# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_phosphor_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2429482'
loop_
_audit_author_name
_audit_author_address
'Renbo Fang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2025-03-12 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_audit_creation_date             2025-03-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C48 H40 Nb2 O64 P8 S2 V14, C2 H8 N, C2 H7 N, 0.25[]'
_chemical_formula_sum            'C82 H161 N13 Nb2 O72 P8 S2 V14'
_chemical_formula_weight         3692.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'V O P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.4212(4)
_cell_length_b                   25.9376(5)
_cell_length_c                   29.3062(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.117(2)
_cell_angle_gamma                90
_cell_volume                     13993.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31854
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9050
_cell_measurement_theta_min      2.3310
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.86a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7504
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.786
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            105343
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.786
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.005
_diffrn_reflns_theta_min         2.029
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.786
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  29.00   0.50    5.00    --    3.55 -99.00  60.00   54
  2  ω     -7.00  70.00   0.50    5.00    --    3.55  57.00 120.00  154
  3  ω    -17.00  36.00   0.50    5.00    --    3.55 -99.00 -60.00  106
  4  ω    -62.00  -1.00   0.50    5.00    --   -6.91 -38.00-150.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0222533000
_diffrn_orient_matrix_UB_12      0.0219117000
_diffrn_orient_matrix_UB_13      0.0031888000
_diffrn_orient_matrix_UB_21      0.0299832000
_diffrn_orient_matrix_UB_22      0.0163331000
_diffrn_orient_matrix_UB_23      -0.0040414000
_diffrn_orient_matrix_UB_31      -0.0095552000
_diffrn_orient_matrix_UB_32      0.0001722000
_diffrn_orient_matrix_UB_33      -0.0236799000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23624
_reflns_number_total             35067
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.977
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         35067
_refine_ls_number_restraints     726
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0995P)²+41.2099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2129
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C7 \\sim C13 \\sim C31 \\sim C37 \\sim C1 \\sim C8 \\sim C43 \\sim C25 \\sim
C12 \\sim C10 \\sim C19 \\sim C14 \\sim C9 \\sim C11 \\sim C44 \\sim C38 \\sim
C30 \\sim C24 \\sim C20 \\sim C29 \\sim C6 \\sim C47 \\sim C27 \\sim C35 \\sim
C23 \\sim C4 \\sim C21 \\sim C42 \\sim C32 \\sim C36 \\sim C16 \\sim C18 \\sim
C48 \\sim C45 \\sim C15 \\sim C50 \\sim C33 \\sim C17 \\sim C39 \\sim C49 \\sim
C2 \\sim C28 \\sim C26 \\sim C22 \\sim C41 \\sim C40 \\sim C34 \\sim C46 \\sim
C3 \\sim C5: within 4A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 4A
3. Others
 Fixed Sof: H1B(0.5) H1A(0.5) C51(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C52(0.5)
 H52A(0.5) H52B(0.5) H52C(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5) C53(0.5)
 H53A(0.5) H53B(0.5) H53C(0.5)
4.a Riding coordinates:
 N1(H1B), N1(H1A)
4.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B)
4.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C8(H8), C44(H44), C45(H45), C46(H46),
 C47(H47), C48(H48), C30(H30), C26(H26), C27(H27), C28(H28), C29(H29), C24(H24),
  C20(H20), C21(H21), C22(H22), C23(H23), C36(H36), C35(H35), C34(H34),
 C33(H33), C32(H32), C18(H18), C17(H17), C16(H16), C15(H15), C14(H14), C2(H2),
 C6(H6), C5(H5), C4(H4), C3(H3), C41(H41), C42(H42), C38(H38), C39(H39),
 C40(H40)
4.d Fitted hexagon refined as free rotating group:
 C9(C10,C11,C12,C7,C8), C44(C45,C46,C47,C48,C43), C30(C25,C26,C27,C28,C29),
 C24(C19,C20,C21,C22,C23), C36(C35,C34,C33,C32,C31), C18(C17,C16,C15,C14,C13),
 C2(C1,C6,C5,C4,C3), C41(C42,C37,C38,C39,C40)
4.e Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C54(H54A,H54B,H54C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb2 Nb 0.45656(3) 0.70184(2) 0.07090(2) 0.04617(12) Uani 1 1 d . . . . .
Nb1 Nb 0.55004(3) 0.71092(2) 0.41577(2) 0.05188(14) Uani 1 1 d . . . . .
V7 V 0.31268(4) 0.76061(3) 0.09568(3) 0.03296(17) Uani 1 1 d . . . . .
V4 V 0.71237(4) 0.72303(3) 0.38549(3) 0.03646(18) Uani 1 1 d . . . . .
V9 V 0.62623(5) 0.71789(3) 0.06864(3) 0.03902(19) Uani 1 1 d . . . . .
V10 V 0.53447(4) 0.59377(3) 0.08563(3) 0.03982(19) Uani 1 1 d . . . . .
V6 V 0.34166(5) 0.62084(3) 0.10610(3) 0.03869(19) Uani 1 1 d . . . . .
V8 V 0.49297(5) 0.82087(3) 0.08727(3) 0.03889(19) Uani 1 1 d . . . . .
V2 V 0.39907(5) 0.76977(4) 0.41151(3) 0.04089(19) Uani 1 1 d . . . . .
V3 V 0.57540(5) 0.82767(3) 0.38501(3) 0.04036(19) Uani 1 1 d . . . . .
V5 V 0.61303(5) 0.60128(3) 0.38959(3) 0.0439(2) Uani 1 1 d . . . . .
V1 V 0.42146(5) 0.62873(4) 0.40683(3) 0.0487(2) Uani 1 1 d . . . . .
V14 V 0.30393(5) 0.85640(4) 0.25531(3) 0.0512(2) Uani 1 1 d . . . . .
V11 V 0.77972(5) 0.66765(4) 0.21918(3) 0.0512(2) Uani 1 1 d . . . . .
V12 V 0.76308(5) 0.78713(4) 0.21727(3) 0.0512(2) Uani 1 1 d . . . . .
V13 V 0.22811(5) 0.75040(5) 0.26576(4) 0.0578(3) Uani 1 1 d . . . . .
P6 P 0.36455(8) 0.86556(5) 0.15095(5) 0.0443(3) Uani 1 1 d . . . . .
P3 P 0.71455(8) 0.82489(5) 0.31881(5) 0.0442(3) Uani 1 1 d . . . . .
P2 P 0.41898(8) 0.86936(5) 0.34333(5) 0.0435(3) Uani 1 1 d . . . . .
P7 P 0.66076(8) 0.82363(6) 0.12765(5) 0.0462(3) Uani 1 1 d . . . . .
P5 P 0.23181(9) 0.68605(6) 0.16904(5) 0.0517(3) Uani 1 1 d . . . . .
P8 P 0.69718(8) 0.62126(6) 0.12808(6) 0.0504(3) Uani 1 1 d . . . . .
P4 P 0.74683(8) 0.62215(6) 0.32176(5) 0.0499(3) Uani 1 1 d . . . . .
S2 S 0.42777(10) 0.52157(6) 0.14049(7) 0.0679(4) Uani 1 1 d . . . . .
P1 P 0.28355(10) 0.69089(7) 0.36010(6) 0.0613(4) Uani 1 1 d . . . . .
S1 S 0.48107(11) 0.52752(7) 0.35532(8) 0.0762(5) Uani 1 1 d . . . . .
O37 O 0.35070(19) 0.69234(14) 0.08860(13) 0.0449(8) Uani 1 1 d . . . . .
O41 O 0.43845(19) 0.62416(14) 0.08157(13) 0.0451(8) Uani 1 1 d . . . . .
O3 O 0.62942(19) 0.76451(14) 0.40042(13) 0.0456(8) Uani 1 1 d . . . . .
O16 O 0.5010(2) 0.86321(15) 0.34517(13) 0.0491(9) Uani 1 1 d . . . . .
O2 O 0.5020(2) 0.78211(14) 0.40774(14) 0.0489(9) Uani 1 1 d . . . . .
O39 O 0.53677(19) 0.75581(14) 0.06870(13) 0.0464(8) Uani 1 1 d . . . . .
O38 O 0.4112(2) 0.77375(14) 0.08007(13) 0.0469(8) Uani 1 1 d . . . . .
O51 O 0.3125(2) 0.82405(15) 0.13286(14) 0.0524(9) Uani 1 1 d . . . . .
O52 O 0.4410(2) 0.85894(15) 0.13482(13) 0.0503(9) Uani 1 1 d . . . . .
O26 O 0.3915(2) 0.87416(16) 0.29371(13) 0.0508(9) Uani 1 1 d . . . . .
O54 O 0.6780(2) 0.77514(15) 0.10087(15) 0.0534(9) Uani 1 1 d . . . . .
O40 O 0.5538(2) 0.66403(14) 0.06878(14) 0.0496(9) Uani 1 1 d . . . . .
O63 O 0.3652(2) 0.86868(16) 0.20299(13) 0.0547(10) Uani 1 1 d . . . . .
O17 O 0.6404(2) 0.84191(16) 0.33387(14) 0.0542(10) Uani 1 1 d . . . . .
O18 O 0.7405(2) 0.77470(14) 0.34038(14) 0.0494(9) Uani 1 1 d . . . . .
O50 O 0.2453(2) 0.73396(16) 0.14119(15) 0.0559(10) Uani 1 1 d . . . . .
O47 O 0.4377(2) 0.70178(17) 0.00781(13) 0.0542(10) Uani 1 1 d . . . . .
O27 O 0.7131(2) 0.82185(17) 0.26667(14) 0.0580(10) Uani 1 1 d . . . . .
O19 O 0.7617(2) 0.67374(15) 0.34487(15) 0.0552(10) Uani 1 1 d . . . . .
O53 O 0.5806(2) 0.83640(16) 0.12576(14) 0.0544(10) Uani 1 1 d . . . . .
O15 O 0.3801(2) 0.82528(16) 0.36728(14) 0.0550(10) Uani 1 1 d . . . . .
O61 O 0.7165(2) 0.62356(17) 0.17931(15) 0.0601(11) Uani 1 1 d . . . . .
O49 O 0.2785(3) 0.64066(17) 0.15601(15) 0.0633(11) Uani 1 1 d . . . . .
O4 O 0.6429(2) 0.67155(14) 0.40021(14) 0.0524(9) Uani 1 1 d . . . . .
O55 O 0.6910(2) 0.67456(15) 0.10707(14) 0.0536(9) Uani 1 1 d . . . . .
O42 O 0.2897(2) 0.59418(16) 0.06792(15) 0.0581(10) Uani 1 1 d . . . . .
O1 O 0.4386(2) 0.70143(15) 0.41935(15) 0.0542(10) Uani 1 1 d . . . . .
O34 O 0.7866(2) 0.72895(17) 0.25843(14) 0.0591(10) Uani 1 1 d . . . . .
O62 O 0.6883(2) 0.82050(17) 0.17717(14) 0.0584(10) Uani 1 1 d . . . . .
O28 O 0.7418(2) 0.62686(17) 0.27005(15) 0.0586(10) Uani 1 1 d . . . . .
O35 O 0.2497(2) 0.80303(18) 0.22040(14) 0.0607(11) Uani 1 1 d . . . . .
O64 O 0.2423(3) 0.69659(19) 0.21970(15) 0.0676(12) Uani 1 1 d . . . . .
O8 O 0.5977(3) 0.86851(16) 0.42391(14) 0.0617(11) Uani 1 1 d . . . . .
O43 O 0.2625(2) 0.77307(18) 0.04952(14) 0.0625(11) Uani 1 1 d . . . . .
O44 O 0.4913(3) 0.85789(17) 0.04353(15) 0.0676(12) Uani 1 1 d . . . . .
O11 O 0.5696(3) 0.71284(18) 0.47674(14) 0.0631(11) Uani 1 1 d . . . . .
O56 O 0.6290(2) 0.58930(16) 0.12013(18) 0.0666(12) Uani 1 1 d . . . . .
O5 O 0.5251(2) 0.63229(16) 0.41083(15) 0.0562(10) Uani 1 1 d . . . . .
O20 O 0.6782(2) 0.59605(17) 0.33781(15) 0.0615(11) Uani 1 1 d . . . . .
O58 O 0.3734(2) 0.56351(16) 0.14765(15) 0.0609(11) Uani 1 1 d . . . . .
O36 O 0.7624(3) 0.72641(18) 0.17771(15) 0.0636(11) Uani 1 1 d . . . . .
O48 O 0.4795(3) 0.70374(19) 0.14690(16) 0.0683(12) Uani 1 1 d . . . . .
O45 O 0.6605(3) 0.7182(2) 0.01884(14) 0.0667(12) Uani 1 1 d . . . . .
O33 O 0.2749(2) 0.8061(2) 0.30087(15) 0.0647(12) Uani 1 1 d . . . . .
O13 O 0.3370(3) 0.6466(2) 0.36633(18) 0.0742(13) Uani 1 1 d . . . . .
O14 O 0.3097(2) 0.74018(18) 0.38306(17) 0.0649(11) Uani 1 1 d . . . . .
O46 O 0.5434(3) 0.55796(19) 0.04081(18) 0.0742(14) Uani 1 1 d . . . . .
O9 O 0.7678(2) 0.72848(19) 0.42979(16) 0.0677(12) Uani 1 1 d . . . . .
O57 O 0.5004(2) 0.54546(17) 0.13264(18) 0.0698(13) Uani 1 1 d . . . . .
O32 O 0.8597(2) 0.6481(2) 0.21263(18) 0.0779(14) Uani 1 1 d . . . . .
O30 O 0.2515(3) 0.9045(2) 0.25880(17) 0.0799(15) Uani 1 1 d . . . . .
O31 O 0.8362(2) 0.8178(2) 0.21057(18) 0.0766(14) Uani 1 1 d . . . . .
O10 O 0.6506(3) 0.56959(19) 0.43102(17) 0.0792(15) Uani 1 1 d . . . . .
O22 O 0.4273(3) 0.5672(2) 0.3656(2) 0.0815(15) Uani 1 1 d . . . . .
O25 O 0.2660(3) 0.6983(2) 0.30950(16) 0.0775(14) Uani 1 1 d . . . . .
O21 O 0.5551(3) 0.5503(2) 0.3528(2) 0.0850(16) Uani 1 1 d . . . . .
O12 O 0.5285(3) 0.7062(2) 0.33662(18) 0.0903(17) Uani 1 1 d . . . . .
O7 O 0.3738(3) 0.7905(2) 0.46037(16) 0.0798(15) Uani 1 1 d . . . . .
O29 O 0.1440(3) 0.7538(3) 0.2742(2) 0.0883(17) Uani 1 1 d . . . . .
O6 O 0.3917(3) 0.6049(2) 0.45333(19) 0.0921(17) Uani 1 1 d . . . . .
O60 O 0.4332(4) 0.4894(3) 0.1798(3) 0.127(3) Uani 1 1 d . . . . .
O59 O 0.4064(4) 0.4955(2) 0.0959(2) 0.104(2) Uani 1 1 d . . . . .
N2 N 0.6902(4) 0.8011(3) 0.4906(3) 0.095(2) Uani 1 1 d . . . . .
H2A H 0.663714 0.792564 0.465744 0.115 Uiso 1 1 calc R U . . .
H2B H 0.710242 0.772394 0.501861 0.115 Uiso 1 1 calc R U . . .
O24 O 0.4622(4) 0.5040(4) 0.3125(3) 0.142(3) Uani 1 1 d . . . . .
C9 C 0.4191(2) 0.98757(18) 0.43434(14) 0.0733(16) Uani 1 1 d G U . . .
H9 H 0.449383 1.000181 0.457838 0.088 Uiso 1 1 calc R U . . .
C10 C 0.3517(2) 1.01028(16) 0.42525(16) 0.0718(15) Uani 1 1 d G U . . .
H10 H 0.337000 1.038091 0.442670 0.086 Uiso 1 1 calc R U . . .
C11 C 0.3064(2) 0.99143(17) 0.39012(17) 0.0781(16) Uani 1 1 d G U . . .
H11 H 0.261368 1.006624 0.384043 0.094 Uiso 1 1 calc R U . . .
C12 C 0.3284(2) 0.94986(17) 0.36408(15) 0.0696(15) Uani 1 1 d G U . . .
H12 H 0.298119 0.937246 0.340584 0.084 Uiso 1 1 calc R U . . .
C7 C 0.3958(2) 0.92715(14) 0.37317(14) 0.0554(13) Uani 1 1 d G U . . .
C8 C 0.44109(19) 0.94600(17) 0.40830(15) 0.0666(14) Uani 1 1 d G U . . .
H8 H 0.486135 0.930802 0.414377 0.080 Uiso 1 1 calc R U . . .
C44 C 0.8156(3) 0.5555(2) 0.12372(17) 0.099(2) Uani 1 1 d G U . . .
H44 H 0.807777 0.548308 0.154240 0.119 Uiso 1 1 calc R U . . .
C45 C 0.8715(3) 0.5311(2) 0.1016(2) 0.111(2) Uani 1 1 d G U . . .
H45 H 0.901092 0.507535 0.117305 0.133 Uiso 1 1 calc R U . . .
C46 C 0.8831(3) 0.5419(3) 0.0560(2) 0.117(2) Uani 1 1 d G U . . .
H46 H 0.920484 0.525540 0.041174 0.140 Uiso 1 1 calc R U . . .
C47 C 0.8388(4) 0.5771(3) 0.03250(17) 0.117(2) Uani 1 1 d G U . . .
H47 H 0.846562 0.584316 0.001979 0.141 Uiso 1 1 calc R U . . .
C48 C 0.7829(3) 0.6015(2) 0.05463(19) 0.106(2) Uani 1 1 d G U . . .
H48 H 0.753247 0.625088 0.038913 0.127 Uiso 1 1 calc R U . . .
C43 C 0.7713(3) 0.5907(2) 0.10024(19) 0.0884(19) Uani 1 1 d G U . . .
C30 C 0.1198(3) 0.6234(3) 0.1359(3) 0.129(2) Uani 1 1 d G U . . .
H30 H 0.156380 0.601143 0.127091 0.155 Uiso 1 1 calc R U . . .
C25 C 0.1376(2) 0.6697(3) 0.1573(3) 0.108(2) Uani 1 1 d G U . . .
C26 C 0.0830(3) 0.7029(2) 0.1705(3) 0.131(3) Uani 1 1 d G U . . .
H26 H 0.094869 0.733935 0.184782 0.157 Uiso 1 1 calc R U . . .
C27 C 0.0105(3) 0.6898(3) 0.1622(3) 0.136(3) Uani 1 1 d G U . . .
H27 H -0.026040 0.711976 0.170976 0.164 Uiso 1 1 calc R U . . .
C28 C -0.0073(2) 0.6434(3) 0.1408(3) 0.130(3) Uani 1 1 d G U . . .
H28 H -0.055740 0.634600 0.135227 0.156 Uiso 1 1 calc R U . . .
C29 C 0.0474(3) 0.6102(2) 0.1276(3) 0.134(3) Uani 1 1 d G U . . .
H29 H 0.035469 0.579183 0.113285 0.161 Uiso 1 1 calc R U . . .
C24 C 0.8852(4) 0.5823(3) 0.3135(2) 0.123(2) Uani 1 1 d G U . . .
H24 H 0.889671 0.605724 0.289744 0.147 Uiso 1 1 calc R U . . .
C19 C 0.8209(3) 0.5797(3) 0.3368(2) 0.094(2) Uani 1 1 d G U . . .
C20 C 0.8141(3) 0.5446(3) 0.3722(2) 0.127(2) Uani 1 1 d G U . . .
H20 H 0.771126 0.542878 0.387799 0.152 Uiso 1 1 calc R U . . .
C21 C 0.8717(4) 0.5121(3) 0.3844(2) 0.132(2) Uani 1 1 d G U . . .
H21 H 0.867139 0.488655 0.408098 0.158 Uiso 1 1 calc R U . . .
C22 C 0.9359(3) 0.5147(3) 0.3611(3) 0.124(2) Uani 1 1 d G U . . .
H22 H 0.974418 0.492967 0.369221 0.148 Uiso 1 1 calc R U . . .
C23 C 0.9427(3) 0.5498(3) 0.3256(3) 0.129(2) Uani 1 1 d G U . . .
H23 H 0.985685 0.551501 0.310044 0.154 Uiso 1 1 calc R U . . .
C36 C 0.3678(3) 0.9538(2) 0.0976(2) 0.109(2) Uani 1 1 d G U . . .
H36 H 0.412696 0.942224 0.088323 0.131 Uiso 1 1 calc R U . . .
C35 C 0.3385(4) 0.9992(2) 0.0796(2) 0.118(2) Uani 1 1 d G U . . .
H35 H 0.363811 1.017899 0.058238 0.142 Uiso 1 1 calc R U . . .
C34 C 0.2714(4) 1.0166(2) 0.0934(2) 0.114(2) Uani 1 1 d G U . . .
H34 H 0.251852 1.046899 0.081374 0.137 Uiso 1 1 calc R U . . .
C33 C 0.2337(3) 0.9886(2) 0.1253(2) 0.112(2) Uani 1 1 d G U . . .
H33 H 0.188777 1.000223 0.134595 0.134 Uiso 1 1 calc R U . . .
C32 C 0.2629(3) 0.9433(2) 0.1433(2) 0.106(2) Uani 1 1 d G U . . .
H32 H 0.237661 0.924547 0.164681 0.128 Uiso 1 1 calc R U . . .
C31 C 0.3300(3) 0.92588(18) 0.1295(2) 0.0792(17) Uani 1 1 d G U . . .
C18 C 0.8517(3) 0.86493(18) 0.3258(2) 0.0960(19) Uani 1 1 d G U . . .
H18 H 0.865836 0.834471 0.311909 0.115 Uiso 1 1 calc R U . . .
C17 C 0.9032(2) 0.9023(2) 0.3375(2) 0.101(2) Uani 1 1 d G U . . .
H17 H 0.951854 0.896765 0.331451 0.121 Uiso 1 1 calc R U . . .
C16 C 0.8821(3) 0.94778(19) 0.3582(2) 0.0964(19) Uani 1 1 d G U . . .
H16 H 0.916621 0.972755 0.366044 0.116 Uiso 1 1 calc R U . . .
C15 C 0.8095(3) 0.95599(17) 0.3672(2) 0.100(2) Uani 1 1 d G U . . .
H15 H 0.795371 0.986451 0.381094 0.119 Uiso 1 1 calc R U . . .
C14 C 0.7580(2) 0.9187(2) 0.3555(2) 0.0884(18) Uani 1 1 d G U . . .
H14 H 0.709353 0.924158 0.361552 0.106 Uiso 1 1 calc R U . . .
C13 C 0.7791(2) 0.87314(17) 0.33479(19) 0.0679(15) Uani 1 1 d G U . . .
C50 C 0.6416(7) 0.8223(5) 0.5245(4) 0.128(4) Uani 1 1 d . U . . .
H50A H 0.632474 0.858016 0.518001 0.192 Uiso 1 1 calc R U . . .
H50B H 0.663934 0.818953 0.554449 0.192 Uiso 1 1 calc R U . . .
H50C H 0.596490 0.803657 0.523160 0.192 Uiso 1 1 calc R U . . .
C49 C 0.7498(6) 0.8369(4) 0.4769(4) 0.114(3) Uani 1 1 d . U . . .
H49A H 0.781137 0.819316 0.456553 0.171 Uiso 1 1 calc R U . . .
H49B H 0.777471 0.847804 0.503590 0.171 Uiso 1 1 calc R U . . .
H49C H 0.728986 0.866548 0.461737 0.171 Uiso 1 1 calc R U . . .
C2 C 0.1890(4) 0.6885(3) 0.4316(2) 0.135(3) Uani 1 1 d G U . . .
H2 H 0.222960 0.709199 0.447063 0.161 Uiso 1 1 calc R U . . .
C1 C 0.2008(3) 0.6730(3) 0.3870(2) 0.108(2) Uani 1 1 d G U . . .
C6 C 0.1500(4) 0.6421(3) 0.3639(2) 0.139(3) Uani 1 1 d G U . . .
H6 H 0.157847 0.631712 0.334085 0.167 Uiso 1 1 calc R U . . .
C5 C 0.0874(4) 0.6267(3) 0.3852(3) 0.147(3) Uani 1 1 d G U . . .
H5 H 0.053459 0.605990 0.369728 0.176 Uiso 1 1 calc R U . . .
C4 C 0.0757(4) 0.6422(4) 0.4298(3) 0.139(3) Uani 1 1 d G U . . .
H4 H 0.033820 0.631873 0.444038 0.167 Uiso 1 1 calc R U . . .
C3 C 0.1264(4) 0.6731(4) 0.4529(2) 0.139(3) Uani 1 1 d G U . . .
H3 H 0.118570 0.683477 0.482706 0.167 Uiso 1 1 calc R U . . .
O23 O 0.4828(6) 0.4900(4) 0.3930(4) 0.187(5) Uani 1 1 d . . . . .
C41 C 0.7230(4) 0.9269(3) 0.03374(17) 0.113(2) Uani 1 1 d G U . . .
H41 H 0.708836 0.935540 0.003911 0.136 Uiso 1 1 calc R U . . .
C42 C 0.6863(3) 0.8884(2) 0.05653(19) 0.103(2) Uani 1 1 d G U . . .
H42 H 0.647648 0.871303 0.041954 0.124 Uiso 1 1 calc R U . . .
C37 C 0.7074(3) 0.8756(2) 0.10111(18) 0.0832(18) Uani 1 1 d G U . . .
C38 C 0.7652(3) 0.9012(2) 0.12290(17) 0.099(2) Uani 1 1 d G U . . .
H38 H 0.779331 0.892602 0.152731 0.118 Uiso 1 1 calc R U . . .
C39 C 0.8019(3) 0.9397(2) 0.1001(2) 0.112(2) Uani 1 1 d G U . . .
H39 H 0.840520 0.956839 0.114689 0.134 Uiso 1 1 calc R U . . .
C40 C 0.7807(4) 0.9526(2) 0.0555(2) 0.113(2) Uani 1 1 d G U . . .
H40 H 0.805273 0.978309 0.040279 0.136 Uiso 1 1 calc R U . . .
N1 N 0.3615(6) 0.3516(4) 0.0925(3) 0.123(3) Uani 1 1 d . . . . .
H1B H 0.318013 0.360954 0.084754 0.148 Uiso 0.5 1 d R U P A 2
H1A H 0.376443 0.320174 0.092434 0.148 Uiso 0.5 1 d R U P B 1
C51 C 0.4152(9) 0.3711(6) 0.0634(5) 0.081(5) Uani 0.5 1 d . . P C 2
H51A H 0.410037 0.407794 0.060642 0.121 Uiso 0.5 1 calc R U P C 2
H51B H 0.409114 0.355548 0.033733 0.121 Uiso 0.5 1 calc R U P C 2
H51C H 0.462643 0.363048 0.076047 0.121 Uiso 0.5 1 calc R U P C 2
C52 C 0.3589(9) 0.3771(6) 0.1379(5) 0.082(5) Uani 0.5 1 d . . P C 1
H52A H 0.401052 0.367519 0.156256 0.123 Uiso 0.5 1 calc R U P C 1
H52B H 0.315939 0.366291 0.152881 0.123 Uiso 0.5 1 calc R U P C 1
H52C H 0.358010 0.413801 0.133982 0.123 Uiso 0.5 1 calc R U P C 1
C54 C 0.2882(9) 0.3595(11) 0.0729(7) 0.117(8) Uani 0.5 1 d . . P C 1
H54A H 0.287207 0.390142 0.054555 0.175 Uiso 0.5 1 calc R U P C 1
H54B H 0.254696 0.363070 0.097048 0.175 Uiso 0.5 1 calc R U P C 1
H54C H 0.274461 0.330383 0.054259 0.175 Uiso 0.5 1 calc R U P C 1
C53 C 0.3674(14) 0.2932(6) 0.0994(7) 0.111(7) Uani 0.5 1 d . . P C 2
H53A H 0.371329 0.276555 0.070369 0.167 Uiso 0.5 1 calc R U P C 2
H53B H 0.324872 0.280843 0.113962 0.167 Uiso 0.5 1 calc R U P C 2
H53C H 0.409690 0.285504 0.118357 0.167 Uiso 0.5 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb2 O37 2.051(4) . ?
Nb2 O41 2.068(4) . ?
Nb2 O39 2.038(4) . ?
Nb2 O38 2.066(4) . ?
Nb2 O40 2.045(4) . ?
Nb2 O47 1.869(4) . ?
Nb2 O48 2.252(5) . ?
Nb1 O3 2.079(4) . ?
Nb1 O2 2.058(4) . ?
Nb1 O4 2.058(4) . ?
Nb1 O1 2.074(4) . ?
Nb1 O11 1.810(4) . ?
Nb1 O5 2.094(4) . ?
Nb1 O12 2.342(5) . ?
