 112.3(5) . . ?
O11 V7 V12 38.6(4) . . ?
O5 V7 V12 120.3(3) . . ?
O26 V7 V12 41.7(3) . . ?
O6 V7 V12 123.0(3) . . ?
O4 V7 V6 112.7(5) . . ?
O11 V7 V6 120.0(4) . . ?
O5 V7 V6 38.4(3) . . ?
O26 V7 V6 123.0(3) . . ?
O6 V7 V6 40.9(3) . . ?
V12 V7 V6 134.99(12) . . ?
O8 V8 O18 109.6(6) . . ?
O8 V8 O29 110.0(5) . . ?
O18 V8 O29 84.7(4) . . ?
O8 V8 O10 109.7(6) . . ?
O18 V8 O10 140.4(4) . . ?
O29 V8 O10 78.5(4) . . ?
O8 V8 O9 109.7(5) . . ?
O18 V8 O9 79.7(4) . . ?
O29 V8 O9 140.1(4) . . ?
O10 V8 O9 90.7(4) . . ?
O8 V8 V10 111.0(4) . . ?
O18 V8 V10 42.7(3) . . ?
O29 V8 V10 42.7(3) . . ?
O10 V8 V10 116.6(3) . . ?
O9 V8 V10 117.4(3) . . ?
O8 V8 V9 114.0(5) . . ?
O18 V8 V9 38.8(3) . . ?
O29 V8 V9 116.5(3) . . ?
O10 V8 V9 122.9(3) . . ?
O9 V8 V9 41.0(3) . . ?
V10 V8 V9 79.28(9) . . ?
O8 V8 V11 114.2(5) . . ?
O18 V8 V11 115.8(3) . . ?
O29 V8 V11 37.6(3) . . ?
O10 V8 V11 41.0(3) . . ?
O9 V8 V11 122.8(3) . . ?
V10 V8 V11 78.28(10) . . ?
V9 V8 V11 131.40(11) . . ?
O16 V9 O18 112.3(5) . . ?
O16 V9 O28 111.9(6) . . ?
O18 V9 O28 135.7(4) . . ?
O16 V9 O19 105.3(5) . . ?
O18 V9 O19 88.5(4) . . ?
O28 V9 O19 79.5(4) . . ?
O16 V9 O9 107.2(5) . . ?
O18 V9 O9 79.7(4) . . ?
O28 V9 O9 87.9(4) . . ?
O19 V9 O9 147.5(4) . . ?
O16 V9 V5 112.0(5) . . ?
O18 V9 V5 119.4(3) . . ?
O28 V9 V5 38.7(3) . . ?
O19 V9 V5 41.0(3) . . ?
O9 V9 V5 122.2(3) . . ?
O16 V9 V8 114.2(5) . . ?
O18 V9 V8 38.1(3) . . ?
O28 V9 V8 119.0(3) . . ?
O19 V9 V8 121.9(3) . . ?
O9 V9 V8 41.7(3) . . ?
V5 V9 V8 133.79(11) . . ?
O41 V10 O32 106.8(5) . . ?
O41 V10 O18 109.6(5) . . ?
O32 V10 O18 143.4(4) . . ?
O41 V10 O29 108.0(5) . . ?
O32 V10 O29 89.1(4) . . ?
O18 V10 O29 82.9(4) . . ?
O41 V10 O17 108.1(5) . . ?
O32 V10 O17 78.8(4) . . ?
O18 V10 O17 86.8(4) . . ?
O29 V10 O17 143.9(4) . . ?
O41 V10 V8 109.4(4) . . ?
O32 V10 V8 125.8(3) . . ?
O18 V10 V8 41.8(3) . . ?
O29 V10 V8 41.9(3) . . ?
O17 V10 V8 124.0(3) . . ?
O41 V10 V14 110.2(4) . . ?
O32 V10 V14 38.1(3) . . ?
O18 V10 V14 121.6(3) . . ?
O29 V10 V14 121.5(3) . . ?
O17 V10 V14 40.9(3) . . ?
V8 V10 V14 140.43(11) . . ?
O22 V11 O40 106.4(6) . . ?
O22 V11 O29 108.1(6) . . ?
O40 V11 O29 90.8(4) . . ?
O22 V11 O11 109.0(6) . . ?
O40 V11 O11 82.1(5) . . ?
O29 V11 O11 142.7(4) . . ?
O22 V11 O10 106.5(5) . . ?
O40 V11 O10 147.0(4) . . ?
O29 V11 O10 78.0(4) . . ?
O11 V11 O10 88.3(5) . . ?
O22 V11 V12 108.8(5) . . ?
O40 V11 V12 41.3(3) . . ?
O29 V11 V12 125.9(3) . . ?
O11 V11 V12 41.3(3) . . ?
O10 V11 V12 125.5(3) . . ?
O22 V11 V8 110.7(5) . . ?
O40 V11 V8 122.9(3) . . ?
O29 V11 V8 37.2(3) . . ?
O11 V11 V8 122.1(3) . . ?
O10 V11 V8 40.9(3) . . ?
V12 V11 V8 140.46(12) . . ?
O21 V12 O11 111.9(6) . . ?
O21 V12 O40 110.8(6) . . ?
O11 V12 O40 82.6(5) . . ?
O21 V12 O39 110.3(6) . . ?
O11 V12 O39 137.7(5) . . ?
O40 V12 O39 79.5(4) . . ?
O21 V12 O26 109.1(6) . . ?
O11 V12 O26 79.6(4) . . ?
O40 V12 O26 140.0(5) . . ?
O39 V12 O26 90.2(5) . . ?
O21 V12 V11 113.9(6) . . ?
O11 V12 V11 42.1(3) . . ?
O40 V12 V11 41.0(3) . . ?
O39 V12 V11 114.6(3) . . ?
O26 V12 V11 116.5(3) . . ?
O21 V12 V7 115.1(5) . . ?
O11 V12 V7 38.7(3) . . ?
O40 V12 V7 114.9(3) . . ?
O39 V12 V7 121.2(4) . . ?
O26 V12 V7 41.0(3) . . ?
V11 V12 V7 78.44(10) . . ?
O21 V12 V13 114.7(5) . . ?
O11 V12 V13 114.1(3) . . ?
O40 V12 V13 38.7(3) . . ?
O39 V12 V13 40.9(3) . . ?
O26 V12 V13 122.5(3) . . ?
V11 V12 V13 77.12(10) . . ?
V7 V12 V13 129.86(12) . . ?
O47 V13 O32 108.2(6) . . ?
O47 V13 O40 110.5(6) . . ?
O32 V13 O40 90.9(4) . . ?
O47 V13 O31 104.5(6) . . ?
O32 V13 O31 82.7(4) . . ?
O40 V13 O31 144.7(4) . . ?
O47 V13 O39 106.7(6) . . ?
O32 V13 O39 145.1(4) . . ?
O40 V13 O39 78.8(4) . . ?
O31 V13 O39 86.9(4) . . ?
O47 V13 V14 106.8(5) . . ?
O32 V13 V14 41.8(3) . . ?
O40 V13 V14 127.2(3) . . ?
O31 V13 V14 41.5(3) . . ?
O39 V13 V14 123.8(3) . . ?
O47 V13 V12 112.1(5) . . ?
O32 V13 V12 123.3(3) . . ?
O40 V13 V12 38.2(3) . . ?
O31 V13 V12 121.9(3) . . ?
O39 V13 V12 40.7(3) . . ?
V14 V13 V12 141.04(12) . . ?
O30 V14 O31 108.9(6) . . ?
O30 V14 O32 108.8(5) . . ?
O31 V14 O32 84.1(4) . . ?
O30 V14 O34 110.3(5) . . ?
O31 V14 O34 79.7(4) . . ?
O32 V14 O34 140.7(4) . . ?
O30 V14 O17 111.6(5) . . ?
O31 V14 O17 139.3(4) . . ?
O32 V14 O17 79.2(4) . . ?
O34 V14 O17 90.2(4) . . ?
O30 V14 V13 110.5(5) . . ?
O31 V14 V13 42.4(3) . . ?
O32 V14 V13 42.3(3) . . ?
O34 V14 V13 116.9(3) . . ?
O17 V14 V13 116.0(3) . . ?
O30 V14 V15 114.2(4) . . ?
O31 V14 V15 39.1(3) . . ?
O32 V14 V15 116.4(3) . . ?
O34 V14 V15 40.7(3) . . ?
O17 V14 V15 121.5(3) . . ?
V13 V14 V15 79.07(10) . . ?
O30 V14 V10 113.9(4) . . ?
O31 V14 V10 115.7(3) . . ?
O32 V14 V10 38.1(3) . . ?
O34 V14 V10 123.3(3) . . ?
O17 V14 V10 41.3(3) . . ?
V13 V14 V10 78.05(9) . . ?
V15 V14 V10 131.33(10) . . ?
O46 V15 O33 112.0(5) . . ?
O46 V15 O31 111.2(6) . . ?
O33 V15 O31 136.8(4) . . ?
O46 V15 O34 106.4(5) . . ?
O33 V15 O34 89.8(5) . . ?
O31 V15 O34 79.1(4) . . ?
O46 V15 O23 106.4(5) . . ?
O33 V15 O23 78.5(4) . . ?
O31 V15 O23 88.6(5) . . ?
O34 V15 O23 147.1(4) . . ?
O46 V15 V14 113.2(4) . . ?
O33 V15 V14 120.1(3) . . ?
O31 V15 V14 38.2(3) . . ?
O34 V15 V14 40.9(3) . . ?
O23 V15 V14 121.8(3) . . ?
O46 V15 V1 113.2(4) . . ?
O33 V15 V1 37.5(3) . . ?
O31 V15 V1 119.8(3) . . ?
O34 V15 V1 122.5(3) . . ?
O23 V15 V1 41.1(3) . . ?
V14 V15 V1 133.61(10) . . ?

_refine_diff_density_max         4.195
_refine_diff_density_min         -3.168
_refine_diff_density_rms         0.235




####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2095729'
loop_
_audit_author_name
_audit_author_address
'Yu Shi'
;Hebei Normal University
China
;
_audit_update_record             
;
2022-01-21 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT241_3                   
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         C8 Check 
RESPONSE: RIGU restraints were applied to atoms in the disordered
chains. Several of the atoms were still not ideally shaped, however, this
does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT306_3                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O1 Check 
RESPONSE: This alert is from the missing H-atoms of the water molecule. 
We tried to add the H-atoms of the water, but they were not 
sucessfully included in the model.These atoms were omitted from
the model, but were included in the formula for the calculation of
intensive properties.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H76 Co4 N16 O46 Si4 V16 H2O 10H2O'
_chemical_formula_sum            'C24 H98 Co4 N16 O57 Si4 V16'
_chemical_formula_weight         2686.30

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'
'-x, -y, -z'

_cell_length_a                   12.8549(13)
_cell_length_b                   13.2678(13)
_cell_length_c                   14.8024(14)
_cell_angle_alpha                69.796(2)
_cell_angle_beta                 64.329(2)
_cell_angle_gamma                81.152(2)
_cell_volume                     2135.4(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    13452
_cell_measurement_theta_min      28.320
_cell_measurement_theta_max      1.607

