# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_6dotH2O
_database_code_depnum_ccdc_archive 'CCDC 2156668'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2022-03-06 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_6dotH2O             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: synchrotron radiation used.
;
_vrf_PLAT213_6dotH2O             
;
PROBLEM: Atom C42             has ADP max/min Ratio .....        4.3 prolat
RESPONSE: Close to a disordered tBu group, may have some underlying
disorder in the ring too, but not reasonable to model this.
;
_vrf_PLAT234_6dotH2O             
;
PROBLEM: Large Hirshfeld Difference C41      --C43      .       0.30 Ang.  
RESPONSE: Close to a disordered tBu group, may have some underlying
disorder in the ring too, but not reasonable to model this.
;
_vrf_PLAT306_6dotH2O             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O13 Check 
RESPONSE: H atoms could not be located, but proximity to O(2) & O(4)
suggests H-bondind and this is perfectly reasonable for a water molecule.
;
_vrf_PLAT342_6dotH2O             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03292 Ang.  
RESPONSE: Not the best crystals, hence use of synchrotron, so
precision not great as a result.
;
_vrf_PLAT601_6dotH2O             
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        121 Ang**3
RESPONSE: Voids only contain 7 el, so not Squeezed.
;
_vrf_PLAT971_6dotH2O             
;
PROBLEM: Check Calcd Resid. Dens.  1.18Ang From O8              3.20 eA-3  
RESPONSE: This is also close to a very heavy Ta atom, so a likely 
absorption effect.
;
# 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         'C100 H132 Li N2 O17 Ta W2'
_chemical_formula_sum            'C100 H132 Li N2 O17 Ta W2'
_chemical_formula_weight         2189.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0015 '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'
O O 0.0071 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -1.1778 6.2117 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -1.3197 6.5460 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   14.1038(8)
_cell_length_b                   20.1701(6)
_cell_length_c                   19.1599(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.044(6)
_cell_angle_gamma                90
_cell_volume                     5087.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4340
_cell_measurement_theta_min      1.49
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             2212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.006
_exptl_absorpt_coefficient_mu    3.096
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.073
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_source                   'DLS Station I19'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_method       'shutterless phi and omega scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          X-ray
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_computing_data_collection       'GDA - generic data acquisition software'
_diffrn_reflns_number            16617
_diffrn_reflns_av_unetI/netI     0.1618
_diffrn_reflns_av_R_equivalents  0.1360
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.499
_diffrn_reflns_theta_max         20.147
_diffrn_reflns_theta_full        20.147
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5473
_reflns_number_gt                3871
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.1065P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5473
_refine_ls_number_parameters     676
_refine_ls_number_restraints     522
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0815
_refine_ls_wR_factor_ref         0.2194
_refine_ls_wR_factor_gt          0.2002
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.971
_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
W1 W 0.28377(8) 0.750000 0.52442(5) 0.0495(4) Uani 1 2 d S TU P . .
W2 W 0.46423(9) 0.750000 0.71742(6) 0.0599(4) Uani 1 2 d S T P . .
Ta1 Ta 0.18279(8) 0.750000 0.68130(5) 0.0536(4) Uani 1 2 d S T P D .
O1 O 0.3870(12) 0.750000 0.4748(8) 0.062(4) Uani 1 2 d S T P . .
O2 O 0.2844(8) 0.6548(5) 0.5186(5) 0.048(2) Uani 1 1 d . U . . .
O3 O 0.1955(8) 0.6564(5) 0.6771(5) 0.057(3) Uani 1 1 d . . . . .
O4 O 0.4731(8) 0.6562(6) 0.7182(6) 0.068(3) Uani 1 1 d . . . . .
O5 O 0.5935(15) 0.750000 0.6909(10) 0.081(5) Uani 1 2 d S T P . .
O6 O 0.4034(11) 0.750000 0.6068(7) 0.044(4) Uani 1 2 d S TU P . .
O7 O 0.2069(11) 0.750000 0.5785(10) 0.063(5) Uani 1 2 d S T P . .
O8 O 0.3437(12) 0.750000 0.7268(7) 0.051(4) Uani 1 2 d S TU P . .
C1 C 0.3666(19) 0.750000 0.4030(14) 0.052(6) Uani 1 2 d S T P . .
C2 C 0.3592(14) 0.6896(8) 0.3634(9) 0.061(5) Uani 1 1 d . . . . .
C3 C 0.3454(14) 0.6905(9) 0.2880(11) 0.072(5) Uani 1 1 d . . . . .
H3 H 0.342979 0.649484 0.263013 0.086 Uiso 1 1 calc R U . . .
C4 C 0.335(2) 0.750000 0.2469(12) 0.077(8) Uani 1 2 d DS T P . .
C5 C 0.318(3) 0.750000 0.1645(12) 0.104(8) Uani 1 2 d DS TU P . .
C6 C 0.424(3) 0.750000 0.1576(18) 0.140(11) Uani 1 2 d S TU P . .
H6A H 0.415992 0.750000 0.104594 0.210 Uiso 1 2 calc R U P . .
H6B H 0.461543 0.789671 0.181849 0.210 Uiso 0.5 1 calc R U P . .
H6C H 0.461543 0.710329 0.181849 0.210 Uiso 0.5 1 calc R U P . .
C7 C 0.252(2) 0.6910(14) 0.1263(12) 0.151(10) Uani 1 1 d . U . . .
H7A H 0.241058 0.691127 0.072836 0.227 Uiso 1 1 calc R U . . .
H7B H 0.285177 0.649630 0.148913 0.227 Uiso 1 1 calc R U . . .
H7C H 0.185793 0.694351 0.132547 0.227 Uiso 1 1 calc R U . . .
C8 C 0.3634(14) 0.6253(7) 0.4045(9) 0.059(5) Uani 1 1 d . . . . .
H8A H 0.407524 0.631221 0.457495 0.071 Uiso 1 1 calc R U . . .
H8B H 0.394859 0.590949 0.382804 0.071 Uiso 1 1 calc R U . . .
C9 C 0.2280(13) 0.6146(7) 0.4588(9) 0.054(4) Uani 1 1 d . U . . .
C10 C 0.2601(14) 0.6008(7) 0.4011(9) 0.056(5) Uani 1 1 d . . . . .
C11 C 0.1914(16) 0.5683(8) 0.3373(11) 0.068(5) Uani 1 1 d . . . . .
H11 H 0.209541 0.562341 0.294533 0.081 Uiso 1 1 calc R U . . .
C12 C 0.0992(14) 0.5451(7) 0.3360(9) 0.057(5) Uani 1 1 d D . . . .
C13 C 0.0760(14) 0.5533(7) 0.3996(10) 0.061(5) Uani 1 1 d . . . . .
H13 H 0.015274 0.533948 0.400855 0.073 Uiso 1 1 calc R U . . .
C14 C 0.1366(13) 0.5881(7) 0.4612(9) 0.046(4) Uani 1 1 d . . . . .
C15 C 0.0210(15) 0.5162(9) 0.2669(9) 0.092(5) Uani 1 1 d D U . . .
C16 C -0.006(3) 0.5797(16) 0.206(2) 0.105(10) Uani 0.51(2) 1 d D U P A 1
H16A H 0.057311 0.599197 0.205297 0.126 Uiso 0.51(2) 1 calc R U P A 1
H16B H -0.046250 0.563393 0.155703 0.126 Uiso 0.51(2) 1 calc R U P A 1
H16C H -0.044944 0.613370 0.220914 0.126 Uiso 0.51(2) 1 calc R U P A 1
C17 C -0.071(2) 0.4920(18) 0.264(2) 0.090(9) Uani 0.51(2) 1 d D U P A 1
H17A H -0.108833 0.475817 0.213649 0.108 Uiso 0.51(2) 1 calc R U P A 1
H17B H -0.059733 0.455499 0.299983 0.108 Uiso 0.51(2) 1 calc R U P A 1
H17C H -0.109189 0.527371 0.277044 0.108 Uiso 0.51(2) 1 calc R U P A 1
C18 C 0.075(3) 0.4705(19) 0.222(2) 0.092(9) Uani 0.51(2) 1 d D U P A 1
H18A H 0.140265 0.490384 0.225736 0.111 Uiso 0.51(2) 1 calc R U P A 1
H18B H 0.086656 0.425908 0.243392 0.111 Uiso 0.51(2) 1 calc R U P A 1
H18C H 0.030951 0.467877 0.169003 0.111 Uiso 0.51(2) 1 calc R U P A 1
C16X C 0.032(3) 0.4363(13) 0.2939(19) 0.095(9) Uani 0.49(2) 1 d D U P A 2
H16D H 0.102928 0.422550 0.309410 0.113 Uiso 0.49(2) 1 calc R U P A 2
H16E H 0.008202 0.431199 0.335931 0.113 Uiso 0.49(2) 1 calc R U P A 2
H16F H -0.009840 0.408589 0.252065 0.113 Uiso 0.49(2) 1 calc R U P A 2
C17X C -0.079(2) 0.531(2) 0.247(2) 0.096(9) Uani 0.49(2) 1 d D U P A 2
H17D H -0.117513 0.507327 0.200289 0.116 Uiso 0.49(2) 1 calc R U P A 2
H17E H -0.103428 0.517276 0.286312 0.116 Uiso 0.49(2) 1 calc R U P A 2
H17F H -0.088895 0.578790 0.238354 0.116 Uiso 0.49(2) 1 calc R U P A 2
C18X C 0.061(3) 0.505(2) 0.198(2) 0.094(9) Uani 0.49(2) 1 d D U P A 2
H18D H 0.133945 0.494992 0.218179 0.113 Uiso 0.49(2) 1 calc R U P A 2
H18E H 0.023998 0.468594 0.166786 0.113 Uiso 0.49(2) 1 calc R U P A 2
H18F H 0.049985 0.545926 0.168163 0.113 Uiso 0.49(2) 1 calc R U P A 2
C19 C 0.1078(13) 0.5964(8) 0.5289(9) 0.059(5) Uani 1 1 d . . . . .
H19A H 0.038534 0.578593 0.517824 0.070 Uiso 1 1 calc R U . . .
H19B H 0.106534 0.644222 0.540012 0.070 Uiso 1 1 calc R U . . .
C20 C 0.2272(14) 0.5925(7) 0.6669(9) 0.053(5) Uani 1 1 d . . . . .
C21 C 0.1825(14) 0.5605(8) 0.5990(9) 0.055(5) Uani 1 1 d . . . . .
C22 C 0.2034(15) 0.4953(7) 0.5950(10) 0.063(5) Uani 1 1 d . . . . .
H22 H 0.169358 0.472082 0.549762 0.075 Uiso 1 1 calc R U . . .
C23 C 0.2744(17) 0.4605(7) 0.6558(12) 0.072(6) Uani 1 1 d D . . . .
C24 C 0.3211(16) 0.4967(9) 0.7176(12) 0.074(6) Uani 1 1 d . . . . .
H24 H 0.370972 0.474774 0.758175 0.088 Uiso 1 1 calc R U . . .
C25 C 0.3034(15) 0.5626(8) 0.7277(11) 0.068(5) Uani 1 1 d . . . . .
C26 C 0.2961(15) 0.3872(8) 0.6532(11) 0.096(5) Uani 1 1 d D U . . .
C27 C 0.230(2) 0.3545(14) 0.5820(16) 0.102(8) Uani 0.638(17) 1 d D U P B 1
H27A H 0.158199 0.361783 0.575034 0.153 Uiso 0.638(17) 1 calc R U P B 1
H27B H 0.243818 0.373665 0.539700 0.153 Uiso 0.638(17) 1 calc R U P B 1
H27C H 0.243867 0.306842 0.584745 0.153 Uiso 0.638(17) 1 calc R U P B 1
C28 C 0.274(3) 0.3526(13) 0.718(2) 0.107(8) Uani 0.638(17) 1 d D U P B 1
H28A H 0.316192 0.372648 0.765606 0.160 Uiso 0.638(17) 1 calc R U P B 1
H28B H 0.202215 0.358054 0.710804 0.160 Uiso 0.638(17) 1 calc R U P B 1
H28C H 0.290125 0.305325 0.718309 0.160 Uiso 0.638(17) 1 calc R U P B 1
C29 C 0.408(2) 0.3782(13) 0.668(2) 0.091(8) Uani 0.638(17) 1 d D U P B 1
H29A H 0.447542 0.400362 0.714808 0.137 Uiso 0.638(17) 1 calc R U P B 1
H29B H 0.424047 0.330835 0.671735 0.137 Uiso 0.638(17) 1 calc R U P B 1
H29C H 0.423998 0.397658 0.626690 0.137 Uiso 0.638(17) 1 calc R U P B 1
C27X C 0.198(3) 0.351(2) 0.638(3) 0.097(10) Uani 0.362(17) 1 d D U P B 2
H27D H 0.145043 0.369828 0.594160 0.145 Uiso 0.362(17) 1 calc R U P B 2
H27E H 0.206800 0.303817 0.629119 0.145 Uiso 0.362(17) 1 calc R U P B 2
H27F H 0.176774 0.354936 0.681639 0.145 Uiso 0.362(17) 1 calc R U P B 2
C28X C 0.329(4) 0.379(2) 0.586(3) 0.099(10) Uani 0.362(17) 1 d D U P B 2
H28D H 0.393565 0.403039 0.595138 0.149 Uiso 0.362(17) 1 calc R U P B 2
H28E H 0.338885 0.332241 0.577464 0.149 Uiso 0.362(17) 1 calc R U P B 2
H28F H 0.277120 0.397843 0.540978 0.149 Uiso 0.362(17) 1 calc R U P B 2
C29X C 0.379(4) 0.359(2) 0.721(2) 0.109(11) Uani 0.362(17) 1 d D U P B 2
H29D H 0.442273 0.383380 0.729702 0.164 Uiso 0.362(17) 1 calc R U P B 2
H29E H 0.359141 0.363197 0.764852 0.164 Uiso 0.362(17) 1 calc R U P B 2
H29F H 0.389167 0.312078 0.712332 0.164 Uiso 0.362(17) 1 calc R U P B 2
C30 C 0.3617(17) 0.6013(9) 0.7981(10) 0.074(6) Uani 1 1 d . . . . .
H30A H 0.350741 0.649385 0.788184 0.088 Uiso 1 1 calc R U . . .
H30B H 0.336054 0.589460 0.838324 0.088 Uiso 1 1 calc R U . . .
C31 C 0.5234(18) 0.6125(10) 0.7772(12) 0.087(6) Uani 1 1 d . . . . .
C32 C 0.4708(18) 0.5864(8) 0.8226(11) 0.070(5) Uani 1 1 d . . . . .
C33 C 0.525(2) 0.5496(10) 0.8838(11) 0.095(7) Uani 1 1 d . . . . .
H33 H 0.489996 0.531597 0.913664 0.114 Uiso 1 1 calc R U . . .
C34 C 0.629(2) 0.5370(10) 0.9047(11) 0.102(9) Uani 1 1 d D . . . .
C35 C 0.676(2) 0.5563(12) 0.8545(13) 0.121(10) Uani 1 1 d . . . . .
H35 H 0.742626 0.541282 0.861811 0.145 Uiso 1 1 calc R U . . .
C36 C 0.626(2) 0.5972(11) 0.7941(13) 0.096(7) Uani 1 1 d . . . . .
C37 C 0.684(3) 0.4988(13) 0.9760(12) 0.126(9) Uani 1 1 d D . . . .
C38 C 0.627(2) 0.4326(11) 0.9801(14) 0.144(12) Uani 1 1 d . . . . .
H38A H 0.615942 0.406309 0.934859 0.215 Uiso 1 1 calc R U . . .
H38B H 0.561132 0.443249 0.983981 0.215 Uiso 1 1 calc R U . . .
H38C H 0.667895 0.407017 1.024103 0.215 Uiso 1 1 calc R U . . .
C39 C 0.795(2) 0.4830(13) 0.9833(14) 0.141(11) Uani 1 1 d . . . . .
H39A H 0.794817 0.462549 0.936883 0.212 Uiso 1 1 calc R U . . .
H39B H 0.825040 0.452277 1.025049 0.212 Uiso 1 1 calc R U . . .
H39C H 0.834438 0.524061 0.992546 0.212 Uiso 1 1 calc R U . . .
C40 C 0.680(3) 0.5441(12) 1.0433(13) 0.159(14) Uani 1 1 d . . . . .
H40A H 0.707407 0.519251 1.090258 0.238 Uiso 1 1 calc R U . . .
H40B H 0.610026 0.557032 1.034210 0.238 Uiso 1 1 calc R U . . .
H40C H 0.721669 0.583987 1.046740 0.238 Uiso 1 1 calc R U . . .
C41 C 0.679(2) 0.6227(12) 0.7429(15) 0.117(9) Uani 1 1 d . . . . .
H41A H 0.628688 0.629269 0.691726 0.140 Uiso 1 1 calc R U . . .
H41B H 0.730316 0.590393 0.740646 0.140 Uiso 1 1 calc R U . . .
C42 C 0.688(3) 0.750000 0.7448(16) 0.122(16) Uani 1 2 d S T P . .
C43 C 0.729(2) 0.6883(16) 0.7751(17) 0.122(9) Uani 1 1 d . . . . .
C44 C 0.820(2) 0.691(2) 0.838(2) 0.168(15) Uani 1 1 d . . . . .
H44 H 0.849538 0.651019 0.861214 0.201 Uiso 1 1 calc R U . . .
C45 C 0.869(4) 0.750000 0.867(3) 0.18(3) Uani 1 2 d DS T P . .
C46 C 0.960(5) 0.770(4) 0.935(3) 0.24(3) Uani 0.5 1 d D U P C -1
C47 C 1.047(5) 0.809(3) 0.929(4) 0.23(3) Uani 0.5 1 d D U P C -1
H47A H 1.023577 0.853679 0.911102 0.281 Uiso 0.5 1 calc R U P C -1
H47B H 1.101195 0.811269 0.977876 0.281 Uiso 0.5 1 calc R U P C -1
H47C H 1.072154 0.787066 0.893198 0.281 Uiso 0.5 1 calc R U P C -1
C48 C 0.934(5) 0.804(4) 1.000(5) 0.25(3) Uani 0.5 1 d D U P C -1
H48A H 0.877621 0.780781 1.006919 0.297 Uiso 0.5 1 calc R U P C -1
H48B H 0.994134 0.802085 1.045845 0.297 Uiso 0.5 1 calc R U P C -1
H48C H 0.915733 0.850291 0.986393 0.297 Uiso 0.5 1 calc R U P C -1
C49 C 0.990(7) 0.700(5) 0.962(5) 0.25(3) Uani 0.5 1 d D U P C -1
H49A H 0.931167 0.676448 0.964861 0.298 Uiso 0.5 1 calc R U P C -1
H49B H 1.014956 0.677303 0.926495 0.298 Uiso 0.5 1 calc R U P C -1
H49C H 1.043997 0.701506 1.011173 0.298 Uiso 0.5 1 calc R U P C -1
O9 O 0.1822(11) 0.750000 0.4342(8) 0.046(3) Uani 1 2 d DS TU P . .
C50 C 0.106(2) 0.750000 0.3595(13) 0.084(7) Uani 1 2 d DS TU P . .
H50A H 0.116031 0.789637 0.332422 0.100 Uiso 0.5 1 calc R U P . .
H50B H 0.116031 0.710363 0.332422 0.100 Uiso 0.5 1 calc R U P . .
C51 C 0.012(2) 0.750000 0.359(2) 0.124(11) Uani 1 2 d S TU P . .
H51A H -0.035348 0.750000 0.306666 0.186 Uiso 1 2 calc R U P . .
H51B H 0.001213 0.710329 0.384164 0.186 Uiso 0.5 1 calc R U P . .
H51C H 0.001213 0.789671 0.384164 0.186 Uiso 0.5 1 calc R U P . .
O10 O 0.0429(17) 0.750000 0.6342(12) 0.095(6) Uani 1 2 d DS TU P . .
C52 C -0.065(2) 0.732(2) 0.616(3) 0.119(9) Uani 0.5 1 d D U P D -1
H52A H -0.076447 0.683911 0.604526 0.142 Uiso 0.5 1 calc R U P D -1
H52B H -0.110429 0.758007 0.573665 0.142 Uiso 0.5 1 calc R U P D -1
C53 C -0.080(3) 0.750000 0.692(3) 0.162(13) Uani 1 2 d S TU P . .
H53A H -0.150321 0.740015 0.687282 0.243 Uiso 0.5 1 calc R U P D .
H53B H -0.033211 0.723932 0.732955 0.243 Uiso 0.5 1 calc R U P . .
H53C H -0.066877 0.797339 0.702381 0.243 Uiso 0.5 1 calc R U P . .
O11 O 0.1828(14) 0.750000 0.7783(8) 0.069(5) Uani 1 2 d DS TU P . .
C54 C 0.232(3) 0.750000 0.8590(12) 0.137(9) Uani 1 2 d DS TU P D .
H54A H 0.198890 0.788802 0.872563 0.165 Uiso 0.5 1 calc R U P . .
H54B H 0.198890 0.711198 0.872563 0.165 Uiso 0.5 1 calc R U P . .
C55 C 0.312(4) 0.750000 0.9084(19) 0.169(15) Uani 1 2 d S TU P . .
H55A H 0.301887 0.750000 0.956473 0.254 Uiso 1 2 calc R U P D .
H55B H 0.349908 0.710329 0.904793 0.254 Uiso 0.5 1 calc R U P . .
H55C H 0.349908 0.789671 0.904793 0.254 Uiso 0.5 1 calc R U P . .
O12 O 0.5397(15) 0.750000 0.8163(9) 0.089(5) Uani 1 2 d DS TU P . .
C56 C 0.610(3) 0.750000 0.8934(12) 0.113(8) Uani 1 2 d DS TU P . .
H56A H 0.654170 0.710335 0.901927 0.135 Uiso 0.5 1 calc R U P . .
H56B H 0.654170 0.789665 0.901928 0.135 Uiso 0.5 1 calc R U P . .
C57 C 0.563(4) 0.750000 0.943(2) 0.160(13) Uani 1 2 d S TU P . .
H57A H 0.613097 0.750000 0.993658 0.240 Uiso 1 2 calc R U P . .
H57B H 0.519970 0.789671 0.935295 0.240 Uiso 0.5 1 calc R U P . .
H57C H 0.519970 0.710329 0.935295 0.240 Uiso 0.5 1 calc R U P . .
Li1 Li 0.531(3) 0.750000 0.570(4) 0.101(19) Uani 1 2 d S T P . .
N1 N 0.598(2) 0.8229(11) 0.5459(13) 0.161(9) Uani 1 1 d . U . . .
C58 C 0.605(3) 0.8776(16) 0.549(2) 0.199(11) Uani 1 1 d . U . . .
C59 C 0.628(3) 0.9532(12) 0.5382(18) 0.181(13) Uani 1 1 d . U . . .
H59A H 0.626341 0.959877 0.487009 0.272 Uiso 1 1 calc R U . . .
H59B H 0.695900 0.964813 0.573702 0.272 Uiso 1 1 calc R U . . .
H59C H 0.577195 0.981374 0.546986 0.272 Uiso 1 1 calc R U . . .
O13 O 0.4413(13) 0.5493(8) 0.5935(8) 0.113(5) 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
W1 O7 1.749(16) . ?
W1 O9 1.806(14) . ?
W1 O6 1.852(15) . ?
W1 O2 1.923(10) . ?
W1 O2 1.923(10) 4_575 ?
W1 O1 2.004(15) . ?
W2 O8 1.772(16) . ?
W2 O12 1.809(17) . ?
W2 O4 1.897(13) . ?
W2 O4 1.897(13) 4_575 ?
W2 O6 1.980(14) . ?
W2 O5 2.062(18) . ?
Ta1 O10 1.85(2) . ?
Ta1 O11 1.859(13) . ?
Ta1 O3 1.901(11) . ?
Ta1 O3 1.901(11) 4_575 ?
Ta1 O7 2.115(17) . ?
Ta1 O8 2.119(15) . ?
O1 C1 1.30(3) . ?
O1 Li1 2.19(6) . ?
O2 C9 1.395(18) . ?
O3 C20 1.401(17) . ?
O4 C31 1.41(2) . ?
O5 C42 1.37(4) . ?
O5 Li1 2.16(7) . ?
O6 Li1 2.15(5) . ?
C1 C2 1.42(2) 4_575 ?
C1 C2 1.42(2) . ?
C2 C3 1.39(2) . ?
C2 C8 1.51(2) . ?
C3 C4 1.41(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.512(19) . ?
C5 C7 1.53(3) 4_575 ?
C5 C7 1.53(3) . ?
C5 C6 1.54(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.52(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.37(2) . ?
C9 C14 1.41(2) . ?
C10 C11 1.42(2) . ?
C11 C12 1.37(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.38(2) . ?
C12 C15 1.504(17) . ?
C13 C14 1.37(2) . ?
C13 H13 0.9500 . ?
C14 C19 1.50(2) . ?
C15 C17X 1.36(3) . ?
C15 C17 1.36(3) . ?
C15 C18X 1.62(2) . ?
C15 C18 1.63(2) . ?
C15 C16X 1.68(2) . ?
C15 C16 1.68(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16X H16D 0.9800 . ?
C16X H16E 0.9800 . ?
C16X H16F 0.9800 . ?
C17X H17D 0.9800 . ?
C17X H17E 0.9800 . ?
C17X H17F 0.9800 . ?
C18X H18D 0.9800 . ?
C18X H18E 0.9800 . ?
C18X H18F 0.9800 . ?
C19 C21 1.56(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.38(2) . ?
C20 C25 1.41(2) . ?
C21 C22 1.36(2) . ?
C22 C23 1.42(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.34(3) . ?
C23 C26 1.515(17) . ?
C24 C25 1.38(2) . ?
C24 H24 0.9500 . ?
C25 C30 1.52(2) . ?
C26 C27 1.50(2) . ?
C26 C27X 1.51(2) . ?
C26 C29 1.51(2) . ?
C26 C29X 1.51(2) . ?
C26 C28X 1.54(3) . ?
C26 C28 1.55(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27X H27D 0.9800 . ?
C27X H27E 0.9800 . ?
C27X H27F 0.9800 . ?
C28X H28D 0.9800 . ?
C28X H28E 0.9800 . ?
C28X H28F 0.9800 . ?
C29X H29D 0.9800 . ?
C29X H29E 0.9800 . ?
C29X H29F 0.9800 . ?
C30 C32 1.47(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.40(3) . ?
C31 C32 1.43(3) . ?
C32 C33 1.36(3) . ?
C33 C34 1.41(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.40(4) . ?
C34 C37 1.516(19) . ?
C35 C36 1.39(3) . ?
C35 H35 0.9500 . ?
C36 C41 1.52(3) . ?
C37 C39 1.55(4) . ?
C37 C38 1.58(4) . ?
C37 C40 1.60(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.52(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.41(3) . ?
C42 C43 1.41(3) 4_575 ?
C43 C44 1.41(4) . ?
C44 C45 1.38(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.51(2) . ?
C46 C47 1.50(6) . ?
C46 C49 1.50(6) . ?
C46 C48 1.57(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O9 C50 1.45(2) . ?
C50 C51 1.32(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O10 C52 1.48(2) . ?
C52 C53 1.59(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 H53A 0.9800 4_575 ?
C53 H53B 0.9801 4_575 ?
C53 H53C 0.9800 4_575 ?
O11 C54 1.45(2) . ?
C54 C55 1.19(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
O12 C56 1.45(2) . ?
C56 C57 1.34(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
Li1 N1 1.90(4) 4_575 ?
Li1 N1 1.90(4) . ?
N1 C58 1.11(3) . ?
C58 C59 1.59(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 W1 O9 96.9(7) . . ?
O7 W1 O6 93.7(7) . . ?
O9 W1 O6 169.5(5) . . ?
O7 W1 O2 93.0(3) . . ?
O9 W1 O2 87.9(3) . . ?
O6 W1 O2 91.6(3) . . ?
O7 W1 O2 93.0(3) . 4_575 ?
O9 W1 O2 87.9(3) . 4_575 ?
O6 W1 O2 91.6(3) . 4_575 ?
O2 W1 O2 173.1(5) . 4_575 ?
O7 W1 O1 172.7(7) . . ?
O9 W1 O1 90.4(6) . . ?
O6 W1 O1 79.0(6) . . ?
O2 W1 O1 87.3(3) . . ?
O2 W1 O1 87.3(3) 4_575 . ?
O8 W2 O12 96.8(8) . . ?
O8 W2 O4 93.6(3) . . ?
O12 W2 O4 88.8(3) . . ?
O8 W2 O4 93.6(3) . 4_575 ?
O12 W2 O4 88.8(3) . 4_575 ?
O4 W2 O4 172.7(7) . 4_575 ?
O8 W2 O6 92.6(6) . . ?
O12 W2 O6 170.5(8) . . ?
O4 W2 O6 90.6(3) . . ?
O4 W2 O6 90.6(3) 4_575 . ?
O8 W2 O5 172.1(6) . . ?
O12 W2 O5 91.1(9) . . ?
O4 W2 O5 86.6(3) . . ?
O4 W2 O5 86.6(3) 4_575 . ?
O6 W2 O5 79.5(6) . . ?
O10 Ta1 O11 96.0(8) . . ?
O10 Ta1 O3 94.5(3) . . ?
O11 Ta1 O3 94.4(3) . . ?
O10 Ta1 O3 94.5(3) . 4_575 ?
O11 Ta1 O3 94.4(3) . 4_575 ?
O3 Ta1 O3 166.7(6) . 4_575 ?
O10 Ta1 O7 92.6(7) . . ?
O11 Ta1 O7 171.4(7) . . ?
O3 Ta1 O7 84.9(3) . . ?
O3 Ta1 O7 84.9(3) 4_575 . ?
O10 Ta1 O8 175.5(7) . . ?
O11 Ta1 O8 88.4(7) . . ?
O3 Ta1 O8 85.1(3) . . ?
O3 Ta1 O8 85.1(3) 4_575 . ?
O7 Ta1 O8 82.9(6) . . ?
C1 O1 W1 125.4(15) . . ?
C1 O1 Li1 132(2) . . ?
W1 O1 Li1 102.5(16) . . ?
C9 O2 W1 127.9(9) . . ?
C20 O3 Ta1 163.6(10) . . ?
C31 O4 W2 130.1(11) . . ?
C42 O5 W2 121.7(16) . . ?
C42 O5 Li1 136(2) . . ?
W2 O5 Li1 101.8(14) . . ?
W1 O6 W2 145.6(7) . . ?
W1 O6 Li1 109.4(18) . . ?
W2 O6 Li1 105.0(19) . . ?
W1 O7 Ta1 153.2(9) . . ?
W2 O8 Ta1 152.0(8) . . ?
O1 C1 C2 120.7(11) . 4_575 ?
O1 C1 C2 120.7(11) . . ?
C2 C1 C2 118(2) 4_575 . ?
C3 C2 C1 120.1(16) . . ?
C3 C2 C8 121.2(15) . . ?
C1 C2 C8 118.6(14) . . ?
C2 C3 C4 122.5(17) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C3 116(2) 4_575 . ?
C3 C4 C5 121.9(11) 4_575 . ?
C3 C4 C5 121.9(11) . . ?
C4 C5 C7 109.7(18) . 4_575 ?
C4 C5 C7 109.7(18) . . ?
C7 C5 C7 102(3) 4_575 . ?
C4 C5 C6 107(3) . . ?
C7 C5 C6 113.9(19) 4_575 . ?
C7 C5 C6 113.9(19) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 C10 113.6(15) . . ?
C2 C8 H8A 108.8 . . ?
C10 C8 H8A 108.8 . . ?
C2 C8 H8B 108.8 . . ?
C10 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 O2 121.7(16) . . ?
C10 C9 C14 121.4(15) . . ?
O2 C9 C14 116.9(14) . . ?
C9 C10 C11 118.0(17) . . ?
C9 C10 C8 119.5(16) . . ?
C11 C10 C8 122.4(15) . . ?
C12 C11 C10 121.5(16) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 117.8(15) . . ?
C11 C12 C15 122.6(17) . . ?
C13 C12 C15 119.5(17) . . ?
C14 C13 C12 123.3(16) . . ?
C14 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C13 C14 C9 117.3(14) . . ?
C13 C14 C19 121.5(15) . . ?
C9 C14 C19 121.2(15) . . ?
C17X C15 C12 122(2) . . ?
C17 C15 C12 124(2) . . ?
C17X C15 C18X 115(2) . . ?
C12 C15 C18X 114(2) . . ?
C17 C15 C18 113(2) . . ?
C12 C15 C18 111(2) . . ?
C17X C15 C16X 106(2) . . ?
C12 C15 C16X 98.3(17) . . ?
C18X C15 C16X 95.8(19) . . ?
C17 C15 C16 106(2) . . ?
C12 C15 C16 103.2(18) . . ?
C18 C15 C16 95(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C16X H16D 109.5 . . ?
C15 C16X H16E 109.5 . . ?
H16D C16X H16E 109.5 . . ?
C15 C16X H16F 109.5 . . ?
H16D C16X H16F 109.5 . . ?
H16E C16X H16F 109.5 . . ?
C15 C17X H17D 109.5 . . ?
C15 C17X H17E 109.5 . . ?
H17D C17X H17E 109.5 . . ?
C15 C17X H17F 109.5 . . ?
H17D C17X H17F 109.5 . . ?
H17E C17X H17F 109.5 . . ?
C15 C18X H18D 109.5 . . ?
C15 C18X H18E 109.5 . . ?
H18D C18X H18E 109.5 . . ?
C15 C18X H18F 109.5 . . ?
H18D C18X H18F 109.5 . . ?
H18E C18X H18F 109.5 . . ?
C14 C19 C21 112.7(14) . . ?
C14 C19 H19A 109.1 . . ?
C21 C19 H19A 109.1 . . ?
C14 C19 H19B 109.1 . . ?
C21 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 O3 119.9(15) . . ?
C21 C20 C25 122.2(15) . . ?
O3 C20 C25 117.8(14) . . ?
C22 C21 C20 118.0(16) . . ?
C22 C21 C19 119.7(16) . . ?
C20 C21 C19 122.3(15) . . ?
C21 C22 C23 122.5(17) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C24 C23 C22 115.6(15) . . ?
C24 C23 C26 121.2(19) . . ?
C22 C23 C26 123.2(18) . . ?
C23 C24 C25 126.2(19) . . ?
C23 C24 H24 116.9 . . ?
C25 C24 H24 116.9 . . ?
C24 C25 C20 114.9(18) . . ?
C24 C25 C30 123.5(18) . . ?
C20 C25 C30 121.6(15) . . ?
C27 C26 C29 112.7(18) . . ?
C27X C26 C29X 111(2) . . ?
C27 C26 C23 113.0(18) . . ?
C27X C26 C23 107(2) . . ?
C29 C26 C23 108.7(17) . . ?
C29X C26 C23 116(3) . . ?
C27X C26 C28X 109(2) . . ?
C29X C26 C28X 108(2) . . ?
C23 C26 C28X 105(2) . . ?
C27 C26 C28 107.0(17) . . ?
C29 C26 C28 107.0(16) . . ?
C23 C26 C28 108.2(17) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C27X H27D 109.5 . . ?
C26 C27X H27E 109.5 . . ?
H27D C27X H27E 109.5 . . ?
C26 C27X H27F 109.5 . . ?
H27D C27X H27F 109.5 . . ?
H27E C27X H27F 109.5 . . ?
C26 C28X H28D 109.5 . . ?
H28D C28X H28E 109.5 . . ?
C26 C28X H28F 109.5 . . ?
H28E C28X H28F 109.5 . . ?
C26 C29X H29D 109.5 . . ?
C26 C29X H29E 109.5 . . ?
H29D C29X H29E 109.5 . . ?
C26 C29X H29F 109.5 . . ?
H29D C29X H29F 109.5 . . ?
H29E C29X H29F 109.5 . . ?
C32 C30 C25 110.4(16) . . ?
C32 C30 H30A 109.6 . . ?
C25 C30 H30A 109.6 . . ?
C32 C30 H30B 109.6 . . ?
C25 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C36 C31 O4 120(2) . . ?
C36 C31 C32 120(2) . . ?
O4 C31 C32 120(2) . . ?
C33 C32 C31 118(2) . . ?
C33 C32 C30 126(2) . . ?
C31 C32 C30 116.2(17) . . ?
C32 C33 C34 123(2) . . ?
C32 C33 H33 118.4 . . ?
C34 C33 H33 118.4 . . ?
C35 C34 C33 117.1(19) . . ?
C35 C34 C37 123(3) . . ?
C33 C34 C37 119(3) . . ?
C36 C35 C34 121(2) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C31 120(2) . . ?
C35 C36 C41 121(3) . . ?
C31 C36 C41 119(2) . . ?
C34 C37 C39 111(3) . . ?
C34 C37 C38 112(2) . . ?
C39 C37 C38 110(2) . . ?
C34 C37 C40 106(2) . . ?
C39 C37 C40 112(2) . . ?
C38 C37 C40 106(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 C43 107(2) . . ?
C36 C41 H41A 110.3 . . ?
C43 C41 H41A 110.3 . . ?
C36 C41 H41B 110.3 . . ?
C43 C41 H41B 110.3 . . ?
H41A C41 H41B 108.5 . . ?
O5 C42 C43 117.1(19) . . ?
O5 C42 C43 117.1(19) . 4_575 ?
C43 C42 C43 125(4) . 4_575 ?
C42 C43 C44 115(3) . . ?
C42 C43 C41 123(2) . . ?
C44 C43 C41 122(3) . . ?
C45 C44 C43 124(4) . . ?
C45 C44 H44 118.2 . . ?
C43 C44 H44 118.2 . . ?
C44 C45 C44 118(4) . 4_575 ?
C44 C45 C46 136(4) . . ?
C44 C45 C46 106(4) 4_575 . ?
C47 C46 C49 112(8) . . ?
C47 C46 C45 122(6) . . ?
C49 C46 C45 96(5) . . ?
C47 C46 C48 105(4) . . ?
C49 C46 C48 105(4) . . ?
C45 C46 C48 116(6) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 O9 W1 176.0(15) . . ?
C51 C50 O9 113(3) . . ?
C51 C50 H50A 108.9 . . ?
O9 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
O9 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 O10 Ta1 160(2) . . ?
O10 C52 C53 101(3) . . ?
O10 C52 H52A 111.5 . . ?
C53 C52 H52A 111.5 . . ?
O10 C52 H52B 111.5 . . ?
C53 C52 H52B 111.5 . . ?
H52A C52 H52B 109.3 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C53 H53A 115(2) . 4_575 ?
H53B C53 H53A 123.6 . 4_575 ?
H53C C53 H53A 86.1 . 4_575 ?
C52 C53 H53B 125.6(18) . 4_575 ?
H53A C53 H53B 123.6 . 4_575 ?
H53B C53 H53B 64.9 . 4_575 ?
H53A C53 H53B 109.5 4_575 4_575 ?
C52 C53 H53C 83.1(16) . 4_575 ?
H53A C53 H53C 86.2 . 4_575 ?
H53C C53 H53C 154.0 . 4_575 ?
H53A C53 H53C 109.5 4_575 4_575 ?
H53B C53 H53C 109.5 4_575 4_575 ?
C54 O11 Ta1 154(2) . . ?
C55 C54 O11 143(5) . . ?
C55 C54 H54A 101.1 . . ?
O11 C54 H54A 101.1 . . ?
C55 C54 H54B 101.1 . . ?
O11 C54 H54B 101.1 . . ?
H54A C54 H54B 104.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 O12 W2 174(2) . . ?
C57 C56 O12 113(3) . . ?
C57 C56 H56A 109.1 . . ?
O12 C56 H56A 109.1 . . ?
C57 C56 H56B 109.1 . . ?
O12 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N1 Li1 N1 102(3) 4_575 . ?
N1 Li1 O6 129.1(14) 4_575 . ?
N1 Li1 O6 129.1(14) . . ?
N1 Li1 O5 102(2) 4_575 . ?
N1 Li1 O5 102(2) . . ?
O6 Li1 O5 74(2) . . ?
N1 Li1 O1 101(3) 4_575 . ?
N1 Li1 O1 101(3) . . ?
O6 Li1 O1 69.0(14) . . ?
O5 Li1 O1 143(3) . . ?
C58 N1 Li1 143(4) . . ?
N1 C58 C59 165(4) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

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
O8 W2 O4 C31 -97.8(17) . . . . ?
O12 W2 O4 C31 -1.0(18) . . . . ?
O6 W2 O4 C31 169.5(17) . . . . ?
O5 W2 O4 C31 90.1(17) . . . . ?
O7 W1 O6 W2 0.000(2) . . . . ?
O9 W1 O6 W2 180.000(11) . . . . ?
O2 W1 O6 W2 -93.1(3) . . . . ?
O2 W1 O6 W2 93.1(3) 4_575 . . . ?
O1 W1 O6 W2 180.000(2) . . . . ?
O7 W1 O6 Li1 180.000(9) . . . . ?
O9 W1 O6 Li1 0.000(18) . . . . ?
O2 W1 O6 Li1 86.9(3) . . . . ?
O2 W1 O6 Li1 -86.9(3) 4_575 . . . ?
O1 W1 O6 Li1 0.000(9) . . . . ?
O9 W1 O7 Ta1 180.000(4) . . . . ?
O6 W1 O7 Ta1 0.000(5) . . . . ?
O2 W1 O7 Ta1 91.8(3) . . . . ?
O2 W1 O7 Ta1 -91.8(3) 4_575 . . . ?
O12 W2 O8 Ta1 180.000(5) . . . . ?
O4 W2 O8 Ta1 -90.8(3) . . . . ?
O4 W2 O8 Ta1 90.8(3) 4_575 . . . ?
O6 W2 O8 Ta1 0.000(5) . . . . ?
W1 O1 C1 C2 92(2) . . . 4_575 ?
Li1 O1 C1 C2 -88(2) . . . 4_575 ?
W1 O1 C1 C2 -92(2) . . . . ?
Li1 O1 C1 C2 88(2) . . . . ?
O1 C1 C2 C3 -175(2) . . . . ?
C2 C1 C2 C3 0(3) 4_575 . . . ?
O1 C1 C2 C8 7(3) . . . . ?
C2 C1 C2 C8 -177.9(14) 4_575 . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C8 C2 C3 C4 176(2) . . . . ?
C2 C3 C4 C3 4(4) . . . 4_575 ?
C2 C3 C4 C5 -179(3) . . . . ?
C3 C4 C5 C7 -36(4) 4_575 . . 4_575 ?
C3 C4 C5 C7 147(2) . . . 4_575 ?
C3 C4 C5 C7 -147(2) 4_575 . . . ?
C3 C4 C5 C7 36(4) . . . . ?
C3 C4 C5 C6 88(3) 4_575 . . . ?
C3 C4 C5 C6 -88(3) . . . . ?
C3 C2 C8 C10 -88(2) . . . . ?
C1 C2 C8 C10 90(2) . . . . ?
W1 O2 C9 C10 84.7(17) . . . . ?
W1 O2 C9 C14 -96.2(15) . . . . ?
O2 C9 C10 C11 -170.4(14) . . . . ?
C14 C9 C10 C11 10(2) . . . . ?
O2 C9 C10 C8 5(2) . . . . ?
C14 C9 C10 C8 -174.4(14) . . . . ?
C2 C8 C10 C9 -96.2(18) . . . . ?
C2 C8 C10 C11 78.7(18) . . . . ?
C9 C10 C11 C12 -7(2) . . . . ?
C8 C10 C11 C12 178.5(15) . . . . ?
C10 C11 C12 C13 -1(2) . . . . ?
C10 C11 C12 C15 174.2(15) . . . . ?
C11 C12 C13 C14 6(2) . . . . ?
C15 C12 C13 C14 -170.0(16) . . . . ?
C12 C13 C14 C9 -2(2) . . . . ?
C12 C13 C14 C19 179.3(15) . . . . ?
C10 C9 C14 C13 -6(2) . . . . ?
O2 C9 C14 C13 174.4(13) . . . . ?
C10 C9 C14 C19 172.4(15) . . . . ?
O2 C9 C14 C19 -7(2) . . . . ?
C11 C12 C15 C17X -138(2) . . . . ?
C13 C12 C15 C17X 38(3) . . . . ?
C11 C12 C15 C17 179(2) . . . . ?
C13 C12 C15 C17 -6(3) . . . . ?
C11 C12 C15 C18X 8(3) . . . . ?
C13 C12 C15 C18X -176(2) . . . . ?
C11 C12 C15 C18 40(2) . . . . ?
C13 C12 C15 C18 -145(2) . . . . ?
C11 C12 C15 C16X 108(2) . . . . ?
C13 C12 C15 C16X -76(2) . . . . ?
C11 C12 C15 C16 -61(2) . . . . ?
C13 C12 C15 C16 114(2) . . . . ?
C13 C14 C19 C21 114.2(17) . . . . ?
C9 C14 C19 C21 -64.6(18) . . . . ?
Ta1 O3 C20 C21 -91(4) . . . . ?
Ta1 O3 C20 C25 90(3) . . . . ?
O3 C20 C21 C22 -169.8(15) . . . . ?
C25 C20 C21 C22 9(3) . . . . ?
O3 C20 C21 C19 9(2) . . . . ?
C25 C20 C21 C19 -172.4(16) . . . . ?
C14 C19 C21 C22 -53(2) . . . . ?
C14 C19 C21 C20 128.5(16) . . . . ?
C20 C21 C22 C23 -5(3) . . . . ?
C19 C21 C22 C23 177.0(16) . . . . ?
C21 C22 C23 C24 -1(3) . . . . ?
C21 C22 C23 C26 177.8(17) . . . . ?
C22 C23 C24 C25 3(3) . . . . ?
C26 C23 C24 C25 -176.3(18) . . . . ?
C23 C24 C25 C20 2(3) . . . . ?
C23 C24 C25 C30 -177.7(18) . . . . ?
C21 C20 C25 C24 -8(3) . . . . ?
O3 C20 C25 C24 171.3(15) . . . . ?
C21 C20 C25 C30 171.7(17) . . . . ?
O3 C20 C25 C30 -9(3) . . . . ?
C24 C23 C26 C27 175(2) . . . . ?
C22 C23 C26 C27 -4(3) . . . . ?
C24 C23 C26 C27X 120(3) . . . . ?
C22 C23 C26 C27X -59(3) . . . . ?
C24 C23 C26 C29 -59(2) . . . . ?
C22 C23 C26 C29 122(2) . . . . ?
C24 C23 C26 C29X -5(3) . . . . ?
C22 C23 C26 C29X 176(3) . . . . ?
C24 C23 C26 C28X -124(3) . . . . ?
C22 C23 C26 C28X 57(3) . . . . ?
C24 C23 C26 C28 57(3) . . . . ?
C22 C23 C26 C28 -122(2) . . . . ?
C24 C25 C30 C32 44(2) . . . . ?
C20 C25 C30 C32 -135.7(18) . . . . ?
W2 O4 C31 C36 -86(2) . . . . ?
W2 O4 C31 C32 90(2) . . . . ?
C36 C31 C32 C33 3(3) . . . . ?
O4 C31 C32 C33 -173.6(17) . . . . ?
C36 C31 C32 C30 -176.1(19) . . . . ?
O4 C31 C32 C30 7(3) . . . . ?
C25 C30 C32 C33 -108(2) . . . . ?
C25 C30 C32 C31 71(2) . . . . ?
C31 C32 C33 C34 1(3) . . . . ?
C30 C32 C33 C34 -180(2) . . . . ?
C32 C33 C34 C35 -8(3) . . . . ?
C32 C33 C34 C37 177(2) . . . . ?
C33 C34 C35 C36 12(4) . . . . ?
C37 C34 C35 C36 -173(2) . . . . ?
C34 C35 C36 C31 -8(4) . . . . ?
C34 C35 C36 C41 175(2) . . . . ?
O4 C31 C36 C35 177.2(19) . . . . ?
C32 C31 C36 C35 0(3) . . . . ?
O4 C31 C36 C41 -6(3) . . . . ?
C32 C31 C36 C41 177.0(19) . . . . ?
C35 C34 C37 C39 -2(3) . . . . ?
C33 C34 C37 C39 173(2) . . . . ?
C35 C34 C37 C38 -125(3) . . . . ?
C33 C34 C37 C38 50(3) . . . . ?
C35 C34 C37 C40 120(3) . . . . ?
C33 C34 C37 C40 -65(3) . . . . ?
C35 C36 C41 C43 -90(3) . . . . ?
C31 C36 C41 C43 93(3) . . . . ?
W2 O5 C42 C43 84(2) . . . . ?
Li1 O5 C42 C43 -96(2) . . . . ?
W2 O5 C42 C43 -84(2) . . . 4_575 ?
Li1 O5 C42 C43 96(2) . . . 4_575 ?
O5 C42 C43 C44 -171(2) . . . . ?
C43 C42 C43 C44 -4(5) 4_575 . . . ?
O5 C42 C43 C41 9(4) . . . . ?
C43 C42 C43 C41 176(2) 4_575 . . . ?
C36 C41 C43 C42 -103(3) . . . . ?
C36 C41 C43 C44 77(3) . . . . ?
C42 C43 C44 C45 -2(6) . . . . ?
C41 C43 C44 C45 178(5) . . . . ?
C43 C44 C45 C44 7(9) . . . 4_575 ?
C43 C44 C45 C46 174(6) . . . . ?
C44 C45 C46 C47 125(8) . . . . ?
C44 C45 C46 C47 -67(8) 4_575 . . . ?
C44 C45 C46 C49 5(11) . . . . ?
C44 C45 C46 C49 172(6) 4_575 . . . ?
C44 C45 C46 C48 -105(8) . . . . ?
C44 C45 C46 C48 63(6) 4_575 . . . ?
O11 Ta1 O10 C52 -47(6) . . . . ?
O3 Ta1 O10 C52 48(6) . . . . ?
O3 Ta1 O10 C52 -141(6) 4_575 . . . ?
O7 Ta1 O10 C52 133(6) . . . . ?
Ta1 O10 C52 C53 62(6) . . . . ?
O10 Ta1 O11 C54 180.00(2) . . . . ?
O3 Ta1 O11 C54 85.0(3) . . . . ?
O3 Ta1 O11 C54 -85.0(3) 4_575 . . . ?
O8 Ta1 O11 C54 0.00(2) . . . . ?
Ta1 O11 C54 C55 0.00(4) . . . . ?
N1 Li1 N1 C58 -173(4) 4_575 . . . ?
O6 Li1 N1 C58 11(8) . . . . ?
O5 Li1 N1 C58 -67(6) . . . . ?
O1 Li1 N1 C58 83(6) . . . . ?
Li1 N1 C58 C59 -164(13) . . . . ?