V7 O37 1.918(4) . ?
V7 O38 1.918(4) . ?
V7 O51 1.974(4) . ?
V7 O50 1.979(4) . ?
V7 O43 1.642(4) . ?
V4 O3 1.932(4) . ?
V4 O18 1.966(4) . ?
V4 O19 1.989(4) . ?
V4 O4 1.909(4) . ?
V4 O9 1.628(4) . ?
V9 O39 1.919(4) . ?
V9 O54 1.985(4) . ?
V9 O40 1.932(4) . ?
V9 O55 1.964(4) . ?
V9 O45 1.612(4) . ?
V10 O41 1.936(4) . ?
V10 O40 1.925(4) . ?
V10 O56 1.985(4) . ?
V10 O46 1.622(4) . ?
V10 O57 1.981(5) . ?
V6 O37 1.933(4) . ?
V6 O41 1.949(4) . ?
V6 O49 1.970(4) . ?
V6 O42 1.602(4) . ?
V6 O58 1.996(4) . ?
V8 O39 1.956(4) . ?
V8 O38 1.946(4) . ?
V8 O52 1.983(4) . ?
V8 O53 1.976(4) . ?
V8 O44 1.601(4) . ?
V2 O2 1.930(4) . ?
V2 O15 1.960(4) . ?
V2 O1 1.927(4) . ?
V2 O14 1.973(4) . ?
V2 O7 1.614(4) . ?
V3 O3 1.961(4) . ?
V3 O16 1.993(4) . ?
V3 O2 1.933(4) . ?
V3 O17 1.987(4) . ?
V3 O8 1.599(4) . ?
V5 O4 1.926(4) . ?
V5 O5 1.931(4) . ?
V5 O20 1.974(4) . ?
V5 O10 1.602(5) . ?
V5 O21 1.991(5) . ?
V1 O1 1.945(4) . ?
V1 O5 1.911(4) . ?
V1 O13 1.977(5) . ?
V1 O22 2.008(5) . ?
V1 O6 1.611(5) . ?
V14 O26 1.987(4) . ?
V14 O63 1.963(4) . ?
V14 O35 1.971(4) . ?
V14 O33 1.955(5) . ?
V14 O30 1.583(4) . ?
V11 O61 1.981(4) . ?
V11 O34 1.964(4) . ?
V11 O28 1.977(4) . ?
V11 O36 1.968(5) . ?
V11 O32 1.576(4) . ?
V12 O27 1.963(4) . ?
V12 O34 1.970(5) . ?
V12 O62 1.977(4) . ?
V12 O36 1.955(5) . ?
V12 O31 1.582(4) . ?
V13 O35 1.957(5) . ?
V13 O64 1.966(5) . ?
V13 O33 1.955(5) . ?
V13 O25 1.973(5) . ?
V13 O29 1.581(5) . ?
P6 O51 1.524(4) . ?
P6 O52 1.511(4) . ?
P6 O63 1.527(4) . ?
P6 C31 1.794(4) . ?
P3 O17 1.517(4) . ?
P3 O18 1.517(4) . ?
P3 O27 1.529(4) . ?
P3 C13 1.777(3) . ?
P2 O16 1.519(4) . ?
P2 O26 1.527(4) . ?
P2 O15 1.533(4) . ?
P2 C7 1.795(3) . ?
P7 O54 1.522(4) . ?
P7 O53 1.512(4) . ?
P7 O62 1.522(4) . ?
P7 C37 1.791(4) . ?
P5 O50 1.512(5) . ?
P5 O49 1.516(4) . ?
P5 O64 1.515(5) . ?
P5 C25 1.807(4) . ?
P8 O61 1.531(5) . ?
P8 O55 1.516(4) . ?
P8 O56 1.515(4) . ?
P8 C43 1.799(4) . ?
P4 O19 1.520(4) . ?
P4 O28 1.520(5) . ?
P4 O20 1.524(4) . ?
P4 C19 1.795(4) . ?
S2 O58 1.498(4) . ?
S2 O57 1.500(5) . ?
S2 O60 1.423(6) . ?
S2 O59 1.510(7) . ?
P1 O13 1.520(5) . ?
P1 O14 1.515(5) . ?
P1 O25 1.518(5) . ?
P1 C1 1.804(5) . ?
S1 O22 1.467(5) . ?
S1 O21 1.490(5) . ?
S1 O24 1.427(7) . ?
S1 O23 1.471(10) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C50 1.467(12) . ?
N2 C49 1.505(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C9 C8 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 H8 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.3900 . ?
C44 C43 1.3900 . ?
C45 H45 0.9300 . ?
C45 C46 1.3900 . ?
C46 H46 0.9300 . ?
C46 C47 1.3900 . ?
C47 H47 0.9300 . ?
C47 C48 1.3900 . ?
C48 H48 0.9300 . ?
C48 C43 1.3900 . ?
C30 H30 0.9300 . ?
C30 C25 1.3900 . ?
C30 C29 1.3900 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C24 H24 0.9300 . ?
C24 C19 1.3900 . ?
C24 C23 1.3900 . ?
C19 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.3900 . ?
C36 C31 1.3900 . ?
C35 H35 0.9300 . ?
C35 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C32 1.3900 . ?
C32 H32 0.9300 . ?
C32 C31 1.3900 . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C18 C13 1.3900 . ?
C17 H17 0.9300 . ?
C17 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C2 H2 0.9300 . ?
C2 C1 1.3900 . ?
C2 C3 1.3900 . ?
C1 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.3900 . ?
C41 C40 1.3900 . ?
C42 H42 0.9300 . ?
C42 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 H38 0.9300 . ?
C38 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
C40 H40 0.9300 . ?
N1 H1B 0.8599 . ?
N1 H1A 0.8601 . ?
N1 C51 1.423(15) . ?
N1 C52 1.489(16) . ?
N1 C54 1.463(19) . ?
N1 C53 1.532(18) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?

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
O37 Nb2 O41 71.62(14) . . ?
O37 Nb2 O38 71.47(14) . . ?
O37 Nb2 O48 84.16(17) . . ?
O41 Nb2 O48 84.10(16) . . ?
O39 Nb2 O37 141.96(14) . . ?
O39 Nb2 O41 142.67(15) . . ?
O39 Nb2 O38 71.42(15) . . ?
O39 Nb2 O40 72.04(15) . . ?
O39 Nb2 O48 84.62(17) . . ?
O38 Nb2 O41 142.35(15) . . ?
O38 Nb2 O48 85.05(17) . . ?
O40 Nb2 O37 142.38(15) . . ?
O40 Nb2 O41 71.56(15) . . ?
O40 Nb2 O38 142.77(15) . . ?
O40 Nb2 O48 84.71(17) . . ?
O47 Nb2 O37 96.09(17) . . ?
O47 Nb2 O41 97.10(17) . . ?
O47 Nb2 O39 94.47(17) . . ?
O47 Nb2 O38 93.90(17) . . ?
O47 Nb2 O40 95.79(17) . . ?
O47 Nb2 O48 178.78(19) . . ?
O3 Nb1 O5 142.21(15) . . ?
O3 Nb1 O12 85.14(19) . . ?
O2 Nb1 O3 71.24(15) . . ?
O2 Nb1 O4 141.05(16) . . ?
O2 Nb1 O1 71.92(16) . . ?
O2 Nb1 O5 140.69(16) . . ?
O2 Nb1 O12 82.94(19) . . ?
O4 Nb1 O3 71.74(15) . . ?
O4 Nb1 O1 141.71(16) . . ?
O4 Nb1 O5 71.54(16) . . ?
O4 Nb1 O12 82.32(19) . . ?
O1 Nb1 O3 142.72(15) . . ?
O1 Nb1 O5 70.93(16) . . ?
O1 Nb1 O12 84.96(19) . . ?
O11 Nb1 O3 94.55(19) . . ?
O11 Nb1 O2 99.05(18) . . ?
O11 Nb1 O4 95.49(19) . . ?
O11 Nb1 O1 96.6(2) . . ?
O11 Nb1 O5 97.48(19) . . ?
O11 Nb1 O12 177.8(2) . . ?
O5 Nb1 O12 81.5(2) . . ?
O37 V7 O51 146.88(17) . . ?
O37 V7 O50 89.49(16) . . ?
O38 V7 O37 77.63(16) . . ?
O38 V7 O51 90.28(16) . . ?
O38 V7 O50 147.65(18) . . ?
O51 V7 O50 84.55(17) . . ?
O43 V7 O37 106.8(2) . . ?
O43 V7 O38 106.1(2) . . ?
O43 V7 O51 106.2(2) . . ?
O43 V7 O50 106.1(2) . . ?
O3 V4 O18 90.18(16) . . ?
O3 V4 O19 151.14(17) . . ?
O18 V4 O19 84.16(17) . . ?
O4 V4 O3 78.25(17) . . ?
O4 V4 O18 145.52(17) . . ?
O4 V4 O19 90.58(17) . . ?
O9 V4 O3 104.4(2) . . ?
O9 V4 O18 107.7(2) . . ?
O9 V4 O19 104.3(2) . . ?
O9 V4 O4 106.6(2) . . ?
O39 V9 O54 90.78(16) . . ?
O39 V9 O40 77.13(16) . . ?
O39 V9 O55 142.79(17) . . ?
O40 V9 O54 149.28(18) . . ?
O40 V9 O55 89.43(17) . . ?
O55 V9 O54 83.35(17) . . ?
O45 V9 O39 111.3(2) . . ?
O45 V9 O54 103.2(2) . . ?
O45 V9 O40 107.5(2) . . ?
O45 V9 O55 105.8(2) . . ?
O41 V10 O56 146.89(19) . . ?
O41 V10 O57 89.32(17) . . ?
O40 V10 O41 77.05(16) . . ?
O40 V10 O56 91.09(17) . . ?
O40 V10 O57 147.5(2) . . ?
O46 V10 O41 107.6(2) . . ?
O46 V10 O40 108.0(2) . . ?
O46 V10 O56 105.4(2) . . ?
O46 V10 O57 104.2(3) . . ?
O57 V10 O56 84.4(2) . . ?
O37 V6 O41 76.76(15) . . ?
O37 V6 O49 90.33(17) . . ?
O37 V6 O58 148.27(18) . . ?
O41 V6 O49 146.67(19) . . ?
O41 V6 O58 90.35(17) . . ?
O49 V6 O58 84.80(18) . . ?
O42 V6 O37 106.5(2) . . ?
O42 V6 O41 107.0(2) . . ?
O42 V6 O49 106.1(2) . . ?
O42 V6 O58 105.0(2) . . ?
O39 V8 O52 147.13(17) . . ?
O39 V8 O53 89.89(17) . . ?
O38 V8 O39 75.75(15) . . ?
O38 V8 O52 89.82(16) . . ?
O38 V8 O53 143.42(17) . . ?
O53 V8 O52 84.43(17) . . ?
O44 V8 O39 106.9(2) . . ?
O44 V8 O38 107.4(2) . . ?
O44 V8 O52 105.6(2) . . ?
O44 V8 O53 109.0(2) . . ?
O2 V2 O15 89.52(17) . . ?
O2 V2 O14 147.81(19) . . ?
O15 V2 O14 83.16(18) . . ?
O1 V2 O2 77.98(17) . . ?
O1 V2 O15 144.28(19) . . ?
O1 V2 O14 89.89(19) . . ?
O7 V2 O2 108.1(2) . . ?
O7 V2 O15 107.0(2) . . ?
O7 V2 O1 108.7(2) . . ?
O7 V2 O14 104.0(3) . . ?
O3 V3 O16 148.59(16) . . ?
O3 V3 O17 90.83(16) . . ?
O2 V3 O3 76.43(16) . . ?
O2 V3 O16 90.58(17) . . ?
O2 V3 O17 145.31(18) . . ?
O17 V3 O16 83.81(16) . . ?
O8 V3 O3 105.92(19) . . ?
O8 V3 O16 105.32(19) . . ?
O8 V3 O2 108.9(2) . . ?
O8 V3 O17 105.6(2) . . ?
O4 V5 O5 78.00(17) . . ?
O4 V5 O20 90.61(18) . . ?
O4 V5 O21 149.4(2) . . ?
O5 V5 O20 144.8(2) . . ?
O5 V5 O21 90.7(2) . . ?
O20 V5 O21 82.4(2) . . ?
O10 V5 O4 104.5(2) . . ?
O10 V5 O5 108.3(2) . . ?
O10 V5 O20 106.8(3) . . ?
O10 V5 O21 106.1(3) . . ?
O1 V1 O13 90.28(19) . . ?
O1 V1 O22 150.8(2) . . ?
O5 V1 O1 77.69(17) . . ?
O5 V1 O13 142.0(2) . . ?
O5 V1 O22 90.0(2) . . ?
O13 V1 O22 83.3(2) . . ?
O6 V1 O1 105.7(3) . . ?
O6 V1 O5 109.7(3) . . ?
O6 V1 O13 108.2(3) . . ?
O6 V1 O22 103.4(3) . . ?
O63 V14 O26 85.80(17) . . ?
O63 V14 O35 90.19(18) . . ?
O35 V14 O26 147.36(18) . . ?
O33 V14 O26 90.27(18) . . ?
O33 V14 O63 145.2(2) . . ?
O33 V14 O35 74.91(19) . . ?
O30 V14 O26 105.4(2) . . ?
O30 V14 O63 107.0(3) . . ?
O30 V14 O35 106.7(2) . . ?
O30 V14 O33 107.4(3) . . ?
O34 V11 O61 146.75(19) . . ?
O34 V11 O28 90.49(19) . . ?
O34 V11 O36 74.93(18) . . ?
O28 V11 O61 85.39(19) . . ?
O36 V11 O61 90.27(19) . . ?
O36 V11 O28 145.8(2) . . ?
O32 V11 O61 105.9(2) . . ?
O32 V11 O34 107.0(2) . . ?
O32 V11 O28 106.1(3) . . ?
O32 V11 O36 107.7(3) . . ?
O27 V12 O34 89.90(18) . . ?
O27 V12 O62 84.36(18) . . ?
O34 V12 O62 146.29(19) . . ?
O36 V12 O27 144.5(2) . . ?
O36 V12 O34 75.08(18) . . ?
O36 V12 O62 90.7(2) . . ?
O31 V12 O27 106.6(2) . . ?
O31 V12 O34 107.0(2) . . ?
O31 V12 O62 106.5(2) . . ?
O31 V12 O36 108.5(3) . . ?
O35 V13 O64 89.6(2) . . ?
O35 V13 O25 147.5(2) . . ?
O64 V13 O25 84.6(2) . . ?
O33 V13 O35 75.24(19) . . ?
O33 V13 O64 145.0(2) . . ?
O33 V13 O25 91.5(2) . . ?
O29 V13 O35 107.0(3) . . ?
O29 V13 O64 107.6(3) . . ?
O29 V13 O33 107.0(3) . . ?
O29 V13 O25 105.2(3) . . ?
O51 P6 O63 111.5(2) . . ?
O51 P6 C31 106.5(3) . . ?
O52 P6 O51 113.1(2) . . ?
O52 P6 O63 110.2(2) . . ?
O52 P6 C31 108.2(3) . . ?
O63 P6 C31 107.1(3) . . ?
O17 P3 O27 108.8(2) . . ?
O17 P3 C13 108.6(2) . . ?
O18 P3 O17 113.7(2) . . ?
O18 P3 O27 111.5(2) . . ?
O18 P3 C13 107.3(2) . . ?
O27 P3 C13 106.7(3) . . ?
O16 P2 O26 109.7(2) . . ?
O16 P2 O15 112.7(2) . . ?
O16 P2 C7 109.0(2) . . ?
O26 P2 O15 110.7(2) . . ?
O26 P2 C7 108.6(2) . . ?
O15 P2 C7 106.0(2) . . ?
O54 P7 C37 106.6(3) . . ?
O53 P7 O54 112.6(2) . . ?
O53 P7 O62 109.7(2) . . ?
O53 P7 C37 107.6(3) . . ?
O62 P7 O54 112.3(3) . . ?
O62 P7 C37 107.8(2) . . ?
O50 P5 O49 113.3(2) . . ?
O50 P5 O64 111.3(3) . . ?
O50 P5 C25 105.4(3) . . ?
O49 P5 C25 108.7(3) . . ?
O64 P5 O49 109.5(3) . . ?
O64 P5 C25 108.4(3) . . ?
O61 P8 C43 108.0(3) . . ?
O55 P8 O61 112.0(2) . . ?
O55 P8 C43 105.3(3) . . ?
O56 P8 O61 109.5(3) . . ?
O56 P8 O55 112.8(2) . . ?
O56 P8 C43 109.1(3) . . ?
O19 P4 O28 112.2(3) . . ?
O19 P4 O20 113.0(2) . . ?
O19 P4 C19 108.0(3) . . ?
O28 P4 O20 108.8(3) . . ?
O28 P4 C19 108.1(3) . . ?
O20 P4 C19 106.5(3) . . ?
O58 S2 O57 109.0(3) . . ?
O58 S2 O59 107.0(3) . . ?
O57 S2 O59 104.9(4) . . ?
O60 S2 O58 109.9(4) . . ?
O60 S2 O57 109.3(4) . . ?
O60 S2 O59 116.5(5) . . ?
O13 P1 C1 107.9(4) . . ?
O14 P1 O13 113.0(3) . . ?
O14 P1 O25 112.4(3) . . ?
O14 P1 C1 106.4(3) . . ?
O25 P1 O13 109.0(3) . . ?
O25 P1 C1 107.9(3) . . ?
O22 S1 O21 111.0(3) . . ?
O22 S1 O23 107.8(5) . . ?
O24 S1 O22 109.7(4) . . ?
O24 S1 O21 108.6(4) . . ?
O24 S1 O23 112.0(7) . . ?
O23 S1 O21 107.8(5) . . ?
V7 O37 Nb2 105.72(17) . . ?
V7 O37 V6 145.2(2) . . ?
V6 O37 Nb2 105.92(16) . . ?
V10 O41 Nb2 104.70(17) . . ?
V10 O41 V6 143.7(2) . . ?
V6 O41 Nb2 104.69(16) . . ?
V4 O3 Nb1 104.20(16) . . ?
V4 O3 V3 144.3(2) . . ?
V3 O3 Nb1 104.68(16) . . ?
P2 O16 V3 137.0(3) . . ?
V2 O2 Nb1 105.32(18) . . ?
V2 O2 V3 145.3(2) . . ?
V3 O2 Nb1 106.52(18) . . ?
V9 O39 Nb2 105.76(17) . . ?
V9 O39 V8 143.6(2) . . ?
V8 O39 Nb2 106.06(16) . . ?
V7 O38 Nb2 105.17(17) . . ?
V7 O38 V8 145.2(2) . . ?
V8 O38 Nb2 105.40(17) . . ?
P6 O51 V7 140.1(3) . . ?
P6 O52 V8 139.1(2) . . ?
P2 O26 V14 139.0(3) . . ?
P7 O54 V9 139.3(3) . . ?
V9 O40 Nb2 105.02(17) . . ?
V10 O40 Nb2 106.02(18) . . ?
V10 O40 V9 145.0(2) . . ?
P6 O63 V14 142.0(3) . . ?
P3 O17 V3 137.7(2) . . ?
P3 O18 V4 141.1(2) . . ?
P5 O50 V7 140.4(3) . . ?
P3 O27 V12 140.3(3) . . ?
P4 O19 V4 138.9(3) . . ?
P7 O53 V8 138.8(3) . . ?
P2 O15 V2 140.9(3) . . ?
P8 O61 V11 135.3(3) . . ?
P5 O49 V6 138.2(3) . . ?
V4 O4 Nb1 105.80(17) . . ?
V4 O4 V5 144.6(2) . . ?
V5 O4 Nb1 105.67(19) . . ?
P8 O55 V9 142.2(3) . . ?
V2 O1 Nb1 104.78(19) . . ?
V2 O1 V1 144.3(2) . . ?
V1 O1 Nb1 105.04(18) . . ?
V11 O34 V12 104.69(19) . . ?
P7 O62 V12 142.2(3) . . ?
P4 O28 V11 141.7(3) . . ?
V13 O35 V14 104.44(19) . . ?
P5 O64 V13 141.8(3) . . ?
P8 O56 V10 138.8(3) . . ?
V5 O5 Nb1 104.11(19) . . ?
V1 O5 Nb1 105.49(19) . . ?
V1 O5 V5 143.9(2) . . ?
P4 O20 V5 137.9(3) . . ?
S2 O58 V6 129.6(3) . . ?
V12 O36 V11 105.1(2) . . ?
V13 O33 V14 105.1(2) . . ?
P1 O13 V1 137.8(3) . . ?
P1 O14 V2 139.7(3) . . ?
S2 O57 V10 132.5(3) . . ?
S1 O22 V1 137.1(3) . . ?
P1 O25 V13 141.1(4) . . ?
S1 O21 V5 135.2(3) . . ?
H2A N2 H2B 107.5 . . ?
C50 N2 H2A 108.6 . . ?
C50 N2 H2B 108.6 . . ?
C50 N2 C49 114.9(9) . . ?
C49 N2 H2A 108.6 . . ?
C49 N2 H2B 108.6 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 C11 120.0 . . ?
C7 C12 H12 120.0 . . ?
C12 C7 P2 119.2(2) . . ?
C12 C7 C8 120.0 . . ?
C8 C7 P2 120.5(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C43 C48 C47 120.0 . . ?
C43 C48 H48 120.0 . . ?
C44 C43 P8 120.4(3) . . ?
C48 C43 P8 119.6(3) . . ?
C48 C43 C44 120.0 . . ?
C25 C30 H30 120.0 . . ?
C25 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C25 P5 119.8(3) . . ?
C26 C25 P5 120.1(3) . . ?
C26 C25 C30 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C19 C24 H24 120.0 . . ?
C19 C24 C23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C19 P4 120.2(4) . . ?
C24 C19 C20 120.0 . . ?
C20 C19 P4 119.8(4) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C31 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C36 C31 P6 120.7(3) . . ?
C32 C31 P6 119.2(3) . . ?
C32 C31 C36 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C13 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C18 C13 P3 118.8(3) . . ?
C14 C13 P3 121.2(3) . . ?
C14 C13 C18 120.0 . . ?
N2 C50 H50A 109.5 . . ?
N2 C50 H50B 109.5 . . ?
N2 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N2 C49 H49A 109.5 . . ?
N2 C49 H49B 109.5 . . ?
N2 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C1 P1 120.0(4) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 P1 119.9(4) . . ?
C1 C6 H6 120.0 . . ?
C1 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C37 C42 C41 120.0 . . ?
C37 C42 H42 120.0 . . ?
C42 C37 P7 117.8(3) . . ?
C38 C37 P7 122.1(3) . . ?
C38 C37 C42 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C51 N1 H1B 113.7 . . ?
C51 N1 C53 112.6(13) . . ?
C52 N1 H1A 116.3 . . ?
C54 N1 H1A 115.0 . . ?
C54 N1 C52 103.2(13) . . ?
C53 N1 H1B 112.0 . . ?
N1 C51 H51A 109.5 . . ?
N1 C51 H51B 109.5 . . ?
N1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N1 C52 H52A 109.5 . . ?
N1 C52 H52B 109.5 . . ?
N1 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N1 C54 H54A 109.5 . . ?
N1 C54 H54B 109.5 . . ?
N1 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N1 C53 H53A 109.5 . . ?
N1 C53 H53B 109.5 . . ?
N1 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 C7 C8 C9 -173.2(4) . . . . ?
P7 C37 C38 C39 177.0(5) . . . . ?
P5 C25 C26 C27 -178.7(7) . . . . ?
P4 C19 C20 C21 -179.1(6) . . . . ?
P1 C1 C6 C5 177.6(7) . . . . ?
O16 P2 O26 V14 148.6(3) . . . . ?
O16 P2 O15 V2 18.0(5) . . . . ?
O16 P2 C7 C12 159.4(3) . . . . ?
O16 P2 C7 C8 -27.3(3) . . . . ?
O51 P6 O52 V8 16.0(5) . . . . ?
O51 P6 O63 V14 -28.3(5) . . . . ?
O51 P6 C31 C36 -112.4(4) . . . . ?
O51 P6 C31 C32 64.3(4) . . . . ?
O52 P6 O51 V7 3.1(5) . . . . ?
O52 P6 O63 V14 -154.8(4) . . . . ?
O52 P6 C31 C36 9.5(5) . . . . ?
O52 P6 C31 C32 -173.8(4) . . . . ?
O26 P2 O16 V3 -148.2(3) . . . . ?
O26 P2 O15 V2 141.3(4) . . . . ?
O26 P2 C7 C12 39.9(3) . . . . ?
O26 P2 C7 C8 -146.8(3) . . . . ?
O54 P7 O53 V8 -20.5(5) . . . . ?
O54 P7 O62 V12 26.1(5) . . . . ?
O54 P7 C37 C42 64.7(4) . . . . ?
O54 P7 C37 C38 -112.4(4) . . . . ?
O63 P6 O51 V7 -121.8(4) . . . . ?
O63 P6 O52 V8 141.5(4) . . . . ?
O63 P6 C31 C36 128.2(4) . . . . ?
O63 P6 C31 C32 -55.0(4) . . . . ?
O17 P3 O18 V4 -4.2(5) . . . . ?
O17 P3 O27 V12 -155.8(4) . . . . ?
O17 P3 C13 C18 177.8(3) . . . . ?
O17 P3 C13 C14 -2.9(4) . . . . ?
O18 P3 O17 V3 19.3(5) . . . . ?
O18 P3 O27 V12 -29.7(5) . . . . ?
O18 P3 C13 C18 54.5(4) . . . . ?
O18 P3 C13 C14 -126.2(3) . . . . ?
O50 P5 O49 V6 -13.3(6) . . . . ?
O50 P5 O64 V13 35.4(6) . . . . ?
O50 P5 C25 C30 116.7(5) . . . . ?
O50 P5 C25 C26 -64.6(5) . . . . ?
O27 P3 O17 V3 144.2(4) . . . . ?
O27 P3 O18 V4 -127.6(4) . . . . ?
O27 P3 C13 C18 -65.1(4) . . . . ?
O27 P3 C13 C14 114.3(4) . . . . ?
O19 P4 O28 V11 30.7(5) . . . . ?
O19 P4 O20 V5 -17.4(5) . . . . ?
O19 P4 C19 C24 -81.5(5) . . . . ?
O19 P4 C19 C20 97.6(5) . . . . ?
O53 P7 O54 V9 -8.5(5) . . . . ?
O53 P7 O62 V12 152.0(4) . . . . ?
O53 P7 C37 C42 -56.3(4) . . . . ?
O53 P7 C37 C38 126.6(4) . . . . ?
O15 P2 O16 V3 -24.4(4) . . . . ?
O15 P2 O26 V14 23.6(4) . . . . ?
O15 P2 C7 C12 -79.1(3) . . . . ?
O15 P2 C7 C8 94.2(3) . . . . ?
O61 P8 O55 V9 -129.2(4) . . . . ?
O61 P8 O56 V10 131.9(5) . . . . ?
O61 P8 C43 C44 27.6(4) . . . . ?
O61 P8 C43 C48 -154.1(4) . . . . ?
O49 P5 O50 V7 -8.3(5) . . . . ?
O49 P5 O64 V13 161.5(4) . . . . ?
O49 P5 C25 C30 -5.1(6) . . . . ?
O49 P5 C25 C26 173.6(4) . . . . ?
O55 P8 O61 V11 -37.3(5) . . . . ?
O55 P8 O56 V10 6.5(6) . . . . ?
O55 P8 C43 C44 147.4(4) . . . . ?
O55 P8 C43 C48 -34.3(4) . . . . ?
O62 P7 O54 V9 115.9(4) . . . . ?
O62 P7 O53 V8 -146.3(4) . . . . ?
O62 P7 C37 C42 -174.6(4) . . . . ?
O62 P7 C37 C38 8.3(5) . . . . ?
O28 P4 O19 V4 114.1(4) . . . . ?
O28 P4 O20 V5 -142.7(4) . . . . ?
O28 P4 C19 C24 40.1(5) . . . . ?
O28 P4 C19 C20 -140.8(4) . . . . ?
O64 P5 O50 V7 115.7(4) . . . . ?
O64 P5 O49 V6 -138.2(4) . . . . ?
O64 P5 C25 C30 -124.1(5) . . . . ?
O64 P5 C25 C26 54.7(6) . . . . ?
O56 P8 O61 V11 -163.1(3) . . . . ?
O56 P8 O55 V9 -5.1(6) . . . . ?
O56 P8 C43 C44 -91.3(4) . . . . ?
O56 P8 C43 C48 87.0(4) . . . . ?
O20 P4 O19 V4 -9.4(5) . . . . ?
O20 P4 O28 V11 156.5(4) . . . . ?
O20 P4 C19 C24 156.9(4) . . . . ?