_exptl_crystal_description       strip
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_F_000             1342
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.575
_shelx_estimated_absorpt_T_min   0.683
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8308
_exptl_absorpt_correction_T_max  0.9257
_exptl_absorpt_process_details   'SADABS (Bruker, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13452
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.607
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             9772
_reflns_number_gt                6908
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0603P)²+0.4590P] 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         9772
_refine_ls_number_parameters     502
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1313
_refine_ls_wR_factor_gt          0.1181
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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 -0.3122(6) 0.5618(5) 1.0398(5) 0.067(2) Uani 1 1 d . . . . .
H1A H -0.339774 0.558459 1.113026 0.081 Uiso 1 1 calc R U . . .
H1B H -0.363233 0.519195 1.034771 0.081 Uiso 1 1 calc R U . . .
C2 C -0.3124(6) 0.6780(6) 0.9713(6) 0.072(2) Uani 1 1 d . . . . .
H2A H -0.391556 0.702396 0.986500 0.087 Uiso 1 1 calc R U . . .
H2B H -0.276031 0.722813 0.989055 0.087 Uiso 1 1 calc R U . . .
C3 C -0.3200(6) 0.6706(6) 0.8071(6) 0.078(2) Uani 1 1 d . . . . .
H3A H -0.290423 0.714548 0.733583 0.093 Uiso 1 1 calc R U . . .
H3B H -0.399371 0.692090 0.841307 0.093 Uiso 1 1 calc R U . . .
C4 C -0.3173(5) 0.5542(5) 0.8136(5) 0.0613(18) Uani 1 1 d . . . . .
H4A H -0.360327 0.511423 0.886020 0.074 Uiso 1 1 calc R U . . .
H4B H -0.353497 0.546800 0.770785 0.074 Uiso 1 1 calc R U . . .
C5 C -0.1368(7) 0.5474(6) 0.6597(5) 0.071(2) Uani 1 1 d . . . . .
H5A H -0.173463 0.611509 0.629610 0.085 Uiso 1 1 calc R U . . .
H5B H -0.144160 0.490874 0.635323 0.085 Uiso 1 1 calc R U . . .
C6 C -0.0105(7) 0.5696(6) 0.6212(5) 0.077(2) Uani 1 1 d . . . . .
H6A H 0.030045 0.503408 0.640739 0.092 Uiso 1 1 calc R U . . .
H6B H 0.023855 0.600279 0.544912 0.092 Uiso 1 1 calc R U . . .
C7 C -0.5980(7) -0.0858(6) 1.4312(5) 0.073(2) Uani 1 1 d . U . . .
H7A H -0.616178 -0.128586 1.504066 0.087 Uiso 1 1 calc R U . . .
H7B H -0.528912 -0.045216 1.406329 0.087 Uiso 1 1 calc R U . . .
C8 C -0.6888(12) -0.0130(10) 1.4282(8) 0.177(7) Uani 1 1 d . U . . .
H8A H -0.679012 0.047445 1.446327 0.213 Uiso 1 1 calc R U . . .
H8B H -0.760636 -0.047925 1.482120 0.213 Uiso 1 1 calc R U . . .
C9 C -0.6286(7) -0.2642(6) 1.4273(5) 0.073(2) Uani 1 1 d . . . . .
H9A H -0.637427 -0.286094 1.499852 0.088 Uiso 1 1 calc R U . . .
H9B H -0.580137 -0.316842 1.395201 0.088 Uiso 1 1 calc R U . . .
C10 C -0.7455(6) -0.2608(6) 1.4253(5) 0.078(2) Uani 1 1 d . . . . .
H10A H -0.773951 -0.333485 1.451261 0.093 Uiso 1 1 calc R U . . .
H10B H -0.799381 -0.221963 1.471718 0.093 Uiso 1 1 calc R U . . .
C11 C -0.7095(5) -0.2798(5) 1.2512(5) 0.0569(16) Uani 1 1 d . . . . .
H11A H -0.749614 -0.255405 1.204916 0.068 Uiso 1 1 calc R U . . .
H11B H -0.735685 -0.351983 1.296731 0.068 Uiso 1 1 calc R U . . .
C12 C -0.5826(5) -0.2826(4) 1.1859(5) 0.0564(16) Uani 1 1 d . . . . .
H12A H -0.543921 -0.324613 1.230650 0.068 Uiso 1 1 calc R U . . .
H12B H -0.568393 -0.316770 1.133261 0.068 Uiso 1 1 calc R U . . .
N1 N -0.1955(4) 0.5191(4) 1.0041(3) 0.0480(12) Uani 1 1 d . . . . .
H1C H -0.198136 0.447767 1.023572 0.058 Uiso 1 1 calc R U . . .
H1D H -0.157340 0.536236 1.034516 0.058 Uiso 1 1 calc R U . . .
N2 N -0.2510(4) 0.6906(4) 0.8576(4) 0.0590(14) Uani 1 1 d . . . . .
H2 H -0.221163 0.764033 0.820563 0.071 Uiso 1 1 calc R U . . .
N3 N -0.1967(4) 0.5149(4) 0.7758(4) 0.0499(12) Uani 1 1 d . . . . .
H3 H -0.196274 0.436364 0.804166 0.060 Uiso 1 1 calc R U . . .
N4 N -0.0016(5) 0.6459(4) 0.6705(3) 0.0548(13) Uani 1 1 d . . . . .
H4C H -0.027783 0.710425 0.644150 0.066 Uiso 1 1 calc R U . . .
H4D H 0.071407 0.652139 0.658807 0.066 Uiso 1 1 calc R U . . .
N5 N -0.5724(4) -0.1579(4) 1.3697(3) 0.0462(12) Uani 1 1 d . . . . .
H5 H -0.488735 -0.170063 1.341436 0.055 Uiso 1 1 calc R U . . .
N6 N -0.6993(5) 0.0279(4) 1.3274(4) 0.0658(16) Uani 1 1 d . U . . .
H6C H -0.666510 0.092273 1.291570 0.079 Uiso 1 1 calc R U . . .
H6D H -0.773520 0.035145 1.338823 0.079 Uiso 1 1 calc R U . . .
N7 N -0.7398(4) -0.2080(4) 1.3170(4) 0.0447(11) Uani 1 1 d . . . . .
H7 H -0.815892 -0.176745 1.323440 0.054 Uiso 1 1 calc R U . . .
N8 N -0.5358(4) -0.1733(3) 1.1335(4) 0.0434(11) Uani 1 1 d . . . . .
H8C H -0.547808 -0.143559 1.074914 0.052 Uiso 1 1 calc R U . . .
H8D H -0.460106 -0.175550 1.115619 0.052 Uiso 1 1 calc R U . . .
O1 O 0.000000 0.000000 1.000000 0.166(5) Uani 1 2 d S . P . .
O2 O 0.0176(3) 0.4575(2) 0.8356(3) 0.0339(8) Uani 1 1 d . . . . .
O3 O -0.4690(3) 0.0172(3) 1.1605(3) 0.0336(8) Uani 1 1 d . . . . .
O4 O 0.3411(3) 0.2985(3) 0.7742(3) 0.0382(8) Uani 1 1 d . . . . .
O5 O -0.3168(3) 0.3211(3) 0.9918(3) 0.0392(9) Uani 1 1 d . . . . .
O6 O -0.3325(3) -0.1827(3) 1.4368(3) 0.0492(10) Uani 1 1 d . . . . .
O7 O -0.0085(3) -0.2927(3) 1.3647(3) 0.0439(9) Uani 1 1 d . . . . .
O8 O 0.1156(3) 0.2689(2) 0.9482(2) 0.0265(7) Uani 1 1 d . . . . .
O9 O -0.1028(3) 0.2760(2) 1.0240(2) 0.0276(7) Uani 1 1 d . . . . .
O10 O 0.0959(3) 0.1138(2) 1.1304(2) 0.0310(7) Uani 1 1 d . . . . .
O11 O -0.1183(3) 0.1337(2) 1.2143(2) 0.0301(7) Uani 1 1 d . . . . .
O12 O -0.2775(3) 0.1296(2) 1.1455(2) 0.0287(7) Uani 1 1 d . . . . .
O13 O -0.2577(3) 0.1032(2) 0.9784(2) 0.0296(7) Uani 1 1 d . . . . .
O14 O 0.0905(3) -0.0901(2) 1.2064(2) 0.0295(7) Uani 1 1 d . . . . .
O15 O -0.1259(3) -0.0948(2) 1.2978(2) 0.0305(7) Uani 1 1 d . . . . .
O16 O 0.0969(3) -0.2677(2) 1.1453(2) 0.0267(7) Uani 1 1 d . . . . .
O17 O -0.1216(3) -0.2585(2) 1.2225(2) 0.0267(7) Uani 1 1 d . . . . .
O18 O -0.6910(3) 0.0115(3) 1.1328(3) 0.0365(8) Uani 1 1 d . . . . .
O19 O -0.2877(3) -0.0981(2) 1.2310(2) 0.0295(7) Uani 1 1 d . . . . .
O20 O -0.3111(3) 0.0266(3) 1.3413(2) 0.0334(8) Uani 1 1 d . . . . .
O21 O -0.0040(3) 0.0240(3) 1.3608(3) 0.0480(10) Uani 1 1 d . . . . .
O22 O 0.0104(3) 0.3294(3) 1.1344(3) 0.0380(8) Uani 1 1 d . . . . .
O23 O -0.3166(3) 0.2413(3) 1.2781(3) 0.0471(10) Uani 1 1 d . . . . .
O24 O -0.2662(3) -0.0978(2) 1.0557(2) 0.0273(7) Uani 1 1 d . . . . .
Si1 Si -0.26332(11) -0.09030(11) 1.32773(10) 0.0296(3) Uani 1 1 d . . . . .
Si2 Si -0.25566(12) 0.13634(11) 1.24359(10) 0.0311(3) Uani 1 1 d . . . . .
V1 V -0.33013(6) 0.01236(6) 1.12052(6) 0.02445(17) Uani 1 1 d . . . . .
V2 V -0.22075(7) 0.23002(6) 0.99583(6) 0.02629(18) Uani 1 1 d . . . . .
V3 V 0.01210(7) 0.32502(6) 0.88076(6) 0.02540(18) Uani 1 1 d . . . . .
V4 V 0.23455(6) 0.21559(6) 0.83819(6) 0.02482(17) Uani 1 1 d . . . . .
V5 V 0.00337(7) 0.23451(6) 1.09159(6) 0.02604(18) Uani 1 1 d . . . . .
V6 V -0.01371(7) 0.01832(6) 1.25807(6) 0.02631(18) Uani 1 1 d . . . . .
V7 V -0.00972(7) -0.21095(6) 1.25629(6) 0.02731(18) Uani 1 1 d . . . . .
V8 V -0.78786(7) 0.00685(6) 1.09106(6) 0.02556(18) Uani 1 1 d . . . . .
Co1 Co -0.10539(6) 0.58085(5) 0.83642(5) 0.03161(16) Uani 1 1 d . . . . .
Co2 Co -0.61795(5) -0.07893(5) 1.23726(5) 0.02835(15) 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 N1 1.453(7) . ?
C1 C2 1.525(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.477(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.483(8) . ?
C3 C4 1.509(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N3 1.480(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N3 1.475(7) . ?
C5 C6 1.509(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N4 1.479(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.402(11) . ?
C7 N5 1.448(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N6 1.460(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N5 1.479(8) . ?
C9 C10 1.509(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N7 1.483(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N7 1.486(7) . ?
C11 C12 1.496(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N8 1.468(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
N1 Co1 2.137(4) . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N2 Co1 2.166(5) . ?
N2 H2 0.9800 . ?
N3 Co1 2.172(5) . ?
N3 H3 0.9800 . ?
N4 Co1 2.147(4) . ?
N4 H4C 0.8900 . ?
N4 H4D 0.8900 . ?
N5 Co2 2.162(4) . ?
N5 H5 0.9800 . ?
N6 Co2 2.127(5) . ?
N6 H6C 0.8900 . ?
N6 H6D 0.8900 . ?
N7 Co2 2.147(4) . ?
N7 H7 0.9800 . ?
N8 Co2 2.135(4) . ?
N8 H8C 0.8900 . ?
N8 H8D 0.8900 . ?
O2 V3 1.652(3) . ?
O2 Co1 2.093(3) . ?
O3 V1 1.617(3) . ?
O3 Co2 2.109(3) . ?
O4 V4 1.614(3) . ?
O5 V2 1.595(3) . ?
O6 Si1 1.620(3) . ?
O7 V7 1.603(3) . ?
O8 V3 1.911(3) . ?
O8 V5 1.917(3) . ?
O8 V4 1.949(3) . ?
O9 V3 1.931(3) . ?
O9 V5 1.934(3) . ?
O9 V2 1.962(3) . ?
O10 V5 1.918(3) . ?
O10 V8 1.936(3) 1_655 ?
O10 V6 1.936(3) . ?
O11 Si2 1.624(3) . ?
O11 V6 2.002(3) . ?
O11 V5 2.009(3) . ?
O12 Si2 1.627(3) . ?
O12 V1 1.988(3) . ?
O12 V2 2.018(3) . ?
O13 V1 1.908(3) . ?
O13 V2 1.942(3) . ?
O13 V8 1.946(3) 2_457 ?
O14 V6 1.931(3) . ?
O14 V7 1.941(3) . ?
O14 V8 1.951(3) 1_655 ?
O15 Si1 1.621(3) . ?
O15 V6 1.999(3) . ?
O15 V7 2.034(3) . ?
O16 V3 1.921(3) 2_557 ?
O16 V7 1.931(3) . ?
O16 V2 1.947(3) 2_557 ?
O17 V4 1.940(3) 2_557 ?
O17 V3 1.945(3) 2_557 ?
O17 V7 1.959(3) . ?
O18 V8 1.629(3) . ?
O18 Co2 2.084(3) . ?
O19 Si1 1.631(3) . ?
O19 V1 1.997(3) . ?
O19 V4 2.029(3) 2_557 ?
O20 Si1 1.624(3) . ?
O20 Si2 1.640(3) . ?
O21 V6 1.607(3) . ?
O22 V5 1.622(3) . ?
O22 Co1 2.087(4) 2_567 ?
O23 Si2 1.620(3) . ?
O24 V1 1.910(3) . ?
O24 V4 1.932(3) 2_557 ?
O24 V8 1.949(3) 2_457 ?
Si1 Si2 2.8287(19) . ?
V1 V8 2.9138(11) 2_457 ?
V1 V2 3.0071(11) . ?
V1 V4 3.0432(11) 2_557 ?
V2 V3 2.9513(11) . ?
V3 V5 2.8885(11) . ?
V3 V4 2.9113(11) . ?
V3 V7 2.9318(11) 2_557 ?
V5 V6 3.0317(11) . ?
V6 V8 2.9102(11) 1_655 ?
V6 V7 3.0434(12) . ?