_refine_diff_density_max         2.554
_refine_diff_density_min         -1.967
_refine_diff_density_rms         0.188



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_7dot5MeCN
_database_code_depnum_ccdc_archive 'CCDC 2156669'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2022-03-06 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H110 Mo2 N2 O10, 5(C2 H3 N)'
_chemical_formula_sum            'C102 H125 Mo2 N7 O10'
_chemical_formula_weight         1800.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   21.03282(17)
_cell_length_b                   18.94309(17)
_cell_length_c                   24.7719(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.2550(9)
_cell_angle_gamma                90
_cell_volume                     9644.88(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    35706
_cell_measurement_theta_min      2.9830
_cell_measurement_theta_max      70.2840

_exptl_crystal_description       lath
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             3800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.600
_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  
;
Rigaku 007HF equipped with Varimax confocal mirrors and 
an AFC11 goniometer and HyPix 6000 detector
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    0.3
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            87475
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.507
_diffrn_reflns_theta_max         70.394
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             17906
_reflns_number_gt                15405
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Buker SHELXTL'
_computing_publication_material  'Buker 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)+(0.0538P)²+9.3056P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     Iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17906
_refine_ls_number_parameters     1250
_refine_ls_number_restraints     593
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1133
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_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
Mo1 Mo 0.73389(2) 0.19629(2) 0.58937(2) 0.03410(7) Uani 1 1 d . . . . .
Mo2 Mo 0.48372(2) 0.11913(2) 0.40782(2) 0.03253(7) Uani 1 1 d . . . . .
O1 O 0.74655(9) 0.11881(11) 0.54459(9) 0.0398(5) Uani 1 1 d . . . . .
O2 O 0.82246(10) 0.18813(11) 0.62982(9) 0.0422(5) Uani 1 1 d . . . . .
O3 O 0.73592(9) 0.29282(11) 0.61253(8) 0.0394(5) Uani 1 1 d . . . . .
O4 O 0.65598(9) 0.22111(10) 0.53741(8) 0.0370(4) Uani 1 1 d . . . . .
O5 O 0.48512(9) 0.07780(10) 0.47717(8) 0.0378(4) Uani 1 1 d . . . . .
O6 O 0.40096(9) 0.07655(11) 0.37789(8) 0.0396(5) Uani 1 1 d . . . . .
O7 O 0.46257(9) 0.18767(10) 0.34978(8) 0.0356(4) Uani 1 1 d . . . . .
O8 O 0.55230(9) 0.18230(10) 0.44072(8) 0.0343(4) Uani 1 1 d . . . . .
O9 O 0.70036(10) 0.15941(12) 0.63854(9) 0.0453(5) Uani 1 1 d . . . . .
O10 O 0.52744(9) 0.06230(11) 0.37789(8) 0.0392(5) Uani 1 1 d . . . . .
C1 C 0.77893(14) 0.10507(15) 0.50262(13) 0.0385(6) Uani 1 1 d . . . . .
C2 C 0.74433(14) 0.10661(15) 0.44813(13) 0.0384(6) Uani 1 1 d . . . . .
C3 C 0.77734(14) 0.09060(17) 0.40672(14) 0.0423(7) Uani 1 1 d . . . . .
H3 H 0.754097 0.090754 0.369378 0.051 Uiso 1 1 calc R U . . .
C4 C 0.84385(15) 0.07423(18) 0.41824(15) 0.0476(8) Uani 1 1 d . . . . .
C5 C 0.87597(14) 0.07418(17) 0.47303(14) 0.0467(8) Uani 1 1 d . . . . .
H5 H 0.921085 0.063270 0.481533 0.056 Uiso 1 1 calc R U . . .
C6 C 0.84551(14) 0.08935(17) 0.51640(14) 0.0441(7) Uani 1 1 d . . . . .
C7 C 0.87944(16) 0.0595(2) 0.37112(16) 0.0557(9) Uani 1 1 d . . . . .
C8 C 0.8370(2) 0.0157(3) 0.3262(2) 0.109(2) Uani 1 1 d . . . . .
H8A H 0.817895 -0.023630 0.343047 0.164 Uiso 1 1 calc R U . . .
H8B H 0.863475 -0.002976 0.301323 0.164 Uiso 1 1 calc R U . . .
H8C H 0.802152 0.045283 0.305198 0.164 Uiso 1 1 calc R U . . .
C9 C 0.8981(2) 0.1299(2) 0.34998(19) 0.0796(13) Uani 1 1 d . . . . .
H9A H 0.858699 0.157757 0.336185 0.119 Uiso 1 1 calc R U . . .
H9B H 0.921035 0.122048 0.319981 0.119 Uiso 1 1 calc R U . . .
H9C H 0.926505 0.155503 0.380114 0.119 Uiso 1 1 calc R U . . .
C10 C 0.9418(2) 0.0166(2) 0.3916(2) 0.0789(13) Uani 1 1 d . . . . .
H10A H 0.972536 0.044550 0.418580 0.118 Uiso 1 1 calc R U . . .
H10B H 0.961551 0.004916 0.360281 0.118 Uiso 1 1 calc R U . . .
H10C H 0.931229 -0.027012 0.409079 0.118 Uiso 1 1 calc R U . . .
C11 C 0.88515(15) 0.08936(17) 0.57499(14) 0.0466(7) Uani 1 1 d . . . . .
H11A H 0.920333 0.053938 0.577991 0.056 Uiso 1 1 calc R U . . .
H11B H 0.856822 0.074777 0.600228 0.056 Uiso 1 1 calc R U . . .
C12 C 0.88185(14) 0.20773(17) 0.62075(13) 0.0403(7) Uani 1 1 d . . . . .
C13 C 0.91516(14) 0.16051(17) 0.59362(13) 0.0424(7) Uani 1 1 d . . . . .
C14 C 0.97562(14) 0.18066(18) 0.58521(14) 0.0452(7) Uani 1 1 d . . . . .
H14 H 0.999298 0.148592 0.567495 0.054 Uiso 1 1 calc R U . . .
C15 C 1.00317(14) 0.24660(18) 0.60187(13) 0.0444(7) Uani 1 1 d . . . . .
C16 C 0.96760(15) 0.29174(17) 0.62875(13) 0.0428(7) Uani 1 1 d . . . . .
H16 H 0.985546 0.336459 0.640908 0.051 Uiso 1 1 calc R U . . .
C17 C 0.90692(14) 0.27383(17) 0.63845(12) 0.0399(7) Uani 1 1 d . . . . .
C18 C 1.07034(16) 0.2659(2) 0.59193(17) 0.0589(9) Uani 1 1 d D U . . .
C19 C 1.0839(10) 0.2436(13) 0.5381(7) 0.092(5) Uani 0.44(3) 1 d D U P A 1
H19A H 1.072983 0.193564 0.531844 0.138 Uiso 0.44(3) 1 calc R U P A 1
H19B H 1.057647 0.271856 0.508410 0.138 Uiso 0.44(3) 1 calc R U P A 1
H19C H 1.130191 0.250668 0.538458 0.138 Uiso 0.44(3) 1 calc R U P A 1
C20 C 1.1189(6) 0.2261(7) 0.6416(7) 0.068(3) Uani 0.44(3) 1 d D U P A 1
H20A H 1.109567 0.241158 0.677015 0.103 Uiso 0.44(3) 1 calc R U P A 1
H20B H 1.112696 0.174996 0.637492 0.103 Uiso 0.44(3) 1 calc R U P A 1
H20C H 1.163976 0.238071 0.640670 0.103 Uiso 0.44(3) 1 calc R U P A 1
C21 C 1.0860(9) 0.3434(5) 0.6053(6) 0.046(3) Uani 0.44(3) 1 d D U P A 1
H21A H 1.076038 0.354907 0.641180 0.069 Uiso 0.44(3) 1 calc R U P A 1
H21B H 1.132257 0.351939 0.606674 0.069 Uiso 0.44(3) 1 calc R U P A 1
H21C H 1.059713 0.373126 0.576627 0.069 Uiso 0.44(3) 1 calc R U P A 1
C19X C 1.0627(6) 0.2650(6) 0.5265(4) 0.061(2) Uani 0.56(3) 1 d D U P A 2
H19D H 1.048692 0.218031 0.512194 0.092 Uiso 0.56(3) 1 calc R U P A 2
H19E H 1.030131 0.300068 0.509748 0.092 Uiso 0.56(3) 1 calc R U P A 2
H19F H 1.104560 0.276505 0.517228 0.092 Uiso 0.56(3) 1 calc R U P A 2
C20X C 1.1225(5) 0.2116(8) 0.6142(10) 0.105(5) Uani 0.56(3) 1 d D U P A 2
H20D H 1.106713 0.164394 0.601830 0.157 Uiso 0.56(3) 1 calc R U P A 2
H20E H 1.161844 0.222182 0.600438 0.157 Uiso 0.56(3) 1 calc R U P A 2
H20F H 1.132611 0.213202 0.654651 0.157 Uiso 0.56(3) 1 calc R U P A 2
C21X C 1.0920(10) 0.3403(6) 0.6097(7) 0.080(5) Uani 0.56(3) 1 d D U P A 2
H21D H 1.057085 0.373613 0.594566 0.120 Uiso 0.56(3) 1 calc R U P A 2
H21E H 1.101764 0.343172 0.650129 0.120 Uiso 0.56(3) 1 calc R U P A 2
H21F H 1.130998 0.352152 0.595917 0.120 Uiso 0.56(3) 1 calc R U P A 2
C22 C 0.86796(15) 0.32395(18) 0.66631(12) 0.0429(7) Uani 1 1 d . . . . .
H22A H 0.897968 0.352758 0.693899 0.052 Uiso 1 1 calc R U . . .
H22B H 0.839836 0.296498 0.685984 0.052 Uiso 1 1 calc R U . . .
C23 C 0.76310(14) 0.35317(16) 0.59682(12) 0.0375(6) Uani 1 1 d . . . . .
C24 C 0.82590(14) 0.37241(17) 0.62417(12) 0.0402(7) Uani 1 1 d . . . . .
C25 C 0.85230(15) 0.43433(17) 0.60878(13) 0.0447(7) Uani 1 1 d . . . . .
H25 H 0.894408 0.448241 0.628076 0.054 Uiso 1 1 calc R U . . .
C26 C 0.81930(15) 0.47702(17) 0.56598(14) 0.0453(7) Uani 1 1 d . . . . .
C27 C 0.75813(15) 0.45408(16) 0.53827(13) 0.0423(7) Uani 1 1 d . . . . .
H27 H 0.735143 0.481878 0.508531 0.051 Uiso 1 1 calc R U . . .
C28 C 0.72911(14) 0.39294(16) 0.55179(12) 0.0393(7) Uani 1 1 d . . . . .
C29 C 0.85120(17) 0.54389(19) 0.54889(16) 0.0579(8) Uani 1 1 d D U . . .
C30 C 0.8802(6) 0.5878(7) 0.5985(4) 0.085(3) Uani 0.634(15) 1 d D U P B 1
H30A H 0.908734 0.558268 0.625911 0.128 Uiso 0.634(15) 1 calc R U P B 1
H30B H 0.905463 0.626517 0.587344 0.128 Uiso 0.634(15) 1 calc R U P B 1
H30C H 0.845262 0.607198 0.614709 0.128 Uiso 0.634(15) 1 calc R U P B 1
C31 C 0.8062(4) 0.5869(5) 0.5047(5) 0.079(3) Uani 0.634(15) 1 d D U P B 1
H31A H 0.788347 0.556389 0.473100 0.118 Uiso 0.634(15) 1 calc R U P B 1
H31B H 0.770506 0.606259 0.519885 0.118 Uiso 0.634(15) 1 calc R U P B 1
H31C H 0.830706 0.625578 0.492520 0.118 Uiso 0.634(15) 1 calc R U P B 1
C32 C 0.9099(5) 0.5200(5) 0.5234(5) 0.080(3) Uani 0.634(15) 1 d D U P B 1
H32A H 0.893780 0.490942 0.490606 0.120 Uiso 0.634(15) 1 calc R U P B 1
H32B H 0.932033 0.561706 0.512922 0.120 Uiso 0.634(15) 1 calc R U P B 1
H32C H 0.940456 0.492400 0.550713 0.120 Uiso 0.634(15) 1 calc R U P B 1
C30X C 0.9050(9) 0.5720(13) 0.5946(9) 0.095(6) Uani 0.366(15) 1 d D U P B 2
H30D H 0.887770 0.580703 0.627748 0.142 Uiso 0.366(15) 1 calc R U P B 2
H30E H 0.940304 0.537330 0.602958 0.142 Uiso 0.366(15) 1 calc R U P B 2
H30F H 0.921802 0.616294 0.582545 0.142 Uiso 0.366(15) 1 calc R U P B 2
C31X C 0.7982(6) 0.6046(6) 0.5390(8) 0.066(4) Uani 0.366(15) 1 d D U P B 2
H31D H 0.783796 0.613826 0.573446 0.099 Uiso 0.366(15) 1 calc R U P B 2
H31E H 0.817195 0.647642 0.527150 0.099 Uiso 0.366(15) 1 calc R U P B 2
H31F H 0.760979 0.589844 0.510352 0.099 Uiso 0.366(15) 1 calc R U P B 2
C32X C 0.8735(11) 0.5294(9) 0.4971(7) 0.089(4) Uani 0.366(15) 1 d D U P B 2
H32D H 0.836975 0.511402 0.469111 0.134 Uiso 0.366(15) 1 calc R U P B 2
H32E H 0.889822 0.573077 0.483787 0.134 Uiso 0.366(15) 1 calc R U P B 2
H32F H 0.908324 0.494113 0.504200 0.134 Uiso 0.366(15) 1 calc R U P B 2
C33 C 0.66786(14) 0.36720(16) 0.51343(12) 0.0391(6) Uani 1 1 d . . . . .
H33A H 0.680805 0.330357 0.489529 0.047 Uiso 1 1 calc R U . . .
H33B H 0.650096 0.407143 0.489089 0.047 Uiso 1 1 calc R U . . .
C34 C 0.60710(13) 0.26549(16) 0.54557(12) 0.0361(6) Uani 1 1 d . . . . .
C35 C 0.61271(13) 0.33744(16) 0.53687(12) 0.0367(6) Uani 1 1 d . . . . .
C36 C 0.56297(14) 0.38144(16) 0.54592(13) 0.0414(7) Uani 1 1 d . . . . .
H36 H 0.566694 0.430873 0.540904 0.050 Uiso 1 1 calc R U . . .
C37 C 0.50783(14) 0.35534(17) 0.56213(13) 0.0421(7) Uani 1 1 d . . . . .
C38 C 0.50381(14) 0.28241(16) 0.56892(12) 0.0397(7) Uani 1 1 d . . . . .
H38 H 0.466149 0.263568 0.579067 0.048 Uiso 1 1 calc R U . . .
C39 C 0.55241(13) 0.23636(16) 0.56148(12) 0.0358(6) Uani 1 1 d . . . . .
C40 C 0.45170(17) 0.40440(19) 0.56822(17) 0.0584(9) Uani 1 1 d D U . . .
C41 C 0.4756(13) 0.4752(7) 0.5928(8) 0.076(4) Uani 0.59(2) 1 d D U P C 1
H41A H 0.506821 0.494910 0.572650 0.114 Uiso 0.59(2) 1 calc R U P C 1
H41B H 0.438644 0.507456 0.590054 0.114 Uiso 0.59(2) 1 calc R U P C 1
H41C H 0.496846 0.468972 0.631775 0.114 Uiso 0.59(2) 1 calc R U P C 1
C42 C 0.4030(5) 0.3718(6) 0.5985(5) 0.069(3) Uani 0.59(2) 1 d D U P C 1
H42A H 0.388321 0.326153 0.581720 0.104 Uiso 0.59(2) 1 calc R U P C 1
H42B H 0.423704 0.364893 0.637433 0.104 Uiso 0.59(2) 1 calc R U P C 1
H42C H 0.365501 0.403377 0.595712 0.104 Uiso 0.59(2) 1 calc R U P C 1
C43 C 0.4122(4) 0.4173(6) 0.5071(3) 0.0540(19) Uani 0.59(2) 1 d D U P C 1
H43A H 0.396259 0.372082 0.490294 0.081 Uiso 0.59(2) 1 calc R U P C 1
H43B H 0.375270 0.448550 0.507746 0.081 Uiso 0.59(2) 1 calc R U P C 1
H43C H 0.440761 0.439294 0.485333 0.081 Uiso 0.59(2) 1 calc R U P C 1
C41X C 0.4754(16) 0.4800(9) 0.5825(9) 0.051(4) Uani 0.41(2) 1 d D U P C 2
H41D H 0.511689 0.479288 0.614711 0.076 Uiso 0.41(2) 1 calc R U P C 2
H41E H 0.489957 0.500856 0.550992 0.076 Uiso 0.41(2) 1 calc R U P C 2
H41F H 0.439721 0.508289 0.590967 0.076 Uiso 0.41(2) 1 calc R U P C 2
C42X C 0.4330(12) 0.3789(8) 0.6244(9) 0.095(5) Uani 0.41(2) 1 d D U P C 2
H42D H 0.471557 0.381287 0.654604 0.143 Uiso 0.41(2) 1 calc R U P C 2
H42E H 0.398918 0.409558 0.632921 0.143 Uiso 0.41(2) 1 calc R U P C 2
H42F H 0.417132 0.330121 0.620229 0.143 Uiso 0.41(2) 1 calc R U P C 2
C43X C 0.3974(9) 0.4029(13) 0.5203(9) 0.101(6) Uani 0.41(2) 1 d D U P C 2
H43D H 0.383422 0.353951 0.512230 0.152 Uiso 0.41(2) 1 calc R U P C 2
H43E H 0.361123 0.430532 0.528254 0.152 Uiso 0.41(2) 1 calc R U P C 2
H43F H 0.411359 0.423100 0.488279 0.152 Uiso 0.41(2) 1 calc R U P C 2
C44 C 0.55030(13) 0.15713(16) 0.57026(12) 0.0385(6) Uani 1 1 d . . . . .
H44A H 0.571090 0.133722 0.542720 0.046 Uiso 1 1 calc R U . . .
H44B H 0.576896 0.146105 0.607293 0.046 Uiso 1 1 calc R U . . .
C45 C 0.45324(13) 0.08668(16) 0.52025(12) 0.0365(6) Uani 1 1 d . . . . .
C46 C 0.48343(14) 0.12516(16) 0.56606(12) 0.0378(6) Uani 1 1 d . . . . .
C47 C 0.45053(15) 0.13431(17) 0.60917(13) 0.0422(7) Uani 1 1 d . . . . .
H47 H 0.470976 0.160452 0.640841 0.051 Uiso 1 1 calc R U . . .
C48 C 0.38892(15) 0.10639(17) 0.60711(14) 0.0446(7) Uani 1 1 d . . . . .
C49 C 0.36073(15) 0.06819(17) 0.56011(13) 0.0440(7) Uani 1 1 d . . . . .
H49 H 0.318658 0.048649 0.557942 0.053 Uiso 1 1 calc R U . . .
C50 C 0.39132(14) 0.05722(16) 0.51605(13) 0.0391(7) Uani 1 1 d . . . . .
C51 C 0.35322(17) 0.11577(19) 0.65475(15) 0.0535(8) Uani 1 1 d . U . . .
C52 C 0.3888(3) 0.1682(3) 0.6984(2) 0.1080(19) Uani 1 1 d . U . . .
H52A H 0.389955 0.214848 0.681482 0.162 Uiso 1 1 calc R U . . .
H52B H 0.433324 0.151752 0.712766 0.162 Uiso 1 1 calc R U . . .
H52C H 0.365673 0.171498 0.728766 0.162 Uiso 1 1 calc R U . . .
C53 C 0.3522(2) 0.0453(2) 0.68340(16) 0.0688(10) Uani 1 1 d . U . . .
H53A H 0.328893 0.050197 0.713532 0.103 Uiso 1 1 calc R U . . .
H53B H 0.396881 0.029842 0.698416 0.103 Uiso 1 1 calc R U . . .
H53C H 0.330036 0.010313 0.656796 0.103 Uiso 1 1 calc R U . . .
C54 C 0.2845(2) 0.1402(4) 0.6329(2) 0.116(2) Uani 1 1 d . U . . .
H54A H 0.261356 0.105198 0.606914 0.174 Uiso 1 1 calc R U . . .
H54B H 0.285117 0.185566 0.613992 0.174 Uiso 1 1 calc R U . . .
H54C H 0.262377 0.145878 0.663711 0.174 Uiso 1 1 calc R U . . .
C55 C 0.35669(14) 0.01573(16) 0.46616(13) 0.0419(7) Uani 1 1 d . . . . .
H55A H 0.329963 -0.021425 0.478600 0.050 Uiso 1 1 calc R U . . .
H55B H 0.389659 -0.008010 0.449308 0.050 Uiso 1 1 calc R U . . .
C56 C 0.33751(13) 0.08960(16) 0.37957(12) 0.0367(6) Uani 1 1 d . . . . .
C57 C 0.31311(14) 0.06032(16) 0.42231(13) 0.0389(6) Uani 1 1 d . . . . .
C58 C 0.24847(14) 0.07485(17) 0.42429(13) 0.0410(7) Uani 1 1 d . . . . .
H58 H 0.230822 0.054580 0.452984 0.049 Uiso 1 1 calc R U . . .
C59 C 0.20921(14) 0.11799(16) 0.38563(13) 0.0395(7) Uani 1 1 d . . . . .
C60 C 0.23622(14) 0.14590(16) 0.34308(12) 0.0386(6) Uani 1 1 d . . . . .
H60 H 0.209969 0.175111 0.316049 0.046 Uiso 1 1 calc R U . . .
C61 C 0.30031(14) 0.13231(16) 0.33899(12) 0.0373(6) Uani 1 1 d . . . . .
C62 C 0.13817(14) 0.13492(17) 0.38750(13) 0.0428(7) Uani 1 1 d . . . . .
C63 C 0.12183(15) 0.11136(18) 0.44193(13) 0.0466(8) Uani 1 1 d . . . . .
H63A H 0.127259 0.060100 0.445832 0.070 Uiso 1 1 calc R U . . .
H63B H 0.076693 0.123948 0.442145 0.070 Uiso 1 1 calc R U . . .
H63C H 0.151061 0.134895 0.472753 0.070 Uiso 1 1 calc R U . . .
C64 C 0.09330(15) 0.0966(2) 0.33963(14) 0.0542(9) Uani 1 1 d . . . . .
H64A H 0.102052 0.113281 0.304478 0.081 Uiso 1 1 calc R U . . .
H64B H 0.047831 0.106258 0.340758 0.081 Uiso 1 1 calc R U . . .
H64C H 0.101330 0.045636 0.343043 0.081 Uiso 1 1 calc R U . . .
C65 C 0.12583(17) 0.21489(19) 0.38230(17) 0.0584(9) Uani 1 1 d . . . . .
H65A H 0.155064 0.239302 0.412632 0.088 Uiso 1 1 calc R U . . .
H65B H 0.080573 0.224805 0.384018 0.088 Uiso 1 1 calc R U . . .
H65C H 0.133992 0.231529 0.346927 0.088 Uiso 1 1 calc R U . . .
C66 C 0.32934(14) 0.16435(17) 0.29346(12) 0.0386(6) Uani 1 1 d . . . . .
H66A H 0.295002 0.168197 0.259399 0.046 Uiso 1 1 calc R U . . .
H66B H 0.363562 0.132489 0.285570 0.046 Uiso 1 1 calc R U . . .
C67 C 0.42203(13) 0.24519(15) 0.33978(11) 0.0338(6) Uani 1 1 d . . . . .
C68 C 0.35856(13) 0.23689(16) 0.30855(11) 0.0362(6) Uani 1 1 d . . . . .
C69 C 0.32057(14) 0.29685(17) 0.29515(12) 0.0390(7) Uani 1 1 d . . . . .
H69 H 0.278136 0.291822 0.272793 0.047 Uiso 1 1 calc R U . . .
C70 C 0.34215(14) 0.36426(17) 0.31318(12) 0.0396(7) Uani 1 1 d . . . . .
C71 C 0.40385(14) 0.36908(16) 0.34702(12) 0.0379(6) Uani 1 1 d . . . . .
H71 H 0.418975 0.414115 0.361021 0.046 Uiso 1 1 calc R U . . .
C72 C 0.44460(13) 0.31085(15) 0.36139(12) 0.0352(6) Uani 1 1 d . . . . .
C73 C 0.30027(15) 0.43032(18) 0.29595(14) 0.0470(7) Uani 1 1 d D U . . .
C74 C 0.2275(3) 0.4090(4) 0.2792(5) 0.063(2) Uani 0.64(2) 1 d D U P D 1
H74A H 0.221451 0.375957 0.248125 0.095 Uiso 0.64(2) 1 calc R U P D 1
H74B H 0.214201 0.386476 0.310635 0.095 Uiso 0.64(2) 1 calc R U P D 1
H74C H 0.201011 0.451278 0.268281 0.095 Uiso 0.64(2) 1 calc R U P D 1
C75 C 0.3196(6) 0.4611(6) 0.2455(4) 0.065(2) Uani 0.64(2) 1 d D U P D 1
H75A H 0.313089 0.425672 0.216020 0.098 Uiso 0.64(2) 1 calc R U P D 1
H75B H 0.292714 0.502610 0.232994 0.098 Uiso 0.64(2) 1 calc R U P D 1
H75C H 0.365520 0.474922 0.254841 0.098 Uiso 0.64(2) 1 calc R U P D 1
C76 C 0.3086(5) 0.4811(5) 0.3437(3) 0.059(2) Uani 0.64(2) 1 d D U P D 1
H76A H 0.295360 0.458209 0.375051 0.088 Uiso 0.64(2) 1 calc R U P D 1
H76B H 0.354394 0.495283 0.354535 0.088 Uiso 0.64(2) 1 calc R U P D 1
H76C H 0.281588 0.522971 0.332689 0.088 Uiso 0.64(2) 1 calc R U P D 1
C74X C 0.2331(7) 0.4231(11) 0.3088(10) 0.074(4) Uani 0.36(2) 1 d D U P D 2
H74D H 0.237347 0.412676 0.348160 0.111 Uiso 0.36(2) 1 calc R U P D 2
H74E H 0.209018 0.467358 0.299782 0.111 Uiso 0.36(2) 1 calc R U P D 2
H74F H 0.209482 0.384637 0.286753 0.111 Uiso 0.36(2) 1 calc R U P D 2
C75X C 0.2934(11) 0.4466(12) 0.2345(5) 0.065(4) Uani 0.36(2) 1 d D U P D 2
H75D H 0.336736 0.451262 0.226143 0.097 Uiso 0.36(2) 1 calc R U P D 2
H75E H 0.269824 0.408112 0.212494 0.097 Uiso 0.36(2) 1 calc R U P D 2
H75F H 0.269361 0.490834 0.225523 0.097 Uiso 0.36(2) 1 calc R U P D 2
C76X C 0.3312(10) 0.4993(8) 0.3268(10) 0.082(6) Uani 0.36(2) 1 d D U P D 2
H76D H 0.374907 0.506460 0.319774 0.123 Uiso 0.36(2) 1 calc R U P D 2
H76E H 0.303878 0.540142 0.313048 0.123 Uiso 0.36(2) 1 calc R U P D 2
H76F H 0.334011 0.494171 0.366569 0.123 Uiso 0.36(2) 1 calc R U P D 2
C77 C 0.50654(13) 0.31966(16) 0.40465(12) 0.0370(6) Uani 1 1 d . . . . .
H77A H 0.498938 0.298918 0.439416 0.044 Uiso 1 1 calc R U . . .
H77B H 0.513435 0.370916 0.411219 0.044 Uiso 1 1 calc R U . . .
C78 C 0.59119(13) 0.22271(15) 0.41494(11) 0.0326(6) Uani 1 1 d . . . . .
C79 C 0.56989(13) 0.28894(15) 0.39460(11) 0.0347(6) Uani 1 1 d . . . . .
C80 C 0.61019(14) 0.32847(16) 0.36864(12) 0.0381(6) Uani 1 1 d . . . . .
H80 H 0.595799 0.373533 0.354169 0.046 Uiso 1 1 calc R U . . .
C81 C 0.67137(14) 0.30422(17) 0.36302(12) 0.0399(7) Uani 1 1 d . . . . .
C82 C 0.69161(14) 0.23864(16) 0.38550(12) 0.0384(6) Uani 1 1 d . . . . .
H82 H 0.733512 0.221932 0.383100 0.046 Uiso 1 1 calc R U . . .
C83 C 0.65269(13) 0.19654(15) 0.41139(12) 0.0344(6) Uani 1 1 d . . . . .
C84 C 0.71454(16) 0.3517(2) 0.33514(15) 0.0522(8) Uani 1 1 d . . . . .
C85 C 0.6769(2) 0.3753(3) 0.2789(2) 0.0987(19) Uani 1 1 d . . . . .
H85A H 0.662327 0.333802 0.255959 0.148 Uiso 1 1 calc R U . . .
H85B H 0.704957 0.404412 0.261008 0.148 Uiso 1 1 calc R U . . .
H85C H 0.638934 0.402982 0.283336 0.148 Uiso 1 1 calc R U . . .
C86 C 0.7364(2) 0.4159(2) 0.3726(2) 0.0857(15) Uani 1 1 d . . . . .
H86A H 0.698047 0.442709 0.377232 0.128 Uiso 1 1 calc R U . . .
H86B H 0.764509 0.446091 0.355654 0.128 Uiso 1 1 calc R U . . .
H86C H 0.760400 0.399629 0.408761 0.128 Uiso 1 1 calc R U . . .
C87 C 0.77561(18) 0.3124(2) 0.32677(18) 0.0652(11) Uani 1 1 d . . . . .
H87A H 0.802048 0.298802 0.362786 0.098 Uiso 1 1 calc R U . . .
H87B H 0.801060 0.343272 0.307686 0.098 Uiso 1 1 calc R U . . .
H87C H 0.762677 0.269932 0.304514 0.098 Uiso 1 1 calc R U . . .
C88 C 0.67211(13) 0.12335(15) 0.43402(12) 0.0362(6) Uani 1 1 d . . . . .
H88A H 0.654712 0.116661 0.467798 0.043 Uiso 1 1 calc R U . . .
H88B H 0.650464 0.088302 0.406532 0.043 Uiso 1 1 calc R U . . .
N1 N 0.78684(11) 0.25028(13) 0.52253(10) 0.0383(5) Uani 1 1 d . . . . .
C89 C 0.82675(16) 0.2741(2) 0.50394(14) 0.0503(8) Uani 1 1 d . . . . .
C90 C 0.8795(2) 0.3060(3) 0.4828(2) 0.0986(19) Uani 1 1 d . . . . .
H90A H 0.864165 0.349678 0.463097 0.118 Uiso 1 1 calc R U . . .
H90B H 0.894121 0.273066 0.457381 0.118 Uiso 1 1 calc R U . . .
H90C H 0.915871 0.316682 0.513603 0.118 Uiso 1 1 calc R U . . .
N2 N 0.41416(12) 0.19908(13) 0.44654(10) 0.0377(5) Uani 1 1 d . . . . .
C91 C 0.36908(15) 0.21963(17) 0.45838(14) 0.0441(7) Uani 1 1 d . . . . .
C92 C 0.31000(19) 0.2438(3) 0.4749(3) 0.0974(19) Uani 1 1 d . . . . .
H92A H 0.279308 0.204431 0.472536 0.117 Uiso 1 1 calc R U . . .
H92B H 0.290043 0.281872 0.450238 0.117 Uiso 1 1 calc R U . . .
H92C H 0.321043 0.261308 0.512962 0.117 Uiso 1 1 calc R U . . .
N3 N 0.5155(3) 0.4895(3) 0.26332(19) 0.1051(15) Uani 1 1 d D . . . .
C93 C 0.5011(2) 0.4324(3) 0.25079(16) 0.0689(11) Uani 1 1 d D . . . .
C94 C 0.4840(2) 0.3608(2) 0.23613(16) 0.0712(12) Uani 1 1 d D . . . .
H94A H 0.436649 0.355444 0.229534 0.107 Uiso 1 1 calc R U . . .
H94B H 0.504607 0.329540 0.266313 0.107 Uiso 1 1 calc R U . . .
H94C H 0.499052 0.348446 0.202517 0.107 Uiso 1 1 calc R U . . .
N4 N 0.4222(4) 0.7783(3) 0.2730(2) 0.149(3) Uani 1 1 d D . . . .
C95 C 0.3987(3) 0.7303(3) 0.2894(2) 0.0951(18) Uani 1 1 d D . . . .
C96 C 0.3705(2) 0.6706(3) 0.30963(18) 0.0885(16) Uani 1 1 d D . . . .
H96A H 0.400018 0.652914 0.342944 0.133 Uiso 1 1 calc R U . . .
H96B H 0.363136 0.633534 0.281366 0.133 Uiso 1 1 calc R U . . .
H96C H 0.328953 0.683958 0.318591 0.133 Uiso 1 1 calc R U . . .
N5 N 0.6833(2) 0.1230(3) 0.26218(18) 0.1069(16) Uani 1 1 d D . . . .
C97 C 0.6333(2) 0.1423(2) 0.26730(16) 0.0677(11) Uani 1 1 d D . . . .
C98 C 0.57117(18) 0.1669(2) 0.27371(16) 0.0639(10) Uani 1 1 d D . . . .
H98A H 0.576934 0.207442 0.298833 0.096 Uiso 1 1 calc R U . . .
H98B H 0.548653 0.128972 0.289033 0.096 Uiso 1 1 calc R U . . .
H98C H 0.545263 0.181090 0.237656 0.096 Uiso 1 1 calc R U . . .
N6 N 0.0280(2) 0.5294(2) 0.27449(19) 0.1014(15) Uani 1 1 d D . . . .
C99 C 0.0484(2) 0.4967(3) 0.2425(2) 0.0789(14) Uani 1 1 d D . . . .
C100 C 0.0731(2) 0.4555(2) 0.20318(18) 0.0808(13) Uani 1 1 d D . . . .
H10D H 0.042609 0.457682 0.167294 0.121 Uiso 1 1 calc R U . . .
H10E H 0.078092 0.406363 0.215721 0.121 Uiso 1 1 calc R U . . .
H10F H 0.115394 0.474212 0.199560 0.121 Uiso 1 1 calc R U . . .
N7 N 0.2607(4) 0.3266(5) 0.5978(4) 0.100(3) Uani 0.5 1 d D U P . .
C101 C 0.2789(4) 0.3481(6) 0.6414(4) 0.082(3) Uani 0.5 1 d D U P . .
C102 C 0.3048(5) 0.3715(6) 0.6962(4) 0.103(3) Uani 0.5 1 d D U P . .
H10G H 0.339764 0.339616 0.713894 0.155 Uiso 0.5 1 calc R U P . .
H10H H 0.270341 0.371680 0.717335 0.155 Uiso 0.5 1 calc R U P . .
H10I H 0.322220 0.419388 0.695225 0.155 Uiso 0.5 1 calc R U P . .
N8 N 0.0489(5) 0.6514(8) 0.6128(6) 0.176(7) Uani 0.5 1 d D . P . .
C103 C 0.0656(5) 0.5940(9) 0.6297(5) 0.134(7) Uani 0.5 1 d D . P . .
C104 C 0.0848(5) 0.5269(7) 0.6564(5) 0.114(5) Uani 0.5 1 d D . P . .
H10J H 0.121823 0.534033 0.687335 0.172 Uiso 0.5 1 calc R U P . .
H10K H 0.097193 0.494311 0.629668 0.172 Uiso 0.5 1 calc R U P . .
H10L H 0.048207 0.507009 0.670106 0.172 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O9 1.684(2) . ?
Mo1 O1 1.892(2) . ?
Mo1 O3 1.914(2) . ?
Mo1 O4 1.915(2) . ?
Mo1 O2 1.925(2) . ?
Mo1 N1 2.411(2) . ?
Mo2 O10 1.6862(19) . ?
Mo2 O5 1.882(2) . ?
Mo2 O8 1.9178(19) . ?
Mo2 O7 1.918(2) . ?
Mo2 O6 1.919(2) . ?
Mo2 N2 2.439(2) . ?
O1 C1 1.383(3) . ?
O2 C12 1.367(3) . ?
O3 C23 1.371(3) . ?
O4 C34 1.376(3) . ?
O5 C45 1.386(3) . ?
O6 C56 1.366(3) . ?
O7 C67 1.373(3) . ?
O8 C78 1.373(3) . ?
C1 C2 1.391(4) . ?
C1 C6 1.401(4) . ?
C2 C3 1.389(4) . ?
C2 C88 1.518(4) . ?
C3 C4 1.402(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 C7 1.540(4) . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C6 C11 1.513(5) . ?
C7 C9 1.515(6) . ?
C7 C8 1.517(5) . ?
C7 C10 1.535(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.518(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.393(4) . ?
C12 C13 1.394(4) . ?
C13 C14 1.385(4) . ?
C14 C15 1.402(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(4) . ?
C15 C18 1.529(4) . ?
C16 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C17 C22 1.513(4) . ?
C18 C19 1.483(10) . ?
C18 C21X 1.518(10) . ?
C18 C20X 1.519(9) . ?
C18 C21 1.526(10) . ?
C18 C19X 1.595(9) . ?
C18 C20 1.610(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
C21X H21D 0.9800 . ?
C21X H21E 0.9800 . ?
C21X H21F 0.9800 . ?
C22 C24 1.524(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.399(4) . ?
C23 C28 1.409(4) . ?
C24 C25 1.385(4) . ?
C25 C26 1.396(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(4) . ?
C26 C29 1.534(5) . ?
C27 C28 1.383(4) . ?
C27 H27 0.9500 . ?
C28 C33 1.510(4) . ?
C29 C32X 1.481(11) . ?
C29 C30 1.502(8) . ?
C29 C30X 1.518(12) . ?
C29 C31 1.523(7) . ?
C29 C32 1.568(7) . ?
C29 C31X 1.583(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C30X H30D 0.9800 . ?
C30X H30E 0.9800 . ?
C30X H30F 0.9800 . ?
C31X H31D 0.9800 . ?
C31X H31E 0.9800 . ?
C31X H31F 0.9800 . ?
C32X H32D 0.9800 . ?
C32X H32E 0.9800 . ?
C32X H32F 0.9800 . ?
C33 C35 1.512(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.389(4) . ?
C34 C39 1.405(4) . ?
C35 C36 1.392(4) . ?
C36 C37 1.396(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(4) . ?
C37 C40 1.535(4) . ?
C38 C39 1.386(4) . ?
C38 H38 0.9500 . ?
C39 C44 1.519(4) . ?
C40 C43X 1.462(12) . ?
C40 C41 1.514(10) . ?
C40 C42 1.523(8) . ?
C40 C41X 1.534(12) . ?
C40 C43 1.584(8) . ?
C40 C42X 1.600(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C41X H41D 0.9800 . ?
C41X H41E 0.9800 . ?
C41X H41F 0.9800 . ?
C42X H42D 0.9800 . ?
C42X H42E 0.9800 . ?
C42X H42F 0.9800 . ?
C43X H43D 0.9800 . ?
C43X H43E 0.9800 . ?
C43X H43F 0.9800 . ?
C44 C46 1.514(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.384(4) . ?
C45 C50 1.400(4) . ?
C46 C47 1.401(4) . ?
C47 C48 1.390(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(5) . ?
C48 C51 1.538(4) . ?
C49 C50 1.395(4) . ?
C49 H49 0.9500 . ?
C50 C55 1.514(4) . ?
C51 C54 1.504(5) . ?
C51 C53 1.514(5) . ?
C51 C52 1.541(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.520(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.387(4) . ?
C56 C61 1.394(4) . ?
C57 C58 1.398(4) . ?
C58 C59 1.390(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.403(4) . ?
C59 C62 1.539(4) . ?
C60 C61 1.397(4) . ?
C60 H60 0.9500 . ?
C61 C66 1.519(4) . ?
C62 C63 1.527(4) . ?
C62 C64 1.533(5) . ?
C62 C65 1.538(5) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.519(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.397(4) . ?
C67 C68 1.402(4) . ?
C68 C69 1.388(4) . ?
C69 C70 1.397(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.390(4) . ?
C70 C73 1.538(4) . ?
C71 C72 1.396(4) . ?
C71 H71 0.9500 . ?
C72 C77 1.510(4) . ?
C73 C76 1.507(7) . ?
C73 C75 1.510(8) . ?
C73 C74X 1.520(10) . ?
C73 C75X 1.530(12) . ?
C73 C74 1.551(6) . ?
C73 C76X 1.583(11) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C74X H74D 0.9800 . ?
C74X H74E 0.9800 . ?
C74X H74F 0.9800 . ?
C75X H75D 0.9800 . ?
C75X H75E 0.9800 . ?
C75X H75F 0.9800 . ?
C76X H76D 0.9800 . ?
C76X H76E 0.9800 . ?
C76X H76F 0.9800 . ?
C77 C79 1.522(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.390(4) . ?
C78 C83 1.405(4) . ?
C79 C80 1.387(4) . ?
C80 C81 1.401(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.391(4) . ?
C81 C84 1.541(4) . ?
C82 C83 1.393(4) . ?
C82 H82 0.9500 . ?
C83 C88 1.519(4) . ?
C84 C85 1.517(5) . ?
C84 C87 1.536(5) . ?
C84 C86 1.539(6) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
N1 C89 1.133(4) . ?
C89 C90 1.456(5) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
N2 C91 1.120(4) . ?
C91 C92 1.462(5) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
N3 C93 1.147(6) . ?
C93 C94 1.431(6) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
N4 C95 1.149(7) . ?
C95 C96 1.418(7) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N5 C97 1.145(5) . ?
C97 C98 1.428(5) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N6 C99 1.159(6) . ?
C99 C100 1.427(7) . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
N7 C101 1.139(10) . ?
C101 C102 1.424(11) . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
N8 C103 1.190(13) . ?
C103 C104 1.450(12) . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Mo1 O1 103.59(10) . . ?
O9 Mo1 O3 99.54(10) . . ?
O1 Mo1 O3 156.87(8) . . ?
O9 Mo1 O4 99.09(9) . . ?
O1 Mo1 O4 90.18(8) . . ?
O3 Mo1 O4 85.89(8) . . ?
O9 Mo1 O2 95.61(9) . . ?
O1 Mo1 O2 90.11(9) . . ?
O3 Mo1 O2 87.89(9) . . ?
O4 Mo1 O2 164.80(8) . . ?
O9 Mo1 N1 177.07(9) . . ?
O1 Mo1 N1 77.50(8) . . ?
O3 Mo1 N1 79.42(8) . . ?
O4 Mo1 N1 83.59(8) . . ?
O2 Mo1 N1 81.64(8) . . ?
O10 Mo2 O5 103.37(9) . . ?
O10 Mo2 O8 98.86(9) . . ?
O5 Mo2 O8 90.40(8) . . ?
O10 Mo2 O7 99.44(9) . . ?
O5 Mo2 O7 157.19(8) . . ?
O8 Mo2 O7 85.98(8) . . ?
O10 Mo2 O6 95.54(9) . . ?
O5 Mo2 O6 90.86(8) . . ?
O8 Mo2 O6 164.84(8) . . ?
O7 Mo2 O6 87.02(8) . . ?
O10 Mo2 N2 176.22(9) . . ?
O5 Mo2 N2 78.10(8) . . ?
O8 Mo2 N2 84.56(8) . . ?
O7 Mo2 N2 79.13(8) . . ?
O6 Mo2 N2 80.93(8) . . ?
C1 O1 Mo1 137.69(18) . . ?
C12 O2 Mo1 135.23(19) . . ?
C23 O3 Mo1 134.08(17) . . ?
C34 O4 Mo1 127.64(17) . . ?
C45 O5 Mo2 137.38(17) . . ?
C56 O6 Mo2 136.38(19) . . ?
C67 O7 Mo2 135.12(16) . . ?
C78 O8 Mo2 128.24(17) . . ?
O1 C1 C2 119.1(2) . . ?
O1 C1 C6 118.9(3) . . ?
C2 C1 C6 122.1(3) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 C88 120.5(3) . . ?
C1 C2 C88 121.3(3) . . ?
C2 C3 C4 122.1(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 117.3(3) . . ?
C5 C4 C7 122.0(3) . . ?
C3 C4 C7 120.7(3) . . ?
C4 C5 C6 123.3(3) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 117.1(3) . . ?
C5 C6 C11 119.4(3) . . ?
C1 C6 C11 123.5(3) . . ?
C9 C7 C8 112.5(4) . . ?
C9 C7 C10 108.3(3) . . ?
C8 C7 C10 106.4(4) . . ?
C9 C7 C4 107.7(3) . . ?
C8 C7 C4 110.5(3) . . ?
C10 C7 C4 111.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C13 113.6(3) . . ?
C6 C11 H11A 108.8 . . ?
C13 C11 H11A 108.8 . . ?
C6 C11 H11B 108.8 . . ?
C13 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
O2 C12 C17 119.4(3) . . ?
O2 C12 C13 118.4(3) . . ?
C17 C12 C13 122.2(3) . . ?
C14 C13 C12 117.9(3) . . ?
C14 C13 C11 122.3(3) . . ?
C12 C13 C11 119.8(3) . . ?
C13 C14 C15 122.5(3) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C16 C15 C14 117.2(3) . . ?
C16 C15 C18 122.6(3) . . ?
C14 C15 C18 120.2(3) . . ?
C17 C16 C15 122.6(3) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C16 C17 C12 117.7(3) . . ?
C16 C17 C22 122.1(3) . . ?
C12 C17 C22 120.1(3) . . ?
C21X C18 C20X 112.0(9) . . ?
C19 C18 C21 113.3(10) . . ?
C19 C18 C15 116.0(8) . . ?
C21X C18 C15 113.9(8) . . ?
C20X C18 C15 113.6(6) . . ?
C21 C18 C15 111.0(6) . . ?
C21X C18 C19X 105.3(8) . . ?
C20X C18 C19X 105.7(7) . . ?
C15 C18 C19X 105.3(5) . . ?
C19 C18 C20 110.0(8) . . ?
C21 C18 C20 102.2(8) . . ?
C15 C18 C20 102.9(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19X H19D 109.5 . . ?
C18 C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C18 C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C18 C20X H20D 109.5 . . ?
C18 C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C18 C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
C18 C21X H21D 109.5 . . ?
C18 C21X H21E 109.5 . . ?
H21D C21X H21E 109.5 . . ?
C18 C21X H21F 109.5 . . ?
H21D C21X H21F 109.5 . . ?
H21E C21X H21F 109.5 . . ?
C17 C22 C24 110.9(2) . . ?
C17 C22 H22A 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C24 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
O3 C23 C24 119.2(3) . . ?
O3 C23 C28 119.9(3) . . ?
C24 C23 C28 120.8(3) . . ?
C25 C24 C23 118.7(3) . . ?
C25 C24 C22 119.4(3) . . ?
C23 C24 C22 121.7(3) . . ?
C24 C25 C26 122.4(3) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C27 C26 C25 116.9(3) . . ?
C27 C26 C29 122.3(3) . . ?
C25 C26 C29 120.8(3) . . ?
C28 C27 C26 123.4(3) . . ?
C28 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
C27 C28 C23 117.6(3) . . ?
C27 C28 C33 118.6(3) . . ?
C23 C28 C33 123.2(3) . . ?
C32X C29 C30X 112.8(11) . . ?
C30 C29 C31 112.0(6) . . ?
C32X C29 C26 108.8(7) . . ?
C30 C29 C26 110.9(6) . . ?
C30X C29 C26 112.6(12) . . ?
C31 C29 C26 113.5(4) . . ?
C30 C29 C32 105.8(6) . . ?
C31 C29 C32 106.7(5) . . ?
C26 C29 C32 107.5(4) . . ?
C32X C29 C31X 110.0(8) . . ?
C30X C29 C31X 104.4(9) . . ?
C26 C29 C31X 107.9(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30X H30D 109.5 . . ?
C29 C30X H30E 109.5 . . ?
H30D C30X H30E 109.5 . . ?
C29 C30X H30F 109.5 . . ?
H30D C30X H30F 109.5 . . ?
H30E C30X H30F 109.5 . . ?
C29 C31X H31D 109.5 . . ?
C29 C31X H31E 109.5 . . ?
H31D C31X H31E 109.5 . . ?
C29 C31X H31F 109.5 . . ?
H31D C31X H31F 109.5 . . ?
H31E C31X H31F 109.5 . . ?
C29 C32X H32D 109.5 . . ?
C29 C32X H32E 109.5 . . ?
H32D C32X H32E 109.5 . . ?
C29 C32X H32F 109.5 . . ?
H32D C32X H32F 109.5 . . ?
H32E C32X H32F 109.5 . . ?
C28 C33 C35 120.0(3) . . ?
C28 C33 H33A 107.3 . . ?
C35 C33 H33A 107.3 . . ?
C28 C33 H33B 107.3 . . ?
C35 C33 H33B 107.3 . . ?
H33A C33 H33B 106.9 . . ?
O4 C34 C35 119.1(2) . . ?
O4 C34 C39 118.9(3) . . ?
C35 C34 C39 122.0(3) . . ?
C34 C35 C36 118.1(3) . . ?
C34 C35 C33 121.5(3) . . ?
C36 C35 C33 120.2(3) . . ?
C35 C36 C37 122.2(3) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C36 C37 C38 117.4(3) . . ?
C36 C37 C40 121.1(3) . . ?
C38 C37 C40 121.3(3) . . ?
C39 C38 C37 122.8(3) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C38 C39 C34 117.5(3) . . ?
C38 C39 C44 123.9(3) . . ?
C34 C39 C44 118.6(2) . . ?
C41 C40 C42 111.2(10) . . ?
C43X C40 C41X 111.4(12) . . ?
C43X C40 C37 113.1(9) . . ?
C41 C40 C37 112.3(11) . . ?
C42 C40 C37 114.5(5) . . ?
C41X C40 C37 111.7(14) . . ?
C41 C40 C43 108.1(8) . . ?
C42 C40 C43 105.2(5) . . ?
C37 C40 C43 104.9(5) . . ?
C43X C40 C42X 114.0(9) . . ?
C41X C40 C42X 102.1(11) . . ?
C37 C40 C42X 103.8(7) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C41X H41D 109.5 . . ?
C40 C41X H41E 109.5 . . ?
H41D C41X H41E 109.5 . . ?
C40 C41X H41F 109.5 . . ?
H41D C41X H41F 109.5 . . ?
H41E C41X H41F 109.5 . . ?
C40 C42X H42D 109.5 . . ?
C40 C42X H42E 109.5 . . ?
H42D C42X H42E 109.5 . . ?
C40 C42X H42F 109.5 . . ?
H42D C42X H42F 109.5 . . ?
H42E C42X H42F 109.5 . . ?
C40 C43X H43D 109.5 . . ?
C40 C43X H43E 109.5 . . ?
H43D C43X H43E 109.5 . . ?
C40 C43X H43F 109.5 . . ?
H43D C43X H43F 109.5 . . ?
H43E C43X H43F 109.5 . . ?
C46 C44 C39 116.1(2) . . ?
C46 C44 H44A 108.3 . . ?
C39 C44 H44A 108.3 . . ?
C46 C44 H44B 108.3 . . ?
C39 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
C46 C45 O5 118.8(2) . . ?
C46 C45 C50 121.9(3) . . ?
O5 C45 C50 119.3(3) . . ?
C45 C46 C47 118.4(3) . . ?
C45 C46 C44 121.6(3) . . ?
C47 C46 C44 120.0(3) . . ?
C48 C47 C46 122.2(3) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C47 C48 C49 117.2(3) . . ?
C47 C48 C51 122.1(3) . . ?
C49 C48 C51 120.7(3) . . ?
C48 C49 C50 123.1(3) . . ?
C48 C49 H49 118.4 . . ?
C50 C49 H49 118.4 . . ?
C49 C50 C45 117.3(3) . . ?
C49 C50 C55 119.6(3) . . ?
C45 C50 C55 123.1(3) . . ?
C54 C51 C53 109.4(4) . . ?
C54 C51 C48 110.4(3) . . ?
C53 C51 C48 108.4(3) . . ?
C54 C51 C52 109.8(4) . . ?
C53 C51 C52 107.0(4) . . ?
C48 C51 C52 111.7(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 C57 114.0(3) . . ?
C50 C55 H55A 108.7 . . ?
C57 C55 H55A 108.7 . . ?
C50 C55 H55B 108.7 . . ?
C57 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
O6 C56 C57 118.2(3) . . ?
O6 C56 C61 119.0(2) . . ?
C57 C56 C61 122.7(3) . . ?
C56 C57 C58 117.9(3) . . ?
C56 C57 C55 120.2(3) . . ?
C58 C57 C55 121.9(3) . . ?
C59 C58 C57 122.1(3) . . ?
C59 C58 H58 118.9 . . ?
C57 C58 H58 118.9 . . ?
C58 C59 C60 117.6(3) . . ?
C58 C59 C62 122.7(3) . . ?
C60 C59 C62 119.7(3) . . ?
C61 C60 C59 122.4(3) . . ?
C61 C60 H60 118.8 . . ?
C59 C60 H60 118.8 . . ?
C56 C61 C60 117.2(3) . . ?
C56 C61 C66 121.0(3) . . ?
C60 C61 C66 121.8(3) . . ?
C63 C62 C64 109.1(3) . . ?
C63 C62 C65 107.2(3) . . ?
C64 C62 C65 109.7(3) . . ?
C63 C62 C59 111.6(3) . . ?
C64 C62 C59 108.7(3) . . ?
C65 C62 C59 110.5(3) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C61 C66 C68 112.6(2) . . ?
C61 C66 H66A 109.1 . . ?
C68 C66 H66A 109.1 . . ?
C61 C66 H66B 109.1 . . ?
C68 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
O7 C67 C72 119.3(2) . . ?
O7 C67 C68 119.5(3) . . ?
C72 C67 C68 121.2(3) . . ?
C69 C68 C67 118.2(3) . . ?
C69 C68 C66 119.9(3) . . ?
C67 C68 C66 121.7(3) . . ?
C68 C69 C70 122.7(3) . . ?
C68 C69 H69 118.6 . . ?
C70 C69 H69 118.7 . . ?
C71 C70 C69 116.8(3) . . ?
C71 C70 C73 121.4(3) . . ?
C69 C70 C73 121.8(3) . . ?
C70 C71 C72 123.1(3) . . ?
C70 C71 H71 118.5 . . ?
C72 C71 H71 118.5 . . ?
C71 C72 C67 117.7(3) . . ?
C71 C72 C77 119.0(3) . . ?
C67 C72 C77 122.8(3) . . ?
C76 C73 C75 113.3(5) . . ?
C74X C73 C75X 109.4(8) . . ?
C76 C73 C70 109.7(4) . . ?
C75 C73 C70 107.7(5) . . ?
C74X C73 C70 111.9(7) . . ?
C75X C73 C70 111.6(9) . . ?
C76 C73 C74 108.7(4) . . ?
C75 C73 C74 107.6(5) . . ?
C70 C73 C74 109.7(4) . . ?
C74X C73 C76X 106.2(9) . . ?
C75X C73 C76X 104.8(10) . . ?
C70 C73 C76X 112.7(6) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C74X H74D 109.5 . . ?
C73 C74X H74E 109.5 . . ?
H74D C74X H74E 109.5 . . ?
C73 C74X H74F 109.5 . . ?
H74D C74X H74F 109.5 . . ?
H74E C74X H74F 109.5 . . ?
C73 C75X H75D 109.5 . . ?
C73 C75X H75E 109.5 . . ?
H75D C75X H75E 109.5 . . ?
C73 C75X H75F 109.5 . . ?
H75D C75X H75F 109.5 . . ?
H75E C75X H75F 109.5 . . ?
C73 C76X H76D 109.5 . . ?
C73 C76X H76E 109.5 . . ?
H76D C76X H76E 109.5 . . ?
C73 C76X H76F 109.5 . . ?
H76D C76X H76F 109.5 . . ?
H76E C76X H76F 109.5 . . ?
C72 C77 C79 119.7(2) . . ?
C72 C77 H77A 107.4 . . ?
C79 C77 H77A 107.4 . . ?
C72 C77 H77B 107.4 . . ?
C79 C77 H77B 107.4 . . ?
H77A C77 H77B 106.9 . . ?
O8 C78 C79 119.6(2) . . ?
O8 C78 C83 118.7(2) . . ?
C79 C78 C83 121.7(2) . . ?
C80 C79 C78 118.3(3) . . ?
C80 C79 C77 120.8(3) . . ?
C78 C79 C77 120.8(2) . . ?
C79 C80 C81 122.2(3) . . ?
C79 C80 H80 118.9 . . ?
C81 C80 H80 118.9 . . ?
C82 C81 C80 117.6(3) . . ?
C82 C81 C84 122.7(3) . . ?
C80 C81 C84 119.6(3) . . ?
C81 C82 C83 122.4(3) . . ?
C81 C82 H82 118.8 . . ?
C83 C82 H82 118.8 . . ?
C82 C83 C78 117.7(3) . . ?
C82 C83 C88 123.7(2) . . ?
C78 C83 C88 118.6(2) . . ?
C85 C84 C87 107.9(3) . . ?
C85 C84 C86 110.6(4) . . ?
C87 C84 C86 108.3(3) . . ?
C85 C84 C81 109.9(3) . . ?
C87 C84 C81 111.5(3) . . ?
C86 C84 C81 108.6(3) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C2 C88 C83 117.0(2) . . ?
C2 C88 H88A 108.1 . . ?
C83 C88 H88A 108.1 . . ?
C2 C88 H88B 108.1 . . ?
C83 C88 H88B 108.1 . . ?
H88A C88 H88B 107.3 . . ?
C89 N1 Mo1 159.7(3) . . ?
N1 C89 C90 177.1(4) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 N2 Mo2 158.5(2) . . ?
N2 C91 C92 177.8(4) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N3 C93 C94 178.9(5) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N4 C95 C96 179.1(7) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N5 C97 C98 179.6(6) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N6 C99 C100 179.2(6) . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
N7 C101 C102 176.3(12) . . ?
C101 C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
N8 C103 C104 173.5(15) . . ?
C103 C104 H10J 109.5 . . ?
C103 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C103 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?