O20 P4 C19 C20 -24.0(5) . . . . ?
O58 S2 O57 V10 -59.7(5) . . . . ?
O13 P1 O14 V2 12.5(6) . . . . ?
O13 P1 O25 V13 -159.2(5) . . . . ?
O13 P1 C1 C2 95.2(5) . . . . ?
O13 P1 C1 C6 -82.3(5) . . . . ?
O14 P1 O13 V1 17.6(6) . . . . ?
O14 P1 O25 V13 -33.1(6) . . . . ?
O14 P1 C1 C2 -26.3(6) . . . . ?
O14 P1 C1 C6 156.1(5) . . . . ?
O57 S2 O58 V6 59.8(5) . . . . ?
O22 S1 O21 V5 43.3(7) . . . . ?
O25 P1 O13 V1 143.2(5) . . . . ?
O25 P1 O14 V2 -111.3(5) . . . . ?
O25 P1 C1 C2 -147.1(5) . . . . ?
O25 P1 C1 C6 35.3(6) . . . . ?
O21 S1 O22 V1 -41.2(7) . . . . ?
O60 S2 O58 V6 179.6(5) . . . . ?
O60 S2 O57 V10 -179.8(5) . . . . ?
O59 S2 O58 V6 -53.1(5) . . . . ?
O59 S2 O57 V10 54.6(5) . . . . ?
O24 S1 O22 V1 -161.2(6) . . . . ?
O24 S1 O21 V5 164.0(6) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C11 C12 C7 P2 173.3(4) . . . . ?
C11 C12 C7 C8 0.0 . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C7 P2 O16 V3 93.0(4) . . . . ?
C7 P2 O26 V14 -92.4(4) . . . . ?
C7 P2 O15 V2 -101.1(4) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C44 C43 P8 178.3(5) . . . . ?
C45 C44 C43 C48 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C47 C48 C43 P8 -178.3(5) . . . . ?
C47 C48 C43 C44 0.0 . . . . ?
C43 P8 O61 V11 78.2(4) . . . . ?
C43 P8 O55 V9 113.8(4) . . . . ?
C43 P8 O56 V10 -110.1(5) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C25 P5 O50 V7 -127.0(4) . . . . ?
C25 P5 O49 V6 103.5(5) . . . . ?
C25 P5 O64 V13 -80.1(6) . . . . ?
C25 C30 C29 C28 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C29 C30 C25 P5 178.7(7) . . . . ?
C29 C30 C25 C26 0.0 . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C19 P4 O19 V4 -126.9(4) . . . . ?
C19 P4 O28 V11 -88.3(5) . . . . ?
C19 P4 O20 V5 100.9(5) . . . . ?
C19 C24 C23 C22 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C23 C24 C19 P4 179.1(6) . . . . ?
C23 C24 C19 C20 0.0 . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C35 C36 C31 P6 176.7(5) . . . . ?
C35 C36 C31 C32 0.0 . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C33 C32 C31 P6 -176.8(5) . . . . ?
C33 C32 C31 C36 0.0 . . . . ?
C31 P6 O51 V7 121.8(4) . . . . ?
C31 P6 O52 V8 -101.7(4) . . . . ?
C31 P6 O63 V14 87.8(5) . . . . ?
C31 C36 C35 C34 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C18 C13 P3 179.3(4) . . . . ?
C17 C18 C13 C14 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 P3 -179.3(4) . . . . ?
C15 C14 C13 C18 0.0 . . . . ?
C13 P3 O17 V3 -100.1(4) . . . . ?
C13 P3 O18 V4 115.9(4) . . . . ?
C13 P3 O27 V12 87.1(5) . . . . ?
C13 C18 C17 C16 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C1 P1 O13 V1 -99.8(5) . . . . ?
C1 P1 O14 V2 130.8(5) . . . . ?
C1 P1 O25 V13 83.9(6) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C3 C2 C1 P1 -177.6(7) . . . . ?
C3 C2 C1 C6 0.0 . . . . ?
O23 S1 O22 V1 76.6(7) . . . . ?
O23 S1 O21 V5 -74.5(8) . . . . ?
C41 C42 C37 P7 -177.1(5) . . . . ?
C41 C42 C37 C38 0.0 . . . . ?
C42 C41 C40 C39 0.0 . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C37 P7 O54 V9 -126.3(4) . . . . ?
C37 P7 O53 V8 96.7(4) . . . . ?
C37 P7 O62 V12 -91.0(5) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 0.003 0.003 5354 1063 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.279
_oxdiff_exptl_absorpt_empirical_full_min 0.856
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aaa_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2429524'
loop_
_audit_author_name
_audit_author_address
'Renbo Fang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2025-03-12 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_audit_creation_date             2025-03-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C12.25 H11.75 Cs1.063 N0.125 Nb0.5 O18.25 P2 S V3.5, 0.125(O), 0.5(C2 H8 N), 0.25(C2 H6 O0.25)'
_chemical_formula_sum            'C72 H135 Cs4 N11 Nb2 O72 P8 S4 V14'
_chemical_formula_weight         4113.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   26.0643(4)
_cell_length_b                   31.9841(7)
_cell_length_c                   16.5506(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13797.3(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    27361
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      30.8770
_cell_measurement_theta_min      3.3030
_shelx_estimated_absorpt_T_max   0.333
_shelx_estimated_absorpt_T_min   0.268
_exptl_absorpt_coefficient_mu    9.400
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    7.921
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             32448
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            69343
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.191
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku (Mo) X-ray Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10147
_reflns_number_total             12365
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         4.168
_refine_diff_density_min         -5.516
_refine_diff_density_rms         0.341
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         12365
_refine_ls_number_restraints     2482
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.1161
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2380P)²+395.7200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3388
_refine_ls_wR_factor_ref         0.3531
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 S2-O35 = S2A-O35
 1.45 with sigma of 0.5
 Nb1-O35
 2.2 with sigma of 0.5
 C28-N1
 1.2 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
O40 \\sim O37 \\sim O9 \\sim O16 \\sim O32 \\sim O10 \\sim O18 \\sim O8 \\sim
O31 \\sim O17 \\sim O25 \\sim O30 \\sim O28 \\sim O24 \\sim O27 \\sim O29 \\sim
O21 \\sim O19 \\sim O20 \\sim O23 \\sim O2 \\sim O33 \\sim O1 \\sim O3 \\sim O5
\\sim O39 \\sim O4 \\sim O13 \\sim O11 \\sim O7 \\sim O15 \\sim O26 \\sim O12
\\sim O6 \\sim O34 \\sim O22 \\sim O14 \\sim O42 \\sim O41 \\sim O43 \\sim O35
\\sim O36 \\sim O38 \\sim V3 \\sim V2 \\sim V4 \\sim V1 \\sim V5 \\sim V6 \\sim
V7 \\sim V9 \\sim V8 \\sim Nb1 \\sim C13 \\sim C18 \\sim C17 \\sim C16 \\sim
C15 \\sim C14 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim
C8 \\sim C7 \\sim C12 \\sim C11 \\sim C10 \\sim C9 \\sim C5 \\sim C4 \\sim C3
\\sim C2 \\sim C1 \\sim C6 \\sim C26 \\sim C25 \\sim C29 \\sim C27 \\sim C28
\\sim P3 \\sim P4 \\sim P1 \\sim P2 \\sim S1 \\sim S2 \\sim S2A: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cs2(0.25) O17(0.5) H33A(0.5) H33B(0.5) O34(0.25) Cs1(0.375)
 O43(0.125) C27(0.25) H27A(0.25) H27B(0.25) H27C(0.25) C28(0.25) H28A(0.25)
 H28B(0.25) H28C(0.25) N1(0.25) H1A(0.5) H1B(0.5) S2(0.5) O36(0.5) S2A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 O33(H33A,H33B), N2(H2A,H2B), N1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C16(H16), C15(H15), C14(H14), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C8(H8), C12(H12), C11(H11), C10(H10), C9(H9),
 C5(H5), C4(H4), C3(H3), C2(H2), C6(H6)
5.c Fitted hexagon refined as free rotating group:
 C13(C18,C17,C16,C15,C14), C19(C20,C21,C22,C23,C24), C8(C7,C12,C11,C10,C9),
 C5(C4,C3,C2,C1,C6)
5.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C13 C 0.7738(3) 0.3667(3) 0.6150(7) 0.0519(19) Uani 1 1 d G U . . .
C18 C 0.7776(4) 0.4088(3) 0.5953(7) 0.057(2) Uani 1 1 d G U . . .
H18 H 0.750964 0.422022 0.565493 0.069 Uiso 1 1 calc R U . . .
C17 C 0.8203(4) 0.4317(3) 0.6193(8) 0.067(3) Uani 1 1 d G U . . .
H17 H 0.822928 0.460460 0.605836 0.081 Uiso 1 1 calc R U . . .
C16 C 0.8592(4) 0.4124(3) 0.6629(8) 0.066(3) Uani 1 1 d G U . . .
H16 H 0.888465 0.427964 0.679277 0.080 Uiso 1 1 calc R U . . .
C15 C 0.8554(3) 0.3702(3) 0.6826(7) 0.065(2) Uani 1 1 d G U . . .
H15 H 0.882038 0.357029 0.712376 0.078 Uiso 1 1 calc R U . . .
C14 C 0.8127(4) 0.3474(3) 0.6586(7) 0.055(2) Uani 1 1 d G U . . .
H14 H 0.810074 0.318590 0.672034 0.067 Uiso 1 1 calc R U . . .
Nb1 Nb 0.54612(4) 0.41308(3) 0.48784(6) 0.0269(3) Uani 1 1 d D U . . .
C19 C 0.5380(4) 0.1467(4) 0.8725(5) 0.059(2) Uani 1 1 d G U . . .
C20 C 0.5762(4) 0.1521(4) 0.9302(7) 0.066(2) Uani 1 1 d G U . . .
H20 H 0.608210 0.164066 0.915343 0.080 Uiso 1 1 calc R U . . .
C21 C 0.5675(4) 0.1400(5) 1.0097(6) 0.075(3) Uani 1 1 d G U . . .
H21 H 0.593616 0.143730 1.049196 0.090 Uiso 1 1 calc R U . . .
C22 C 0.5207(5) 0.1226(5) 1.0315(5) 0.077(3) Uani 1 1 d G U . . .
H22 H 0.514779 0.114317 1.085858 0.092 Uiso 1 1 calc R U . . .
C23 C 0.4825(4) 0.1172(5) 0.9738(7) 0.079(3) Uani 1 1 d G U . . .
H23 H 0.450535 0.105241 0.988668 0.095 Uiso 1 1 calc R U . . .
C24 C 0.4912(4) 0.1293(4) 0.8943(6) 0.067(2) Uani 1 1 d G U . . .
H24 H 0.465129 0.125576 0.854814 0.081 Uiso 1 1 calc R U . . .
Cs2 Cs 0.47751(12) 0.250000 0.6656(2) 0.0683(9) Uani 0.5 2 d S T P . .
C8 C 0.7312(5) 0.3351(3) 0.1509(8) 0.068(2) Uani 1 1 d G U . . .
H8 H 0.731829 0.305903 0.161848 0.082 Uiso 1 1 calc R U . . .
C7 C 0.6933(4) 0.3601(3) 0.1848(7) 0.0556(19) Uani 1 1 d G U . . .
C12 C 0.6925(4) 0.4027(3) 0.1688(8) 0.066(2) Uani 1 1 d G U . . .
H12 H 0.666544 0.419854 0.191934 0.079 Uiso 1 1 calc R U . . .
C11 C 0.7295(5) 0.4204(3) 0.1189(8) 0.076(3) Uani 1 1 d G U . . .
H11 H 0.728921 0.449524 0.107957 0.092 Uiso 1 1 calc R U . . .
C10 C 0.7674(4) 0.3953(4) 0.0850(8) 0.072(3) Uani 1 1 d G U . . .
H10 H 0.792752 0.407384 0.050925 0.086 Uiso 1 1 calc R U . . .
C9 C 0.7683(4) 0.3527(3) 0.1010(8) 0.077(3) Uani 1 1 d G U . . .
H9 H 0.794207 0.335574 0.077869 0.093 Uiso 1 1 calc R U . . .
O40 O 0.6157(4) 0.3166(4) 0.4629(7) 0.0573(14) Uani 1 1 d . U . . .
O37 O 0.5458(5) 0.3223(4) 0.3677(8) 0.068(2) Uani 1 1 d . U . . .
O9 O 0.6371(3) 0.4408(3) 0.6784(5) 0.0402(17) Uani 1 1 d . U . . .
O16 O 0.6759(4) 0.3569(3) 0.6432(6) 0.0435(13) Uani 1 1 d . U . . .
O32 O 0.5963(4) 0.1356(3) 0.7401(6) 0.0494(16) Uani 1 1 d . U . . .
O10 O 0.4553(3) 0.4277(3) 0.6912(6) 0.0394(16) Uani 1 1 d . U . . .
O18 O 0.3884(4) 0.3496(3) 0.4929(6) 0.0432(19) Uani 1 1 d . U . . .
O8 O 0.6993(3) 0.4221(3) 0.4066(6) 0.0387(18) Uani 1 1 d . U . . .
O31 O 0.5013(4) 0.1526(3) 0.7188(6) 0.0492(18) Uani 1 1 d . U . . .
O17 O 0.4170(5) 0.3493(5) 0.6321(9) 0.0238(19) Uani 0.5 1 d . U P . .
O25 O 0.5467(4) 0.2121(3) 0.1654(7) 0.0488(18) Uani 1 1 d . U . . .
O30 O 0.5615(4) 0.2078(3) 0.7692(6) 0.0520(16) Uani 1 1 d . U . . .
O28 O 0.6730(4) 0.2109(3) 0.7535(6) 0.0493(16) Uani 1 1 d . U . . .
O24 O 0.6307(6) 0.250000 0.0870(9) 0.048(2) Uani 1 2 d S TU P . .
O27 O 0.7671(6) 0.250000 0.7321(9) 0.054(3) Uani 1 2 d S TU P . .
O29 O 0.6237(6) 0.250000 0.8824(9) 0.052(2) Uani 1 2 d S TU P . .
O21 O 0.4517(4) 0.2902(4) 0.2519(7) 0.0557(16) Uani 1 1 d . U . . .
O19 O 0.3476(4) 0.3950(3) 0.5905(7) 0.051(2) Uani 1 1 d . U . . .
O20 O 0.3367(4) 0.3201(4) 0.5985(7) 0.059(3) Uani 1 1 d . U . . .
O23 O 0.4565(6) 0.250000 0.1038(10) 0.056(2) Uani 1 2 d S TU P . .
O2 O 0.5939(3) 0.4016(3) 0.3866(5) 0.0376(12) Uani 1 1 d . U . . .
O33 O 0.6223(6) 0.250000 0.6391(9) 0.0562(17) Uani 1 2 d S TU P . .
H33A H 0.636882 0.224288 0.614922 0.084 Uiso 0.5 1 calc R U P . .
H33B H 0.636882 0.275712 0.614922 0.084 Uiso 0.5 1 calc R U P . .
O1 O 0.4999(3) 0.4046(3) 0.3867(5) 0.0359(13) Uani 1 1 d . U . . .
O3 O 0.6230(3) 0.4018(3) 0.5273(5) 0.0379(12) Uani 1 1 d . U . . .
O5 O 0.4710(3) 0.4048(3) 0.5270(5) 0.0372(13) Uani 1 1 d . U . . .
O39 O 0.5491(3) 0.4675(3) 0.4857(5) 0.0348(15) Uani 1 1 d . U . . .
O4 O 0.5464(3) 0.4057(3) 0.6135(5) 0.0356(13) Uani 1 1 d . U . . .
O13 O 0.5973(3) 0.3598(3) 0.2409(5) 0.0377(13) Uani 1 1 d . U . . .
O11 O 0.4262(4) 0.3455(3) 0.3486(6) 0.0448(14) Uani 1 1 d . U . . .
O7 O 0.5475(3) 0.4391(3) 0.2474(6) 0.0397(16) Uani 1 1 d . U . . .
O15 O 0.7039(3) 0.3476(3) 0.4977(6) 0.0402(14) Uani 1 1 d . U . . .
O26 O 0.7243(4) 0.2930(3) 0.6005(6) 0.0438(15) Uani 1 1 d . U . . .
O12 O 0.4953(3) 0.3607(3) 0.2421(6) 0.0429(13) Uani 1 1 d . U . . .
O6 O 0.3969(3) 0.4275(3) 0.4059(6) 0.0415(16) Uani 1 1 d . U . . .
O34 O 0.5519(12) 0.250000 0.301(2) 0.053(2) Uani 0.5 2 d S TU P . .
O22 O 0.6463(4) 0.2911(3) 0.2386(6) 0.0476(16) Uani 1 1 d . U . . .
O14 O 0.6686(4) 0.3434(3) 0.3418(6) 0.0441(14) Uani 1 1 d . U . . .
P3 P 0.71642(12) 0.33917(11) 0.5868(2) 0.0337(7) Uani 1 1 d . U . . .
P4 P 0.54974(14) 0.16083(12) 0.7685(2) 0.0402(8) Uani 1 1 d . U . . .
P1 P 0.44533(13) 0.33796(12) 0.2629(2) 0.0413(8) Uani 1 1 d . U . . .
P2 P 0.64861(12) 0.33791(10) 0.2557(2) 0.0332(7) Uani 1 1 d . U . . .
V3 V 0.65963(6) 0.38385(6) 0.43101(10) 0.0172(4) Uani 1 1 d . U . . .
V2 V 0.54677(6) 0.39480(6) 0.29870(10) 0.0198(4) Uani 1 1 d . U . . .
V4 V 0.61670(7) 0.39555(6) 0.64149(10) 0.0212(4) Uani 1 1 d . U . . .
V1 V 0.43355(7) 0.38931(7) 0.43082(12) 0.0291(5) Uani 1 1 d . U . . .
V5 V 0.47654(8) 0.38973(7) 0.64028(12) 0.0322(5) Uani 1 1 d . U . . .
V6 V 0.60584(12) 0.250000 0.17526(18) 0.0366(7) Uani 1 2 d S TU P . .
V7 V 0.48834(13) 0.250000 0.18482(19) 0.0383(7) Uani 1 2 d S TU P . .
V9 V 0.71388(13) 0.250000 0.6854(2) 0.0410(7) Uani 1 2 d S TU P . .
V8 V 0.61632(14) 0.250000 0.78563(19) 0.0424(7) Uani 1 2 d S TU P . .
S1 S 0.37102(13) 0.35304(12) 0.5792(2) 0.0436(8) Uani 1 1 d . U . . .
Cs4 Cs 0.46761(3) 0.49820(3) 0.34064(5) 0.0417(3) Uani 1 1 d . . . . .
Cs1 Cs 0.68618(12) 0.250000 0.41996(16) 0.0788(7) Uani 0.75 2 d S T P . .
Cs3 Cs 0.52761(10) 0.250000 0.96981(15) 0.1081(9) Uani 1 2 d S T P . .
O42 O 0.7468(11) 0.250000 0.2580(18) 0.116(6) Uani 1 2 d S TU P . .
O41 O 0.3783(9) 0.250000 0.7069(16) 0.097(5) Uani 1 2 d S TU P . .
C5 C 0.3093(4) 0.3776(4) 0.1795(7) 0.080(3) Uani 1 1 d G U . . .
H5 H 0.277840 0.387389 0.201500 0.097 Uiso 1 1 calc R U . . .
C4 C 0.3147(4) 0.3731(5) 0.0964(7) 0.077(3) Uani 1 1 d G U . . .
H4 H 0.286872 0.379744 0.061611 0.093 Uiso 1 1 calc R U . . .
C3 C 0.3607(5) 0.3589(5) 0.0643(5) 0.080(3) Uani 1 1 d G U . . .
H3 H 0.364408 0.355754 0.007475 0.096 Uiso 1 1 calc R U . . .
C2 C 0.4014(4) 0.3492(4) 0.1152(7) 0.069(2) Uani 1 1 d G U . . .
H2 H 0.432912 0.339411 0.093227 0.083 Uiso 1 1 calc R U . . .
C1 C 0.3961(4) 0.3537(4) 0.1983(6) 0.062(2) Uani 1 1 d G U . . .
C6 C 0.3500(4) 0.3679(4) 0.2305(5) 0.0660(19) Uani 1 1 d G U . . .
H6 H 0.346345 0.371045 0.287254 0.079 Uiso 1 1 calc R U . . .
N2 N 0.6257(4) 0.5194(4) 0.4230(9) 0.057(4) Uani 1 1 d . . . . .
H2A H 0.594357 0.511184 0.441500 0.068 Uiso 1 1 calc R U . . .
H2B H 0.624671 0.547696 0.417695 0.068 Uiso 1 1 calc R U . . .
C26 C 0.6664(6) 0.5086(5) 0.4901(11) 0.059(3) Uani 1 1 d . U . . .
H26A H 0.669479 0.532218 0.527625 0.088 Uiso 1 1 calc R U . . .
H26B H 0.699749 0.503303 0.464739 0.088 Uiso 1 1 calc R U . . .
H26C H 0.655389 0.483687 0.519806 0.088 Uiso 1 1 calc R U . . .
C25 C 0.6314(6) 0.5044(5) 0.3556(11) 0.052(3) Uani 1 1 d . U . . .
H25A H 0.630860 0.473850 0.359143 0.078 Uiso 1 1 calc R U . . .
H25B H 0.664445 0.513559 0.333383 0.078 Uiso 1 1 calc R U . . .
H25C H 0.603622 0.513903 0.320176 0.078 Uiso 1 1 calc R U . . .
O43 O 0.745(2) 0.250000 0.926(3) 0.051(4) Uani 0.25 2 d S TU P . .
C29 C 0.7343(9) 0.2051(7) 0.9070(13) 0.079(4) Uani 1 1 d . U . . .
H29A H 0.720188 0.202955 0.852310 0.118 Uiso 1 1 calc R U . . .
H29B H 0.709391 0.194172 0.945971 0.118 Uiso 1 1 calc R U . . .
H29C H 0.766113 0.188849 0.910412 0.118 Uiso 1 1 calc R U . . .
C27 C 0.3523(17) 0.250000 0.381(3) 0.055(6) Uani 0.5 2 d S TU P . .
H27A H 0.331960 0.256463 0.429102 0.082 Uiso 0.25 1 calc R U P A -1
H27B H 0.342620 0.222385 0.360320 0.082 Uiso 0.25 1 calc R U P A -1
H27C H 0.345877 0.271152 0.339306 0.082 Uiso 0.25 1 calc R U P A -1
C28 C 0.4417(13) 0.250000 0.444(3) 0.061(4) Uani 0.5 2 d DS TU P . .
H28A H 0.431435 0.257685 0.499244 0.091 Uiso 0.25 1 calc R U P B -1
H28B H 0.466842 0.270273 0.424087 0.091 Uiso 0.25 1 calc R U P B -1
H28C H 0.457109 0.222041 0.444746 0.091 Uiso 0.25 1 calc R U P B -1
N1 N 0.4048(10) 0.250000 0.4011(16) 0.034(6) Uani 0.5 2 d DS TU P . .
H1A H 0.413950 0.227652 0.370276 0.041 Uiso 0.5 1 calc R U P . .
H1B H 0.413950 0.272348 0.370277 0.041 Uiso 0.5 1 calc R U P . .
O35 O 0.5407(4) 0.3409(3) 0.4907(6) 0.0471(13) Uani 1 1 d D U . . .
S2 S 0.5578(4) 0.3149(3) 0.5254(6) 0.0618(13) Uani 0.5 1 d D U P . .
O36 O 0.5908(7) 0.3217(6) 0.5872(12) 0.0450(15) Uani 0.5 1 d . U P . .
S2A S 0.5622(4) 0.3105(3) 0.4738(6) 0.0634(14) Uani 0.5 1 d D U P . .
O38 O 0.5487(5) 0.2743(5) 0.4908(9) 0.074(2) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C13 C18 1.3900 . ?
C13 C14 1.3900 . ?
C13 P3 1.796(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 H14 0.9500 . ?
Nb1 O2 2.120(9) . ?
Nb1 O1 2.081(9) . ?
Nb1 O3 2.138(9) . ?
Nb1 O5 2.080(9) . ?
Nb1 O39 1.742(9) . ?
Nb1 O4 2.093(9) . ?
Nb1 V2 3.184(2) . ?
Nb1 V4 3.188(2) . ?
Nb1 V1 3.174(2) . ?
Nb1 V5 3.196(2) . ?
Nb1 Cs4 4.0298(13) 5_666 ?
Nb1 O35 2.314(11) . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C19 P4 1.805(9) . ?
C19 Cs3 3.685(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C20 Cs3 3.440(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C21 Cs3 3.727(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
Cs2 O31 3.297(11) . ?
Cs2 O31 3.297(11) 7_565 ?
Cs2 O17 3.589(15) . ?
Cs2 O17 3.589(15) 7_565 ?
Cs2 O30 3.092(11) 7_565 ?
Cs2 O30 3.092(11) . ?
Cs2 O33 3.800(17) . ?
Cs2 O41 2.68(2) . ?
Cs2 S2 3.753(11) . ?
Cs2 S2 3.753(11) 7_565 ?
Cs2 O38 3.524(15) . ?
Cs2 O38 3.524(15) 7_565 ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C8 C9 1.3900 . ?
C7 C12 1.3900 . ?
C7 P2 1.799(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
O40 Cs1 2.903(12) . ?
O40 S2 1.829(15) . ?
O40 S2A 1.420(15) . ?
O37 S2A 1.847(18) . ?
O9 V4 1.658(9) . ?
O9 Cs4 3.370(9) 5_666 ?
O16 P3 1.520(10) . ?
O16 V4 1.977(10) . ?
O32 P4 1.530(11) . ?
O32 V4 1.985(10) 7_565 ?
O10 V5 1.579(10) . ?
O10 Cs4 3.151(9) 5_666 ?
O18 S1 1.503(10) . ?
O8 V3 1.653(9) . ?
O31 P4 1.529(11) . ?
O31 V5 1.984(10) 7_565 ?
O17 V5 2.023(14) . ?
O17 S1 1.490(14) . ?
O25 V6 1.967(11) . ?
O25 V7 1.970(11) . ?
O25 Cs3 3.492(11) 1_554 ?
O30 P4 1.532(12) . ?
O30 V8 1.984(11) . ?
O30 Cs3 3.692(10) . ?
O28 V9 1.991(11) . ?
O28 V8 2.008(11) . ?
O24 V6 1.598(14) . ?
O24 Cs3 3.315(15) 1_554 ?
O27 V9 1.589(15) . ?
O29 V8 1.613(14) . ?
O29 Cs3 2.892(16) . ?
O21 P1 1.546(12) . ?
O21 V7 1.950(11) . ?
O19 S1 1.485(12) . ?
O20 S1 1.418(11) . ?
O23 V7 1.577(16) . ?
O23 Cs3 2.889(17) 1_554 ?
O2 V3 1.948(9) . ?
O2 V2 1.917(9) . ?
O33 H33A 0.9900 . ?
O33 H33B 0.9900 . ?
O33 V8 2.431(16) . ?
O1 V2 1.927(9) . ?
O1 V1 1.940(9) . ?
O1 Cs4 3.202(9) . ?
O3 V3 1.945(9) . ?
O3 V4 1.907(9) . ?
O5 V5 1.941(9) . ?
O39 Cs4 3.108(9) 5_666 ?
O39 Cs4 3.352(9) . ?
O4 V4 1.918(9) . ?
O4 V5 1.942(8) . ?
O4 Cs4 3.186(9) 5_666 ?
O13 P2 1.529(9) . ?
O13 V2 1.975(9) . ?
O11 P1 1.522(10) . ?
O11 V1 1.963(10) . ?
O7 V2 1.653(9) . ?
O7 Cs4 3.207(9) . ?
O15 P3 1.533(10) . ?
O15 V3 1.975(9) . ?
O15 Cs1 3.407(10) . ?
O26 P3 1.508(10) . ?
O26 V9 1.985(10) . ?
O26 Cs1 3.436(10) . ?
O12 P1 1.531(10) . ?
O12 V2 1.967(9) . ?
O6 V1 1.606(10) . ?
O6 Cs4 3.110(9) . ?
O22 P2 1.523(11) . ?
O22 V6 1.986(11) . ?
O22 Cs1 3.438(11) . ?
O14 P2 1.528(10) . ?
O14 V3 1.978(10) . ?
O14 Cs1 3.286(10) . ?
P3 Cs1 4.047(4) . ?
P1 C1 1.745(9) . ?
P2 Cs1 4.032(4) . ?
V3 Cs1 4.3406(18) . ?
V2 Cs4 3.9592(19) . ?
V4 Cs4 4.058(2) 5_666 ?
V1 Cs4 3.892(2) . ?
V5 Cs4 3.882(2) 5_666 ?
V6 V7 3.067(5) . ?
V6 Cs3 3.965(4) 1_554 ?