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
N1 C1 C2 109.2(5) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
N2 C2 C1 112.2(5) . . ?
N2 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 C4 112.5(5) . . ?
N2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N3 C4 C3 110.2(5) . . ?
N3 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N3 C5 C6 112.2(5) . . ?
N3 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N3 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N4 C6 C5 107.8(6) . . ?
N4 C6 H6A 110.1 . . ?
C5 C6 H6A 110.1 . . ?
N4 C6 H6B 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.5 . . ?
C8 C7 N5 115.8(6) . . ?
C8 C7 H7A 108.3 . . ?
N5 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
N5 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 N6 115.5(7) . . ?
C7 C8 H8A 108.4 . . ?
N6 C8 H8A 108.4 . . ?
C7 C8 H8B 108.4 . . ?
N6 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
N5 C9 C10 111.1(5) . . ?
N5 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N5 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N7 C10 C9 111.4(5) . . ?
N7 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
N7 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N7 C11 C12 112.5(5) . . ?
N7 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N7 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N8 C12 C11 110.3(5) . . ?
N8 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
N8 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C1 N1 Co1 111.4(4) . . ?
C1 N1 H1C 109.4 . . ?
Co1 N1 H1C 109.4 . . ?
C1 N1 H1D 109.4 . . ?
Co1 N1 H1D 109.4 . . ?
H1C N1 H1D 108.0 . . ?
C2 N2 C3 116.0(6) . . ?
C2 N2 Co1 108.0(4) . . ?
C3 N2 Co1 108.1(4) . . ?
C2 N2 H2 108.2 . . ?
C3 N2 H2 108.2 . . ?
Co1 N2 H2 108.2 . . ?
C5 N3 C4 113.1(5) . . ?
C5 N3 Co1 108.9(4) . . ?
C4 N3 Co1 107.4(4) . . ?
C5 N3 H3 109.1 . . ?
C4 N3 H3 109.1 . . ?
Co1 N3 H3 109.1 . . ?
C6 N4 Co1 106.2(4) . . ?
C6 N4 H4C 110.5 . . ?
Co1 N4 H4C 110.5 . . ?
C6 N4 H4D 110.5 . . ?
Co1 N4 H4D 110.5 . . ?
H4C N4 H4D 108.7 . . ?
C7 N5 C9 116.0(5) . . ?
C7 N5 Co2 108.6(4) . . ?
C9 N5 Co2 109.2(4) . . ?
C7 N5 H5 107.6 . . ?
C9 N5 H5 107.6 . . ?
Co2 N5 H5 107.6 . . ?
C8 N6 Co2 110.3(4) . . ?
C8 N6 H6C 109.6 . . ?
Co2 N6 H6C 109.6 . . ?
C8 N6 H6D 109.6 . . ?
Co2 N6 H6D 109.6 . . ?
H6C N6 H6D 108.1 . . ?
C10 N7 C11 115.4(5) . . ?
C10 N7 Co2 109.0(4) . . ?
C11 N7 Co2 109.2(3) . . ?
C10 N7 H7 107.7 . . ?
C11 N7 H7 107.7 . . ?
Co2 N7 H7 107.7 . . ?
C12 N8 Co2 109.8(3) . . ?
C12 N8 H8C 109.7 . . ?
Co2 N8 H8C 109.7 . . ?
C12 N8 H8D 109.7 . . ?
Co2 N8 H8D 109.7 . . ?
H8C N8 H8D 108.2 . . ?
V3 O2 Co1 134.75(19) . . ?
V1 O3 Co2 143.29(19) . . ?
V3 O8 V5 97.98(14) . . ?
V3 O8 V4 97.90(14) . . ?
V5 O8 V4 146.86(16) . . ?
V3 O9 V5 96.72(14) . . ?
V3 O9 V2 98.57(14) . . ?
V5 O9 V2 147.07(17) . . ?
V5 O10 V8 149.52(18) . 1_655 ?
V5 O10 V6 103.72(15) . . ?
V8 O10 V6 97.44(14) 1_655 . ?
Si2 O11 V6 132.30(19) . . ?
Si2 O11 V5 127.71(18) . . ?
V6 O11 V5 98.20(14) . . ?
Si2 O12 V1 132.96(18) . . ?
Si2 O12 V2 128.34(19) . . ?
V1 O12 V2 97.28(13) . . ?
V1 O13 V2 102.69(14) . . ?
V1 O13 V8 98.23(13) . 2_457 ?
V2 O13 V8 149.99(18) . 2_457 ?
V6 O14 V7 103.63(14) . . ?
V6 O14 V8 97.13(14) . 1_655 ?
V7 O14 V8 149.18(18) . 1_655 ?
Si1 O15 V6 132.01(18) . . ?
Si1 O15 V7 128.68(19) . . ?
V6 O15 V7 97.98(14) . . ?
V3 O16 V7 99.13(14) 2_557 . ?
V3 O16 V2 99.44(14) 2_557 2_557 ?
V7 O16 V2 144.08(17) . 2_557 ?
V4 O17 V3 97.09(14) 2_557 2_557 ?
V4 O17 V7 146.41(17) 2_557 . ?
V3 O17 V7 97.37(14) 2_557 . ?
V8 O18 Co2 142.5(2) . . ?
Si1 O19 V1 132.33(19) . . ?
Si1 O19 V4 127.18(17) . 2_557 ?
V1 O19 V4 98.20(13) . 2_557 ?
Si1 O20 Si2 120.1(2) . . ?
V5 O22 Co1 150.2(2) . 2_567 ?
V1 O24 V4 104.74(14) . 2_557 ?
V1 O24 V8 98.05(13) . 2_457 ?
V4 O24 V8 147.87(17) 2_557 2_457 ?
O6 Si1 O15 111.8(2) . . ?
O6 Si1 O20 108.96(19) . . ?
O15 Si1 O20 107.87(18) . . ?
O6 Si1 O19 111.1(2) . . ?
O15 Si1 O19 110.58(17) . . ?
O20 Si1 O19 106.21(17) . . ?
O6 Si1 Si2 139.06(15) . . ?
O15 Si1 Si2 90.54(12) . . ?
O20 Si1 Si2 30.10(11) . . ?
O19 Si1 Si2 90.47(12) . . ?
O23 Si2 O11 111.1(2) . . ?
O23 Si2 O12 111.84(19) . . ?
O11 Si2 O12 110.22(17) . . ?
O23 Si2 O20 110.23(19) . . ?
O11 Si2 O20 107.15(18) . . ?
O12 Si2 O20 106.08(18) . . ?
O23 Si2 Si1 140.00(15) . . ?
O11 Si2 Si1 90.24(12) . . ?
O12 Si2 Si1 90.01(12) . . ?
O20 Si2 Si1 29.77(11) . . ?
O3 V1 O13 110.62(15) . . ?
O3 V1 O24 110.60(16) . . ?
O13 V1 O24 82.28(12) . . ?
O3 V1 O12 109.94(15) . . ?
O13 V1 O12 80.38(13) . . ?
O24 V1 O12 139.29(14) . . ?
O3 V1 O19 109.52(15) . . ?
O13 V1 O19 139.50(14) . . ?
O24 V1 O19 78.97(12) . . ?
O12 V1 O19 91.00(13) . . ?
O3 V1 V8 112.50(12) . 2_457 ?
O13 V1 V8 41.37(9) . 2_457 ?
O24 V1 V8 41.48(8) . 2_457 ?
O12 V1 V8 116.45(9) . 2_457 ?
O19 V1 V8 115.53(9) . 2_457 ?
O3 V1 V2 112.47(12) . . ?
O13 V1 V2 39.06(10) . . ?
O24 V1 V2 115.95(9) . . ?
O12 V1 V2 41.74(8) . . ?
O19 V1 V2 124.84(10) . . ?
V8 V1 V2 78.72(3) 2_457 . ?
O3 V1 V4 113.27(12) . 2_557 ?
O13 V1 V4 114.57(9) . 2_557 ?
O24 V1 V4 37.89(9) . 2_557 ?
O12 V1 V4 123.62(9) . 2_557 ?
O19 V1 V4 41.29(9) . 2_557 ?
V8 V1 V4 77.51(3) 2_457 2_557 ?
V2 V1 V4 133.64(3) . 2_557 ?
O5 V2 O13 111.25(17) . . ?
O5 V2 O16 105.73(15) . 2_557 ?
O13 V2 O16 91.29(13) . 2_557 ?
O5 V2 O9 110.47(16) . . ?
O13 V2 O9 138.19(13) . . ?
O16 V2 O9 80.04(13) 2_557 . ?
O5 V2 O12 106.96(16) . . ?
O13 V2 O12 78.81(13) . . ?
O16 V2 O12 147.24(13) 2_557 . ?
O9 V2 O12 86.76(13) . . ?
O5 V2 V3 110.62(13) . . ?
O13 V2 V3 122.44(10) . . ?
O16 V2 V3 39.95(10) 2_557 . ?
O9 V2 V3 40.32(9) . . ?
O12 V2 V3 122.85(10) . . ?
O5 V2 V1 110.73(13) . . ?
O13 V2 V1 38.25(9) . . ?
O16 V2 V1 125.56(10) 2_557 . ?
O9 V2 V1 120.53(9) . . ?
O12 V2 V1 40.98(9) . . ?
V3 V2 V1 138.64(3) . . ?
O2 V3 O8 110.50(16) . . ?
O2 V3 O16 112.84(15) . 2_557 ?
O8 V3 O16 136.66(13) . 2_557 ?
O2 V3 O9 110.97(15) . . ?
O8 V3 O9 82.44(13) . . ?
O16 V3 O9 81.49(13) 2_557 . ?
O2 V3 O17 112.66(15) . 2_557 ?
O8 V3 O17 82.62(13) . 2_557 ?
O16 V3 O17 81.90(13) 2_557 2_557 ?
O9 V3 O17 136.37(13) . 2_557 ?
O2 V3 V5 114.09(12) . . ?
O8 V3 V5 41.08(9) . . ?
O16 V3 V5 115.60(9) 2_557 . ?
O9 V3 V5 41.68(9) . . ?
O17 V3 V5 115.90(9) 2_557 . ?
O2 V3 V4 115.43(12) . . ?
O8 V3 V4 41.53(9) . . ?
O16 V3 V4 115.61(9) 2_557 . ?
O9 V3 V4 116.00(9) . . ?
O17 V3 V4 41.39(9) 2_557 . ?
V5 V3 V4 79.40(3) . . ?
O2 V3 V7 117.93(12) . 2_557 ?
O8 V3 V7 115.69(9) . 2_557 ?
O16 V3 V7 40.56(9) 2_557 2_557 ?
O9 V3 V7 114.04(10) . 2_557 ?
O17 V3 V7 41.50(9) 2_557 2_557 ?
V5 V3 V7 127.98(3) . 2_557 ?
V4 V3 V7 79.39(3) . 2_557 ?
O2 V3 V2 116.13(12) . . ?
O8 V3 V2 115.67(9) . . ?
O16 V3 V2 40.61(9) 2_557 . ?
O9 V3 V2 41.11(10) . . ?
O17 V3 V2 114.77(10) 2_557 . ?
V5 V3 V2 79.56(3) . . ?
V4 V3 V2 128.44(3) . . ?
V7 V3 V2 77.67(3) 2_557 . ?
O4 V4 O24 109.42(16) . 2_557 ?
O4 V4 O17 110.63(15) . 2_557 ?
O24 V4 O17 139.68(14) 2_557 2_557 ?
O4 V4 O8 108.29(16) . . ?
O24 V4 O8 90.10(12) 2_557 . ?
O17 V4 O8 81.79(13) 2_557 . ?
O4 V4 O19 103.97(16) . 2_557 ?
O24 V4 O19 77.68(12) 2_557 2_557 ?
O17 V4 O19 88.42(13) 2_557 2_557 ?
O8 V4 O19 147.70(13) . 2_557 ?
O4 V4 V3 112.31(13) . . ?
O24 V4 V3 122.83(10) 2_557 . ?
O17 V4 V3 41.52(9) 2_557 . ?
O8 V4 V3 40.57(9) . . ?
O19 V4 V3 125.41(10) 2_557 . ?
O4 V4 V1 108.68(13) . 2_557 ?
O24 V4 V1 37.37(9) 2_557 2_557 ?
O17 V4 V1 121.41(10) 2_557 2_557 ?
O8 V4 V1 123.45(9) . 2_557 ?
O19 V4 V1 40.51(8) 2_557 2_557 ?
V3 V4 V1 139.01(3) . 2_557 ?
O22 V5 O8 106.13(16) . . ?
O22 V5 O10 110.52(16) . . ?
O8 V5 O10 89.63(13) . . ?
O22 V5 O9 109.55(16) . . ?
O8 V5 O9 82.23(13) . . ?
O10 V5 O9 139.82(14) . . ?
O22 V5 O11 105.22(16) . . ?
O8 V5 O11 148.64(14) . . ?
O10 V5 O11 78.89(13) . . ?
O9 V5 O11 87.94(13) . . ?
O22 V5 V3 110.00(13) . . ?
O8 V5 V3 40.94(9) . . ?
O10 V5 V3 122.83(10) . . ?
O9 V5 V3 41.60(9) . . ?
O11 V5 V3 125.44(10) . . ?
O22 V5 V6 109.88(13) . . ?
O8 V5 V6 124.31(9) . . ?
O10 V5 V6 38.35(10) . . ?
O9 V5 V6 121.51(10) . . ?
O11 V5 V6 40.81(9) . . ?
V3 V5 V6 140.12(3) . . ?
O21 V6 O14 109.80(17) . . ?
O21 V6 O10 111.13(18) . . ?
O14 V6 O10 82.31(13) . . ?
O21 V6 O15 110.69(17) . . ?
O14 V6 O15 79.39(13) . . ?
O10 V6 O15 137.90(14) . . ?
O21 V6 O11 111.08(17) . . ?
O14 V6 O11 138.81(13) . . ?
O10 V6 O11 78.65(13) . . ?
O15 V6 O11 90.88(13) . . ?
O21 V6 V8 111.89(15) . 1_655 ?
O14 V6 V8 41.69(9) . 1_655 ?
O10 V6 V8 41.28(9) . 1_655 ?
O15 V6 V8 115.61(9) . 1_655 ?
O11 V6 V8 115.06(9) . 1_655 ?
O21 V6 V5 114.15(14) . . ?
O14 V6 V5 114.66(9) . . ?
O10 V6 V5 37.93(9) . . ?
O15 V6 V5 123.01(9) . . ?
O11 V6 V5 41.00(9) . . ?
V8 V6 V5 77.46(3) 1_655 . ?
O21 V6 V7 112.71(14) . . ?
O14 V6 V7 38.30(9) . . ?
O10 V6 V7 114.70(10) . . ?
O15 V6 V7 41.43(9) . . ?
O11 V6 V7 123.94(10) . . ?
V8 V6 V7 78.09(3) 1_655 . ?
V5 V6 V7 132.41(3) . . ?
O7 V7 O16 106.69(16) . . ?
O7 V7 O14 109.89(17) . . ?
O16 V7 O14 91.72(13) . . ?
O7 V7 O17 109.90(17) . . ?
O16 V7 O17 81.28(13) . . ?
O14 V7 O17 139.94(13) . . ?
O7 V7 O15 105.41(16) . . ?
O16 V7 O15 147.89(13) . . ?
O14 V7 O15 78.33(13) . . ?
O17 V7 O15 86.96(13) . . ?
O7 V7 V3 111.58(14) . 2_557 ?
O16 V7 V3 40.31(10) . 2_557 ?
O14 V7 V3 123.43(10) . 2_557 ?
O17 V7 V3 41.13(9) . 2_557 ?
O15 V7 V3 123.51(10) . 2_557 ?
O7 V7 V6 109.17(14) . . ?
O16 V7 V6 125.79(10) . . ?
O14 V7 V6 38.07(9) . . ?
O17 V7 V6 120.92(9) . . ?
O15 V7 V6 40.59(9) . . ?
V3 V7 V6 139.24(3) 2_557 . ?
O18 V8 O10 107.10(16) . 1_455 ?
O18 V8 O13 108.45(16) . 2_457 ?
O10 V8 O13 144.44(14) 1_455 2_457 ?
O18 V8 O24 107.22(16) . 2_457 ?
O10 V8 O24 89.33(13) 1_455 2_457 ?
O13 V8 O24 80.31(13) 2_457 2_457 ?
O18 V8 O14 107.76(15) . 1_455 ?
O10 V8 O14 81.80(13) 1_455 1_455 ?
O13 V8 O14 87.46(13) 2_457 1_455 ?
O24 V8 O14 144.99(14) 2_457 1_455 ?
O18 V8 V6 107.63(13) . 1_455 ?
O10 V8 V6 41.28(10) 1_455 1_455 ?
O13 V8 V6 124.15(10) 2_457 1_455 ?
O24 V8 V6 126.00(9) 2_457 1_455 ?
O14 V8 V6 41.18(9) 1_455 1_455 ?
O18 V8 V1 108.44(13) . 2_457 ?
O10 V8 V1 125.00(10) 1_455 2_457 ?
O13 V8 V1 40.40(9) 2_457 2_457 ?
O24 V8 V1 40.47(9) 2_457 2_457 ?
O14 V8 V1 123.60(10) 1_455 2_457 ?
V6 V8 V1 143.93(4) 1_455 2_457 ?
O22 Co1 O2 89.98(14) 2_567 . ?
O22 Co1 N1 86.02(17) 2_567 . ?
O2 Co1 N1 91.55(15) . . ?
O22 Co1 N4 89.10(17) 2_567 . ?
O2 Co1 N4 86.23(17) . . ?
N1 Co1 N4 174.6(2) . . ?
O22 Co1 N2 94.12(17) 2_567 . ?
O2 Co1 N2 171.28(17) . . ?
N1 Co1 N2 81.09(19) . . ?
N4 Co1 N2 101.5(2) . . ?
O22 Co1 N3 168.09(15) 2_567 . ?
O2 Co1 N3 95.42(16) . . ?
N1 Co1 N3 104.40(19) . . ?
N4 Co1 N3 80.70(19) . . ?
N2 Co1 N3 82.0(2) . . ?
O18 Co2 O3 94.09(13) . . ?
O18 Co2 N6 87.73(17) . . ?
O3 Co2 N6 88.0(2) . . ?
O18 Co2 N8 87.34(16) . . ?
O3 Co2 N8 89.63(15) . . ?
N6 Co2 N8 174.37(18) . . ?
O18 Co2 N7 96.17(16) . . ?
O3 Co2 N7 166.05(15) . . ?
N6 Co2 N7 101.8(2) . . ?
N8 Co2 N7 81.45(18) . . ?
O18 Co2 N5 167.50(16) . . ?
O3 Co2 N5 90.28(16) . . ?
N6 Co2 N5 80.71(19) . . ?
N8 Co2 N5 104.42(18) . . ?
N7 Co2 N5 81.66(18) . . ?