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
O9 Mo1 O1 C1 -168.4(3) . . . . ?
O3 Mo1 O1 C1 12.3(4) . . . . ?
O4 Mo1 O1 C1 92.2(3) . . . . ?
O2 Mo1 O1 C1 -72.6(3) . . . . ?
N1 Mo1 O1 C1 8.8(3) . . . . ?
O10 Mo2 O5 C45 -167.8(3) . . . . ?
O8 Mo2 O5 C45 93.0(3) . . . . ?
O7 Mo2 O5 C45 12.4(4) . . . . ?
O6 Mo2 O5 C45 -71.9(3) . . . . ?
N2 Mo2 O5 C45 8.6(3) . . . . ?
Mo1 O1 C1 C2 -98.2(3) . . . . ?
Mo1 O1 C1 C6 82.4(4) . . . . ?
O1 C1 C2 C3 -178.1(3) . . . . ?
C6 C1 C2 C3 1.3(5) . . . . ?
O1 C1 C2 C88 0.3(4) . . . . ?
C6 C1 C2 C88 179.6(3) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C88 C2 C3 C4 -179.4(3) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C2 C3 C4 C7 -177.7(3) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C7 C4 C5 C6 178.1(3) . . . . ?
C4 C5 C6 C1 0.2(5) . . . . ?
C4 C5 C6 C11 -178.8(3) . . . . ?
O1 C1 C6 C5 178.5(3) . . . . ?
C2 C1 C6 C5 -0.9(5) . . . . ?
O1 C1 C6 C11 -2.6(5) . . . . ?
C2 C1 C6 C11 178.1(3) . . . . ?
C5 C4 C7 C9 -95.0(4) . . . . ?
C3 C4 C7 C9 82.9(4) . . . . ?
C5 C4 C7 C8 141.7(4) . . . . ?
C3 C4 C7 C8 -40.4(5) . . . . ?
C5 C4 C7 C10 23.7(5) . . . . ?
C3 C4 C7 C10 -158.4(3) . . . . ?
C5 C6 C11 C13 89.4(4) . . . . ?
C1 C6 C11 C13 -89.5(4) . . . . ?
Mo1 O2 C12 C17 90.3(3) . . . . ?
Mo1 O2 C12 C13 -89.4(3) . . . . ?
O2 C12 C13 C14 -179.3(3) . . . . ?
C17 C12 C13 C14 1.1(5) . . . . ?
O2 C12 C13 C11 0.0(4) . . . . ?
C17 C12 C13 C11 -179.6(3) . . . . ?
C6 C11 C13 C14 -88.4(4) . . . . ?
C6 C11 C13 C12 92.3(4) . . . . ?
C12 C13 C14 C15 -1.4(5) . . . . ?
C11 C13 C14 C15 179.3(3) . . . . ?
C13 C14 C15 C16 1.3(5) . . . . ?
C13 C14 C15 C18 179.5(3) . . . . ?
C14 C15 C16 C17 -0.9(5) . . . . ?
C18 C15 C16 C17 -179.1(3) . . . . ?
C15 C16 C17 C12 0.6(5) . . . . ?
C15 C16 C17 C22 -178.4(3) . . . . ?
O2 C12 C17 C16 179.7(3) . . . . ?
C13 C12 C17 C16 -0.7(4) . . . . ?
O2 C12 C17 C22 -1.3(4) . . . . ?
C13 C12 C17 C22 178.3(3) . . . . ?
C16 C15 C18 C19 -141.5(13) . . . . ?
C14 C15 C18 C19 40.3(13) . . . . ?
C16 C15 C18 C21X -4.7(10) . . . . ?
C14 C15 C18 C21X 177.2(9) . . . . ?
C16 C15 C18 C20X 125.2(11) . . . . ?
C14 C15 C18 C20X -53.0(12) . . . . ?
C16 C15 C18 C21 -10.4(8) . . . . ?
C14 C15 C18 C21 171.5(8) . . . . ?
C16 C15 C18 C19X -119.5(6) . . . . ?
C14 C15 C18 C19X 62.3(6) . . . . ?
C16 C15 C18 C20 98.3(7) . . . . ?
C14 C15 C18 C20 -79.9(7) . . . . ?
C16 C17 C22 C24 87.5(3) . . . . ?
C12 C17 C22 C24 -91.5(3) . . . . ?
Mo1 O3 C23 C24 -91.2(3) . . . . ?
Mo1 O3 C23 C28 85.5(3) . . . . ?
O3 C23 C24 C25 -178.6(3) . . . . ?
C28 C23 C24 C25 4.7(4) . . . . ?
O3 C23 C24 C22 7.2(4) . . . . ?
C28 C23 C24 C22 -169.5(3) . . . . ?
C17 C22 C24 C25 -86.0(3) . . . . ?
C17 C22 C24 C23 88.2(3) . . . . ?
C23 C24 C25 C26 -1.9(5) . . . . ?
C22 C24 C25 C26 172.4(3) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C24 C25 C26 C29 -177.9(3) . . . . ?
C25 C26 C27 C28 1.2(5) . . . . ?
C29 C26 C27 C28 178.0(3) . . . . ?
C26 C27 C28 C23 1.5(4) . . . . ?
C26 C27 C28 C33 -170.3(3) . . . . ?
O3 C23 C28 C27 178.8(3) . . . . ?
C24 C23 C28 C27 -4.5(4) . . . . ?
O3 C23 C28 C33 -9.8(4) . . . . ?
C24 C23 C28 C33 166.9(3) . . . . ?
C27 C26 C29 C32X -73.4(11) . . . . ?
C25 C26 C29 C32X 103.3(11) . . . . ?
C27 C26 C29 C30 134.9(6) . . . . ?
C25 C26 C29 C30 -48.3(7) . . . . ?
C27 C26 C29 C30X 160.7(10) . . . . ?
C25 C26 C29 C30X -22.6(11) . . . . ?
C27 C26 C29 C31 7.8(7) . . . . ?
C25 C26 C29 C31 -175.5(6) . . . . ?
C27 C26 C29 C32 -109.9(6) . . . . ?
C25 C26 C29 C32 66.8(6) . . . . ?
C27 C26 C29 C31X 45.9(8) . . . . ?
C25 C26 C29 C31X -137.3(8) . . . . ?
C27 C28 C33 C35 -139.7(3) . . . . ?
C23 C28 C33 C35 49.0(4) . . . . ?
Mo1 O4 C34 C35 86.6(3) . . . . ?
Mo1 O4 C34 C39 -94.5(3) . . . . ?
O4 C34 C35 C36 -179.4(3) . . . . ?
C39 C34 C35 C36 1.9(4) . . . . ?
O4 C34 C35 C33 6.0(4) . . . . ?
C39 C34 C35 C33 -172.8(3) . . . . ?
C28 C33 C35 C34 -93.6(4) . . . . ?
C28 C33 C35 C36 91.8(3) . . . . ?
C34 C35 C36 C37 -1.4(4) . . . . ?
C33 C35 C36 C37 173.3(3) . . . . ?
C35 C36 C37 C38 -0.2(5) . . . . ?
C35 C36 C37 C40 -176.0(3) . . . . ?
C36 C37 C38 C39 1.5(5) . . . . ?
C40 C37 C38 C39 177.3(3) . . . . ?
C37 C38 C39 C34 -1.0(4) . . . . ?
C37 C38 C39 C44 178.1(3) . . . . ?
O4 C34 C39 C38 -179.5(3) . . . . ?
C35 C34 C39 C38 -0.7(4) . . . . ?
O4 C34 C39 C44 1.4(4) . . . . ?
C35 C34 C39 C44 -179.8(3) . . . . ?
C36 C37 C40 C43X 99.0(14) . . . . ?
C38 C37 C40 C43X -76.6(14) . . . . ?
C36 C37 C40 C41 -38.6(10) . . . . ?
C38 C37 C40 C41 145.8(9) . . . . ?
C36 C37 C40 C42 -166.6(7) . . . . ?
C38 C37 C40 C42 17.8(7) . . . . ?
C36 C37 C40 C41X -27.6(10) . . . . ?
C38 C37 C40 C41X 156.8(10) . . . . ?
C36 C37 C40 C43 78.6(5) . . . . ?
C38 C37 C40 C43 -97.1(5) . . . . ?
C36 C37 C40 C42X -136.9(11) . . . . ?
C38 C37 C40 C42X 47.5(11) . . . . ?
C38 C39 C44 C46 23.0(4) . . . . ?
C34 C39 C44 C46 -157.9(3) . . . . ?
Mo2 O5 C45 C46 -98.7(3) . . . . ?
Mo2 O5 C45 C50 80.6(4) . . . . ?
O5 C45 C46 C47 179.5(3) . . . . ?
C50 C45 C46 C47 0.1(4) . . . . ?
O5 C45 C46 C44 -0.4(4) . . . . ?
C50 C45 C46 C44 -179.8(3) . . . . ?
C39 C44 C46 C45 104.7(3) . . . . ?
C39 C44 C46 C47 -75.2(4) . . . . ?
C45 C46 C47 C48 -0.3(4) . . . . ?
C44 C46 C47 C48 179.6(3) . . . . ?
C46 C47 C48 C49 0.3(4) . . . . ?
C46 C47 C48 C51 179.3(3) . . . . ?
C47 C48 C49 C50 -0.1(5) . . . . ?
C51 C48 C49 C50 -179.1(3) . . . . ?
C48 C49 C50 C45 -0.1(4) . . . . ?
C48 C49 C50 C55 -179.2(3) . . . . ?
C46 C45 C50 C49 0.1(4) . . . . ?
O5 C45 C50 C49 -179.3(3) . . . . ?
C46 C45 C50 C55 179.1(3) . . . . ?
O5 C45 C50 C55 -0.2(4) . . . . ?
C47 C48 C51 C54 131.6(4) . . . . ?
C49 C48 C51 C54 -49.4(5) . . . . ?
C47 C48 C51 C53 -108.6(4) . . . . ?
C49 C48 C51 C53 70.4(4) . . . . ?
C47 C48 C51 C52 9.1(5) . . . . ?
C49 C48 C51 C52 -171.9(4) . . . . ?
C49 C50 C55 C57 87.6(3) . . . . ?
C45 C50 C55 C57 -91.5(3) . . . . ?
Mo2 O6 C56 C57 -88.4(3) . . . . ?
Mo2 O6 C56 C61 90.7(3) . . . . ?
O6 C56 C57 C58 179.0(3) . . . . ?
C61 C56 C57 C58 -0.1(5) . . . . ?
O6 C56 C57 C55 0.7(4) . . . . ?
C61 C56 C57 C55 -178.4(3) . . . . ?
C50 C55 C57 C56 91.4(3) . . . . ?
C50 C55 C57 C58 -86.8(3) . . . . ?
C56 C57 C58 C59 -1.0(5) . . . . ?
C55 C57 C58 C59 177.2(3) . . . . ?
C57 C58 C59 C60 1.3(5) . . . . ?
C57 C58 C59 C62 -179.5(3) . . . . ?
C58 C59 C60 C61 -0.6(5) . . . . ?
C62 C59 C60 C61 -179.8(3) . . . . ?
O6 C56 C61 C60 -178.3(3) . . . . ?
C57 C56 C61 C60 0.8(5) . . . . ?
O6 C56 C61 C66 -0.2(4) . . . . ?
C57 C56 C61 C66 178.9(3) . . . . ?
C59 C60 C61 C56 -0.4(5) . . . . ?
C59 C60 C61 C66 -178.5(3) . . . . ?
C58 C59 C62 C63 11.4(4) . . . . ?
C60 C59 C62 C63 -169.5(3) . . . . ?
C58 C59 C62 C64 -109.0(3) . . . . ?
C60 C59 C62 C64 70.1(4) . . . . ?
C58 C59 C62 C65 130.6(3) . . . . ?
C60 C59 C62 C65 -50.3(4) . . . . ?
C56 C61 C66 C68 -91.0(3) . . . . ?
C60 C61 C66 C68 87.0(3) . . . . ?
Mo2 O7 C67 C72 86.5(3) . . . . ?
Mo2 O7 C67 C68 -92.9(3) . . . . ?
O7 C67 C68 C69 -174.6(2) . . . . ?
C72 C67 C68 C69 6.0(4) . . . . ?
O7 C67 C68 C66 10.4(4) . . . . ?
C72 C67 C68 C66 -169.0(2) . . . . ?
C61 C66 C68 C69 -90.8(3) . . . . ?
C61 C66 C68 C67 84.1(3) . . . . ?
C67 C68 C69 C70 -2.4(4) . . . . ?
C66 C68 C69 C70 172.6(3) . . . . ?
C68 C69 C70 C71 -1.7(4) . . . . ?
C68 C69 C70 C73 177.5(3) . . . . ?
C69 C70 C71 C72 2.4(4) . . . . ?
C73 C70 C71 C72 -176.8(3) . . . . ?
C70 C71 C72 C67 1.0(4) . . . . ?
C70 C71 C72 C77 -171.4(3) . . . . ?
O7 C67 C72 C71 175.4(2) . . . . ?
C68 C67 C72 C71 -5.3(4) . . . . ?
O7 C67 C72 C77 -12.6(4) . . . . ?
C68 C67 C72 C77 166.8(3) . . . . ?
C71 C70 C73 C76 -38.5(6) . . . . ?
C69 C70 C73 C76 142.4(5) . . . . ?
C71 C70 C73 C75 85.4(6) . . . . ?
C69 C70 C73 C75 -93.8(6) . . . . ?
C71 C70 C73 C74X -127.0(12) . . . . ?
C69 C70 C73 C74X 53.9(12) . . . . ?
C71 C70 C73 C75X 110.2(9) . . . . ?
C69 C70 C73 C75X -69.0(10) . . . . ?
C71 C70 C73 C74 -157.8(6) . . . . ?
C69 C70 C73 C74 23.0(6) . . . . ?
C71 C70 C73 C76X -7.4(13) . . . . ?
C69 C70 C73 C76X 173.4(13) . . . . ?
C71 C72 C77 C79 -134.4(3) . . . . ?
C67 C72 C77 C79 53.6(4) . . . . ?
Mo2 O8 C78 C79 85.6(3) . . . . ?
Mo2 O8 C78 C83 -96.3(3) . . . . ?
O8 C78 C79 C80 -179.8(3) . . . . ?
C83 C78 C79 C80 2.2(4) . . . . ?
O8 C78 C79 C77 5.0(4) . . . . ?
C83 C78 C79 C77 -173.0(3) . . . . ?
C72 C77 C79 C80 89.8(3) . . . . ?
C72 C77 C79 C78 -95.2(3) . . . . ?
C78 C79 C80 C81 -0.8(4) . . . . ?
C77 C79 C80 C81 174.3(3) . . . . ?
C79 C80 C81 C82 -1.2(4) . . . . ?
C79 C80 C81 C84 -178.3(3) . . . . ?
C80 C81 C82 C83 1.9(5) . . . . ?
C84 C81 C82 C83 179.0(3) . . . . ?
C81 C82 C83 C78 -0.7(4) . . . . ?
C81 C82 C83 C88 177.1(3) . . . . ?
O8 C78 C83 C82 -179.5(2) . . . . ?
C79 C78 C83 C82 -1.4(4) . . . . ?
O8 C78 C83 C88 2.6(4) . . . . ?
C79 C78 C83 C88 -179.3(3) . . . . ?
C82 C81 C84 C85 129.5(4) . . . . ?
C80 C81 C84 C85 -53.5(5) . . . . ?
C82 C81 C84 C87 9.8(5) . . . . ?
C80 C81 C84 C87 -173.2(3) . . . . ?
C82 C81 C84 C86 -109.4(4) . . . . ?
C80 C81 C84 C86 67.6(4) . . . . ?
C3 C2 C88 C83 -77.5(4) . . . . ?
C1 C2 C88 C83 104.1(3) . . . . ?
C82 C83 C88 C2 23.0(4) . . . . ?
C78 C83 C88 C2 -159.2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C96 H96C O3 0.98 2.44 3.323(5) 149.7 3_666 yes
C98 H98B O10 0.98 2.66 3.527(4) 148.1 . yes
C100 H10D O10 0.98 2.58 3.285(5) 129.0 2 yes
C100 H10E N4 0.98 2.44 3.407(7) 167.7 2_545 yes
C102 H10H N5 0.98 2.34 3.314(10) 175.6 4_566 yes
C104 H10L N6 0.98 2.42 3.380(12) 165.7 3_566 yes

_refine_diff_density_max         0.597
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.057



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_3dot7MeCN
_database_code_depnum_ccdc_archive 'CCDC 2156672'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2022-03-06 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT413_3dot7MeCN           
;
PROBLEM: Short Inter XH3 .. XHn     H10P     ..H97A     .       1.12 Ang.  
RESPONSE: ...Consequence of disorder, not genuine.
;
_vrf_PLAT213_3dot7MeCN           
;
PROBLEM: Atom C65             has ADP max/min Ratio .....        4.1 prolat
RESPONSE: ...Part of a tBu group, U value restraints have been applied.
;
_vrf_PLAT220_3dot7MeCN           
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: ...Some disorder in tBu groups gives large variation.
;
_vrf_PLAT430_3dot7MeCN           
;
PROBLEM: Short Inter D...A Contact  O15      ..O15      .       2.74 Ang.  
RESPONSE: ...This is a genuine short contact.
;
# 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         'C101 H129 N2 Nb2 O20 V4, 7(C2 H3 N)'
_chemical_formula_sum            'C115 H152 N9 Nb2 O20 V4'
_chemical_formula_weight         2370.03

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'
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'
Nb Nb -2.0727 0.6215 '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'

_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                   17.0576(5)
_cell_length_b                   17.8520(4)
_cell_length_c                   22.0610(4)
_cell_angle_alpha                86.3411(16)
_cell_angle_beta                 71.046(2)
_cell_angle_gamma                69.098(2)
_cell_volume                     5925.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    37210
_cell_measurement_theta_min      1.93
_cell_measurement_theta_max      30.12

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             2478
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.557
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
; 
Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 
goniometer and HyPix 6000 detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.2
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            142891
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.907
_diffrn_reflns_theta_max         31.793
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             33588
_reflns_number_gt                23771
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+26.4490P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         33588
_refine_ls_number_parameters     1339
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.1744
_refine_ls_wR_factor_gt          0.1565
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.080
_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
Nb1 Nb 0.44648(2) 0.55740(2) 0.80894(2) 0.01721(7) Uani 1 1 d . . . . .
Nb2 Nb 0.54354(2) 0.71730(2) 0.82140(2) 0.01815(8) Uani 1 1 d . . . . .
V1 V 0.41533(5) 0.73419(4) 0.71540(3) 0.02413(15) Uani 1 1 d . . . . .
V2 V 0.57270(4) 0.54839(4) 0.89346(3) 0.02132(14) Uani 1 1 d . . . . .
V3 V 0.59952(5) 0.54631(4) 0.65669(3) 0.02154(14) Uani 1 1 d . . . . .
V4 V 0.39815(4) 0.79731(4) 0.98689(3) 0.02006(13) Uani 1 1 d . . . . .
O1 O 0.34885(17) 0.58479(15) 0.88765(13) 0.0207(5) Uani 1 1 d . . . . .
O2 O 0.40627(18) 0.47956(17) 0.78575(14) 0.0245(6) Uani 1 1 d . . . . .
O3 O 0.56797(19) 0.50045(16) 0.60232(13) 0.0237(6) Uani 1 1 d . . . . .
O4 O 0.71788(18) 0.51770(16) 0.62939(14) 0.0243(6) Uani 1 1 d . . . . .
O5 O 0.65105(18) 0.66703(16) 0.75241(14) 0.0248(6) Uani 1 1 d . . . . .
O6 O 0.57961(18) 0.80630(15) 0.82646(14) 0.0230(6) Uani 1 1 d . . . . .
O7 O 0.41739(18) 0.88346(16) 1.00814(13) 0.0229(6) Uani 1 1 d . . . . .
O8 O 0.28002(18) 0.82301(16) 1.00682(14) 0.0257(6) Uani 1 1 d . . . . .
O9 O 0.51208(17) 0.61681(15) 0.83692(13) 0.0192(5) Uani 1 1 d . . . . .
O10 O 0.40329(18) 0.64017(16) 0.76339(13) 0.0226(6) Uani 1 1 d . . . . .
O11 O 0.47150(18) 0.75363(16) 0.77348(13) 0.0226(6) Uani 1 1 d . . . . .
O12 O 0.56207(18) 0.51285(16) 0.72878(13) 0.0219(5) Uani 1 1 d . . . . .
O13 O 0.45081(17) 0.76635(15) 0.90763(13) 0.0218(5) Uani 1 1 d . . . . .
O14 O 0.3175(2) 0.79835(17) 0.74138(15) 0.0308(7) Uani 1 1 d . . . . .
O15 O 0.5109(2) 0.56400(17) 0.96513(14) 0.0300(6) Uani 1 1 d . . . . .
O16 O 0.4312(2) 0.73010(17) 1.03278(15) 0.0318(7) Uani 1 1 d . . . . .
O17 O 0.55267(19) 0.64379(16) 0.65825(14) 0.0259(6) Uani 1 1 d . . . . .
C1 C 0.2585(2) 0.6108(2) 0.90676(18) 0.0190(7) Uani 1 1 d . . . . .
C2 C 0.2108(3) 0.6940(2) 0.91799(19) 0.0208(7) Uani 1 1 d . . . . .
C3 C 0.1189(3) 0.7203(2) 0.9391(2) 0.0246(8) Uani 1 1 d . . . . .
H3 H 0.085837 0.776252 0.946468 0.030 Uiso 1 1 calc R U . . .
C4 C 0.0731(3) 0.6663(2) 0.9498(2) 0.0260(8) Uani 1 1 d . . . . .
C5 C 0.1227(3) 0.5853(2) 0.9372(2) 0.0266(9) Uani 1 1 d . . . . .
H5 H 0.092745 0.548272 0.943541 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2151(3) 0.5560(2) 0.91564(19) 0.0207(7) Uani 1 1 d . . . . .
C7 C -0.0288(3) 0.6992(3) 0.9747(3) 0.0357(11) Uani 1 1 d . . . . .
C8 C -0.0644(4) 0.7557(4) 0.9270(3) 0.0609(17) Uani 1 1 d . . . . .
H8A H -0.043789 0.801121 0.922507 0.091 Uiso 1 1 calc R U . . .
H8B H -0.129388 0.775686 0.942772 0.091 Uiso 1 1 calc R U . . .
H8C H -0.042817 0.726618 0.885217 0.091 Uiso 1 1 calc R U . . .
C9 C -0.0606(3) 0.7477(4) 1.0385(3) 0.0509(14) Uani 1 1 d . . . . .
H9A H -0.037475 0.713032 1.069726 0.076 Uiso 1 1 calc R U . . .
H9B H -0.125616 0.768466 1.054966 0.076 Uiso 1 1 calc R U . . .
H9C H -0.039153 0.792701 1.031718 0.076 Uiso 1 1 calc R U . . .
C10 C -0.0668(3) 0.6325(3) 0.9864(4) 0.078(3) Uani 1 1 d . . . . .
H10A H -0.050689 0.602954 0.945544 0.117 Uiso 1 1 calc R U . . .
H10B H -0.131541 0.655763 1.004874 0.117 Uiso 1 1 calc R U . . .
H10C H -0.042666 0.595674 1.016140 0.117 Uiso 1 1 calc R U . . .
C11 C 0.2670(3) 0.4667(2) 0.89786(19) 0.0218(8) Uani 1 1 d . . . . .
H11A H 0.326901 0.452561 0.901457 0.026 Uiso 1 1 calc R U . . .
H11B H 0.236306 0.434798 0.928056 0.026 Uiso 1 1 calc R U . . .
C12 C 0.3419(2) 0.4575(2) 0.7767(2) 0.0210(7) Uani 1 1 d . . . . .
C13 C 0.2751(3) 0.4466(2) 0.8299(2) 0.0226(8) Uani 1 1 d . . . . .
C14 C 0.2103(3) 0.4251(2) 0.8179(2) 0.0283(9) Uani 1 1 d . . . . .
H14 H 0.165264 0.416738 0.853421 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2085(3) 0.4153(3) 0.7563(2) 0.0320(10) Uani 1 1 d . . . . .
C16 C 0.2751(3) 0.4281(3) 0.7051(2) 0.0289(9) Uani 1 1 d . . . . .
H16 H 0.275352 0.421714 0.662581 0.035 Uiso 1 1 calc R U . . .
C17 C 0.3417(3) 0.4500(2) 0.7142(2) 0.0242(8) Uani 1 1 d . . . . .
C18 C 0.1336(4) 0.3939(4) 0.7460(3) 0.0525(15) Uani 1 1 d . . . . .
C19 C 0.0445(4) 0.4673(6) 0.7770(5) 0.114(4) Uani 1 1 d . . . . .
H19A H 0.050012 0.516688 0.757196 0.171 Uiso 1 1 calc R U . . .
H19B H 0.033279 0.472840 0.823245 0.171 Uiso 1 1 calc R U . . .
H19C H -0.004969 0.457764 0.769682 0.171 Uiso 1 1 calc R U . . .
C20 C 0.1256(7) 0.3218(6) 0.7801(4) 0.100(3) Uani 1 1 d . . . . .
H20A H 0.076039 0.310444 0.774726 0.150 Uiso 1 1 calc R U . . .
H20B H 0.114862 0.331084 0.825889 0.150 Uiso 1 1 calc R U . . .
H20C H 0.180688 0.275819 0.762382 0.150 Uiso 1 1 calc R U . . .
C21 C 0.1416(5) 0.3888(5) 0.6772(3) 0.073(2) Uani 1 1 d . . . . .
H21A H 0.193777 0.342312 0.655217 0.109 Uiso 1 1 calc R U . . .
H21B H 0.147940 0.437918 0.657273 0.109 Uiso 1 1 calc R U . . .
H21C H 0.088276 0.382881 0.673578 0.109 Uiso 1 1 calc R U . . .
C22 C 0.4089(3) 0.4689(2) 0.6585(2) 0.0253(8) Uani 1 1 d . . . . .
H22A H 0.417109 0.517297 0.670851 0.030 Uiso 1 1 calc R U . . .
H22B H 0.384907 0.482292 0.622334 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5758(3) 0.4206(2) 0.60799(19) 0.0230(8) Uani 1 1 d . . . . .
C24 C 0.4987(3) 0.4023(2) 0.63538(19) 0.0227(8) Uani 1 1 d . . . . .
C25 C 0.5062(3) 0.3224(3) 0.6362(2) 0.0268(8) Uani 1 1 d . . . . .
H25 H 0.454137 0.309565 0.654530 0.032 Uiso 1 1 calc R U . . .
C26 C 0.5875(3) 0.2600(3) 0.6111(2) 0.0287(9) Uani 1 1 d . . . . .
C27 C 0.6630(3) 0.2809(3) 0.5857(2) 0.0272(8) Uani 1 1 d . . . . .
H27 H 0.719198 0.239405 0.569088 0.033 Uiso 1 1 calc R U . . .
C28 C 0.6589(3) 0.3601(2) 0.58386(19) 0.0227(8) Uani 1 1 d . . . . .
C29 C 0.5953(3) 0.1721(3) 0.6084(3) 0.0409(12) Uani 1 1 d . . . . .
C30 C 0.5052(4) 0.1619(3) 0.6375(4) 0.0597(17) Uani 1 1 d . . . . .
H30A H 0.478522 0.183389 0.682210 0.090 Uiso 1 1 calc R U . . .
H30B H 0.513565 0.104790 0.635816 0.090 Uiso 1 1 calc R U . . .
H30C H 0.466072 0.191121 0.612959 0.090 Uiso 1 1 calc R U . . .
C31 C 0.6348(4) 0.1402(4) 0.5373(3) 0.0583(16) Uani 1 1 d . . . . .
H31A H 0.598228 0.174759 0.512865 0.087 Uiso 1 1 calc R U . . .
H31B H 0.635666 0.085270 0.534522 0.087 Uiso 1 1 calc R U . . .
H31C H 0.695366 0.140223 0.519395 0.087 Uiso 1 1 calc R U . . .
C32 C 0.6566(4) 0.1236(3) 0.6458(3) 0.0555(16) Uani 1 1 d . . . . .
H32A H 0.716174 0.125365 0.625056 0.083 Uiso 1 1 calc R U . . .
H32B H 0.659580 0.067777 0.646256 0.083 Uiso 1 1 calc R U . . .
H32C H 0.633371 0.146775 0.689937 0.083 Uiso 1 1 calc R U . . .
C33 C 0.7432(3) 0.3787(2) 0.55413(19) 0.0245(8) Uani 1 1 d . . . . .
H33A H 0.728346 0.432745 0.536932 0.029 Uiso 1 1 calc R U . . .
H33B H 0.783820 0.339205 0.517881 0.029 Uiso 1 1 calc R U . . .
C34 C 0.7742(3) 0.4436(2) 0.63903(19) 0.0231(8) Uani 1 1 d . . . . .
C35 C 0.7900(3) 0.3760(2) 0.6028(2) 0.0242(8) Uani 1 1 d . . . . .
C36 C 0.8481(3) 0.3026(2) 0.6133(2) 0.0263(8) Uani 1 1 d . . . . .
H36 H 0.859260 0.255927 0.588721 0.032 Uiso 1 1 calc R U . . .
C37 C 0.8904(3) 0.2958(2) 0.6590(2) 0.0276(9) Uani 1 1 d . . . . .
C38 C 0.8723(3) 0.3653(2) 0.6945(2) 0.0272(9) Uani 1 1 d . . . . .
H38 H 0.901066 0.361846 0.725465 0.033 Uiso 1 1 calc R U . . .
C39 C 0.8139(3) 0.4391(2) 0.68622(19) 0.0228(8) Uani 1 1 d . . . . .
C40 C 0.9542(3) 0.2152(3) 0.6711(3) 0.0388(11) Uani 1 1 d . . . . .
C41 C 0.9528(4) 0.1452(3) 0.6367(4) 0.0626(19) Uani 1 1 d . . . . .
H41A H 0.892473 0.144216 0.650975 0.094 Uiso 1 1 calc R U . . .
H41B H 0.993182 0.094954 0.646721 0.094 Uiso 1 1 calc R U . . .
H41C H 0.971866 0.151143 0.590319 0.094 Uiso 1 1 calc R U . . .
C42 C 1.0468(4) 0.2171(4) 0.6505(5) 0.078(2) Uani 1 1 d . . . . .
H42A H 1.086640 0.167264 0.661599 0.117 Uiso 1 1 calc R U . . .
H42B H 1.046649 0.263041 0.672635 0.117 Uiso 1 1 calc R U . . .
H42C H 1.067350 0.222042 0.604027 0.117 Uiso 1 1 calc R U . . .
C43 C 0.9259(6) 0.2013(4) 0.7433(4) 0.080(2) Uani 1 1 d . . . . .
H43A H 0.864191 0.203823 0.757966 0.120 Uiso 1 1 calc R U . . .
H43B H 0.931077 0.242875 0.767024 0.120 Uiso 1 1 calc R U . . .
H43C H 0.964322 0.148322 0.750807 0.120 Uiso 1 1 calc R U . . .
C44 C 0.7877(3) 0.5127(2) 0.7295(2) 0.0260(8) Uani 1 1 d . . . . .
H44A H 0.724562 0.526979 0.756037 0.031 Uiso 1 1 calc R U . . .
H44B H 0.823229 0.498679 0.758918 0.031 Uiso 1 1 calc R U . . .
C45 C 0.7308(3) 0.6605(2) 0.70840(19) 0.0220(8) Uani 1 1 d . . . . .
C46 C 0.7997(3) 0.5854(2) 0.6949(2) 0.0238(8) Uani 1 1 d . . . . .
C47 C 0.8805(3) 0.5801(3) 0.6493(2) 0.0293(9) Uani 1 1 d . . . . .
H47 H 0.927682 0.529552 0.640298 0.035 Uiso 1 1 calc R U . . .
C48 C 0.8952(3) 0.6455(3) 0.6163(2) 0.0320(10) Uani 1 1 d . . . . .
C49 C 0.8240(3) 0.7186(3) 0.6310(2) 0.0303(9) Uani 1 1 d . . . . .
H49 H 0.831877 0.764233 0.608931 0.036 Uiso 1 1 calc R U . . .
C50 C 0.7424(3) 0.7275(2) 0.6764(2) 0.0253(8) Uani 1 1 d . . . . .
C51 C 0.9819(3) 0.6395(3) 0.5630(3) 0.0415(12) Uani 1 1 d . . . . .
C52 C 0.9733(4) 0.6249(5) 0.4987(3) 0.069(2) Uani 1 1 d . . . . .
H52A H 0.928181 0.672139 0.489600 0.104 Uiso 1 1 calc R U . . .
H52B H 0.955813 0.577943 0.500247 0.104 Uiso 1 1 calc R U . . .
H52C H 1.030413 0.615123 0.464819 0.104 Uiso 1 1 calc R U . . .
C53 C 1.0600(4) 0.5697(4) 0.5723(4) 0.071(2) Uani 1 1 d . . . . .
H53A H 1.049763 0.519241 0.570881 0.106 Uiso 1 1 calc R U . . .
H53B H 1.065611 0.577611 0.614057 0.106 Uiso 1 1 calc R U . . .
H53C H 1.114610 0.567299 0.538085 0.106 Uiso 1 1 calc R U . . .
C54 C 1.0031(4) 0.7155(4) 0.5624(4) 0.066(2) Uani 1 1 d . . . . .
H54A H 1.061571 0.707551 0.530806 0.098 Uiso 1 1 calc R U . . .
H54B H 1.003345 0.727329 0.605057 0.098 Uiso 1 1 calc R U . . .
H54C H 0.958054 0.760413 0.550835 0.098 Uiso 1 1 calc R U . . .
C55 C 0.6715(3) 0.8104(2) 0.6931(2) 0.0253(8) Uani 1 1 d . . . . .
H55A H 0.676596 0.842198 0.654503 0.030 Uiso 1 1 calc R U . . .
H55B H 0.612187 0.805608 0.707109 0.030 Uiso 1 1 calc R U . . .
C56 C 0.6340(2) 0.8494(2) 0.8097(2) 0.0207(7) Uani 1 1 d . . . . .
C57 C 0.6804(3) 0.8531(2) 0.7458(2) 0.0240(8) Uani 1 1 d . . . . .
C58 C 0.7386(3) 0.8954(3) 0.7310(2) 0.0298(9) Uani 1 1 d . . . . .
H58 H 0.770333 0.898513 0.687256 0.036 Uiso 1 1 calc R U . . .
C59 C 0.7514(3) 0.9330(3) 0.7783(2) 0.0325(10) Uani 1 1 d . . . . .
C60 C 0.7009(3) 0.9309(2) 0.8417(2) 0.0273(9) Uani 1 1 d . . . . .
H60 H 0.707894 0.957325 0.874567 0.033 Uiso 1 1 calc R U . . .
C61 C 0.6405(2) 0.8912(2) 0.8585(2) 0.0214(8) Uani 1 1 d . . . . .
C62 C 0.8173(4) 0.9779(4) 0.7632(3) 0.0608(15) Uani 1 1 d . U . . .
C63 C 0.8677(5) 0.9719(5) 0.6911(3) 0.0682(18) Uani 1 1 d . U . . .
H63A H 0.825752 0.998200 0.667951 0.102 Uiso 1 1 calc R U . . .
H63B H 0.898455 0.915242 0.675969 0.102 Uiso 1 1 calc R U . . .
H63C H 0.911179 0.998424 0.683248 0.102 Uiso 1 1 calc R U . . .
C64 C 0.8840(5) 0.9405(7) 0.7982(4) 0.105(3) Uani 1 1 d . U . . .
H64A H 0.922016 0.972244 0.792862 0.157 Uiso 1 1 calc R U . . .
H64B H 0.920602 0.885478 0.780381 0.157 Uiso 1 1 calc R U . . .
H64C H 0.852483 0.939493 0.843947 0.157 Uiso 1 1 calc R U . . .
C65 C 0.7655(7) 1.0657(5) 0.7874(4) 0.094(2) Uani 1 1 d . U . . .
H65A H 0.724034 1.090700 0.763622 0.141 Uiso 1 1 calc R U . . .
H65B H 0.806843 1.094262 0.780888 0.141 Uiso 1 1 calc R U . . .
H65C H 0.732323 1.068369 0.833249 0.141 Uiso 1 1 calc R U . . .
C66 C 0.5785(2) 0.8977(2) 0.92602(19) 0.0203(7) Uani 1 1 d . . . . .
H66A H 0.604168 0.911201 0.956213 0.024 Uiso 1 1 calc R U . . .
H66B H 0.571679 0.845161 0.936799 0.024 Uiso 1 1 calc R U . . .
C67 C 0.4101(3) 0.9507(2) 0.97339(19) 0.0206(7) Uani 1 1 d . . . . .
C68 C 0.4874(2) 0.9619(2) 0.93400(19) 0.0203(7) Uani 1 1 d . . . . .
C69 C 0.4797(3) 1.0329(2) 0.9028(2) 0.0230(8) Uani 1 1 d . . . . .
H69 H 0.532146 1.040897 0.876252 0.028 Uiso 1 1 calc R U . . .
C70 C 0.3980(3) 1.0928(2) 0.9088(2) 0.0231(8) Uani 1 1 d . . . . .
C71 C 0.3224(3) 1.0783(2) 0.9477(2) 0.0230(8) Uani 1 1 d . . . . .
H71 H 0.266042 1.118459 0.952288 0.028 Uiso 1 1 calc R U . . .
C72 C 0.3255(3) 1.0085(2) 0.9798(2) 0.0217(8) Uani 1 1 d . . . . .
C73 C 0.3899(3) 1.1725(2) 0.8764(2) 0.0299(9) Uani 1 1 d . . . . .
C74 C 0.4801(3) 1.1735(3) 0.8338(3) 0.0580(18) Uani 1 1 d . . . . .
H74A H 0.472194 1.224700 0.813038 0.087 Uiso 1 1 calc R U . . .
H74B H 0.507523 1.129224 0.800831 0.087 Uiso 1 1 calc R U . . .
H74C H 0.518379 1.167346 0.859990 0.087 Uiso 1 1 calc R U . . .
C75 C 0.3489(4) 1.2406(3) 0.9280(3) 0.0523(15) Uani 1 1 d . . . . .
H75A H 0.290374 1.241110 0.955088 0.078 Uiso 1 1 calc R U . . .
H75B H 0.342547 1.291910 0.907596 0.078 Uiso 1 1 calc R U . . .
H75C H 0.387255 1.232729 0.954396 0.078 Uiso 1 1 calc R U . . .
C76 C 0.3302(4) 1.1860(3) 0.8341(3) 0.0424(12) Uani 1 1 d . . . . .
H76A H 0.271811 1.185574 0.860573 0.064 Uiso 1 1 calc R U . . .
H76B H 0.357390 1.143109 0.800069 0.064 Uiso 1 1 calc R U . . .
H76C H 0.323492 1.238024 0.814885 0.064 Uiso 1 1 calc R U . . .
C77 C 0.2407(3) 0.9939(2) 1.0177(2) 0.0241(8) Uani 1 1 d . . . . .
H77A H 0.251130 0.958547 1.052918 0.029 Uiso 1 1 calc R U . . .
H77B H 0.193499 1.045667 1.037167 0.029 Uiso 1 1 calc R U . . .
C78 C 0.2367(2) 0.8715(2) 0.9674(2) 0.0227(8) Uani 1 1 d . . . . .
C79 C 0.2104(2) 0.9552(2) 0.9747(2) 0.0228(8) Uani 1 1 d . . . . .
C80 C 0.1614(3) 1.0021(2) 0.9375(2) 0.0270(9) Uani 1 1 d . . . . .
H80 H 0.140727 1.058950 0.943610 0.032 Uiso 1 1 calc R U . . .
C81 C 0.1413(3) 0.9688(2) 0.8913(2) 0.0289(9) Uani 1 1 d . . . . .
C82 C 0.1731(3) 0.8852(2) 0.8834(2) 0.0287(9) Uani 1 1 d . . . . .
H82 H 0.161766 0.861216 0.851489 0.034 Uiso 1 1 calc R U . . .
C83 C 0.2205(3) 0.8358(2) 0.9201(2) 0.0257(9) Uani 1 1 d . . . . .
C84 C 0.0885(3) 1.0233(3) 0.8507(3) 0.0381(11) Uani 1 1 d . . . . .
C85 C 0.1288(4) 1.0875(3) 0.8222(3) 0.0518(14) Uani 1 1 d . . . . .
H85A H 0.124186 1.121827 0.857096 0.078 Uiso 1 1 calc R U . . .
H85B H 0.096609 1.120297 0.794558 0.078 Uiso 1 1 calc R U . . .
H85C H 0.191400 1.061130 0.796883 0.078 Uiso 1 1 calc R U . . .
C86 C -0.0067(4) 1.0633(4) 0.8921(3) 0.0604(17) Uani 1 1 d . . . . .
H86A H -0.033419 1.022454 0.907317 0.091 Uiso 1 1 calc R U . . .
H86B H -0.039670 1.100888 0.866949 0.091 Uiso 1 1 calc R U . . .
H86C H -0.008813 1.092710 0.929016 0.091 Uiso 1 1 calc R U . . .
C87 C 0.0928(4) 0.9758(3) 0.7934(3) 0.0537(15) Uani 1 1 d . . . . .
H87A H 0.154913 0.945970 0.768907 0.081 Uiso 1 1 calc R U . . .
H87B H 0.064419 1.012942 0.765672 0.081 Uiso 1 1 calc R U . . .
H87C H 0.061764 0.937977 0.809066 0.081 Uiso 1 1 calc R U . . .
C88 C 0.2662(3) 0.7467(2) 0.9040(2) 0.0296(9) Uani 1 1 d . . . . .
H88A H 0.309787 0.726351 0.927297 0.035 Uiso 1 1 calc R U . . .
H88B H 0.300308 0.738840 0.857569 0.035 Uiso 1 1 calc R U . . .
O18 O 0.53178(18) 0.47899(15) 0.85635(13) 0.0222(6) Uani 1 1 d D U . . .
C89 C 0.5427(3) 0.3976(2) 0.8723(2) 0.0386(10) Uani 1 1 d D U . . .
H89A H 0.485302 0.397054 0.902067 0.046 Uiso 0.566(12) 1 calc R U P A 1
H89B H 0.585922 0.380016 0.896040 0.046 Uiso 0.566(12) 1 calc R U P A 1
H89C H 0.490496 0.385873 0.871717 0.046 Uiso 0.434(12) 1 calc R U P A 2
H89D H 0.547009 0.390158 0.916118 0.046 Uiso 0.434(12) 1 calc R U P A 2
C90 C 0.5726(7) 0.3378(5) 0.8190(4) 0.053(2) Uani 0.566(12) 1 d D U P A 1
H90A H 0.535704 0.356416 0.790582 0.064 Uiso 0.566(12) 1 calc R U P A 1
H90B H 0.569056 0.285774 0.835526 0.064 Uiso 0.566(12) 1 calc R U P A 1
C91 C 0.6672(7) 0.3294(8) 0.7834(6) 0.065(3) Uani 0.566(12) 1 d D U P A 1
H91A H 0.691368 0.290000 0.746959 0.097 Uiso 0.566(12) 1 calc R U P A 1
H91B H 0.669363 0.381435 0.767692 0.097 Uiso 0.566(12) 1 calc R U P A 1
H91C H 0.702515 0.311216 0.812366 0.097 Uiso 0.566(12) 1 calc R U P A 1
C90X C 0.6269(8) 0.3396(7) 0.8241(6) 0.059(4) Uani 0.434(12) 1 d D U P A 2
H90C H 0.674860 0.360969 0.818432 0.071 Uiso 0.434(12) 1 calc R U P A 2
H90D H 0.643312 0.287934 0.844678 0.071 Uiso 0.434(12) 1 calc R U P A 2
C91X C 0.6286(13) 0.3208(11) 0.7583(6) 0.077(5) Uani 0.434(12) 1 d D U P A 2
H91D H 0.687379 0.282930 0.734416 0.115 Uiso 0.434(12) 1 calc R U P A 2
H91E H 0.583791 0.296902 0.761996 0.115 Uiso 0.434(12) 1 calc R U P A 2
H91F H 0.615553 0.370433 0.735572 0.115 Uiso 0.434(12) 1 calc R U P A 2
O19 O 0.67171(19) 0.47238(17) 0.89441(15) 0.0280(6) Uani 1 1 d D U . . .
C92 C 0.6974(3) 0.4253(3) 0.9447(3) 0.0452(12) Uani 1 1 d D U . . .
H92A H 0.647493 0.409888 0.972203 0.054 Uiso 1 1 calc R U . . .
H92B H 0.710853 0.458121 0.971746 0.054 Uiso 1 1 calc R U . . .
C93 C 0.7768(4) 0.3514(4) 0.9181(4) 0.083(2) Uani 1 1 d D U . . .
H93A H 0.786307 0.315384 0.953121 0.100 Uiso 1 1 calc R U . . .
H93B H 0.766850 0.322447 0.886199 0.100 Uiso 1 1 calc R U . . .
C94 C 0.8565(5) 0.3730(8) 0.8872(5) 0.144(5) Uani 1 1 d D U . . .
H94A H 0.908197 0.324005 0.869946 0.215 Uiso 1 1 calc R U . . .
H94B H 0.847318 0.408078 0.852206 0.215 Uiso 1 1 calc R U . . .
H94C H 0.866739 0.401027 0.919007 0.215 Uiso 1 1 calc R U . . .
O20 O 0.61518(18) 0.63660(15) 0.88207(14) 0.0235(6) Uani 1 1 d D U . . .
C95 C 0.6498(3) 0.6567(3) 0.9276(3) 0.0424(11) Uani 1 1 d D U . . .
H95A H 0.627911 0.633849 0.969009 0.051 Uiso 1 1 calc R U . . .
H95B H 0.627401 0.715804 0.934894 0.051 Uiso 1 1 calc R U . . .
C96 C 0.7484(4) 0.6258(7) 0.9053(5) 0.126(4) Uani 1 1 d D U . . .
H96A H 0.769823 0.566961 0.896850 0.151 Uiso 1 1 calc R U . . .
H96B H 0.767914 0.635606 0.940791 0.151 Uiso 1 1 calc R U . . .
C97 C 0.7927(11) 0.6611(14) 0.8465(9) 0.299(12) Uani 1 1 d D U . . .
H97A H 0.857254 0.636674 0.836175 0.448 Uiso 1 1 calc R U . . .
H97B H 0.775915 0.650348 0.810399 0.448 Uiso 1 1 calc R U . . .
H97C H 0.774000 0.719208 0.854477 0.448 Uiso 1 1 calc R U . . .
N1 N 0.3961(3) 0.6889(2) 0.63790(19) 0.0339(9) Uani 1 1 d . . . . .
C98 C 0.4085(4) 0.6567(3) 0.5914(2) 0.0389(11) Uani 1 1 d . . . . .
C99 C 0.4260(5) 0.6151(4) 0.5311(3) 0.0560(16) Uani 1 1 d . . . . .
H99A H 0.480943 0.568169 0.522404 0.084 Uiso 1 1 calc R U . . .
H99B H 0.432341 0.651580 0.496150 0.084 Uiso 1 1 calc R U . . .
H99C H 0.376632 0.597685 0.534036 0.084 Uiso 1 1 calc R U . . .
N2 N 0.4674(3) 0.8089(2) 0.64939(18) 0.0346(9) Uani 1 1 d . . . . .
C100 C 0.4891(5) 0.8506(3) 0.6129(3) 0.0539(15) Uani 1 1 d . . . . .
C101 C 0.5193(7) 0.9033(5) 0.5647(4) 0.091(3) Uani 1 1 d . . . . .
H10D H 0.577304 0.901983 0.564508 0.137 Uiso 1 1 calc R U . . .
H10E H 0.476458 0.958384 0.575050 0.137 Uiso 1 1 calc R U . . .
H10F H 0.524336 0.884813 0.522242 0.137 Uiso 1 1 calc R U . . .
N3 N 0.2218(5) 0.6284(5) 0.6332(4) 0.091(2) Uani 1 1 d . . . . .
C102 C 0.2071(5) 0.6388(4) 0.6887(4) 0.070(2) Uani 1 1 d . . . . .
C103 C 0.1909(5) 0.6510(4) 0.7575(4) 0.0650(18) Uani 1 1 d . . . . .
H10G H 0.174022 0.607451 0.780529 0.098 Uiso 1 1 calc R U . . .
H10H H 0.142916 0.702552 0.773916 0.098 Uiso 1 1 calc R U . . .
H10I H 0.245033 0.651181 0.763985 0.098 Uiso 1 1 calc R U . . .
N4 N 0.4452(7) 0.9953(5) 0.7063(4) 0.120(3) Uani 1 1 d . . . . .
C104 C 0.4155(5) 0.9701(4) 0.7529(3) 0.0595(17) Uani 1 1 d . . . . .
C105 C 0.3794(3) 0.9432(3) 0.8141(2) 0.0376(11) Uani 1 1 d . . . . .
H10J H 0.426822 0.916785 0.832626 0.056 Uiso 1 1 calc R U . . .
H10K H 0.352045 0.904974 0.809475 0.056 Uiso 1 1 calc R U . . .
H10L H 0.334455 0.989234 0.842556 0.056 Uiso 1 1 calc R U . . .
N5 N 0.5928(8) 0.6996(9) 0.4865(6) 0.115(5) Uani 0.656(10) 1 d D U P B 1
C106 C 0.6546(8) 0.6811(8) 0.5026(5) 0.069(3) Uani 0.656(10) 1 d D U P B 1
C107 C 0.7318(5) 0.6588(5) 0.5245(4) 0.078(2) Uani 0.656(10) 1 d D U P B 1
H10M H 0.754285 0.703075 0.518738 0.116 Uiso 0.656(10) 1 calc R U P B 1
H10N H 0.778303 0.610748 0.499390 0.116 Uiso 0.656(10) 1 calc R U P B 1
H10O H 0.714640 0.647487 0.570033 0.116 Uiso 0.656(10) 1 calc R U P B 1
N5X N 0.6527(16) 0.5899(16) 0.4730(9) 0.103(6) Uani 0.344(10) 1 d D U P B 2
C10X C 0.6908(18) 0.6179(17) 0.4948(11) 0.082(5) Uani 0.344(10) 1 d D U P B 2
C17X C 0.7318(5) 0.6588(5) 0.5245(4) 0.078(2) Uani 0.344(10) 1 d D U P B 2
H17A H 0.760651 0.689579 0.492513 0.116 Uiso 0.344(10) 1 calc R U P B 2
H17B H 0.776114 0.618648 0.540402 0.116 Uiso 0.344(10) 1 calc R U P B 2
H17C H 0.686018 0.695173 0.560351 0.116 Uiso 0.344(10) 1 calc R U P B 2
N6 N 1.0171(13) 0.7633(14) 0.7207(12) 0.322(11) Uani 1 1 d D U . . .
C108 C 0.9598(11) 0.7378(11) 0.7449(8) 0.168(5) Uani 1 1 d D U . . .
C109 C 0.8821(8) 0.7140(7) 0.7765(6) 0.125(4) Uani 1 1 d D U . . .
H10P H 0.898502 0.668400 0.802844 0.188 Uiso 1 1 calc R U . . .
H10Q H 0.862352 0.698483 0.743807 0.188 Uiso 1 1 calc R U . . .
H10R H 0.833842 0.759295 0.803907 0.188 Uiso 1 1 calc R U . . .