V7 Cs3 3.703(4) 1_554 ?
V9 V8 3.036(5) . ?
V9 Cs1 4.453(4) . ?
V8 Cs3 3.826(4) . ?
Cs1 O42 3.11(3) . ?
Cs1 S2A 3.872(10) 7_565 ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C5 C6 1.3900 . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C1 1.3900 . ?
C1 C6 1.3900 . ?
C6 H6 0.9500 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C26 1.58(2) . ?
N2 C25 1.22(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O43 C29 1.50(3) . ?
O43 C29 1.50(3) 7_565 ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 N1 1.41(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 N1 1.200(2) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
O35 S2 1.103(14) . ?
O35 S2A 1.154(14) . ?
S2 O36 1.35(2) . ?
S2 S2A 0.872(12) . ?
S2 O38 1.439(18) . ?
O36 S2A 2.05(2) . ?
S2A O38 1.242(17) . ?
O38 O38 1.56(3) 7_565 ?

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
C18 C13 C14 120.0 . . ?
C18 C13 P3 118.3(6) . . ?
C14 C13 P3 121.6(6) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
O2 Nb1 O3 70.2(3) . . ?
O2 Nb1 V2 35.7(2) . . ?
O2 Nb1 V4 105.1(2) . . ?
O2 Nb1 V1 105.5(3) . . ?
O2 Nb1 V5 156.5(3) . . ?
O2 Nb1 Cs4 137.0(3) . 5_666 ?
O2 Nb1 O35 83.0(4) . . ?
O1 Nb1 O2 71.4(3) . . ?
O1 Nb1 O3 140.1(3) . . ?
O1 Nb1 O4 141.9(3) . . ?
O1 Nb1 V2 35.7(2) . . ?
O1 Nb1 V4 162.4(3) . . ?
O1 Nb1 V1 36.3(2) . . ?
O1 Nb1 V5 106.0(2) . . ?
O1 Nb1 Cs4 127.4(2) . 5_666 ?
O1 Nb1 O35 81.4(4) . . ?
O3 Nb1 V2 105.3(2) . . ?
O3 Nb1 V4 35.5(2) . . ?
O3 Nb1 V1 156.4(3) . . ?
O3 Nb1 V5 104.5(2) . . ?
O3 Nb1 Cs4 89.2(2) . 5_666 ?
O3 Nb1 O35 83.3(4) . . ?
O5 Nb1 O2 141.0(4) . . ?
O5 Nb1 O1 71.9(3) . . ?
O5 Nb1 O3 140.0(4) . . ?
O5 Nb1 O4 71.3(3) . . ?
O5 Nb1 V2 106.7(3) . . ?
O5 Nb1 V4 105.8(3) . . ?
O5 Nb1 V1 36.1(3) . . ?
O5 Nb1 V5 35.9(3) . . ?
O5 Nb1 Cs4 77.7(3) . 5_666 ?
O5 Nb1 O35 79.0(4) . . ?
O39 Nb1 O2 97.5(4) . . ?
O39 Nb1 O1 98.0(4) . . ?
O39 Nb1 O3 97.7(4) . . ?
O39 Nb1 O5 100.1(4) . . ?
O39 Nb1 O4 97.6(4) . . ?
O39 Nb1 V2 99.4(3) . . ?
O39 Nb1 V4 99.6(3) . . ?
O39 Nb1 V1 105.9(3) . . ?
O39 Nb1 V5 105.9(3) . . ?
O39 Nb1 Cs4 46.8(3) . 5_666 ?
O39 Nb1 O35 179.0(4) . . ?
O4 Nb1 O2 139.8(3) . . ?
O4 Nb1 O3 71.0(3) . . ?
O4 Nb1 V2 163.0(3) . . ?
O4 Nb1 V4 35.5(2) . . ?
O4 Nb1 V1 105.8(2) . . ?
O4 Nb1 V5 36.0(2) . . ?
O4 Nb1 Cs4 51.6(3) . 5_666 ?
O4 Nb1 O35 82.4(4) . . ?
V2 Nb1 V4 138.48(5) . . ?
V2 Nb1 V5 137.41(6) . . ?
V2 Nb1 Cs4 145.31(5) . 5_666 ?
V4 Nb1 V5 69.92(5) . . ?
V4 Nb1 Cs4 67.24(4) . 5_666 ?
V1 Nb1 V2 70.66(5) . . ?
V1 Nb1 V4 136.74(6) . . ?
V1 Nb1 V5 69.77(6) . . ?
V1 Nb1 Cs4 107.22(5) . 5_666 ?
V5 Nb1 Cs4 63.77(5) . 5_666 ?
O35 Nb1 V2 80.6(3) . . ?
O35 Nb1 V4 81.0(3) . . ?
O35 Nb1 V1 73.2(3) . . ?
O35 Nb1 V5 73.5(3) . . ?
O35 Nb1 Cs4 133.1(3) . 5_666 ?
C20 C19 C24 120.0 . . ?
C20 C19 P4 120.2(6) . . ?
C20 C19 Cs3 69.0(5) . . ?
C24 C19 P4 119.7(6) . . ?
C24 C19 Cs3 100.5(5) . . ?
P4 C19 Cs3 101.8(5) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 Cs3 88.9(5) . . ?
C21 C20 H20 120.0 . . ?
C21 C20 Cs3 90.7(5) . . ?
Cs3 C20 H20 90.4 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 Cs3 67.4(5) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 Cs3 100.4(5) . . ?
Cs3 C21 H21 101.8 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
O31 Cs2 O31 141.8(4) 7_565 . ?
O31 Cs2 O17 44.6(3) 7_565 . ?
O31 Cs2 O17 163.8(3) 7_565 7_565 ?
O31 Cs2 O17 163.8(3) . . ?
O31 Cs2 O17 44.6(3) . 7_565 ?
O31 Cs2 O33 81.0(2) . . ?
O31 Cs2 O33 81.0(2) 7_565 . ?
O31 Cs2 S2 62.4(2) 7_565 . ?
O31 Cs2 S2 62.4(2) . 7_565 ?
O31 Cs2 S2 125.7(3) 7_565 7_565 ?
O31 Cs2 S2 125.7(3) . . ?
O31 Cs2 O38 84.9(3) 7_565 . ?
O31 Cs2 O38 109.2(3) 7_565 7_565 ?
O31 Cs2 O38 84.9(3) . 7_565 ?
O31 Cs2 O38 109.2(3) . . ?
O17 Cs2 O17 124.5(5) . 7_565 ?
O17 Cs2 O33 114.7(2) 7_565 . ?
O17 Cs2 O33 114.7(2) . . ?
O17 Cs2 S2 129.7(3) . 7_565 ?
O17 Cs2 S2 70.1(3) 7_565 7_565 ?
O17 Cs2 S2 129.7(3) 7_565 . ?
O17 Cs2 S2 70.1(3) . . ?
O30 Cs2 O31 46.0(3) 7_565 7_565 ?
O30 Cs2 O31 46.0(3) . . ?
O30 Cs2 O31 97.5(3) 7_565 . ?
O30 Cs2 O31 97.5(3) . 7_565 ?
O30 Cs2 O17 141.6(3) . . ?
O30 Cs2 O17 141.6(3) 7_565 7_565 ?
O30 Cs2 O17 90.6(3) 7_565 . ?
O30 Cs2 O17 90.6(3) . 7_565 ?
O30 Cs2 O30 51.8(4) 7_565 . ?
O30 Cs2 O33 50.3(3) 7_565 . ?
O30 Cs2 O33 50.3(3) . . ?
O30 Cs2 S2 72.9(3) 7_565 . ?
O30 Cs2 S2 100.9(3) 7_565 7_565 ?
O30 Cs2 S2 72.9(3) . 7_565 ?
O30 Cs2 S2 100.9(3) . . ?
O30 Cs2 O38 100.3(3) . . ?
O30 Cs2 O38 89.2(3) 7_565 . ?
O30 Cs2 O38 100.3(3) 7_565 7_565 ?
O30 Cs2 O38 89.2(3) . 7_565 ?
O41 Cs2 O31 96.5(3) . 7_565 ?
O41 Cs2 O31 96.5(3) . . ?
O41 Cs2 O17 67.4(3) . . ?
O41 Cs2 O17 67.4(3) . 7_565 ?
O41 Cs2 O30 122.9(5) . . ?
O41 Cs2 O30 122.9(5) . 7_565 ?
O41 Cs2 O33 171.8(6) . . ?
O41 Cs2 S2 134.2(4) . . ?
O41 Cs2 S2 134.2(4) . 7_565 ?
O41 Cs2 O38 136.0(6) . 7_565 ?
O41 Cs2 O38 136.0(6) . . ?
S2 Cs2 O33 51.3(2) . . ?
S2 Cs2 O33 51.3(2) 7_565 . ?
S2 Cs2 S2 67.2(3) 7_565 . ?
O38 Cs2 O17 107.5(3) 7_565 . ?
O38 Cs2 O17 84.8(3) . . ?
O38 Cs2 O17 84.8(3) 7_565 7_565 ?
O38 Cs2 O17 107.5(3) . 7_565 ?
O38 Cs2 O33 51.8(3) 7_565 . ?
O38 Cs2 O33 51.8(3) . . ?
O38 Cs2 S2 22.5(3) . . ?
O38 Cs2 S2 47.2(3) 7_565 . ?
O38 Cs2 S2 22.5(3) 7_565 7_565 ?
O38 Cs2 S2 47.2(3) . 7_565 ?
O38 Cs2 O38 25.5(5) . 7_565 ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C7 P2 119.8(6) . . ?
C12 C7 C8 120.0 . . ?
C12 C7 P2 120.0(6) . . ?
C7 C12 H12 120.0 . . ?
C7 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
S2 O40 Cs1 129.7(6) . . ?
S2A O40 Cs1 123.5(8) . . ?
S2A O40 S2 27.6(5) . . ?
V4 O9 Cs4 102.2(4) . 5_666 ?
P3 O16 V4 140.1(6) . . ?
P4 O32 V4 136.9(6) . 7_565 ?
V5 O10 Cs4 105.4(4) . 5_666 ?
P4 O31 Cs2 97.8(5) . . ?
P4 O31 V5 137.7(7) . 7_565 ?
V5 O31 Cs2 114.1(4) 7_565 . ?
V5 O17 Cs2 102.6(5) . . ?
S1 O17 Cs2 121.0(8) . . ?
S1 O17 V5 127.2(9) . . ?
V6 O25 V7 102.3(5) . . ?
V6 O25 Cs3 88.6(4) . 1_554 ?
V7 O25 Cs3 80.1(3) . 1_554 ?
Cs2 O30 Cs3 99.7(3) . . ?
P4 O30 Cs2 106.4(5) . . ?
P4 O30 V8 144.3(7) . . ?
P4 O30 Cs3 108.5(5) . . ?
V8 O30 Cs2 106.7(4) . . ?
V8 O30 Cs3 78.5(3) . . ?
V9 O28 V8 98.8(5) . . ?
V6 O24 Cs3 101.8(6) . 1_554 ?
V8 O29 Cs3 113.2(7) . . ?
P1 O21 V7 140.4(7) . . ?
V7 O23 Cs3 108.4(7) . 1_554 ?
V3 O2 Nb1 105.6(4) . . ?
V2 O2 Nb1 104.1(4) . . ?
V2 O2 V3 144.8(5) . . ?
Cs2 O33 H33A 115.3 . . ?
Cs2 O33 H33B 115.3 . . ?
H33A O33 H33B 112.3 . . ?
V8 O33 Cs2 79.7(4) . . ?
V8 O33 H33A 115.3 . . ?
V8 O33 H33B 115.3 . . ?
Nb1 O1 Cs4 102.8(3) . . ?
V2 O1 Nb1 105.2(4) . . ?
V2 O1 V1 144.0(5) . . ?
V2 O1 Cs4 98.0(3) . . ?
V1 O1 Nb1 104.2(4) . . ?
V1 O1 Cs4 95.2(3) . . ?
V3 O3 Nb1 105.0(4) . . ?
V4 O3 Nb1 103.9(4) . . ?
V4 O3 V3 145.4(5) . . ?
V5 O5 Nb1 105.2(4) . . ?
Nb1 O39 Cs4 106.2(4) . . ?
Nb1 O39 Cs4 109.1(4) . 5_666 ?
Cs4 O39 Cs4 118.1(3) 5_666 . ?
Nb1 O4 Cs4 97.4(3) . 5_666 ?
V4 O4 Nb1 105.2(4) . . ?
V4 O4 V5 142.7(5) . . ?
V4 O4 Cs4 102.5(3) . 5_666 ?
V5 O4 Nb1 104.7(4) . . ?
V5 O4 Cs4 95.3(3) . 5_666 ?
P2 O13 V2 139.9(6) . . ?
P1 O11 V1 136.6(6) . . ?
V2 O7 Cs4 104.5(4) . . ?
P3 O15 V3 139.9(6) . . ?
P3 O15 Cs1 103.4(5) . . ?
V3 O15 Cs1 104.4(4) . . ?
P3 O26 V9 140.0(6) . . ?
P3 O26 Cs1 102.8(4) . . ?
V9 O26 Cs1 107.4(4) . . ?
P1 O12 V2 137.5(6) . . ?
V1 O6 Cs4 106.8(4) . . ?
P2 O22 V6 140.3(7) . . ?
P2 O22 Cs1 101.7(5) . . ?
V6 O22 Cs1 111.6(4) . . ?
P2 O14 V3 136.9(6) . . ?
P2 O14 Cs1 108.1(5) . . ?
V3 O14 Cs1 108.6(4) . . ?
C13 P3 Cs1 133.2(4) . . ?
O16 P3 C13 103.6(6) . . ?
O16 P3 O15 112.2(5) . . ?
O16 P3 Cs1 123.1(4) . . ?
O15 P3 C13 109.9(5) . . ?
O15 P3 Cs1 55.0(4) . . ?
O26 P3 C13 109.2(5) . . ?
O26 P3 O16 111.5(6) . . ?
O26 P3 O15 110.2(6) . . ?
O26 P3 Cs1 55.9(4) . . ?
C19 P4 Cs2 121.9(5) . . ?
O32 P4 C19 107.2(6) . . ?
O32 P4 Cs2 130.3(4) . . ?
O32 P4 O30 111.0(6) . . ?
O31 P4 C19 109.3(6) . . ?
O31 P4 Cs2 58.8(4) . . ?
O31 P4 O32 113.4(6) . . ?
O31 P4 O30 109.8(6) . . ?
O30 P4 C19 105.8(6) . . ?
O30 P4 Cs2 51.0(4) . . ?
O21 P1 C1 106.9(6) . . ?
O11 P1 O21 107.5(6) . . ?
O11 P1 O12 114.4(5) . . ?
O11 P1 C1 106.5(6) . . ?
O12 P1 O21 110.6(6) . . ?
O12 P1 C1 110.5(6) . . ?
C7 P2 Cs1 123.9(4) . . ?
O13 P2 C7 106.3(5) . . ?
O13 P2 Cs1 129.8(4) . . ?
O22 P2 C7 107.0(6) . . ?
O22 P2 O13 112.7(6) . . ?
O22 P2 O14 107.3(6) . . ?
O22 P2 Cs1 56.6(4) . . ?
O14 P2 C7 110.0(6) . . ?
O14 P2 O13 113.3(5) . . ?
O14 P2 Cs1 50.8(4) . . ?
O8 V3 O2 104.0(4) . . ?
O8 V3 O3 106.8(4) . . ?
O8 V3 O15 101.9(4) . . ?
O8 V3 O14 103.2(4) . . ?
O8 V3 Cs1 128.4(3) . . ?
O2 V3 O15 153.6(4) . . ?
O2 V3 O14 90.8(4) . . ?
O2 V3 Cs1 114.3(3) . . ?
O3 V3 O2 78.0(4) . . ?
O3 V3 O15 90.1(4) . . ?
O3 V3 O14 149.7(4) . . ?
O3 V3 Cs1 113.8(3) . . ?
O15 V3 O14 87.9(4) . . ?
O15 V3 Cs1 49.5(3) . . ?
O14 V3 Cs1 45.9(3) . . ?
Nb1 V2 Cs4 70.83(4) . . ?
O2 V2 Nb1 40.2(3) . . ?
O2 V2 O1 79.3(4) . . ?
O2 V2 O13 90.2(4) . . ?
O2 V2 O12 149.5(4) . . ?
O2 V2 Cs4 96.1(3) . . ?
O1 V2 Nb1 39.1(3) . . ?
O1 V2 O13 151.8(4) . . ?
O1 V2 O12 91.0(4) . . ?
O1 V2 Cs4 53.2(3) . . ?
O13 V2 Nb1 125.7(3) . . ?
O13 V2 Cs4 154.9(3) . . ?
O7 V2 Nb1 110.4(3) . . ?
O7 V2 O2 106.6(4) . . ?
O7 V2 O1 104.8(4) . . ?
O7 V2 O13 103.3(4) . . ?
O7 V2 O12 103.8(4) . . ?
O7 V2 Cs4 51.6(3) . . ?
O12 V2 Nb1 124.5(3) . . ?
O12 V2 O13 84.8(4) . . ?
O12 V2 Cs4 101.0(3) . . ?
Nb1 V4 Cs4 66.32(4) . 5_666 ?
O9 V4 Nb1 109.0(3) . . ?
O9 V4 O16 106.9(4) . . ?
O9 V4 O32 102.8(5) . 7_565 ?
O9 V4 O3 104.2(4) . . ?
O9 V4 O4 104.3(4) . . ?
O9 V4 Cs4 54.3(3) . 5_666 ?
O16 V4 Nb1 124.9(3) . . ?
O16 V4 O32 83.3(4) . 7_565 ?
O16 V4 Cs4 160.9(3) . 5_666 ?
O32 V4 Nb1 126.1(3) 7_565 . ?
O32 V4 Cs4 102.5(3) 7_565 5_666 ?
O3 V4 Nb1 40.6(3) . . ?
O3 V4 O16 90.7(4) . . ?
O3 V4 O32 152.9(4) . 7_565 ?
O3 V4 O4 79.9(4) . . ?
O3 V4 Cs4 91.8(3) . 5_666 ?
O4 V4 Nb1 39.3(3) . . ?
O4 V4 O16 148.8(4) . . ?
O4 V4 O32 91.6(4) . 7_565 ?
O4 V4 Cs4 50.0(3) . 5_666 ?
Nb1 V1 Cs4 71.87(5) . . ?
O1 V1 Nb1 39.4(3) . . ?
O1 V1 O11 90.3(4) . . ?
O1 V1 Cs4 55.0(3) . . ?
O11 V1 Nb1 117.8(3) . . ?
O11 V1 Cs4 113.3(3) . . ?
O6 V1 Nb1 116.4(3) . . ?
O6 V1 O1 104.0(4) . . ?
O6 V1 O11 107.9(5) . . ?
O6 V1 Cs4 49.9(3) . . ?
Nb1 V5 Cs4 68.63(5) . 5_666 ?
O10 V5 Nb1 116.1(3) . . ?
O10 V5 O31 106.8(5) . 7_565 ?
O10 V5 O17 105.0(5) . . ?
O10 V5 O5 107.4(5) . . ?
O10 V5 O4 104.3(4) . . ?
O10 V5 Cs4 51.5(3) . 5_666 ?
O31 V5 Nb1 119.4(3) 7_565 . ?
O31 V5 O17 81.8(5) 7_565 . ?
O31 V5 Cs4 117.0(3) 7_565 5_666 ?
O17 V5 Nb1 122.1(4) . . ?
O17 V5 Cs4 152.0(4) . 5_666 ?
O5 V5 Nb1 38.9(3) . . ?
O5 V5 O31 145.7(4) . 7_565 ?
O5 V5 O17 92.1(5) . . ?
O5 V5 O4 77.5(4) . . ?
O5 V5 Cs4 83.0(3) . 5_666 ?
O4 V5 Nb1 39.3(3) . . ?
O4 V5 O31 91.4(4) . 7_565 ?
O4 V5 O17 150.6(5) . . ?
O4 V5 Cs4 54.8(3) . 5_666 ?
O25 V6 O25 76.0(6) . 7_565 ?
O25 V6 O22 150.2(5) 7_565 7_565 ?
O25 V6 O22 93.0(4) 7_565 . ?
O25 V6 O22 150.2(5) . . ?
O25 V6 O22 93.0(4) . 7_565 ?
O25 V6 V7 38.9(3) . . ?
O25 V6 V7 38.9(3) 7_565 . ?
O25 V6 Cs3 61.7(3) 7_565 1_554 ?
O25 V6 Cs3 61.7(3) . 1_554 ?
O24 V6 O25 104.0(5) . . ?
O24 V6 O25 104.0(5) . 7_565 ?
O24 V6 O22 105.5(5) . 7_565 ?
O24 V6 O22 105.5(5) . . ?
O24 V6 V7 116.9(6) . . ?
O24 V6 Cs3 54.9(5) . 1_554 ?
O22 V6 O22 83.0(6) 7_565 . ?
O22 V6 V7 120.2(3) 7_565 . ?
O22 V6 V7 120.2(3) . . ?
O22 V6 Cs3 136.6(3) 7_565 1_554 ?
O22 V6 Cs3 136.6(3) . 1_554 ?
V7 V6 Cs3 62.01(9) . 1_554 ?
O25 V7 O25 75.8(6) 7_565 . ?
O25 V7 V6 38.8(3) . . ?
O25 V7 V6 38.8(3) 7_565 . ?
O25 V7 Cs3 68.3(3) 7_565 1_554 ?
O25 V7 Cs3 68.3(3) . 1_554 ?
O21 V7 O25 151.2(5) . . ?
O21 V7 O25 93.8(4) . 7_565 ?
O21 V7 O25 93.8(4) 7_565 . ?
O21 V7 O25 151.2(5) 7_565 7_565 ?
O21 V7 O21 82.6(7) . 7_565 ?
O21 V7 V6 121.2(3) . . ?
O21 V7 V6 121.2(3) 7_565 . ?
O21 V7 Cs3 133.1(4) . 1_554 ?
O21 V7 Cs3 133.1(4) 7_565 1_554 ?
O23 V7 O25 105.5(6) . 7_565 ?
O23 V7 O25 105.5(6) . . ?
O23 V7 O21 103.1(6) . . ?
O23 V7 O21 103.1(6) . 7_565 ?
O23 V7 V6 118.8(6) . . ?
O23 V7 Cs3 47.8(6) . 1_554 ?
V6 V7 Cs3 70.99(9) . 1_554 ?
O28 V9 O28 77.8(6) . 7_565 ?
O28 V9 V8 40.8(3) . . ?
O28 V9 V8 40.8(3) 7_565 . ?
O28 V9 Cs1 118.1(3) 7_565 . ?
O28 V9 Cs1 118.1(3) . . ?
O27 V9 O28 101.1(5) . 7_565 ?
O27 V9 O28 101.1(5) . . ?
O27 V9 O26 103.0(5) . 7_565 ?
O27 V9 O26 103.0(5) . . ?
O27 V9 V8 117.8(6) . . ?
O27 V9 Cs1 128.4(6) . . ?
O26 V9 O28 92.2(4) . 7_565 ?
O26 V9 O28 155.3(5) 7_565 7_565 ?
O26 V9 O28 155.3(5) . . ?
O26 V9 O28 92.2(4) 7_565 . ?
O26 V9 O26 87.7(6) . 7_565 ?
O26 V9 V8 120.1(3) . . ?
O26 V9 V8 120.1(3) 7_565 . ?
O26 V9 Cs1 47.4(3) . . ?
O26 V9 Cs1 47.4(3) 7_565 . ?
V8 V9 Cs1 113.78(12) . . ?
O30 V8 Cs2 45.8(3) 7_565 . ?
O30 V8 Cs2 45.8(3) . . ?
O30 V8 O30 85.8(7) 7_565 . ?
O30 V8 O28 94.0(4) . . ?
O30 V8 O28 94.0(4) 7_565 7_565 ?
O30 V8 O28 156.6(4) 7_565 . ?
O30 V8 O28 156.6(4) . 7_565 ?
O30 V8 O33 84.8(4) . . ?
O30 V8 O33 84.8(4) 7_565 . ?
O30 V8 V9 121.9(3) 7_565 . ?
O30 V8 V9 121.9(3) . . ?
O30 V8 Cs3 71.0(3) 7_565 . ?
O30 V8 Cs3 71.0(3) . . ?
O28 V8 Cs2 121.2(3) . . ?
O28 V8 Cs2 121.2(3) 7_565 . ?
O28 V8 O28 77.0(6) 7_565 . ?
O28 V8 O33 71.8(4) . . ?
O28 V8 O33 71.8(4) 7_565 . ?
O28 V8 V9 40.4(3) 7_565 . ?
O28 V8 V9 40.4(3) . . ?
O28 V8 Cs3 131.0(3) 7_565 . ?
O28 V8 Cs3 131.0(3) . . ?
O29 V8 Cs2 125.6(6) . . ?
O29 V8 O30 102.8(5) . . ?
O29 V8 O30 102.8(5) . 7_565 ?
O29 V8 O28 100.1(5) . . ?
O29 V8 O28 100.1(5) . 7_565 ?
O29 V8 O33 169.5(7) . . ?
O29 V8 V9 116.3(6) . . ?
O29 V8 Cs3 44.0(6) . . ?
O33 V8 Cs2 64.9(4) . . ?
O33 V8 V9 53.2(4) . . ?
O33 V8 Cs3 146.5(4) . . ?
V9 V8 Cs2 118.12(12) . . ?
V9 V8 Cs3 160.30(13) . . ?
Cs3 V8 Cs2 81.59(10) . . ?
O17 S1 O18 108.0(7) . . ?
O19 S1 O18 108.1(6) . . ?
O19 S1 O17 109.3(8) . . ?
O20 S1 O18 110.5(7) . . ?
O20 S1 O17 108.4(8) . . ?
O20 S1 O19 112.5(7) . . ?
O9 Cs4 Nb1 65.55(15) 5_666 5_666 ?
O9 Cs4 V2 152.80(15) 5_666 . ?
O9 Cs4 V1 111.69(17) 5_666 . ?
O9 Cs4 V5 77.08(16) 5_666 5_666 ?
O10 Cs4 Nb1 69.19(17) 5_666 5_666 ?
O10 Cs4 O9 93.7(2) 5_666 5_666 ?
O10 Cs4 O1 125.1(2) 5_666 . ?
O10 Cs4 O39 86.4(2) 5_666 . ?
O10 Cs4 O4 52.2(2) 5_666 5_666 ?
O10 Cs4 O7 87.1(2) 5_666 . ?
O10 Cs4 V2 105.47(17) 5_666 . ?
O10 Cs4 V1 151.96(17) 5_666 . ?
O10 Cs4 V5 23.08(17) 5_666 5_666 ?
O1 Cs4 Nb1 120.94(16) . 5_666 ?
O1 Cs4 O9 141.0(2) . 5_666 ?
O1 Cs4 O39 52.3(2) . . ?
O1 Cs4 O7 52.6(2) . . ?
O1 Cs4 V2 28.81(16) . . ?
O1 Cs4 V1 29.76(15) . . ?
O1 Cs4 V5 138.21(16) . 5_666 ?
O39 Cs4 Nb1 76.00(16) . 5_666 ?
O39 Cs4 Nb1 24.11(17) 5_666 5_666 ?
O39 Cs4 O9 76.6(2) 5_666 5_666 ?
O39 Cs4 O9 138.6(2) . 5_666 ?
O39 Cs4 O10 88.7(2) 5_666 5_666 ?
O39 Cs4 O1 98.4(2) 5_666 . ?
O39 Cs4 O39 61.9(3) 5_666 . ?
O39 Cs4 O4 54.7(2) 5_666 5_666 ?
O39 Cs4 O7 138.1(2) 5_666 . ?
O39 Cs4 O6 81.5(2) 5_666 . ?
O39 Cs4 V2 63.30(16) . . ?
O39 Cs4 V2 122.01(17) 5_666 . ?
O39 Cs4 V1 85.95(17) 5_666 . ?
O39 Cs4 V1 66.89(15) . . ?
O39 Cs4 V5 69.57(16) 5_666 5_666 ?
O39 Cs4 V5 88.56(16) . 5_666 ?
O4 Cs4 Nb1 31.00(16) 5_666 5_666 ?
O4 Cs4 O9 51.0(2) 5_666 5_666 ?
O4 Cs4 O1 151.1(2) 5_666 . ?
O4 Cs4 O39 100.6(2) 5_666 . ?
O4 Cs4 O7 139.2(2) 5_666 . ?
O4 Cs4 V2 155.09(15) 5_666 . ?
O4 Cs4 V1 138.20(16) 5_666 . ?
O4 Cs4 V5 29.88(15) 5_666 5_666 ?
O7 Cs4 Nb1 144.25(17) . 5_666 ?
O7 Cs4 O9 145.3(2) . 5_666 ?