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
N1 C1 C2 N2 48.6(8) . . . . ?
N2 C3 C4 N3 -50.7(8) . . . . ?
N3 C5 C6 N4 -51.8(8) . . . . ?
N5 C7 C8 N6 -35.5(15) . . . . ?
N5 C9 C10 N7 48.1(9) . . . . ?
N7 C11 C12 N8 -46.5(7) . . . . ?
C2 C1 N1 Co1 -35.8(7) . . . . ?
C1 C2 N2 C3 85.5(7) . . . . ?
C1 C2 N2 Co1 -36.0(7) . . . . ?
C4 C3 N2 C2 -88.7(7) . . . . ?
C4 C3 N2 Co1 32.7(7) . . . . ?
C6 C5 N3 C4 145.2(6) . . . . ?
C6 C5 N3 Co1 25.8(7) . . . . ?
C3 C4 N3 C5 -79.5(7) . . . . ?
C3 C4 N3 Co1 40.7(6) . . . . ?
C5 C6 N4 Co1 50.2(6) . . . . ?
C8 C7 N5 C9 -94.2(10) . . . . ?
C8 C7 N5 Co2 29.2(10) . . . . ?
C10 C9 N5 C7 88.5(7) . . . . ?
C10 C9 N5 Co2 -34.5(7) . . . . ?
C7 C8 N6 Co2 22.3(14) . . . . ?
C9 C10 N7 C11 86.9(7) . . . . ?
C9 C10 N7 Co2 -36.3(7) . . . . ?
C12 C11 N7 C10 -92.4(6) . . . . ?
C12 C11 N7 Co2 30.7(6) . . . . ?
C11 C12 N8 Co2 38.1(6) . . . . ?
V6 O15 Si1 O6 -129.5(2) . . . . ?
V7 O15 Si1 O6 66.7(3) . . . . ?
V6 O15 Si1 O20 -9.7(3) . . . . ?
V7 O15 Si1 O20 -173.5(2) . . . . ?
V6 O15 Si1 O19 106.0(2) . . . . ?
V7 O15 Si1 O19 -57.8(3) . . . . ?
V6 O15 Si1 Si2 15.3(2) . . . . ?
V7 O15 Si1 Si2 -148.5(2) . . . . ?
Si2 O20 Si1 O6 179.2(2) . . . . ?
Si2 O20 Si1 O15 57.6(3) . . . . ?
Si2 O20 Si1 O19 -61.0(3) . . . . ?
V1 O19 Si1 O6 132.4(3) . . . . ?
V4 O19 Si1 O6 -68.7(3) 2_557 . . . ?
V1 O19 Si1 O15 -102.7(3) . . . . ?
V4 O19 Si1 O15 56.2(3) 2_557 . . . ?
V1 O19 Si1 O20 14.0(3) . . . . ?
V4 O19 Si1 O20 172.9(2) 2_557 . . . ?
V1 O19 Si1 Si2 -12.0(2) . . . . ?
V4 O19 Si1 Si2 146.9(2) 2_557 . . . ?
V6 O11 Si2 O23 131.3(3) . . . . ?
V5 O11 Si2 O23 -67.4(3) . . . . ?
V6 O11 Si2 O12 -104.1(3) . . . . ?
V5 O11 Si2 O12 57.2(3) . . . . ?
V6 O11 Si2 O20 10.9(3) . . . . ?
V5 O11 Si2 O20 172.2(2) . . . . ?
V6 O11 Si2 Si1 -14.0(2) . . . . ?
V5 O11 Si2 Si1 147.3(2) . . . . ?
V1 O12 Si2 O23 -131.3(2) . . . . ?
V2 O12 Si2 O23 65.5(3) . . . . ?
V1 O12 Si2 O11 104.6(3) . . . . ?
V2 O12 Si2 O11 -58.6(3) . . . . ?
V1 O12 Si2 O20 -11.1(3) . . . . ?
V2 O12 Si2 O20 -174.3(2) . . . . ?
V1 O12 Si2 Si1 14.3(2) . . . . ?
V2 O12 Si2 Si1 -148.8(2) . . . . ?
Si1 O20 Si2 O23 -179.0(2) . . . . ?
Si1 O20 Si2 O11 -58.0(3) . . . . ?
Si1 O20 Si2 O12 59.8(3) . . . . ?
Co2 O3 V1 O13 132.1(3) . . . . ?
Co2 O3 V1 O24 42.8(4) . . . . ?
Co2 O3 V1 O12 -141.0(3) . . . . ?
Co2 O3 V1 O19 -42.4(4) . . . . ?
Co2 O3 V1 V8 87.5(3) . . . 2_457 ?
Co2 O3 V1 V2 174.2(3) . . . . ?
Co2 O3 V1 V4 1.9(4) . . . 2_557 ?
Co1 O2 V3 O8 -136.3(2) . . . . ?
Co1 O2 V3 O16 42.7(3) . . . 2_557 ?
Co1 O2 V3 O9 -46.7(3) . . . . ?
Co1 O2 V3 O17 133.3(2) . . . 2_557 ?
Co1 O2 V3 V5 -91.9(3) . . . . ?
Co1 O2 V3 V4 178.71(19) . . . . ?
Co1 O2 V3 V7 87.5(3) . . . 2_557 ?
Co1 O2 V3 V2 -2.0(3) . . . . ?
Co1 O22 V5 O8 -56.8(4) 2_567 . . . ?
Co1 O22 V5 O10 39.0(5) 2_567 . . . ?
Co1 O22 V5 O9 -144.2(4) 2_567 . . . ?
Co1 O22 V5 O11 122.6(4) 2_567 . . . ?
Co1 O22 V5 V3 -99.8(4) 2_567 . . . ?
Co1 O22 V5 V6 79.9(4) 2_567 . . . ?
Co2 O18 V8 O10 116.1(3) . . . 1_455 ?
Co2 O18 V8 O13 -63.9(4) . . . 2_457 ?
Co2 O18 V8 O24 -149.2(3) . . . 2_457 ?
Co2 O18 V8 O14 29.4(4) . . . 1_455 ?
Co2 O18 V8 V6 72.7(3) . . . 1_455 ?
Co2 O18 V8 V1 -106.6(3) . . . 2_457 ?

_refine_diff_density_max         1.250
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.118



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2095728'
loop_
_audit_author_name
_audit_author_address
'Yu Shi'
;Hebei Normal University
China
;
_audit_update_record             
;
2022-01-21 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT201_2                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          6 Report
              N1        N2        C1        C2        C3                  etc.  
RESPONSE: This test reports on non-hydrogen atoms that were refined with isotropic   
 displacement parameters only in the main residue. We tried to refined these non-hydrogen atoms,
 but they were not successfully due to the  disorder of  adjacent Cu3 atom.
;
_vrf_PLAT213_2                   
;
PROBLEM: Atom C11             has ADP max/min Ratio .....        4.2 prolat
RESPONSE: RIGU restraints were applied to atoms in the disordered
chains. Several of the atoms were still not ideally shaped, however, this
does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT230_2                   
;
PROBLEM: Hirshfeld Test Diff for    N7       --C10      .        7.3 s.u.
RESPONSE: RIGU restraints were applied to atoms in the disordered
chains. Several of the atoms were still not ideally shaped, however, this
does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT241_2                   
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C11 Check
RESPONSE: RIGU restraints were applied to atoms in the disordered
chains. Several of the atoms were still not ideally shaped, however, this
does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT242_2                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Co2 Check 
RESPONSE: RIGU restraints were applied to atoms in the disordered
chains. Several of the atoms were still not ideally shaped, however, this
does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT306_2                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: This alert is from the missing H-atoms of the water molecule. 
We tried to add the H-atoms of the water, but they were not 
successfully included in the model.These atoms were omitted from
the model, but were included in the formula for the calculation of
intensive properties.
;
_vrf_PLAT341_2                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02763 Ang.
RESPONSE: Crystals diffracted  weakly. Multiple attempts weremade to grow better diffracting crystals.
however,all yielded serious problems due to weak diffraction and disorder in the atom
positions. This structure is reported in order to support the cone-conformation
of the molecule, and not the anti-conformation, which can be assessed based on
the available data.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H86 Co5 N16 O46 Si4 V16 H2O 6H2O'
_chemical_formula_sum            'C24 H100 Co5 N16 O54 Si4 V16'
_chemical_formula_weight         2699.24

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'
V V 0.3005 0.5294 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'
'-x, -y, -z'

_cell_length_a                   12.9632(9)
_cell_length_b                   13.8288(10)
_cell_length_c                   14.4745(11)
_cell_angle_alpha                91.7840(10)
_cell_angle_beta                 98.7650(10)
_cell_angle_gamma                96.3390(10)
_cell_volume                     2545.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    15841
_cell_measurement_theta_min      1.483
_cell_measurement_theta_max      28.252

_exptl_crystal_description       strip
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_F_000             1347
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.314
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7789
_exptl_absorpt_correction_T_max  0.9116
_exptl_absorpt_process_details   'SADABS (Bruker, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12882
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.483
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             8858
_reflns_number_gt                7173
_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.
 