_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
Nb1 O10 1.803(3) . ?
Nb1 O2 1.914(3) . ?
Nb1 O1 1.917(3) . ?
Nb1 O9 2.034(3) . ?
Nb1 O12 2.108(3) . ?
Nb1 O18 2.126(3) . ?
Nb2 O11 1.799(3) . ?
Nb2 O5 1.916(3) . ?
Nb2 O6 1.918(3) . ?
Nb2 O9 2.028(2) . ?
Nb2 O13 2.039(3) . ?
Nb2 O20 2.218(3) . ?
V1 O14 1.588(3) . ?
V1 O11 1.942(3) . ?
V1 O10 1.964(3) . ?
V1 N1 2.101(4) . ?
V1 N2 2.108(4) . ?
V1 O17 2.308(3) . ?
V2 O15 1.566(3) . ?
V2 O19 1.754(3) . ?
V2 O20 1.927(3) . ?
V2 O18 1.952(3) . ?
V2 O9 1.964(3) . ?
V3 O17 1.633(3) . ?
V3 O12 1.669(3) . ?
V3 O4 1.793(3) . ?
V3 O3 1.805(3) . ?
V4 O16 1.586(3) . ?
V4 O13 1.708(3) . ?
V4 O7 1.801(3) . ?
V4 O8 1.804(3) . ?
O1 C1 1.364(4) . ?
O2 C12 1.364(4) . ?
O3 C23 1.385(5) . ?
O4 C34 1.381(5) . ?
O5 C45 1.360(5) . ?
O6 C56 1.357(4) . ?
O7 C67 1.372(5) . ?
O8 C78 1.384(5) . ?
C1 C6 1.394(5) . ?
C1 C2 1.409(5) . ?
C2 C3 1.388(5) . ?
C2 C88 1.509(5) . ?
C3 C4 1.407(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 C7 1.536(6) . ?
C5 C6 1.392(5) . ?
C5 H5 0.9500 . ?
C6 C11 1.525(5) . ?
C7 C10 1.519(7) . ?
C7 C8 1.529(8) . ?
C7 C9 1.533(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.516(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.395(6) . ?
C12 C13 1.405(5) . ?
C13 C14 1.393(6) . ?
C14 C15 1.394(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(6) . ?
C15 C18 1.543(6) . ?
C16 C17 1.401(6) . ?
C16 H16 0.9500 . ?
C17 C22 1.498(6) . ?
C18 C20 1.476(9) . ?
C18 C21 1.486(9) . ?
C18 C19 1.585(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.513(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.396(6) . ?
C23 C24 1.401(6) . ?
C24 C25 1.387(6) . ?
C25 C26 1.397(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.400(6) . ?
C26 C29 1.529(6) . ?
C27 C28 1.388(6) . ?
C27 H27 0.9500 . ?
C28 C33 1.521(5) . ?
C29 C30 1.532(7) . ?
C29 C32 1.533(8) . ?
C29 C31 1.547(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.521(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.385(6) . ?
C34 C39 1.399(6) . ?
C35 C36 1.392(6) . ?
C36 C37 1.395(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(6) . ?
C37 C40 1.531(6) . ?
C38 C39 1.383(6) . ?
C38 H38 0.9500 . ?
C39 C44 1.517(5) . ?
C40 C42 1.508(8) . ?
C40 C41 1.513(7) . ?
C40 C43 1.539(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.508(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C50 1.393(5) . ?
C45 C46 1.402(6) . ?
C46 C47 1.392(6) . ?
C47 C48 1.392(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.396(6) . ?
C48 C51 1.534(6) . ?
C49 C50 1.387(6) . ?
C49 H49 0.9500 . ?
C50 C55 1.514(6) . ?
C51 C52 1.520(9) . ?
C51 C54 1.522(7) . ?
C51 C53 1.526(8) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.505(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.385(6) . ?
C56 C61 1.404(6) . ?
C57 C58 1.398(6) . ?
C58 C59 1.389(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.390(7) . ?
C59 C62 1.545(6) . ?
C60 C61 1.392(5) . ?
C60 H60 0.9500 . ?
C61 C66 1.504(6) . ?
C62 C64 1.517(10) . ?
C62 C65 1.528(11) . ?
C62 C63 1.532(9) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.529(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.399(5) . ?
C67 C72 1.411(5) . ?
C68 C69 1.388(5) . ?
C69 C70 1.391(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.398(6) . ?
C70 C73 1.533(5) . ?
C71 C72 1.387(5) . ?
C71 H71 0.9500 . ?
C72 C77 1.522(5) . ?
C73 C75 1.522(7) . ?
C73 C74 1.526(7) . ?
C73 C76 1.542(7) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C79 1.518(5) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.401(5) . ?
C78 C83 1.403(6) . ?
C79 C80 1.391(6) . ?
C80 C81 1.399(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.395(6) . ?
C81 C84 1.534(6) . ?
C82 C83 1.383(6) . ?
C82 H82 0.9500 . ?
C83 C88 1.508(5) . ?
C84 C86 1.508(8) . ?
C84 C87 1.535(8) . ?
C84 C85 1.539(7) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
O18 C89 1.432(5) . ?
C89 C90 1.472(7) . ?
C89 C90X 1.534(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 H89C 0.9900 . ?
C89 H89D 0.9900 . ?
C90 C91 1.504(8) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C90X C91X 1.499(8) . ?
C90X H90C 0.9900 . ?
C90X H90D 0.9900 . ?
C91X H91D 0.9800 . ?
C91X H91E 0.9800 . ?
C91X H91F 0.9800 . ?
O19 C92 1.436(5) . ?
C92 C93 1.493(6) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.482(7) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
O20 C95 1.437(5) . ?
C95 C96 1.488(7) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.500(8) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
N1 C98 1.129(6) . ?
C98 C99 1.457(7) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
N2 C100 1.125(7) . ?
C100 C101 1.464(8) . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
N3 C102 1.181(10) . ?
C102 C103 1.468(11) . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
N4 C104 1.132(9) . ?
C104 C105 1.423(8) . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
N5 C106 1.152(12) . ?
C106 C107 1.464(11) . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
N5X C10X 1.169(16) . ?
C10X C17X 1.475(15) . ?
C17X H17A 0.9800 . ?
C17X H17B 0.9800 . ?
C17X H17C 0.9800 . ?
N6 C108 1.180(15) . ?
C108 C109 1.481(14) . ?
C109 H10P 0.9800 . ?
C109 H10Q 0.9800 . ?
C109 H10R 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Nb1 O2 100.75(12) . . ?
O10 Nb1 O1 99.01(12) . . ?
O2 Nb1 O1 90.00(11) . . ?
O10 Nb1 O9 91.39(11) . . ?
O2 Nb1 O9 166.46(11) . . ?
O1 Nb1 O9 94.03(11) . . ?
O10 Nb1 O12 89.07(12) . . ?
O2 Nb1 O12 88.24(11) . . ?
O1 Nb1 O12 171.91(11) . . ?
O9 Nb1 O12 85.97(11) . . ?
O10 Nb1 O18 159.63(11) . . ?
O2 Nb1 O18 96.90(11) . . ?
O1 Nb1 O18 91.03(11) . . ?
O9 Nb1 O18 70.14(10) . . ?
O12 Nb1 O18 81.35(11) . . ?
O11 Nb2 O5 97.23(13) . . ?
O11 Nb2 O6 102.66(12) . . ?
O5 Nb2 O6 90.37(12) . . ?
O11 Nb2 O9 90.33(11) . . ?
O5 Nb2 O9 94.04(11) . . ?
O6 Nb2 O9 165.66(11) . . ?
O11 Nb2 O13 96.97(12) . . ?
O5 Nb2 O13 165.45(12) . . ?
O6 Nb2 O13 83.42(11) . . ?
O9 Nb2 O13 89.06(11) . . ?
O11 Nb2 O20 159.51(11) . . ?
O5 Nb2 O20 84.34(12) . . ?
O6 Nb2 O20 97.75(11) . . ?
O9 Nb2 O20 69.19(10) . . ?
O13 Nb2 O20 83.48(11) . . ?
O14 V1 O11 102.94(14) . . ?
O14 V1 O10 102.10(14) . . ?
O11 V1 O10 88.37(11) . . ?
O14 V1 N1 95.18(16) . . ?
O11 V1 N1 161.74(15) . . ?
O10 V1 N1 90.00(13) . . ?
O14 V1 N2 95.53(16) . . ?
O11 V1 N2 89.92(14) . . ?
O10 V1 N2 162.22(14) . . ?
N1 V1 N2 86.12(16) . . ?
O14 V1 O17 168.63(14) . . ?
O11 V1 O17 87.05(11) . . ?
O10 V1 O17 83.36(11) . . ?
N1 V1 O17 74.70(13) . . ?
N2 V1 O17 78.88(13) . . ?
O15 V2 O19 105.25(15) . . ?
O15 V2 O20 102.04(14) . . ?
O19 V2 O20 97.29(13) . . ?
O15 V2 O18 103.73(14) . . ?
O19 V2 O18 95.16(13) . . ?
O20 V2 O18 147.20(12) . . ?
O15 V2 O9 111.10(14) . . ?
O19 V2 O9 143.62(13) . . ?
O20 V2 O9 76.74(11) . . ?
O18 V2 O9 75.27(11) . . ?
O15 V2 Nb1 105.97(12) . . ?
O19 V2 Nb1 129.77(10) . . ?
O20 V2 Nb1 113.25(8) . . ?
O18 V2 Nb1 39.43(7) . . ?
O9 V2 Nb1 36.75(7) . . ?
O17 V3 O12 110.29(14) . . ?
O17 V3 O4 110.24(14) . . ?
O12 V3 O4 111.92(13) . . ?
O17 V3 O3 109.15(14) . . ?
O12 V3 O3 106.20(13) . . ?
O4 V3 O3 108.91(13) . . ?
O16 V4 O13 112.19(15) . . ?
O16 V4 O7 105.43(15) . . ?
O13 V4 O7 112.64(13) . . ?
O16 V4 O8 107.74(15) . . ?
O13 V4 O8 110.55(14) . . ?
O7 V4 O8 108.00(13) . . ?
C1 O1 Nb1 138.2(2) . . ?
C12 O2 Nb1 151.8(3) . . ?
C23 O3 V3 118.9(2) . . ?
C34 O4 V3 123.2(2) . . ?
C45 O5 Nb2 156.0(2) . . ?
C56 O6 Nb2 155.8(3) . . ?
C67 O7 V4 123.9(2) . . ?
C78 O8 V4 119.3(2) . . ?
V2 O9 Nb2 110.02(12) . . ?
V2 O9 Nb1 107.96(11) . . ?
Nb2 O9 Nb1 141.80(13) . . ?
Nb1 O10 V1 149.10(16) . . ?
Nb2 O11 V1 150.75(16) . . ?
V3 O12 Nb1 134.45(15) . . ?
V4 O13 Nb2 164.10(16) . . ?
V3 O17 V1 133.62(16) . . ?
O1 C1 C6 120.5(3) . . ?
O1 C1 C2 118.2(3) . . ?
C6 C1 C2 121.3(3) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 C88 126.1(3) . . ?
C1 C2 C88 115.7(3) . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 117.8(4) . . ?
C5 C4 C7 122.9(4) . . ?
C3 C4 C7 119.3(3) . . ?
C4 C5 C6 122.5(4) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C11 120.5(3) . . ?
C1 C6 C11 121.0(3) . . ?
C10 C7 C8 109.8(5) . . ?
C10 C7 C9 108.1(5) . . ?
C8 C7 C9 107.9(4) . . ?
C10 C7 C4 112.1(4) . . ?
C8 C7 C4 109.8(4) . . ?
C9 C7 C4 109.0(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 110.4(3) . . ?
C13 C11 H11A 109.6 . . ?
C6 C11 H11A 109.6 . . ?
C13 C11 H11B 109.6 . . ?
C6 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O2 C12 C17 118.6(3) . . ?
O2 C12 C13 120.0(4) . . ?
C17 C12 C13 121.3(4) . . ?
C14 C13 C12 117.7(4) . . ?
C14 C13 C11 120.6(4) . . ?
C12 C13 C11 121.4(3) . . ?
C13 C14 C15 123.1(4) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C16 C15 C14 117.3(4) . . ?
C16 C15 C18 121.9(4) . . ?
C14 C15 C18 120.8(4) . . ?
C15 C16 C17 122.1(4) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C12 C17 C16 118.5(4) . . ?
C12 C17 C22 120.5(4) . . ?
C16 C17 C22 120.9(4) . . ?
C20 C18 C21 113.7(6) . . ?
C20 C18 C15 110.6(5) . . ?
C21 C18 C15 112.7(5) . . ?
C20 C18 C19 108.1(7) . . ?
C21 C18 C19 104.8(6) . . ?
C15 C18 C19 106.4(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 C24 115.0(3) . . ?
C17 C22 H22A 108.5 . . ?
C24 C22 H22A 108.5 . . ?
C17 C22 H22B 108.5 . . ?
C24 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
O3 C23 C28 119.9(4) . . ?
O3 C23 C24 118.8(3) . . ?
C28 C23 C24 121.3(4) . . ?
C25 C24 C23 118.4(4) . . ?
C25 C24 C22 121.0(4) . . ?
C23 C24 C22 120.3(4) . . ?
C24 C25 C26 122.2(4) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C27 117.3(4) . . ?
C25 C26 C29 122.3(4) . . ?
C27 C26 C29 120.3(4) . . ?
C28 C27 C26 122.5(4) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C27 C28 C23 118.2(4) . . ?
C27 C28 C33 119.8(4) . . ?
C23 C28 C33 122.0(3) . . ?
C26 C29 C30 112.3(4) . . ?
C26 C29 C32 108.8(4) . . ?
C30 C29 C32 108.7(5) . . ?
C26 C29 C31 108.5(4) . . ?
C30 C29 C31 108.5(5) . . ?
C32 C29 C31 110.0(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C35 111.7(3) . . ?
C28 C33 H33A 109.3 . . ?
C35 C33 H33A 109.3 . . ?
C28 C33 H33B 109.3 . . ?
C35 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
O4 C34 C35 120.3(4) . . ?
O4 C34 C39 118.3(3) . . ?
C35 C34 C39 121.4(4) . . ?
C34 C35 C36 118.6(4) . . ?
C34 C35 C33 122.3(4) . . ?
C36 C35 C33 119.0(4) . . ?
C35 C36 C37 121.7(4) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C38 C37 C36 117.7(4) . . ?
C38 C37 C40 120.2(4) . . ?
C36 C37 C40 122.1(4) . . ?
C39 C38 C37 122.3(4) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C38 C39 C34 118.2(4) . . ?
C38 C39 C44 121.9(4) . . ?
C34 C39 C44 119.8(4) . . ?
C42 C40 C41 110.3(5) . . ?
C42 C40 C37 109.5(4) . . ?
C41 C40 C37 112.3(4) . . ?
C42 C40 C43 108.6(6) . . ?
C41 C40 C43 106.9(5) . . ?
C37 C40 C43 109.3(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 C39 115.0(3) . . ?
C46 C44 H44A 108.5 . . ?
C39 C44 H44A 108.5 . . ?
C46 C44 H44B 108.5 . . ?
C39 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
O5 C45 C50 119.9(4) . . ?
O5 C45 C46 119.2(3) . . ?
C50 C45 C46 120.9(4) . . ?
C47 C46 C45 118.1(4) . . ?
C47 C46 C44 120.7(4) . . ?
C45 C46 C44 121.2(4) . . ?
C46 C47 C48 122.9(4) . . ?
C46 C47 H47 118.5 . . ?
C48 C47 H47 118.5 . . ?
C47 C48 C49 116.6(4) . . ?
C47 C48 C51 123.5(4) . . ?
C49 C48 C51 119.7(4) . . ?
C50 C49 C48 122.8(4) . . ?
C50 C49 H49 118.6 . . ?
C48 C49 H49 118.6 . . ?
C49 C50 C45 118.6(4) . . ?
C49 C50 C55 119.2(4) . . ?
C45 C50 C55 122.1(4) . . ?
C52 C51 C54 109.7(5) . . ?
C52 C51 C53 108.5(5) . . ?
C54 C51 C53 107.3(5) . . ?
C52 C51 C48 108.7(4) . . ?
C54 C51 C48 111.7(4) . . ?
C53 C51 C48 110.9(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C50 110.9(3) . . ?
C57 C55 H55A 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C57 C55 H55B 109.5 . . ?
C50 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
O6 C56 C57 120.5(4) . . ?
O6 C56 C61 118.3(4) . . ?
C57 C56 C61 121.2(3) . . ?
C56 C57 C58 118.4(4) . . ?
C56 C57 C55 121.4(3) . . ?
C58 C57 C55 120.2(4) . . ?
C59 C58 C57 122.0(4) . . ?
C59 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
C58 C59 C60 117.9(4) . . ?
C58 C59 C62 122.9(5) . . ?
C60 C59 C62 119.2(4) . . ?
C59 C60 C61 122.1(4) . . ?
C59 C60 H60 119.0 . . ?
C61 C60 H60 119.0 . . ?
C60 C61 C56 118.2(4) . . ?
C60 C61 C66 121.6(4) . . ?
C56 C61 C66 120.1(3) . . ?
C64 C62 C65 109.2(7) . . ?
C64 C62 C63 108.5(6) . . ?
C65 C62 C63 110.5(6) . . ?
C64 C62 C59 108.8(5) . . ?
C65 C62 C59 108.4(5) . . ?
C63 C62 C59 111.3(5) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C61 C66 C68 111.4(3) . . ?
C61 C66 H66A 109.3 . . ?
C68 C66 H66A 109.3 . . ?
C61 C66 H66B 109.3 . . ?
C68 C66 H66B 109.3 . . ?
H66A C66 H66B 108.0 . . ?
O7 C67 C68 119.0(3) . . ?
O7 C67 C72 119.8(3) . . ?
C68 C67 C72 121.2(3) . . ?
C69 C68 C67 118.7(3) . . ?
C69 C68 C66 120.7(3) . . ?
C67 C68 C66 120.7(3) . . ?
C68 C69 C70 122.4(4) . . ?
C68 C69 H69 118.8 . . ?
C70 C69 H69 118.8 . . ?
C69 C70 C71 117.1(4) . . ?
C69 C70 C73 122.3(4) . . ?
C71 C70 C73 120.6(3) . . ?
C72 C71 C70 123.4(4) . . ?
C72 C71 H71 118.3 . . ?
C70 C71 H71 118.3 . . ?
C71 C72 C67 117.2(4) . . ?
C71 C72 C77 120.9(3) . . ?
C67 C72 C77 121.8(3) . . ?
C75 C73 C74 108.9(4) . . ?
C75 C73 C70 109.0(4) . . ?
C74 C73 C70 111.7(3) . . ?
C75 C73 C76 109.3(4) . . ?
C74 C73 C76 108.0(4) . . ?
C70 C73 C76 110.0(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C79 C77 C72 110.8(3) . . ?
C79 C77 H77A 109.5 . . ?
C72 C77 H77A 109.5 . . ?
C79 C77 H77B 109.5 . . ?
C72 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
O8 C78 C79 119.9(4) . . ?
O8 C78 C83 119.2(3) . . ?
C79 C78 C83 120.9(4) . . ?
C80 C79 C78 118.2(4) . . ?
C80 C79 C77 120.3(3) . . ?
C78 C79 C77 121.3(4) . . ?
C79 C80 C81 122.4(4) . . ?
C79 C80 H80 118.8 . . ?
C81 C80 H80 118.8 . . ?
C82 C81 C80 117.2(4) . . ?
C82 C81 C84 122.5(4) . . ?
C80 C81 C84 120.3(4) . . ?
C83 C82 C81 122.6(4) . . ?
C83 C82 H82 118.7 . . ?
C81 C82 H82 118.7 . . ?
C82 C83 C78 118.5(3) . . ?
C82 C83 C88 121.5(4) . . ?
C78 C83 C88 119.4(4) . . ?
C86 C84 C81 109.4(5) . . ?
C86 C84 C87 109.9(5) . . ?
C81 C84 C87 111.4(4) . . ?
C86 C84 C85 109.8(5) . . ?
C81 C84 C85 110.0(4) . . ?
C87 C84 C85 106.3(5) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C83 C88 C2 119.0(3) . . ?
C83 C88 H88A 107.6 . . ?
C2 C88 H88A 107.6 . . ?
C83 C88 H88B 107.6 . . ?
C2 C88 H88B 107.6 . . ?
H88A C88 H88B 107.0 . . ?
C89 O18 V2 124.4(3) . . ?
C89 O18 Nb1 129.3(3) . . ?
V2 O18 Nb1 104.89(11) . . ?
O18 C89 C90 117.4(5) . . ?
O18 C89 C90X 110.3(6) . . ?
O18 C89 H89A 107.9 . . ?
C90 C89 H89A 107.9 . . ?
O18 C89 H89B 107.9 . . ?
C90 C89 H89B 107.9 . . ?
H89A C89 H89B 107.2 . . ?
O18 C89 H89C 109.6 . . ?
C90X C89 H89C 109.6 . . ?
O18 C89 H89D 109.6 . . ?
C90X C89 H89D 109.6 . . ?
H89C C89 H89D 108.1 . . ?
C89 C90 C91 105.2(8) . . ?
C89 C90 H90A 110.7 . . ?
C91 C90 H90A 110.7 . . ?
C89 C90 H90B 110.7 . . ?
C91 C90 H90B 110.7 . . ?
H90A C90 H90B 108.8 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C91X C90X C89 120.9(11) . . ?
C91X C90X H90C 107.1 . . ?
C89 C90X H90C 107.1 . . ?
C91X C90X H90D 107.1 . . ?
C89 C90X H90D 107.1 . . ?
H90C C90X H90D 106.8 . . ?
C90X C91X H91D 109.5 . . ?
C90X C91X H91E 109.5 . . ?
H91D C91X H91E 109.5 . . ?
C90X C91X H91F 109.5 . . ?
H91D C91X H91F 109.5 . . ?
H91E C91X H91F 109.5 . . ?
C92 O19 V2 132.4(3) . . ?
O19 C92 C93 111.4(5) . . ?
O19 C92 H92A 109.3 . . ?
C93 C92 H92A 109.3 . . ?
O19 C92 H92B 109.3 . . ?
C93 C92 H92B 109.3 . . ?
H92A C92 H92B 108.0 . . ?
C94 C93 C92 110.2(7) . . ?
C94 C93 H93A 109.6 . . ?
C92 C93 H93A 109.6 . . ?
C94 C93 H93B 109.6 . . ?
C92 C93 H93B 109.6 . . ?
H93A C93 H93B 108.1 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C95 O20 V2 121.5(3) . . ?
C95 O20 Nb2 128.7(3) . . ?
V2 O20 Nb2 103.97(12) . . ?
O20 C95 C96 112.3(5) . . ?
O20 C95 H95A 109.1 . . ?
C96 C95 H95A 109.1 . . ?
O20 C95 H95B 109.1 . . ?
C96 C95 H95B 109.1 . . ?
H95A C95 H95B 107.9 . . ?
C95 C96 C97 116.3(10) . . ?
C95 C96 H96A 108.2 . . ?
C97 C96 H96A 108.2 . . ?
C95 C96 H96B 108.2 . . ?
C97 C96 H96B 108.2 . . ?
H96A C96 H96B 107.4 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C98 N1 V1 162.5(4) . . ?
N1 C98 C99 179.0(6) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C100 N2 V1 174.5(5) . . ?
N2 C100 C101 178.6(8) . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C100 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
N3 C102 C103 178.7(9) . . ?
C102 C103 H10G 109.5 . . ?
C102 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C102 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
N4 C104 C105 175.1(7) . . ?
C104 C105 H10J 109.5 . . ?
C104 C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C104 C105 H10L 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
N5 C106 C107 178.6(15) . . ?
C106 C107 H10M 109.5 . . ?
C106 C107 H10N 109.5 . . ?
H10M C107 H10N 109.5 . . ?
C106 C107 H10O 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
N5X C10X C17X 175(3) . . ?
C10X C17X H17A 109.5 . . ?
C10X C17X H17B 109.5 . . ?
H17A C17X H17B 109.5 . . ?
C10X C17X H17C 109.5 . . ?
H17A C17X H17C 109.5 . . ?
H17B C17X H17C 109.5 . . ?
N6 C108 C109 174(2) . . ?
C108 C109 H10P 109.5 . . ?
C108 C109 H10Q 109.5 . . ?
H10P C109 H10Q 109.5 . . ?
C108 C109 H10R 109.5 . . ?
H10P C109 H10R 109.5 . . ?
H10Q C109 H10R 109.5 . . ?

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
O17 V3 O3 C23 -159.8(3) . . . . ?
O12 V3 O3 C23 -40.9(3) . . . . ?
O4 V3 O3 C23 79.8(3) . . . . ?
O17 V3 O4 C34 162.1(3) . . . . ?
O12 V3 O4 C34 38.9(3) . . . . ?
O3 V3 O4 C34 -78.2(3) . . . . ?
O16 V4 O7 C67 170.0(3) . . . . ?
O13 V4 O7 C67 47.3(3) . . . . ?
O8 V4 O7 C67 -75.1(3) . . . . ?
O16 V4 O8 C78 -170.3(3) . . . . ?
O13 V4 O8 C78 -47.4(3) . . . . ?
O7 V4 O8 C78 76.3(3) . . . . ?
O2 Nb1 O10 V1 -147.6(3) . . . . ?
O1 Nb1 O10 V1 120.6(3) . . . . ?
O9 Nb1 O10 V1 26.3(3) . . . . ?
O12 Nb1 O10 V1 -59.6(3) . . . . ?
O18 Nb1 O10 V1 2.0(6) . . . . ?
O5 Nb2 O11 V1 63.3(3) . . . . ?
O6 Nb2 O11 V1 155.3(3) . . . . ?
O9 Nb2 O11 V1 -30.8(3) . . . . ?
O13 Nb2 O11 V1 -119.9(3) . . . . ?
O20 Nb2 O11 V1 -29.9(6) . . . . ?
O17 V3 O12 Nb1 22.9(3) . . . . ?
O4 V3 O12 Nb1 146.01(19) . . . . ?
O3 V3 O12 Nb1 -95.3(2) . . . . ?
O16 V4 O13 Nb2 -43.2(6) . . . . ?
O7 V4 O13 Nb2 75.6(6) . . . . ?
O8 V4 O13 Nb2 -163.5(5) . . . . ?
O12 V3 O17 V1 -31.3(3) . . . . ?
O4 V3 O17 V1 -155.40(19) . . . . ?
O3 V3 O17 V1 85.0(2) . . . . ?
Nb1 O1 C1 C6 86.7(5) . . . . ?
Nb1 O1 C1 C2 -94.2(4) . . . . ?
O1 C1 C2 C3 -178.3(4) . . . . ?
C6 C1 C2 C3 0.8(6) . . . . ?
O1 C1 C2 C88 3.1(5) . . . . ?
C6 C1 C2 C88 -177.7(4) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C88 C2 C3 C4 178.9(4) . . . . ?
C2 C3 C4 C5 -1.5(7) . . . . ?
C2 C3 C4 C7 178.5(4) . . . . ?
C3 C4 C5 C6 1.1(7) . . . . ?
C7 C4 C5 C6 -178.9(4) . . . . ?
C4 C5 C6 C1 0.2(7) . . . . ?
C4 C5 C6 C11 -175.6(4) . . . . ?
O1 C1 C6 C5 177.9(4) . . . . ?
C2 C1 C6 C5 -1.2(6) . . . . ?
O1 C1 C6 C11 -6.2(6) . . . . ?
C2 C1 C6 C11 174.6(4) . . . . ?
C5 C4 C7 C10 2.6(8) . . . . ?
C3 C4 C7 C10 -177.5(5) . . . . ?
C5 C4 C7 C8 -119.8(5) . . . . ?
C3 C4 C7 C8 60.2(6) . . . . ?
C5 C4 C7 C9 122.2(5) . . . . ?
C3 C4 C7 C9 -57.8(6) . . . . ?
C5 C6 C11 C13 83.0(5) . . . . ?
C1 C6 C11 C13 -92.8(4) . . . . ?
Nb1 O2 C12 C17 102.3(6) . . . . ?
Nb1 O2 C12 C13 -74.8(6) . . . . ?
O2 C12 C13 C14 179.2(3) . . . . ?
C17 C12 C13 C14 2.2(5) . . . . ?
O2 C12 C13 C11 6.2(5) . . . . ?
C17 C12 C13 C11 -170.7(3) . . . . ?
C6 C11 C13 C14 -89.0(4) . . . . ?
C6 C11 C13 C12 83.8(4) . . . . ?
C12 C13 C14 C15 -0.9(6) . . . . ?
C11 C13 C14 C15 172.1(4) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C13 C14 C15 C18 -178.2(4) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C18 C15 C16 C17 177.9(5) . . . . ?
O2 C12 C17 C16 -179.5(3) . . . . ?
C13 C12 C17 C16 -2.4(6) . . . . ?
O2 C12 C17 C22 -2.4(5) . . . . ?
C13 C12 C17 C22 174.6(3) . . . . ?
C15 C16 C17 C12 1.3(6) . . . . ?
C15 C16 C17 C22 -175.7(4) . . . . ?
C16 C15 C18 C20 128.6(6) . . . . ?
C14 C15 C18 C20 -53.5(8) . . . . ?
C16 C15 C18 C21 0.1(8) . . . . ?
C14 C15 C18 C21 178.0(5) . . . . ?
C16 C15 C18 C19 -114.3(7) . . . . ?
C14 C15 C18 C19 63.7(7) . . . . ?
C12 C17 C22 C24 81.6(5) . . . . ?
C16 C17 C22 C24 -101.4(4) . . . . ?
V3 O3 C23 C28 -77.8(4) . . . . ?
V3 O3 C23 C24 105.1(4) . . . . ?
O3 C23 C24 C25 174.9(3) . . . . ?
C28 C23 C24 C25 -2.1(6) . . . . ?
O3 C23 C24 C22 -0.3(5) . . . . ?
C28 C23 C24 C22 -177.3(4) . . . . ?
C17 C22 C24 C25 35.5(5) . . . . ?
C17 C22 C24 C23 -149.4(4) . . . . ?
C23 C24 C25 C26 0.3(6) . . . . ?
C22 C24 C25 C26 175.5(4) . . . . ?
C24 C25 C26 C27 1.3(6) . . . . ?
C24 C25 C26 C29 -176.3(4) . . . . ?
C25 C26 C27 C28 -1.2(6) . . . . ?
C29 C26 C27 C28 176.5(4) . . . . ?
C26 C27 C28 C23 -0.5(6) . . . . ?
C26 C27 C28 C33 -178.5(4) . . . . ?
O3 C23 C28 C27 -174.8(4) . . . . ?
C24 C23 C28 C27 2.2(6) . . . . ?
O3 C23 C28 C33 3.2(6) . . . . ?
C24 C23 C28 C33 -179.8(4) . . . . ?
C25 C26 C29 C30 -1.4(7) . . . . ?
C27 C26 C29 C30 -178.9(5) . . . . ?
C25 C26 C29 C32 -121.8(5) . . . . ?
C27 C26 C29 C32 60.7(6) . . . . ?
C25 C26 C29 C31 118.5(5) . . . . ?
C27 C26 C29 C31 -59.0(6) . . . . ?
C27 C28 C33 C35 -87.0(4) . . . . ?
C23 C28 C33 C35 95.0(4) . . . . ?
V3 O4 C34 C35 74.9(4) . . . . ?
V3 O4 C34 C39 -104.7(4) . . . . ?
O4 C34 C35 C36 179.1(3) . . . . ?
C39 C34 C35 C36 -1.2(6) . . . . ?
O4 C34 C35 C33 -3.4(6) . . . . ?
C39 C34 C35 C33 176.2(4) . . . . ?
C28 C33 C35 C34 -92.1(5) . . . . ?
C28 C33 C35 C36 85.4(4) . . . . ?
C34 C35 C36 C37 0.0(6) . . . . ?
C33 C35 C36 C37 -177.6(4) . . . . ?
C35 C36 C37 C38 0.3(6) . . . . ?
C35 C36 C37 C40 179.8(4) . . . . ?
C36 C37 C38 C39 0.8(6) . . . . ?
C40 C37 C38 C39 -178.7(4) . . . . ?
C37 C38 C39 C34 -2.0(6) . . . . ?
C37 C38 C39 C44 173.8(4) . . . . ?
O4 C34 C39 C38 -178.1(3) . . . . ?
C35 C34 C39 C38 2.2(6) . . . . ?
O4 C34 C39 C44 5.9(5) . . . . ?
C35 C34 C39 C44 -173.7(4) . . . . ?
C38 C37 C40 C42 -67.3(7) . . . . ?
C36 C37 C40 C42 113.2(6) . . . . ?
C38 C37 C40 C41 169.9(5) . . . . ?
C36 C37 C40 C41 -9.6(7) . . . . ?
C38 C37 C40 C43 51.5(6) . . . . ?
C36 C37 C40 C43 -128.0(5) . . . . ?
C38 C39 C44 C46 127.3(4) . . . . ?
C34 C39 C44 C46 -57.0(5) . . . . ?
Nb2 O5 C45 C50 -39.4(9) . . . . ?
Nb2 O5 C45 C46 142.1(5) . . . . ?
O5 C45 C46 C47 179.5(4) . . . . ?
C50 C45 C46 C47 1.0(6) . . . . ?
O5 C45 C46 C44 -1.7(6) . . . . ?
C50 C45 C46 C44 179.8(4) . . . . ?
C39 C44 C46 C47 -52.1(5) . . . . ?
C39 C44 C46 C45 129.2(4) . . . . ?
C45 C46 C47 C48 -0.8(7) . . . . ?
C44 C46 C47 C48 -179.6(4) . . . . ?
C46 C47 C48 C49 0.0(7) . . . . ?
C46 C47 C48 C51 -176.1(5) . . . . ?
C47 C48 C49 C50 0.6(7) . . . . ?
C51 C48 C49 C50 176.9(4) . . . . ?
C48 C49 C50 C45 -0.4(7) . . . . ?
C48 C49 C50 C55 175.1(4) . . . . ?
O5 C45 C50 C49 -178.9(4) . . . . ?
C46 C45 C50 C49 -0.5(6) . . . . ?
O5 C45 C50 C55 5.8(6) . . . . ?
C46 C45 C50 C55 -175.8(4) . . . . ?
C47 C48 C51 C52 92.0(6) . . . . ?
C49 C48 C51 C52 -84.1(6) . . . . ?
C47 C48 C51 C54 -146.8(5) . . . . ?
C49 C48 C51 C54 37.1(7) . . . . ?
C47 C48 C51 C53 -27.2(7) . . . . ?
C49 C48 C51 C53 156.7(5) . . . . ?
C49 C50 C55 C57 -87.5(5) . . . . ?
C45 C50 C55 C57 87.8(5) . . . . ?
Nb2 O6 C56 C57 38.7(8) . . . . ?
Nb2 O6 C56 C61 -142.6(5) . . . . ?
O6 C56 C57 C58 -177.3(3) . . . . ?
C61 C56 C57 C58 4.0(6) . . . . ?
O6 C56 C57 C55 0.6(6) . . . . ?
C61 C56 C57 C55 -178.1(3) . . . . ?
C50 C55 C57 C56 -92.9(4) . . . . ?
C50 C55 C57 C58 84.9(4) . . . . ?
C56 C57 C58 C59 0.4(6) . . . . ?
C55 C57 C58 C59 -177.5(4) . . . . ?
C57 C58 C59 C60 -3.1(6) . . . . ?
C57 C58 C59 C62 178.2(5) . . . . ?
C58 C59 C60 C61 1.4(6) . . . . ?
C62 C59 C60 C61 -179.8(5) . . . . ?
C59 C60 C61 C56 2.9(6) . . . . ?
C59 C60 C61 C66 -172.5(4) . . . . ?
O6 C56 C61 C60 175.7(3) . . . . ?
C57 C56 C61 C60 -5.7(5) . . . . ?
O6 C56 C61 C66 -8.9(5) . . . . ?
C57 C56 C61 C66 169.8(3) . . . . ?
C58 C59 C62 C64 -122.0(6) . . . . ?
C60 C59 C62 C64 59.3(8) . . . . ?
C58 C59 C62 C65 119.4(6) . . . . ?
C60 C59 C62 C65 -59.4(7) . . . . ?
C58 C59 C62 C63 -2.4(8) . . . . ?
C60 C59 C62 C63 178.8(5) . . . . ?
C60 C61 C66 C68 96.5(4) . . . . ?
C56 C61 C66 C68 -78.8(4) . . . . ?
V4 O7 C67 C68 -103.6(4) . . . . ?
V4 O7 C67 C72 78.8(4) . . . . ?
O7 C67 C68 C69 -175.2(3) . . . . ?
C72 C67 C68 C69 2.3(6) . . . . ?
O7 C67 C68 C66 4.3(5) . . . . ?
C72 C67 C68 C66 -178.2(3) . . . . ?
C61 C66 C68 C69 -37.5(5) . . . . ?
C61 C66 C68 C67 143.1(4) . . . . ?
C67 C68 C69 C70 -0.5(6) . . . . ?
C66 C68 C69 C70 -180.0(4) . . . . ?
C68 C69 C70 C71 -0.7(6) . . . . ?
C68 C69 C70 C73 177.6(4) . . . . ?
C69 C70 C71 C72 0.2(6) . . . . ?
C73 C70 C71 C72 -178.1(4) . . . . ?
C70 C71 C72 C67 1.5(6) . . . . ?
C70 C71 C72 C77 -175.9(4) . . . . ?
O7 C67 C72 C71 174.7(3) . . . . ?
C68 C67 C72 C71 -2.8(6) . . . . ?
O7 C67 C72 C77 -7.9(6) . . . . ?
C68 C67 C72 C77 174.6(4) . . . . ?
C69 C70 C73 C75 -115.6(5) . . . . ?
C71 C70 C73 C75 62.6(5) . . . . ?
C69 C70 C73 C74 4.7(6) . . . . ?
C71 C70 C73 C74 -177.1(5) . . . . ?
C69 C70 C73 C76 124.6(4) . . . . ?
C71 C70 C73 C76 -57.2(5) . . . . ?
C71 C72 C77 C79 86.8(4) . . . . ?
C67 C72 C77 C79 -90.5(4) . . . . ?
V4 O8 C78 C79 -83.1(4) . . . . ?
V4 O8 C78 C83 96.2(4) . . . . ?
O8 C78 C79 C80 -175.4(3) . . . . ?
C83 C78 C79 C80 5.3(6) . . . . ?
O8 C78 C79 C77 9.6(6) . . . . ?
C83 C78 C79 C77 -169.7(4) . . . . ?
C72 C77 C79 C80 -82.9(4) . . . . ?
C72 C77 C79 C78 92.1(4) . . . . ?
C78 C79 C80 C81 -3.2(6) . . . . ?
C77 C79 C80 C81 172.0(4) . . . . ?
C79 C80 C81 C82 -0.3(6) . . . . ?
C79 C80 C81 C84 -178.8(4) . . . . ?
C80 C81 C82 C83 1.7(6) . . . . ?
C84 C81 C82 C83 -179.8(4) . . . . ?
C81 C82 C83 C78 0.4(6) . . . . ?
C81 C82 C83 C88 -170.4(4) . . . . ?
O8 C78 C83 C82 176.7(4) . . . . ?
C79 C78 C83 C82 -4.0(6) . . . . ?
O8 C78 C83 C88 -12.3(6) . . . . ?
C79 C78 C83 C88 166.9(4) . . . . ?
C82 C81 C84 C86 109.9(5) . . . . ?
C80 C81 C84 C86 -71.6(6) . . . . ?
C82 C81 C84 C87 -11.8(7) . . . . ?
C80 C81 C84 C87 166.7(5) . . . . ?
C82 C81 C84 C85 -129.4(5) . . . . ?
C80 C81 C84 C85 49.1(6) . . . . ?
C82 C83 C88 C2 -74.3(6) . . . . ?
C78 C83 C88 C2 115.0(4) . . . . ?
C3 C2 C88 C83 6.8(7) . . . . ?
C1 C2 C88 C83 -174.8(4) . . . . ?
V2 O18 C89 C90 -135.6(5) . . . . ?
Nb1 O18 C89 C90 60.4(7) . . . . ?
V2 O18 C89 C90X -94.6(7) . . . . ?
Nb1 O18 C89 C90X 101.4(6) . . . . ?
O18 C89 C90 C91 69.1(9) . . . . ?
O18 C89 C90X C91X -76.8(14) . . . . ?
O15 V2 O19 C92 4.6(4) . . . . ?
O20 V2 O19 C92 109.2(4) . . . . ?
O18 V2 O19 C92 -101.2(4) . . . . ?
O9 V2 O19 C92 -173.3(4) . . . . ?
Nb1 V2 O19 C92 -122.2(4) . . . . ?
V2 O19 C92 C93 161.6(4) . . . . ?
O19 C92 C93 C94 69.8(8) . . . . ?
V2 O20 C95 C96 100.7(6) . . . . ?
Nb2 O20 C95 C96 -110.7(6) . . . . ?
O20 C95 C96 C97 65.0(14) . . . . ?

_refine_diff_density_max         2.097
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.115




#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_2dot6andahalfMeCN
_database_code_depnum_ccdc_archive 'CCDC 2156670'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2022-03-06 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT973_2dot6andahalfMeCN   
;
PROBLEM: Check Calcd Positive Resid. Density on       Ta1       2.90 eA-3  
RESPONSE: ...Absorption effect on very heavy atoms.
;
# 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         'C98 H124 N2 O15 Ta2 V2, 6.5(C2 H3 N)'
_chemical_formula_sum            'C111 H143.50 N8.50 O15 Ta2 V2'
_chemical_formula_weight         2300.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -5.7959 5.2718 '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                   16.1718(5)
_cell_length_b                   19.5000(5)
_cell_length_c                   21.3597(8)
_cell_angle_alpha                79.652(3)
_cell_angle_beta                 69.474(3)
_cell_angle_gamma                69.029(3)
_cell_volume                     5879.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26130
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      69.89