O7 Cs4 O39 76.2(2) . . ?
O7 Cs4 V2 23.83(17) . . ?
O7 Cs4 V1 78.78(17) . . ?
O7 Cs4 V5 109.87(17) . 5_666 ?
O6 Cs4 Nb1 102.39(18) . 5_666 ?
O6 Cs4 O9 88.5(2) . 5_666 ?
O6 Cs4 O10 169.3(2) . 5_666 ?
O6 Cs4 O1 52.7(2) . . ?
O6 Cs4 O39 85.1(2) . . ?
O6 Cs4 O4 123.4(2) . 5_666 ?
O6 Cs4 O7 97.1(2) . . ?
O6 Cs4 V2 76.28(18) . . ?
O6 Cs4 V1 23.27(17) . . ?
O6 Cs4 V5 149.90(18) . 5_666 ?
V2 Cs4 Nb1 139.28(4) . 5_666 ?
V1 Cs4 Nb1 109.86(4) . 5_666 ?
V1 Cs4 V2 55.85(4) . . ?
V5 Cs4 Nb1 47.60(3) 5_666 5_666 ?
V5 Cs4 V2 126.17(5) 5_666 . ?
V5 Cs4 V1 151.73(5) 5_666 . ?
O40 Cs1 O40 94.5(5) 7_565 . ?
O40 Cs1 O15 131.7(3) . 7_565 ?
O40 Cs1 O15 47.2(3) . . ?
O40 Cs1 O15 131.7(3) 7_565 . ?
O40 Cs1 O15 47.2(3) 7_565 7_565 ?
O40 Cs1 O26 105.3(3) 7_565 . ?
O40 Cs1 O26 105.3(3) . 7_565 ?
O40 Cs1 O26 71.1(3) . . ?
O40 Cs1 O26 71.1(3) 7_565 7_565 ?
O40 Cs1 O22 75.0(3) . . ?
O40 Cs1 O22 107.7(3) 7_565 . ?
O40 Cs1 O22 107.7(3) . 7_565 ?
O40 Cs1 O22 75.0(3) 7_565 7_565 ?
O40 Cs1 O14 48.8(3) 7_565 7_565 ?
O40 Cs1 O14 132.5(3) 7_565 . ?
O40 Cs1 O14 132.5(3) . 7_565 ?
O40 Cs1 O14 48.8(3) . . ?
O40 Cs1 O42 122.2(4) 7_565 . ?
O40 Cs1 O42 122.2(4) . . ?
O40 Cs1 S2A 17.8(3) 7_565 7_565 ?
O40 Cs1 S2A 77.4(3) . 7_565 ?
O15 Cs1 O15 132.7(3) 7_565 . ?
O15 Cs1 O26 89.9(2) 7_565 . ?
O15 Cs1 O26 89.9(2) . 7_565 ?
O15 Cs1 O26 42.8(2) . . ?
O15 Cs1 O26 42.8(2) 7_565 7_565 ?
O15 Cs1 O22 91.2(2) . . ?
O15 Cs1 O22 136.2(2) 7_565 . ?
O15 Cs1 O22 136.2(2) . 7_565 ?
O15 Cs1 O22 91.2(2) 7_565 7_565 ?
O15 Cs1 S2A 119.0(2) . 7_565 ?
O15 Cs1 S2A 64.4(2) 7_565 7_565 ?
O26 Cs1 O26 47.2(3) . 7_565 ?
O26 Cs1 O22 178.7(2) 7_565 . ?
O26 Cs1 O22 178.7(2) . 7_565 ?
O26 Cs1 O22 133.9(2) 7_565 7_565 ?
O26 Cs1 O22 133.9(2) . . ?
O26 Cs1 S2A 103.9(2) . 7_565 ?
O26 Cs1 S2A 80.8(2) 7_565 7_565 ?
O22 Cs1 O22 45.0(3) 7_565 . ?
O22 Cs1 S2A 76.0(2) 7_565 7_565 ?
O22 Cs1 S2A 98.1(2) . 7_565 ?
O14 Cs1 O15 48.3(2) 7_565 7_565 ?
O14 Cs1 O15 48.3(2) . . ?
O14 Cs1 O15 179.0(2) 7_565 . ?
O14 Cs1 O15 179.0(2) . 7_565 ?
O14 Cs1 O26 138.3(2) . 7_565 ?
O14 Cs1 O26 138.2(2) 7_565 . ?
O14 Cs1 O26 91.1(2) 7_565 7_565 ?
O14 Cs1 O26 91.1(2) . . ?
O14 Cs1 O22 87.8(2) . 7_565 ?
O14 Cs1 O22 87.8(2) 7_565 . ?
O14 Cs1 O22 42.8(2) 7_565 7_565 ?
O14 Cs1 O22 42.8(2) . . ?
O14 Cs1 O14 130.7(4) . 7_565 ?
O14 Cs1 S2A 61.3(2) 7_565 7_565 ?
O14 Cs1 S2A 115.4(2) . 7_565 ?
O42 Cs1 O15 104.9(2) . 7_565 ?
O42 Cs1 O15 104.9(2) . . ?
O42 Cs1 O26 127.1(5) . . ?
O42 Cs1 O26 127.1(5) . 7_565 ?
O42 Cs1 O22 53.2(5) . 7_565 ?
O42 Cs1 O22 53.2(5) . . ?
O42 Cs1 O14 74.4(3) . 7_565 ?
O42 Cs1 O14 74.4(3) . . ?
O42 Cs1 S2A 128.5(5) . 7_565 ?
C19 Cs3 C19 127.4(3) 7_565 . ?
C19 Cs3 O30 85.3(2) . 7_565 ?
C19 Cs3 O30 42.4(2) . . ?
C19 Cs3 O30 85.3(2) 7_565 . ?
C19 Cs3 O30 42.4(2) 7_565 7_565 ?
C19 Cs3 V7 116.14(13) 7_565 1_556 ?
C19 Cs3 V7 116.14(13) . 1_556 ?
C20 Cs3 C19 22.2(9) 7_565 7_565 ?
C20 Cs3 C19 134.9(3) . 7_565 ?
C20 Cs3 C19 22.16(8) . . ?
C20 Cs3 C19 134.9(9) 7_565 . ?
C20 Cs3 C20 131.0(9) 7_565 . ?
C20 Cs3 O25 79.0(3) . 1_556 ?
C20 Cs3 O25 116.1(9) 7_565 1_556 ?
C20 Cs3 O25 116.1(3) . 7_566 ?
C20 Cs3 O25 79.0(9) 7_565 7_566 ?
C20 Cs3 O30 53.7(9) 7_565 7_565 ?
C20 Cs3 O30 53.7(3) . . ?
C20 Cs3 O30 94.2(2) . 7_565 ?
C20 Cs3 O30 94.2(9) 7_565 . ?
C20 Cs3 V7 106.5(9) 7_565 1_556 ?
C20 Cs3 V7 106.55(18) . 1_556 ?
O25 Cs3 C19 134.9(2) 7_566 . ?
O25 Cs3 C19 94.8(2) 1_556 . ?
O25 Cs3 C19 94.8(2) 7_566 7_565 ?
O25 Cs3 C19 134.9(2) 1_556 7_565 ?
O25 Cs3 O25 40.6(4) 7_566 1_556 ?
O25 Cs3 O30 157.9(3) 1_556 7_565 ?
O25 Cs3 O30 132.3(3) 1_556 . ?
O25 Cs3 O30 132.3(3) 7_566 7_565 ?
O25 Cs3 O30 157.9(3) 7_566 . ?
O25 Cs3 V7 31.61(17) 1_556 1_556 ?
O25 Cs3 V7 31.61(18) 7_566 1_556 ?
O30 Cs3 O30 42.9(3) 7_565 . ?
O30 Cs3 V7 158.51(17) 7_565 1_556 ?
O30 Cs3 V7 158.51(17) . 1_556 ?
O24 Cs3 C19 101.3(2) 1_556 . ?
O24 Cs3 C19 101.3(2) 1_556 7_565 ?
O24 Cs3 C20 79.2(9) 1_556 7_565 ?
O24 Cs3 C20 79.2(2) 1_556 . ?
O24 Cs3 O25 48.9(3) 1_556 1_556 ?
O24 Cs3 O25 48.9(3) 1_556 7_566 ?
O24 Cs3 O30 109.4(3) 1_556 . ?
O24 Cs3 O30 109.4(3) 1_556 7_565 ?
O24 Cs3 V7 70.2(3) 1_556 1_556 ?
O29 Cs3 C19 73.58(19) . 7_565 ?
O29 Cs3 C19 73.58(19) . . ?
O29 Cs3 C20 65.5(9) . 7_565 ?
O29 Cs3 C20 65.54(15) . . ?
O29 Cs3 O25 109.9(3) . 7_566 ?
O29 Cs3 O25 109.9(3) . 1_556 ?
O29 Cs3 O30 48.9(3) . 7_565 ?
O29 Cs3 O30 48.9(3) . . ?
O29 Cs3 O24 65.8(4) . 1_556 ?
O29 Cs3 V7 136.1(3) . 1_556 ?
O23 Cs3 C19 112.51(17) 1_556 7_565 ?
O23 Cs3 C19 112.51(17) 1_556 . ?
O23 Cs3 C20 112.47(17) 1_556 . ?
O23 Cs3 C20 112.5(9) 1_556 7_565 ?
O23 Cs3 O25 51.7(3) 1_556 7_566 ?
O23 Cs3 O25 51.7(3) 1_556 1_556 ?
O23 Cs3 O30 147.5(3) 1_556 7_565 ?
O23 Cs3 O30 147.5(3) 1_556 . ?
O23 Cs3 O24 94.1(4) 1_556 1_556 ?
O23 Cs3 O29 159.9(4) 1_556 . ?
O23 Cs3 V7 23.8(3) 1_556 1_556 ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C1 P1 120.1(7) . . ?
C6 C1 P1 119.7(7) . . ?
C6 C1 C2 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 C5 120.0 . . ?
C1 C6 H6 120.0 . . ?
H2A N2 H2B 107.1 . . ?
C26 N2 H2A 107.7 . . ?
C26 N2 H2B 107.7 . . ?
C25 N2 H2A 107.7 . . ?
C25 N2 H2B 107.7 . . ?
C25 N2 C26 118.4(12) . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C29 O43 C29 147(5) 7_565 . ?
O43 C29 H29A 109.5 . . ?
O43 C29 H29B 109.5 . . ?
O43 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
C27 N1 H1A 97.0 . . ?
C27 N1 H1B 97.0 . . ?
C28 N1 C27 157(4) . . ?
C28 N1 H1A 97.0 . . ?
C28 N1 H1B 97.0 . . ?
H1A N1 H1B 103.5 . . ?
S2 O35 Nb1 137.4(9) . . ?
S2 O35 S2A 45.4(7) . . ?
S2A O35 Nb1 143.6(9) . . ?
O40 S2 Cs2 145.7(6) . . ?
O35 S2 Cs2 120.8(8) . . ?
O35 S2 O40 91.0(9) . . ?
O35 S2 O36 122.0(13) . . ?
O35 S2 O38 113.9(11) . . ?
O36 S2 Cs2 88.6(10) . . ?
O36 S2 O40 84.2(10) . . ?
O36 S2 O38 123.3(13) . . ?
S2A S2 Cs2 126.0(10) . . ?
S2A S2 O40 49.1(10) . . ?
S2A S2 O35 70.4(11) . . ?
S2A S2 O36 133.1(15) . . ?
S2A S2 O38 59.1(11) . . ?
O38 S2 Cs2 69.8(7) . . ?
O38 S2 O40 86.5(8) . . ?
S2 O36 S2A 18.1(6) . . ?
O40 S2A O37 94.5(8) . . ?
O40 S2A Cs1 38.7(6) . . ?
O40 S2A O36 74.6(9) . . ?
O37 S2A Cs1 94.3(5) . . ?
O37 S2A O36 156.7(9) . . ?
O35 S2A O40 113.0(10) . . ?
O35 S2A O37 86.9(9) . . ?
O35 S2A Cs1 151.7(8) . . ?
O35 S2A O36 79.0(9) . . ?
O35 S2A O38 126.4(12) . . ?
S2 S2A O40 103.2(13) . . ?
S2 S2A O37 150.2(13) . . ?
S2 S2A Cs1 114.5(10) . . ?
S2 S2A O35 64.2(10) . . ?
S2 S2A O36 28.8(10) . . ?
S2 S2A O38 83.9(12) . . ?
O36 S2A Cs1 89.6(6) . . ?
O38 S2A O40 115.7(11) . . ?
O38 S2A O37 109.9(11) . . ?
O38 S2A Cs1 79.7(8) . . ?
O38 S2A O36 93.4(11) . . ?
S2 O38 Cs2 87.7(7) . . ?
S2 O38 O38 154.5(7) . 7_565 ?
S2A O38 Cs2 122.7(9) . . ?
S2A O38 S2 37.0(7) . . ?
S2A O38 O38 158.8(8) . 7_565 ?
O38 O38 Cs2 77.2(2) 7_565 . ?

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
C13 C18 C17 C16 0.0 . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C18 C13 P3 O16 -70.9(7) . . . . ?
C18 C13 P3 O15 49.2(8) . . . . ?
C18 C13 P3 O26 170.1(7) . . . . ?
C18 C13 P3 Cs1 109.4(6) . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C14 C13 P3 O16 106.2(7) . . . . ?
C14 C13 P3 O15 -133.8(7) . . . . ?
C14 C13 P3 O26 -12.8(9) . . . . ?
C14 C13 P3 Cs1 -73.6(8) . . . . ?
Nb1 O35 S2 Cs2 112.4(11) . . . . ?
Nb1 O35 S2 O40 -81.2(13) . . . . ?
Nb1 O35 S2 O36 3(2) . . . . ?
Nb1 O35 S2 S2A -126.7(14) . . . . ?
Nb1 O35 S2 O38 -167.7(10) . . . . ?
Nb1 O35 S2A O40 20(2) . . . . ?
Nb1 O35 S2A O37 -73.7(15) . . . . ?
Nb1 O35 S2A Cs1 20(3) . . . . ?
Nb1 O35 S2A S2 113.9(16) . . . . ?
Nb1 O35 S2A O36 87.7(15) . . . . ?
Nb1 O35 S2A O38 173.7(12) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 Cs3 -89.1(5) . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C20 C19 P4 Cs2 -114.2(7) . . . . ?
C20 C19 P4 O32 57.8(9) . . . . ?
C20 C19 P4 O31 -178.9(8) . . . . ?
C20 C19 P4 O30 -60.7(9) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C24 C19 C20 Cs3 -90.2(5) . . . . ?
C24 C19 P4 Cs2 67.7(8) . . . . ?
C24 C19 P4 O32 -120.2(8) . . . . ?
C24 C19 P4 O31 3.1(10) . . . . ?
C24 C19 P4 O30 121.2(8) . . . . ?
Cs2 O31 P4 C19 116.3(5) . . . . ?
Cs2 O31 P4 O32 -124.2(5) . . . . ?
Cs2 O31 P4 O30 0.7(6) . . . . ?
Cs2 O17 S1 O18 -75.0(8) . . . . ?
Cs2 O17 S1 O19 167.6(6) . . . . ?
Cs2 O17 S1 O20 44.7(9) . . . . ?
Cs2 O30 P4 C19 -118.6(5) . . . . ?
Cs2 O30 P4 O32 125.5(5) . . . . ?
Cs2 O30 P4 O31 -0.8(7) . . . . ?
Cs2 S2 O36 S2A 141.4(19) . . . . ?
Cs2 S2 S2A O40 -136.2(9) . . . . ?
Cs2 S2 S2A O37 99(2) . . . . ?
Cs2 S2 S2A Cs1 -96.9(10) . . . . ?
Cs2 S2 S2A O35 114.4(11) . . . . ?
Cs2 S2 S2A O36 -130(2) . . . . ?
Cs2 S2 S2A O38 -21.1(13) . . . . ?
Cs2 S2 O38 S2A 161.9(11) . . . . ?
Cs2 S2 O38 O38 -53.3(14) . . . 7_565 ?
C8 C7 C12 C11 0.0 . . . . ?
C8 C7 P2 O13 -144.9(7) . . . . ?
C8 C7 P2 O22 -24.2(9) . . . . ?
C8 C7 P2 O14 92.1(8) . . . . ?
C8 C7 P2 Cs1 36.5(9) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C7 C12 C11 C10 0.0 . . . . ?
C12 C7 P2 O13 40.1(9) . . . . ?
C12 C7 P2 O22 160.8(8) . . . . ?
C12 C7 P2 O14 -82.9(9) . . . . ?
C12 C7 P2 Cs1 -138.5(6) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C9 C8 C7 C12 0.0 . . . . ?
C9 C8 C7 P2 -175.0(10) . . . . ?
O40 S2 O36 S2A -5.0(18) . . . . ?
O40 S2 S2A O37 -125(3) . . . . ?
O40 S2 S2A Cs1 39.3(6) . . . . ?
O40 S2 S2A O35 -109.4(11) . . . . ?
O40 S2 S2A O36 7(2) . . . . ?
O40 S2 S2A O38 115.0(12) . . . . ?
O40 S2 O38 Cs2 154.8(5) . . . . ?
O40 S2 O38 S2A -43.3(10) . . . . ?
O40 S2 O38 O38 101.5(15) . . . 7_565 ?
O40 S2A O38 Cs2 123.5(10) . . . . ?
O40 S2A O38 S2 101.8(15) . . . . ?
O40 S2A O38 O38 -35(3) . . . 7_565 ?
O37 S2A O38 Cs2 -131.1(8) . . . . ?
O37 S2A O38 S2 -152.8(14) . . . . ?
O37 S2A O38 O38 71(2) . . . 7_565 ?
O21 P1 C1 C2 -62.9(9) . . . . ?
O21 P1 C1 C6 112.4(8) . . . . ?
O2 Nb1 O39 Cs4 -152.6(3) . . . 5_666 ?
O2 Nb1 O39 Cs4 79.1(3) . . . . ?
O1 Nb1 O39 Cs4 135.2(3) . . . 5_666 ?
O1 Nb1 O39 Cs4 6.9(4) . . . . ?
O3 Nb1 O39 Cs4 150.1(3) . . . . ?
O3 Nb1 O39 Cs4 -81.7(4) . . . 5_666 ?
O5 Nb1 O39 Cs4 62.3(4) . . . 5_666 ?
O5 Nb1 O39 Cs4 -66.0(4) . . . . ?
O4 Nb1 O39 Cs4 -138.2(3) . . . . ?
O4 Nb1 O39 Cs4 -9.9(4) . . . 5_666 ?
O11 P1 C1 C2 -177.7(8) . . . . ?
O11 P1 C1 C6 -2.3(9) . . . . ?
O12 P1 C1 C2 57.5(9) . . . . ?
O12 P1 C1 C6 -127.1(8) . . . . ?
P3 C13 C18 C17 177.1(9) . . . . ?
P3 C13 C14 C15 -177.0(9) . . . . ?
P4 C19 C20 C21 -178.1(10) . . . . ?
P4 C19 C20 Cs3 91.7(7) . . . . ?
P4 C19 C24 C23 178.1(10) . . . . ?
P1 C1 C6 C5 -175.3(10) . . . . ?
P2 C7 C12 C11 175.0(10) . . . . ?
V3 O15 P3 C13 -97.8(9) . . . . ?
V3 O15 P3 O16 16.9(11) . . . . ?
V3 O15 P3 O26 141.8(9) . . . . ?
V3 O15 P3 Cs1 132.7(10) . . . . ?
V3 O14 P2 C7 94.9(9) . . . . ?
V3 O14 P2 O13 -24.0(11) . . . . ?
V3 O14 P2 O22 -149.0(8) . . . . ?
V3 O14 P2 Cs1 -147.2(11) . . . . ?
V2 Nb1 O39 Cs4 43.0(3) . . . . ?
V2 Nb1 O39 Cs4 171.3(2) . . . 5_666 ?
V2 O13 P2 C7 -120.0(9) . . . . ?
V2 O13 P2 O22 123.1(9) . . . . ?
V2 O13 P2 O14 1.0(11) . . . . ?
V2 O13 P2 Cs1 58.5(10) . . . . ?
V2 O12 P1 O21 -115.4(9) . . . . ?
V2 O12 P1 O11 6.2(11) . . . . ?
V2 O12 P1 C1 126.4(9) . . . . ?
V4 Nb1 O39 Cs4 -174.07(19) . . . . ?
V4 Nb1 O39 Cs4 -45.8(3) . . . 5_666 ?
V4 O16 P3 C13 105.4(10) . . . . ?
V4 O16 P3 O15 -13.2(12) . . . . ?
V4 O16 P3 O26 -137.3(9) . . . . ?
V4 O16 P3 Cs1 -74.9(10) . . . . ?
V4 O32 P4 C19 138.3(9) 7_565 . . . ?
V4 O32 P4 Cs2 -50.6(11) 7_565 . . . ?
V4 O32 P4 O31 17.6(12) 7_565 . . . ?
V4 O32 P4 O30 -106.6(10) 7_565 . . . ?
V1 Nb1 O39 Cs4 98.9(3) . . . 5_666 ?
V1 Nb1 O39 Cs4 -29.4(3) . . . . ?
V1 O11 P1 O21 148.3(8) . . . . ?
V1 O11 P1 O12 25.1(11) . . . . ?
V1 O11 P1 C1 -97.3(9) . . . . ?
V5 Nb1 O39 Cs4 25.9(3) . . . 5_666 ?
V5 Nb1 O39 Cs4 -102.4(2) . . . . ?
V5 O31 P4 C19 -104.1(10) 7_565 . . . ?
V5 O31 P4 Cs2 139.6(11) 7_565 . . . ?
V5 O31 P4 O32 15.5(12) 7_565 . . . ?
V5 O31 P4 O30 140.3(9) 7_565 . . . ?
V5 O17 S1 O18 66.0(12) . . . . ?
V5 O17 S1 O19 -51.3(12) . . . . ?
V5 O17 S1 O20 -174.3(10) . . . . ?
V6 O22 P2 C7 -93.4(10) . . . . ?
V6 O22 P2 O13 23.1(12) . . . . ?
V6 O22 P2 O14 148.5(9) . . . . ?
V6 O22 P2 Cs1 146.8(11) . . . . ?
V7 O21 P1 O11 -158.1(10) . . . . ?
V7 O21 P1 O12 -32.6(13) . . . . ?
V7 O21 P1 C1 87.8(11) . . . . ?
V9 O26 P3 C13 91.6(10) . . . . ?
V9 O26 P3 O16 -22.3(11) . . . . ?
V9 O26 P3 O15 -147.5(9) . . . . ?
V9 O26 P3 Cs1 -138.6(11) . . . . ?
V8 O30 P4 C19 83.9(12) . . . . ?
V8 O30 P4 Cs2 -157.5(14) . . . . ?
V8 O30 P4 O32 -32.0(13) . . . . ?
V8 O30 P4 O31 -158.2(10) . . . . ?
Cs4 Nb1 O39 Cs4 -128.3(4) 5_666 . . . ?
Cs4 O9 V4 Nb1 39.6(3) 5_666 . . . ?
Cs4 O9 V4 O16 177.0(3) 5_666 . . . ?
Cs4 O9 V4 O32 -96.3(4) 5_666 . . 7_565 ?
Cs4 O9 V4 O3 81.8(4) 5_666 . . . ?
Cs4 O9 V4 O4 -1.2(4) 5_666 . . . ?
Cs4 O10 V5 Nb1 -24.6(4) 5_666 . . . ?
Cs4 O10 V5 O31 111.5(4) 5_666 . . 7_565 ?
Cs4 O10 V5 O17 -162.7(5) 5_666 . . . ?
Cs4 O10 V5 O5 -65.6(4) 5_666 . . . ?
Cs4 O10 V5 O4 15.5(5) 5_666 . . . ?
Cs4 O7 V2 Nb1 -42.2(3) . . . . ?
Cs4 O7 V2 O2 -84.6(4) . . . . ?
Cs4 O7 V2 O1 -1.5(4) . . . . ?
Cs4 O7 V2 O13 -178.9(3) . . . . ?
Cs4 O7 V2 O12 93.3(4) . . . . ?
Cs4 O6 V1 Nb1 29.3(5) . . . . ?
Cs4 O6 V1 O1 -10.8(5) . . . . ?
Cs4 O6 V1 O11 -105.7(4) . . . . ?
Cs1 O40 S2 Cs2 8.5(15) . . . . ?
Cs1 O40 S2 O35 -150.5(9) . . . . ?
Cs1 O40 S2 O36 87.4(12) . . . . ?
Cs1 O40 S2 S2A -87.8(13) . . . . ?
Cs1 O40 S2 O38 -36.6(10) . . . . ?
Cs1 O40 S2A O37 -91.4(9) . . . . ?
Cs1 O40 S2A O35 -179.9(8) . . . . ?
Cs1 O40 S2A S2 112.8(12) . . . . ?
Cs1 O40 S2A O36 109.5(9) . . . . ?
Cs1 O40 S2A O38 23.2(15) . . . . ?
Cs1 O15 P3 C13 129.4(4) . . . . ?
Cs1 O15 P3 O16 -115.8(5) . . . . ?
Cs1 O15 P3 O26 9.1(6) . . . . ?
Cs1 O26 P3 C13 -129.8(5) . . . . ?
Cs1 O26 P3 O16 116.3(5) . . . . ?
Cs1 O26 P3 O15 -9.0(6) . . . . ?
Cs1 O22 P2 C7 119.8(5) . . . . ?
Cs1 O22 P2 O13 -123.7(5) . . . . ?
Cs1 O22 P2 O14 1.7(6) . . . . ?
Cs1 O14 P2 C7 -117.9(5) . . . . ?
Cs1 O14 P2 O13 123.2(5) . . . . ?
Cs1 O14 P2 O22 -1.9(6) . . . . ?
Cs1 S2A O38 Cs2 138.0(8) . . . . ?
Cs1 S2A O38 S2 116.3(10) . . . . ?
Cs1 S2A O38 O38 -20(2) . . . 7_565 ?
Cs3 C19 C20 C21 90.2(5) . . . . ?
Cs3 C19 C24 C23 -71.7(5) . . . . ?
Cs3 C19 P4 Cs2 -41.8(5) . . . . ?
Cs3 C19 P4 O32 130.3(5) . . . . ?
Cs3 C19 P4 O31 -106.4(5) . . . . ?
Cs3 C19 P4 O30 11.7(6) . . . . ?
Cs3 C20 C21 C22 89.1(5) . . . . ?
Cs3 C21 C22 C23 69.8(5) . . . . ?
Cs3 O30 P4 C19 -12.1(6) . . . . ?
Cs3 O30 P4 Cs2 106.5(5) . . . . ?
Cs3 O30 P4 O32 -128.0(5) . . . . ?
Cs3 O30 P4 O31 105.8(5) . . . . ?
Cs3 O24 V6 O25 39.4(3) 1_554 . . . ?
Cs3 O24 V6 O25 -39.4(3) 1_554 . . 7_565 ?
Cs3 O24 V6 O22 136.6(3) 1_554 . . 7_565 ?
Cs3 O24 V6 O22 -136.6(3) 1_554 . . . ?
Cs3 O24 V6 V7 0.0 1_554 . . . ?
Cs3 O29 V8 Cs2 0.000(1) . . . . ?
Cs3 O29 V8 O30 44.3(4) . . . 7_565 ?
Cs3 O29 V8 O30 -44.3(4) . . . . ?
Cs3 O29 V8 O28 -140.8(3) . . . . ?
Cs3 O29 V8 O28 140.8(3) . . . 7_565 ?
Cs3 O29 V8 O33 180.000(5) . . . . ?
Cs3 O29 V8 V9 180.000(1) . . . . ?
Cs3 O23 V7 O25 -39.6(3) 1_554 . . . ?
Cs3 O23 V7 O25 39.6(3) 1_554 . . 7_565 ?
Cs3 O23 V7 O21 137.3(4) 1_554 . . . ?
Cs3 O23 V7 O21 -137.3(4) 1_554 . . 7_565 ?
Cs3 O23 V7 V6 0.0 1_554 . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C3 C2 C1 P1 175.3(10) . . . . ?
C3 C2 C1 C6 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
O35 S2 O36 S2A -92(2) . . . . ?
O35 S2 S2A O40 109.4(11) . . . . ?
O35 S2 S2A O37 -15(2) . . . . ?
O35 S2 S2A Cs1 148.7(9) . . . . ?
O35 S2 S2A O36 116(2) . . . . ?
O35 S2 S2A O38 -135.6(11) . . . . ?
O35 S2 O38 Cs2 -115.7(10) . . . . ?
O35 S2 O38 S2A 46.2(12) . . . . ?
O35 S2 O38 O38 -169.0(11) . . . 7_565 ?
O35 S2A O38 Cs2 -29.8(19) . . . . ?