 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.
;

_computing_data_collection       'SAINT v7.68A (Bruker, 2009)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0896P)²+3.8422P] 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         8858
_refine_ls_number_parameters     495
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1458
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001

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 -0.2005(15) 0.2271(13) 0.5143(13) 0.192(7) Uiso 1 1 d . . . . .
H1C H -0.246640 0.238660 0.457418 0.230 Uiso 1 1 calc R U . . .
H1D H -0.222874 0.262002 0.565473 0.230 Uiso 1 1 calc R U . . .
C2 C -0.1011(16) 0.2654(14) 0.5064(14) 0.193(7) Uiso 1 1 d . . . . .
H2 H -0.058109 0.269896 0.568615 0.232 Uiso 1 1 calc R U . . .
C3 C -0.082(2) 0.367(2) 0.4589(17) 0.294(13) Uiso 1 1 d . . . . .
H3C H -0.008248 0.383508 0.458866 0.441 Uiso 1 1 calc R U . . .
H3D H -0.118415 0.361551 0.395655 0.441 Uiso 1 1 calc R U . . .
H3E H -0.108274 0.416631 0.493510 0.441 Uiso 1 1 calc R U . . .
C4 C -0.3902(9) 0.2724(7) 1.0966(7) 0.111(4) Uani 1 1 d . . . . .
H4 H -0.342226 0.222368 1.106185 0.133 Uiso 1 1 calc R U . . .
C5 C -0.3385(7) 0.3378(8) 1.0384(9) 0.125(5) Uani 1 1 d . . . . .
H5A H -0.369652 0.398404 1.038932 0.150 Uiso 1 1 calc R U . . .
H5B H -0.265483 0.352153 1.067093 0.150 Uiso 1 1 calc R U . . .
C6 C -0.3960(10) 0.3056(8) 1.1951(8) 0.126(4) Uani 1 1 d . . . . .
H6A H -0.432569 0.254343 1.224957 0.189 Uiso 1 1 calc R U . . .
H6B H -0.326144 0.321444 1.228900 0.189 Uiso 1 1 calc R U . . .
H6C H -0.432855 0.362087 1.194384 0.189 Uiso 1 1 calc R U . . .
C7 C -0.5068(14) 0.2885(12) 0.7105(10) 0.168(6) Uani 1 1 d . U . . .
H7A H -0.533809 0.267889 0.645894 0.202 Uiso 1 1 calc R U . . .
H7B H -0.452098 0.342304 0.710458 0.202 Uiso 1 1 calc R U . . .
C8 C -0.5898(13) 0.3222(12) 0.7527(13) 0.169(7) Uani 1 1 d . . . . .
H8 H -0.645482 0.267656 0.737407 0.203 Uiso 1 1 calc R U . . .
C9 C -0.6439(17) 0.4083(12) 0.7064(17) 0.269(12) Uani 1 1 d . . . . .
H9A H -0.697972 0.424336 0.740719 0.404 Uiso 1 1 calc R U . . .
H9B H -0.592535 0.464056 0.707227 0.404 Uiso 1 1 calc R U . . .
H9C H -0.674284 0.389250 0.642887 0.404 Uiso 1 1 calc R U . . .
C10 C 0.0075(17) -0.5543(8) 0.8191(17) 0.226(11) Uani 1 1 d . U . . .
H10 H -0.014534 -0.622012 0.831747 0.271 Uiso 1 1 calc R U . . .
C11 C 0.1138(16) -0.5368(14) 0.8449(12) 0.261(13) Uani 1 1 d . U . . .
H11A H 0.139510 -0.469851 0.835233 0.313 Uiso 1 1 calc R U . . .
H11B H 0.149938 -0.580260 0.810668 0.313 Uiso 1 1 calc R U . . .
C12 C -0.0036(15) -0.5456(13) 0.7013(12) 0.194(7) Uiso 1 1 d . . . . .
H12A H -0.076356 -0.556695 0.673850 0.291 Uiso 1 1 calc R U . . .
H12B H 0.025324 -0.481719 0.687442 0.291 Uiso 1 1 calc R U . . .
H12C H 0.034081 -0.593480 0.675973 0.291 Uiso 1 1 calc R U . . .
N1 N -0.0454(6) 0.2060(6) 0.4372(6) 0.100(2) Uiso 1 1 d . . . . .
N2 N -0.2137(8) 0.1282(7) 0.5296(6) 0.122(3) Uiso 1 1 d . . . . .
N3 N -0.4869(4) 0.2162(4) 1.0476(4) 0.0616(14) Uani 1 1 d . . . . .
H3A H -0.542615 0.244397 1.058615 0.074 Uiso 1 1 calc R U . . .
H3B H -0.492744 0.156159 1.068076 0.074 Uiso 1 1 calc R U . . .
N4 N -0.3406(4) 0.3080(4) 0.9473(5) 0.0729(18) Uani 1 1 d . . . . .
H4A H -0.284405 0.277925 0.941961 0.087 Uiso 1 1 calc R U . . .
H4B H -0.339478 0.359310 0.911690 0.087 Uiso 1 1 calc R U . . .
N5 N -0.5736(6) 0.3265(5) 0.8566(8) 0.115(3) Uani 1 1 d . . . . .
H5C H -0.635177 0.317951 0.877133 0.138 Uiso 1 1 calc R U . . .
H5D H -0.540328 0.384074 0.879142 0.138 Uiso 1 1 calc R U . . .
N6 N -0.4603(5) 0.2076(5) 0.7575(5) 0.086(2) Uani 1 1 d . U . . .
H6D H -0.392215 0.212059 0.753264 0.103 Uiso 1 1 calc R U . . .
H6E H -0.491119 0.151334 0.729447 0.103 Uiso 1 1 calc R U . . .
N7 N -0.0591(9) -0.4964(5) 0.8539(7) 0.147(5) Uani 1 1 d . . . . .
H7C H -0.126031 -0.522027 0.840293 0.176 Uiso 1 1 calc R U . . .
H7D H -0.052178 -0.436259 0.833628 0.176 Uiso 1 1 calc R U . . .
N8 N 0.1265(6) -0.5570(5) 0.9474(9) 0.135(4) Uani 1 1 d . . . . .
H8A H 0.187870 -0.528030 0.977096 0.162 Uiso 1 1 calc R U . . .
H8B H 0.123997 -0.620770 0.955146 0.162 Uiso 1 1 calc R U . . .
O2 O 0.0789(2) -0.1899(2) 0.8786(2) 0.0345(7) Uani 1 1 d . . . . .
O1W O 0.000000 0.000000 1.000000 0.176(6) Uani 1 2 d S . P . .
O3 O -0.0051(2) -0.0973(2) 0.7474(2) 0.0349(7) Uani 1 1 d . . . . .
O4 O -0.0876(2) -0.2460(2) 0.9372(2) 0.0329(7) Uani 1 1 d . . . . .
O5 O -0.1982(2) -0.1579(2) 0.8195(2) 0.0344(7) Uani 1 1 d . . . . .
O6 O -0.1942(2) -0.1934(2) 1.0797(2) 0.0325(7) Uani 1 1 d . . . . .
O7 O -0.2895(2) -0.0899(2) 0.9621(2) 0.0302(7) Uani 1 1 d . . . . .
O8 O -0.2509(2) 0.0521(2) 1.0799(2) 0.0304(7) Uani 1 1 d . . . . .
O9 O -0.2421(2) 0.0265(2) 0.8212(2) 0.0318(7) Uani 1 1 d . . . . .
O10 O -0.1557(2) -0.0500(2) 1.1986(2) 0.0325(7) Uani 1 1 d . . . . .
O11 O 0.0503(2) -0.0861(2) 1.2499(2) 0.0326(7) Uani 1 1 d . . . . .
O12 O 0.0165(2) -0.2134(2) 1.1183(2) 0.0357(7) Uani 1 1 d . . . . .
O13 O -0.1834(2) 0.1617(2) 0.9417(2) 0.0313(7) Uani 1 1 d . . . . .
O14 O -0.1902(3) -0.0555(3) 0.6715(2) 0.0379(8) Uani 1 1 d . . . . .
O15 O -0.3763(3) -0.1121(3) 0.7163(3) 0.0467(9) Uani 1 1 d . . . . .
O16 O -0.0251(3) -0.0020(3) 0.5876(2) 0.0421(8) Uani 1 1 d . . . . .
O17 O 0.0831(3) -0.3560(2) 0.9972(3) 0.0401(8) Uani 1 1 d . . . . .
O18 O -0.4028(2) 0.0835(2) 0.9226(2) 0.0367(8) Uani 1 1 d . . . . .
O19 O -0.3125(3) -0.3013(2) 0.9224(3) 0.0451(9) Uani 1 1 d . . . . .
O20 O -0.1153(3) -0.2425(3) 1.2646(3) 0.0524(10) Uani 1 1 d . . . . .
O21 O -0.0819(3) -0.3052(3) 0.7428(3) 0.0504(10) Uani 1 1 d . . . . .
O22 O 0.2102(3) -0.2239(3) 1.2490(3) 0.0473(9) Uani 1 1 d . . . . .
O23 O -0.6174(2) 0.1181(3) 0.8638(2) 0.0390(8) Uani 1 1 d . . . . .
O24 O 0.2121(3) -0.1351(3) 0.7370(3) 0.0487(9) Uani 1 1 d . . . . .
O25W O -0.2122(6) -0.0244(9) 0.4093(5) 0.173(4) Uani 1 1 d . . . . .
V1 V 0.14706(6) -0.09039(6) 0.81100(5) 0.03019(19) Uani 1 1 d . . . . .
V2 V -0.06218(6) -0.21095(5) 0.81399(6) 0.0316(2) Uani 1 1 d . . . . .
V3 V -0.22455(6) -0.20756(5) 0.94460(6) 0.02906(19) Uani 1 1 d . . . . .
V4 V -0.27145(6) -0.08514(5) 1.09736(6) 0.02925(19) Uani 1 1 d . . . . .
V5 V -0.28522(5) 0.04999(5) 0.94690(5) 0.02612(18) Uani 1 1 d . . . . .
V6 V -0.08503(6) -0.16630(6) 1.18891(6) 0.0313(2) Uani 1 1 d . . . . .
V7 V 0.14849(6) -0.15119(6) 1.18181(6) 0.03032(19) Uani 1 1 d . . . . .
V8 V 0.05730(6) -0.24305(5) 0.99734(6) 0.02895(19) Uani 1 1 d . . . . .
Co1 Co -0.48002(5) 0.21103(5) 0.90194(6) 0.0458(2) Uani 1 1 d . . . . .
Co2 Co 0.000000 -0.500000 1.000000 0.0336(2) Uani 1 2 d S . P . .
Co3' Co -0.0559(5) 0.1123(4) 0.4896(4) 0.0482(14) Uiso 0.2 1 d . . P . .
Co3 Co -0.09166(10) 0.05678(10) 0.46850(8) 0.0339(3) Uani 0.6 1 d . . P . .
Si1 Si -0.25490(10) -0.07503(9) 0.75865(9) 0.0309(3) Uani 1 1 d . . . . .
Si2 Si -0.06369(10) -0.01596(10) 0.68599(9) 0.0313(3) Uani 1 1 d . . . . .
Co33 Co -0.0402(6) 0.0860(6) 0.4966(5) 0.0634(19) Uiso 0.2 1 d . . 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 C2 1.36(2) . ?
C1 N2 1.389(18) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 C3 1.59(3) . ?
C2 N1 1.582(19) . ?
C2 Co3' 2.27(2) . ?
C2 H2 0.9800 . ?
C3 H3C 0.9600 . ?
C3 H3D 0.9600 . ?
C3 H3E 0.9600 . ?
C4 C5 1.435(14) . ?
C4 N3 1.469(10) . ?
C4 C6 1.499(14) . ?
C4 H4 0.9800 . ?
C5 N4 1.365(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N6 1.465(14) . ?
C7 C8 1.428(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N5 1.486(17) . ?
C8 C9 1.564(17) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.36(3) . ?
C10 N7 1.379(17) . ?
C10 C12 1.70(2) . ?
C10 H10 0.9800 . ?
C11 N8 1.51(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
N1 Co3' 1.525(9) . ?
N1 Co33 1.896(11) . ?
N1 Co3 2.166(8) . ?
N2 Co3' 2.242(11) . ?
N2 Co3 2.231(10) . ?
N3 Co1 2.123(6) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N4 Co1 2.131(5) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N5 Co1 2.168(7) . ?
N5 H5C 0.8900 . ?
N5 H5D 0.8900 . ?
N6 Co1 2.144(6) . ?
N6 H6D 0.8900 . ?
N6 H6E 0.8900 . ?
N7 Co2 2.141(9) . ?
N7 H7C 0.8900 . ?
N7 H7D 0.8900 . ?
N8 Co2 2.126(8) . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
O2 V2 1.910(3) . ?
O2 V8 1.937(3) . ?
O2 V1 1.926(3) . ?
O3 Si2 1.636(4) . ?
O3 V2 2.001(3) . ?
O3 V1 2.036(3) . ?
O4 V3 1.926(3) . ?
O4 V2 1.929(3) . ?
O4 V8 1.941(3) . ?
O5 Si1 1.637(4) . ?
O5 V2 1.995(3) . ?
O5 V3 2.020(3) . ?
O6 V4 1.922(3) . ?
O6 V3 1.935(3) . ?
O6 V6 1.951(3) . ?
O7 V4 1.933(3) . ?
O7 V3 1.940(3) . ?
O7 V5 1.949(3) . ?
O8 V5 1.907(3) . ?
O8 V4 1.918(3) . ?
O8 V1 1.931(3) 2_557 ?
O9 Si1 1.625(3) . ?
O9 V7 2.001(3) 2_557 ?
O9 V5 2.011(3) . ?
O10 V1 1.942(3) 2_557 ?
O10 V4 1.939(3) . ?
O10 V6 1.949(3) . ?
O11 Si2 1.642(3) 2_557 ?
O11 V7 1.996(3) . ?
O11 V6 2.031(3) . ?
O12 V7 1.913(3) . ?
O12 V8 1.950(3) . ?
O12 V6 1.938(3) . ?
O13 V7 1.914(3) 2_557 ?
O13 V5 1.929(3) . ?
O13 V8 1.952(3) 2_557 ?
O14 Si1 1.631(4) . ?
O14 Si2 1.650(3) . ?
O15 Si1 1.620(3) . ?
O16 Si2 1.590(3) . ?
O16 Co33 1.823(8) . ?
O16 Co33 1.999(8) 2_556 ?
O16 Co3 2.029(4) 2_556 ?
O16 Co3 2.040(4) . ?
O16 Co3' 2.185(7) . ?
O16 Co3' 2.298(7) 2_556 ?
O17 V8 1.634(3) . ?
O17 Co2 2.161(3) . ?
O18 V5 1.632(3) . ?
O18 Co1 2.130(3) . ?
O19 V3 1.618(3) . ?
O20 V6 1.605(4) . ?
O21 V2 1.609(3) . ?
O22 V7 1.611(4) . ?
O23 V4 1.649(3) 2_457 ?
O23 Co1 2.068(3) . ?
O24 V1 1.609(3) . ?
O25W Co3 1.893(10) . ?
V1 V4 2.9215(11) 2_557 ?
V1 V2 3.0299(11) . ?
V2 V8 2.9346(12) . ?
V2 V3 3.0391(11) . ?
V3 V4 2.9203(11) . ?
V4 V5 2.9113(11) . ?
V4 V6 2.9277(11) . ?
V5 V7 3.0317(10) 2_557 ?
V6 V7 3.0290(11) . ?
V7 V8 2.9387(11) . ?
Co3' Co3 0.873(6) . ?
Co3 Co33 0.788(7) . ?
Co3 Co33 2.760(7) 2_556 ?
Co33 Co33 2.699(15) 2_556 ?