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             2362
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.106
_shelx_estimated_absorpt_T_min   0.495
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11 goniometer 
and HyPix 6000 detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            97203
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.080
_diffrn_reflns_theta_max         70.563
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             21829
_reflns_number_gt                15116
_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       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.1311P)²+33.9765P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21829
_refine_ls_number_parameters     1231
_refine_ls_number_restraints     563
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0840
_refine_ls_wR_factor_ref         0.2513
_refine_ls_wR_factor_gt          0.2157
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_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
Ta1 Ta 0.19015(3) 0.87309(2) 0.66028(2) 0.04348(14) Uani 1 1 d . . . . .
Ta2 Ta 0.19825(3) 0.69938(2) 0.77486(2) 0.04941(15) Uani 1 1 d . . . . .
V1 V -0.05707(11) 0.92405(9) 0.67536(9) 0.0504(4) Uani 1 1 d . . . . .
V2 V 0.24646(11) 0.57793(9) 0.64436(8) 0.0496(4) Uani 1 1 d . . . . .
O1 O 0.3238(4) 0.8292(3) 0.6191(3) 0.0472(14) Uani 1 1 d . . . . .
O2 O 0.1942(4) 0.9544(3) 0.5940(3) 0.0487(15) Uani 1 1 d . . . . .
O3 O -0.0903(4) 1.0071(4) 0.6236(3) 0.0538(16) Uani 1 1 d . . . . .
O4 O -0.1422(4) 0.9324(4) 0.7580(3) 0.0545(16) Uani 1 1 d . . . . .
O5 O 0.1192(5) 0.7613(4) 0.8491(3) 0.0565(17) Uani 1 1 d . . . . .
O6 O 0.1945(5) 0.6128(4) 0.8351(3) 0.0545(16) Uani 1 1 d . . . . .
O7 O 0.2573(5) 0.4850(3) 0.6780(3) 0.0526(15) Uani 1 1 d . . . . .
O8 O 0.3413(4) 0.5748(3) 0.5689(3) 0.0519(15) Uani 1 1 d . . . . .
O9 O 0.1846(4) 0.7842(3) 0.7120(3) 0.0454(14) Uani 1 1 d . . . . .
O10 O 0.0506(4) 0.9109(3) 0.6805(3) 0.0510(15) Uani 1 1 d . . . . .
O11 O 0.2463(5) 0.6316(3) 0.7005(3) 0.0555(16) Uani 1 1 d . . . . .
O12 O -0.0553(5) 0.8569(4) 0.6422(4) 0.0628(18) Uani 1 1 d . . . . .
O13 O 0.1523(5) 0.6095(4) 0.6243(4) 0.0648(19) Uani 1 1 d . . . . .
C1 C 0.3917(6) 0.8256(5) 0.5609(4) 0.0424(19) Uani 1 1 d . . . . .
C2 C 0.4308(6) 0.7598(5) 0.5256(4) 0.046(2) Uani 1 1 d . . . . .
C3 C 0.5027(7) 0.7565(5) 0.4666(5) 0.053(2) Uani 1 1 d . . . . .
H3 H 0.529921 0.712238 0.443891 0.064 Uiso 1 1 calc R U . . .
C4 C 0.5382(6) 0.8150(5) 0.4379(5) 0.050(2) Uani 1 1 d . . . . .
C5 C 0.4964(6) 0.8785(5) 0.4733(5) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.518449 0.919193 0.455274 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4251(6) 0.8854(5) 0.5327(5) 0.044(2) Uani 1 1 d . . . . .
C7 C 0.6186(7) 0.8076(6) 0.3704(6) 0.062(3) Uani 1 1 d . . . . .
C8 C 0.6979(9) 0.7356(7) 0.3747(8) 0.094(5) Uani 1 1 d . . . . .
H8A H 0.746391 0.728053 0.331046 0.141 Uiso 1 1 calc R U . . .
H8B H 0.673211 0.694169 0.387400 0.141 Uiso 1 1 calc R U . . .
H8C H 0.724563 0.738648 0.408436 0.141 Uiso 1 1 calc R U . . .
C9 C 0.5813(10) 0.8022(9) 0.3158(6) 0.090(4) Uani 1 1 d . . . . .
H9A H 0.531379 0.847856 0.311652 0.135 Uiso 1 1 calc R U . . .
H9B H 0.556803 0.760716 0.327396 0.135 Uiso 1 1 calc R U . . .
H9C H 0.631824 0.794451 0.273065 0.135 Uiso 1 1 calc R U . . .
C10 C 0.6560(10) 0.8698(7) 0.3551(7) 0.086(4) Uani 1 1 d . . . . .
H10A H 0.688927 0.866847 0.386726 0.130 Uiso 1 1 calc R U . . .
H10B H 0.604614 0.916310 0.358967 0.130 Uiso 1 1 calc R U . . .
H10C H 0.699372 0.867343 0.309331 0.130 Uiso 1 1 calc R U . . .
C11 C 0.3777(6) 0.9589(4) 0.5659(5) 0.0427(19) Uani 1 1 d . . . . .
H11A H 0.343810 0.951026 0.613710 0.051 Uiso 1 1 calc R U . . .
H11B H 0.425096 0.981348 0.563054 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2226(6) 1.0025(4) 0.5457(4) 0.0426(19) Uani 1 1 d . . . . .
C13 C 0.3098(6) 1.0099(5) 0.5297(5) 0.047(2) Uani 1 1 d . . . . .
C14 C 0.3355(7) 1.0619(5) 0.4808(5) 0.052(2) Uani 1 1 d . . . . .
H14 H 0.394169 1.068051 0.472298 0.063 Uiso 1 1 calc R U . . .
C15 C 0.2771(7) 1.1058(6) 0.4433(6) 0.058(3) Uani 1 1 d . . . . .
C16 C 0.1908(7) 1.0971(5) 0.4593(5) 0.056(2) Uani 1 1 d . . . . .
H16 H 0.150113 1.125199 0.434240 0.068 Uiso 1 1 calc R U . . .
C17 C 0.1626(6) 1.0484(4) 0.5109(6) 0.062(3) Uani 1 1 d . . . . .
C18 C 0.3055(9) 1.1616(7) 0.3893(6) 0.083(3) Uani 1 1 d D U . . .
C19 C 0.3941(15) 1.1752(14) 0.3833(14) 0.094(6) Uani 0.588(16) 1 d D U P A 1
H19A H 0.405626 1.212298 0.346712 0.142 Uiso 0.588(16) 1 calc R U P A 1
H19B H 0.387963 1.192876 0.425385 0.142 Uiso 0.588(16) 1 calc R U P A 1
H19C H 0.446376 1.129265 0.373949 0.142 Uiso 0.588(16) 1 calc R U P A 1
C20 C 0.2261(15) 1.2341(11) 0.4005(12) 0.092(6) Uani 0.588(16) 1 d D U P A 1
H20A H 0.243427 1.271229 0.365678 0.138 Uiso 0.588(16) 1 calc R U P A 1
H20B H 0.169946 1.227403 0.398439 0.138 Uiso 0.588(16) 1 calc R U P A 1
H20C H 0.213936 1.250500 0.444585 0.138 Uiso 0.588(16) 1 calc R U P A 1
C21 C 0.310(2) 1.1400(14) 0.3216(10) 0.102(6) Uani 0.588(16) 1 d D U P A 1
H21A H 0.328606 1.176004 0.285936 0.153 Uiso 0.588(16) 1 calc R U P A 1
H21B H 0.355992 1.091074 0.311746 0.153 Uiso 0.588(16) 1 calc R U P A 1
H21C H 0.248757 1.139235 0.324142 0.153 Uiso 0.588(16) 1 calc R U P A 1
C19X C 0.332(3) 1.2142(16) 0.4198(15) 0.089(6) Uani 0.412(16) 1 d D U P A 2
H19D H 0.373271 1.185215 0.446168 0.133 Uiso 0.412(16) 1 calc R U P A 2
H19E H 0.364175 1.243270 0.383666 0.133 Uiso 0.412(16) 1 calc R U P A 2
H19F H 0.275416 1.247193 0.448802 0.133 Uiso 0.412(16) 1 calc R U P A 2
C20X C 0.244(2) 1.2047(17) 0.3500(16) 0.095(8) Uani 0.412(16) 1 d D U P A 2
H20D H 0.273122 1.238148 0.317237 0.143 Uiso 0.412(16) 1 calc R U P A 2
H20E H 0.233150 1.171585 0.326435 0.143 Uiso 0.412(16) 1 calc R U P A 2
H20F H 0.184355 1.233453 0.379839 0.143 Uiso 0.412(16) 1 calc R U P A 2
C21X C 0.4003(18) 1.1195(17) 0.3387(14) 0.099(8) Uani 0.412(16) 1 d D U P A 2
H21D H 0.443612 1.089731 0.363231 0.148 Uiso 0.412(16) 1 calc R U P A 2
H21E H 0.389710 1.087297 0.313951 0.148 Uiso 0.412(16) 1 calc R U P A 2
H21F H 0.426804 1.155002 0.307164 0.148 Uiso 0.412(16) 1 calc R U P A 2
C22 C 0.0654(6) 1.0420(5) 0.5296(5) 0.048(2) Uani 1 1 d . . . . .
H22A H 0.068206 0.990108 0.542774 0.058 Uiso 1 1 calc R U . . .
H22B H 0.042397 1.057732 0.490371 0.058 Uiso 1 1 calc R U . . .
C23 C -0.0764(6) 1.0699(5) 0.6332(6) 0.054(2) Uani 1 1 d . . . . .
C24 C -0.0018(6) 1.0900(5) 0.5876(5) 0.050(2) Uani 1 1 d . . . . .
C25 C 0.0111(7) 1.1526(5) 0.5985(5) 0.052(2) Uani 1 1 d . . . . .
H25 H 0.064152 1.165101 0.569477 0.062 Uiso 1 1 calc R U . . .
C26 C -0.0506(7) 1.1987(6) 0.6507(6) 0.059(3) Uani 1 1 d . . . . .
C27 C -0.1252(8) 1.1771(5) 0.6934(6) 0.062(3) Uani 1 1 d . . . . .
H27 H -0.167811 1.207619 0.728832 0.074 Uiso 1 1 calc R U . . .
C28 C -0.1413(6) 1.1132(5) 0.6876(5) 0.056(3) Uani 1 1 d . . . . .
C29 C -0.0316(9) 1.2675(6) 0.6609(7) 0.076(3) Uani 1 1 d . . . . .
C30 C 0.0509(16) 1.2429(9) 0.6859(13) 0.149(9) Uani 1 1 d . . . . .
H30A H 0.101930 1.205416 0.657512 0.224 Uiso 1 1 calc R U . . .
H30B H 0.033602 1.222069 0.732136 0.224 Uiso 1 1 calc R U . . .
H30C H 0.071047 1.285074 0.684569 0.224 Uiso 1 1 calc R U . . .
C31 C -0.0102(16) 1.3110(9) 0.5940(10) 0.130(7) Uani 1 1 d . . . . .
H31A H -0.018015 1.361363 0.601521 0.196 Uiso 1 1 calc R U . . .
H31B H -0.052862 1.312160 0.570350 0.196 Uiso 1 1 calc R U . . .
H31C H 0.054210 1.287469 0.566850 0.196 Uiso 1 1 calc R U . . .
C32 C -0.1131(14) 1.3148(10) 0.7129(11) 0.140(8) Uani 1 1 d . . . . .
H32A H -0.168473 1.331969 0.698110 0.211 Uiso 1 1 calc R U . . .
H32B H -0.125378 1.285790 0.755652 0.211 Uiso 1 1 calc R U . . .
H32C H -0.098174 1.357302 0.718714 0.211 Uiso 1 1 calc R U . . .
C33 C -0.2178(7) 1.0895(6) 0.7389(6) 0.065(3) Uani 1 1 d . . . . .
H33A H -0.233987 1.055501 0.719388 0.078 Uiso 1 1 calc R U . . .
H33B H -0.273931 1.132962 0.752686 0.078 Uiso 1 1 calc R U . . .
C34 C -0.1463(7) 0.9755(6) 0.8034(5) 0.054(2) Uani 1 1 d . . . . .
C35 C -0.1880(7) 1.0514(5) 0.7993(5) 0.057(2) Uani 1 1 d . . . . .
C36 C -0.1946(8) 1.0916(6) 0.8493(6) 0.067(3) Uani 1 1 d . . . . .
H36 H -0.224875 1.143259 0.847418 0.081 Uiso 1 1 calc R U . . .
C37 C -0.1589(8) 1.0599(6) 0.9019(6) 0.068(3) Uani 1 1 d . . . . .
C38 C -0.1155(9) 0.9848(6) 0.9029(6) 0.067(3) Uani 1 1 d . . . . .
H38 H -0.088510 0.962224 0.937476 0.080 Uiso 1 1 calc R U . . .
C39 C -0.1090(7) 0.9405(6) 0.8567(5) 0.058(3) Uani 1 1 d . . . . .
C40 C -0.1649(13) 1.1054(8) 0.9557(7) 0.098(4) Uani 1 1 d . U . . .
C41 C -0.2198(17) 1.1856(9) 0.9496(10) 0.143(7) Uani 1 1 d . U . . .
H41A H -0.217993 1.211618 0.984123 0.215 Uiso 1 1 calc R U . . .
H41B H -0.284584 1.190691 0.955606 0.215 Uiso 1 1 calc R U . . .
H41C H -0.192555 1.206777 0.905229 0.215 Uiso 1 1 calc R U . . .
C42 C -0.2139(18) 1.0760(11) 1.0274(9) 0.157(7) Uani 1 1 d . U . . .
H42A H -0.168641 1.033271 1.042211 0.235 Uiso 1 1 calc R U . . .
H42B H -0.265274 1.061487 1.025977 0.235 Uiso 1 1 calc R U . . .
H42C H -0.238292 1.114778 1.058764 0.235 Uiso 1 1 calc R U . . .
C43 C -0.0699(15) 1.0991(10) 0.9560(10) 0.128(5) Uani 1 1 d . U . . .
H43A H -0.032841 1.111090 0.910777 0.191 Uiso 1 1 calc R U . . .
H43B H -0.038945 1.048664 0.970553 0.191 Uiso 1 1 calc R U . . .
H43C H -0.075735 1.133345 0.986911 0.191 Uiso 1 1 calc R U . . .
C44 C -0.0591(9) 0.8579(6) 0.8545(5) 0.067(3) Uani 1 1 d . . . . .
H44A H -0.098163 0.835289 0.843859 0.081 Uiso 1 1 calc R U . . .
H44B H -0.000131 0.849525 0.816883 0.081 Uiso 1 1 calc R U . . .
C45 C 0.0536(7) 0.7667(5) 0.9090(5) 0.055(2) Uani 1 1 d . . . . .
C46 C -0.0360(8) 0.8169(5) 0.9167(5) 0.056(2) Uani 1 1 d . . . . .
C47 C -0.1023(7) 0.8222(6) 0.9787(5) 0.058(3) Uani 1 1 d . . . . .
H47 H -0.163193 0.855700 0.982887 0.070 Uiso 1 1 calc R U . . .
C48 C -0.0846(8) 0.7807(6) 1.0356(6) 0.064(3) Uani 1 1 d . . . . .
C49 C 0.0060(8) 0.7320(6) 1.0266(5) 0.059(3) Uani 1 1 d . . . . .
H49 H 0.020662 0.703142 1.064496 0.071 Uiso 1 1 calc R U . . .
C50 C 0.0751(7) 0.7240(5) 0.9654(5) 0.056(2) Uani 1 1 d . . . . .
C51 C -0.1596(10) 0.7894(8) 1.1036(6) 0.082(3) Uani 1 1 d . U . . .
C52 C -0.1896(14) 0.8661(10) 1.1248(8) 0.126(6) Uani 1 1 d . U . . .
H52A H -0.219937 0.900972 1.094131 0.188 Uiso 1 1 calc R U . . .
H52B H -0.134881 0.877616 1.123819 0.188 Uiso 1 1 calc R U . . .
H52C H -0.233440 0.869795 1.170402 0.188 Uiso 1 1 calc R U . . .
C53 C -0.1263(14) 0.7360(12) 1.1573(8) 0.147(7) Uani 1 1 d . U . . .
H53A H -0.178765 0.738805 1.198574 0.220 Uiso 1 1 calc R U . . .
H53B H -0.077971 0.748722 1.165830 0.220 Uiso 1 1 calc R U . . .
H53C H -0.100486 0.685858 1.142188 0.220 Uiso 1 1 calc R U . . .
C54 C -0.2393(11) 0.7723(11) 1.0996(8) 0.117(5) Uani 1 1 d . U . . .
H54A H -0.291401 0.784961 1.141020 0.176 Uiso 1 1 calc R U . . .
H54B H -0.221019 0.719677 1.093561 0.176 Uiso 1 1 calc R U . . .
H54C H -0.258557 0.800916 1.061478 0.176 Uiso 1 1 calc R U . . .
C55 C 0.1708(8) 0.6662(6) 0.9587(5) 0.060(3) Uani 1 1 d . . . . .
H55A H 0.189260 0.664870 0.998561 0.071 Uiso 1 1 calc R U . . .
H55B H 0.217850 0.679321 0.918676 0.071 Uiso 1 1 calc R U . . .
C56 C 0.1792(7) 0.5676(6) 0.8905(4) 0.049(2) Uani 1 1 d . . . . .
C57 C 0.1672(7) 0.5896(5) 0.9522(5) 0.057(2) Uani 1 1 d . . . . .
C58 C 0.1522(7) 0.5424(6) 1.0085(5) 0.057(2) Uani 1 1 d . . . . .
H58 H 0.147073 0.556850 1.050211 0.069 Uiso 1 1 calc R U . . .
C59 C 0.1443(7) 0.4741(6) 1.0058(5) 0.058(3) Uani 1 1 d . . . . .
C60 C 0.1541(7) 0.4536(5) 0.9443(5) 0.055(2) Uani 1 1 d . . . . .
H60 H 0.147173 0.408117 0.941111 0.066 Uiso 1 1 calc R U . . .
C61 C 0.1747(8) 0.5005(6) 0.8855(5) 0.068(3) Uani 1 1 d . . . . .
C62 C 0.1321(9) 0.4218(6) 1.0682(6) 0.070(3) Uani 1 1 d . . . . .
C63 C 0.0719(10) 0.4625(8) 1.1312(6) 0.082(4) Uani 1 1 d . . . . .
H63A H 0.104446 0.491678 1.140104 0.124 Uiso 1 1 calc R U . . .
H63B H 0.059778 0.426870 1.169115 0.124 Uiso 1 1 calc R U . . .
H63C H 0.012713 0.495136 1.125127 0.124 Uiso 1 1 calc R U . . .
C64 C 0.0810(12) 0.3693(8) 1.0629(7) 0.098(5) Uani 1 1 d . . . . .
H64A H 0.067127 0.340016 1.105344 0.147 Uiso 1 1 calc R U . . .
H64B H 0.121115 0.336474 1.026662 0.147 Uiso 1 1 calc R U . . .
H64C H 0.022702 0.398652 1.053576 0.147 Uiso 1 1 calc R U . . .
C65 C 0.2292(10) 0.3776(9) 1.0757(8) 0.105(5) Uani 1 1 d . . . . .
H65A H 0.255771 0.410852 1.085403 0.158 Uiso 1 1 calc R U . . .
H65B H 0.270336 0.354053 1.033912 0.158 Uiso 1 1 calc R U . . .
H65C H 0.223015 0.339730 1.112430 0.158 Uiso 1 1 calc R U . . .
C66 C 0.1867(7) 0.4739(5) 0.8192(5) 0.055(2) Uani 1 1 d . . . . .
H66A H 0.151760 0.438799 0.827753 0.067 Uiso 1 1 calc R U . . .
H66B H 0.160134 0.516291 0.791034 0.067 Uiso 1 1 calc R U . . .
C67 C 0.3204(7) 0.4447(5) 0.7115(5) 0.051(2) Uani 1 1 d . . . . .
C68 C 0.2884(7) 0.4365(5) 0.7818(5) 0.053(2) Uani 1 1 d . . . . .
C69 C 0.3500(8) 0.3915(6) 0.8152(5) 0.061(3) Uani 1 1 d . . . . .
H69 H 0.328038 0.384543 0.862603 0.074 Uiso 1 1 calc R U . . .
C70 C 0.4434(7) 0.3559(6) 0.7813(6) 0.066(3) Uani 1 1 d . . . . .
C71 C 0.4724(8) 0.3664(5) 0.7110(5) 0.060(3) Uani 1 1 d . . . . .
H71 H 0.535113 0.341540 0.686765 0.072 Uiso 1 1 calc R U . . .
C72 C 0.4141(7) 0.4111(5) 0.6760(5) 0.052(2) Uani 1 1 d . . . . .
C73 C 0.5112(9) 0.3042(8) 0.8184(7) 0.086(3) Uani 1 1 d . U . . .
C74 C 0.4702(13) 0.3106(12) 0.8937(8) 0.151(7) Uani 1 1 d . U . . .
H74A H 0.513927 0.275377 0.915684 0.212 Uiso 1 1 calc R U . . .
H74B H 0.411171 0.299882 0.909837 0.212 Uiso 1 1 calc R U . . .
H74C H 0.459111 0.360645 0.904249 0.212 Uiso 1 1 calc R U . . .
C75 C 0.6049(11) 0.3151(10) 0.7902(9) 0.110(4) Uani 1 1 d . U . . .
H75A H 0.631616 0.303919 0.742917 0.154 Uiso 1 1 calc R U . . .
H75B H 0.646177 0.282186 0.815106 0.154 Uiso 1 1 calc R U . . .
H75C H 0.598014 0.366265 0.794194 0.154 Uiso 1 1 calc R U . . .
C76 C 0.5265(10) 0.2236(7) 0.8053(8) 0.102(4) Uani 1 1 d . U . . .
H76A H 0.559734 0.215184 0.757772 0.142 Uiso 1 1 calc R U . . .
H76B H 0.465946 0.215908 0.817457 0.142 Uiso 1 1 calc R U . . .
H76C H 0.563339 0.189007 0.832471 0.142 Uiso 1 1 calc R U . . .
C77 C 0.4515(7) 0.4261(5) 0.6012(5) 0.055(2) Uani 1 1 d . . . . .
H77A H 0.503313 0.382262 0.581394 0.066 Uiso 1 1 calc R U . . .
H77B H 0.401685 0.435653 0.580885 0.066 Uiso 1 1 calc R U . . .
C78 C 0.4290(7) 0.5627(5) 0.5738(5) 0.049(2) Uani 1 1 d . . . . .
C79 C 0.4857(7) 0.4915(5) 0.5859(5) 0.050(2) Uani 1 1 d . . . . .
C80 C 0.5755(7) 0.4829(5) 0.5839(5) 0.053(2) Uani 1 1 d . . . . .
H80 H 0.616098 0.434769 0.589881 0.064 Uiso 1 1 calc R U . . .
C81 C 0.6080(7) 0.5418(6) 0.5735(6) 0.059(3) Uani 1 1 d . . . . .
C82 C 0.5487(7) 0.6124(5) 0.5643(5) 0.053(2) Uani 1 1 d . . . . .
H82 H 0.569563 0.653515 0.559048 0.063 Uiso 1 1 calc R U . . .
C83 C 0.4596(6) 0.6236(5) 0.5626(5) 0.049(2) Uani 1 1 d . . . . .
C84 C 0.7078(8) 0.5299(7) 0.5709(7) 0.083(3) Uani 1 1 d D U . . .
C85 C 0.7097(15) 0.5671(15) 0.6246(11) 0.111(6) Uani 0.699(15) 1 d D U P B 1
H85A H 0.667012 0.617747 0.625694 0.166 Uiso 0.699(15) 1 calc R U P B 1
H85B H 0.690339 0.540582 0.667808 0.166 Uiso 0.699(15) 1 calc R U P B 1
H85C H 0.773116 0.567832 0.615868 0.166 Uiso 0.699(15) 1 calc R U P B 1
C86 C 0.7561(11) 0.5707(10) 0.5008(10) 0.086(5) Uani 0.699(15) 1 d D U P B 1
H86A H 0.757125 0.548380 0.462765 0.130 Uiso 0.699(15) 1 calc R U P B 1
H86B H 0.720147 0.623119 0.499661 0.130 Uiso 0.699(15) 1 calc R U P B 1
H86C H 0.820083 0.564917 0.497890 0.130 Uiso 0.699(15) 1 calc R U P B 1
C87 C 0.7701(13) 0.4519(10) 0.5636(14) 0.114(6) Uani 0.699(15) 1 d D U P B 1
H87A H 0.764395 0.431745 0.527078 0.170 Uiso 0.699(15) 1 calc R U P B 1
H87B H 0.834839 0.450076 0.553549 0.170 Uiso 0.699(15) 1 calc R U P B 1
H87C H 0.752062 0.422827 0.605489 0.170 Uiso 0.699(15) 1 calc R U P B 1
C85X C 0.722(3) 0.486(2) 0.6348(16) 0.095(9) Uani 0.301(15) 1 d D U P B 2
H85D H 0.675560 0.512131 0.673690 0.142 Uiso 0.301(15) 1 calc R U P B 2
H85E H 0.714310 0.437538 0.636276 0.142 Uiso 0.301(15) 1 calc R U P B 2
H85F H 0.784610 0.478451 0.635525 0.142 Uiso 0.301(15) 1 calc R U P B 2
C86X C 0.732(3) 0.6025(16) 0.573(2) 0.090(8) Uani 0.301(15) 1 d D U P B 2
H86D H 0.686217 0.630193 0.611376 0.135 Uiso 0.301(15) 1 calc R U P B 2
H86E H 0.794475 0.588246 0.577127 0.135 Uiso 0.301(15) 1 calc R U P B 2
H86F H 0.729923 0.633379 0.531515 0.135 Uiso 0.301(15) 1 calc R U P B 2
C87X C 0.778(3) 0.489(2) 0.5122(18) 0.094(9) Uani 0.301(15) 1 d D U P B 2
H87D H 0.769557 0.517455 0.470853 0.141 Uiso 0.301(15) 1 calc R U P B 2
H87E H 0.840907 0.482065 0.513153 0.141 Uiso 0.301(15) 1 calc R U P B 2
H87F H 0.770607 0.441152 0.513904 0.141 Uiso 0.301(15) 1 calc R U P B 2
C88 C 0.3902(6) 0.6982(5) 0.5521(5) 0.048(2) Uani 1 1 d . . . . .
H88A H 0.360136 0.693515 0.520605 0.058 Uiso 1 1 calc R U . . .
H88B H 0.340850 0.711564 0.595436 0.058 Uiso 1 1 calc R U . . .
O14 O 0.1898(5) 0.9199(3) 0.7285(3) 0.0575(16) Uani 1 1 d D U . . .
C89 C 0.1591(12) 0.9794(6) 0.7724(6) 0.103(4) Uani 1 1 d D U . . .
H89 H 0.215978 0.993976 0.762160 0.124 Uiso 1 1 calc R U . . .
C90 C 0.0931(14) 1.0450(8) 0.7522(9) 0.139(7) Uani 1 1 d D U . . .
H90A H 0.117070 1.055900 0.703839 0.209 Uiso 1 1 calc R U . . .
H90B H 0.033182 1.036701 0.762747 0.209 Uiso 1 1 calc R U . . .
H90C H 0.084442 1.086576 0.776226 0.209 Uiso 1 1 calc R U . . .
C91 C 0.1448(19) 0.9480(12) 0.8409(7) 0.184(10) Uani 1 1 d D U . . .
H91A H 0.198062 0.904119 0.842797 0.275 Uiso 1 1 calc R U . . .
H91B H 0.138988 0.984332 0.869849 0.275 Uiso 1 1 calc R U . . .
H91C H 0.087728 0.934456 0.856369 0.275 Uiso 1 1 calc R U . . .
O15 O 0.3123(5) 0.6994(4) 0.7753(4) 0.0685(19) Uani 1 1 d D U . . .
C92 C 0.3622(11) 0.7511(9) 0.7727(8) 0.112(4) Uani 1 1 d D U . . .
H92 H 0.329042 0.797954 0.751489 0.134 Uiso 1 1 calc R U . . .
C93 C 0.4552(12) 0.7270(15) 0.7248(11) 0.166(8) Uani 1 1 d D U . . .
H93A H 0.450924 0.717456 0.682753 0.249 Uiso 1 1 calc R U . . .
H93B H 0.484185 0.765504 0.716479 0.249 Uiso 1 1 calc R U . . .
H93C H 0.493117 0.681830 0.743027 0.249 Uiso 1 1 calc R U . . .
C94 C 0.3470(18) 0.7694(13) 0.8404(10) 0.173(9) Uani 1 1 d D U . . .
H94A H 0.280122 0.784350 0.864949 0.259 Uiso 1 1 calc R U . . .
H94B H 0.379786 0.726254 0.864079 0.259 Uiso 1 1 calc R U . . .
H94C H 0.370855 0.809929 0.837531 0.259 Uiso 1 1 calc R U . . .
N1 N 0.1749(5) 0.8181(4) 0.5798(4) 0.0481(18) Uani 1 1 d . . . . .
C95 C 0.1526(7) 0.7880(5) 0.5505(5) 0.053(2) Uani 1 1 d . . . . .
C96 C 0.1239(8) 0.7497(6) 0.5130(6) 0.063(3) Uani 1 1 d . . . . .
H96A H 0.155684 0.755793 0.464964 0.095 Uiso 1 1 calc R U . . .
H96B H 0.056291 0.770347 0.521608 0.095 Uiso 1 1 calc R U . . .
H96C H 0.140320 0.697192 0.527211 0.095 Uiso 1 1 calc R U . . .
N2 N 0.0625(6) 0.7006(5) 0.7666(5) 0.061(2) Uani 1 1 d . . . . .
C97 C 0.0050(10) 0.7003(7) 0.7471(7) 0.081(4) Uani 1 1 d . . . . .
C98 C -0.0697(11) 0.7028(8) 0.7224(8) 0.099(5) Uani 1 1 d . . . . .
H98A H -0.129766 0.731802 0.751540 0.148 Uiso 1 1 calc R U . . .
H98B H -0.070087 0.652625 0.722358 0.148 Uiso 1 1 calc R U . . .
H98C H -0.059372 0.725509 0.676693 0.148 Uiso 1 1 calc R U . . .
N3 N 0.3214(7) 0.7576(6) 0.3929(6) 0.084(3) Uani 1 1 d D . . . .
C99 C 0.3140(8) 0.8155(7) 0.3993(6) 0.068(3) Uani 1 1 d D . . . .
C100 C 0.3057(9) 0.8901(7) 0.4064(7) 0.086(4) Uani 1 1 d D . . . .
H10D H 0.334834 0.890261 0.439593 0.129 Uiso 1 1 calc R U . . .
H10E H 0.239666 0.919580 0.421265 0.129 Uiso 1 1 calc R U . . .
H10F H 0.336988 0.911070 0.363197 0.129 Uiso 1 1 calc R U . . .
N4 N 0.543(2) 0.5461(19) 0.8271(17) 0.170(8) Uani 0.647(15) 1 d D U P C 1
C101 C 0.496(2) 0.545(2) 0.8003(18) 0.143(7) Uani 0.647(15) 1 d D U P C 1
C102 C 0.4490(13) 0.5416(10) 0.7564(11) 0.082(5) Uani 0.647(15) 1 d D U P C 1
H10G H 0.399382 0.520067 0.780855 0.123 Uiso 0.647(15) 1 calc R U P C 1
H10H H 0.493348 0.511151 0.719270 0.123 Uiso 0.647(15) 1 calc R U P C 1
H10I H 0.421779 0.591422 0.738650 0.123 Uiso 0.647(15) 1 calc R U P C 1
N4X N 0.389(3) 0.503(3) 0.999(3) 0.177(14) Uani 0.353(15) 1 d D U P C 2
C11X C 0.409(4) 0.514(3) 0.943(3) 0.166(12) Uani 0.353(15) 1 d D U P C 2
C12X C 0.432(5) 0.562(4) 0.886(3) 0.164(10) Uani 0.353(15) 1 d D U P C 2
H12A H 0.443358 0.538211 0.845320 0.246 Uiso 0.353(15) 1 calc R U P C 2
H12B H 0.380225 0.607939 0.889153 0.246 Uiso 0.353(15) 1 calc R U P C 2
H12C H 0.488160 0.571680 0.883522 0.246 Uiso 0.353(15) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta1 O14 1.850(7) . ?
Ta1 O9 1.894(6) . ?
Ta1 O2 1.930(6) . ?
Ta1 O1 1.947(6) . ?
Ta1 O10 2.016(6) . ?
Ta1 N1 2.304(9) . ?
Ta2 O15 1.848(8) . ?
Ta2 O9 1.932(6) . ?
Ta2 O6 1.936(7) . ?
Ta2 O5 1.940(6) . ?
Ta2 O11 2.008(7) . ?
Ta2 N2 2.255(9) . ?
V1 O12 1.583(8) . ?
V1 O10 1.707(7) . ?
V1 O4 1.810(7) . ?
V1 O3 1.812(7) . ?
V2 O13 1.603(7) . ?
V2 O11 1.725(7) . ?
V2 O8 1.786(7) . ?
V2 O7 1.795(6) . ?
O1 C1 1.334(10) . ?
O2 C12 1.337(11) . ?
O3 C23 1.382(12) . ?
O4 C34 1.363(12) . ?
O5 C45 1.339(12) . ?
O6 C56 1.348(11) . ?
O7 C67 1.381(11) . ?
O8 C78 1.391(12) . ?
C1 C6 1.409(13) . ?
C1 C2 1.430(12) . ?
C2 C3 1.377(13) . ?
C2 C88 1.501(13) . ?
C3 C4 1.406(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(13) . ?
C4 C7 1.553(14) . ?
C5 C6 1.372(13) . ?
C5 H5 0.9500 . ?
C6 C11 1.531(12) . ?
C7 C10 1.480(16) . ?
C7 C9 1.523(18) . ?
C7 C8 1.540(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.526(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.384(13) . ?
C12 C17 1.393(14) . ?
C13 C14 1.381(13) . ?
C14 C15 1.404(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(14) . ?
C15 C18 1.504(15) . ?
C16 C17 1.382(13) . ?
C16 H16 0.9500 . ?
C17 C22 1.525(13) . ?
C18 C20X 1.46(2) . ?
C18 C19 1.508(18) . ?
C18 C20 1.52(2) . ?
C18 C21 1.548(18) . ?
C18 C19X 1.553(19) . ?
C18 C21X 1.56(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
C21X H21D 0.9800 . ?
C21X H21E 0.9800 . ?
C21X H21F 0.9800 . ?
C22 C24 1.527(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.391(14) . ?
C23 C28 1.424(15) . ?
C24 C25 1.380(13) . ?
C25 C26 1.409(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(16) . ?
C26 C29 1.546(16) . ?
C27 C28 1.397(15) . ?
C27 H27 0.9500 . ?
C28 C33 1.491(15) . ?
C29 C30 1.50(2) . ?
C29 C32 1.51(2) . ?
C29 C31 1.52(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.513(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.390(14) . ?
C34 C39 1.426(14) . ?
C35 C36 1.389(15) . ?
C36 C37 1.388(16) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(15) . ?
C37 C40 1.531(18) . ?
C38 C39 1.377(15) . ?
C38 H38 0.9500 . ?
C39 C44 1.523(14) . ?
C40 C43 1.50(3) . ?
C40 C41 1.51(2) . ?
C40 C42 1.57(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.516(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.400(14) . ?
C45 C50 1.410(14) . ?
C46 C47 1.373(14) . ?
C47 C48 1.393(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.398(15) . ?
C48 C51 1.523(16) . ?
C49 C50 1.382(14) . ?
C49 H49 0.9500 . ?
C50 C55 1.529(14) . ?
C51 C54 1.47(2) . ?
C51 C52 1.50(2) . ?
C51 C53 1.51(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.547(15) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C61 1.361(16) . ?
C56 C57 1.386(14) . ?
C57 C58 1.383(14) . ?
C58 C59 1.395(15) . ?
C58 H58 0.9500 . ?
C59 C60 1.381(15) . ?
C59 C62 1.525(14) . ?
C60 C61 1.427(14) . ?
C60 H60 0.9500 . ?
C61 C66 1.520(15) . ?
C62 C63 1.517(17) . ?
C62 C65 1.548(18) . ?
C62 C64 1.57(2) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.518(14) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.400(14) . ?
C67 C68 1.405(14) . ?
C68 C69 1.386(13) . ?
C69 C70 1.396(15) . ?
C69 H69 0.9500 . ?
C70 C71 1.408(16) . ?
C70 C73 1.541(15) . ?
C71 C72 1.371(14) . ?
C71 H71 0.9500 . ?
C72 C77 1.512(14) . ?
C73 C75 1.50(2) . ?
C73 C74 1.52(2) . ?
C73 C76 1.56(2) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C79 1.508(14) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C83 1.396(13) . ?
C78 C79 1.400(12) . ?
C79 C80 1.387(14) . ?
C80 C81 1.379(15) . ?
C80 H80 0.9500 . ?
C81 C82 1.394(13) . ?
C81 C84 1.528(15) . ?
C82 C83 1.391(14) . ?
C82 H82 0.9500 . ?
C83 C88 1.522(12) . ?
C84 C85 1.479(17) . ?
C84 C87X 1.49(2) . ?
C84 C87 1.492(16) . ?
C84 C85X 1.52(2) . ?
C84 C86X 1.61(3) . ?
C84 C86 1.64(2) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C85X H85D 0.9800 . ?
C85X H85E 0.9800 . ?
C85X H85F 0.9800 . ?
C86X H86D 0.9800 . ?
C86X H86E 0.9800 . ?
C86X H86F 0.9800 . ?
C87X H87D 0.9800 . ?
C87X H87E 0.9800 . ?
C87X H87F 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
O14 C89 1.458(13) . ?
C89 C90 1.452(12) . ?
C89 C91 1.454(12) . ?
C89 H89 1.0000 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
O15 C92 1.484(15) . ?
C92 C93 1.454(15) . ?
C92 C94 1.468(15) . ?
C92 H92 1.0000 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
N1 C95 1.145(13) . ?
C95 C96 1.464(16) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N2 C97 1.146(16) . ?
C97 C98 1.46(2) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N3 C99 1.121(14) . ?
C99 C100 1.442(17) . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
N4 C101 1.11(2) . ?
C101 C102 1.42(2) . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
N4X C11X 1.11(2) . ?
C11X C12X 1.43(2) . ?
C12X H12A 0.9800 . ?
C12X H12B 0.9800 . ?
C12X H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O14 Ta1 O9 95.2(3) . . ?
O14 Ta1 O2 96.1(3) . . ?
O9 Ta1 O2 168.7(3) . . ?
O14 Ta1 O1 100.1(3) . . ?
O9 Ta1 O1 90.4(2) . . ?
O2 Ta1 O1 88.4(2) . . ?
O14 Ta1 O10 94.8(3) . . ?
O9 Ta1 O10 91.5(3) . . ?
O2 Ta1 O10 86.9(2) . . ?
O1 Ta1 O10 164.8(3) . . ?
O14 Ta1 N1 174.4(3) . . ?
O9 Ta1 N1 84.1(3) . . ?
O2 Ta1 N1 84.6(3) . . ?
O1 Ta1 N1 85.5(3) . . ?
O10 Ta1 N1 79.6(3) . . ?
O15 Ta2 O9 93.1(3) . . ?
O15 Ta2 O6 96.2(3) . . ?
O9 Ta2 O6 170.5(3) . . ?
O15 Ta2 O5 98.4(3) . . ?
O9 Ta2 O5 90.7(3) . . ?
O6 Ta2 O5 89.8(3) . . ?
O15 Ta2 O11 97.5(3) . . ?
O9 Ta2 O11 90.8(2) . . ?
O6 Ta2 O11 86.1(3) . . ?
O5 Ta2 O11 164.0(3) . . ?
O15 Ta2 N2 176.1(3) . . ?
O9 Ta2 N2 84.1(3) . . ?
O6 Ta2 N2 86.5(3) . . ?
O5 Ta2 N2 84.5(3) . . ?
O11 Ta2 N2 79.8(3) . . ?
O12 V1 O10 110.2(3) . . ?
O12 V1 O4 109.0(4) . . ?
O10 V1 O4 110.2(3) . . ?
O12 V1 O3 108.5(4) . . ?
O10 V1 O3 109.4(3) . . ?
O4 V1 O3 109.5(3) . . ?
O13 V2 O11 111.7(4) . . ?
O13 V2 O8 107.4(3) . . ?
O11 V2 O8 110.8(3) . . ?
O13 V2 O7 107.3(4) . . ?
O11 V2 O7 111.8(3) . . ?
O8 V2 O7 107.7(3) . . ?
C1 O1 Ta1 142.4(5) . . ?
C12 O2 Ta1 163.9(6) . . ?
C23 O3 V1 119.3(6) . . ?
C34 O4 V1 122.0(6) . . ?
C45 O5 Ta2 145.9(6) . . ?
C56 O6 Ta2 163.0(7) . . ?
C67 O7 V2 123.7(6) . . ?
C78 O8 V2 118.4(6) . . ?
Ta1 O9 Ta2 165.5(4) . . ?
V1 O10 Ta1 160.0(4) . . ?
V2 O11 Ta2 159.9(4) . . ?
O1 C1 C6 121.6(8) . . ?
O1 C1 C2 119.2(8) . . ?
C6 C1 C2 119.2(8) . . ?
C3 C2 C1 118.2(9) . . ?
C3 C2 C88 122.2(8) . . ?
C1 C2 C88 119.6(8) . . ?
C2 C3 C4 123.7(9) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C5 C4 C3 115.9(9) . . ?
C5 C4 C7 123.4(9) . . ?
C3 C4 C7 120.7(8) . . ?
C6 C5 C4 123.6(9) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C6 C1 119.4(8) . . ?
C5 C6 C11 120.5(8) . . ?
C1 C6 C11 120.0(8) . . ?
C10 C7 C9 111.4(11) . . ?
C10 C7 C8 108.6(11) . . ?
C9 C7 C8 108.1(11) . . ?
C10 C7 C4 111.8(9) . . ?
C9 C7 C4 107.9(9) . . ?
C8 C7 C4 108.9(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 108.6(7) . . ?
C13 C11 H11A 110.0 . . ?
C6 C11 H11A 110.0 . . ?
C13 C11 H11B 110.0 . . ?
C6 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
O2 C12 C13 122.1(8) . . ?
O2 C12 C17 119.6(8) . . ?
C13 C12 C17 118.2(8) . . ?
C14 C13 C12 120.3(8) . . ?
C14 C13 C11 120.5(8) . . ?
C12 C13 C11 119.2(8) . . ?
C13 C14 C15 121.7(9) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 117.2(9) . . ?
C16 C15 C18 120.9(9) . . ?
C14 C15 C18 121.9(10) . . ?
C15 C16 C17 121.3(9) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C12 121.1(9) . . ?
C16 C17 C22 120.4(10) . . ?
C12 C17 C22 118.5(8) . . ?
C20X C18 C15 120.3(16) . . ?
C15 C18 C19 116.6(12) . . ?
C15 C18 C20 108.3(12) . . ?
C19 C18 C20 108.6(14) . . ?
C15 C18 C21 108.8(12) . . ?
C19 C18 C21 110.5(17) . . ?
C20 C18 C21 103.2(13) . . ?
C20X C18 C19X 109.5(16) . . ?
C15 C18 C19X 108.5(14) . . ?
C20X C18 C21X 107.0(16) . . ?
C15 C18 C21X 106.9(15) . . ?
C19X C18 C21X 103.3(19) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19X H19D 109.5 . . ?
C18 C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C18 C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C18 C20X H20D 109.5 . . ?
C18 C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C18 C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
C18 C21X H21D 109.5 . . ?
C18 C21X H21E 109.5 . . ?
H21D C21X H21E 109.5 . . ?
C18 C21X H21F 109.5 . . ?
H21D C21X H21F 109.5 . . ?
H21E C21X H21F 109.5 . . ?
C17 C22 C24 110.5(8) . . ?
C17 C22 H22A 109.6 . . ?
C24 C22 H22A 109.6 . . ?
C17 C22 H22B 109.6 . . ?
C24 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
O3 C23 C24 118.6(9) . . ?
O3 C23 C28 118.7(9) . . ?
C24 C23 C28 122.6(9) . . ?
C25 C24 C23 117.5(9) . . ?
C25 C24 C22 121.8(9) . . ?
C23 C24 C22 120.6(9) . . ?
C24 C25 C26 123.1(10) . . ?
C24 C25 H25 118.4 . . ?
C26 C25 H25 118.4 . . ?
C27 C26 C25 116.7(10) . . ?
C27 C26 C29 122.5(10) . . ?
C25 C26 C29 120.7(10) . . ?
C26 C27 C28 123.8(10) . . ?
C26 C27 H27 118.1 . . ?
C28 C27 H27 118.1 . . ?
C27 C28 C23 116.0(10) . . ?
C27 C28 C33 121.1(10) . . ?
C23 C28 C33 122.7(10) . . ?
C30 C29 C32 107.3(16) . . ?
C30 C29 C31 109.6(15) . . ?
C32 C29 C31 110.9(14) . . ?
C30 C29 C26 108.6(10) . . ?
C32 C29 C26 111.7(12) . . ?
C31 C29 C26 108.7(12) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C35 110.3(9) . . ?
C28 C33 H33A 109.6 . . ?
C35 C33 H33A 109.6 . . ?
C28 C33 H33B 109.6 . . ?
C35 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
O4 C34 C35 121.2(9) . . ?
O4 C34 C39 118.2(9) . . ?
C35 C34 C39 120.5(10) . . ?
C36 C35 C34 118.3(10) . . ?
C36 C35 C33 120.9(9) . . ?
C34 C35 C33 120.6(10) . . ?
C37 C36 C35 123.1(10) . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C38 C37 C36 116.7(11) . . ?
C38 C37 C40 121.0(11) . . ?
C36 C37 C40 122.3(11) . . ?
C39 C38 C37 123.9(11) . . ?
C39 C38 H38 118.0 . . ?
C37 C38 H38 118.0 . . ?
C38 C39 C34 117.4(9) . . ?
C38 C39 C44 125.7(10) . . ?
C34 C39 C44 116.7(9) . . ?
C43 C40 C41 108.8(16) . . ?
C43 C40 C37 111.4(13) . . ?
C41 C40 C37 114.0(14) . . ?
C43 C40 C42 105.5(17) . . ?
C41 C40 C42 106.0(16) . . ?
C37 C40 C42 110.7(14) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 C39 117.7(9) . . ?
C46 C44 H44A 107.9 . . ?
C39 C44 H44A 107.9 . . ?
C46 C44 H44B 107.9 . . ?
C39 C44 H44B 107.9 . . ?
H44A C44 H44B 107.2 . . ?
O5 C45 C46 120.2(9) . . ?
O5 C45 C50 120.3(9) . . ?
C46 C45 C50 119.5(9) . . ?
C47 C46 C45 119.5(9) . . ?
C47 C46 C44 122.0(10) . . ?
C45 C46 C44 118.2(9) . . ?
C46 C47 C48 123.1(10) . . ?
C46 C47 H47 118.5 . . ?
C48 C47 H47 118.5 . . ?
C47 C48 C49 116.2(10) . . ?
C47 C48 C51 121.4(11) . . ?
C49 C48 C51 122.4(11) . . ?
C50 C49 C48 123.1(10) . . ?
C50 C49 H49 118.4 . . ?
C48 C49 H49 118.4 . . ?
C49 C50 C45 118.6(10) . . ?
C49 C50 C55 120.1(9) . . ?
C45 C50 C55 121.2(9) . . ?
C54 C51 C52 110.8(15) . . ?
C54 C51 C53 106.1(15) . . ?
C52 C51 C53 108.4(15) . . ?
C54 C51 C48 109.2(11) . . ?
C52 C51 C48 110.1(11) . . ?
C53 C51 C48 112.2(12) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 C57 109.8(9) . . ?
C50 C55 H55A 109.7 . . ?
C57 C55 H55A 109.7 . . ?
C50 C55 H55B 109.7 . . ?
C57 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
O6 C56 C61 119.4(9) . . ?
O6 C56 C57 120.2(9) . . ?
C61 C56 C57 120.4(9) . . ?
C58 C57 C56 119.5(10) . . ?
C58 C57 C55 119.7(9) . . ?
C56 C57 C55 120.9(9) . . ?
C57 C58 C59 121.9(10) . . ?
C57 C58 H58 119.1 . . ?
C59 C58 H58 119.1 . . ?
C60 C59 C58 118.0(9) . . ?
C60 C59 C62 121.3(10) . . ?
C58 C59 C62 120.6(10) . . ?
C59 C60 C61 120.2(10) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C56 C61 C60 119.9(10) . . ?
C56 C61 C66 122.5(9) . . ?
C60 C61 C66 117.6(11) . . ?
C63 C62 C59 112.1(10) . . ?
C63 C62 C65 108.6(12) . . ?
C59 C62 C65 108.7(10) . . ?
C63 C62 C64 105.9(11) . . ?
C59 C62 C64 110.4(10) . . ?
C65 C62 C64 111.1(12) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C68 C66 C61 111.9(8) . . ?
C68 C66 H66A 109.2 . . ?
C61 C66 H66A 109.2 . . ?
C68 C66 H66B 109.2 . . ?
C61 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
O7 C67 C72 120.6(9) . . ?
O7 C67 C68 118.8(9) . . ?
C72 C67 C68 120.6(9) . . ?
C69 C68 C67 118.9(9) . . ?
C69 C68 C66 121.4(9) . . ?
C67 C68 C66 119.7(8) . . ?
C68 C69 C70 122.0(10) . . ?
C68 C69 H69 119.0 . . ?
C70 C69 H69 119.0 . . ?
C69 C70 C71 117.0(10) . . ?
C69 C70 C73 122.0(11) . . ?
C71 C70 C73 121.0(10) . . ?
C72 C71 C70 122.9(10) . . ?
C72 C71 H71 118.6 . . ?
C70 C71 H71 118.6 . . ?
C71 C72 C67 118.5(9) . . ?
C71 C72 C77 120.4(9) . . ?
C67 C72 C77 121.0(9) . . ?
C75 C73 C74 112.9(15) . . ?
C75 C73 C70 111.2(11) . . ?
C74 C73 C70 111.8(10) . . ?
C75 C73 C76 106.5(12) . . ?
C74 C73 C76 106.7(14) . . ?
C70 C73 C76 107.3(12) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C79 C77 C72 110.6(8) . . ?
C79 C77 H77A 109.5 . . ?
C72 C77 H77A 109.5 . . ?
C79 C77 H77B 109.5 . . ?
C72 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
O8 C78 C83 117.2(8) . . ?
O8 C78 C79 120.8(9) . . ?
C83 C78 C79 121.9(9) . . ?
C80 C79 C78 117.5(9) . . ?
C80 C79 C77 120.5(8) . . ?
C78 C79 C77 122.0(9) . . ?
C81 C80 C79 122.3(9) . . ?
C81 C80 H80 118.9 . . ?
C79 C80 H80 118.9 . . ?
C80 C81 C82 118.9(9) . . ?
C80 C81 C84 120.6(9) . . ?
C82 C81 C84 120.4(10) . . ?
C83 C82 C81 121.0(9) . . ?
C83 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C82 C83 C78 118.3(8) . . ?
C82 C83 C88 125.0(9) . . ?
C78 C83 C88 116.6(8) . . ?
C85 C84 C87 115.1(16) . . ?
C87X C84 C85X 109(2) . . ?
C85 C84 C81 111.5(12) . . ?
C87X C84 C81 112(2) . . ?
C87 C84 C81 114.4(13) . . ?
C85X C84 C81 107.3(18) . . ?
C87X C84 C86X 108(2) . . ?
C85X C84 C86X 103.0(17) . . ?
C81 C84 C86X 116.2(16) . . ?
C85 C84 C86 105.2(14) . . ?
C87 C84 C86 102.1(12) . . ?
C81 C84 C86 107.3(11) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C84 C85X H85D 109.5 . . ?
C84 C85X H85E 109.5 . . ?
H85D C85X H85E 109.5 . . ?
C84 C85X H85F 109.5 . . ?
H85D C85X H85F 109.5 . . ?
H85E C85X H85F 109.5 . . ?
C84 C86X H86D 109.5 . . ?
C84 C86X H86E 109.5 . . ?
H86D C86X H86E 109.5 . . ?
C84 C86X H86F 109.5 . . ?
H86D C86X H86F 109.5 . . ?
H86E C86X H86F 109.5 . . ?
C84 C87X H87D 109.5 . . ?
C84 C87X H87E 109.5 . . ?
H87D C87X H87E 109.5 . . ?
C84 C87X H87F 109.5 . . ?
H87D C87X H87F 109.5 . . ?
H87E C87X H87F 109.5 . . ?
C2 C88 C83 115.1(8) . . ?
C2 C88 H88A 108.5 . . ?
C83 C88 H88A 108.5 . . ?
C2 C88 H88B 108.5 . . ?
C83 C88 H88B 108.5 . . ?
H88A C88 H88B 107.5 . . ?
C89 O14 Ta1 156.1(7) . . ?
C90 C89 C91 123.7(16) . . ?
C90 C89 O14 111.9(11) . . ?
C91 C89 O14 108.2(11) . . ?
C90 C89 H89 103.6 . . ?
C91 C89 H89 103.6 . . ?
O14 C89 H89 103.6 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C92 O15 Ta2 140.7(8) . . ?
C93 C92 C94 121.7(17) . . ?
C93 C92 O15 109.1(13) . . ?
C94 C92 O15 110.6(13) . . ?
C93 C92 H92 104.6 . . ?
C94 C92 H92 104.6 . . ?
O15 C92 H92 104.6 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C95 N1 Ta1 165.9(8) . . ?
N1 C95 C96 179.8(11) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C97 N2 Ta2 164.3(10) . . ?
N2 C97 C98 178.0(14) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N3 C99 C100 179.0(16) . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
N4 C101 C102 170(4) . . ?
C101 C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
N4X C11X C12X 149(6) . . ?
C11X C12X H12A 109.5 . . ?
C11X C12X H12B 109.5 . . ?
H12A C12X H12B 109.5 . . ?
C11X C12X H12C 109.5 . . ?
H12A C12X H12C 109.5 . . ?
H12B C12X H12C 109.5 . . ?

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
O12 V1 O3 C23 -165.3(7) . . . . ?
O10 V1 O3 C23 -45.1(7) . . . . ?
O4 V1 O3 C23 75.8(7) . . . . ?
O12 V1 O4 C34 166.8(7) . . . . ?
O10 V1 O4 C34 45.7(7) . . . . ?
O3 V1 O4 C34 -74.7(7) . . . . ?
O13 V2 O7 C67 -167.9(7) . . . . ?
O11 V2 O7 C67 -45.1(8) . . . . ?
O8 V2 O7 C67 76.8(7) . . . . ?
O13 V2 O8 C78 168.0(6) . . . . ?
O11 V2 O8 C78 45.7(7) . . . . ?
O7 V2 O8 C78 -76.8(7) . . . . ?
O14 Ta1 O9 Ta2 -35.0(13) . . . . ?
O2 Ta1 O9 Ta2 148.8(12) . . . . ?
O1 Ta1 O9 Ta2 65.1(13) . . . . ?
O10 Ta1 O9 Ta2 -130.0(13) . . . . ?
N1 Ta1 O9 Ta2 150.6(13) . . . . ?
O12 V1 O10 Ta1 23.6(13) . . . . ?
O4 V1 O10 Ta1 144.0(11) . . . . ?
O3 V1 O10 Ta1 -95.5(12) . . . . ?
O13 V2 O11 Ta2 30.6(12) . . . . ?
O8 V2 O11 Ta2 150.3(11) . . . . ?
O7 V2 O11 Ta2 -89.6(11) . . . . ?
Ta1 O1 C1 C6 72.8(13) . . . . ?
Ta1 O1 C1 C2 -106.2(10) . . . . ?
O1 C1 C2 C3 -178.1(8) . . . . ?
C6 C1 C2 C3 2.8(13) . . . . ?
O1 C1 C2 C88 4.4(12) . . . . ?
C6 C1 C2 C88 -174.7(8) . . . . ?
C1 C2 C3 C4 -1.9(14) . . . . ?
C88 C2 C3 C4 175.5(9) . . . . ?
C2 C3 C4 C5 0.4(15) . . . . ?
C2 C3 C4 C7 -179.0(9) . . . . ?
C3 C4 C5 C6 0.3(14) . . . . ?
C7 C4 C5 C6 179.6(9) . . . . ?
C4 C5 C6 C1 0.7(13) . . . . ?
C4 C5 C6 C11 -175.3(8) . . . . ?
O1 C1 C6 C5 178.7(8) . . . . ?
C2 C1 C6 C5 -2.2(12) . . . . ?
O1 C1 C6 C11 -5.3(12) . . . . ?
C2 C1 C6 C11 173.8(8) . . . . ?
C5 C4 C7 C10 10.4(15) . . . . ?
C3 C4 C7 C10 -170.3(11) . . . . ?
C5 C4 C7 C9 -112.4(11) . . . . ?
C3 C4 C7 C9 66.9(13) . . . . ?
C5 C4 C7 C8 130.4(11) . . . . ?
C3 C4 C7 C8 -50.3(14) . . . . ?
C5 C6 C11 C13 78.2(10) . . . . ?
C1 C6 C11 C13 -97.8(9) . . . . ?
Ta1 O2 C12 C13 -17(3) . . . . ?
Ta1 O2 C12 C17 164.1(17) . . . . ?
O2 C12 C13 C14 -178.0(9) . . . . ?
C17 C12 C13 C14 0.5(14) . . . . ?
O2 C12 C13 C11 3.0(13) . . . . ?
C17 C12 C13 C11 -178.4(9) . . . . ?
C6 C11 C13 C14 -97.7(10) . . . . ?
C6 C11 C13 C12 81.2(11) . . . . ?
C12 C13 C14 C15 -3.6(15) . . . . ?
C11 C13 C14 C15 175.3(9) . . . . ?
C13 C14 C15 C16 2.7(16) . . . . ?
C13 C14 C15 C18 -179.0(10) . . . . ?
C14 C15 C16 C17 1.4(16) . . . . ?
C18 C15 C16 C17 -177.0(11) . . . . ?
C15 C16 C17 C12 -4.5(17) . . . . ?
C15 C16 C17 C22 177.3(10) . . . . ?
O2 C12 C17 C16 -177.9(9) . . . . ?
C13 C12 C17 C16 3.5(15) . . . . ?
O2 C12 C17 C22 0.3(14) . . . . ?
C13 C12 C17 C22 -178.3(9) . . . . ?
C16 C15 C18 C20X -4(2) . . . . ?
C14 C15 C18 C20X 178.1(18) . . . . ?
C16 C15 C18 C19 170.5(17) . . . . ?
C14 C15 C18 C19 -8(2) . . . . ?
C16 C15 C18 C20 47.7(16) . . . . ?
C14 C15 C18 C20 -130.6(14) . . . . ?
C16 C15 C18 C21 -63.8(17) . . . . ?
C14 C15 C18 C21 117.9(15) . . . . ?
C16 C15 C18 C19X 123.5(18) . . . . ?
C14 C15 C18 C19X -55(2) . . . . ?
C16 C15 C18 C21X -125.6(18) . . . . ?
C14 C15 C18 C21X 56.1(19) . . . . ?
C16 C17 C22 C24 -95.7(12) . . . . ?
C12 C17 C22 C24 86.1(10) . . . . ?
V1 O3 C23 C24 103.5(9) . . . . ?
V1 O3 C23 C28 -79.2(9) . . . . ?
O3 C23 C24 C25 -179.4(8) . . . . ?
C28 C23 C24 C25 3.4(13) . . . . ?
O3 C23 C24 C22 -2.2(12) . . . . ?
C28 C23 C24 C22 -179.4(8) . . . . ?
C17 C22 C24 C25 27.6(12) . . . . ?
C17 C22 C24 C23 -149.5(8) . . . . ?
C23 C24 C25 C26 -4.1(13) . . . . ?
C22 C24 C25 C26 178.7(9) . . . . ?
C24 C25 C26 C27 2.4(14) . . . . ?
C24 C25 C26 C29 179.2(9) . . . . ?
C25 C26 C27 C28 0.3(15) . . . . ?
C29 C26 C27 C28 -176.5(10) . . . . ?
C26 C27 C28 C23 -1.0(14) . . . . ?
C26 C27 C28 C33 174.4(9) . . . . ?
O3 C23 C28 C27 -178.1(8) . . . . ?
C24 C23 C28 C27 -0.9(13) . . . . ?
O3 C23 C28 C33 6.6(13) . . . . ?
C24 C23 C28 C33 -176.2(9) . . . . ?
C27 C26 C29 C30 106.6(15) . . . . ?
C25 C26 C29 C30 -70.1(17) . . . . ?
C27 C26 C29 C32 -11.6(17) . . . . ?
C25 C26 C29 C32 171.8(13) . . . . ?
C27 C26 C29 C31 -134.3(13) . . . . ?
C25 C26 C29 C31 49.1(15) . . . . ?
C27 C28 C33 C35 -79.9(11) . . . . ?
C23 C28 C33 C35 95.1(12) . . . . ?
V1 O4 C34 C35 78.8(11) . . . . ?
V1 O4 C34 C39 -103.0(10) . . . . ?
O4 C34 C35 C36 176.4(9) . . . . ?
C39 C34 C35 C36 -1.7(16) . . . . ?
O4 C34 C35 C33 -8.8(15) . . . . ?
C39 C34 C35 C33 173.1(10) . . . . ?
C28 C33 C35 C36 83.1(12) . . . . ?
C28 C33 C35 C34 -91.5(12) . . . . ?
C34 C35 C36 C37 2.0(18) . . . . ?
C33 C35 C36 C37 -172.7(11) . . . . ?
C35 C36 C37 C38 -0.1(19) . . . . ?
C35 C36 C37 C40 178.6(13) . . . . ?
C36 C37 C38 C39 -2.4(19) . . . . ?
C40 C37 C38 C39 178.9(13) . . . . ?
C37 C38 C39 C34 2.6(18) . . . . ?
C37 C38 C39 C44 177.9(12) . . . . ?
O4 C34 C39 C38 -178.7(10) . . . . ?
C35 C34 C39 C38 -0.5(16) . . . . ?
O4 C34 C39 C44 5.6(14) . . . . ?
C35 C34 C39 C44 -176.2(10) . . . . ?
C38 C37 C40 C43 60.2(19) . . . . ?
C36 C37 C40 C43 -118.5(16) . . . . ?
C38 C37 C40 C41 -176.3(16) . . . . ?
C36 C37 C40 C41 5(2) . . . . ?
C38 C37 C40 C42 -57(2) . . . . ?
C36 C37 C40 C42 124.5(17) . . . . ?
C38 C39 C44 C46 16.7(18) . . . . ?
C34 C39 C44 C46 -168.0(10) . . . . ?
Ta2 O5 C45 C46 -113.5(11) . . . . ?
Ta2 O5 C45 C50 69.0(16) . . . . ?
O5 C45 C46 C47 -179.5(10) . . . . ?
C50 C45 C46 C47 -1.9(16) . . . . ?
O5 C45 C46 C44 6.8(15) . . . . ?
C50 C45 C46 C44 -175.6(10) . . . . ?
C39 C44 C46 C47 52.6(16) . . . . ?
C39 C44 C46 C45 -133.8(11) . . . . ?
C45 C46 C47 C48 1.3(17) . . . . ?
C44 C46 C47 C48 174.8(11) . . . . ?
C46 C47 C48 C49 -0.2(17) . . . . ?
C46 C47 C48 C51 178.8(11) . . . . ?
C47 C48 C49 C50 -0.5(17) . . . . ?
C51 C48 C49 C50 -179.4(11) . . . . ?
C48 C49 C50 C45 -0.1(17) . . . . ?
C48 C49 C50 C55 -176.2(10) . . . . ?
O5 C45 C50 C49 178.9(9) . . . . ?
C46 C45 C50 C49 1.3(16) . . . . ?
O5 C45 C50 C55 -5.1(16) . . . . ?
C46 C45 C50 C55 177.3(10) . . . . ?
C47 C48 C51 C54 59.6(17) . . . . ?
C49 C48 C51 C54 -121.5(15) . . . . ?
C47 C48 C51 C52 -62.3(18) . . . . ?
C49 C48 C51 C52 116.5(15) . . . . ?
C47 C48 C51 C53 176.9(15) . . . . ?
C49 C48 C51 C53 -4(2) . . . . ?
C49 C50 C55 C57 80.8(12) . . . . ?
C45 C50 C55 C57 -95.2(12) . . . . ?
Ta2 O6 C56 C61 155.7(18) . . . . ?
Ta2 O6 C56 C57 -24(3) . . . . ?
O6 C56 C57 C58 -179.5(9) . . . . ?
C61 C56 C57 C58 1.1(15) . . . . ?
O6 C56 C57 C55 0.2(15) . . . . ?
C61 C56 C57 C55 -179.2(10) . . . . ?
C50 C55 C57 C58 -95.6(11) . . . . ?
C50 C55 C57 C56 84.7(12) . . . . ?
C56 C57 C58 C59 -3.1(16) . . . . ?
C55 C57 C58 C59 177.2(9) . . . . ?
C57 C58 C59 C60 1.5(15) . . . . ?
C57 C58 C59 C62 177.3(10) . . . . ?
C58 C59 C60 C61 2.0(15) . . . . ?
C62 C59 C60 C61 -173.8(10) . . . . ?
O6 C56 C61 C60 -177.0(9) . . . . ?
C57 C56 C61 C60 2.3(16) . . . . ?
O6 C56 C61 C66 0.2(15) . . . . ?
C57 C56 C61 C66 179.6(9) . . . . ?
C59 C60 C61 C56 -3.9(15) . . . . ?
C59 C60 C61 C66 178.7(9) . . . . ?
C60 C59 C62 C63 -148.0(11) . . . . ?
C58 C59 C62 C63 36.3(15) . . . . ?
C60 C59 C62 C65 91.9(14) . . . . ?
C58 C59 C62 C65 -83.8(14) . . . . ?
C60 C59 C62 C64 -30.2(15) . . . . ?
C58 C59 C62 C64 154.1(11) . . . . ?
C56 C61 C66 C68 86.9(12) . . . . ?
C60 C61 C66 C68 -95.8(11) . . . . ?
V2 O7 C67 C72 -79.6(10) . . . . ?
V2 O7 C67 C68 101.9(9) . . . . ?
O7 C67 C68 C69 175.1(9) . . . . ?
C72 C67 C68 C69 -3.4(15) . . . . ?
O7 C67 C68 C66 -1.9(13) . . . . ?
C72 C67 C68 C66 179.6(9) . . . . ?
C61 C66 C68 C69 38.5(13) . . . . ?
C61 C66 C68 C67 -144.6(9) . . . . ?
C67 C68 C69 C70 2.1(16) . . . . ?
C66 C68 C69 C70 179.0(10) . . . . ?
C68 C69 C70 C71 -1.4(17) . . . . ?
C68 C69 C70 C73 -178.4(12) . . . . ?
C69 C70 C71 C72 2.0(17) . . . . ?
C73 C70 C71 C72 179.1(12) . . . . ?
C70 C71 C72 C67 -3.3(16) . . . . ?
C70 C71 C72 C77 174.0(10) . . . . ?
O7 C67 C72 C71 -174.5(9) . . . . ?
C68 C67 C72 C71 4.0(15) . . . . ?
O7 C67 C72 C77 8.2(14) . . . . ?
C68 C67 C72 C77 -173.3(9) . . . . ?
C69 C70 C73 C75 -139.5(14) . . . . ?
C71 C70 C73 C75 43.6(18) . . . . ?
C69 C70 C73 C74 -12(2) . . . . ?
C71 C70 C73 C74 170.8(15) . . . . ?
C69 C70 C73 C76 104.4(14) . . . . ?
C71 C70 C73 C76 -72.5(16) . . . . ?
C71 C72 C77 C79 -88.2(11) . . . . ?
C67 C72 C77 C79 89.1(11) . . . . ?
V2 O8 C78 C83 -102.5(9) . . . . ?
V2 O8 C78 C79 80.9(10) . . . . ?
O8 C78 C79 C80 174.0(8) . . . . ?
C83 C78 C79 C80 -2.3(14) . . . . ?
O8 C78 C79 C77 -6.5(14) . . . . ?
C83 C78 C79 C77 177.2(9) . . . . ?
C72 C77 C79 C80 85.4(11) . . . . ?
C72 C77 C79 C78 -94.1(11) . . . . ?
C78 C79 C80 C81 2.9(15) . . . . ?
C77 C79 C80 C81 -176.6(10) . . . . ?
C79 C80 C81 C82 -0.4(16) . . . . ?
C79 C80 C81 C84 -179.3(10) . . . . ?
C80 C81 C82 C83 -2.8(16) . . . . ?
C84 C81 C82 C83 176.1(10) . . . . ?
C81 C82 C83 C78 3.3(15) . . . . ?
C81 C82 C83 C88 -179.4(10) . . . . ?
O8 C78 C83 C82 -177.2(8) . . . . ?
C79 C78 C83 C82 -0.7(14) . . . . ?
O8 C78 C83 C88 5.3(13) . . . . ?
C79 C78 C83 C88 -178.2(9) . . . . ?
C80 C81 C84 C85 -118.6(16) . . . . ?
C82 C81 C84 C85 62.5(18) . . . . ?
C80 C81 C84 C87X 66(2) . . . . ?
C82 C81 C84 C87X -113(2) . . . . ?
C80 C81 C84 C87 14.1(19) . . . . ?
C82 C81 C84 C87 -164.8(15) . . . . ?
C80 C81 C84 C85X -54(2) . . . . ?
C82 C81 C84 C85X 127(2) . . . . ?
C80 C81 C84 C86X -169(2) . . . . ?
C82 C81 C84 C86X 13(2) . . . . ?
C80 C81 C84 C86 126.6(12) . . . . ?
C82 C81 C84 C86 -52.3(15) . . . . ?
C3 C2 C88 C83 56.7(13) . . . . ?
C1 C2 C88 C83 -125.9(9) . . . . ?
C82 C83 C88 C2 15.3(14) . . . . ?
C78 C83 C88 C2 -167.3(8) . . . . ?
O9 Ta1 O14 C89 -130(2) . . . . ?
O2 Ta1 O14 C89 49(2) . . . . ?
O1 Ta1 O14 C89 139(2) . . . . ?
O10 Ta1 O14 C89 -38(2) . . . . ?
Ta1 O14 C89 C90 -7(3) . . . . ?
Ta1 O14 C89 C91 132.1(19) . . . . ?
O9 Ta2 O15 C92 37.0(12) . . . . ?
O6 Ta2 O15 C92 -144.8(12) . . . . ?
O5 Ta2 O15 C92 -54.1(12) . . . . ?
O11 Ta2 O15 C92 128.3(12) . . . . ?
Ta2 O15 C92 C93 -134.0(14) . . . . ?
Ta2 O15 C92 C94 89.6(19) . . . . ?

