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#$Date: 2022-06-09 00:58:18 +0300 (Thu, 09 Jun 2022) $
#$Revision: 275924 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/02/7130204.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7130204
loop_
_publ_author_name
'Xing, Tian'
'Derbyshire, Max'
'Elsegood, Mark Robert James'
'Redshaw, Carl'
_publ_section_title
;
 Mixed-metal calix[8]arene complexes: Structure, and ring opening
 polymerization studies
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02236B
_journal_year                    2022
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-06 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                108.9456(6)
_cell_angle_beta                 102.2931(5)
_cell_angle_gamma                110.7940(6)
_cell_formula_units_Z            4
_cell_length_a                   20.98734(13)
_cell_length_b                   22.70548(17)
_cell_length_c                   25.64355(11)
_cell_measurement_reflns_used    130275
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.27
_cell_measurement_theta_min      2.30
_cell_volume                     10033.28(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_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_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            219603
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.070
_diffrn_reflns_theta_min         2.316
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    5.568
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   gaussian
_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_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4416
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.231
_refine_diff_density_min         -2.569
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.000067(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2528
_refine_ls_number_reflns         37666
_refine_ls_number_restraints     876
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0594P)²+31.5393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34182
_reflns_number_total             37666
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02236b2.cif
_cod_data_source_block           4dot4MeCN
_cod_original_cell_volume        10033.27(12)
_cod_database_code               7130204
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.697
_shelx_estimated_absorpt_t_max   0.808
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . .
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'
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_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_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) . . . . ?