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
C2 C1 N2 115.8(17) . . ?
C2 C1 H1C 108.3 . . ?
N2 C1 H1C 108.3 . . ?
C2 C1 H1D 108.3 . . ?
N2 C1 H1D 108.3 . . ?
H1C C1 H1D 107.4 . . ?
C1 C2 C3 119.9(19) . . ?
C1 C2 N1 114.9(16) . . ?
C3 C2 N1 95.4(16) . . ?
C1 C2 Co3' 89.6(13) . . ?
C3 C2 Co3' 137.1(16) . . ?
N1 C2 Co3' 42.0(6) . . ?
C1 C2 H2 108.6 . . ?
C3 C2 H2 108.6 . . ?
N1 C2 H2 108.6 . . ?
Co3' C2 H2 87.4 . . ?
C2 C3 H3C 109.5 . . ?
C2 C3 H3D 109.5 . . ?
H3C C3 H3D 109.5 . . ?
C2 C3 H3E 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
C5 C4 N3 113.9(8) . . ?
C5 C4 C6 119.1(9) . . ?
N3 C4 C6 114.3(10) . . ?
C5 C4 H4 102.1 . . ?
N3 C4 H4 102.1 . . ?
C6 C4 H4 102.1 . . ?
N4 C5 C4 117.7(7) . . ?
N4 C5 H5A 107.9 . . ?
C4 C5 H5A 107.9 . . ?
N4 C5 H5B 107.9 . . ?
C4 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N6 C7 C8 114.1(10) . . ?
N6 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
N6 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 N5 115.7(11) . . ?
C7 C8 C9 117.2(15) . . ?
N5 C8 C9 115.0(17) . . ?
C7 C8 H8 101.8 . . ?
N5 C8 H8 101.8 . . ?
C9 C8 H8 101.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N7 121.3(16) . . ?
C11 C10 C12 101.0(13) . . ?
N7 C10 C12 109.7(18) . . ?
C11 C10 H10 108.1 . . ?
N7 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C10 C11 N8 101.9(12) . . ?
C10 C11 H11A 111.4 . . ?
N8 C11 H11A 111.4 . . ?
C10 C11 H11B 111.4 . . ?
N8 C11 H11B 111.4 . . ?
H11A C11 H11B 109.3 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Co3' N1 C2 94.1(9) . . ?
Co3' N1 Co33 8.2(3) . . ?
C2 N1 Co33 101.0(9) . . ?
Co3' N1 Co3 18.8(3) . . ?
C2 N1 Co3 102.2(8) . . ?
Co33 N1 Co3 21.1(2) . . ?
C1 N2 Co3' 90.3(10) . . ?
C1 N2 Co3 108.7(10) . . ?
Co3' N2 Co3 22.50(18) . . ?
C4 N3 Co1 108.5(5) . . ?
C4 N3 H3A 110.0 . . ?
Co1 N3 H3A 110.0 . . ?
C4 N3 H3B 110.0 . . ?
Co1 N3 H3B 110.0 . . ?
H3A N3 H3B 108.4 . . ?
C5 N4 Co1 109.1(5) . . ?
C5 N4 H4A 109.9 . . ?
Co1 N4 H4A 109.9 . . ?
C5 N4 H4B 109.9 . . ?
Co1 N4 H4B 109.9 . . ?
H4A N4 H4B 108.3 . . ?
C8 N5 Co1 107.2(7) . . ?
C8 N5 H5C 110.3 . . ?
Co1 N5 H5C 110.3 . . ?
C8 N5 H5D 110.3 . . ?
Co1 N5 H5D 110.3 . . ?
H5C N5 H5D 108.5 . . ?
C7 N6 Co1 110.2(8) . . ?
C7 N6 H6D 109.6 . . ?
Co1 N6 H6D 109.6 . . ?
C7 N6 H6E 109.6 . . ?
Co1 N6 H6E 109.6 . . ?
H6D N6 H6E 108.1 . . ?
C10 N7 Co2 98.9(12) . . ?
C10 N7 H7C 112.0 . . ?
Co2 N7 H7C 112.0 . . ?
C10 N7 H7D 112.0 . . ?
Co2 N7 H7D 112.0 . . ?
H7C N7 H7D 109.7 . . ?
C11 N8 Co2 106.2(10) . . ?
C11 N8 H8A 110.5 . . ?
Co2 N8 H8A 110.5 . . ?
C11 N8 H8B 110.5 . . ?
Co2 N8 H8B 110.5 . . ?
H8A N8 H8B 108.7 . . ?
V2 O2 V8 99.40(14) . . ?
V2 O2 V1 104.32(16) . . ?
V8 O2 V1 148.92(18) . . ?
Si2 O3 V2 131.47(19) . . ?
Si2 O3 V1 129.12(19) . . ?
V2 O3 V1 97.27(14) . . ?
V3 O4 V2 104.06(16) . . ?
V3 O4 V8 146.90(19) . . ?
V2 O4 V8 98.63(13) . . ?
Si1 O5 V2 130.89(19) . . ?
Si1 O5 V3 128.75(18) . . ?
V2 O5 V3 98.40(15) . . ?
V4 O6 V3 98.42(15) . . ?
V4 O6 V6 98.20(14) . . ?
V3 O6 V6 145.89(17) . . ?
V4 O7 V3 97.86(14) . . ?
V4 O7 V5 97.14(13) . . ?
V3 O7 V5 147.21(17) . . ?
V5 O8 V4 99.16(14) . . ?
V5 O8 V1 147.05(17) . 2_557 ?
V4 O8 V1 98.76(15) . 2_557 ?
Si1 O9 V7 131.40(18) . 2_557 ?
Si1 O9 V5 128.46(18) . . ?
V7 O9 V5 98.17(13) 2_557 . ?
V1 O10 V4 97.65(14) 2_557 . ?
V1 O10 V6 146.39(17) 2_557 . ?
V4 O10 V6 97.71(14) . . ?
Si2 O11 V7 132.88(18) 2_557 . ?
Si2 O11 V6 127.97(18) 2_557 . ?
V7 O11 V6 97.55(14) . . ?
V7 O12 V8 99.07(14) . . ?
V7 O12 V6 103.74(16) . . ?
V8 O12 V6 148.9(2) . . ?
V7 O13 V5 104.15(15) 2_557 . ?
V7 O13 V8 98.94(13) 2_557 2_557 ?
V5 O13 V8 147.84(19) . 2_557 ?
Si1 O14 Si2 123.1(2) . . ?
Si2 O16 Co33 135.5(3) . . ?
Si2 O16 Co33 134.1(3) . 2_556 ?
Co33 O16 Co33 89.7(4) . 2_556 ?
Si2 O16 Co3 131.5(2) . 2_556 ?
Co33 O16 Co3 91.4(3) . 2_556 ?
Co33 O16 Co3 22.6(2) 2_556 2_556 ?
Si2 O16 Co3 131.4(2) . . ?
Co33 O16 Co3 22.7(2) . . ?
Co33 O16 Co3 86.2(2) 2_556 . ?
Co3 O16 Co3 96.38(14) 2_556 . ?
Si2 O16 Co3' 128.2(2) . . ?
Co33 O16 Co3' 7.3(3) . . ?
Co33 O16 Co3' 96.9(3) 2_556 . ?
Co3 O16 Co3' 98.6(2) 2_556 . ?
Co3 O16 Co3' 23.52(16) . . ?
Si2 O16 Co3' 125.7(2) . 2_556 ?
Co33 O16 Co3' 98.4(3) . 2_556 ?
Co33 O16 Co3' 8.7(2) 2_556 2_556 ?
Co3 O16 Co3' 22.16(15) 2_556 2_556 ?
Co3 O16 Co3' 94.71(19) . 2_556 ?
Co3' O16 Co3' 105.6(2) . 2_556 ?
V8 O17 Co2 138.31(19) . . ?
V5 O18 Co1 140.88(19) . . ?
V4 O23 Co1 139.5(2) 2_457 . ?
O24 V1 O2 112.20(18) . . ?
O24 V1 O10 109.25(18) . 2_557 ?
O2 V1 O10 138.47(14) . 2_557 ?
O24 V1 O8 104.48(17) . 2_557 ?
O2 V1 O8 90.79(14) . 2_557 ?
O10 V1 O8 81.23(13) 2_557 2_557 ?
O24 V1 O3 107.19(17) . . ?
O2 V1 O3 78.28(14) . . ?
O10 V1 O3 87.48(13) 2_557 . ?
O8 V1 O3 148.32(13) 2_557 . ?
O24 V1 V4 108.32(14) . 2_557 ?
O2 V1 V4 122.99(10) . 2_557 ?
O10 V1 V4 41.13(10) 2_557 2_557 ?
O8 V1 V4 40.45(9) 2_557 2_557 ?
O3 V1 V4 124.73(10) . 2_557 ?
O24 V1 V2 112.13(14) . . ?
O2 V1 V2 37.66(10) . . ?
O10 V1 V2 120.80(9) 2_557 . ?
O8 V1 V2 124.71(10) 2_557 . ?
O3 V1 V2 40.92(9) . . ?
V4 V1 V2 139.55(3) 2_557 . ?
O21 V2 O2 112.33(17) . . ?
O21 V2 O4 110.97(18) . . ?
O2 V2 O4 80.92(13) . . ?
O21 V2 O5 109.45(17) . . ?
O2 V2 O5 137.77(14) . . ?
O4 V2 O5 78.85(13) . . ?
O21 V2 O3 108.13(18) . . ?
O2 V2 O3 79.53(14) . . ?
O4 V2 O3 140.51(14) . . ?
O5 V2 O3 93.35(13) . . ?
O21 V2 V8 113.77(16) . . ?
O2 V2 V8 40.64(10) . . ?
O4 V2 V8 40.84(9) . . ?
O5 V2 V8 114.43(10) . . ?
O3 V2 V8 115.83(10) . . ?
O21 V2 V1 113.02(14) . . ?
O2 V2 V1 38.02(10) . . ?
O4 V2 V1 114.28(10) . . ?
O5 V2 V1 125.46(10) . . ?
O3 V2 V1 41.81(9) . . ?
V8 V2 V1 77.21(3) . . ?
O21 V2 V3 113.55(14) . . ?
O2 V2 V3 112.87(10) . . ?
O4 V2 V3 37.94(9) . . ?
O5 V2 V3 41.11(10) . . ?
O3 V2 V3 125.83(10) . . ?
V8 V2 V3 76.69(3) . . ?
V1 V2 V3 132.60(3) . . ?
O19 V3 O4 109.79(16) . . ?
O19 V3 O6 104.98(17) . . ?
O4 V3 O6 91.84(14) . . ?
O19 V3 O7 110.84(16) . . ?
O4 V3 O7 139.19(13) . . ?
O6 V3 O7 81.33(13) . . ?
O19 V3 O5 106.46(17) . . ?
O4 V3 O5 78.30(14) . . ?
O6 V3 O5 148.55(13) . . ?
O7 V3 O5 86.88(13) . . ?
O19 V3 V4 110.12(13) . . ?
O4 V3 V4 124.04(10) . . ?
O6 V3 V4 40.63(9) . . ?
O7 V3 V4 40.98(10) . . ?
O5 V3 V4 124.02(10) . . ?
O19 V3 V2 110.69(13) . . ?
O4 V3 V2 38.00(10) . . ?
O6 V3 V2 125.59(10) . . ?
O7 V3 V2 119.91(10) . . ?
O5 V3 V2 40.49(9) . . ?
V4 V3 V2 139.19(3) . . ?
O23 V4 O6 112.46(16) 2_457 . ?
O23 V4 O8 112.14(16) 2_457 . ?
O6 V4 O8 135.40(13) . . ?