_refine_diff_density_max         3.804
_refine_diff_density_min         -2.524
_refine_diff_density_rms         0.185




#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_4dot4MeCN
_database_code_depnum_ccdc_archive 'CCDC 2156674'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2022-03-06 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT213_4dot4MeCN           
;
PROBLEM: Atom C85X            has ADP max/min Ratio .....        4.6 prolat
RESPONSE: Part of a disordered tBu group; restraints have been applied.
;
_vrf_PLAT972_4dot4MeCN           
;
PROBLEM: Check Calcd Resid. Dens.  0.75Ang From W2             -2.56 eA-3  
RESPONSE: Absorption effect on a very heavy atom.
;
# 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         'C96 H116 Li N4 Nb O13 W2, 4(C2 H3 N)'
_chemical_formula_sum            'C104 H128 Li N8 Nb O13 W2'
_chemical_formula_weight         2165.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -0.1121 2.4826 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 '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                   20.98734(13)
_cell_length_b                   22.70548(17)
_cell_length_c                   25.64355(11)
_cell_angle_alpha                108.9456(6)
_cell_angle_beta                 102.2931(5)
_cell_angle_gamma                110.7940(6)
_cell_volume                     10033.27(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    130275
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      70.27

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             4416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    5.568
_shelx_estimated_absorpt_T_min   0.697
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11 goniometer 
 and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            219603
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.316
_diffrn_reflns_theta_max         70.070
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             37666
_reflns_number_gt                34182
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.0594P)²+31.5393P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000067(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         37666
_refine_ls_number_parameters     2528
_refine_ls_number_restraints     876
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1200
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_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
W1 W 0.47918(2) 0.09819(2) 0.27632(2) 0.02855(6) Uani 1 1 d . . . . .
W2 W 0.69645(2) 0.02937(2) 0.24591(2) 0.03003(6) Uani 1 1 d . . . . .
Nb1 Nb 0.56435(2) 0.07286(2) 0.16134(2) 0.02705(8) Uani 1 1 d . . . . .
O1 O 0.47143(16) 0.00192(15) 0.25857(13) 0.0299(6) Uani 1 1 d . . . . .
O2 O 0.38951(16) 0.06149(16) 0.28988(14) 0.0326(6) Uani 1 1 d . . . . .
O3 O 0.46096(17) 0.17522(16) 0.27622(14) 0.0363(7) Uani 1 1 d . . . . .
O4 O 0.50447(16) 0.10705(16) 0.12220(14) 0.0328(7) Uani 1 1 d . . . . .
O5 O 0.61245(16) 0.06844(16) 0.10452(13) 0.0318(6) Uani 1 1 d . . . . .
O6 O 0.78138(17) 0.07225(17) 0.22956(14) 0.0345(7) Uani 1 1 d . . . . .
O7 O 0.72538(18) -0.04181(17) 0.24555(15) 0.0388(7) Uani 1 1 d . . . . .
O8 O 0.59996(17) -0.03858(16) 0.24188(14) 0.0340(7) Uani 1 1 d . . . . .
O9 O 0.53906(18) 0.13946(16) 0.34778(14) 0.0364(7) Uani 1 1 d . . . . .
O10 O 0.53973(16) 0.10773(16) 0.23493(14) 0.0316(6) Uani 1 1 d . . . . .
O11 O 0.50301(16) -0.01451(16) 0.13676(13) 0.0322(6) Uani 1 1 d . . . . .
O12 O 0.64756(16) 0.07137(15) 0.21858(13) 0.0317(6) Uani 1 1 d . . . . .
O13 O 0.73357(17) 0.08051(17) 0.32094(14) 0.0357(7) Uani 1 1 d . . . . .
C1 C 0.4502(2) -0.0285(2) 0.2955(2) 0.0316(9) Uani 1 1 d . . . . .
C2 C 0.5033(3) -0.0172(2) 0.3455(2) 0.0337(9) Uani 1 1 d . . . . .
C3 C 0.4796(3) -0.0431(3) 0.3842(2) 0.0378(10) Uani 1 1 d . . . . .
H3 H 0.515395 -0.033768 0.419488 0.045 Uiso 1 1 calc R U . . .
C4 C 0.4056(3) -0.0822(3) 0.3731(2) 0.0406(11) Uani 1 1 d . . . . .
C5 C 0.3553(3) -0.0947(2) 0.3212(2) 0.0388(11) Uani 1 1 d . . . . .
H5 H 0.304582 -0.121885 0.312057 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3755(2) -0.0693(2) 0.2817(2) 0.0333(9) Uani 1 1 d . . . . .
C7 C 0.3803(3) -0.1097(3) 0.4165(3) 0.0508(13) Uani 1 1 d . . . . .
C8 C 0.4420(4) -0.1087(4) 0.4607(3) 0.0603(16) Uani 1 1 d . . . . .
H8A H 0.462692 -0.136545 0.439197 0.090 Uiso 1 1 calc R U . . .
H8B H 0.422854 -0.128726 0.485936 0.090 Uiso 1 1 calc R U . . .
H8C H 0.480411 -0.060319 0.485389 0.090 Uiso 1 1 calc R U . . .
C9 C 0.3184(4) -0.1848(4) 0.3826(3) 0.0713(19) Uani 1 1 d . . . . .
H9A H 0.335818 -0.215143 0.359758 0.107 Uiso 1 1 calc R U . . .
H9B H 0.276727 -0.185978 0.355422 0.107 Uiso 1 1 calc R U . . .
H9C H 0.302804 -0.201371 0.410739 0.107 Uiso 1 1 calc R U . . .
C10 C 0.3508(4) -0.0628(4) 0.4503(3) 0.0651(18) Uani 1 1 d . . . . .
H10A H 0.336512 -0.077820 0.479611 0.098 Uiso 1 1 calc R U . . .
H10B H 0.308037 -0.066639 0.422250 0.098 Uiso 1 1 calc R U . . .
H10C H 0.389150 -0.013945 0.470701 0.098 Uiso 1 1 calc R U . . .
C11 C 0.3175(2) -0.0868(2) 0.2250(2) 0.0362(10) Uani 1 1 d . . . . .
H11A H 0.281644 -0.136879 0.207632 0.043 Uiso 1 1 calc R U . . .
H11B H 0.341217 -0.080244 0.196426 0.043 Uiso 1 1 calc R U . . .
C12 C 0.3152(2) 0.0289(3) 0.2620(2) 0.0355(10) Uani 1 1 d . . . . .
C13 C 0.2765(2) -0.0437(2) 0.2322(2) 0.0349(10) Uani 1 1 d . . . . .
C14 C 0.2013(3) -0.0746(3) 0.2073(2) 0.0425(11) Uani 1 1 d . . . . .
H14 H 0.174856 -0.124323 0.187216 0.051 Uiso 1 1 calc R U . . .
C15 C 0.1619(3) -0.0357(3) 0.2105(3) 0.0489(13) Uani 1 1 d . . . . .
C16 C 0.2027(3) 0.0372(3) 0.2394(3) 0.0474(12) Uani 1 1 d . . . . .
H16 H 0.177522 0.064854 0.241798 0.057 Uiso 1 1 calc R U . . .
C17 C 0.2788(3) 0.0706(3) 0.2648(2) 0.0395(11) Uani 1 1 d . . . . .
C18 C 0.0786(3) -0.0721(4) 0.1802(3) 0.0690(16) Uani 1 1 d D U . . .
C19 C 0.0462(5) -0.1235(7) 0.2083(6) 0.085(4) Uani 0.733(16) 1 d D U P A 1
H19A H 0.062107 -0.096424 0.251257 0.128 Uiso 0.733(16) 1 calc R U P A 1
H19B H -0.007500 -0.146942 0.190429 0.128 Uiso 0.733(16) 1 calc R U P A 1
H19C H 0.064155 -0.158626 0.200565 0.128 Uiso 0.733(16) 1 calc R U P A 1
C20 C 0.0470(9) -0.0203(8) 0.1969(9) 0.083(4) Uani 0.733(16) 1 d D U P A 1
H20A H 0.063785 0.004008 0.240240 0.124 Uiso 0.733(16) 1 calc R U P A 1
H20B H 0.063857 0.013973 0.181267 0.124 Uiso 0.733(16) 1 calc R U P A 1
H20C H -0.006696 -0.045896 0.179944 0.124 Uiso 0.733(16) 1 calc R U P A 1
C21 C 0.0559(6) -0.1110(8) 0.1154(5) 0.091(3) Uani 0.733(16) 1 d D U P A 1
H21A H 0.002200 -0.133907 0.096915 0.136 Uiso 0.733(16) 1 calc R U P A 1
H21B H 0.076986 -0.078394 0.099281 0.136 Uiso 0.733(16) 1 calc R U P A 1
H21C H 0.073273 -0.146519 0.107093 0.136 Uiso 0.733(16) 1 calc R U P A 1
C19X C 0.0407(11) -0.1522(9) 0.1569(15) 0.072(6) Uani 0.267(16) 1 d D U P A 2
H19D H 0.070763 -0.171436 0.140363 0.108 Uiso 0.267(16) 1 calc R U P A 2
H19E H 0.034649 -0.164020 0.189656 0.108 Uiso 0.267(16) 1 calc R U P A 2
H19F H -0.007596 -0.172109 0.125955 0.108 Uiso 0.267(16) 1 calc R U P A 2
C20X C 0.036(3) -0.037(2) 0.207(3) 0.092(10) Uani 0.267(16) 1 d D U P A 2
H20D H -0.016224 -0.065743 0.183107 0.137 Uiso 0.267(16) 1 calc R U P A 2
H20E H 0.045602 -0.031588 0.247633 0.137 Uiso 0.267(16) 1 calc R U P A 2
H20F H 0.052511 0.009350 0.207103 0.137 Uiso 0.267(16) 1 calc R U P A 2
C21X C 0.0673(15) -0.0671(18) 0.1175(10) 0.073(6) Uani 0.267(16) 1 d D U P A 2
H21D H 0.093010 -0.088847 0.096677 0.110 Uiso 0.267(16) 1 calc R U P A 2
H21E H 0.014819 -0.091674 0.092977 0.110 Uiso 0.267(16) 1 calc R U P A 2
H21F H 0.087193 -0.017791 0.124913 0.110 Uiso 0.267(16) 1 calc R U P A 2
C22 C 0.3222(3) 0.1492(3) 0.2920(2) 0.0402(11) Uani 1 1 d . . . . .
H22A H 0.367213 0.164790 0.325654 0.048 Uiso 1 1 calc R U . . .
H22B H 0.292574 0.170675 0.307811 0.048 Uiso 1 1 calc R U . . .
C23 C 0.4116(2) 0.1865(2) 0.2419(2) 0.0323(9) Uani 1 1 d . . . . .
C24 C 0.3433(3) 0.1744(2) 0.2469(2) 0.0363(10) Uani 1 1 d . . . . .
C25 C 0.2947(3) 0.1852(3) 0.2102(2) 0.0380(10) Uani 1 1 d . . . . .
H25 H 0.248073 0.175695 0.213248 0.046 Uiso 1 1 calc R U . . .
C26 C 0.3109(3) 0.2094(2) 0.1687(2) 0.0376(10) Uani 1 1 d . . . . .
C27 C 0.3804(3) 0.2224(2) 0.1659(2) 0.0365(10) Uani 1 1 d . . . . .
H27 H 0.393270 0.238915 0.138124 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4307(2) 0.2124(2) 0.2015(2) 0.0335(9) Uani 1 1 d . . . . .
C29 C 0.2577(3) 0.2238(3) 0.1301(2) 0.0433(11) Uani 1 1 d . . . . .
C30 C 0.1785(3) 0.1789(3) 0.1204(2) 0.0463(12) Uani 1 1 d . . . . .
H30A H 0.145238 0.183661 0.090672 0.069 Uiso 1 1 calc R U . . .
H30B H 0.170819 0.194334 0.157898 0.069 Uiso 1 1 calc R U . . .
H30C H 0.168404 0.129690 0.106397 0.069 Uiso 1 1 calc R U . . .
C31 C 0.2772(3) 0.3013(3) 0.1612(3) 0.0604(16) Uani 1 1 d . . . . .
H31A H 0.242626 0.311274 0.137696 0.091 Uiso 1 1 calc R U . . .
H31B H 0.327177 0.330208 0.165348 0.091 Uiso 1 1 calc R U . . .
H31C H 0.274376 0.312208 0.200660 0.091 Uiso 1 1 calc R U . . .
C32 C 0.2634(3) 0.2072(4) 0.0687(3) 0.0597(16) Uani 1 1 d . . . . .
H32A H 0.259208 0.159977 0.051536 0.090 Uiso 1 1 calc R U . . .
H32B H 0.310881 0.241398 0.072813 0.090 Uiso 1 1 calc R U . . .
H32C H 0.223747 0.209524 0.042608 0.090 Uiso 1 1 calc R U . . .
C33 C 0.5084(2) 0.2320(2) 0.2014(2) 0.0343(10) Uani 1 1 d . . . . .
H33A H 0.540561 0.281989 0.229438 0.041 Uiso 1 1 calc R U . . .
H33B H 0.527411 0.203850 0.215874 0.041 Uiso 1 1 calc R U . . .
C34 C 0.5114(2) 0.1589(2) 0.1043(2) 0.0332(9) Uani 1 1 d . . . . .
C35 C 0.5125(2) 0.2206(3) 0.1412(2) 0.0374(10) Uani 1 1 d . . . . .
C36 C 0.5209(3) 0.2731(3) 0.1220(2) 0.0428(11) Uani 1 1 d . . . . .
H36 H 0.522919 0.315495 0.147398 0.051 Uiso 1 1 calc R U . . .
C37 C 0.5263(3) 0.2658(3) 0.0675(3) 0.0468(12) Uani 1 1 d . . . . .
C38 C 0.5255(3) 0.2039(3) 0.0323(2) 0.0420(11) Uani 1 1 d . . . . .
H38 H 0.529028 0.197686 -0.005261 0.050 Uiso 1 1 calc R U . . .
C39 C 0.5198(2) 0.1509(2) 0.0499(2) 0.0358(10) Uani 1 1 d . . . . .
C40 C 0.5358(4) 0.3258(3) 0.0491(3) 0.0636(16) Uani 1 1 d . U . . .
C41 C 0.4683(6) 0.3399(6) 0.0492(6) 0.119(3) Uani 1 1 d . U . . .
H41A H 0.474653 0.380426 0.041014 0.179 Uiso 1 1 calc R U . . .
H41B H 0.464268 0.349442 0.088178 0.179 Uiso 1 1 calc R U . . .
H41C H 0.423575 0.298599 0.018570 0.179 Uiso 1 1 calc R U . . .
C42 C 0.5341(8) 0.3071(5) -0.0123(4) 0.129(4) Uani 1 1 d . U . . .
H42A H 0.537362 0.345928 -0.022300 0.194 Uiso 1 1 calc R U . . .
H42B H 0.488140 0.265017 -0.039921 0.194 Uiso 1 1 calc R U . . .
H42C H 0.575736 0.297870 -0.015304 0.194 Uiso 1 1 calc R U . . .
C43 C 0.6040(5) 0.3916(4) 0.0947(4) 0.107(3) Uani 1 1 d . U . . .
H43A H 0.647531 0.385229 0.093222 0.161 Uiso 1 1 calc R U . . .
H43B H 0.602397 0.400956 0.134399 0.161 Uiso 1 1 calc R U . . .
H43C H 0.606450 0.431216 0.086208 0.161 Uiso 1 1 calc R U . . .
C44 C 0.5295(2) 0.0896(2) 0.0137(2) 0.0367(10) Uani 1 1 d . . . . .
H44A H 0.506833 0.075685 -0.029139 0.044 Uiso 1 1 calc R U . . .
H44B H 0.505237 0.049029 0.021628 0.044 Uiso 1 1 calc R U . . .
C45 C 0.6499(2) 0.1053(2) 0.07885(19) 0.0311(9) Uani 1 1 d . . . . .
C46 C 0.6114(2) 0.1115(2) 0.03111(19) 0.0336(9) Uani 1 1 d . . . . .
C47 C 0.6505(3) 0.1466(3) 0.0035(2) 0.0388(11) Uani 1 1 d . . . . .
H47 H 0.624225 0.148506 -0.030490 0.047 Uiso 1 1 calc R U . . .
C48 C 0.7273(3) 0.1791(2) 0.0245(2) 0.0369(10) Uani 1 1 d . . . . .
C49 C 0.7637(3) 0.1757(2) 0.0745(2) 0.0355(10) Uani 1 1 d . . . . .
H49 H 0.815877 0.199546 0.090694 0.043 Uiso 1 1 calc R U . . .
C50 C 0.7274(2) 0.1388(2) 0.1023(2) 0.0322(9) Uani 1 1 d . . . . .
C51 C 0.7685(3) 0.2188(3) -0.0059(2) 0.0456(12) Uani 1 1 d . . . . .
C52 C 0.7585(4) 0.2855(3) 0.0063(3) 0.0692(18) Uani 1 1 d . . . . .
H52A H 0.781992 0.310269 -0.014632 0.104 Uiso 1 1 calc R U . . .
H52B H 0.781004 0.316223 0.049081 0.104 Uiso 1 1 calc R U . . .
H52C H 0.705973 0.272432 -0.007719 0.104 Uiso 1 1 calc R U . . .
C53 C 0.7381(4) 0.1738(4) -0.0722(3) 0.0644(18) Uani 1 1 d . . . . .
H53A H 0.748195 0.133497 -0.080193 0.097 Uiso 1 1 calc R U . . .
H53B H 0.761366 0.201538 -0.091317 0.097 Uiso 1 1 calc R U . . .
H53C H 0.684944 0.157312 -0.087922 0.097 Uiso 1 1 calc R U . . .
C54 C 0.8513(3) 0.2419(4) 0.0186(3) 0.0631(17) Uani 1 1 d . . . . .
H54A H 0.859335 0.200493 0.011833 0.095 Uiso 1 1 calc R U . . .
H54B H 0.871965 0.272663 0.061238 0.095 Uiso 1 1 calc R U . . .
H54C H 0.875453 0.267195 -0.001808 0.095 Uiso 1 1 calc R U . . .
C55 C 0.7700(2) 0.1400(2) 0.15755(19) 0.0316(9) Uani 1 1 d . . . . .
H55A H 0.736759 0.127656 0.178706 0.038 Uiso 1 1 calc R U . . .
H55B H 0.809093 0.188540 0.183601 0.038 Uiso 1 1 calc R U . . .
C56 C 0.8119(2) 0.0601(3) 0.1872(2) 0.0347(10) Uani 1 1 d . . . . .
C57 C 0.8052(2) 0.0913(2) 0.1487(2) 0.0330(9) Uani 1 1 d . . . . .
C58 C 0.8359(2) 0.0795(3) 0.1055(2) 0.0368(10) Uani 1 1 d . . . . .
H58 H 0.831548 0.100101 0.078933 0.044 Uiso 1 1 calc R U . . .
C59 C 0.8727(3) 0.0388(3) 0.0999(2) 0.0400(11) Uani 1 1 d . . . . .
C60 C 0.8786(3) 0.0098(3) 0.1397(2) 0.0427(11) Uani 1 1 d . . . . .
H60 H 0.903574 -0.018128 0.136676 0.051 Uiso 1 1 calc R U . . .
C61 C 0.8493(3) 0.0202(3) 0.1841(2) 0.0395(11) Uani 1 1 d . . . . .
C62 C 0.9088(3) 0.0311(3) 0.0535(3) 0.0483(13) Uani 1 1 d . . . . .
C63 C 0.8550(4) 0.0132(4) -0.0073(3) 0.0647(17) Uani 1 1 d . . . . .
H63A H 0.841923 0.051300 -0.003812 0.097 Uiso 1 1 calc R U . . .
H63B H 0.810499 -0.030424 -0.020221 0.097 Uiso 1 1 calc R U . . .
H63C H 0.878357 0.007295 -0.036613 0.097 Uiso 1 1 calc R U . . .
C64 C 0.9747(4) 0.1007(4) 0.0735(4) 0.086(3) Uani 1 1 d . . . . .
H64A H 0.960461 0.138410 0.084481 0.129 Uiso 1 1 calc R U . . .
H64B H 0.992457 0.099889 0.041014 0.129 Uiso 1 1 calc R U . . .
H64C H 1.013698 0.108959 0.107877 0.129 Uiso 1 1 calc R U . . .
C65 C 0.9309(4) -0.0279(4) 0.0441(3) 0.0683(18) Uani 1 1 d . . . . .
H65A H 0.947172 -0.035401 0.010472 0.102 Uiso 1 1 calc R U . . .
H65B H 0.888659 -0.071141 0.035772 0.102 Uiso 1 1 calc R U . . .
H65C H 0.971000 -0.014917 0.079988 0.102 Uiso 1 1 calc R U . . .
C66 C 0.8578(3) -0.0135(3) 0.2255(2) 0.0432(11) Uani 1 1 d . . . . .
H66A H 0.858218 0.015421 0.264099 0.052 Uiso 1 1 calc R U . . .
H66B H 0.905437 -0.014726 0.232730 0.052 Uiso 1 1 calc R U . . .
C67 C 0.7305(3) -0.0983(3) 0.2097(2) 0.0420(11) Uani 1 1 d . . . . .
C68 C 0.7966(3) -0.0874(3) 0.2007(2) 0.0416(11) Uani 1 1 d . . . . .
C69 C 0.8013(3) -0.1458(3) 0.1656(2) 0.0453(12) Uani 1 1 d . . . . .
H69 H 0.845268 -0.139187 0.158279 0.054 Uiso 1 1 calc R U . . .
C70 C 0.7441(3) -0.2137(3) 0.1406(2) 0.0461(12) Uani 1 1 d . . . . .
C71 C 0.6792(3) -0.2211(3) 0.1504(3) 0.0491(13) Uani 1 1 d . . . . .
H71 H 0.639037 -0.266693 0.133386 0.059 Uiso 1 1 calc R U . . .
C72 C 0.6717(3) -0.1640(3) 0.1843(3) 0.0462(12) Uani 1 1 d . . . . .
C73 C 0.7518(4) -0.2773(3) 0.1031(3) 0.0566(14) Uani 1 1 d . U . . .
C74 C 0.7527(8) -0.2751(6) 0.0452(4) 0.135(4) Uani 1 1 d . U . . .
H74A H 0.744865 -0.320580 0.017060 0.203 Uiso 1 1 calc R U . . .
H74B H 0.800233 -0.238499 0.051973 0.203 Uiso 1 1 calc R U . . .
H74C H 0.713498 -0.264736 0.028911 0.203 Uiso 1 1 calc R U . . .
C75 C 0.8223(5) -0.2764(5) 0.1354(5) 0.103(3) Uani 1 1 d . U . . .
H75A H 0.820340 -0.280885 0.171867 0.155 Uiso 1 1 calc R U . . .
H75B H 0.864390 -0.232086 0.145560 0.155 Uiso 1 1 calc R U . . .
H75C H 0.827620 -0.315558 0.109667 0.155 Uiso 1 1 calc R U . . .
C76 C 0.6900(6) -0.3459(4) 0.0893(5) 0.113(3) Uani 1 1 d . U . . .
H76A H 0.643120 -0.347691 0.070330 0.169 Uiso 1 1 calc R U . . .
H76B H 0.691190 -0.350566 0.126112 0.169 Uiso 1 1 calc R U . . .
H76C H 0.695203 -0.384363 0.062325 0.169 Uiso 1 1 calc R U . . .
C77 C 0.5998(3) -0.1719(3) 0.1921(3) 0.0560(15) Uani 1 1 d . . . . .
H77A H 0.577539 -0.152211 0.168714 0.067 Uiso 1 1 calc R U . . .
H77B H 0.565802 -0.222481 0.175340 0.067 Uiso 1 1 calc R U . . .
C78 C 0.6031(3) -0.0735(3) 0.2775(3) 0.0432(12) Uani 1 1 d . . . . .
C79 C 0.6062(3) -0.1368(3) 0.2558(3) 0.0549(15) Uani 1 1 d . . . . .
C80 C 0.6155(4) -0.1674(4) 0.2941(4) 0.074(2) Uani 1 1 d . . . . .
H80 H 0.616154 -0.211289 0.279405 0.089 Uiso 1 1 calc R U . . .
C81 C 0.6238(5) -0.1353(5) 0.3540(4) 0.080(2) Uani 1 1 d . . . . .
C82 C 0.6160(4) -0.0751(4) 0.3722(3) 0.067(2) Uani 1 1 d . . . . .
H82 H 0.619492 -0.053612 0.411898 0.081 Uiso 1 1 calc R U . . .
C83 C 0.6033(3) -0.0441(3) 0.3348(3) 0.0480(13) Uani 1 1 d . . . . .
C84 C 0.6385(5) -0.1669(5) 0.3981(4) 0.087(2) Uani 1 1 d . U . . .
C85 C 0.5676(9) -0.2317(9) 0.3779(10) 0.112(4) Uani 0.653(12) 1 d . U P B 1
H85A H 0.528172 -0.218566 0.379927 0.168 Uiso 0.653(12) 1 calc R U P B 1
H85B H 0.555581 -0.263930 0.336925 0.168 Uiso 0.653(12) 1 calc R U P B 1
H85C H 0.573037 -0.254671 0.403776 0.168 Uiso 0.653(12) 1 calc R U P B 1
C86 C 0.6633(9) -0.1127(8) 0.4663(6) 0.095(3) Uani 0.653(12) 1 d . U P B 1
H86A H 0.709517 -0.071423 0.477593 0.143 Uiso 0.653(12) 1 calc R U P B 1
H86B H 0.625261 -0.098224 0.470678 0.143 Uiso 0.653(12) 1 calc R U P B 1
H86C H 0.670319 -0.135554 0.491986 0.143 Uiso 0.653(12) 1 calc R U P B 1
C87 C 0.7027(8) -0.1847(8) 0.3957(7) 0.087(4) Uani 0.653(12) 1 d . U P B 1
H87A H 0.747896 -0.141584 0.409039 0.130 Uiso 0.653(12) 1 calc R U P B 1
H87B H 0.709225 -0.207348 0.421715 0.130 Uiso 0.653(12) 1 calc R U P B 1
H87C H 0.691769 -0.216607 0.354864 0.130 Uiso 0.653(12) 1 calc R U P B 1
C85X C 0.5710(15) -0.1925(17) 0.4116(13) 0.090(5) Uani 0.347(12) 1 d . U P B 2
H85D H 0.528964 -0.226724 0.374544 0.134 Uiso 0.347(12) 1 calc R U P B 2
H85E H 0.577468 -0.214798 0.437864 0.134 Uiso 0.347(12) 1 calc R U P B 2
H85F H 0.562124 -0.152934 0.431147 0.134 Uiso 0.347(12) 1 calc R U P B 2
C86X C 0.708(2) -0.115(2) 0.4478(17) 0.132(9) Uani 0.347(12) 1 d . U P B 2
H86D H 0.747700 -0.102794 0.432540 0.198 Uiso 0.347(12) 1 calc R U P B 2
H86E H 0.704043 -0.072588 0.468622 0.198 Uiso 0.347(12) 1 calc R U P B 2
H86F H 0.719387 -0.134452 0.475340 0.198 Uiso 0.347(12) 1 calc R U P B 2
C87X C 0.6349(18) -0.2424(15) 0.3574(13) 0.096(6) Uani 0.347(12) 1 d . U P B 2
H87D H 0.586204 -0.272798 0.325819 0.145 Uiso 0.347(12) 1 calc R U P B 2
H87E H 0.672331 -0.233827 0.339811 0.145 Uiso 0.347(12) 1 calc R U P B 2
H87F H 0.643896 -0.265294 0.382671 0.145 Uiso 0.347(12) 1 calc R U P B 2
C88 C 0.5845(3) 0.0151(3) 0.3559(2) 0.0380(10) Uani 1 1 d . . . . .
H88A H 0.594904 0.043255 0.333460 0.046 Uiso 1 1 calc R U . . .
H88B H 0.614061 0.046003 0.398588 0.046 Uiso 1 1 calc R U . . .
N1 N 0.3899(2) 0.0402(2) 0.17658(18) 0.0336(8) Uani 1 1 d . . . . .
C89 C 0.3647(3) 0.0272(3) 0.1278(2) 0.0388(11) Uani 1 1 d . . . . .
C90 C 0.3351(3) 0.0117(3) 0.0658(3) 0.0562(15) Uani 1 1 d . . . . .
H90A H 0.327237 0.050709 0.062767 0.084 Uiso 1 1 calc R U . . .
H90B H 0.288312 -0.031248 0.045688 0.084 Uiso 1 1 calc R U . . .
H90C H 0.369817 0.005293 0.047137 0.084 Uiso 1 1 calc R U . . .
N2 N 0.65029(19) 0.19525(19) 0.19971(16) 0.0308(8) Uani 1 1 d . . . . .
C91 C 0.6759(2) 0.2365(2) 0.1842(2) 0.0328(9) Uani 1 1 d . . . . .
C92 C 0.7090(3) 0.2883(3) 0.1637(2) 0.0406(11) Uani 1 1 d . . . . .
H92A H 0.690000 0.266412 0.120160 0.061 Uiso 1 1 calc R U . . .
H92B H 0.762416 0.306434 0.178917 0.061 Uiso 1 1 calc R U . . .
H92C H 0.696843 0.326960 0.178106 0.061 Uiso 1 1 calc R U . . .
N3 N 0.6519(2) -0.0456(2) 0.14097(18) 0.0361(8) Uani 1 1 d . . . . .
C93 C 0.6602(3) -0.0726(3) 0.0995(2) 0.0406(11) Uani 1 1 d . . . . .
C94 C 0.6750(3) -0.1077(3) 0.0476(3) 0.0586(16) Uani 1 1 d . . . . .
H94A H 0.713928 -0.072741 0.042743 0.088 Uiso 1 1 calc R U . . .
H94B H 0.630251 -0.132055 0.011935 0.088 Uiso 1 1 calc R U . . .
H94C H 0.690587 -0.141709 0.053487 0.088 Uiso 1 1 calc R U . . .
Li1 Li 0.5015(4) -0.0511(4) 0.1969(4) 0.0371(17) Uani 1 1 d . . . . .
N4 N 0.4374(3) -0.1563(2) 0.1630(2) 0.0518(11) Uani 1 1 d . . . . .
C183 C 0.4103(4) -0.2157(4) 0.1426(4) 0.080(2) Uani 1 1 d . . . . .
C184 C 0.3751(6) -0.2944(5) 0.1170(6) 0.125(4) Uani 1 1 d . . . . .
H18A H 0.403870 -0.308491 0.141322 0.188 Uiso 1 1 calc R U . . .
H18B H 0.373290 -0.313933 0.076307 0.188 Uiso 1 1 calc R U . . .
H18C H 0.325070 -0.312165 0.116923 0.188 Uiso 1 1 calc R U . . .
W3 W -0.00094(2) 0.32734(2) 0.24261(2) 0.03474(6) Uani 1 1 d . . . . .
W4 W -0.15434(2) 0.47623(2) 0.23334(2) 0.03949(7) Uani 1 1 d . . . . .
Nb2 Nb -0.08384(2) 0.41261(2) 0.33940(2) 0.03664(9) Uani 1 1 d . . . . .
O14 O 0.04251(18) 0.42580(17) 0.24948(14) 0.0372(7) Uani 1 1 d . . . . .
O15 O 0.09053(18) 0.33159(17) 0.23732(14) 0.0404(8) Uani 1 1 d . . . . .
O16 O -0.01760(18) 0.24648(17) 0.25707(15) 0.0411(8) Uani 1 1 d . . . . .
O17 O -0.05239(17) 0.37815(19) 0.39456(14) 0.0415(8) Uani 1 1 d . . . . .
O18 O -0.13765(19) 0.44706(18) 0.38496(15) 0.0440(8) Uani 1 1 d . . . . .
O19 O -0.2486(2) 0.46072(18) 0.23873(17) 0.0476(8) Uani 1 1 d . . . . .
O20 O -0.1482(2) 0.55880(19) 0.22506(17) 0.0511(9) Uani 1 1 d . . . . .
O21 O -0.04651(19) 0.51555(17) 0.24528(14) 0.0406(8) Uani 1 1 d . . . . .
O22 O -0.05170(18) 0.28560(17) 0.16902(15) 0.0404(8) Uani 1 1 d . . . . .
O23 O -0.06263(18) 0.34941(17) 0.27551(14) 0.0385(7) Uani 1 1 d . . . . .
O24 O -0.00419(19) 0.48899(18) 0.36081(14) 0.0436(8) Uani 1 1 d . . . . .
O25 O -0.13999(18) 0.42304(17) 0.27030(14) 0.0404(8) Uani 1 1 d . . . . .
O26 O -0.18757(19) 0.42067(18) 0.16008(16) 0.0448(8) Uani 1 1 d . . . . .
C95 C 0.0853(3) 0.4439(2) 0.2170(2) 0.0375(11) Uani 1 1 d . . . . .
C96 C 0.0534(3) 0.4444(3) 0.1639(2) 0.0410(11) Uani 1 1 d . . . . .
C97 C 0.0973(3) 0.4596(3) 0.1310(2) 0.0484(13) Uani 1 1 d . . . . .
H97 H 0.075188 0.456846 0.093347 0.058 Uiso 1 1 calc R U . . .
C98 C 0.1719(3) 0.4784(3) 0.1514(3) 0.0506(13) Uani 1 1 d . . . . .
C99 C 0.2020(3) 0.4812(3) 0.2065(2) 0.0457(12) Uani 1 1 d . . . . .
H99 H 0.252980 0.494850 0.221786 0.055 Uiso 1 1 calc R U . . .
C100 C 0.1609(3) 0.4649(3) 0.2400(2) 0.0400(11) Uani 1 1 d . . . . .
C101 C 0.2175(4) 0.4950(4) 0.1137(3) 0.0617(16) Uani 1 1 d . . . . .
C102 C 0.1967(5) 0.5398(4) 0.0862(4) 0.081(2) Uani 1 1 d . . . . .
H10D H 0.226672 0.550703 0.062835 0.121 Uiso 1 1 calc R U . . .
H10E H 0.205489 0.583455 0.117843 0.121 Uiso 1 1 calc R U . . .
H10F H 0.144673 0.513706 0.060268 0.121 Uiso 1 1 calc R U . . .
C103 C 0.2985(4) 0.5394(6) 0.1514(4) 0.105(3) Uani 1 1 d . . . . .
H10G H 0.317631 0.511230 0.165081 0.158 Uiso 1 1 calc R U . . .
H10H H 0.305538 0.579648 0.185714 0.158 Uiso 1 1 calc R U . . .
H10I H 0.324853 0.555973 0.127667 0.158 Uiso 1 1 calc R U . . .
C104 C 0.2014(6) 0.4277(4) 0.0646(4) 0.102(3) Uani 1 1 d . . . . .
H10J H 0.217243 0.399885 0.081381 0.153 Uiso 1 1 calc R U . . .
H10K H 0.227908 0.437886 0.038862 0.153 Uiso 1 1 calc R U . . .
H10L H 0.148561 0.401314 0.041250 0.153 Uiso 1 1 calc R U . . .
C105 C 0.1993(3) 0.4732(2) 0.3007(2) 0.0400(11) Uani 1 1 d . . . . .
H10M H 0.246361 0.516846 0.320373 0.048 Uiso 1 1 calc R U . . .
H10N H 0.168720 0.478832 0.324615 0.048 Uiso 1 1 calc R U . . .
C106 C 0.1582(2) 0.3441(3) 0.2710(2) 0.0354(10) Uani 1 1 d . . . . .
C107 C 0.2150(3) 0.4134(3) 0.3011(2) 0.0380(10) Uani 1 1 d . . . . .
C108 C 0.2835(3) 0.4249(3) 0.3332(2) 0.0432(11) Uani 1 1 d . . . . .
H108 H 0.322685 0.471239 0.352532 0.052 Uiso 1 1 calc R U . . .
C109 C 0.2975(3) 0.3707(3) 0.3382(2) 0.0466(12) Uani 1 1 d . . . . .
C110 C 0.2384(3) 0.3034(3) 0.3087(2) 0.0453(12) Uani 1 1 d . . . . .
H110 H 0.246303 0.265721 0.311603 0.054 Uiso 1 1 calc R U . . .
C111 C 0.1689(3) 0.2890(3) 0.2754(2) 0.0407(11) Uani 1 1 d . . . . .
C112 C 0.3749(3) 0.3846(3) 0.3719(3) 0.0562(15) Uani 1 1 d . . . . .
C113 C 0.4191(3) 0.4590(3) 0.4227(3) 0.0574(15) Uani 1 1 d . . . . .
H11C H 0.427202 0.493206 0.406138 0.086 Uiso 1 1 calc R U . . .
H11D H 0.466468 0.464940 0.445672 0.086 Uiso 1 1 calc R U . . .
H11E H 0.391654 0.466542 0.448587 0.086 Uiso 1 1 calc R U . . .
C114 C 0.4156(4) 0.3775(5) 0.3280(3) 0.081(2) Uani 1 1 d . . . . .
H11F H 0.387417 0.330811 0.294388 0.121 Uiso 1 1 calc R U . . .
H11G H 0.464373 0.383924 0.348398 0.121 Uiso 1 1 calc R U . . .
H11H H 0.420522 0.413229 0.313504 0.121 Uiso 1 1 calc R U . . .
C115 C 0.3728(4) 0.3328(4) 0.3984(3) 0.078(2) Uani 1 1 d . . . . .
H11I H 0.342785 0.333702 0.422852 0.118 Uiso 1 1 calc R U . . .
H11J H 0.422798 0.346041 0.422997 0.118 Uiso 1 1 calc R U . . .
H11K H 0.351464 0.285452 0.366264 0.118 Uiso 1 1 calc R U . . .
C116 C 0.1037(3) 0.2164(3) 0.2477(2) 0.0448(12) Uani 1 1 d . . . . .
H11L H 0.067595 0.210204 0.211908 0.054 Uiso 1 1 calc R U . . .
H11M H 0.120483 0.180309 0.235268 0.054 Uiso 1 1 calc R U . . .
C117 C 0.0104(3) 0.2247(3) 0.2955(2) 0.0415(11) Uani 1 1 d . . . . .
C118 C 0.0673(3) 0.2066(3) 0.2913(2) 0.0452(12) Uani 1 1 d . . . . .
C119 C 0.0914(3) 0.1812(3) 0.3295(3) 0.0519(13) Uani 1 1 d . . . . .
H119 H 0.129124 0.168023 0.326085 0.062 Uiso 1 1 calc R U . . .
C120 C 0.0628(3) 0.1740(3) 0.3729(3) 0.0528(13) Uani 1 1 d . . . . .
C121 C 0.0073(3) 0.1939(3) 0.3762(3) 0.0493(13) Uani 1 1 d . . . . .
H121 H -0.012280 0.190578 0.405892 0.059 Uiso 1 1 calc R U . . .
C122 C -0.0204(3) 0.2180(3) 0.3385(2) 0.0411(11) Uani 1 1 d . . . . .
C123 C 0.0887(4) 0.1436(4) 0.4137(3) 0.0653(15) Uani 1 1 d D U . . .
C124 C 0.1650(7) 0.1471(8) 0.4148(6) 0.081(3) Uani 0.685(15) 1 d . U P C 1
H12A H 0.185372 0.136600 0.446741 0.121 Uiso 0.685(15) 1 calc R U P C 1
H12B H 0.198660 0.194261 0.421804 0.121 Uiso 0.685(15) 1 calc R U P C 1
H12C H 0.158740 0.112771 0.376659 0.121 Uiso 0.685(15) 1 calc R U P C 1
C125 C 0.0347(9) 0.0714(8) 0.3917(9) 0.112(5) Uani 0.685(15) 1 d . U P C 1
H12D H -0.010090 0.070041 0.398213 0.168 Uiso 0.685(15) 1 calc R U P C 1
H12E H 0.054391 0.049012 0.413006 0.168 Uiso 0.685(15) 1 calc R U P C 1
H12F H 0.023231 0.046346 0.349192 0.168 Uiso 0.685(15) 1 calc R U P C 1
C126 C 0.1038(9) 0.1928(9) 0.4786(6) 0.085(4) Uani 0.685(15) 1 d . U P C 1
H12G H 0.057162 0.188444 0.482723 0.128 Uiso 0.685(15) 1 calc R U P C 1
H12H H 0.135188 0.241414 0.487583 0.128 Uiso 0.685(15) 1 calc R U P C 1
H12I H 0.128443 0.179333 0.506242 0.128 Uiso 0.685(15) 1 calc R U P C 1
C24X C 0.1162(17) 0.0914(17) 0.3854(14) 0.082(5) Uani 0.315(15) 1 d . U P C 2
H24A H 0.161109 0.116170 0.379722 0.123 Uiso 0.315(15) 1 calc R U P C 2
H24B H 0.078448 0.054754 0.346926 0.123 Uiso 0.315(15) 1 calc R U P C 2
H24C H 0.126692 0.070013 0.411637 0.123 Uiso 0.315(15) 1 calc R U P C 2
C25X C 0.0225(10) 0.0943(11) 0.4242(11) 0.055(4) Uani 0.315(15) 1 d D U P C 2
H25A H 0.038891 0.068712 0.443611 0.083 Uiso 0.315(15) 1 calc R U P C 2
H25B H -0.017785 0.060946 0.386018 0.083 Uiso 0.315(15) 1 calc R U P C 2
H25C H 0.005530 0.122884 0.449649 0.083 Uiso 0.315(15) 1 calc R U P C 2
C26X C 0.1396(19) 0.2006(14) 0.4735(10) 0.092(7) Uani 0.315(15) 1 d D U P C 2
H26A H 0.180698 0.234776 0.469890 0.138 Uiso 0.315(15) 1 calc R U P C 2
H26B H 0.158284 0.180812 0.498163 0.138 Uiso 0.315(15) 1 calc R U P C 2
H26C H 0.113375 0.223874 0.491960 0.138 Uiso 0.315(15) 1 calc R U P C 2
C127 C -0.0849(3) 0.2335(3) 0.3392(2) 0.0415(11) Uani 1 1 d . . . . .
H12J H -0.130527 0.188690 0.315465 0.050 Uiso 1 1 calc R U . . .
H12K H -0.084824 0.263583 0.318553 0.050 Uiso 1 1 calc R U . . .
C128 C -0.0753(3) 0.3385(3) 0.4231(2) 0.0405(11) Uani 1 1 d . . . . .
C129 C -0.0884(3) 0.2688(3) 0.3993(2) 0.0434(12) Uani 1 1 d . . . . .
C130 C -0.1128(3) 0.2294(3) 0.4297(2) 0.0491(13) Uani 1 1 d . . . . .
H130 H -0.123915 0.181328 0.413689 0.059 Uiso 1 1 calc R U . . .
C131 C -0.1211(3) 0.2597(4) 0.4834(2) 0.0510(15) Uani 1 1 d . . . . .
C132 C -0.1095(3) 0.3277(3) 0.5045(2) 0.0488(13) Uani 1 1 d . . . . .
H132 H -0.115795 0.347816 0.540536 0.059 Uiso 1 1 calc R U . . .
C133 C -0.0886(3) 0.3681(3) 0.4747(2) 0.0479(13) Uani 1 1 d . . . . .
C134 C -0.1471(3) 0.2123(4) 0.5146(3) 0.0571(15) Uani 1 1 d . . . . .
C135 C -0.0887(5) 0.1896(5) 0.5324(4) 0.081(2) Uani 1 1 d . . . . .
H13A H -0.097410 0.170634 0.560938 0.121 Uiso 1 1 calc R U . . .
H13B H -0.039985 0.230056 0.550517 0.121 Uiso 1 1 calc R U . . .
H13C H -0.091418 0.153405 0.497030 0.121 Uiso 1 1 calc R U . . .
C136 C -0.2220(4) 0.1498(4) 0.4733(3) 0.0632(17) Uani 1 1 d . . . . .
H13D H -0.219056 0.124699 0.435441 0.095 Uiso 1 1 calc R U . . .
H13E H -0.258547 0.166561 0.466132 0.095 Uiso 1 1 calc R U . . .
H13F H -0.236290 0.118139 0.491741 0.095 Uiso 1 1 calc R U . . .
C137 C -0.1540(4) 0.2529(4) 0.5723(3) 0.0663(18) Uani 1 1 d . . . . .
H13G H -0.166014 0.223149 0.592794 0.099 Uiso 1 1 calc R U . . .
H13H H -0.192952 0.266289 0.562938 0.099 Uiso 1 1 calc R U . . .
H13I H -0.107346 0.295119 0.598085 0.099 Uiso 1 1 calc R U . . .
C138 C -0.0917(3) 0.4373(3) 0.4934(2) 0.0489(13) Uani 1 1 d . . . . .
H13J H -0.077903 0.460194 0.537008 0.059 Uiso 1 1 calc R U . . .
H13K H -0.057085 0.469155 0.482325 0.059 Uiso 1 1 calc R U . . .
C139 C -0.1900(3) 0.4238(2) 0.4075(2) 0.0407(11) Uani 1 1 d . . . . .
C140 C -0.1691(3) 0.4220(3) 0.4621(2) 0.0438(12) Uani 1 1 d . . . . .
C141 C -0.2234(3) 0.3981(3) 0.4843(2) 0.0449(12) Uani 1 1 d . . . . .
H141 H -0.209116 0.398344 0.522118 0.054 Uiso 1 1 calc R U . . .
C142 C -0.2973(3) 0.3741(3) 0.4533(2) 0.0430(12) Uani 1 1 d . . . . .
C143 C -0.3161(3) 0.3748(2) 0.3986(2) 0.0417(11) Uani 1 1 d . . . . .
H143 H -0.366405 0.357392 0.376020 0.050 Uiso 1 1 calc R U . . .
C144 C -0.2634(3) 0.4002(2) 0.3751(2) 0.0395(11) Uani 1 1 d . . . . .
C145 C -0.3541(3) 0.3468(3) 0.4801(2) 0.0474(13) Uani 1 1 d . . . . .
C146 C -0.3510(3) 0.2853(3) 0.4905(3) 0.0551(14) Uani 1 1 d . . . . .
H14A H -0.360070 0.248010 0.452899 0.083 Uiso 1 1 calc R U . . .
H14B H -0.388463 0.267416 0.506221 0.083 Uiso 1 1 calc R U . . .
H14C H -0.302337 0.300957 0.519121 0.083 Uiso 1 1 calc R U . . .
C147 C -0.4327(3) 0.3218(4) 0.4391(3) 0.0626(16) Uani 1 1 d . . . . .
H14D H -0.444838 0.283525 0.401011 0.094 Uiso 1 1 calc R U . . .
H14E H -0.436363 0.360844 0.432380 0.094 Uiso 1 1 calc R U . . .
H14F H -0.467159 0.305255 0.457651 0.094 Uiso 1 1 calc R U . . .
C148 C -0.3364(4) 0.4067(3) 0.5391(3) 0.071(2) Uani 1 1 d . . . . .
H14G H -0.373255 0.391008 0.555998 0.107 Uiso 1 1 calc R U . . .
H14H H -0.336773 0.446687 0.532340 0.107 Uiso 1 1 calc R U . . .
H14I H -0.287710 0.420916 0.566832 0.107 Uiso 1 1 calc R U . . .
C149 C -0.2861(3) 0.4007(3) 0.3155(2) 0.0419(11) Uani 1 1 d . . . . .
H14J H -0.334109 0.359148 0.289411 0.050 Uiso 1 1 calc R U . . .
H14K H -0.249863 0.396195 0.297430 0.050 Uiso 1 1 calc R U . . .
C150 C -0.2762(3) 0.4916(3) 0.2775(3) 0.0508(13) Uani 1 1 d . . . . .
C151 C -0.2926(3) 0.4655(3) 0.3176(3) 0.0481(13) Uani 1 1 d . . . . .
C152 C -0.3180(4) 0.4986(3) 0.3584(3) 0.0613(16) Uani 1 1 d . . . . .
H152 H -0.328401 0.481276 0.386293 0.074 Uiso 1 1 calc R U . . .
C153 C -0.3285(5) 0.5561(4) 0.3593(4) 0.076(2) Uani 1 1 d . . . . .
C154 C -0.3142(4) 0.5788(4) 0.3169(4) 0.080(2) Uani 1 1 d . . . . .
H154 H -0.322532 0.617013 0.315957 0.096 Uiso 1 1 calc R U . . .
C155 C -0.2883(4) 0.5478(3) 0.2758(3) 0.0631(17) Uani 1 1 d . . . . .
C156 C -0.3559(6) 0.5922(4) 0.4054(5) 0.096(3) Uani 1 1 d . . . . .
C157 C -0.3050(7) 0.6653(5) 0.4414(6) 0.135(5) Uani 1 1 d . . . . .
H15A H -0.327403 0.688073 0.465543 0.203 Uiso 1 1 calc R U . . .
H15B H -0.292681 0.687825 0.415681 0.203 Uiso 1 1 calc R U . . .
H15C H -0.260194 0.669850 0.467499 0.203 Uiso 1 1 calc R U . . .
C158 C -0.4302(7) 0.5904(7) 0.3700(6) 0.139(5) Uani 1 1 d . . . . .
H15D H -0.447174 0.615173 0.398374 0.209 Uiso 1 1 calc R U . . .
H15E H -0.468027 0.541636 0.345915 0.209 Uiso 1 1 calc R U . . .
H15F H -0.420705 0.613304 0.344022 0.209 Uiso 1 1 calc R U . . .
C159 C -0.3828(6) 0.5516(4) 0.4376(5) 0.110(4) Uani 1 1 d . . . . .
H15G H -0.341644 0.550468 0.463072 0.165 Uiso 1 1 calc R U . . .
H15H H -0.419323 0.503613 0.408980 0.165 Uiso 1 1 calc R U . . .
H15I H -0.405386 0.573643 0.462051 0.165 Uiso 1 1 calc R U . . .
C160 C -0.2726(4) 0.5770(4) 0.2318(4) 0.0677(18) Uani 1 1 d . . . . .
H16A H -0.277040 0.539389 0.195925 0.081 Uiso 1 1 calc R U . . .
H16B H -0.309833 0.592015 0.219565 0.081 Uiso 1 1 calc R U . . .
C161 C -0.1368(3) 0.6256(3) 0.2560(3) 0.0502(13) Uani 1 1 d . . . . .
C162 C -0.1978(4) 0.6378(3) 0.2568(3) 0.0604(16) Uani 1 1 d . . . . .
C163 C -0.1843(5) 0.7071(4) 0.2850(4) 0.074(2) Uani 1 1 d . . . . .
H163 H -0.224848 0.716342 0.286114 0.089 Uiso 1 1 calc R U . . .
C164 C -0.1148(5) 0.7631(4) 0.3113(4) 0.075(2) Uani 1 1 d . . . . .
C165 C -0.0552(4) 0.7481(3) 0.3112(3) 0.0617(17) Uani 1 1 d . . . . .
H165 H -0.006818 0.785746 0.330076 0.074 Uiso 1 1 calc R U . . .
C166 C -0.0648(4) 0.6799(3) 0.2845(2) 0.0513(14) Uani 1 1 d . . . . .
C167 C -0.0996(6) 0.8391(4) 0.3403(4) 0.105(3) Uani 1 1 d D U . . .
C168 C -0.0612(15) 0.8724(9) 0.4043(6) 0.128(6) Uani 0.605(14) 1 d D U P D 1
H16C H -0.065591 0.836393 0.418348 0.192 Uiso 0.605(14) 1 calc R U P D 1
H16D H -0.082732 0.900891 0.423430 0.192 Uiso 0.605(14) 1 calc R U P D 1
H16E H -0.009196 0.902487 0.414184 0.192 Uiso 0.605(14) 1 calc R U P D 1
C169 C -0.1727(12) 0.8433(8) 0.3140(8) 0.108(4) Uani 0.605(14) 1 d . U P D 1
H16F H -0.207375 0.825709 0.332051 0.162 Uiso 0.605(14) 1 calc R U P D 1
H16G H -0.194701 0.814689 0.270917 0.162 Uiso 0.605(14) 1 calc R U P D 1
H16H H -0.161060 0.892113 0.322866 0.162 Uiso 0.605(14) 1 calc R U P D 1
C170 C -0.0575(11) 0.8775(6) 0.3064(7) 0.098(4) Uani 0.605(14) 1 d . U P D 1
H17A H -0.050231 0.925850 0.321356 0.147 Uiso 0.605(14) 1 calc R U P D 1
H17B H -0.086782 0.852447 0.263707 0.147 Uiso 0.605(14) 1 calc R U P D 1
H17C H -0.009701 0.877514 0.313368 0.147 Uiso 0.605(14) 1 calc R U P D 1
C16X C -0.0153(12) 0.8904(12) 0.3790(17) 0.152(8) Uani 0.395(14) 1 d D U P D 2
H16I H 0.012567 0.891605 0.352822 0.228 Uiso 0.395(14) 1 calc R U P D 2
H16J H 0.002557 0.873588 0.406839 0.228 Uiso 0.395(14) 1 calc R U P D 2
H16K H -0.008930 0.937568 0.401148 0.228 Uiso 0.395(14) 1 calc R U P D 2
C16Y C -0.123(2) 0.8484(16) 0.3947(12) 0.154(10) Uani 0.395(14) 1 d D U P D 2
H16L H -0.107536 0.898180 0.418141 0.231 Uiso 0.395(14) 1 calc R U P D 2
H16M H -0.099416 0.831102 0.419300 0.231 Uiso 0.395(14) 1 calc R U P D 2
H16N H -0.176312 0.821837 0.381072 0.231 Uiso 0.395(14) 1 calc R U P D 2
C17X C -0.122(2) 0.8672(14) 0.3001(11) 0.118(7) Uani 0.395(14) 1 d D U P D 2
H17D H -0.093881 0.867408 0.274217 0.178 Uiso 0.395(14) 1 calc R U P D 2
H17E H -0.113177 0.915122 0.323222 0.178 Uiso 0.395(14) 1 calc R U P D 2
H17F H -0.174581 0.837811 0.275812 0.178 Uiso 0.395(14) 1 calc R U P D 2
C171 C -0.0012(3) 0.6640(3) 0.2874(2) 0.0499(13) Uani 1 1 d . . . . .
H17G H 0.000940 0.640026 0.313295 0.060 Uiso 1 1 calc R U . . .
H17H H 0.044519 0.708796 0.306163 0.060 Uiso 1 1 calc R U . . .
C172 C -0.0229(3) 0.5478(3) 0.2104(2) 0.0413(11) Uani 1 1 d . . . . .
C173 C -0.0035(3) 0.6191(3) 0.2283(2) 0.0456(12) Uani 1 1 d . . . . .
C174 C 0.0156(3) 0.6493(3) 0.1918(2) 0.0498(13) Uani 1 1 d . . . . .
H174 H 0.029025 0.697734 0.204313 0.060 Uiso 1 1 calc R U . . .
C175 C 0.0157(3) 0.6108(3) 0.1366(2) 0.0498(13) Uani 1 1 d . . . . .
C176 C -0.0004(3) 0.5414(3) 0.1217(2) 0.0460(12) Uani 1 1 d . . . . .
H176 H 0.000564 0.514625 0.084961 0.055 Uiso 1 1 calc R U . . .
C177 C -0.0181(3) 0.5087(3) 0.1584(2) 0.0432(11) Uani 1 1 d . . . . .
C178 C 0.0357(4) 0.6479(3) 0.0975(3) 0.0584(15) Uani 1 1 d . . . . .
C179 C 0.1130(4) 0.7102(3) 0.1317(3) 0.0620(16) Uani 1 1 d . . . . .
H17I H 0.149037 0.692881 0.138957 0.093 Uiso 1 1 calc R U . . .
H17J H 0.115134 0.741119 0.169772 0.093 Uiso 1 1 calc R U . . .
H17K H 0.124088 0.736342 0.108306 0.093 Uiso 1 1 calc R U . . .
C180 C 0.0338(4) 0.5987(3) 0.0397(3) 0.0701(19) Uani 1 1 d . . . . .
H18D H 0.071829 0.584008 0.048373 0.105 Uiso 1 1 calc R U . . .
H18E H 0.042860 0.623104 0.014691 0.105 Uiso 1 1 calc R U . . .
H18F H -0.014451 0.557452 0.018760 0.105 Uiso 1 1 calc R U . . .
C181 C -0.0207(4) 0.6751(4) 0.0826(4) 0.076(2) Uani 1 1 d . . . . .
H18G H -0.008825 0.698746 0.057494 0.114 Uiso 1 1 calc R U . . .
H18H H -0.018777 0.708243 0.119399 0.114 Uiso 1 1 calc R U . . .
H18I H -0.070176 0.635543 0.061340 0.114 Uiso 1 1 calc R U . . .
C182 C -0.0239(3) 0.4360(3) 0.1430(2) 0.0393(11) Uani 1 1 d . . . . .
H18J H -0.052729 0.413197 0.163111 0.047 Uiso 1 1 calc R U . . .
H18K H -0.048804 0.406411 0.099653 0.047 Uiso 1 1 calc R U . . .
N5 N 0.0773(2) 0.3829(2) 0.34629(18) 0.0396(9) Uani 1 1 d . . . . .
C185 C 0.1138(4) 0.3920(3) 0.3885(3) 0.0576(15) Uani 1 1 d . . . . .
C186 C 0.1713(6) 0.3972(6) 0.4379(4) 0.124(4) Uani 1 1 d . . . . .
H18L H 0.165801 0.350206 0.430715 0.185 Uiso 1 1 calc R U . . .
H18M H 0.165979 0.418496 0.475505 0.185 Uiso 1 1 calc R U . . .
H18N H 0.220022 0.426245 0.439797 0.185 Uiso 1 1 calc R U . . .
N6 N -0.1941(2) 0.3030(2) 0.30737(17) 0.0351(8) Uani 1 1 d . . . . .
C187 C -0.2323(2) 0.2689(2) 0.3226(2) 0.0342(10) Uani 1 1 d . . . . .
C188 C -0.2814(3) 0.2258(2) 0.3427(2) 0.0360(10) Uani 1 1 d . . . . .
H18O H -0.282650 0.256025 0.379379 0.054 Uiso 1 1 calc R U . . .
H18P H -0.263745 0.193668 0.350106 0.054 Uiso 1 1 calc R U . . .
H18Q H -0.330935 0.198821 0.312016 0.054 Uiso 1 1 calc R U . . .
N7 N -0.1115(3) 0.5589(2) 0.3348(2) 0.0484(11) Uani 1 1 d . . . . .
C189 C -0.1001(3) 0.5909(3) 0.3818(3) 0.0516(13) Uani 1 1 d . . . . .
C190 C -0.0885(5) 0.6235(6) 0.4441(4) 0.110(4) Uani 1 1 d . . . . .
H19G H -0.131607 0.597038 0.450926 0.164 Uiso 1 1 calc R U . . .
H19H H -0.081008 0.671761 0.455424 0.164 Uiso 1 1 calc R U . . .
H19I H -0.045122 0.623836 0.467977 0.164 Uiso 1 1 calc R U . . .
Li2 Li 0.0277(4) 0.5045(4) 0.2992(4) 0.0416(19) Uani 1 1 d . . . . .
N8 N 0.1237(3) 0.5913(2) 0.3231(2) 0.0532(12) Uani 1 1 d . . . . .
C191 C 0.1500(3) 0.6168(3) 0.2963(3) 0.0535(14) Uani 1 1 d . . . . .
C192 C 0.1815(4) 0.6471(4) 0.2606(3) 0.073(2) Uani 1 1 d . . . . .
H19J H 0.232584 0.655281 0.270501 0.109 Uiso 1 1 calc R U . . .
H19K H 0.179875 0.691687 0.268790 0.109 Uiso 1 1 calc R U . . .
H19L H 0.153413 0.614867 0.218483 0.109 Uiso 1 1 calc R U . . .
N9 N 0.1528(12) -0.0070(7) 0.5111(5) 0.253(9) Uani 1 1 d D U . . .
C193 C 0.1740(11) -0.0013(7) 0.5584(5) 0.184(7) Uani 1 1 d D U . . .
C194 C 0.1979(7) 0.0050(6) 0.6171(4) 0.116(4) Uani 1 1 d D U . . .
H19M H 0.244256 0.048022 0.641592 0.174 Uiso 1 1 calc R U . . .
H19N H 0.205321 -0.035546 0.616029 0.174 Uiso 1 1 calc R U . . .
H19O H 0.160687 0.006982 0.634093 0.174 Uiso 1 1 calc R U . . .
N10 N 0.3187(4) 0.5262(5) -0.0035(4) 0.109(3) Uani 1 1 d D U . . .
C195 C 0.2638(5) 0.5081(4) -0.0398(3) 0.0747(18) Uani 1 1 d D U . . .
C196 C 0.1957(5) 0.4869(5) -0.0835(4) 0.093(3) Uani 1 1 d D U . . .
H19P H 0.155491 0.461150 -0.073510 0.140 Uiso 1 1 calc R U . . .
H19Q H 0.192268 0.456563 -0.122376 0.140 Uiso 1 1 calc R U . . .
H19R H 0.192368 0.528371 -0.084904 0.140 Uiso 1 1 calc R U . . .
N11 N 0.1500(4) 0.8355(4) 0.3144(4) 0.096(2) Uani 1 1 d D U . . .
C197 C 0.1693(4) 0.8944(4) 0.3351(4) 0.081(2) Uani 1 1 d D U . . .
C198 C 0.1948(6) 0.9687(4) 0.3606(5) 0.107(3) Uani 1 1 d D U . . .
H19S H 0.248282 0.992662 0.380991 0.161 Uiso 1 1 calc R U . . .
H19T H 0.171957 0.981655 0.389040 0.161 Uiso 1 1 calc R U . . .
H19U H 0.181710 0.982577 0.329047 0.161 Uiso 1 1 calc R U . . .
N12 N 0.2929(5) 0.7304(6) 0.2110(5) 0.135(3) Uani 1 1 d D U . . .
C199 C 0.3554(5) 0.7556(6) 0.2418(5) 0.116(3) Uani 1 1 d D U . . .
C200 C 0.4308(5) 0.7855(5) 0.2764(5) 0.115(3) Uani 1 1 d D U . . .
H20G H 0.452409 0.757669 0.256403 0.172 Uiso 1 1 calc R U . . .
H20H H 0.436346 0.786070 0.315466 0.172 Uiso 1 1 calc R U . . .
H20I H 0.455914 0.833612 0.281196 0.172 Uiso 1 1 calc R U . . .
N13 N 0.0921(4) 0.2329(4) 0.0058(3) 0.088(2) Uani 1 1 d D U . . .
C201 C 0.0803(4) 0.2554(3) 0.0476(3) 0.0605(15) Uani 1 1 d D U . . .
C202 C 0.0694(4) 0.2852(4) 0.1014(3) 0.0705(18) Uani 1 1 d D U . . .
H20J H 0.080631 0.263617 0.127255 0.106 Uiso 1 1 calc R U . . .