O35 S2A O38 S2 -51.5(13) . . . . ?
O35 S2A O38 O38 171.8(15) . . . 7_565 ?
S2 O40 S2A O37 155.8(14) . . . . ?
S2 O40 S2A Cs1 -112.8(12) . . . . ?
S2 O40 S2A O35 67.3(12) . . . . ?
S2 O40 S2A O36 -3.3(12) . . . . ?
S2 O40 S2A O38 -89.5(16) . . . . ?
S2 O35 S2A O40 -94.1(14) . . . . ?
S2 O35 S2A O37 172.4(12) . . . . ?
S2 O35 S2A Cs1 -94(2) . . . . ?
S2 O35 S2A O36 -26.2(10) . . . . ?
S2 O35 S2A O38 59.8(15) . . . . ?
S2 S2A O38 Cs2 21.7(13) . . . . ?
S2 S2A O38 O38 -137(2) . . . 7_565 ?
O36 S2 S2A O40 -7(2) . . . . ?
O36 S2 S2A O37 -131(2) . . . . ?
O36 S2 S2A Cs1 33(2) . . . . ?
O36 S2 S2A O35 -116(2) . . . . ?
O36 S2 S2A O38 108(2) . . . . ?
O36 S2 O38 Cs2 74.2(13) . . . . ?
O36 S2 O38 S2A -124.0(18) . . . . ?
O36 S2 O38 O38 21(2) . . . 7_565 ?
O36 S2A O38 Cs2 49.0(11) . . . . ?
O36 S2A O38 S2 27.3(10) . . . . ?
O36 S2A O38 O38 -109(2) . . . 7_565 ?
S2A O40 S2 Cs2 96.3(15) . . . . ?
S2A O40 S2 O35 -62.7(13) . . . . ?
S2A O40 S2 O36 175.2(17) . . . . ?
S2A O40 S2 O38 51.2(12) . . . . ?
S2A O35 S2 Cs2 -120.9(12) . . . . ?
S2A O35 S2 O40 45.5(9) . . . . ?
S2A O35 S2 O36 129.2(18) . . . . ?
S2A O35 S2 O38 -41.1(11) . . . . ?
S2A S2 O38 Cs2 -161.9(11) . . . . ?
S2A S2 O38 O38 144.8(17) . . . 7_565 ?
O38 S2 O36 S2A 77(2) . . . . ?
O38 S2 S2A O40 -115.0(12) . . . . ?
O38 S2 S2A O37 120(3) . . . . ?
O38 S2 S2A Cs1 -75.7(9) . . . . ?
O38 S2 S2A O35 135.6(11) . . . . ?
O38 S2 S2A O36 -108(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_DIFMN02_aaa_a_sq            
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: This is attributed to disorder present in the structure.
;
_vrf_PLAT430_aaa_a_sq            
;
PROBLEM: Short Inter D...A Contact  O25      ..O34      .       2.55 Ang.  
RESPONSE: This is a normal hydrogen bond distance. However,
the H atoms of the water molecules could not be directly
 located due to the presence of too many heavy atoms in the structures. This
 phenomenon is very common in polyoxometalate chemistry.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2430715'
loop_
_audit_author_name
_audit_author_address
'Renbo Fang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2025-03-12 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_audit_creation_date             2025-03-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C54 H42 Nb2 O67 P8 S2 V14, 5(C2 H8 N), C2 H7 N, C2 H6 N'
_chemical_formula_sum            'C80 H142 N12 Nb2 O69 P8 S2 V14'
_chemical_formula_weight         3586.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.1749(3)
_cell_length_b                   25.9752(4)
_cell_length_c                   29.0297(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.1190(10)
_cell_angle_gamma                90
_cell_volume                     13704.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32609
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      31.1980
_cell_measurement_theta_min      2.0790
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.662
_exptl_absorpt_coefficient_mu    1.287
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7256
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            70213
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.927
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku (Mo) X-ray Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19459
_reflns_number_total             23641
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.140a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.140a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.140a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.672
_refine_diff_density_min         -1.902
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1637
_refine_ls_number_reflns         23641
_refine_ls_number_restraints     5540
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1285P)²+98.3168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.2234
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C73-N6A
 1.5 with sigma of 0.02
 C51-C53
 2.1 with sigma of 0.01
 C19-C24
 1.42 with sigma of 0.002
3. Rigid bond restraints
 O9, V4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 V7, O52
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.02
 V7, O40
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.02
 V4, O17
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.02
 V4, O18
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O19 \\sim O61 \\sim O67A \\sim O66 \\sim O11 \\sim O40 \\sim O42 \\sim O17
\\sim O41 \\sim O64 \\sim O37 \\sim O52 \\sim O10 \\sim O15 \\sim O13 \\sim O39
\\sim O48 \\sim O36 \\sim O7 \\sim O29 \\sim O46 \\sim O28 \\sim O6 \\sim O22
\\sim O65 \\sim O43 \\sim O31 \\sim O67 \\sim O69 \\sim O23 \\sim O58 \\sim O30
\\sim O14 \\sim O65A \\sim O12 \\sim O60 \\sim O18 \\sim O24 \\sim O45 \\sim
O62 \\sim O20 \\sim O49 \\sim O9 \\sim O34 \\sim O38 \\sim O26 \\sim O53 \\sim
O32 \\sim O8 \\sim O50 \\sim O47 \\sim O5 \\sim O51 \\sim O4 \\sim O35 \\sim O1
\\sim O21 \\sim O16 \\sim O59 \\sim O54 \\sim O27 \\sim O3 \\sim O44 \\sim O63
\\sim O57 \\sim O25 \\sim O33 \\sim O2 \\sim O56 \\sim O66A \\sim V9 \\sim V8
\\sim V7 \\sim V12 \\sim V4 \\sim V5 \\sim V1 \\sim V2 \\sim V3 \\sim V11 \\sim
V6 \\sim V10 \\sim V14 \\sim V13 \\sim Nb1 \\sim Nb2 \\sim P8 \\sim P7 \\sim P2
\\sim P5 \\sim P6 \\sim P1 \\sim P4 \\sim P3 \\sim C43 \\sim C48 \\sim C47
\\sim C46 \\sim C45 \\sim C44 \\sim C1 \\sim C6 \\sim C5 \\sim C4 \\sim C3
\\sim C2 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C31
\\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C25 \\sim C30 \\sim C29
\\sim C28 \\sim C27 \\sim C26 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C7 \\sim C8 \\sim C10 \\sim C11 \\sim C12 \\sim C9 \\sim C19
\\sim C24 \\sim C23 \\sim C22 \\sim C20 \\sim C50 \\sim C53 \\sim C52A \\sim
C51A \\sim C54A \\sim C49A \\sim C21 \\sim C73 \\sim C59 \\sim C60 \\sim C61
\\sim C62 \\sim C58 \\sim C57 \\sim C71 \\sim C69 \\sim C52 \\sim C51 \\sim C54
\\sim C49 \\sim C70 \\sim C72 \\sim C66 \\sim C63 \\sim C64 \\sim C74 \\sim C67
\\sim C65: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3.8A
O9 \\sim V4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
V7 \\sim O40: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.04 within 2A
O52 \\sim V7: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.04 within 2A
V4 \\sim O17: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.04 within 2A
O18 \\sim V4: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.04 within 2A
Uanis(N7A) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
5. Others
 Fixed Sof: C52A(0.5) H52A(0.5) C51A(0.5) H51A(0.5) C54A(0.5) C49A(0.5)
 H73D(0.5) H73E(0.5) H73F(0.5) H73A(0.5) H73B(0.5) H73C(0.5) N7A(0.5) H7AA(0.5)
 H7AB(0.5) C71(0.5) H71A(0.5) H71B(0.5) H71C(0.5) C69(0.5) H69A(0.5) H69B(0.5)
 H69C(0.5) C52(0.5) H52(0.5) C51(0.5) H51(0.5) C54(0.5) C49(0.5) C70(0.5)
 H70A(0.5) H70B(0.5) H70C(0.5) C72(0.5) H72A(0.5) H72B(0.5) H72C(0.5) O67A(0.5)
 O66(0.5) N6(0.5) H6A(0.5) H6B(0.5) O65(0.5) O67(0.5) O65A(0.5) O66A(0.5)
 H74D(0.5) H74E(0.5) H74F(0.5) H74A(0.5) H74B(0.5) H74C(0.5) N6A(0.5) H6AA(0.5)
 H6AB(0.5) C67(0.5) H67A(0.5) H67B(0.5) H67C(0.5) N7(0.5) H7A(0.5) H7B(0.5)
 C65(0.5) H65A(0.5) H65B(0.5) H65C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 N7A(H7AA,H7AB), N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N6(H6A,H6B), C66(H66A,
 H66B), N5(H5A,H5B), N6A(H6AA,H6AB), N7(H7A,H7B)
6.b Aromatic/amide H refined with riding coordinates:
 C48(H48), C47(H47), C46(H46), C45(H45), C44(H44), C6(H6), C5(H5), C4(H4),
 C3(H3), C2(H2), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C30(H30), C29(H29), C28(H28), C27(H27),
  C26(H26), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C8(H8), C10(H10),
 C11(H11), C12(H12), C9(H9), C24(H24), C23(H23), C22(H22), C20(H20), C52A(H52A),
  C51A(H51A), C21(H21), C52(H52), C51(H51)
6.c Idealised Me refined as rotating group:
 C73(H73D,H73E,H73F), C73(H73A,H73B,H73C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C58(H58A,H58B,H58C), C57(H57A,
 H57B,H57C), C71(H71A,H71B,H71C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C),
 C72(H72A,H72B,H72C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C74(H74D,H74E,
 H74F), C74(H74A,H74B,H74C), C67(H67A,H67B,H67C), C65(H65A,H65B,H65C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C43 C 0.1830(5) 0.4231(3) 0.8342(3) 0.0532(15) Uani 1 1 d . U . . .
C48 C 0.1258(5) 0.4277(4) 0.8044(4) 0.0654(16) Uani 1 1 d . U . . .
H48 H 0.125285 0.407807 0.776927 0.078 Uiso 1 1 calc R U . . .
C47 C 0.0667(6) 0.4618(4) 0.8139(4) 0.075(2) Uani 1 1 d . U . . .
H47 H 0.027868 0.465960 0.792192 0.090 Uiso 1 1 calc R U . . .
C46 C 0.0661(6) 0.4879(4) 0.8533(4) 0.071(2) Uani 1 1 d . U . . .
H46 H 0.025274 0.509545 0.859927 0.086 Uiso 1 1 calc R U . . .
C45 C 0.1212(6) 0.4847(5) 0.8840(4) 0.077(2) Uani 1 1 d . U . . .
H45 H 0.119818 0.503972 0.911803 0.092 Uiso 1 1 calc R U . . .
C44 C 0.1813(6) 0.4522(4) 0.8741(4) 0.0652(16) Uani 1 1 d . U . . .
H44 H 0.221220 0.450187 0.895129 0.078 Uiso 1 1 calc R U . . .
C1 C 0.2280(5) 0.4099(4) 0.5991(4) 0.0624(16) Uani 1 1 d . U . . .
C6 C 0.2093(6) 0.3982(5) 0.5536(4) 0.0737(18) Uani 1 1 d . U . . .
H6 H 0.237806 0.373803 0.536997 0.088 Uiso 1 1 calc R U . . .
C5 C 0.1493(7) 0.4217(6) 0.5322(5) 0.092(2) Uani 1 1 d . U . . .
H5 H 0.135076 0.412895 0.501691 0.110 Uiso 1 1 calc R U . . .
C4 C 0.1125(7) 0.4572(6) 0.5562(5) 0.092(2) Uani 1 1 d . U . . .
H4 H 0.074015 0.475048 0.540900 0.111 Uiso 1 1 calc R U . . .
C3 C 0.1253(6) 0.4692(6) 0.5989(5) 0.090(2) Uani 1 1 d . U . . .
H3 H 0.095477 0.494148 0.613874 0.108 Uiso 1 1 calc R U . . .
C2 C 0.1840(6) 0.4451(5) 0.6235(4) 0.0738(17) Uani 1 1 d . U . . .
H2 H 0.192981 0.452533 0.655041 0.089 Uiso 1 1 calc R U . . .
C13 C 0.6712(5) 0.0757(3) 0.6327(3) 0.0453(14) Uani 1 1 d . U . . .
C14 C 0.6338(6) 0.0471(4) 0.5995(3) 0.0575(15) Uani 1 1 d . U . . .
H14 H 0.587706 0.059071 0.588266 0.069 Uiso 1 1 calc R U . . .
C15 C 0.6622(7) 0.0025(4) 0.5828(4) 0.073(2) Uani 1 1 d . U . . .
H15 H 0.634678 -0.017145 0.561159 0.088 Uiso 1 1 calc R U . . .
C16 C 0.7296(6) -0.0144(4) 0.5967(4) 0.071(2) Uani 1 1 d . U . . .
H16 H 0.750334 -0.044515 0.583504 0.085 Uiso 1 1 calc R U . . .
C17 C 0.7668(6) 0.0118(4) 0.6292(4) 0.070(2) Uani 1 1 d . U . . .
H17 H 0.813423 -0.000224 0.639474 0.085 Uiso 1 1 calc R U . . .
C18 C 0.7369(5) 0.0570(4) 0.6481(3) 0.0576(15) Uani 1 1 d . U . . .
H18 H 0.762710 0.074605 0.671862 0.069 Uiso 1 1 calc R U . . .
C31 C 0.6091(4) 0.0741(3) 0.8759(3) 0.0361(12) Uani 1 1 d . U . . .
C32 C 0.6763(4) 0.0512(3) 0.8673(3) 0.0436(13) Uani 1 1 d . U . . .
H32 H 0.708417 0.066117 0.845217 0.052 Uiso 1 1 calc R U . . .
C33 C 0.6978(5) 0.0068(3) 0.8904(3) 0.0485(16) Uani 1 1 d . U . . .
H33 H 0.743548 -0.009099 0.883612 0.058 Uiso 1 1 calc R U . . .
C34 C 0.6518(5) -0.0139(3) 0.9234(3) 0.0499(16) Uani 1 1 d . U . . .
H34 H 0.666720 -0.043400 0.940314 0.060 Uiso 1 1 calc R U . . .
C35 C 0.5843(5) 0.0083(3) 0.9316(3) 0.0493(16) Uani 1 1 d . U . . .
H35 H 0.552015 -0.006876 0.953416 0.059 Uiso 1 1 calc R U . . .
C36 C 0.5629(4) 0.0526(3) 0.9084(3) 0.0420(13) Uani 1 1 d . U . . .
H36 H 0.516689 0.068002 0.914764 0.050 Uiso 1 1 calc R U . . .
C25 C 0.8040(5) 0.3369(4) 0.8864(3) 0.0599(15) Uani 1 1 d . U . . .
C30 C 0.8237(6) 0.3247(5) 0.9323(4) 0.0704(17) Uani 1 1 d . U . . .
H30 H 0.788584 0.307102 0.950662 0.084 Uiso 1 1 calc R U . . .
C29 C 0.8902(7) 0.3367(5) 0.9519(5) 0.086(2) Uani 1 1 d . U . . .
H29 H 0.902190 0.325297 0.982111 0.103 Uiso 1 1 calc R U . . .
C28 C 0.9354(7) 0.3636(5) 0.9288(5) 0.090(2) Uani 1 1 d . U . . .
H28 H 0.978732 0.375774 0.943485 0.108 Uiso 1 1 calc R U . . .
C27 C 0.9231(7) 0.3766(6) 0.8800(5) 0.092(2) Uani 1 1 d . U . . .
H27 H 0.959091 0.394647 0.862654 0.111 Uiso 1 1 calc R U . . .
C26 C 0.8544(6) 0.3608(5) 0.8599(4) 0.0749(18) Uani 1 1 d . U . . .
H26 H 0.844639 0.367186 0.828202 0.090 Uiso 1 1 calc R U . . .
C37 C 0.2233(5) 0.1274(4) 0.8333(3) 0.0521(15) Uani 1 1 d . U . . .
C38 C 0.2417(6) 0.0830(4) 0.8535(3) 0.0606(16) Uani 1 1 d . U . . .
H38 H 0.290810 0.076983 0.863287 0.073 Uiso 1 1 calc R U . . .
C39 C 0.1870(7) 0.0453(5) 0.8599(4) 0.074(2) Uani 1 1 d . U . . .
H39 H 0.200337 0.012840 0.872595 0.088 Uiso 1 1 calc R U . . .
C40 C 0.1186(6) 0.0539(5) 0.8489(4) 0.073(2) Uani 1 1 d . U . . .
H40 H 0.082481 0.028364 0.855225 0.087 Uiso 1 1 calc R U . . .
C41 C 0.0982(7) 0.0981(5) 0.8288(4) 0.079(2) Uani 1 1 d . U . . .
H41 H 0.048337 0.104073 0.820485 0.095 Uiso 1 1 calc R U . . .
C42 C 0.1523(6) 0.1353(4) 0.8202(4) 0.0679(17) Uani 1 1 d . U . . .
H42 H 0.139204 0.166405 0.805132 0.081 Uiso 1 1 calc R U . . .
C7 C 0.2924(4) 0.1234(3) 0.6021(3) 0.0450(13) Uani 1 1 d . U . . .
C8 C 0.2335(5) 0.0985(3) 0.6239(3) 0.0542(15) Uani 1 1 d . U . . .
H8 H 0.219790 0.107458 0.654391 0.065 Uiso 1 1 calc R U . . .
C10 C 0.2149(6) 0.0467(4) 0.5558(4) 0.0655(19) Uani 1 1 d . U . . .
H10 H 0.188849 0.020198 0.540194 0.079 Uiso 1 1 calc R U . . .
C11 C 0.2710(6) 0.0710(4) 0.5347(4) 0.0647(18) Uani 1 1 d . U . . .
H11 H 0.283765 0.061618 0.504068 0.078 Uiso 1 1 calc R U . . .
C12 C 0.3108(5) 0.1097(4) 0.5571(3) 0.0552(15) Uani 1 1 d . U . . .
H12 H 0.350065 0.126647 0.541792 0.066 Uiso 1 1 calc R U . . .
C9 C 0.1953(6) 0.0601(4) 0.5997(4) 0.0643(19) Uani 1 1 d . U . . .
H9 H 0.155160 0.043125 0.614060 0.077 Uiso 1 1 calc R U . . .
C19 C 0.8592(5) 0.3368(4) 0.6626(4) 0.0643(16) Uani 1 1 d D U . . .
C24 C 0.9166(5) 0.3005(4) 0.6692(4) 0.0803(18) Uani 1 1 d D U . . .
H24 H 0.905146 0.266411 0.678579 0.096 Uiso 1 1 calc R U . . .
C23 C 0.9904(8) 0.3147(6) 0.6620(5) 0.099(2) Uani 1 1 d . U . . .
H23 H 1.028744 0.291204 0.669384 0.118 Uiso 1 1 calc R U . . .
C22 C 1.0066(8) 0.3601(6) 0.6450(5) 0.095(2) Uani 1 1 d . U . . .
H22 H 1.056433 0.368838 0.639190 0.114 Uiso 1 1 calc R U . . .
C20 C 0.8833(6) 0.3810(5) 0.6439(4) 0.0783(17) Uani 1 1 d . U . . .
H20 H 0.847961 0.406117 0.635283 0.094 Uiso 1 1 calc R U . . .
C50 C 0.4863(5) 0.2944(4) 0.7804(3) 0.0514(13) Uani 1 1 d . U . . .
C53 C 0.5061(5) 0.2949(4) 0.7067(3) 0.0504(13) Uani 1 1 d D U . . .
C52A C 0.5594(9) 0.3118(7) 0.7263(6) 0.0455(14) Uani 0.5 1 d . U P A 2
H52A H 0.603852 0.322582 0.712068 0.055 Uiso 0.5 1 calc R U P A 2
C51A C 0.5447(9) 0.3128(7) 0.7742(6) 0.0457(14) Uani 0.5 1 d . U P A 2
H51A H 0.576469 0.326085 0.797304 0.055 Uiso 0.5 1 calc R U P A 2
C54A C 0.4749(8) 0.2929(6) 0.6586(5) 0.0378(12) Uani 0.5 1 d . U P A 2
C49A C 0.4323(8) 0.2938(6) 0.8229(5) 0.0400(12) Uani 0.5 1 d . U P A 2
C21 C 0.9568(8) 0.3918(6) 0.6365(5) 0.099(2) Uani 1 1 d . U . . .
H21 H 0.969956 0.424577 0.624597 0.119 Uiso 1 1 calc R U . . .
C73 C 0.4711(5) 0.1762(4) 0.7393(3) 0.0543(12) Uani 1 1 d D U . . .
H73D H 0.435678 0.199441 0.724555 0.081 Uiso 0.5 1 calc R U P B 2
H73E H 0.521061 0.189383 0.734687 0.081 Uiso 0.5 1 calc R U P B 2
H73F H 0.460709 0.174291 0.772410 0.081 Uiso 0.5 1 calc R U P B 2
H73A H 0.487717 0.172159 0.707460 0.081 Uiso 0.5 1 calc R U P C 1
H73B H 0.511959 0.188699 0.758380 0.081 Uiso 0.5 1 calc R U P C 1
H73C H 0.430595 0.201127 0.740373 0.081 Uiso 0.5 1 calc R U P C 1
N7A N 0.7637(10) 0.1398(6) 0.4967(5) 0.062(4) Uani 0.5 1 d . U P . .
H7AA H 0.790021 0.136334 0.470297 0.074 Uiso 0.5 1 calc R U P . .
H7AB H 0.763143 0.173866 0.504064 0.074 Uiso 0.5 1 calc R U P . .
C59 C 0.4312(7) 0.4458(5) 0.7233(4) 0.084(3) Uani 1 1 d . U . . .
H59A H 0.402062 0.445988 0.694850 0.126 Uiso 1 1 calc R U . . .
H59B H 0.458589 0.413345 0.725476 0.126 Uiso 1 1 calc R U . . .
H59C H 0.465839 0.474681 0.722959 0.126 Uiso 1 1 calc R U . . .
C60 C 0.3360(8) 0.4952(5) 0.7639(5) 0.093(3) Uani 1 1 d . U . . .
H60A H 0.288773 0.487074 0.749212 0.140 Uiso 1 1 calc R U . . .
H60B H 0.359034 0.524174 0.747885 0.140 Uiso 1 1 calc R U . . .
H60C H 0.327775 0.504311 0.796219 0.140 Uiso 1 1 calc R U . . .
C61 C 0.6900(6) 0.4969(5) 0.4887(4) 0.076(3) Uani 1 1 d . U . . .
H61A H 0.703193 0.520409 0.513741 0.115 Uiso 1 1 calc R U . . .
H61B H 0.683454 0.516461 0.460107 0.115 Uiso 1 1 calc R U . . .
H61C H 0.729387 0.471502 0.484533 0.115 Uiso 1 1 calc R U . . .
C62 C 0.5958(6) 0.4338(4) 0.4668(4) 0.070(2) Uani 1 1 d . U . . .
H62A H 0.574751 0.404178 0.483084 0.105 Uiso 1 1 calc R U . . .
H62B H 0.636679 0.422180 0.447439 0.105 Uiso 1 1 calc R U . . .
H62C H 0.557948 0.449768 0.447505 0.105 Uiso 1 1 calc R U . . .
C58 C 0.1329(7) 0.2640(5) 0.5843(4) 0.080(3) Uani 1 1 d . U . . .
H58A H 0.081886 0.265631 0.573399 0.120 Uiso 1 1 calc R U . . .
H58B H 0.151467 0.299009 0.589278 0.120 Uiso 1 1 calc R U . . .
H58C H 0.134897 0.244824 0.613355 0.120 Uiso 1 1 calc R U . . .
C57 C 0.1533(7) 0.1874(4) 0.5346(4) 0.075(3) Uani 1 1 d . U . . .
H57A H 0.101685 0.189954 0.524887 0.112 Uiso 1 1 calc R U . . .
H57B H 0.157471 0.163020 0.560150 0.112 Uiso 1 1 calc R U . . .
H57C H 0.183176 0.175441 0.508642 0.112 Uiso 1 1 calc R U . . .
C71 C 0.9289(10) 0.1330(6) 0.9332(6) 0.048(3) Uani 0.5 1 d . U P . .
H71A H 0.975826 0.146798 0.922085 0.072 Uiso 0.5 1 calc R U P . .
H71B H 0.929627 0.095355 0.931172 0.072 Uiso 0.5 1 calc R U P . .
H71C H 0.921403 0.143435 0.965246 0.072 Uiso 0.5 1 calc R U P . .
C69 C 0.8693(11) 0.1303(7) 0.8570(6) 0.055(3) Uani 0.5 1 d . U P . .
H69A H 0.868458 0.092644 0.858582 0.083 Uiso 0.5 1 calc R U P . .
H69B H 0.913332 0.141528 0.840295 0.083 Uiso 0.5 1 calc R U P . .
H69C H 0.825298 0.142552 0.840789 0.083 Uiso 0.5 1 calc R U P . .
C52 C 0.4518(10) 0.3108(7) 0.7128(6) 0.0477(14) Uani 0.5 1 d . U P A 1
H52 H 0.417763 0.322547 0.690223 0.057 Uiso 0.5 1 calc R U P A 1
C51 C 0.4413(9) 0.3105(7) 0.7644(5) 0.0469(14) Uani 0.5 1 d D U P A 1
H51 H 0.399146 0.323332 0.779921 0.056 Uiso 0.5 1 calc R U P A 1
C54 C 0.5574(8) 0.2800(6) 0.6654(5) 0.0375(11) Uani 0.5 1 d . U P A 1
C49 C 0.5171(8) 0.2800(6) 0.8282(5) 0.0396(12) Uani 0.5 1 d . U P A 1
C70 C 0.7951(9) 0.1366(7) 0.9277(6) 0.051(3) Uani 0.5 1 d . U P . .
H70A H 0.792796 0.149345 0.959379 0.077 Uiso 0.5 1 calc R U P . .
H70B H 0.790758 0.098959 0.927678 0.077 Uiso 0.5 1 calc R U P . .
H70C H 0.754717 0.151460 0.909660 0.077 Uiso 0.5 1 calc R U P . .
C72 C 0.8714(10) 0.2083(7) 0.9034(7) 0.053(3) Uani 0.5 1 d . U P . .
H72A H 0.908368 0.219577 0.881096 0.080 Uiso 0.5 1 calc R U P . .
H72B H 0.883486 0.222254 0.933891 0.080 Uiso 0.5 1 calc R U P . .
H72C H 0.822783 0.220708 0.893903 0.080 Uiso 0.5 1 calc R U P . .
N1 N 0.3841(7) 0.4505(5) 0.7614(4) 0.103(3) Uani 1 1 d . U . . .
H1A H 0.412406 0.450193 0.787313 0.123 Uiso 1 1 calc R U . . .
H1B H 0.355234 0.421834 0.762374 0.123 Uiso 1 1 calc R U . . .
N2 N 0.6225(5) 0.4707(3) 0.4999(3) 0.063(2) Uani 1 1 d . . . . .
H2A H 0.628874 0.454253 0.527261 0.076 Uiso 1 1 calc R U . . .
H2B H 0.586871 0.494895 0.504055 0.076 Uiso 1 1 calc R U . . .
N3 N 0.1790(5) 0.2376(4) 0.5493(3) 0.076(3) Uani 1 1 d . . . . .
H3A H 0.182279 0.258327 0.524103 0.091 Uiso 1 1 calc R U . . .
H3B H 0.225266 0.234013 0.560987 0.091 Uiso 1 1 calc R U . . .
N4 N 0.8707(6) 0.1525(4) 0.9056(4) 0.091(3) Uani 1 1 d . . . . .
Nb1 Nb 0.54405(3) 0.29732(2) 0.55934(2) 0.02713(15) Uani 1 1 d . U . . .
Nb2 Nb 0.45470(4) 0.29156(2) 0.92994(2) 0.03283(16) Uani 1 1 d . U . . .
O19 O 0.7164(3) 0.3613(2) 0.65403(19) 0.0455(10) Uani 1 1 d . U . . .
O61 O 0.5236(8) 0.5152(5) 0.8816(6) 0.154(4) Uani 1 1 d . U . . .
O67A O 0.4386(6) 0.2965(4) 0.7394(4) 0.0416(13) Uani 0.5 1 d . U P A 2
O66 O 0.6186(5) 0.2579(4) 0.6643(3) 0.0357(11) Uani 0.5 1 d . U P . .
O11 O 0.5605(3) 0.2947(2) 0.49727(16) 0.0370(11) Uani 1 1 d . U . . .
N6 N 0.4650(12) 0.1262(8) 0.7195(6) 0.087(7) Uani 0.5 1 d . . P D 2
H6A H 0.508120 0.109243 0.724411 0.104 Uiso 0.5 1 calc R U P D 2
H6B H 0.459533 0.129870 0.688514 0.104 Uiso 0.5 1 calc R U P D 2
O40 O 0.5680(3) 0.30182(17) 0.93099(15) 0.0302(7) Uani 1 1 d . U . . .