O23 V4 O7 111.92(16) 2_457 . ?
O6 V4 O7 81.82(13) . . ?
O8 V4 O7 81.54(13) . . ?
O23 V4 O10 112.09(16) 2_457 . ?
O6 V4 O10 82.28(14) . . ?
O8 V4 O10 81.67(13) . . ?
O7 V4 O10 135.99(13) . . ?
O23 V4 V5 115.36(13) 2_457 . ?
O6 V4 V5 115.62(10) . . ?
O8 V4 V5 40.28(9) . . ?
O7 V4 V5 41.64(9) . . ?
O10 V4 V5 114.77(10) . . ?
O23 V4 V3 116.19(13) 2_457 . ?
O6 V4 V3 40.95(10) . . ?
O8 V4 V3 114.68(10) . . ?
O7 V4 V3 41.16(9) . . ?
O10 V4 V3 115.34(10) . . ?
V5 V4 V3 79.57(3) . . ?
O23 V4 V1 115.69(13) 2_457 2_557 ?
O6 V4 V1 115.52(10) . 2_557 ?
O8 V4 V1 40.80(10) . 2_557 ?
O7 V4 V1 114.92(9) . 2_557 ?
O10 V4 V1 41.22(9) . 2_557 ?
V5 V4 V1 78.24(3) . 2_557 ?
V3 V4 V1 128.12(3) . 2_557 ?
O23 V4 V6 116.61(13) 2_457 . ?
O6 V4 V6 41.26(10) . . ?
O8 V4 V6 114.66(10) . . ?
O7 V4 V6 115.04(9) . . ?
O10 V4 V6 41.27(9) . . ?
V5 V4 V6 128.03(3) . . ?
V3 V4 V6 78.87(3) . . ?
V1 V4 V6 79.12(3) 2_557 . ?
O18 V5 O8 107.14(16) . . ?
O18 V5 O13 108.65(15) . . ?
O8 V5 O13 91.05(14) . . ?
O18 V5 O7 111.89(15) . . ?
O8 V5 O7 81.41(13) . . ?
O13 V5 O7 139.21(13) . . ?
O18 V5 O9 104.37(16) . . ?
O8 V5 O9 148.48(13) . . ?
O13 V5 O9 78.31(13) . . ?
O7 V5 O9 87.51(13) . . ?
O18 V5 V4 111.79(12) . . ?
O8 V5 V4 40.56(9) . . ?
O13 V5 V4 123.74(10) . . ?
O7 V5 V4 41.22(10) . . ?
O9 V5 V4 124.97(10) . . ?
O18 V5 V7 108.23(12) . 2_557 ?
O8 V5 V7 124.87(10) . 2_557 ?
O13 V5 V7 37.75(10) . 2_557 ?
O7 V5 V7 120.82(9) . 2_557 ?
O9 V5 V7 40.79(9) . 2_557 ?
V4 V5 V7 139.98(3) . 2_557 ?
O20 V6 O12 111.01(18) . . ?
O20 V6 O6 105.90(18) . . ?
O12 V6 O6 89.98(14) . . ?
O20 V6 O10 110.77(18) . . ?
O12 V6 O10 138.13(14) . . ?
O6 V6 O10 81.29(13) . . ?
O20 V6 O11 105.79(18) . . ?
O12 V6 O11 78.30(13) . . ?
O6 V6 O11 148.31(13) . . ?
O10 V6 O11 88.00(13) . . ?
O20 V6 V4 110.91(14) . . ?
O12 V6 V4 121.86(11) . . ?
O6 V6 V4 40.54(9) . . ?
O10 V6 V4 41.01(10) . . ?
O11 V6 V4 124.78(10) . . ?
O20 V6 V7 110.22(14) . . ?
O12 V6 V7 37.84(10) . . ?
O6 V6 V7 124.27(10) . . ?
O10 V6 V7 121.05(9) . . ?
O11 V6 V7 40.78(9) . . ?
V4 V6 V7 138.86(3) . . ?
O22 V7 O12 111.88(17) . . ?
O22 V7 O13 110.27(17) . 2_557 ?
O12 V7 O13 81.31(13) . 2_557 ?
O22 V7 O11 110.22(17) . . ?
O12 V7 O11 79.77(13) . . ?
O13 V7 O11 139.25(14) 2_557 . ?
O22 V7 O9 109.01(17) . 2_557 ?
O12 V7 O9 138.60(15) . 2_557 ?
O13 V7 O9 78.89(13) 2_557 2_557 ?
O11 V7 O9 92.22(13) . 2_557 ?
O22 V7 V8 112.72(15) . . ?
O12 V7 V8 40.93(10) . . ?
O13 V7 V8 41.00(9) 2_557 . ?
O11 V7 V8 115.88(10) . . ?
O9 V7 V8 115.02(10) 2_557 . ?
O22 V7 V6 113.95(13) . . ?
O12 V7 V6 38.43(10) . . ?
O13 V7 V6 114.49(10) 2_557 . ?
O11 V7 V6 41.67(9) . . ?
O9 V7 V6 125.01(10) 2_557 . ?
V8 V7 V6 77.73(3) . . ?
O22 V7 V5 112.45(14) . 2_557 ?
O12 V7 V5 113.79(10) . 2_557 ?
O13 V7 V5 38.10(9) 2_557 2_557 ?
O11 V7 V5 124.54(10) . 2_557 ?
O9 V7 V5 41.04(9) 2_557 2_557 ?
V8 V7 V5 77.29(3) . 2_557 ?
V6 V7 V5 132.84(3) . 2_557 ?
O17 V8 O2 108.89(17) . . ?
O17 V8 O12 107.05(17) . . ?
O2 V8 O12 144.06(14) . . ?
O17 V8 O4 106.21(16) . . ?
O2 V8 O4 79.95(13) . . ?
O12 V8 O4 90.31(14) . . ?
O17 V8 O13 107.79(16) . 2_557 ?
O2 V8 O13 89.53(13) . 2_557 ?
O12 V8 O13 79.44(13) . 2_557 ?
O4 V8 O13 146.00(14) . 2_557 ?
O17 V8 V2 108.02(14) . . ?
O2 V8 V2 39.96(9) . . ?
O12 V8 V2 125.73(11) . . ?
O4 V8 V2 40.53(10) . . ?
O13 V8 V2 125.33(10) 2_557 . ?
O17 V8 V7 107.51(14) . . ?
O2 V8 V7 124.89(10) . . ?
O12 V8 V7 39.99(9) . . ?
O4 V8 V7 126.18(10) . . ?
O13 V8 V7 40.05(9) 2_557 . ?
V2 V8 V7 144.46(3) . . ?
O23 Co1 N3 95.82(17) . . ?
O23 Co1 O18 86.58(13) . . ?
N3 Co1 O18 87.65(18) . . ?
O23 Co1 N6 88.0(2) . . ?
N3 Co1 N6 175.6(2) . . ?
O18 Co1 N6 90.5(2) . . ?
O23 Co1 N4 177.4(2) . . ?
N3 Co1 N4 81.7(2) . . ?
O18 Co1 N4 93.98(18) . . ?
N6 Co1 N4 94.6(3) . . ?
O23 Co1 N5 85.7(2) . . ?
N3 Co1 N5 100.7(3) . . ?
O18 Co1 N5 169.2(3) . . ?
N6 Co1 N5 81.6(3) . . ?
N4 Co1 N5 94.0(3) . . ?
N7 Co2 N7 180.0 2_547 . ?
N7 Co2 N8 82.1(5) 2_547 2_547 ?
N7 Co2 N8 97.9(5) . 2_547 ?
N7 Co2 N8 97.9(5) 2_547 . ?
N7 Co2 N8 82.1(5) . . ?
N8 Co2 N8 180.0 2_547 . ?
N7 Co2 O17 90.0(2) 2_547 . ?
N7 Co2 O17 90.0(2) . . ?
N8 Co2 O17 91.8(2) 2_547 . ?
N8 Co2 O17 88.2(2) . . ?
N7 Co2 O17 90.0(2) 2_547 2_547 ?
N7 Co2 O17 90.0(2) . 2_547 ?
N8 Co2 O17 88.2(2) 2_547 2_547 ?
N8 Co2 O17 91.8(2) . 2_547 ?
O17 Co2 O17 180.00(8) . 2_547 ?
Co3 Co3' N1 127.0(6) . . ?
Co3 Co3' O16 68.9(4) . . ?
N1 Co3' O16 162.6(5) . . ?
Co3 Co3' N2 78.1(5) . . ?
N1 Co3' N2 96.9(5) . . ?
O16 Co3' N2 93.3(3) . . ?
Co3 Co3' O16 61.3(3) . 2_556 ?
N1 Co3' O16 105.9(4) . 2_556 ?
O16 Co3' O16 74.4(2) . 2_556 ?
N2 Co3' O16 139.3(4) . 2_556 ?
Co3 Co3' C2 133.0(7) . . ?
N1 Co3' C2 43.9(6) . . ?
O16 Co3' C2 133.1(6) . . ?
N2 Co3' C2 62.1(6) . . ?
O16 Co3' C2 149.8(6) 2_556 . ?
Co33 Co3 Co3' 30.4(6) . . ?
Co33 Co3 O25W 173.9(6) . . ?
Co3' Co3 O25W 154.8(5) . . ?
Co33 Co3 O16 76.6(5) . 2_556 ?
Co3' Co3 O16 96.6(4) . 2_556 ?
O25W Co3 O16 102.1(3) . 2_556 ?
Co33 Co3 O16 63.0(5) . . ?
Co3' Co3 O16 87.6(4) . . ?
O25W Co3 O16 111.0(3) . . ?
O16 Co3 O16 83.62(14) 2_556 . ?
Co33 Co3 N1 59.8(6) . . ?
Co3' Co3 N1 34.2(4) . . ?
O25W Co3 N1 126.3(4) . . ?
O16 Co3 N1 94.7(3) 2_556 . ?
O16 Co3 N1 121.4(2) . . ?
Co33 Co3 N2 100.3(6) . . ?
Co3' Co3 N2 79.4(5) . . ?
O25W Co3 N2 81.3(4) . . ?
O16 Co3 N2 175.7(3) 2_556 . ?
O16 Co3 N2 97.7(3) . . ?
N1 Co3 N2 81.1(3) . . ?
Co33 Co3 Co33 77.3(6) . 2_556 ?
Co3' Co3 Co33 107.4(5) . 2_556 ?
O25W Co3 Co33 97.8(4) . 2_556 ?
O16 Co3 Co33 41.32(17) 2_556 2_556 ?
O16 Co3 Co33 46.28(17) . 2_556 ?
N1 Co3 Co33 126.1(3) . 2_556 ?
N2 Co3 Co33 141.3(3) . 2_556 ?
O14 Si1 O15 108.30(19) . . ?
O14 Si1 O9 107.44(17) . . ?
O15 Si1 O9 112.55(19) . . ?
O14 Si1 O5 106.15(18) . . ?
O15 Si1 O5 112.03(19) . . ?
O9 Si1 O5 110.05(18) . . ?
O16 Si2 O3 112.98(19) . . ?
O16 Si2 O11 112.96(19) . 2_557 ?
O3 Si2 O11 108.79(17) . 2_557 ?
O16 Si2 O14 110.66(18) . . ?
O3 Si2 O14 105.46(18) . . ?
O11 Si2 O14 105.46(17) 2_557 . ?
Co3 Co33 O16 94.3(6) . . ?
Co3 Co33 N1 99.1(6) . . ?
O16 Co33 N1 161.1(5) . . ?
Co3 Co33 O16 80.8(6) . 2_556 ?
O16 Co33 O16 90.3(4) . 2_556 ?
N1 Co33 O16 104.8(4) . 2_556 ?
Co3 Co33 Co33 86.1(7) . 2_556 ?
O16 Co33 Co33 47.8(2) . 2_556 ?
N1 Co33 Co33 146.0(5) . 2_556 ?
O16 Co33 Co33 42.5(2) 2_556 2_556 ?
Co3 Co33 Co3 102.7(6) . 2_556 ?
O16 Co33 Co3 47.3(2) . 2_556 ?
N1 Co33 Co3 139.9(4) . 2_556 ?
O16 Co33 Co3 47.52(19) 2_556 2_556 ?
Co33 Co33 Co3 16.55(16) 2_556 2_556 ?