H20K H 0.018187 0.276558 0.092039 0.106 Uiso 1 1 calc R U . . .
H20L H 0.101856 0.335809 0.121819 0.106 Uiso 1 1 calc R U . . .
N14 N 0.3665(13) 0.2022(13) 0.4484(8) 0.304(11) Uani 1 1 d D U . . .
C203 C 0.3961(10) 0.1677(11) 0.4395(7) 0.202(7) Uani 1 1 d D U . . .
C204 C 0.4317(5) 0.1255(6) 0.4292(4) 0.098(3) Uani 1 1 d D U . . .
H20M H 0.454658 0.124982 0.466462 0.148 Uiso 1 1 calc R U . . .
H20N H 0.469384 0.144401 0.414052 0.148 Uiso 1 1 calc R U . . .
H20O H 0.395747 0.077606 0.399953 0.148 Uiso 1 1 calc R U . . .
N15 N 0.4953(10) 0.6505(8) 0.1789(10) 0.275(11) Uani 1 1 d D U . . .
C205 C 0.4854(11) 0.6005(10) 0.1398(10) 0.235(10) Uani 1 1 d D U . . .
C206 C 0.4707(12) 0.5374(12) 0.0926(10) 0.258(11) Uani 1 1 d D U . . .
H20P H 0.457028 0.499265 0.104669 0.387 Uiso 1 1 calc R U . . .
H20Q H 0.514658 0.543369 0.083017 0.387 Uiso 1 1 calc R U . . .
H20R H 0.430248 0.525863 0.057629 0.387 Uiso 1 1 calc R U . . .
N16 N 0.3561(10) 0.6625(9) 0.3279(11) 0.135(7) Uani 0.5 1 d D U P . .
C207 C 0.3885(10) 0.6317(10) 0.3192(11) 0.109(6) Uani 0.5 1 d D U P . .
C208 C 0.4235(13) 0.5893(12) 0.3042(14) 0.155(10) Uani 0.5 1 d D U P . .
H20S H 0.386384 0.540738 0.277823 0.233 Uiso 0.5 1 calc R U P . .
H20T H 0.453238 0.591197 0.340372 0.233 Uiso 0.5 1 calc R U P . .
H20U H 0.455222 0.606461 0.283891 0.233 Uiso 0.5 1 calc R U P . .
N17 N 0.5205(11) 0.4201(8) 0.2411(8) 0.115(5) Uani 0.5 1 d D U P . .
C209 C 0.4973(14) 0.4540(11) 0.2245(11) 0.127(7) Uani 0.5 1 d D U P . .
C210 C 0.4614(15) 0.4879(13) 0.2055(13) 0.156(10) Uani 0.5 1 d D U P . .
H21G H 0.440552 0.505299 0.234209 0.234 Uiso 0.5 1 calc R U P . .
H21H H 0.421936 0.455225 0.166696 0.234 Uiso 0.5 1 calc R U P . .
H21I H 0.496260 0.527463 0.202074 0.234 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O9 1.698(3) . ?
W1 O10 1.821(3) . ?
W1 O3 1.919(3) . ?
W1 O2 1.926(3) . ?
W1 O1 2.020(3) . ?
W1 N1 2.410(4) . ?
W2 O13 1.710(3) . ?
W2 O12 1.810(3) . ?
W2 O6 1.911(3) . ?
W2 O7 1.916(3) . ?
W2 O8 2.020(3) . ?
W2 N3 2.416(4) . ?
Nb1 O11 1.738(3) . ?
Nb1 O5 1.938(3) . ?
Nb1 O4 1.962(3) . ?
Nb1 O12 2.047(3) . ?
Nb1 O10 2.047(3) . ?
Nb1 N2 2.419(4) . ?
O1 C1 1.399(5) . ?
O1 Li1 2.019(8) . ?
O2 C12 1.361(5) . ?
O3 C23 1.364(6) . ?
O4 C34 1.371(5) . ?
O5 C45 1.365(5) . ?
O6 C56 1.376(5) . ?
O7 C67 1.370(6) . ?
O8 C78 1.395(6) . ?
O8 Li1 2.010(9) . ?
O11 Li1 1.975(8) . ?
C1 C2 1.390(7) . ?
C1 C6 1.399(6) . ?
C2 C3 1.399(6) . ?
C2 C88 1.519(6) . ?
C3 C4 1.397(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(7) . ?
C4 C7 1.541(7) . ?
C5 C6 1.387(6) . ?
C5 H5 0.9500 . ?
C6 C11 1.510(7) . ?
C7 C8 1.516(9) . ?
C7 C9 1.529(9) . ?
C7 C10 1.538(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.511(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.387(7) . ?
C12 C17 1.407(7) . ?
C13 C14 1.373(7) . ?
C14 C15 1.403(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(8) . ?
C15 C18 1.524(7) . ?
C16 C17 1.388(7) . ?
C16 H16 0.9500 . ?
C17 C22 1.506(7) . ?
C18 C21 1.474(12) . ?
C18 C20X 1.516(19) . ?
C18 C20 1.534(12) . ?
C18 C19X 1.536(16) . ?
C18 C19 1.592(11) . ?
C18 C21X 1.621(17) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
C21X H21D 0.9800 . ?
C21X H21E 0.9800 . ?
C21X H21F 0.9800 . ?
C22 C24 1.526(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.402(6) . ?
C23 C28 1.409(6) . ?
C24 C25 1.381(7) . ?
C25 C26 1.395(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.405(6) . ?
C26 C29 1.530(7) . ?
C27 C28 1.377(7) . ?
C27 H27 0.9500 . ?
C28 C33 1.531(6) . ?
C29 C30 1.524(7) . ?
C29 C31 1.529(8) . ?
C29 C32 1.536(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.507(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.401(7) . ?
C34 C39 1.405(7) . ?
C35 C36 1.401(7) . ?
C36 C37 1.388(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(8) . ?
C37 C40 1.545(7) . ?
C38 C39 1.393(7) . ?
C38 H38 0.9500 . ?
C39 C44 1.510(7) . ?
C40 C42 1.480(11) . ?
C40 C43 1.511(11) . ?
C40 C41 1.559(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.524(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.394(7) . ?
C45 C50 1.412(6) . ?
C46 C47 1.401(6) . ?
C47 C48 1.400(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.387(7) . ?
C48 C51 1.536(6) . ?
C49 C50 1.398(6) . ?
C49 H49 0.9500 . ?
C50 C55 1.491(6) . ?
C51 C53 1.512(8) . ?
C51 C54 1.537(8) . ?
C51 C52 1.544(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.520(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C61 1.388(7) . ?
C56 C57 1.402(7) . ?
C57 C58 1.394(6) . ?
C58 C59 1.394(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.389(8) . ?
C59 C62 1.536(6) . ?
C60 C61 1.399(7) . ?
C60 H60 0.9500 . ?
C61 C66 1.513(7) . ?
C62 C64 1.516(8) . ?
C62 C65 1.532(9) . ?
C62 C63 1.546(9) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.516(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.376(8) . ?
C67 C68 1.402(7) . ?
C68 C69 1.391(7) . ?
C69 C70 1.394(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.398(7) . ?
C70 C73 1.538(7) . ?
C71 C72 1.392(7) . ?
C71 H71 0.9500 . ?
C72 C77 1.520(7) . ?
C73 C76 1.499(11) . ?
C73 C74 1.506(10) . ?
C73 C75 1.524(10) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C79 1.518(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.394(7) . ?
C78 C83 1.400(8) . ?
C79 C80 1.396(9) . ?
C80 C81 1.411(11) . ?
C80 H80 0.9500 . ?
C81 C82 1.374(10) . ?
C81 C84 1.556(10) . ?
C82 C83 1.396(8) . ?
C82 H82 0.9500 . ?
C83 C88 1.499(7) . ?
C84 C86X 1.47(4) . ?
C84 C85X 1.49(2) . ?
C84 C85 1.507(18) . ?
C84 C87 1.546(13) . ?
C84 C86 1.614(17) . ?
C84 C87X 1.66(3) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C85X H85D 0.9800 . ?
C85X H85E 0.9800 . ?
C85X H85F 0.9800 . ?
C86X H86D 0.9800 . ?
C86X H86E 0.9800 . ?
C86X H86F 0.9800 . ?
C87X H87D 0.9800 . ?
C87X H87E 0.9800 . ?
C87X H87F 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
N1 C89 1.140(6) . ?
C89 C90 1.447(7) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
N2 C91 1.141(6) . ?
C91 C92 1.456(6) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
N3 C93 1.127(6) . ?
C93 C94 1.471(7) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
Li1 N4 2.035(9) . ?
N4 C183 1.134(9) . ?
C183 C184 1.506(12) . ?
C184 H18A 0.9800 . ?
C184 H18B 0.9800 . ?
C184 H18C 0.9800 . ?
W3 O22 1.691(3) . ?
W3 O23 1.814(3) . ?
W3 O16 1.916(3) . ?
W3 O15 1.924(4) . ?
W3 O14 2.022(3) . ?
W3 N5 2.419(4) . ?
W4 O26 1.699(4) . ?
W4 O25 1.824(4) . ?
W4 O20 1.917(4) . ?
W4 O19 1.926(4) . ?
W4 O21 2.026(3) . ?
W4 N7 2.395(5) . ?
Nb2 O24 1.742(3) . ?
Nb2 O17 1.933(3) . ?
Nb2 O18 1.962(4) . ?
Nb2 O25 2.041(4) . ?
Nb2 O23 2.044(3) . ?
Nb2 N6 2.449(4) . ?
O14 C95 1.395(5) . ?
O14 Li2 1.999(9) . ?
O15 C106 1.369(6) . ?
O16 C117 1.355(6) . ?
O17 C128 1.360(6) . ?
O18 C139 1.369(5) . ?
O19 C150 1.378(7) . ?
O20 C161 1.367(6) . ?
O21 C172 1.393(5) . ?
O21 Li2 1.997(10) . ?
O24 Li2 1.926(9) . ?
C95 C96 1.390(7) . ?
C95 C100 1.406(7) . ?
C96 C97 1.403(7) . ?
C96 C182 1.517(7) . ?
C97 C98 1.392(8) . ?
C97 H97 0.9500 . ?
C98 C99 1.389(8) . ?
C98 C101 1.540(7) . ?
C99 C100 1.383(7) . ?
C99 H99 0.9500 . ?
C100 C105 1.508(7) . ?
C101 C104 1.495(10) . ?
C101 C103 1.513(10) . ?
C101 C102 1.542(10) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 C107 1.508(7) . ?
C105 H10M 0.9900 . ?
C105 H10N 0.9900 . ?
C106 C111 1.382(7) . ?
C106 C107 1.407(7) . ?
C107 C108 1.381(7) . ?
C108 C109 1.400(8) . ?
C108 H108 0.9500 . ?
C109 C110 1.396(8) . ?
C109 C112 1.533(8) . ?
C110 C111 1.383(7) . ?
C110 H110 0.9500 . ?
C111 C116 1.524(7) . ?
C112 C115 1.529(10) . ?
C112 C113 1.536(8) . ?
C112 C114 1.551(9) . ?
C113 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C116 C118 1.513(7) . ?
C116 H11L 0.9900 . ?
C116 H11M 0.9900 . ?
C117 C118 1.407(8) . ?
C117 C122 1.416(7) . ?
C118 C119 1.381(8) . ?
C119 C120 1.401(8) . ?
C119 H119 0.9500 . ?
C120 C121 1.398(8) . ?
C120 C123 1.536(8) . ?
C121 C122 1.379(8) . ?
C121 H121 0.9500 . ?
C122 C127 1.517(7) . ?
C123 C125 1.449(15) . ?
C123 C26X 1.483(18) . ?
C123 C24X 1.54(3) . ?
C123 C126 1.561(15) . ?
C123 C124 1.569(14) . ?
C123 C25X 1.584(15) . ?
C124 H12A 0.9800 . ?
C124 H12B 0.9800 . ?
C124 H12C 0.9800 . ?
C125 H12D 0.9800 . ?
C125 H12E 0.9800 . ?
C125 H12F 0.9800 . ?
C126 H12G 0.9800 . ?
C126 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
C24X H24A 0.9800 . ?
C24X H24B 0.9800 . ?
C24X H24C 0.9800 . ?
C25X H25A 0.9800 . ?
C25X H25B 0.9800 . ?
C25X H25C 0.9800 . ?
C26X H26A 0.9800 . ?
C26X H26B 0.9800 . ?
C26X H26C 0.9800 . ?
C127 C129 1.522(7) . ?
C127 H12J 0.9900 . ?
C127 H12K 0.9900 . ?
C128 C129 1.394(8) . ?
C128 C133 1.413(7) . ?
C129 C130 1.402(7) . ?
C130 C131 1.403(8) . ?
C130 H130 0.9500 . ?
C131 C132 1.366(9) . ?
C131 C134 1.558(7) . ?
C132 C133 1.389(7) . ?
C132 H132 0.9500 . ?
C133 C138 1.516(9) . ?
C134 C135 1.528(9) . ?
C134 C136 1.529(9) . ?
C134 C137 1.538(9) . ?
C135 H13A 0.9800 . ?
C135 H13B 0.9800 . ?
C135 H13C 0.9800 . ?
C136 H13D 0.9800 . ?
C136 H13E 0.9800 . ?
C136 H13F 0.9800 . ?
C137 H13G 0.9800 . ?
C137 H13H 0.9800 . ?
C137 H13I 0.9800 . ?
C138 C140 1.507(8) . ?
C138 H13J 0.9900 . ?
C138 H13K 0.9900 . ?
C139 C144 1.391(7) . ?
C139 C140 1.395(7) . ?
C140 C141 1.396(7) . ?
C141 C142 1.389(8) . ?
C141 H141 0.9500 . ?
C142 C143 1.381(8) . ?
C142 C145 1.543(7) . ?
C143 C144 1.405(7) . ?
C143 H143 0.9500 . ?
C144 C149 1.505(7) . ?
C145 C146 1.524(8) . ?
C145 C148 1.531(8) . ?
C145 C147 1.536(9) . ?
C146 H14A 0.9800 . ?
C146 H14B 0.9800 . ?
C146 H14C 0.9800 . ?
C147 H14D 0.9800 . ?
C147 H14E 0.9800 . ?
C147 H14F 0.9800 . ?
C148 H14G 0.9800 . ?
C148 H14H 0.9800 . ?
C148 H14I 0.9800 . ?
C149 C151 1.510(7) . ?
C149 H14J 0.9900 . ?
C149 H14K 0.9900 . ?
C150 C151 1.389(8) . ?
C150 C155 1.399(8) . ?
C151 C152 1.397(8) . ?
C152 C153 1.393(9) . ?
C152 H152 0.9500 . ?
C153 C154 1.390(10) . ?
C153 C156 1.547(10) . ?
C154 C155 1.391(10) . ?
C154 H154 0.9500 . ?
C155 C160 1.520(9) . ?
C156 C157 1.441(13) . ?
C156 C159 1.474(12) . ?
C156 C158 1.609(15) . ?
C157 H15A 0.9800 . ?
C157 H15B 0.9800 . ?
C157 H15C 0.9800 . ?
C158 H15D 0.9800 . ?
C158 H15E 0.9800 . ?
C158 H15F 0.9800 . ?
C159 H15G 0.9800 . ?
C159 H15H 0.9800 . ?
C159 H15I 0.9800 . ?
C160 C162 1.496(9) . ?
C160 H16A 0.9900 . ?
C160 H16B 0.9900 . ?
C161 C166 1.399(8) . ?
C161 C162 1.405(9) . ?
C162 C163 1.392(9) . ?
C163 C164 1.381(11) . ?
C163 H163 0.9500 . ?
C164 C165 1.408(11) . ?
C164 C167 1.520(9) . ?
C165 C166 1.391(8) . ?
C165 H165 0.9500 . ?
C166 C171 1.496(9) . ?
C167 C168 1.453(15) . ?
C167 C17X 1.458(17) . ?
C167 C16Y 1.549(18) . ?
C167 C16X 1.584(18) . ?
C167 C169 1.59(2) . ?
C167 C170 1.603(18) . ?
C168 H16C 0.9800 . ?
C168 H16D 0.9800 . ?
C168 H16E 0.9800 . ?
C169 H16F 0.9800 . ?
C169 H16G 0.9800 . ?
C169 H16H 0.9800 . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C16X H16I 0.9800 . ?
C16X H16J 0.9800 . ?
C16X H16K 0.9800 . ?
C16Y H16L 0.9800 . ?
C16Y H16M 0.9800 . ?
C16Y H16N 0.9800 . ?
C17X H17D 0.9800 . ?
C17X H17E 0.9800 . ?
C17X H17F 0.9800 . ?
C171 C173 1.506(7) . ?
C171 H17G 0.9900 . ?
C171 H17H 0.9900 . ?
C172 C177 1.386(7) . ?
C172 C173 1.403(7) . ?
C173 C174 1.374(7) . ?
C174 C175 1.402(8) . ?
C174 H174 0.9500 . ?
C175 C176 1.386(8) . ?
C175 C178 1.538(7) . ?
C176 C177 1.409(7) . ?
C176 H176 0.9500 . ?
C177 C182 1.521(7) . ?
C178 C180 1.521(9) . ?
C178 C179 1.537(9) . ?
C178 C181 1.552(10) . ?
C179 H17I 0.9800 . ?
C179 H17J 0.9800 . ?
C179 H17K 0.9800 . ?
C180 H18D 0.9800 . ?
C180 H18E 0.9800 . ?
C180 H18F 0.9800 . ?
C181 H18G 0.9800 . ?
C181 H18H 0.9800 . ?
C181 H18I 0.9800 . ?
C182 H18J 0.9900 . ?
C182 H18K 0.9900 . ?
N5 C185 1.092(7) . ?
C185 C186 1.491(11) . ?
C186 H18L 0.9800 . ?
C186 H18M 0.9800 . ?
C186 H18N 0.9800 . ?
N6 C187 1.133(6) . ?
C187 C188 1.456(6) . ?
C188 H18O 0.9800 . ?
C188 H18P 0.9800 . ?
C188 H18Q 0.9800 . ?
N7 C189 1.106(7) . ?
C189 C190 1.447(10) . ?
C190 H19G 0.9800 . ?
C190 H19H 0.9800 . ?
C190 H19I 0.9800 . ?
Li2 N8 2.048(9) . ?
N8 C191 1.143(7) . ?
C191 C192 1.445(9) . ?
C192 H19J 0.9800 . ?
C192 H19K 0.9800 . ?
C192 H19L 0.9800 . ?
N9 C193 1.144(11) . ?
C193 C194 1.424(11) . ?
C194 H19M 0.9800 . ?
C194 H19N 0.9800 . ?
C194 H19O 0.9800 . ?
N10 C195 1.149(9) . ?
C195 C196 1.418(10) . ?
C196 H19P 0.9800 . ?
C196 H19Q 0.9800 . ?
C196 H19R 0.9800 . ?
N11 C197 1.139(9) . ?
C197 C198 1.433(10) . ?
C198 H19S 0.9800 . ?
C198 H19T 0.9800 . ?
C198 H19U 0.9800 . ?
N12 C199 1.184(10) . ?
C199 C200 1.415(10) . ?
C200 H20G 0.9800 . ?
C200 H20H 0.9800 . ?
C200 H20I 0.9800 . ?
N13 C201 1.147(7) . ?
C201 C202 1.435(8) . ?
C202 H20J 0.9800 . ?
C202 H20K 0.9800 . ?
C202 H20L 0.9800 . ?
N14 C203 1.158(12) . ?
C203 C204 1.405(11) . ?
C204 H20M 0.9800 . ?
C204 H20N 0.9800 . ?
C204 H20O 0.9800 . ?
N15 C205 1.157(14) . ?
C205 C206 1.420(14) . ?
C206 H20P 0.9800 . ?
C206 H20Q 0.9800 . ?
C206 H20R 0.9800 . ?
N16 C207 1.141(13) . ?
C207 C208 1.414(14) . ?
C208 H20S 0.9800 . ?
C208 H20T 0.9800 . ?
C208 H20U 0.9800 . ?
N17 C209 1.184(13) . ?
C209 C210 1.378(14) . ?
C210 H21G 0.9800 . ?
C210 H21H 0.9800 . ?
C210 H21I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 W1 O10 102.75(14) . . ?
O9 W1 O3 96.86(15) . . ?
O10 W1 O3 95.69(13) . . ?
O9 W1 O2 98.43(14) . . ?
O10 W1 O2 157.95(13) . . ?
O3 W1 O2 87.74(13) . . ?
O9 W1 O1 97.25(14) . . ?
O10 W1 O1 87.41(12) . . ?
O3 W1 O1 164.50(13) . . ?
O2 W1 O1 83.90(12) . . ?
O9 W1 N1 177.34(14) . . ?
O10 W1 N1 79.76(13) . . ?
O3 W1 N1 81.94(13) . . ?
O2 W1 N1 79.17(13) . . ?
O1 W1 N1 83.68(13) . . ?
O13 W2 O12 102.61(14) . . ?
O13 W2 O6 97.06(14) . . ?
O12 W2 O6 95.46(13) . . ?
O13 W2 O7 98.05(15) . . ?
O12 W2 O7 158.60(14) . . ?
O6 W2 O7 87.40(13) . . ?
O13 W2 O8 97.60(14) . . ?
O12 W2 O8 87.52(12) . . ?
O6 W2 O8 164.01(13) . . ?
O7 W2 O8 84.27(13) . . ?
O13 W2 N3 175.32(14) . . ?
O12 W2 N3 81.65(13) . . ?
O6 W2 N3 80.49(13) . . ?
O7 W2 N3 77.91(14) . . ?
O8 W2 N3 84.42(13) . . ?
O11 Nb1 O5 102.69(13) . . ?
O11 Nb1 O4 102.73(13) . . ?
O5 Nb1 O4 90.71(13) . . ?
O11 Nb1 O12 95.11(13) . . ?
O5 Nb1 O12 90.57(12) . . ?
O4 Nb1 O12 161.37(12) . . ?
O11 Nb1 O10 94.38(13) . . ?
O5 Nb1 O10 162.46(12) . . ?
O4 Nb1 O10 89.39(12) . . ?
O12 Nb1 O10 83.88(12) . . ?
O11 Nb1 N2 177.64(13) . . ?
O5 Nb1 N2 79.29(12) . . ?
O4 Nb1 N2 78.43(13) . . ?
O12 Nb1 N2 83.55(12) . . ?
O10 Nb1 N2 83.55(12) . . ?
C1 O1 Li1 116.1(3) . . ?
C1 O1 W1 118.0(2) . . ?
Li1 O1 W1 125.6(3) . . ?
C12 O2 W1 142.0(3) . . ?
C23 O3 W1 138.2(3) . . ?
C34 O4 Nb1 140.9(3) . . ?
C45 O5 Nb1 144.6(3) . . ?
C56 O6 W2 141.5(3) . . ?
C67 O7 W2 143.7(3) . . ?
C78 O8 Li1 118.4(3) . . ?
C78 O8 W2 117.2(3) . . ?
Li1 O8 W2 124.1(3) . . ?
W1 O10 Nb1 152.03(17) . . ?
Nb1 O11 Li1 117.0(3) . . ?
W2 O12 Nb1 154.29(17) . . ?
C2 C1 O1 119.6(4) . . ?
C2 C1 C6 121.0(4) . . ?
O1 C1 C6 119.4(4) . . ?
C1 C2 C3 117.8(4) . . ?
C1 C2 C88 122.3(4) . . ?
C3 C2 C88 119.6(4) . . ?
C4 C3 C2 123.0(5) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C5 C4 C3 116.6(4) . . ?
C5 C4 C7 121.1(4) . . ?
C3 C4 C7 122.3(5) . . ?
C4 C5 C6 123.0(4) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C1 118.5(4) . . ?
C5 C6 C11 119.9(4) . . ?
C1 C6 C11 121.6(4) . . ?
C8 C7 C9 108.2(5) . . ?
C8 C7 C10 109.3(5) . . ?
C9 C7 C10 108.4(5) . . ?
C8 C7 C4 112.5(4) . . ?
C9 C7 C4 110.5(5) . . ?
C10 C7 C4 107.8(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C13 114.9(4) . . ?
C6 C11 H11A 108.5 . . ?
C13 C11 H11A 108.5 . . ?
C6 C11 H11B 108.5 . . ?
C13 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
O2 C12 C13 120.7(4) . . ?
O2 C12 C17 118.2(4) . . ?
C13 C12 C17 121.1(4) . . ?
C14 C13 C12 118.9(5) . . ?
C14 C13 C11 121.3(4) . . ?
C12 C13 C11 119.8(4) . . ?
C13 C14 C15 122.5(5) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C14 117.1(5) . . ?
C16 C15 C18 122.0(5) . . ?
C14 C15 C18 120.8(5) . . ?
C17 C16 C15 122.2(5) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C12 118.2(5) . . ?
C16 C17 C22 121.5(5) . . ?
C12 C17 C22 120.3(4) . . ?
C21 C18 C15 110.9(7) . . ?
C20X C18 C15 118(2) . . ?
C21 C18 C20 112.8(10) . . ?
C15 C18 C20 111.3(8) . . ?
C20X C18 C19X 113.8(19) . . ?
C15 C18 C19X 115.9(9) . . ?
C21 C18 C19 111.1(9) . . ?
C15 C18 C19 107.3(6) . . ?
C20 C18 C19 103.0(8) . . ?
C20X C18 C21X 103(3) . . ?
C15 C18 C21X 102.5(11) . . ?
C19X C18 C21X 99.5(17) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19X H19D 109.5 . . ?
C18 C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C18 C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C18 C20X H20D 109.5 . . ?
C18 C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C18 C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
C18 C21X H21D 109.5 . . ?
C18 C21X H21E 109.5 . . ?
H21D C21X H21E 109.5 . . ?
C18 C21X H21F 109.5 . . ?
H21D C21X H21F 109.5 . . ?
H21E C21X H21F 109.5 . . ?
C17 C22 C24 111.7(4) . . ?
C17 C22 H22A 109.3 . . ?
C24 C22 H22A 109.3 . . ?
C17 C22 H22B 109.3 . . ?
C24 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
O3 C23 C24 121.6(4) . . ?
O3 C23 C28 118.8(4) . . ?
C24 C23 C28 119.5(4) . . ?
C25 C24 C23 119.3(4) . . ?
C25 C24 C22 119.9(4) . . ?
C23 C24 C22 120.9(4) . . ?
C24 C25 C26 122.9(4) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C25 C26 C27 116.3(4) . . ?
C25 C26 C29 122.3(4) . . ?
C27 C26 C29 121.3(4) . . ?
C28 C27 C26 122.9(4) . . ?
C28 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C27 C28 C23 119.1(4) . . ?
C27 C28 C33 122.4(4) . . ?
C23 C28 C33 118.4(4) . . ?
C30 C29 C31 109.5(5) . . ?
C30 C29 C26 111.2(4) . . ?
C31 C29 C26 108.3(4) . . ?
C30 C29 C32 107.6(4) . . ?
C31 C29 C32 109.4(5) . . ?
C26 C29 C32 110.8(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 113.7(4) . . ?
C35 C33 H33A 108.8 . . ?
C28 C33 H33A 108.8 . . ?
C35 C33 H33B 108.8 . . ?
C28 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
O4 C34 C35 119.9(4) . . ?
O4 C34 C39 119.7(4) . . ?
C35 C34 C39 120.4(4) . . ?
C34 C35 C36 118.5(5) . . ?
C34 C35 C33 121.1(4) . . ?
C36 C35 C33 120.3(4) . . ?
C37 C36 C35 122.6(5) . . ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C36 C37 C38 117.1(5) . . ?
C36 C37 C40 120.1(5) . . ?
C38 C37 C40 122.7(5) . . ?
C39 C38 C37 122.8(5) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C38 C39 C34 118.5(5) . . ?
C38 C39 C44 120.3(4) . . ?
C34 C39 C44 121.0(4) . . ?
C42 C40 C43 113.2(7) . . ?
C42 C40 C37 113.1(6) . . ?
C43 C40 C37 109.4(6) . . ?
C42 C40 C41 105.4(8) . . ?
C43 C40 C41 108.1(8) . . ?
C37 C40 C41 107.3(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C46 108.4(4) . . ?
C39 C44 H44A 110.0 . . ?
C46 C44 H44A 110.0 . . ?
C39 C44 H44B 110.0 . . ?
C46 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
O5 C45 C46 119.8(4) . . ?
O5 C45 C50 119.5(4) . . ?
C46 C45 C50 120.7(4) . . ?
C45 C46 C47 118.9(4) . . ?
C45 C46 C44 121.3(4) . . ?
C47 C46 C44 119.3(4) . . ?
C48 C47 C46 122.0(4) . . ?
C48 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C49 C48 C47 117.3(4) . . ?
C49 C48 C51 122.2(4) . . ?
C47 C48 C51 120.5(4) . . ?
C48 C49 C50 123.1(4) . . ?
C48 C49 H49 118.4 . . ?
C50 C49 H49 118.4 . . ?
C49 C50 C45 117.8(4) . . ?
C49 C50 C55 120.3(4) . . ?
C45 C50 C55 121.8(4) . . ?
C53 C51 C48 110.5(4) . . ?
C53 C51 C54 108.9(5) . . ?
C48 C51 C54 112.2(4) . . ?
C53 C51 C52 109.3(5) . . ?
C48 C51 C52 108.2(5) . . ?
C54 C51 C52 107.7(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 C57 115.7(4) . . ?
C50 C55 H55A 108.4 . . ?
C57 C55 H55A 108.4 . . ?
C50 C55 H55B 108.4 . . ?
C57 C55 H55B 108.4 . . ?
H55A C55 H55B 107.4 . . ?
O6 C56 C61 121.2(4) . . ?
O6 C56 C57 117.0(4) . . ?
C61 C56 C57 121.8(4) . . ?
C58 C57 C56 117.7(4) . . ?
C58 C57 C55 122.4(4) . . ?
C56 C57 C55 119.7(4) . . ?
C57 C58 C59 122.6(5) . . ?
C57 C58 H58 118.7 . . ?
C59 C58 H58 118.7 . . ?
C60 C59 C58 117.4(4) . . ?
C60 C59 C62 122.6(5) . . ?
C58 C59 C62 119.9(5) . . ?
C59 C60 C61 122.5(5) . . ?
C59 C60 H60 118.7 . . ?
C61 C60 H60 118.7 . . ?
C56 C61 C60 118.0(5) . . ?
C56 C61 C66 122.7(4) . . ?
C60 C61 C66 119.3(4) . . ?
C64 C62 C65 111.1(6) . . ?
C64 C62 C59 108.3(4) . . ?
C65 C62 C59 112.2(5) . . ?
C64 C62 C63 107.8(6) . . ?
C65 C62 C63 106.9(5) . . ?
C59 C62 C63 110.5(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C61 C66 C68 112.4(4) . . ?
C61 C66 H66A 109.1 . . ?
C68 C66 H66A 109.1 . . ?
C61 C66 H66B 109.1 . . ?
C68 C66 H66B 109.1 . . ?
H66A C66 H66B 107.9 . . ?
O7 C67 C72 119.6(4) . . ?
O7 C67 C68 118.6(5) . . ?
C72 C67 C68 121.7(5) . . ?
C69 C68 C67 117.7(5) . . ?
C69 C68 C66 122.3(4) . . ?
C67 C68 C66 119.9(4) . . ?
C68 C69 C70 122.7(5) . . ?
C68 C69 H69 118.7 . . ?
C70 C69 H69 118.7 . . ?
C69 C70 C71 117.1(5) . . ?
C69 C70 C73 121.3(5) . . ?
C71 C70 C73 121.6(5) . . ?
C72 C71 C70 122.1(5) . . ?
C72 C71 H71 119.0 . . ?
C70 C71 H71 119.0 . . ?
C67 C72 C71 118.7(5) . . ?
C67 C72 C77 119.3(5) . . ?
C71 C72 C77 121.9(5) . . ?
C76 C73 C74 107.9(8) . . ?
C76 C73 C75 106.7(7) . . ?
C74 C73 C75 109.5(8) . . ?
C76 C73 C70 113.0(5) . . ?
C74 C73 C70 108.6(6) . . ?
C75 C73 C70 111.0(6) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C79 C77 C72 115.1(5) . . ?
C79 C77 H77A 108.5 . . ?
C72 C77 H77A 108.5 . . ?
C79 C77 H77B 108.5 . . ?
C72 C77 H77B 108.5 . . ?
H77A C77 H77B 107.5 . . ?
C79 C78 O8 119.7(5) . . ?
C79 C78 C83 120.9(5) . . ?
O8 C78 C83 119.4(4) . . ?
C78 C79 C80 118.3(6) . . ?
C78 C79 C77 121.3(5) . . ?
C80 C79 C77 120.4(5) . . ?
C79 C80 C81 122.0(6) . . ?
C79 C80 H80 119.0 . . ?
C81 C80 H80 119.0 . . ?
C82 C81 C80 117.2(6) . . ?
C82 C81 C84 120.4(7) . . ?
C80 C81 C84 122.4(7) . . ?
C81 C82 C83 122.9(7) . . ?
C81 C82 H82 118.6 . . ?
C83 C82 H82 118.6 . . ?
C82 C83 C78 118.2(5) . . ?
C82 C83 C88 118.6(5) . . ?
C78 C83 C88 123.0(5) . . ?
C86X C84 C85X 118(2) . . ?
C85 C84 C87 111.5(10) . . ?
C86X C84 C81 108.3(17) . . ?
C85X C84 C81 107.2(9) . . ?
C85 C84 C81 105.0(10) . . ?
C87 C84 C81 110.5(7) . . ?
C85 C84 C86 112.1(11) . . ?
C87 C84 C86 105.3(10) . . ?
C81 C84 C86 112.7(7) . . ?
C86X C84 C87X 116.6(19) . . ?
C85X C84 C87X 100.4(17) . . ?
C81 C84 C87X 105.1(10) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C84 C85X H85D 109.5 . . ?
C84 C85X H85E 109.5 . . ?
H85D C85X H85E 109.5 . . ?
C84 C85X H85F 109.5 . . ?
H85D C85X H85F 109.5 . . ?
H85E C85X H85F 109.5 . . ?
C84 C86X H86D 109.5 . . ?
C84 C86X H86E 109.5 . . ?
H86D C86X H86E 109.5 . . ?
C84 C86X H86F 109.5 . . ?
H86D C86X H86F 109.5 . . ?
H86E C86X H86F 109.5 . . ?
C84 C87X H87D 109.5 . . ?
C84 C87X H87E 109.5 . . ?
H87D C87X H87E 109.5 . . ?
C84 C87X H87F 109.5 . . ?
H87D C87X H87F 109.5 . . ?
H87E C87X H87F 109.5 . . ?
C83 C88 C2 107.2(4) . . ?
C83 C88 H88A 110.3 . . ?
C2 C88 H88A 110.3 . . ?
C83 C88 H88B 110.3 . . ?
C2 C88 H88B 110.3 . . ?
H88A C88 H88B 108.5 . . ?
C89 N1 W1 159.2(4) . . ?
N1 C89 C90 178.1(5) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 N2 Nb1 141.2(3) . . ?
N2 C91 C92 179.0(5) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C93 N3 W2 152.3(4) . . ?
N3 C93 C94 176.6(6) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O11 Li1 O8 113.6(4) . . ?
O11 Li1 O1 109.5(4) . . ?
O8 Li1 O1 105.6(4) . . ?
O11 Li1 N4 114.4(4) . . ?
O8 Li1 N4 102.5(4) . . ?
O1 Li1 N4 110.8(4) . . ?
O11 Li1 Nb1 29.27(15) . . ?
O8 Li1 Nb1 95.6(3) . . ?
O1 Li1 Nb1 94.3(3) . . ?
N4 Li1 Nb1 143.3(4) . . ?
C183 N4 Li1 170.0(6) . . ?
N4 C183 C184 178.5(10) . . ?
C183 C184 H18A 109.5 . . ?
C183 C184 H18B 109.5 . . ?
H18A C184 H18B 109.5 . . ?
C183 C184 H18C 109.5 . . ?
H18A C184 H18C 109.5 . . ?
H18B C184 H18C 109.5 . . ?
O22 W3 O23 103.11(15) . . ?
O22 W3 O16 98.28(15) . . ?
O23 W3 O16 95.42(14) . . ?
O22 W3 O15 97.78(15) . . ?
O23 W3 O15 157.99(14) . . ?
O16 W3 O15 88.28(14) . . ?
O22 W3 O14 97.40(14) . . ?
O23 W3 O14 86.92(13) . . ?
O16 W3 O14 163.18(14) . . ?
O15 W3 O14 83.59(14) . . ?
O22 W3 N5 175.77(16) . . ?
O23 W3 N5 80.86(14) . . ?
O16 W3 N5 79.78(14) . . ?
O15 W3 N5 78.46(14) . . ?
O14 W3 N5 84.18(14) . . ?
O26 W4 O25 103.41(16) . . ?
O26 W4 O20 98.07(17) . . ?
O25 W4 O20 158.09(16) . . ?
O26 W4 O19 95.93(17) . . ?
O25 W4 O19 94.85(15) . . ?
O20 W4 O19 87.12(15) . . ?
O26 W4 O21 97.08(15) . . ?
O25 W4 O21 87.87(14) . . ?
O20 W4 O21 85.22(15) . . ?
O19 W4 O21 165.71(15) . . ?
O26 W4 N7 176.13(17) . . ?
O25 W4 N7 80.13(15) . . ?
O20 W4 N7 78.53(16) . . ?
O19 W4 N7 82.12(16) . . ?
O21 W4 N7 84.54(15) . . ?
O24 Nb2 O17 101.24(15) . . ?
O24 Nb2 O18 102.50(15) . . ?
O17 Nb2 O18 91.33(15) . . ?
O24 Nb2 O25 93.60(15) . . ?
O17 Nb2 O25 164.80(13) . . ?
O18 Nb2 O25 88.64(15) . . ?
O24 Nb2 O23 95.75(14) . . ?
O17 Nb2 O23 91.48(14) . . ?
O18 Nb2 O23 160.61(13) . . ?
O25 Nb2 O23 83.69(13) . . ?
O24 Nb2 N6 178.05(16) . . ?
O17 Nb2 N6 78.47(13) . . ?
O18 Nb2 N6 79.44(13) . . ?
O25 Nb2 N6 86.60(13) . . ?
O23 Nb2 N6 82.34(13) . . ?
C95 O14 Li2 113.6(4) . . ?
C95 O14 W3 121.0(3) . . ?
Li2 O14 W3 125.3(3) . . ?
C106 O15 W3 141.7(3) . . ?
C117 O16 W3 142.6(3) . . ?
C128 O17 Nb2 144.6(3) . . ?
C139 O18 Nb2 140.1(3) . . ?
C150 O19 W4 138.1(4) . . ?
C161 O20 W4 142.8(4) . . ?
C172 O21 Li2 117.0(4) . . ?
C172 O21 W4 118.4(3) . . ?
Li2 O21 W4 124.4(3) . . ?
W3 O23 Nb2 152.47(18) . . ?
Nb2 O24 Li2 117.5(3) . . ?
W4 O25 Nb2 151.35(18) . . ?
C96 C95 O14 119.7(4) . . ?
C96 C95 C100 120.8(4) . . ?
O14 C95 C100 119.5(4) . . ?
C95 C96 C97 118.0(5) . . ?
C95 C96 C182 122.8(4) . . ?
C97 C96 C182 118.9(5) . . ?
C98 C97 C96 122.6(5) . . ?
C98 C97 H97 118.7 . . ?
C96 C97 H97 118.7 . . ?
C99 C98 C97 117.0(5) . . ?
C99 C98 C101 122.6(5) . . ?
C97 C98 C101 120.4(5) . . ?
C100 C99 C98 122.9(5) . . ?
C100 C99 H99 118.6 . . ?
C98 C99 H99 118.6 . . ?
C99 C100 C95 118.5(5) . . ?
C99 C100 C105 118.9(5) . . ?
C95 C100 C105 122.5(4) . . ?
C104 C101 C103 112.7(7) . . ?
C104 C101 C98 108.9(5) . . ?
C103 C101 C98 111.6(6) . . ?
C104 C101 C102 108.5(7) . . ?
C103 C101 C102 104.9(7) . . ?
C98 C101 C102 110.2(6) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C101 C104 H10J 109.5 . . ?
C101 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C101 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C107 C105 C100 115.1(4) . . ?
C107 C105 H10M 108.5 . . ?
C100 C105 H10M 108.5 . . ?
C107 C105 H10N 108.5 . . ?
C100 C105 H10N 108.5 . . ?
H10M C105 H10N 107.5 . . ?
O15 C106 C111 119.6(4) . . ?
O15 C106 C107 118.8(4) . . ?
C111 C106 C107 121.7(5) . . ?
C108 C107 C106 118.0(5) . . ?
C108 C107 C105 121.7(4) . . ?
C106 C107 C105 120.2(4) . . ?
C107 C108 C109 122.4(5) . . ?
C107 C108 H108 118.8 . . ?
C109 C108 H108 118.8 . . ?
C110 C109 C108 116.7(5) . . ?
C110 C109 C112 122.0(5) . . ?
C108 C109 C112 121.2(5) . . ?
C111 C110 C109 123.1(5) . . ?
C111 C110 H110 118.4 . . ?
C109 C110 H110 118.4 . . ?
C106 C111 C110 117.9(5) . . ?
C106 C111 C116 119.5(5) . . ?
C110 C111 C116 122.4(5) . . ?
C115 C112 C109 111.5(5) . . ?
C115 C112 C113 108.1(5) . . ?
C109 C112 C113 111.3(5) . . ?
C115 C112 C114 109.4(6) . . ?
C109 C112 C114 108.4(5) . . ?
C113 C112 C114 108.0(6) . . ?
C112 C113 H11C 109.5 . . ?
C112 C113 H11D 109.5 . . ?
H11C C113 H11D 109.5 . . ?
C112 C113 H11E 109.5 . . ?
H11C C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C112 C114 H11F 109.5 . . ?
C112 C114 H11G 109.5 . . ?
H11F C114 H11G 109.5 . . ?
C112 C114 H11H 109.5 . . ?
H11F C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C112 C115 H11I 109.5 . . ?
C112 C115 H11J 109.5 . . ?
H11I C115 H11J 109.5 . . ?
C112 C115 H11K 109.5 . . ?
H11I C115 H11K 109.5 . . ?
H11J C115 H11K 109.5 . . ?
C118 C116 C111 110.9(4) . . ?
C118 C116 H11L 109.5 . . ?
C111 C116 H11L 109.5 . . ?
C118 C116 H11M 109.5 . . ?
C111 C116 H11M 109.5 . . ?
H11L C116 H11M 108.0 . . ?
O16 C117 C118 120.7(5) . . ?
O16 C117 C122 118.8(5) . . ?
C118 C117 C122 120.5(5) . . ?
C119 C118 C117 118.6(5) . . ?
C119 C118 C116 119.8(5) . . ?
C117 C118 C116 121.6(5) . . ?
C118 C119 C120 122.8(6) . . ?
C118 C119 H119 118.6 . . ?
C120 C119 H119 118.6 . . ?
C121 C120 C119 116.7(5) . . ?
C121 C120 C123 121.2(5) . . ?
C119 C120 C123 122.1(6) . . ?
C122 C121 C120 123.3(5) . . ?
C122 C121 H121 118.4 . . ?
C120 C121 H121 118.4 . . ?
C121 C122 C117 118.1(5) . . ?
C121 C122 C127 122.7(5) . . ?
C117 C122 C127 119.0(4) . . ?
C125 C123 C120 108.7(8) . . ?
C26X C123 C120 110.4(13) . . ?
C26X C123 C24X 115.2(19) . . ?
C120 C123 C24X 113.5(11) . . ?
C125 C123 C126 115.2(11) . . ?
C120 C123 C126 107.9(8) . . ?
C125 C123 C124 109.8(11) . . ?
C120 C123 C124 110.5(6) . . ?
C126 C123 C124 104.7(8) . . ?
C26X C123 C25X 105.2(17) . . ?
C120 C123 C25X 111.6(8) . . ?
C24X C123 C25X 100.2(13) . . ?
C123 C124 H12A 109.5 . . ?
C123 C124 H12B 109.5 . . ?
H12A C124 H12B 109.5 . . ?
C123 C124 H12C 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
C123 C125 H12D 109.5 . . ?
C123 C125 H12E 109.5 . . ?
H12D C125 H12E 109.5 . . ?
C123 C125 H12F 109.5 . . ?
H12D C125 H12F 109.5 . . ?
H12E C125 H12F 109.5 . . ?
C123 C126 H12G 109.5 . . ?
C123 C126 H12H 109.5 . . ?
H12G C126 H12H 109.5 . . ?
C123 C126 H12I 109.5 . . ?
H12G C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
C123 C24X H24A 109.5 . . ?
C123 C24X H24B 109.5 . . ?
H24A C24X H24B 109.5 . . ?
C123 C24X H24C 109.5 . . ?
H24A C24X H24C 109.5 . . ?
H24B C24X H24C 109.5 . . ?
C123 C25X H25A 109.5 . . ?
C123 C25X H25B 109.5 . . ?
H25A C25X H25B 109.5 . . ?
C123 C25X H25C 109.5 . . ?
H25A C25X H25C 109.5 . . ?
H25B C25X H25C 109.5 . . ?
C123 C26X H26A 109.5 . . ?
C123 C26X H26B 109.5 . . ?
H26A C26X H26B 109.5 . . ?
C123 C26X H26C 109.5 . . ?
H26A C26X H26C 109.5 . . ?
H26B C26X H26C 109.5 . . ?
C122 C127 C129 117.5(4) . . ?
C122 C127 H12J 107.9 . . ?
C129 C127 H12J 107.9 . . ?
C122 C127 H12K 107.9 . . ?
C129 C127 H12K 107.9 . . ?
H12J C127 H12K 107.2 . . ?
O17 C128 C129 119.4(4) . . ?
O17 C128 C133 118.9(5) . . ?
C129 C128 C133 121.6(4) . . ?
C128 C129 C130 117.7(5) . . ?
C128 C129 C127 121.9(4) . . ?
C130 C129 C127 120.1(5) . . ?
C129 C130 C131 121.2(6) . . ?
C129 C130 H130 119.4 . . ?
C131 C130 H130 119.4 . . ?
C132 C131 C130 119.3(5) . . ?
C132 C131 C134 123.0(5) . . ?
C130 C131 C134 117.6(6) . . ?
C131 C132 C133 121.9(5) . . ?
C131 C132 H132 119.1 . . ?
C133 C132 H132 119.1 . . ?
C132 C133 C128 118.1(6) . . ?
C132 C133 C138 118.9(5) . . ?
C128 C133 C138 122.4(5) . . ?
C135 C134 C136 112.3(6) . . ?
C135 C134 C137 106.5(6) . . ?
C136 C134 C137 108.5(5) . . ?
C135 C134 C131 108.6(5) . . ?
C136 C134 C131 109.7(5) . . ?
C137 C134 C131 111.3(6) . . ?
C134 C135 H13A 109.5 . . ?
C134 C135 H13B 109.5 . . ?
H13A C135 H13B 109.5 . . ?
C134 C135 H13C 109.5 . . ?
H13A C135 H13C 109.5 . . ?
H13B C135 H13C 109.5 . . ?
C134 C136 H13D 109.5 . . ?
C134 C136 H13E 109.5 . . ?
H13D C136 H13E 109.5 . . ?
C134 C136 H13F 109.5 . . ?
H13D C136 H13F 109.5 . . ?
H13E C136 H13F 109.5 . . ?
C134 C137 H13G 109.5 . . ?
C134 C137 H13H 109.5 . . ?
H13G C137 H13H 109.5 . . ?
C134 C137 H13I 109.5 . . ?
H13G C137 H13I 109.5 . . ?
H13H C137 H13I 109.5 . . ?
C140 C138 C133 107.6(4) . . ?
C140 C138 H13J 110.2 . . ?
C133 C138 H13J 110.2 . . ?
C140 C138 H13K 110.2 . . ?
C133 C138 H13K 110.2 . . ?
H13J C138 H13K 108.5 . . ?
O18 C139 C144 120.0(5) . . ?
O18 C139 C140 119.5(5) . . ?
C144 C139 C140 120.5(4) . . ?
C139 C140 C141 118.5(5) . . ?
C139 C140 C138 121.0(4) . . ?
C141 C140 C138 120.1(5) . . ?
C142 C141 C140 122.7(5) . . ?
C142 C141 H141 118.6 . . ?
C140 C141 H141 118.6 . . ?
C143 C142 C141 117.1(5) . . ?
C143 C142 C145 123.3(5) . . ?
C141 C142 C145 119.6(5) . . ?
C142 C143 C144 122.4(5) . . ?
C142 C143 H143 118.8 . . ?
C144 C143 H143 118.8 . . ?
C139 C144 C143 118.7(5) . . ?
C139 C144 C149 120.6(4) . . ?
C143 C144 C149 120.7(5) . . ?
C146 C145 C148 109.9(5) . . ?
C146 C145 C147 108.0(5) . . ?
C148 C145 C147 108.5(5) . . ?
C146 C145 C142 110.3(4) . . ?
C148 C145 C142 108.2(4) . . ?
C147 C145 C142 111.8(5) . . ?
C145 C146 H14A 109.5 . . ?
C145 C146 H14B 109.5 . . ?
H14A C146 H14B 109.5 . . ?
C145 C146 H14C 109.5 . . ?
H14A C146 H14C 109.5 . . ?
H14B C146 H14C 109.5 . . ?
C145 C147 H14D 109.5 . . ?
C145 C147 H14E 109.5 . . ?
H14D C147 H14E 109.5 . . ?
C145 C147 H14F 109.5 . . ?
H14D C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
C145 C148 H14G 109.5 . . ?
C145 C148 H14H 109.5 . . ?
H14G C148 H14H 109.5 . . ?
C145 C148 H14I 109.5 . . ?
H14G C148 H14I 109.5 . . ?
H14H C148 H14I 109.5 . . ?
C144 C149 C151 114.4(4) . . ?
C144 C149 H14J 108.7 . . ?
C151 C149 H14J 108.7 . . ?
C144 C149 H14K 108.7 . . ?
C151 C149 H14K 108.7 . . ?
H14J C149 H14K 107.6 . . ?
O19 C150 C151 118.9(5) . . ?
O19 C150 C155 120.3(5) . . ?
C151 C150 C155 120.8(5) . . ?
C150 C151 C152 118.8(5) . . ?
C150 C151 C149 120.6(5) . . ?
C152 C151 C149 120.5(5) . . ?
C153 C152 C151 122.0(6) . . ?
C153 C152 H152 119.0 . . ?
C151 C152 H152 119.0 . . ?
C154 C153 C152 117.3(6) . . ?
C154 C153 C156 121.7(6) . . ?
C152 C153 C156 121.0(6) . . ?
C153 C154 C155 122.6(6) . . ?
C153 C154 H154 118.7 . . ?
C155 C154 H154 118.7 . . ?
C154 C155 C150 118.4(6) . . ?
C154 C155 C160 119.2(6) . . ?
C150 C155 C160 122.4(6) . . ?
C157 C156 C159 116.1(10) . . ?
C157 C156 C153 111.8(7) . . ?
C159 C156 C153 113.2(6) . . ?
C157 C156 C158 105.6(9) . . ?
C159 C156 C158 100.8(8) . . ?
C153 C156 C158 108.1(9) . . ?
C156 C157 H15A 109.5 . . ?
C156 C157 H15B 109.5 . . ?
H15A C157 H15B 109.5 . . ?
C156 C157 H15C 109.5 . . ?
H15A C157 H15C 109.5 . . ?
H15B C157 H15C 109.5 . . ?
C156 C158 H15D 109.5 . . ?
C156 C158 H15E 109.5 . . ?
H15D C158 H15E 109.5 . . ?
C156 C158 H15F 109.5 . . ?
H15D C158 H15F 109.5 . . ?
H15E C158 H15F 109.5 . . ?
C156 C159 H15G 109.5 . . ?
C156 C159 H15H 109.5 . . ?
H15G C159 H15H 109.5 . . ?
C156 C159 H15I 109.5 . . ?
H15G C159 H15I 109.5 . . ?
H15H C159 H15I 109.5 . . ?
C162 C160 C155 112.6(6) . . ?
C162 C160 H16A 109.1 . . ?
C155 C160 H16A 109.1 . . ?
C162 C160 H16B 109.1 . . ?
C155 C160 H16B 109.1 . . ?
H16A C160 H16B 107.8 . . ?
O20 C161 C166 118.9(5) . . ?
O20 C161 C162 118.9(5) . . ?
C166 C161 C162 122.2(5) . . ?
C163 C162 C161 117.2(6) . . ?
C163 C162 C160 123.0(6) . . ?
C161 C162 C160 119.7(6) . . ?
C164 C163 C162 123.1(7) . . ?
C164 C163 H163 118.4 . . ?
C162 C163 H163 118.4 . . ?
C163 C164 C165 117.5(6) . . ?
C163 C164 C167 123.6(8) . . ?
C165 C164 C167 118.9(8) . . ?
C166 C165 C164 122.2(7) . . ?
C166 C165 H165 118.9 . . ?
C164 C165 H165 118.9 . . ?
C165 C166 C161 117.6(6) . . ?
C165 C166 C171 122.0(6) . . ?
C161 C166 C171 120.4(5) . . ?
C168 C167 C164 113.0(10) . . ?
C17X C167 C164 115.9(13) . . ?
C17X C167 C16Y 119(2) . . ?
C164 C167 C16Y 106.6(13) . . ?
C17X C167 C16X 106(2) . . ?
C164 C167 C16X 112.2(12) . . ?
C16Y C167 C16X 94(2) . . ?
C168 C167 C169 119.1(14) . . ?
C164 C167 C169 108.1(9) . . ?
C168 C167 C170 114.1(13) . . ?
C164 C167 C170 106.5(8) . . ?
C169 C167 C170 94.1(10) . . ?
C167 C168 H16C 109.5 . . ?
C167 C168 H16D 109.5 . . ?
H16C C168 H16D 109.5 . . ?
C167 C168 H16E 109.5 . . ?
H16C C168 H16E 109.5 . . ?
H16D C168 H16E 109.5 . . ?
C167 C169 H16F 109.5 . . ?
C167 C169 H16G 109.5 . . ?
H16F C169 H16G 109.5 . . ?
C167 C169 H16H 109.5 . . ?
H16F C169 H16H 109.5 . . ?
H16G C169 H16H 109.5 . . ?
C167 C170 H17A 109.5 . . ?
C167 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
C167 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C167 C16X H16I 109.5 . . ?
C167 C16X H16J 109.5 . . ?
H16I C16X H16J 109.5 . . ?
C167 C16X H16K 109.5 . . ?
H16I C16X H16K 109.5 . . ?
H16J C16X H16K 109.5 . . ?
C167 C16Y H16L 109.5 . . ?
C167 C16Y H16M 109.5 . . ?
H16L C16Y H16M 109.5 . . ?
C167 C16Y H16N 109.5 . . ?
H16L C16Y H16N 109.5 . . ?
H16M C16Y H16N 109.5 . . ?
C167 C17X H17D 109.5 . . ?
C167 C17X H17E 109.5 . . ?
H17D C17X H17E 109.5 . . ?
C167 C17X H17F 109.5 . . ?
H17D C17X H17F 109.5 . . ?
H17E C17X H17F 109.5 . . ?
C166 C171 C173 114.9(5) . . ?
C166 C171 H17G 108.5 . . ?
C173 C171 H17G 108.5 . . ?
C166 C171 H17H 108.5 . . ?
C173 C171 H17H 108.5 . . ?
H17G C171 H17H 107.5 . . ?
C177 C172 O21 119.2(4) . . ?
C177 C172 C173 120.9(4) . . ?
O21 C172 C173 119.9(4) . . ?
C174 C173 C172 119.4(5) . . ?
C174 C173 C171 119.0(5) . . ?
C172 C173 C171 121.6(4) . . ?
C173 C174 C175 122.0(5) . . ?
C173 C174 H174 119.0 . . ?
C175 C174 H174 119.0 . . ?
C176 C175 C174 116.9(5) . . ?
C176 C175 C178 124.1(5) . . ?
C174 C175 C178 118.9(5) . . ?
C175 C176 C177 123.1(5) . . ?
C175 C176 H176 118.5 . . ?
C177 C176 H176 118.5 . . ?
C172 C177 C176 117.4(5) . . ?
C172 C177 C182 122.9(4) . . ?
C176 C177 C182 119.4(5) . . ?
C180 C178 C179 109.0(5) . . ?
C180 C178 C175 112.0(5) . . ?
C179 C178 C175 109.3(5) . . ?
C180 C178 C181 108.6(6) . . ?
C179 C178 C181 109.3(6) . . ?
C175 C178 C181 108.5(5) . . ?
C178 C179 H17I 109.5 . . ?
C178 C179 H17J 109.5 . . ?
H17I C179 H17J 109.5 . . ?
C178 C179 H17K 109.5 . . ?
H17I C179 H17K 109.5 . . ?
H17J C179 H17K 109.5 . . ?
C178 C180 H18D 109.5 . . ?
C178 C180 H18E 109.5 . . ?
H18D C180 H18E 109.5 . . ?
C178 C180 H18F 109.5 . . ?
H18D C180 H18F 109.5 . . ?
H18E C180 H18F 109.5 . . ?
C178 C181 H18G 109.5 . . ?
C178 C181 H18H 109.5 . . ?
H18G C181 H18H 109.5 . . ?
C178 C181 H18I 109.5 . . ?
H18G C181 H18I 109.5 . . ?
H18H C181 H18I 109.5 . . ?
C96 C182 C177 107.6(4) . . ?
C96 C182 H18J 110.2 . . ?
C177 C182 H18J 110.2 . . ?
C96 C182 H18K 110.2 . . ?
C177 C182 H18K 110.2 . . ?
H18J C182 H18K 108.5 . . ?
C185 N5 W3 161.2(5) . . ?
N5 C185 C186 167.4(9) . . ?
C185 C186 H18L 109.5 . . ?
C185 C186 H18M 109.5 . . ?
H18L C186 H18M 109.5 . . ?
C185 C186 H18N 109.5 . . ?
H18L C186 H18N 109.5 . . ?
H18M C186 H18N 109.5 . . ?
C187 N6 Nb2 145.2(4) . . ?
N6 C187 C188 179.4(6) . . ?
C187 C188 H18O 109.5 . . ?
C187 C188 H18P 109.5 . . ?
H18O C188 H18P 109.5 . . ?
C187 C188 H18Q 109.5 . . ?
H18O C188 H18Q 109.5 . . ?
H18P C188 H18Q 109.5 . . ?
C189 N7 W4 170.4(5) . . ?
N7 C189 C190 171.9(8) . . ?
C189 C190 H19G 109.5 . . ?
C189 C190 H19H 109.5 . . ?
H19G C190 H19H 109.5 . . ?
C189 C190 H19I 109.5 . . ?
H19G C190 H19I 109.5 . . ?
H19H C190 H19I 109.5 . . ?
O24 Li2 O21 110.2(4) . . ?
O24 Li2 O14 112.9(4) . . ?
O21 Li2 O14 107.7(4) . . ?
O24 Li2 N8 118.5(5) . . ?
O21 Li2 N8 103.4(4) . . ?
O14 Li2 N8 103.2(4) . . ?
O24 Li2 Nb2 29.50(16) . . ?
O21 Li2 Nb2 95.7(3) . . ?
O14 Li2 Nb2 94.9(3) . . ?
N8 Li2 Nb2 148.0(4) . . ?
C191 N8 Li2 132.4(5) . . ?
N8 C191 C192 178.2(7) . . ?
C191 C192 H19J 109.5 . . ?
C191 C192 H19K 109.5 . . ?
H19J C192 H19K 109.5 . . ?
C191 C192 H19L 109.5 . . ?
H19J C192 H19L 109.5 . . ?
H19K C192 H19L 109.5 . . ?
N9 C193 C194 178(2) . . ?
C193 C194 H19M 109.5 . . ?
C193 C194 H19N 109.5 . . ?
H19M C194 H19N 109.5 . . ?
C193 C194 H19O 109.5 . . ?
H19M C194 H19O 109.5 . . ?
H19N C194 H19O 109.5 . . ?
N10 C195 C196 178.5(11) . . ?
C195 C196 H19P 109.5 . . ?
C195 C196 H19Q 109.5 . . ?
H19P C196 H19Q 109.5 . . ?
C195 C196 H19R 109.5 . . ?
H19P C196 H19R 109.5 . . ?
H19Q C196 H19R 109.5 . . ?
N11 C197 C198 178.7(11) . . ?
C197 C198 H19S 109.5 . . ?
C197 C198 H19T 109.5 . . ?
H19S C198 H19T 109.5 . . ?
C197 C198 H19U 109.5 . . ?
H19S C198 H19U 109.5 . . ?
H19T C198 H19U 109.5 . . ?
N12 C199 C200 177.5(14) . . ?
C199 C200 H20G 109.5 . . ?
C199 C200 H20H 109.5 . . ?
H20G C200 H20H 109.5 . . ?
C199 C200 H20I 109.5 . . ?
H20G C200 H20I 109.5 . . ?
H20H C200 H20I 109.5 . . ?
N13 C201 C202 177.2(8) . . ?
C201 C202 H20J 109.5 . . ?
C201 C202 H20K 109.5 . . ?
H20J C202 H20K 109.5 . . ?
C201 C202 H20L 109.5 . . ?
H20J C202 H20L 109.5 . . ?
H20K C202 H20L 109.5 . . ?
N14 C203 C204 179.1(14) . . ?
C203 C204 H20M 109.5 . . ?
C203 C204 H20N 109.5 . . ?
H20M C204 H20N 109.5 . . ?
C203 C204 H20O 109.5 . . ?
H20M C204 H20O 109.5 . . ?
H20N C204 H20O 109.5 . . ?
N15 C205 C206 177(2) . . ?
C205 C206 H20P 109.5 . . ?
C205 C206 H20Q 109.5 . . ?
H20P C206 H20Q 109.5 . . ?
C205 C206 H20R 109.5 . . ?
H20P C206 H20R 109.5 . . ?
H20Q C206 H20R 109.5 . . ?
N16 C207 C208 175(3) . . ?
C207 C208 H20S 109.5 . . ?
C207 C208 H20T 109.5 . . ?
H20S C208 H20T 109.5 . . ?
C207 C208 H20U 109.5 . . ?
H20S C208 H20U 109.5 . . ?
H20T C208 H20U 109.5 . . ?
N17 C209 C210 172(3) . . ?
C209 C210 H21G 109.5 . . ?
C209 C210 H21H 109.5 . . ?
H21G C210 H21H 109.5 . . ?
C209 C210 H21I 109.5 . . ?
H21G C210 H21I 109.5 . . ?
H21H C210 H21I 109.5 . . ?