O42 O 0.3740(3) 0.23689(18) 0.91077(16) 0.0350(9) Uani 1 1 d . U . . .
O17 O 0.6907(2) 0.17711(17) 0.63487(15) 0.0291(7) Uani 1 1 d . U . . .
O41 O 0.5048(3) 0.21966(18) 0.91991(16) 0.0349(9) Uani 1 1 d . U . . .
O64 O 0.4698(3) 0.2967(2) 0.85662(17) 0.0384(9) Uani 1 1 d . U . . .
O37 O 0.6102(3) 0.13212(19) 0.79912(16) 0.0340(9) Uani 1 1 d . U . . .
O52 O 0.6983(3) 0.2665(2) 0.88858(18) 0.0412(9) Uani 1 1 d . U . . .
O10 O 0.7106(3) 0.4073(2) 0.56355(18) 0.0399(11) Uani 1 1 d . U . . .
O15 O 0.4216(3) 0.1657(2) 0.62428(17) 0.0378(9) Uani 1 1 d . U . . .
O13 O 0.3063(3) 0.3263(2) 0.6033(2) 0.0476(10) Uani 1 1 d . U . . .
O39 O 0.2688(3) 0.3762(2) 0.77189(19) 0.0461(10) Uani 1 1 d . U . . .
O48 O 0.2312(3) 0.2732(2) 0.93108(19) 0.0470(13) Uani 1 1 d . U . . .
O36 O 0.7272(3) 0.3088(2) 0.81233(19) 0.0492(11) Uani 1 1 d . U . . .
O7 O 0.3287(3) 0.2790(2) 0.51604(19) 0.0479(13) Uani 1 1 d . U . . .
O29 O 0.7527(3) 0.1028(2) 0.76585(19) 0.0485(13) Uani 1 1 d . U . . .
O46 O 0.6437(3) 0.2134(2) 0.96761(18) 0.0502(13) Uani 1 1 d . U . . .
O28 O 0.8558(3) 0.2563(3) 0.7807(2) 0.0562(14) Uani 1 1 d . U . . .
O6 O 0.4539(3) 0.4402(2) 0.5300(2) 0.0511(13) Uani 1 1 d . U . . .
O22 O 0.5977(3) 0.5050(2) 0.5896(2) 0.0549(14) Uani 1 1 d . U . . .
O65 O 0.5744(5) 0.2587(4) 0.8400(3) 0.0376(11) Uani 0.5 1 d . U P . .
O43 O 0.3582(3) 0.33065(19) 0.91265(17) 0.0376(9) Uani 1 1 d . U . . .
O31 O 0.1495(3) 0.3561(3) 0.7089(2) 0.0594(15) Uani 1 1 d . U . . .
O67 O 0.5505(6) 0.2766(4) 0.7487(4) 0.0439(13) Uani 0.5 1 d . U P A 1
O69 O 0.3637(3) 0.1616(2) 0.84046(19) 0.0434(10) Uani 1 1 d . U . . .
O23 O 0.5695(4) 0.5118(2) 0.6710(2) 0.0646(17) Uani 1 1 d . U . . .
O58 O 0.3269(3) 0.4051(2) 0.8448(2) 0.0470(10) Uani 1 1 d . U . . .
O30 O 0.1673(3) 0.1881(3) 0.7088(2) 0.0609(15) Uani 1 1 d . U . . .
O14 O 0.3182(3) 0.2236(2) 0.59816(18) 0.0387(9) Uani 1 1 d . U . . .
O65A O 0.3654(6) 0.2865(4) 0.8222(4) 0.0396(11) Uani 0.5 1 d . U P . .
O12 O 0.3733(3) 0.4104(2) 0.6118(2) 0.0448(10) Uani 1 1 d . U . . .
O60 O 0.5717(4) 0.4354(3) 0.8740(3) 0.0687(15) Uani 1 1 d . U . . .
O18 O 0.7571(2) 0.26906(18) 0.64244(16) 0.0314(7) Uani 1 1 d . U . . .
O24 O 0.7541(3) 0.3100(2) 0.72162(19) 0.0479(10) Uani 1 1 d . U . . .
O45 O 0.6196(4) 0.3996(3) 0.9610(2) 0.0671(17) Uani 1 1 d . U . . .
O62 O 0.5330(7) 0.4931(5) 0.8154(5) 0.142(4) Uani 1 1 d . U . . .
O20 O 0.6253(3) 0.43561(19) 0.64211(18) 0.0401(10) Uani 1 1 d . U . . .
O49 O 0.3498(4) 0.4331(3) 0.9398(2) 0.0722(18) Uani 1 1 d . U . . .
O9 O 0.7444(3) 0.2251(2) 0.55270(17) 0.0390(11) Uani 1 1 d . U . . .
O34 O 0.7255(3) 0.2019(2) 0.80559(17) 0.0415(10) Uani 1 1 d . U . . .
O38 O 0.2936(3) 0.1828(2) 0.76923(19) 0.0452(10) Uani 1 1 d . U . . .
O26 O 0.3155(3) 0.1813(2) 0.67712(19) 0.0443(10) Uani 1 1 d . U . . .
O53 O 0.6289(3) 0.17585(19) 0.87594(17) 0.0373(9) Uani 1 1 d . U . . .
O32 O 0.7493(3) 0.2029(2) 0.72473(17) 0.0403(10) Uani 1 1 d . U . . .
O8 O 0.5056(3) 0.1380(2) 0.54228(17) 0.0423(11) Uani 1 1 d . U . . .
O50 O 0.4385(3) 0.2883(2) 0.99099(18) 0.0457(12) Uani 1 1 d . U . . .
O47 O 0.4095(3) 0.1323(2) 0.93090(18) 0.0455(12) Uani 1 1 d . U . . .
O5 O 0.5616(2) 0.37534(18) 0.57131(16) 0.0329(9) Uani 1 1 d . U . . .
O51 O 0.6606(3) 0.3577(2) 0.87267(19) 0.0475(10) Uani 1 1 d . U . . .
O4 O 0.6524(2) 0.30796(17) 0.57990(15) 0.0290(8) Uani 1 1 d . U . . .
O35 O 0.2198(3) 0.2753(2) 0.75851(19) 0.0455(10) Uani 1 1 d . U . . .
O1 O 0.4446(2) 0.33528(19) 0.55827(16) 0.0339(9) Uani 1 1 d . U . . .
O21 O 0.5000(3) 0.4556(2) 0.6232(2) 0.0452(11) Uani 1 1 d . U . . .
O16 O 0.5599(3) 0.14403(19) 0.63483(16) 0.0346(9) Uani 1 1 d . U . . .
O59 O 0.4447(4) 0.4548(3) 0.8653(3) 0.0860(17) Uani 1 1 d . U . . .
C66 C 0.6882(9) 0.1234(6) 0.4876(6) 0.108(4) Uani 1 1 d . U . . .
H66A H 0.670419 0.099867 0.512005 0.129 Uiso 1 1 calc R U . . .
H66B H 0.684322 0.105932 0.457452 0.129 Uiso 1 1 calc R U . . .
O54 O 0.5033(3) 0.14216(18) 0.85224(16) 0.0334(9) Uani 1 1 d . U . . .
O27 O 0.2940(3) 0.3784(2) 0.6768(2) 0.0481(11) Uani 1 1 d . U . . .
O3 O 0.5908(2) 0.22462(18) 0.57270(15) 0.0315(8) Uani 1 1 d . U . . .
O44 O 0.4775(3) 0.3701(2) 0.92472(18) 0.0427(10) Uani 1 1 d . U . . .
O63 O 0.5275(3) 0.29648(19) 0.63198(16) 0.0353(8) Uani 1 1 d . U . . .
O57 O 0.2403(3) 0.3290(2) 0.84684(19) 0.0453(10) Uani 1 1 d . U . . .
O25 O 0.6364(3) 0.13455(19) 0.70556(16) 0.0358(9) Uani 1 1 d . U . . .
O33 O 0.2473(3) 0.2773(2) 0.6779(2) 0.0481(10) Uani 1 1 d . U . . .
O2 O 0.4612(3) 0.24201(19) 0.56036(16) 0.0338(9) Uani 1 1 d . U . . .
O56 O 0.2597(3) 0.2262(2) 0.84363(19) 0.0450(10) Uani 1 1 d . U . . .
O66A O 0.4104(5) 0.2862(4) 0.6460(3) 0.0379(11) Uani 0.5 1 d . U P . .
P8 P 0.25851(11) 0.38021(8) 0.82410(7) 0.0409(4) Uani 1 1 d . U . . .
P7 P 0.28962(10) 0.17776(7) 0.82135(7) 0.0360(4) Uani 1 1 d . U . . .
P2 P 0.33971(10) 0.17672(7) 0.62719(6) 0.0344(4) Uani 1 1 d . U . . .
P5 P 0.71702(11) 0.31583(8) 0.86392(7) 0.0413(4) Uani 1 1 d . U . . .
P6 P 0.58610(9) 0.13449(6) 0.84909(6) 0.0286(3) Uani 1 1 d . U . . .
P1 P 0.30544(10) 0.37949(8) 0.62461(7) 0.0391(4) Uani 1 1 d . U . . .
P4 P 0.76626(10) 0.31790(8) 0.67058(7) 0.0370(4) Uani 1 1 d . U . . .
P3 P 0.63692(9) 0.13643(7) 0.65303(6) 0.0294(4) Uani 1 1 d . U . . .
S2 S 0.51799(16) 0.47213(12) 0.86005(12) 0.0784(9) Uani 1 1 d . . . . .
S1 S 0.57317(11) 0.47877(7) 0.63133(7) 0.0429(4) Uani 1 1 d . . . . .
V9 V 0.29176(5) 0.27877(4) 0.88937(3) 0.0212(2) Uani 1 1 d . U . . .
V8 V 0.42992(6) 0.17502(4) 0.89357(4) 0.0299(3) Uani 1 1 d . U . . .
V7 V 0.60889(5) 0.23485(4) 0.91794(3) 0.0182(2) Uani 1 1 d . U . . .
V12 V 0.69733(6) 0.14981(5) 0.76008(4) 0.0332(3) Uani 1 1 d . U . . .
V4 V 0.68838(5) 0.23995(3) 0.59615(3) 0.01372(19) Uani 1 1 d . U . . .
V5 V 0.65772(6) 0.37920(4) 0.59963(4) 0.0283(2) Uani 1 1 d . U . . .
V1 V 0.46474(6) 0.40560(5) 0.57544(4) 0.0326(3) Uani 1 1 d . U . . .
V2 V 0.37148(5) 0.28103(4) 0.56610(4) 0.0242(2) Uani 1 1 d . U . . .
V3 V 0.50720(6) 0.17909(4) 0.58355(4) 0.0284(2) Uani 1 1 d . U . . .
V11 V 0.76992(7) 0.25763(5) 0.77004(4) 0.0394(3) Uani 1 1 d . U . . .
V6 V 0.58266(7) 0.37481(5) 0.91673(4) 0.0400(3) Uani 1 1 d . U . . .
V10 V 0.38933(8) 0.40060(5) 0.90029(5) 0.0419(3) Uani 1 1 d . U . . .
V14 V 0.23059(7) 0.33612(6) 0.71814(5) 0.0436(3) Uani 1 1 d . U . . .
V13 V 0.24332(7) 0.21652(6) 0.71733(5) 0.0422(3) Uani 1 1 d . U . . .
N5 N 0.3109(5) 0.1983(3) 0.9949(3) 0.074(3) Uani 1 1 d . . . . .
H5A H 0.340093 0.209601 0.971559 0.089 Uiso 1 1 calc R U . . .
H5B H 0.288754 0.226234 1.007655 0.089 Uiso 1 1 calc R U . . .
C63 C 0.2523(7) 0.1633(4) 0.9751(4) 0.078(3) Uani 1 1 d . U . . .
H63A H 0.219871 0.183223 0.954816 0.117 Uiso 1 1 calc R U . . .
H63B H 0.223415 0.148337 1.000204 0.117 Uiso 1 1 calc R U . . .
H63C H 0.275700 0.135663 0.957390 0.117 Uiso 1 1 calc R U . . .
C64 C 0.3550(7) 0.1746(5) 1.0282(4) 0.078(3) Uani 1 1 d . U . . .
H64A H 0.378592 0.144146 1.014893 0.117 Uiso 1 1 calc R U . . .
H64B H 0.324528 0.164315 1.054416 0.117 Uiso 1 1 calc R U . . .
H64C H 0.392875 0.198863 1.038618 0.117 Uiso 1 1 calc R U . . .
C74 C 0.4034(7) 0.0928(5) 0.7368(4) 0.079(2) Uani 1 1 d . U . . .
H74D H 0.382486 0.073189 0.711021 0.119 Uiso 0.5 1 calc R U P D 2
H74E H 0.365119 0.114453 0.750464 0.119 Uiso 0.5 1 calc R U P D 2
H74F H 0.422420 0.068898 0.760054 0.119 Uiso 0.5 1 calc R U P D 2
H74A H 0.432108 0.075076 0.713015 0.119 Uiso 0.5 1 calc R U P D 1
H74B H 0.363139 0.111944 0.722212 0.119 Uiso 0.5 1 calc R U P D 1
H74C H 0.383040 0.067377 0.758204 0.119 Uiso 0.5 1 calc R U P D 1
N6A N 0.4439(11) 0.1232(7) 0.7582(7) 0.122(11) Uani 0.5 1 d D . P D 1
H6AA H 0.485166 0.105105 0.765636 0.147 Uiso 0.5 1 calc R U P D 1
H6AB H 0.420579 0.130015 0.785200 0.147 Uiso 0.5 1 calc R U P D 1
C67 C 0.8017(16) 0.1124(10) 0.5330(9) 0.086(5) Uani 0.5 1 d . U P . .
H67A H 0.809951 0.076635 0.523503 0.130 Uiso 0.5 1 calc R U P . .
H67B H 0.771843 0.112891 0.561101 0.130 Uiso 0.5 1 calc R U P . .
H67C H 0.849188 0.128971 0.539130 0.130 Uiso 0.5 1 calc R U P . .
N7 N 0.6447(13) 0.1736(9) 0.4877(8) 0.095(6) Uani 0.5 1 d . U P . .
H7A H 0.674555 0.200766 0.481138 0.114 Uiso 0.5 1 calc R U P . .
H7B H 0.623481 0.179003 0.515666 0.114 Uiso 0.5 1 calc R U P . .
C65 C 0.5825(15) 0.1666(11) 0.4481(10) 0.092(5) Uani 0.5 1 d . U P . .
H65A H 0.602903 0.146553 0.422541 0.138 Uiso 0.5 1 calc R U P . .
H65B H 0.567132 0.200507 0.436875 0.138 Uiso 0.5 1 calc R U P . .
H65C H 0.539985 0.148480 0.460986 0.138 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C43 C48 1.356(14) . ?
C43 C44 1.381(14) . ?
C43 P8 1.794(8) . ?
C48 H48 0.9500 . ?
C48 C47 1.420(14) . ?
C47 H47 0.9500 . ?
C47 C46 1.331(16) . ?
C46 H46 0.9500 . ?
C46 C45 1.342(16) . ?
C45 H45 0.9500 . ?
C45 C44 1.411(13) . ?
C44 H44 0.9500 . ?
C1 C6 1.398(16) . ?
C1 C2 1.406(15) . ?
C1 P1 1.774(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.396(15) . ?
C5 H5 0.9500 . ?
C5 C4 1.335(19) . ?
C4 H4 0.9500 . ?
C4 C3 1.299(19) . ?
C3 H3 0.9500 . ?
C3 C2 1.426(15) . ?
C2 H2 0.9500 . ?
C13 C14 1.394(13) . ?
C13 C18 1.365(12) . ?
C13 P3 1.795(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.358(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.363(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.345(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.404(13) . ?
C18 H18 0.9500 . ?
C31 C32 1.382(10) . ?
C31 C36 1.381(11) . ?
C31 P6 1.800(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(11) . ?
C36 H36 0.9500 . ?
C25 C30 1.415(15) . ?
C25 C26 1.350(15) . ?
C25 P5 1.794(9) . ?
C30 H30 0.9500 . ?
C30 C29 1.372(15) . ?
C29 H29 0.9500 . ?
C29 C28 1.271(19) . ?
C28 H28 0.9500 . ?
C28 C27 1.470(19) . ?
C27 H27 0.9500 . ?
C27 C26 1.438(16) . ?
C26 H26 0.9500 . ?
C37 C38 1.335(14) . ?
C37 C42 1.360(14) . ?
C37 P7 1.812(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.409(14) . ?
C39 H39 0.9500 . ?
C39 C40 1.303(16) . ?
C40 H40 0.9500 . ?
C40 C41 1.341(17) . ?
C41 H41 0.9500 . ?
C41 C42 1.400(15) . ?
C42 H42 0.9500 . ?
C7 C8 1.402(12) . ?
C7 C12 1.394(13) . ?
C7 P2 1.786(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.402(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.348(15) . ?
C10 C9 1.369(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(12) . ?
C12 H12 0.9500 . ?
C9 H9 0.9500 . ?
C19 C24 1.419(2) . ?
C19 C20 1.343(15) . ?
C19 P4 1.774(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.407(17) . ?
C23 H23 0.9500 . ?
C23 C22 1.311(19) . ?
C22 H22 0.9500 . ?
C22 C21 1.247(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(17) . ?
C50 C51A 1.178(19) . ?
C50 C49A 1.578(17) . ?
C50 C51 1.027(18) . ?
C50 C49 1.542(17) . ?
C50 O67A 1.474(14) . ?
C50 O67 1.558(14) . ?
C53 C52A 1.206(19) . ?
C53 C54A 1.506(17) . ?
C53 C52 1.084(18) . ?
C53 C54 1.570(16) . ?
C53 O67A 1.552(13) . ?
C53 O67 1.537(14) . ?
C52A H52A 0.9500 . ?
C52A C51A 1.42(2) . ?
C51A H51A 0.9500 . ?
C54A O63 1.234(16) . ?
C54A O66A 1.239(18) . ?
C49A O64 1.194(16) . ?
C49A O65A 1.230(18) . ?
C21 H21 0.9500 . ?
C73 H73D 0.9800 . ?
C73 H73E 0.9800 . ?
C73 H73F 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 N6 1.43(3) . ?
C73 N6A 1.563(18) . ?
N7A H7AA 0.9100 . ?
N7A H7AB 0.9100 . ?
N7A C66 1.46(2) . ?
N7A C67 1.45(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 N1 1.407(16) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 N1 1.455(18) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 N2 1.441(14) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 N2 1.440(13) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 N3 1.487(15) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 N3 1.450(14) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 N4 1.418(16) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 N4 1.52(2) . ?
C52 H52 0.9500 . ?
C52 C51 1.51(2) . ?
C51 H51 0.9500 . ?
C54 O66 1.253(18) . ?
C54 O63 1.189(15) . ?
C49 O64 1.269(16) . ?
C49 O65 1.227(18) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70 N4 1.57(2) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 N4 1.45(2) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
Nb1 O11 1.828(5) . ?
Nb1 O5 2.081(5) . ?
Nb1 O4 2.075(4) . ?
Nb1 O1 2.059(5) . ?
Nb1 O3 2.107(5) . ?
Nb1 O63 2.131(5) . ?
Nb1 O2 2.082(5) . ?
Nb1 V4 3.1987(10) . ?
Nb1 V5 3.1859(12) . ?
Nb1 V1 3.1955(13) . ?
Nb1 V2 3.1714(11) . ?
Nb1 V3 3.2211(13) . ?
Nb2 O40 2.076(5) . ?
Nb2 O42 2.116(5) . ?
Nb2 O41 2.098(5) . ?
Nb2 O64 2.151(5) . ?
Nb2 O43 2.086(5) . ?
Nb2 O50 1.799(5) . ?
Nb2 O44 2.088(5) . ?
Nb2 V9 3.2021(12) . ?
Nb2 V8 3.2372(13) . ?
Nb2 V7 3.1856(11) . ?
Nb2 V6 3.1991(15) . ?
Nb2 V10 3.1892(14) . ?
O19 P4 1.523(6) . ?
O19 V5 1.960(5) . ?
O61 S2 1.286(13) . ?
O66 V4 2.399(9) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C74 1.50(2) . ?
O40 V7 1.930(4) . ?
O40 V6 1.959(5) . ?
O42 V9 1.949(5) . ?
O42 V8 1.967(5) . ?
O17 P3 1.533(5) . ?
O17 V4 1.982(4) . ?
O41 V8 1.943(5) . ?
O41 V7 1.934(5) . ?
O37 P6 1.518(5) . ?
O37 V12 2.002(5) . ?
O52 P5 1.508(6) . ?
O52 V7 2.012(5) . ?
O10 V5 1.599(5) . ?
O15 P2 1.518(5) . ?
O15 V3 1.987(5) . ?
O13 P1 1.515(6) . ?
O13 V2 1.989(6) . ?
O39 P8 1.531(6) . ?
O39 V14 2.000(6) . ?
O48 V9 1.644(5) . ?
O36 P5 1.521(6) . ?
O36 V11 1.970(6) . ?
O7 V2 1.647(5) . ?
O29 V12 1.591(5) . ?
O46 V7 1.670(5) . ?
O28 V11 1.592(6) . ?
O6 V1 1.608(5) . ?
O22 S1 1.462(6) . ?
O65 V7 2.427(10) . ?
O43 V9 1.931(5) . ?
O43 V10 1.937(5) . ?
O31 V14 1.585(6) . ?
O69 P7 1.514(6) . ?
O69 V8 1.985(5) . ?
O23 S1 1.438(6) . ?
O58 P8 1.523(6) . ?
O58 V10 1.973(6) . ?
O30 V13 1.586(6) . ?
O14 P2 1.532(6) . ?
O14 V2 2.007(5) . ?
O65A V9 2.376(10) . ?
O12 P1 1.518(6) . ?
O12 V1 1.975(5) . ?
O60 S2 1.423(7) . ?
O60 V6 2.015(7) . ?
O18 P4 1.518(5) . ?
O18 V4 1.982(5) . ?
O24 P4 1.513(6) . ?
O24 V11 1.977(6) . ?
O45 V6 1.585(6) . ?
O62 S2 1.433(12) . ?
O20 S1 1.501(5) . ?
O20 V5 2.004(5) . ?
O49 V10 1.596(6) . ?
O9 V4 1.668(5) . ?
O34 V12 1.958(5) . ?
O34 V11 1.953(5) . ?
O38 P7 1.521(6) . ?
O38 V13 1.967(6) . ?
O26 P2 1.520(6) . ?
O26 V13 1.982(6) . ?
O53 P6 1.537(5) . ?
O53 V7 1.992(5) . ?
O32 V12 1.963(5) . ?
O32 V11 1.972(5) . ?
O8 V3 1.604(5) . ?
O47 V8 1.596(5) . ?
O5 V5 1.932(5) . ?
O5 V1 1.932(5) . ?
O51 P5 1.517(6) . ?
O51 V6 1.961(6) . ?
O4 V4 1.942(5) . ?
O4 V5 1.940(5) . ?
O35 V14 1.977(6) . ?
O35 V13 1.986(6) . ?
O1 V1 1.928(5) . ?
O1 V2 1.950(5) . ?
O21 S1 1.478(6) . ?
O21 V1 2.003(6) . ?
O16 P3 1.509(5) . ?
O16 V3 1.989(5) . ?
O59 S2 1.415(8) . ?
O59 V10 2.007(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 N7 1.52(3) . ?
O54 P6 1.520(5) . ?
O54 V8 1.989(5) . ?
O27 P1 1.528(6) . ?
O27 V14 1.997(6) . ?
O3 V4 1.939(5) . ?
O3 V3 1.952(5) . ?
O44 V6 1.930(6) . ?
O44 V10 1.922(5) . ?
O57 P8 1.522(6) . ?
O57 V9 2.024(5) . ?
O25 P3 1.526(5) . ?
O25 V12 1.970(5) . ?
O33 V14 1.946(6) . ?
O33 V13 1.952(6) . ?
O2 V2 1.927(5) . ?
O2 V3 1.955(5) . ?
O56 P7 1.516(6) . ?
O56 V9 1.991(6) . ?
O66A V2 2.427(10) . ?
V12 V11 3.1090(19) . ?
V14 V13 3.115(2) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C63 1.512(15) . ?
N5 C64 1.397(15) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C74 H74D 0.9800 . ?
C74 H74E 0.9800 . ?
C74 H74F 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 N6A 1.25(2) . ?
N6A H6AA 0.9100 . ?
N6A H6AB 0.9100 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 C65 1.62(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C48 C43 C44 118.0(8) . . ?
C48 C43 P8 122.3(8) . . ?
C44 C43 P8 119.7(7) . . ?
C43 C48 H48 119.7 . . ?
C43 C48 C47 120.6(11) . . ?
C47 C48 H48 119.7 . . ?
C48 C47 H47 120.3 . . ?
C46 C47 C48 119.5(11) . . ?
C46 C47 H47 120.3 . . ?
C47 C46 H46 118.9 . . ?
C47 C46 C45 122.1(10) . . ?
C45 C46 H46 118.9 . . ?
C46 C45 H45 120.7 . . ?
C46 C45 C44 118.6(11) . . ?
C44 C45 H45 120.7 . . ?
C43 C44 C45 121.1(10) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C6 C1 C2 118.7(9) . . ?
C6 C1 P1 119.2(8) . . ?
C2 C1 P1 122.1(9) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.9(12) . . ?
C5 C6 H6 119.6 . . ?
C6 C5 H5 121.3 . . ?
C4 C5 C6 117.4(14) . . ?
C4 C5 H5 121.3 . . ?
C5 C4 H4 117.4 . . ?
C3 C4 C5 125.2(13) . . ?
C3 C4 H4 117.4 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.2(13) . . ?
C2 C3 H3 119.9 . . ?
C1 C2 C3 117.4(12) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C14 C13 P3 121.8(6) . . ?
C18 C13 C14 117.5(8) . . ?
C18 C13 P3 120.7(7) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.1(9) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(11) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(10) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(10) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.6(9) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C32 C31 P6 120.1(6) . . ?
C36 C31 C32 119.2(7) . . ?
C36 C31 P6 120.5(6) . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.1(7) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.2(7) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.9(7) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.7(8) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 119.8(7) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C30 C25 P5 119.7(8) . . ?
C26 C25 C30 118.0(9) . . ?
C26 C25 P5 122.1(8) . . ?
C25 C30 H30 117.9 . . ?
C29 C30 C25 124.2(12) . . ?
C29 C30 H30 117.9 . . ?
C30 C29 H29 120.8 . . ?
C28 C29 C30 118.3(14) . . ?
C28 C29 H29 120.8 . . ?
C29 C28 H28 118.7 . . ?
C29 C28 C27 122.6(12) . . ?
C27 C28 H28 118.7 . . ?
C28 C27 H27 121.4 . . ?
C26 C27 C28 117.1(12) . . ?
C26 C27 H27 121.4 . . ?
C25 C26 C27 119.3(12) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C38 C37 C42 119.2(9) . . ?
C38 C37 P7 122.8(8) . . ?
C42 C37 P7 118.0(8) . . ?
C37 C38 H38 120.5 . . ?
C37 C38 C39 119.0(10) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(12) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 121.1(11) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 120.8 . . ?
C40 C41 C42 118.4(12) . . ?
C42 C41 H41 120.8 . . ?
C37 C42 C41 120.9(11) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C8 C7 P2 122.7(7) . . ?
C12 C7 C8 119.4(8) . . ?
C12 C7 P2 117.6(6) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.6(9) . . ?
C9 C8 H8 120.7 . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.2(9) . . ?
C9 C10 H10 119.9 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(10) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 119.6(9) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(9) . . ?
C10 C9 H9 119.4 . . ?
C24 C19 P4 119.9(8) . . ?
C20 C19 C24 112.4(10) . . ?
C20 C19 P4 126.9(8) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.5(11) . . ?
C23 C24 H24 119.7 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.4(14) . . ?
C22 C23 H23 119.8 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.4(15) . . ?
C21 C22 H22 119.8 . . ?
C19 C20 H20 118.2 . . ?
C19 C20 C21 123.6(12) . . ?
C21 C20 H20 118.2 . . ?
C51A C50 C49A 133.4(12) . . ?
C51A C50 O67A 112.9(11) . . ?
C51 C50 C49 142.4(12) . . ?
C51 C50 O67 116.8(10) . . ?
C49 C50 O67 100.8(9) . . ?
O67A C50 C49A 105.5(9) . . ?
C52A C53 C54A 138.6(12) . . ?
C52A C53 O67A 109.8(10) . . ?
C54A C53 O67A 105.7(9) . . ?
C52 C53 C54 139.4(13) . . ?