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
N2 C1 C2 C3 161.3(16) . . . . ?
N2 C1 C2 N1 49(2) . . . . ?
N2 C1 C2 Co3' 13.9(17) . . . . ?
N3 C4 C5 N4 -36.2(15) . . . . ?
C6 C4 C5 N4 -175.7(10) . . . . ?
N6 C7 C8 N5 40(2) . . . . ?
N6 C7 C8 C9 -179.8(14) . . . . ?
N7 C10 C11 N8 66(2) . . . . ?
C12 C10 C11 N8 -172.9(11) . . . . ?
C1 C2 N1 Co3' -58.3(17) . . . . ?
C3 C2 N1 Co3' 175.1(13) . . . . ?
C1 C2 N1 Co33 -62.7(18) . . . . ?
C3 C2 N1 Co33 170.8(12) . . . . ?
Co3' C2 N1 Co33 -4.4(4) . . . . ?
C1 C2 N1 Co3 -41.2(18) . . . . ?
C3 C2 N1 Co3 -167.8(12) . . . . ?
Co3' C2 N1 Co3 17.1(3) . . . . ?
C2 C1 N2 Co3' -14.1(18) . . . . ?
C2 C1 N2 Co3 -27(2) . . . . ?
C5 C4 N3 Co1 22.5(11) . . . . ?
C6 C4 N3 Co1 164.1(7) . . . . ?
C4 C5 N4 Co1 29.0(12) . . . . ?
C7 C8 N5 Co1 -31.1(17) . . . . ?
C9 C8 N5 Co1 -172.6(12) . . . . ?
C8 C7 N6 Co1 -26.1(18) . . . . ?
C11 C10 N7 Co2 -50.9(19) . . . . ?
C12 C10 N7 Co2 -168.0(10) . . . . ?
C10 C11 N8 Co2 -39.3(13) . . . . ?
Co1 O18 V5 O8 88.0(3) . . . . ?
Co1 O18 V5 O13 -9.1(4) . . . . ?
Co1 O18 V5 O7 175.5(3) . . . . ?
Co1 O18 V5 O9 -91.4(3) . . . . ?
Co1 O18 V5 V4 130.9(3) . . . . ?
Co1 O18 V5 V7 -49.0(3) . . . 2_557 ?
Co2 O17 V8 O2 -113.9(3) . . . . ?
Co2 O17 V8 O12 66.3(3) . . . . ?
Co2 O17 V8 O4 -29.2(4) . . . . ?
Co2 O17 V8 O13 150.4(3) . . . 2_557 ?
Co2 O17 V8 V2 -71.6(3) . . . . ?
Co2 O17 V8 V7 108.2(3) . . . . ?
C2 N1 Co3' Co3 116.6(10) . . . . ?
Co33 N1 Co3' Co3 -95(3) . . . . ?
C2 N1 Co3' O16 -89.1(18) . . . . ?
Co33 N1 Co3' O16 59(3) . . . . ?
Co3 N1 Co3' O16 154(2) . . . . ?
C2 N1 Co3' N2 36.4(9) . . . . ?
Co33 N1 Co3' N2 -175(3) . . . . ?
Co3 N1 Co3' N2 -80.3(7) . . . . ?
C2 N1 Co3' O16 -177.7(8) . . . 2_556 ?
Co33 N1 Co3' O16 -29(3) . . . 2_556 ?
Co3 N1 Co3' O16 65.7(6) . . . 2_556 ?
Co33 N1 Co3' C2 148(3) . . . . ?
Co3 N1 Co3' C2 -116.6(10) . . . . ?
N1 Co3' Co3 Co33 137.7(17) . . . . ?
O16 Co3' Co3 Co33 -34.3(13) . . . . ?
N2 Co3' Co3 Co33 -132.6(14) . . . . ?
O16 Co3' Co3 Co33 49.0(13) 2_556 . . . ?
C2 Co3' Co3 Co33 -164.3(18) . . . . ?
N1 Co3' Co3 O25W -49.2(13) . . . . ?
O16 Co3' Co3 O25W 138.8(9) . . . . ?
N2 Co3' Co3 O25W 40.5(10) . . . . ?
O16 Co3' Co3 O25W -137.9(9) 2_556 . . . ?
C2 Co3' Co3 O25W 8.9(15) . . . . ?
N1 Co3' Co3 O16 88.7(7) . . . 2_556 ?
O16 Co3' Co3 O16 -83.29(15) . . . 2_556 ?
N2 Co3' Co3 O16 178.4(3) . . . 2_556 ?
C2 Co3' Co3 O16 146.7(8) . . . 2_556 ?
N1 Co3' Co3 O16 172.0(7) . . . . ?
N2 Co3' Co3 O16 -98.3(3) . . . . ?
O16 Co3' Co3 O16 83.29(15) 2_556 . . . ?
C2 Co3' Co3 O16 -130.0(9) . . . . ?
O16 Co3' Co3 N1 -172.0(7) . . . . ?
N2 Co3' Co3 N1 89.7(7) . . . . ?
O16 Co3' Co3 N1 -88.7(7) 2_556 . . . ?
C2 Co3' Co3 N1 58.0(9) . . . . ?
N1 Co3' Co3 N2 -89.7(7) . . . . ?
O16 Co3' Co3 N2 98.3(3) . . . . ?
O16 Co3' Co3 N2 -178.4(3) 2_556 . . . ?
C2 Co3' Co3 N2 -31.7(8) . . . . ?
N1 Co3' Co3 Co33 129.6(6) . . . 2_556 ?
O16 Co3' Co3 Co33 -42.4(2) . . . 2_556 ?
N2 Co3' Co3 Co33 -140.7(3) . . . 2_556 ?
O16 Co3' Co3 Co33 40.9(2) 2_556 . . 2_556 ?
C2 Co3' Co3 Co33 -172.4(8) . . . 2_556 ?
Si2 O14 Si1 O15 179.4(2) . . . . ?
Si2 O14 Si1 O9 57.6(3) . . . . ?
Si2 O14 Si1 O5 -60.1(3) . . . . ?
V7 O9 Si1 O14 -10.8(3) 2_557 . . . ?
V5 O9 Si1 O14 -171.2(2) . . . . ?
V7 O9 Si1 O15 -129.9(3) 2_557 . . . ?
V5 O9 Si1 O15 69.7(3) . . . . ?
V7 O9 Si1 O5 104.4(3) 2_557 . . . ?
V5 O9 Si1 O5 -56.0(3) . . . . ?
V2 O5 Si1 O14 11.9(3) . . . . ?
V3 O5 Si1 O14 172.4(2) . . . . ?
V2 O5 Si1 O15 129.9(2) . . . . ?
V3 O5 Si1 O15 -69.5(3) . . . . ?
V2 O5 Si1 O9 -104.1(2) . . . . ?
V3 O5 Si1 O9 56.5(3) . . . . ?
Co33 O16 Si2 O3 -168.1(4) . . . . ?
Co33 O16 Si2 O3 24.0(5) 2_556 . . . ?
Co3 O16 Si2 O3 -6.7(4) 2_556 . . . ?
Co3 O16 Si2 O3 161.0(2) . . . . ?
Co3' O16 Si2 O3 -168.5(3) . . . . ?
Co3' O16 Si2 O3 20.8(3) 2_556 . . . ?
Co33 O16 Si2 O11 -44.1(5) . . . 2_557 ?
Co33 O16 Si2 O11 148.1(4) 2_556 . . 2_557 ?
Co3 O16 Si2 O11 117.3(3) 2_556 . . 2_557 ?
Co3 O16 Si2 O11 -75.0(3) . . . 2_557 ?
Co3' O16 Si2 O11 -44.5(4) . . . 2_557 ?
Co3' O16 Si2 O11 144.9(3) 2_556 . . 2_557 ?
Co33 O16 Si2 O14 73.9(5) . . . . ?
Co33 O16 Si2 O14 -94.0(4) 2_556 . . . ?
Co3 O16 Si2 O14 -124.7(3) 2_556 . . . ?
Co3 O16 Si2 O14 43.0(3) . . . . ?
Co3' O16 Si2 O14 73.5(4) . . . . ?
Co3' O16 Si2 O14 -97.2(3) 2_556 . . . ?
V2 O3 Si2 O16 -130.7(2) . . . . ?
V1 O3 Si2 O16 69.8(3) . . . . ?
V2 O3 Si2 O11 103.0(3) . . . 2_557 ?
V1 O3 Si2 O11 -56.5(3) . . . 2_557 ?
V2 O3 Si2 O14 -9.7(3) . . . . ?
V1 O3 Si2 O14 -169.2(2) . . . . ?
Si1 O14 Si2 O16 -178.6(2) . . . . ?
Si1 O14 Si2 O3 59.0(3) . . . . ?
Si1 O14 Si2 O11 -56.1(3) . . . 2_557 ?
Co3' Co3 Co33 O16 140.8(15) . . . . ?
O16 Co3 Co33 O16 -89.6(3) 2_556 . . . ?
N1 Co3 Co33 O16 166.7(6) . . . . ?
N2 Co3 Co33 O16 93.5(4) . . . . ?
Co33 Co3 Co33 O16 -47.1(2) 2_556 . . . ?
Co3' Co3 Co33 N1 -25.9(11) . . . . ?
O16 Co3 Co33 N1 103.7(4) 2_556 . . . ?
O16 Co3 Co33 N1 -166.7(6) . . . . ?
N2 Co3 Co33 N1 -73.3(5) . . . . ?
Co33 Co3 Co33 N1 146.1(6) 2_556 . . . ?
Co3' Co3 Co33 O16 -129.6(13) . . . 2_556 ?
O16 Co3 Co33 O16 89.6(3) . . . 2_556 ?
N1 Co3 Co33 O16 -103.7(4) . . . 2_556 ?
N2 Co3 Co33 O16 -177.0(3) . . . 2_556 ?
Co33 Co3 Co33 O16 42.5(2) 2_556 . . 2_556 ?
Co3' Co3 Co33 Co33 -172.1(15) . . . 2_556 ?
O16 Co3 Co33 Co33 -42.5(2) 2_556 . . 2_556 ?
O16 Co3 Co33 Co33 47.1(2) . . . 2_556 ?
N1 Co3 Co33 Co33 -146.1(6) . . . 2_556 ?
N2 Co3 Co33 Co33 140.6(3) . . . 2_556 ?
Co3' Co3 Co33 Co3 -172.1(15) . . . 2_556 ?
O16 Co3 Co33 Co3 -42.5(2) 2_556 . . 2_556 ?
O16 Co3 Co33 Co3 47.1(2) . . . 2_556 ?
N1 Co3 Co33 Co3 -146.1(6) . . . 2_556 ?
N2 Co3 Co33 Co3 140.6(3) . . . 2_556 ?
Co33 Co3 Co33 Co3 0.000(0) 2_556 . . 2_556 ?
Si2 O16 Co33 Co3 -90.5(7) . . . . ?
Co33 O16 Co33 Co3 80.8(6) 2_556 . . . ?
Co3 O16 Co33 Co3 103.3(5) 2_556 . . . ?
Co3' O16 Co33 Co3 -88(3) . . . . ?
Co3' O16 Co33 Co3 82.2(6) 2_556 . . . ?
Si2 O16 Co33 N1 45.1(18) . . . . ?
Co33 O16 Co33 N1 -143.6(17) 2_556 . . . ?
Co3 O16 Co33 N1 -121.1(16) 2_556 . . . ?
Co3 O16 Co33 N1 135.6(19) . . . . ?
Co3' O16 Co33 N1 48(2) . . . . ?
Co3' O16 Co33 N1 -142.3(15) 2_556 . . . ?
Si2 O16 Co33 O16 -171.3(4) . . . 2_556 ?
Co33 O16 Co33 O16 0.000(1) 2_556 . . 2_556 ?
Co3 O16 Co33 O16 22.5(2) 2_556 . . 2_556 ?
Co3 O16 Co33 O16 -80.8(6) . . . 2_556 ?
Co3' O16 Co33 O16 -169(3) . . . 2_556 ?
Co3' O16 Co33 O16 1.4(4) 2_556 . . 2_556 ?
Si2 O16 Co33 Co33 -171.3(4) . . . 2_556 ?
Co3 O16 Co33 Co33 22.5(2) 2_556 . . 2_556 ?
Co3 O16 Co33 Co33 -80.8(6) . . . 2_556 ?
Co3' O16 Co33 Co33 -169(3) . . . 2_556 ?
Co3' O16 Co33 Co33 1.4(4) 2_556 . . 2_556 ?
Si2 O16 Co33 Co3 166.2(5) . . . 2_556 ?
Co33 O16 Co33 Co3 -22.5(2) 2_556 . . 2_556 ?
Co3 O16 Co33 Co3 -103.3(5) . . . 2_556 ?
Co3' O16 Co33 Co3 169(3) . . . 2_556 ?
Co3' O16 Co33 Co3 -21.13(18) 2_556 . . 2_556 ?
Co3' N1 Co33 Co3 63(3) . . . . ?
C2 N1 Co33 Co3 95.4(10) . . . . ?
Co3' N1 Co33 O16 -72(3) . . . . ?
C2 N1 Co33 O16 -39.7(19) . . . . ?
Co3 N1 Co33 O16 -135.0(19) . . . . ?
Co3' N1 Co33 O16 146(3) . . . 2_556 ?
C2 N1 Co33 O16 178.2(9) . . . 2_556 ?
Co3 N1 Co33 O16 82.8(6) . . . 2_556 ?
Co3' N1 Co33 Co33 160(4) . . . 2_556 ?
C2 N1 Co33 Co33 -168.0(11) . . . 2_556 ?
Co3 N1 Co33 Co33 96.7(12) . . . 2_556 ?
Co3' N1 Co33 Co3 -175(3) . . . 2_556 ?
C2 N1 Co33 Co3 -142.2(9) . . . 2_556 ?
Co3 N1 Co33 Co3 122.4(10) . . . 2_556 ?

_refine_diff_density_max         1.584
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.112