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
O9 W1 O10 Nb1 147.7(4) . . . . ?
O3 W1 O10 Nb1 -114.0(4) . . . . ?
O2 W1 O10 Nb1 -15.9(6) . . . . ?
O1 W1 O10 Nb1 50.8(4) . . . . ?
N1 W1 O10 Nb1 -33.2(4) . . . . ?
O5 Nb1 O11 Li1 131.4(3) . . . . ?
O4 Nb1 O11 Li1 -134.9(3) . . . . ?
O12 Nb1 O11 Li1 39.7(3) . . . . ?
O10 Nb1 O11 Li1 -44.6(3) . . . . ?
O13 W2 O12 Nb1 -147.8(4) . . . . ?
O6 W2 O12 Nb1 113.6(4) . . . . ?
O7 W2 O12 Nb1 16.8(6) . . . . ?
O8 W2 O12 Nb1 -50.6(4) . . . . ?
N3 W2 O12 Nb1 34.1(4) . . . . ?
Li1 O1 C1 C2 84.0(5) . . . . ?
W1 O1 C1 C2 -90.1(4) . . . . ?
Li1 O1 C1 C6 -96.8(5) . . . . ?
W1 O1 C1 C6 89.1(4) . . . . ?
O1 C1 C2 C3 174.2(4) . . . . ?
C6 C1 C2 C3 -5.0(7) . . . . ?
O1 C1 C2 C88 -12.2(7) . . . . ?
C6 C1 C2 C88 168.5(4) . . . . ?
C1 C2 C3 C4 3.0(7) . . . . ?
C88 C2 C3 C4 -170.8(5) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C2 C3 C4 C7 -179.4(5) . . . . ?
C3 C4 C5 C6 -1.3(8) . . . . ?
C7 C4 C5 C6 178.2(5) . . . . ?
C4 C5 C6 C1 -0.7(7) . . . . ?
C4 C5 C6 C11 178.4(5) . . . . ?
C2 C1 C6 C5 4.0(7) . . . . ?
O1 C1 C6 C5 -175.3(4) . . . . ?
C2 C1 C6 C11 -175.1(4) . . . . ?
O1 C1 C6 C11 5.6(6) . . . . ?
C5 C4 C7 C8 163.7(5) . . . . ?
C3 C4 C7 C8 -16.8(8) . . . . ?
C5 C4 C7 C9 42.6(7) . . . . ?
C3 C4 C7 C9 -137.9(6) . . . . ?
C5 C4 C7 C10 -75.7(7) . . . . ?
C3 C4 C7 C10 103.7(6) . . . . ?
C5 C6 C11 C13 79.0(6) . . . . ?
C1 C6 C11 C13 -101.9(5) . . . . ?
W1 O2 C12 C13 88.1(6) . . . . ?
W1 O2 C12 C17 -92.6(6) . . . . ?
O2 C12 C13 C14 176.6(4) . . . . ?
C17 C12 C13 C14 -2.7(7) . . . . ?
O2 C12 C13 C11 -6.5(7) . . . . ?
C17 C12 C13 C11 174.2(4) . . . . ?
C6 C11 C13 C14 -132.2(5) . . . . ?
C6 C11 C13 C12 50.9(6) . . . . ?
C12 C13 C14 C15 0.5(8) . . . . ?
C11 C13 C14 C15 -176.4(5) . . . . ?
C13 C14 C15 C16 1.2(8) . . . . ?
C13 C14 C15 C18 177.5(5) . . . . ?
C14 C15 C16 C17 -0.8(8) . . . . ?
C18 C15 C16 C17 -177.0(6) . . . . ?
C15 C16 C17 C12 -1.4(8) . . . . ?
C15 C16 C17 C22 175.7(5) . . . . ?
O2 C12 C17 C16 -176.2(4) . . . . ?
C13 C12 C17 C16 3.1(7) . . . . ?
O2 C12 C17 C22 6.7(7) . . . . ?
C13 C12 C17 C22 -173.9(4) . . . . ?
C16 C15 C18 C21 114.6(9) . . . . ?
C14 C15 C18 C21 -61.5(10) . . . . ?
C16 C15 C18 C20X -33(3) . . . . ?
C14 C15 C18 C20X 151(2) . . . . ?
C16 C15 C18 C20 -11.9(11) . . . . ?
C14 C15 C18 C20 172.0(8) . . . . ?
C16 C15 C18 C19X -172.8(16) . . . . ?
C14 C15 C18 C19X 11.1(18) . . . . ?
C16 C15 C18 C19 -123.9(8) . . . . ?
C14 C15 C18 C19 60.0(9) . . . . ?
C16 C15 C18 C21X 80.0(14) . . . . ?
C14 C15 C18 C21X -96.1(14) . . . . ?
C16 C17 C22 C24 -91.2(6) . . . . ?
C12 C17 C22 C24 85.8(6) . . . . ?
W1 O3 C23 C24 82.6(6) . . . . ?
W1 O3 C23 C28 -98.8(5) . . . . ?
O3 C23 C24 C25 -178.5(4) . . . . ?
C28 C23 C24 C25 2.9(7) . . . . ?
O3 C23 C24 C22 1.1(7) . . . . ?
C28 C23 C24 C22 -177.5(4) . . . . ?
C17 C22 C24 C25 85.2(5) . . . . ?
C17 C22 C24 C23 -94.4(5) . . . . ?
C23 C24 C25 C26 -1.6(7) . . . . ?
C22 C24 C25 C26 178.8(4) . . . . ?
C24 C25 C26 C27 0.1(7) . . . . ?
C24 C25 C26 C29 -177.5(5) . . . . ?
C25 C26 C27 C28 0.0(7) . . . . ?
C29 C26 C27 C28 177.6(5) . . . . ?
C26 C27 C28 C23 1.4(7) . . . . ?
C26 C27 C28 C33 -175.3(4) . . . . ?
O3 C23 C28 C27 178.6(4) . . . . ?
C24 C23 C28 C27 -2.8(7) . . . . ?
O3 C23 C28 C33 -4.6(6) . . . . ?
C24 C23 C28 C33 174.0(4) . . . . ?
C25 C26 C29 C30 -26.9(7) . . . . ?
C27 C26 C29 C30 155.6(5) . . . . ?
C25 C26 C29 C31 93.5(6) . . . . ?
C27 C26 C29 C31 -84.0(6) . . . . ?
C25 C26 C29 C32 -146.5(5) . . . . ?
C27 C26 C29 C32 36.0(7) . . . . ?
C27 C28 C33 C35 -35.2(6) . . . . ?
C23 C28 C33 C35 148.2(4) . . . . ?
Nb1 O4 C34 C35 -95.3(5) . . . . ?
Nb1 O4 C34 C39 82.5(6) . . . . ?
O4 C34 C35 C36 179.0(4) . . . . ?
C39 C34 C35 C36 1.2(7) . . . . ?
O4 C34 C35 C33 1.6(6) . . . . ?
C39 C34 C35 C33 -176.1(4) . . . . ?
C28 C33 C35 C34 -95.9(5) . . . . ?
C28 C33 C35 C36 86.9(5) . . . . ?
C34 C35 C36 C37 1.5(8) . . . . ?
C33 C35 C36 C37 178.9(5) . . . . ?
C35 C36 C37 C38 -2.1(8) . . . . ?
C35 C36 C37 C40 -179.7(5) . . . . ?
C36 C37 C38 C39 -0.1(8) . . . . ?
C40 C37 C38 C39 177.4(5) . . . . ?
C37 C38 C39 C34 2.7(7) . . . . ?
C37 C38 C39 C44 -171.7(5) . . . . ?
O4 C34 C39 C38 179.0(4) . . . . ?
C35 C34 C39 C38 -3.2(7) . . . . ?
O4 C34 C39 C44 -6.6(6) . . . . ?
C35 C34 C39 C44 171.2(4) . . . . ?
C36 C37 C40 C42 -175.0(8) . . . . ?
C38 C37 C40 C42 7.6(10) . . . . ?
C36 C37 C40 C43 57.9(9) . . . . ?
C38 C37 C40 C43 -119.6(7) . . . . ?
C36 C37 C40 C41 -59.1(9) . . . . ?
C38 C37 C40 C41 123.4(7) . . . . ?
C38 C39 C44 C46 82.1(5) . . . . ?
C34 C39 C44 C46 -92.3(5) . . . . ?
Nb1 O5 C45 C46 -82.4(6) . . . . ?
Nb1 O5 C45 C50 95.4(6) . . . . ?
O5 C45 C46 C47 -176.9(4) . . . . ?
C50 C45 C46 C47 5.3(7) . . . . ?
O5 C45 C46 C44 11.2(7) . . . . ?
C50 C45 C46 C44 -166.6(4) . . . . ?
C39 C44 C46 C45 86.9(5) . . . . ?
C39 C44 C46 C47 -85.0(5) . . . . ?
C45 C46 C47 C48 -3.7(7) . . . . ?
C44 C46 C47 C48 168.4(4) . . . . ?
C46 C47 C48 C49 -0.6(7) . . . . ?
C46 C47 C48 C51 -178.3(5) . . . . ?
C47 C48 C49 C50 3.4(7) . . . . ?
C51 C48 C49 C50 -178.9(5) . . . . ?
C48 C49 C50 C45 -1.8(7) . . . . ?
C48 C49 C50 C55 -177.3(4) . . . . ?
O5 C45 C50 C49 179.6(4) . . . . ?
C46 C45 C50 C49 -2.7(7) . . . . ?
O5 C45 C50 C55 -5.0(6) . . . . ?
C46 C45 C50 C55 172.8(4) . . . . ?
C49 C48 C51 C53 131.7(6) . . . . ?
C47 C48 C51 C53 -50.7(7) . . . . ?
C49 C48 C51 C54 10.0(7) . . . . ?
C47 C48 C51 C54 -172.4(5) . . . . ?
C49 C48 C51 C52 -108.7(6) . . . . ?
C47 C48 C51 C52 69.0(6) . . . . ?
C49 C50 C55 C57 -79.5(5) . . . . ?
C45 C50 C55 C57 105.1(5) . . . . ?
W2 O6 C56 C61 -81.0(6) . . . . ?
W2 O6 C56 C57 100.6(5) . . . . ?
O6 C56 C57 C58 180.0(4) . . . . ?
C61 C56 C57 C58 1.6(7) . . . . ?
O6 C56 C57 C55 4.0(6) . . . . ?
C61 C56 C57 C55 -174.4(4) . . . . ?
C50 C55 C57 C58 37.5(6) . . . . ?
C50 C55 C57 C56 -146.7(4) . . . . ?
C56 C57 C58 C59 -0.4(7) . . . . ?
C55 C57 C58 C59 175.5(4) . . . . ?
C57 C58 C59 C60 -0.4(7) . . . . ?
C57 C58 C59 C62 -176.8(5) . . . . ?
C58 C59 C60 C61 0.1(8) . . . . ?
C62 C59 C60 C61 176.3(5) . . . . ?
O6 C56 C61 C60 179.7(4) . . . . ?
C57 C56 C61 C60 -1.9(7) . . . . ?
O6 C56 C61 C66 1.2(8) . . . . ?
C57 C56 C61 C66 179.5(5) . . . . ?
C59 C60 C61 C56 1.1(8) . . . . ?
C59 C60 C61 C66 179.7(5) . . . . ?
C60 C59 C62 C64 -106.1(7) . . . . ?
C58 C59 C62 C64 70.1(7) . . . . ?
C60 C59 C62 C65 16.9(8) . . . . ?
C58 C59 C62 C65 -167.0(5) . . . . ?
C60 C59 C62 C63 136.0(6) . . . . ?
C58 C59 C62 C63 -47.8(7) . . . . ?
C56 C61 C66 C68 91.4(6) . . . . ?
C60 C61 C66 C68 -87.1(6) . . . . ?
W2 O7 C67 C72 -88.6(6) . . . . ?
W2 O7 C67 C68 92.6(7) . . . . ?
O7 C67 C68 C69 178.1(5) . . . . ?
C72 C67 C68 C69 -0.6(8) . . . . ?
O7 C67 C68 C66 -6.1(7) . . . . ?
C72 C67 C68 C66 175.2(5) . . . . ?
C61 C66 C68 C69 90.0(6) . . . . ?
C61 C66 C68 C67 -85.5(6) . . . . ?
C67 C68 C69 C70 -1.6(8) . . . . ?
C66 C68 C69 C70 -177.2(5) . . . . ?
C68 C69 C70 C71 2.3(8) . . . . ?
C68 C69 C70 C73 -178.5(5) . . . . ?
C69 C70 C71 C72 -1.0(9) . . . . ?
C73 C70 C71 C72 179.8(5) . . . . ?
O7 C67 C72 C71 -176.8(5) . . . . ?
C68 C67 C72 C71 1.9(8) . . . . ?
O7 C67 C72 C77 5.4(8) . . . . ?
C68 C67 C72 C77 -175.9(5) . . . . ?
C70 C71 C72 C67 -1.1(9) . . . . ?
C70 C71 C72 C77 176.6(6) . . . . ?
C69 C70 C73 C76 170.0(7) . . . . ?
C71 C70 C73 C76 -10.9(9) . . . . ?
C69 C70 C73 C74 -70.3(9) . . . . ?
C71 C70 C73 C74 108.8(8) . . . . ?
C69 C70 C73 C75 50.1(8) . . . . ?
C71 C70 C73 C75 -130.7(7) . . . . ?
C67 C72 C77 C79 -51.6(7) . . . . ?
C71 C72 C77 C79 130.7(6) . . . . ?
Li1 O8 C78 C79 97.9(5) . . . . ?
W2 O8 C78 C79 -88.4(5) . . . . ?
Li1 O8 C78 C83 -82.5(6) . . . . ?
W2 O8 C78 C83 91.2(5) . . . . ?
O8 C78 C79 C80 174.7(5) . . . . ?
C83 C78 C79 C80 -4.9(9) . . . . ?
O8 C78 C79 C77 -5.3(8) . . . . ?
C83 C78 C79 C77 175.0(5) . . . . ?
C72 C77 C79 C78 103.2(6) . . . . ?
C72 C77 C79 C80 -76.9(7) . . . . ?
C78 C79 C80 C81 -2.0(10) . . . . ?
C77 C79 C80 C81 178.1(6) . . . . ?
C79 C80 C81 C82 5.6(11) . . . . ?
C79 C80 C81 C84 -176.4(7) . . . . ?
C80 C81 C82 C83 -2.5(12) . . . . ?
C84 C81 C82 C83 179.5(7) . . . . ?
C81 C82 C83 C78 -4.0(10) . . . . ?
C81 C82 C83 C88 171.0(7) . . . . ?
C79 C78 C83 C82 7.8(9) . . . . ?
O8 C78 C83 C82 -171.8(5) . . . . ?
C79 C78 C83 C88 -167.0(5) . . . . ?
O8 C78 C83 C88 13.4(8) . . . . ?
C82 C81 C84 C86X -61.0(19) . . . . ?
C80 C81 C84 C86X 121.1(18) . . . . ?
C82 C81 C84 C85X 67.6(17) . . . . ?
C80 C81 C84 C85X -110.3(16) . . . . ?
C82 C81 C84 C85 107.6(11) . . . . ?
C80 C81 C84 C85 -70.4(11) . . . . ?
C82 C81 C84 C87 -132.1(10) . . . . ?
C80 C81 C84 C87 50.0(13) . . . . ?
C82 C81 C84 C86 -14.6(12) . . . . ?
C80 C81 C84 C86 167.4(9) . . . . ?
C82 C81 C84 C87X 173.8(13) . . . . ?
C80 C81 C84 C87X -4.1(15) . . . . ?
C82 C83 C88 C2 -80.9(7) . . . . ?
C78 C83 C88 C2 93.9(6) . . . . ?
C1 C2 C88 C83 -96.6(5) . . . . ?
C3 C2 C88 C83 76.9(5) . . . . ?
O22 W3 O23 Nb2 -147.5(4) . . . . ?
O16 W3 O23 Nb2 112.6(4) . . . . ?
O15 W3 O23 Nb2 13.8(7) . . . . ?
O14 W3 O23 Nb2 -50.6(4) . . . . ?
N5 W3 O23 Nb2 33.9(4) . . . . ?
O17 Nb2 O24 Li2 132.1(4) . . . . ?
O18 Nb2 O24 Li2 -134.0(4) . . . . ?
O25 Nb2 O24 Li2 -44.6(4) . . . . ?
O23 Nb2 O24 Li2 39.4(4) . . . . ?
O26 W4 O25 Nb2 147.3(4) . . . . ?
O20 W4 O25 Nb2 -21.0(7) . . . . ?
O19 W4 O25 Nb2 -115.4(4) . . . . ?
O21 W4 O25 Nb2 50.6(4) . . . . ?
N7 W4 O25 Nb2 -34.3(4) . . . . ?
Li2 O14 C95 C96 -81.0(5) . . . . ?
W3 O14 C95 C96 97.3(5) . . . . ?
Li2 O14 C95 C100 95.7(5) . . . . ?
W3 O14 C95 C100 -86.0(5) . . . . ?
O14 C95 C96 C97 -177.0(4) . . . . ?
C100 C95 C96 C97 6.4(7) . . . . ?
O14 C95 C96 C182 8.7(7) . . . . ?
C100 C95 C96 C182 -167.9(5) . . . . ?
C95 C96 C97 C98 -4.4(8) . . . . ?
C182 C96 C97 C98 170.2(5) . . . . ?
C96 C97 C98 C99 0.5(9) . . . . ?
C96 C97 C98 C101 -179.5(5) . . . . ?
C97 C98 C99 C100 1.3(9) . . . . ?
C101 C98 C99 C100 -178.6(5) . . . . ?
C98 C99 C100 C95 0.7(8) . . . . ?
C98 C99 C100 C105 -176.8(5) . . . . ?
C96 C95 C100 C99 -4.7(7) . . . . ?
O14 C95 C100 C99 178.7(4) . . . . ?
C96 C95 C100 C105 172.7(5) . . . . ?
O14 C95 C100 C105 -4.0(7) . . . . ?
C99 C98 C101 C104 103.3(8) . . . . ?
C97 C98 C101 C104 -76.7(9) . . . . ?
C99 C98 C101 C103 -21.7(9) . . . . ?
C97 C98 C101 C103 158.3(7) . . . . ?
C99 C98 C101 C102 -137.8(7) . . . . ?
C97 C98 C101 C102 42.3(8) . . . . ?
C99 C100 C105 C107 -81.3(6) . . . . ?
C95 C100 C105 C107 101.4(6) . . . . ?
W3 O15 C106 C111 90.6(6) . . . . ?
W3 O15 C106 C107 -88.6(6) . . . . ?
O15 C106 C107 C108 -177.7(4) . . . . ?
C111 C106 C107 C108 3.1(7) . . . . ?
O15 C106 C107 C105 5.7(6) . . . . ?
C111 C106 C107 C105 -173.5(4) . . . . ?
C100 C105 C107 C108 131.0(5) . . . . ?
C100 C105 C107 C106 -52.5(6) . . . . ?
C106 C107 C108 C109 -2.1(7) . . . . ?
C105 C107 C108 C109 174.4(5) . . . . ?
C107 C108 C109 C110 0.4(8) . . . . ?
C107 C108 C109 C112 177.4(5) . . . . ?
C108 C109 C110 C111 0.5(8) . . . . ?
C112 C109 C110 C111 -176.5(5) . . . . ?
O15 C106 C111 C110 178.5(4) . . . . ?
C107 C106 C111 C110 -2.3(7) . . . . ?
O15 C106 C111 C116 -6.0(7) . . . . ?
C107 C106 C111 C116 173.1(4) . . . . ?
C109 C110 C111 C106 0.5(8) . . . . ?
C109 C110 C111 C116 -174.8(5) . . . . ?
C110 C109 C112 C115 -31.8(7) . . . . ?
C108 C109 C112 C115 151.4(5) . . . . ?
C110 C109 C112 C113 -152.6(5) . . . . ?
C108 C109 C112 C113 30.6(8) . . . . ?
C110 C109 C112 C114 88.8(7) . . . . ?
C108 C109 C112 C114 -88.1(7) . . . . ?
C106 C111 C116 C118 -89.0(6) . . . . ?
C110 C111 C116 C118 86.3(6) . . . . ?
W3 O16 C117 C118 -82.4(7) . . . . ?
W3 O16 C117 C122 99.8(6) . . . . ?
O16 C117 C118 C119 -176.7(5) . . . . ?
C122 C117 C118 C119 1.0(8) . . . . ?
O16 C117 C118 C116 5.2(7) . . . . ?
C122 C117 C118 C116 -177.1(5) . . . . ?
C111 C116 C118 C119 -88.6(6) . . . . ?
C111 C116 C118 C117 89.5(6) . . . . ?
C117 C118 C119 C120 -1.3(9) . . . . ?
C116 C118 C119 C120 176.8(5) . . . . ?
C118 C119 C120 C121 0.1(9) . . . . ?
C118 C119 C120 C123 178.1(6) . . . . ?
C119 C120 C121 C122 1.5(9) . . . . ?
C123 C120 C121 C122 -176.6(6) . . . . ?
C120 C121 C122 C117 -1.7(8) . . . . ?
C120 C121 C122 C127 174.6(5) . . . . ?
O16 C117 C122 C121 178.2(5) . . . . ?
C118 C117 C122 C121 0.4(7) . . . . ?
O16 C117 C122 C127 1.7(7) . . . . ?
C118 C117 C122 C127 -176.1(5) . . . . ?
C121 C120 C123 C125 76.6(13) . . . . ?
C119 C120 C123 C125 -101.3(12) . . . . ?
C121 C120 C123 C26X -79.3(19) . . . . ?
C119 C120 C123 C26X 102.8(19) . . . . ?
C121 C120 C123 C24X 149.7(15) . . . . ?
C119 C120 C123 C24X -28.2(16) . . . . ?
C121 C120 C123 C126 -49.0(10) . . . . ?
C119 C120 C123 C126 133.1(8) . . . . ?
C121 C120 C123 C124 -162.9(8) . . . . ?
C119 C120 C123 C124 19.2(10) . . . . ?
C121 C120 C123 C25X 37.4(13) . . . . ?
C119 C120 C123 C25X -140.6(12) . . . . ?
C121 C122 C127 C129 40.0(7) . . . . ?
C117 C122 C127 C129 -143.7(5) . . . . ?
Nb2 O17 C128 C129 96.3(7) . . . . ?
Nb2 O17 C128 C133 -80.7(7) . . . . ?
O17 C128 C129 C130 -179.3(4) . . . . ?
C133 C128 C129 C130 -2.4(7) . . . . ?
O17 C128 C129 C127 -5.9(7) . . . . ?
C133 C128 C129 C127 171.0(4) . . . . ?
C122 C127 C129 C128 108.3(5) . . . . ?
C122 C127 C129 C130 -78.5(6) . . . . ?
C128 C129 C130 C131 -2.3(7) . . . . ?
C127 C129 C130 C131 -175.8(5) . . . . ?
C129 C130 C131 C132 4.0(8) . . . . ?
C129 C130 C131 C134 -178.9(5) . . . . ?
C130 C131 C132 C133 -0.9(8) . . . . ?
C134 C131 C132 C133 -177.8(5) . . . . ?
C131 C132 C133 C128 -3.7(8) . . . . ?
C131 C132 C133 C138 167.7(5) . . . . ?
O17 C128 C133 C132 -177.7(4) . . . . ?
C129 C128 C133 C132 5.4(7) . . . . ?
O17 C128 C133 C138 11.3(7) . . . . ?
C129 C128 C133 C138 -165.7(5) . . . . ?
C132 C131 C134 C135 -119.4(7) . . . . ?
C130 C131 C134 C135 63.6(7) . . . . ?
C132 C131 C134 C136 117.5(6) . . . . ?
C130 C131 C134 C136 -59.5(7) . . . . ?
C132 C131 C134 C137 -2.6(8) . . . . ?
C130 C131 C134 C137 -179.6(5) . . . . ?
C132 C133 C138 C140 -84.2(6) . . . . ?
C128 C133 C138 C140 86.7(6) . . . . ?
Nb2 O18 C139 C144 -94.4(6) . . . . ?
Nb2 O18 C139 C140 83.6(6) . . . . ?
O18 C139 C140 C141 -180.0(5) . . . . ?
C144 C139 C140 C141 -2.0(8) . . . . ?
O18 C139 C140 C138 -7.0(8) . . . . ?
C144 C139 C140 C138 171.0(5) . . . . ?
C133 C138 C140 C139 -92.3(6) . . . . ?
C133 C138 C140 C141 80.6(6) . . . . ?
C139 C140 C141 C142 2.1(8) . . . . ?
C138 C140 C141 C142 -171.0(5) . . . . ?
C140 C141 C142 C143 -0.2(8) . . . . ?
C140 C141 C142 C145 178.4(5) . . . . ?
C141 C142 C143 C144 -1.8(7) . . . . ?
C145 C142 C143 C144 179.7(5) . . . . ?
O18 C139 C144 C143 178.1(4) . . . . ?
C140 C139 C144 C143 0.2(7) . . . . ?
O18 C139 C144 C149 -0.7(7) . . . . ?
C140 C139 C144 C149 -178.6(5) . . . . ?
C142 C143 C144 C139 1.8(7) . . . . ?
C142 C143 C144 C149 -179.4(5) . . . . ?
C143 C142 C145 C146 119.4(6) . . . . ?
C141 C142 C145 C146 -59.1(6) . . . . ?
C143 C142 C145 C148 -120.3(6) . . . . ?
C141 C142 C145 C148 61.2(7) . . . . ?
C143 C142 C145 C147 -0.8(7) . . . . ?
C141 C142 C145 C147 -179.3(5) . . . . ?
C139 C144 C149 C151 -94.0(6) . . . . ?
C143 C144 C149 C151 87.3(6) . . . . ?
W4 O19 C150 C151 -97.1(6) . . . . ?
W4 O19 C150 C155 83.6(8) . . . . ?
O19 C150 C151 C152 177.6(6) . . . . ?
C155 C150 C151 C152 -3.1(9) . . . . ?
O19 C150 C151 C149 -5.0(9) . . . . ?
C155 C150 C151 C149 174.3(6) . . . . ?
C144 C149 C151 C150 147.3(5) . . . . ?
C144 C149 C151 C152 -35.4(8) . . . . ?
C150 C151 C152 C153 1.0(10) . . . . ?
C149 C151 C152 C153 -176.4(7) . . . . ?
C151 C152 C153 C154 1.5(12) . . . . ?
C151 C152 C153 C156 -179.4(8) . . . . ?
C152 C153 C154 C155 -2.0(13) . . . . ?
C156 C153 C154 C155 178.8(8) . . . . ?
C153 C154 C155 C150 0.0(12) . . . . ?
C153 C154 C155 C160 -178.7(8) . . . . ?
O19 C150 C155 C154 -178.1(6) . . . . ?
C151 C150 C155 C154 2.6(10) . . . . ?
O19 C150 C155 C160 0.5(10) . . . . ?
C151 C150 C155 C160 -178.7(6) . . . . ?
C154 C153 C156 C157 -59.1(14) . . . . ?
C152 C153 C156 C157 121.7(10) . . . . ?
C154 C153 C156 C159 167.5(10) . . . . ?
C152 C153 C156 C159 -11.6(14) . . . . ?
C154 C153 C156 C158 56.7(11) . . . . ?
C152 C153 C156 C158 -122.5(9) . . . . ?
C154 C155 C160 C162 84.4(8) . . . . ?
C150 C155 C160 C162 -94.2(8) . . . . ?
W4 O20 C161 C166 87.8(7) . . . . ?
W4 O20 C161 C162 -93.9(7) . . . . ?
O20 C161 C162 C163 -175.2(5) . . . . ?
C166 C161 C162 C163 3.1(9) . . . . ?
O20 C161 C162 C160 8.9(9) . . . . ?
C166 C161 C162 C160 -172.8(6) . . . . ?
C155 C160 C162 C163 -92.3(8) . . . . ?
C155 C160 C162 C161 83.3(8) . . . . ?
C161 C162 C163 C164 0.2(10) . . . . ?
C160 C162 C163 C164 176.0(7) . . . . ?
C162 C163 C164 C165 -2.5(11) . . . . ?
C162 C163 C164 C167 177.9(7) . . . . ?
C163 C164 C165 C166 1.7(10) . . . . ?
C167 C164 C165 C166 -178.7(6) . . . . ?
C164 C165 C166 C161 1.4(9) . . . . ?
C164 C165 C166 C171 -176.7(6) . . . . ?
O20 C161 C166 C165 174.5(5) . . . . ?
C162 C161 C166 C165 -3.8(8) . . . . ?
O20 C161 C166 C171 -7.4(8) . . . . ?
C162 C161 C166 C171 174.3(5) . . . . ?
C163 C164 C167 C168 112.5(16) . . . . ?
C165 C164 C167 C168 -67.1(16) . . . . ?
C163 C164 C167 C17X -70(2) . . . . ?
C165 C164 C167 C17X 110(2) . . . . ?
C163 C164 C167 C16Y 65(2) . . . . ?
C165 C164 C167 C16Y -114(2) . . . . ?
C163 C164 C167 C16X 167(2) . . . . ?
C165 C164 C167 C16X -12(2) . . . . ?
C163 C164 C167 C169 -21.4(12) . . . . ?
C165 C164 C167 C169 159.0(9) . . . . ?
C163 C164 C167 C170 -121.4(11) . . . . ?
C165 C164 C167 C170 58.9(12) . . . . ?
C165 C166 C171 C173 -128.3(5) . . . . ?
C161 C166 C171 C173 53.7(7) . . . . ?
Li2 O21 C172 C177 80.7(6) . . . . ?
W4 O21 C172 C177 -94.3(5) . . . . ?
Li2 O21 C172 C173 -98.7(6) . . . . ?
W4 O21 C172 C173 86.3(5) . . . . ?
C177 C172 C173 C174 4.5(9) . . . . ?
O21 C172 C173 C174 -176.2(5) . . . . ?
C177 C172 C173 C171 -174.0(5) . . . . ?
O21 C172 C173 C171 5.4(8) . . . . ?
C166 C171 C173 C174 77.9(7) . . . . ?
C166 C171 C173 C172 -103.7(6) . . . . ?
C172 C173 C174 C175 0.6(9) . . . . ?
C171 C173 C174 C175 179.0(6) . . . . ?
C173 C174 C175 C176 -3.5(9) . . . . ?
C173 C174 C175 C178 178.3(6) . . . . ?
C174 C175 C176 C177 1.5(9) . . . . ?
C178 C175 C176 C177 179.6(6) . . . . ?
O21 C172 C177 C176 174.4(5) . . . . ?
C173 C172 C177 C176 -6.2(8) . . . . ?
O21 C172 C177 C182 -11.6(8) . . . . ?
C173 C172 C177 C182 167.7(5) . . . . ?
C175 C176 C177 C172 3.2(9) . . . . ?
C175 C176 C177 C182 -171.0(5) . . . . ?
C176 C175 C178 C180 1.4(9) . . . . ?
C174 C175 C178 C180 179.5(6) . . . . ?
C176 C175 C178 C179 -119.6(7) . . . . ?
C174 C175 C178 C179 58.5(8) . . . . ?
C176 C175 C178 C181 121.3(7) . . . . ?
C174 C175 C178 C181 -60.7(8) . . . . ?
C95 C96 C182 C177 99.1(5) . . . . ?
C97 C96 C182 C177 -75.2(6) . . . . ?
C172 C177 C182 C96 -94.3(6) . . . . ?
C176 C177 C182 C96 79.6(6) . . . . ?
W3 N5 C185 C186 41(4) . . . . ?

_refine_diff_density_max         2.231
_refine_diff_density_min         -2.569
_refine_diff_density_rms         0.108