C52 C53 O67 117.8(12) . . ?
O67 C53 C54 102.6(8) . . ?
C53 C52A H52A 125.8 . . ?
C53 C52A C51A 108.4(14) . . ?
C51A C52A H52A 125.8 . . ?
C50 C51A C52A 108.5(15) . . ?
C50 C51A H51A 125.8 . . ?
C52A C51A H51A 125.8 . . ?
O63 C54A C53 106.7(11) . . ?
O63 C54A O66A 123.8(13) . . ?
O66A C54A C53 129.3(13) . . ?
O64 C49A C50 106.5(11) . . ?
O64 C49A O65A 125.9(14) . . ?
O65A C49A C50 127.2(13) . . ?
C22 C21 C20 122.3(14) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
H73D C73 H73E 109.5 . . ?
H73D C73 H73F 109.5 . . ?
H73E C73 H73F 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N6 C73 H73D 109.5 . . ?
N6 C73 H73E 109.5 . . ?
N6 C73 H73F 109.5 . . ?
N6A C73 H73A 109.5 . . ?
N6A C73 H73B 109.5 . . ?
N6A C73 H73C 109.5 . . ?
H7AA N7A H7AB 107.4 . . ?
C66 N7A H7AA 108.3 . . ?
C66 N7A H7AB 108.3 . . ?
C67 N7A H7AA 108.3 . . ?
C67 N7A H7AB 108.3 . . ?
C67 N7A C66 115.8(16) . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N1 C59 H59A 109.5 . . ?
N1 C59 H59B 109.5 . . ?
N1 C59 H59C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N1 C60 H60A 109.5 . . ?
N1 C60 H60B 109.5 . . ?
N1 C60 H60C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N2 C61 H61A 109.5 . . ?
N2 C61 H61B 109.5 . . ?
N2 C61 H61C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N2 C62 H62A 109.5 . . ?
N2 C62 H62B 109.5 . . ?
N2 C62 H62C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N3 C58 H58A 109.5 . . ?
N3 C58 H58B 109.5 . . ?
N3 C58 H58C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N3 C57 H57A 109.5 . . ?
N3 C57 H57B 109.5 . . ?
N3 C57 H57C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N4 C71 H71A 109.5 . . ?
N4 C71 H71B 109.5 . . ?
N4 C71 H71C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N4 C69 H69A 109.5 . . ?
N4 C69 H69B 109.5 . . ?
N4 C69 H69C 109.5 . . ?
C53 C52 H52 127.0 . . ?
C53 C52 C51 106.0(15) . . ?
C51 C52 H52 127.0 . . ?
C50 C51 C52 110.4(12) . . ?
C50 C51 H51 124.8 . . ?
C52 C51 H51 124.8 . . ?
O66 C54 C53 131.3(12) . . ?
O63 C54 C53 105.3(11) . . ?
O63 C54 O66 123.4(13) . . ?
O64 C49 C50 104.8(11) . . ?
O65 C49 C50 131.8(13) . . ?
O65 C49 O64 123.3(13) . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N4 C70 H70A 109.5 . . ?
N4 C70 H70B 109.5 . . ?
N4 C70 H70C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N4 C72 H72A 109.5 . . ?
N4 C72 H72B 109.5 . . ?
N4 C72 H72C 109.5 . . ?
C59 N1 C60 118.3(11) . . ?
C59 N1 H1A 107.7 . . ?
C59 N1 H1B 107.7 . . ?
C60 N1 H1A 107.7 . . ?
C60 N1 H1B 107.7 . . ?
H1A N1 H1B 107.1 . . ?
C61 N2 H2A 108.1 . . ?
C61 N2 H2B 108.1 . . ?
C62 N2 C61 116.7(8) . . ?
C62 N2 H2A 108.1 . . ?
C62 N2 H2B 108.1 . . ?
H2A N2 H2B 107.3 . . ?
C58 N3 H3A 108.3 . . ?
C58 N3 H3B 108.3 . . ?
C57 N3 C58 115.7(9) . . ?
C57 N3 H3A 108.3 . . ?
C57 N3 H3B 108.3 . . ?
H3A N3 H3B 107.4 . . ?
C71 N4 C69 113.5(12) . . ?
C71 N4 C70 109.1(13) . . ?
C71 N4 C72 112.0(12) . . ?
C69 N4 C70 105.4(12) . . ?
C72 N4 C69 109.7(13) . . ?
C72 N4 C70 106.7(12) . . ?
O11 Nb1 O5 100.1(2) . . ?
O11 Nb1 O4 97.5(2) . . ?
O11 Nb1 O1 98.5(2) . . ?
O11 Nb1 O3 94.7(2) . . ?
O11 Nb1 O63 177.0(2) . . ?
O11 Nb1 O2 96.2(2) . . ?
O11 Nb1 V4 100.14(16) . . ?
O11 Nb1 V5 106.22(16) . . ?
O11 Nb1 V1 104.58(16) . . ?
O11 Nb1 V2 102.70(16) . . ?
O11 Nb1 V3 102.36(16) . . ?
O5 Nb1 O3 141.32(18) . . ?
O5 Nb1 O63 82.33(19) . . ?
O5 Nb1 O2 141.30(18) . . ?
O5 Nb1 V4 105.82(13) . . ?
O5 Nb1 V5 35.84(13) . . ?
O5 Nb1 V1 35.63(13) . . ?
O5 Nb1 V2 105.72(13) . . ?
O5 Nb1 V3 157.53(13) . . ?
O4 Nb1 O5 71.17(18) . . ?
O4 Nb1 O3 71.58(18) . . ?
O4 Nb1 O63 81.54(18) . . ?
O4 Nb1 O2 140.72(18) . . ?
O4 Nb1 V4 35.79(13) . . ?
O4 Nb1 V5 36.02(13) . . ?
O4 Nb1 V1 105.60(13) . . ?
O4 Nb1 V2 159.74(13) . . ?
O4 Nb1 V3 105.18(13) . . ?
O1 Nb1 O5 70.75(18) . . ?
O1 Nb1 O4 140.63(19) . . ?
O1 Nb1 O3 141.81(18) . . ?
O1 Nb1 O63 83.90(19) . . ?
O1 Nb1 O2 72.27(19) . . ?
O1 Nb1 V4 161.32(13) . . ?
O1 Nb1 V5 104.74(14) . . ?
O1 Nb1 V1 35.36(14) . . ?
O1 Nb1 V2 36.54(14) . . ?
O1 Nb1 V3 106.08(14) . . ?
O3 Nb1 O63 82.33(18) . . ?
O3 Nb1 V4 35.95(12) . . ?
O3 Nb1 V5 105.64(13) . . ?
O3 Nb1 V1 160.76(13) . . ?
O3 Nb1 V2 105.54(13) . . ?
O3 Nb1 V3 35.83(12) . . ?
O63 Nb1 V4 77.43(13) . . ?
O63 Nb1 V5 74.72(13) . . ?
O63 Nb1 V1 78.43(14) . . ?
O63 Nb1 V2 78.20(13) . . ?
O63 Nb1 V3 75.20(14) . . ?
O2 Nb1 O3 70.77(18) . . ?
O2 Nb1 O63 82.82(19) . . ?
O2 Nb1 V4 105.46(13) . . ?
O2 Nb1 V5 157.54(13) . . ?
O2 Nb1 V1 106.18(14) . . ?
O2 Nb1 V2 36.03(13) . . ?
O2 Nb1 V3 35.73(13) . . ?
V4 Nb1 V3 69.74(3) . . ?
V5 Nb1 V4 69.98(3) . . ?
V5 Nb1 V1 69.57(3) . . ?
V5 Nb1 V3 133.74(3) . . ?
V1 Nb1 V4 136.98(3) . . ?
V1 Nb1 V3 135.50(3) . . ?
V2 Nb1 V4 136.69(3) . . ?
V2 Nb1 V5 134.99(3) . . ?
V2 Nb1 V1 70.24(3) . . ?
V2 Nb1 V3 69.71(3) . . ?
O40 Nb2 O42 141.00(18) . . ?
O40 Nb2 O41 71.70(18) . . ?
O40 Nb2 O64 83.00(19) . . ?
O40 Nb2 O43 140.70(19) . . ?
O40 Nb2 O44 71.26(19) . . ?
O40 Nb2 V9 159.24(13) . . ?
O40 Nb2 V8 105.19(12) . . ?
O40 Nb2 V7 35.75(12) . . ?
O40 Nb2 V6 36.29(13) . . ?
O40 Nb2 V10 105.00(13) . . ?
O42 Nb2 O64 82.58(19) . . ?
O42 Nb2 V9 36.21(13) . . ?
O42 Nb2 V8 35.96(13) . . ?
O42 Nb2 V7 105.70(13) . . ?
O42 Nb2 V6 157.83(13) . . ?
O42 Nb2 V10 105.50(13) . . ?
O41 Nb2 O42 70.53(19) . . ?
O41 Nb2 O64 82.03(19) . . ?
O41 Nb2 V9 104.92(14) . . ?
O41 Nb2 V8 35.15(14) . . ?
O41 Nb2 V7 36.04(14) . . ?
O41 Nb2 V6 105.64(14) . . ?
O41 Nb2 V10 156.14(13) . . ?
O64 Nb2 V9 76.24(14) . . ?
O64 Nb2 V8 75.70(14) . . ?
O64 Nb2 V7 78.84(14) . . ?
O64 Nb2 V6 75.25(14) . . ?
O64 Nb2 V10 74.11(14) . . ?
O43 Nb2 O42 71.42(19) . . ?
O43 Nb2 O41 139.8(2) . . ?
O43 Nb2 O64 80.83(19) . . ?
O43 Nb2 O44 70.9(2) . . ?
O43 Nb2 V9 35.51(14) . . ?
O43 Nb2 V8 105.09(14) . . ?
O43 Nb2 V7 159.66(14) . . ?
O43 Nb2 V6 104.65(14) . . ?
O43 Nb2 V10 35.95(14) . . ?
O50 Nb2 O40 99.0(2) . . ?
O50 Nb2 O42 96.5(2) . . ?
O50 Nb2 O41 99.6(2) . . ?
O50 Nb2 O64 177.8(2) . . ?
O50 Nb2 O43 96.9(2) . . ?
O50 Nb2 O44 98.6(2) . . ?
O50 Nb2 V9 101.8(2) . . ?
O50 Nb2 V8 104.74(18) . . ?
O50 Nb2 V7 103.39(19) . . ?
O50 Nb2 V6 105.67(19) . . ?
O50 Nb2 V10 104.24(17) . . ?
O44 Nb2 O42 140.8(2) . . ?
O44 Nb2 O41 140.7(2) . . ?
O44 Nb2 O64 80.9(2) . . ?
O44 Nb2 V9 104.96(15) . . ?
O44 Nb2 V8 156.61(15) . . ?
O44 Nb2 V7 105.63(15) . . ?
O44 Nb2 V6 35.54(15) . . ?
O44 Nb2 V10 35.53(15) . . ?
V9 Nb2 V8 69.82(3) . . ?
V7 Nb2 V9 136.46(3) . . ?
V7 Nb2 V8 69.74(3) . . ?
V7 Nb2 V6 70.10(3) . . ?
V7 Nb2 V10 135.11(4) . . ?
V6 Nb2 V9 134.27(4) . . ?
V6 Nb2 V8 133.92(4) . . ?
V10 Nb2 V9 69.46(3) . . ?
V10 Nb2 V8 133.71(4) . . ?
V10 Nb2 V6 68.77(4) . . ?
P4 O19 V5 138.8(3) . . ?
C50 O67A C53 91.6(7) . . ?
C54 O66 V4 125.4(9) . . ?
C73 N6 H6A 108.1 . . ?
C73 N6 H6B 108.1 . . ?
C73 N6 C74 116.7(14) . . ?
H6A N6 H6B 107.3 . . ?
C74 N6 H6A 108.1 . . ?
C74 N6 H6B 108.1 . . ?
V7 O40 Nb2 105.3(2) . . ?
V7 O40 V6 141.1(3) . . ?
V6 O40 Nb2 104.9(2) . . ?
V9 O42 Nb2 103.9(2) . . ?
V9 O42 V8 140.5(3) . . ?
V8 O42 Nb2 104.9(2) . . ?
P3 O17 V4 138.5(3) . . ?
V8 O41 Nb2 106.4(2) . . ?
V7 O41 Nb2 104.3(2) . . ?
V7 O41 V8 142.6(3) . . ?
C49A O64 Nb2 137.2(8) . . ?
C49 O64 Nb2 135.2(8) . . ?
P6 O37 V12 139.6(3) . . ?
P5 O52 V7 137.0(3) . . ?
P2 O15 V3 140.3(3) . . ?
P1 O13 V2 140.1(3) . . ?
P8 O39 V14 139.9(4) . . ?
P5 O36 V11 138.1(4) . . ?
C49 O65 V7 126.3(9) . . ?
V9 O43 Nb2 105.6(2) . . ?
V9 O43 V10 140.6(3) . . ?
V10 O43 Nb2 104.8(2) . . ?
C53 O67 C50 89.0(7) . . ?
P7 O69 V8 140.7(3) . . ?
P8 O58 V10 139.8(4) . . ?
P2 O14 V2 136.3(3) . . ?
C49A O65A V9 123.8(10) . . ?
P1 O12 V1 141.4(4) . . ?
S2 O60 V6 140.0(5) . . ?
P4 O18 V4 138.8(3) . . ?
P4 O24 V11 140.2(4) . . ?
S1 O20 V5 127.2(3) . . ?
V11 O34 V12 105.3(2) . . ?
P7 O38 V13 141.0(3) . . ?
P2 O26 V13 142.3(4) . . ?
P6 O53 V7 139.0(3) . . ?
V12 O32 V11 104.4(2) . . ?
V5 O5 Nb1 105.1(2) . . ?
V5 O5 V1 140.9(3) . . ?
V1 O5 Nb1 105.5(2) . . ?
P5 O51 V6 139.5(4) . . ?
V4 O4 Nb1 105.5(2) . . ?
V5 O4 Nb1 105.0(2) . . ?
V5 O4 V4 141.2(2) . . ?
V14 O35 V13 103.6(3) . . ?
V1 O1 Nb1 106.5(2) . . ?
V1 O1 V2 141.6(3) . . ?
V2 O1 Nb1 104.5(2) . . ?
S1 O21 V1 131.4(3) . . ?
P3 O16 V3 140.1(3) . . ?
S2 O59 V10 138.7(5) . . ?
N7A C66 H66A 111.0 . . ?
N7A C66 H66B 111.0 . . ?
N7A C66 N7 103.8(14) . . ?
H66A C66 H66B 109.0 . . ?
N7 C66 H66A 111.0 . . ?
N7 C66 H66B 111.0 . . ?
P6 O54 V8 139.2(3) . . ?
P1 O27 V14 133.3(4) . . ?
V4 O3 Nb1 104.4(2) . . ?
V4 O3 V3 141.2(3) . . ?
V3 O3 Nb1 105.0(2) . . ?
V6 O44 Nb2 105.5(2) . . ?
V10 O44 Nb2 105.3(3) . . ?
V10 O44 V6 139.0(3) . . ?
C54A O63 Nb1 137.1(8) . . ?
C54 O63 Nb1 138.1(8) . . ?
P8 O57 V9 136.7(4) . . ?
P3 O25 V12 142.3(3) . . ?
V14 O33 V13 106.1(3) . . ?
V2 O2 Nb1 104.5(2) . . ?
V2 O2 V3 140.5(3) . . ?
V3 O2 Nb1 105.8(2) . . ?
P7 O56 V9 138.5(3) . . ?
C54A O66A V2 124.4(9) . . ?
O39 P8 C43 107.4(4) . . ?
O58 P8 C43 107.2(4) . . ?
O58 P8 O39 108.5(3) . . ?
O57 P8 C43 107.8(4) . . ?
O57 P8 O39 113.4(3) . . ?
O57 P8 O58 112.2(3) . . ?
O69 P7 C37 108.7(4) . . ?
O69 P7 O38 110.1(3) . . ?
O69 P7 O56 113.1(3) . . ?
O38 P7 C37 106.6(4) . . ?
O56 P7 C37 106.1(4) . . ?
O56 P7 O38 111.8(3) . . ?
O15 P2 C7 107.7(4) . . ?
O15 P2 O14 111.6(3) . . ?
O15 P2 O26 110.7(3) . . ?
O14 P2 C7 105.7(3) . . ?
O26 P2 C7 108.0(4) . . ?
O26 P2 O14 112.9(3) . . ?
O52 P5 C25 106.6(4) . . ?
O52 P5 O36 113.1(3) . . ?
O52 P5 O51 112.2(3) . . ?
O36 P5 C25 106.6(4) . . ?
O51 P5 C25 108.5(4) . . ?
O51 P5 O36 109.6(3) . . ?
O37 P6 C31 108.1(3) . . ?
O37 P6 O53 111.5(3) . . ?
O37 P6 O54 110.5(3) . . ?
O53 P6 C31 105.8(3) . . ?
O54 P6 C31 108.5(3) . . ?
O54 P6 O53 112.2(3) . . ?
O13 P1 C1 104.2(5) . . ?
O13 P1 O12 112.0(3) . . ?
O13 P1 O27 112.9(3) . . ?
O12 P1 C1 107.8(4) . . ?
O12 P1 O27 111.3(3) . . ?
O27 P1 C1 108.2(4) . . ?
O19 P4 C19 108.7(4) . . ?
O18 P4 C19 105.4(4) . . ?
O18 P4 O19 112.6(3) . . ?
O24 P4 C19 107.9(4) . . ?
O24 P4 O19 108.7(3) . . ?
O24 P4 O18 113.4(3) . . ?
O17 P3 C13 105.7(3) . . ?
O16 P3 C13 108.8(3) . . ?
O16 P3 O17 112.4(3) . . ?
O16 P3 O25 110.2(3) . . ?
O25 P3 C13 107.6(3) . . ?
O25 P3 O17 111.8(3) . . ?
O61 S2 O60 113.0(8) . . ?
O61 S2 O62 95.4(9) . . ?
O61 S2 O59 107.4(8) . . ?
O60 S2 O62 112.3(7) . . ?
O59 S2 O60 113.7(5) . . ?
O59 S2 O62 113.5(7) . . ?
O22 S1 O20 109.1(3) . . ?
O22 S1 O21 109.4(4) . . ?
O23 S1 O22 113.6(4) . . ?
O23 S1 O20 108.0(4) . . ?
O23 S1 O21 109.2(4) . . ?
O21 S1 O20 107.3(3) . . ?
O42 V9 Nb2 39.89(15) . . ?
O42 V9 O65A 82.9(3) . . ?
O42 V9 O57 155.1(2) . . ?
O42 V9 O56 93.0(2) . . ?
O48 V9 Nb2 111.0(2) . . ?
O48 V9 O42 103.3(2) . . ?
O48 V9 O43 102.9(3) . . ?
O48 V9 O65A 172.2(3) . . ?
O48 V9 O57 101.4(3) . . ?
O48 V9 O56 103.6(3) . . ?
O43 V9 Nb2 38.86(15) . . ?
O43 V9 O42 78.4(2) . . ?
O43 V9 O65A 82.8(3) . . ?
O43 V9 O57 93.0(2) . . ?
O43 V9 O56 153.4(2) . . ?
O65A V9 Nb2 76.8(3) . . ?
O57 V9 Nb2 125.69(17) . . ?
O57 V9 O65A 72.8(3) . . ?
O56 V9 Nb2 125.86(16) . . ?
O56 V9 O65A 71.0(3) . . ?
O56 V9 O57 84.3(2) . . ?
O42 V8 Nb2 39.17(15) . . ?
O42 V8 O69 91.5(2) . . ?
O42 V8 O54 148.4(2) . . ?
O41 V8 Nb2 38.44(14) . . ?
O41 V8 O42 77.0(2) . . ?
O41 V8 O69 146.4(2) . . ?
O41 V8 O54 91.4(2) . . ?
O69 V8 Nb2 120.05(16) . . ?
O69 V8 O54 82.1(2) . . ?
O47 V8 Nb2 117.5(2) . . ?
O47 V8 O42 106.0(2) . . ?
O47 V8 O41 108.2(3) . . ?
O47 V8 O69 105.3(3) . . ?
O47 V8 O54 105.5(2) . . ?
O54 V8 Nb2 120.34(15) . . ?
O40 V7 Nb2 38.95(14) . . ?
O40 V7 O41 78.5(2) . . ?
O40 V7 O52 91.6(2) . . ?
O40 V7 O65 81.6(3) . . ?
O40 V7 O53 152.2(2) . . ?
O41 V7 Nb2 39.65(14) . . ?
O41 V7 O52 152.5(2) . . ?
O41 V7 O65 80.2(3) . . ?
O41 V7 O53 92.3(2) . . ?
O52 V7 Nb2 124.69(16) . . ?
O52 V7 O65 73.0(3) . . ?
O46 V7 Nb2 113.1(2) . . ?
O46 V7 O40 106.1(2) . . ?
O46 V7 O41 106.0(3) . . ?
O46 V7 O52 101.4(3) . . ?
O46 V7 O65 170.8(3) . . ?
O46 V7 O53 101.6(3) . . ?
O65 V7 Nb2 76.0(2) . . ?
O53 V7 Nb2 125.76(15) . . ?
O53 V7 O52 84.6(2) . . ?
O53 V7 O65 70.9(3) . . ?
O37 V12 V11 119.34(15) . . ?
O29 V12 O37 105.3(3) . . ?
O29 V12 O34 107.2(3) . . ?
O29 V12 O32 106.9(3) . . ?
O29 V12 O25 106.5(3) . . ?
O29 V12 V11 114.5(2) . . ?
O34 V12 O37 89.0(2) . . ?
O34 V12 O32 75.0(2) . . ?
O34 V12 O25 145.7(2) . . ?
O34 V12 V11 37.31(16) . . ?
O32 V12 O37 147.1(2) . . ?
O32 V12 O25 89.5(2) . . ?
O32 V12 V11 37.91(16) . . ?
O25 V12 O37 88.0(2) . . ?
O25 V12 V11 119.59(16) . . ?
O66 V4 Nb1 75.5(2) . . ?
O17 V4 Nb1 126.12(13) . . ?
O17 V4 O66 72.7(3) . . ?
O17 V4 O18 85.25(19) . . ?
O18 V4 Nb1 124.31(14) . . ?
O18 V4 O66 72.5(3) . . ?
O9 V4 Nb1 110.88(18) . . ?
O9 V4 O66 173.5(3) . . ?
O9 V4 O17 103.1(2) . . ?
O9 V4 O18 102.5(2) . . ?
O9 V4 O4 103.4(2) . . ?
O9 V4 O3 104.2(2) . . ?
O4 V4 Nb1 38.68(13) . . ?
O4 V4 O66 81.1(3) . . ?
O4 V4 O17 153.35(19) . . ?
O4 V4 O18 91.66(19) . . ?
O3 V4 Nb1 39.63(14) . . ?
O3 V4 O66 81.1(3) . . ?
O3 V4 O17 92.77(19) . . ?
O3 V4 O18 152.93(19) . . ?
O3 V4 O4 78.13(19) . . ?
O19 V5 Nb1 119.25(17) . . ?
O19 V5 O20 80.7(2) . . ?
O10 V5 Nb1 117.02(19) . . ?
O10 V5 O19 108.0(3) . . ?
O10 V5 O20 104.3(2) . . ?
O10 V5 O5 106.8(2) . . ?
O10 V5 O4 105.8(2) . . ?
O20 V5 Nb1 121.53(16) . . ?
O5 V5 Nb1 39.10(14) . . ?
O5 V5 O19 145.2(2) . . ?
O5 V5 O20 91.9(2) . . ?
O5 V5 O4 77.31(19) . . ?
O4 V5 Nb1 38.98(13) . . ?
O4 V5 O19 92.2(2) . . ?
O4 V5 O20 149.9(2) . . ?
O6 V1 Nb1 115.3(2) . . ?
O6 V1 O12 107.5(3) . . ?
O6 V1 O5 106.7(3) . . ?
O6 V1 O1 107.2(3) . . ?
O6 V1 O21 104.0(3) . . ?
O12 V1 Nb1 120.94(17) . . ?
O12 V1 O21 81.8(2) . . ?
O5 V1 Nb1 38.86(14) . . ?
O5 V1 O12 145.8(2) . . ?
O5 V1 O21 90.9(2) . . ?
O1 V1 Nb1 38.17(14) . . ?
O1 V1 O12 92.2(2) . . ?
O1 V1 O5 76.8(2) . . ?
O1 V1 O21 148.6(2) . . ?
O21 V1 Nb1 121.88(16) . . ?
O13 V2 Nb1 123.04(17) . . ?
O13 V2 O14 84.2(2) . . ?
O13 V2 O66A 67.7(3) . . ?
O7 V2 Nb1 114.5(2) . . ?
O7 V2 O13 102.6(3) . . ?
O7 V2 O14 99.1(2) . . ?
O7 V2 O1 103.9(2) . . ?
O7 V2 O2 107.7(3) . . ?
O7 V2 O66A 168.7(3) . . ?
O14 V2 Nb1 127.26(15) . . ?
O14 V2 O66A 74.8(3) . . ?
O1 V2 Nb1 38.95(14) . . ?
O1 V2 O13 92.5(2) . . ?
O1 V2 O14 156.9(2) . . ?
O1 V2 O66A 82.7(3) . . ?
O2 V2 Nb1 39.45(14) . . ?
O2 V2 O13 149.6(2) . . ?
O2 V2 O14 93.3(2) . . ?
O2 V2 O1 78.1(2) . . ?
O2 V2 O66A 82.3(3) . . ?
O66A V2 Nb1 76.4(2) . . ?
O15 V3 Nb1 117.37(16) . . ?
O15 V3 O16 81.4(2) . . ?
O8 V3 Nb1 118.3(2) . . ?
O8 V3 O15 108.4(3) . . ?
O8 V3 O16 105.2(2) . . ?
O8 V3 O3 107.2(2) . . ?
O8 V3 O2 107.0(2) . . ?
O16 V3 Nb1 119.99(15) . . ?
O3 V3 Nb1 39.18(14) . . ?
O3 V3 O15 144.4(2) . . ?
O3 V3 O16 91.4(2) . . ?
O3 V3 O2 76.7(2) . . ?
O2 V3 Nb1 38.44(14) . . ?
O2 V3 O15 90.9(2) . . ?
O2 V3 O16 147.7(2) . . ?
O36 V11 O24 85.5(2) . . ?
O36 V11 O32 145.8(2) . . ?
O36 V11 V12 119.84(18) . . ?
O28 V11 O36 106.3(3) . . ?
O28 V11 O24 107.1(3) . . ?
O28 V11 O34 106.7(3) . . ?
O28 V11 O32 107.4(3) . . ?
O28 V11 V12 114.5(3) . . ?
O24 V11 V12 119.50(17) . . ?
O34 V11 O36 90.4(2) . . ?
O34 V11 O24 145.6(2) . . ?
O34 V11 O32 74.9(2) . . ?
O34 V11 V12 37.42(15) . . ?
O32 V11 O24 89.7(2) . . ?
O32 V11 V12 37.70(15) . . ?
O40 V6 Nb2 38.85(14) . . ?
O40 V6 O60 150.8(3) . . ?
O40 V6 O51 91.0(2) . . ?
O60 V6 Nb2 122.1(2) . . ?
O45 V6 Nb2 119.0(3) . . ?
O45 V6 O40 106.2(3) . . ?
O45 V6 O60 102.9(4) . . ?
O45 V6 O51 108.4(3) . . ?
O45 V6 O44 110.3(3) . . ?
O51 V6 Nb2 116.83(18) . . ?
O51 V6 O60 81.1(3) . . ?
O44 V6 Nb2 38.96(16) . . ?
O44 V6 O40 77.2(2) . . ?
O44 V6 O60 91.5(3) . . ?
O44 V6 O51 141.3(2) . . ?
O43 V10 Nb2 39.23(15) . . ?
O43 V10 O58 92.3(2) . . ?
O43 V10 O59 153.9(3) . . ?
O58 V10 Nb2 119.12(17) . . ?
O58 V10 O59 80.4(3) . . ?
O49 V10 Nb2 116.3(3) . . ?
O49 V10 O43 103.4(3) . . ?
O49 V10 O58 107.2(3) . . ?
O49 V10 O59 102.7(4) . . ?
O49 V10 O44 109.2(3) . . ?
O59 V10 Nb2 124.9(2) . . ?
O44 V10 Nb2 39.15(16) . . ?
O44 V10 O43 77.8(2) . . ?
O44 V10 O58 143.5(2) . . ?
O44 V10 O59 93.3(3) . . ?
O39 V14 V13 120.00(17) . . ?
O31 V14 O39 106.4(3) . . ?
O31 V14 O35 105.6(3) . . ?
O31 V14 O27 104.8(3) . . ?
O31 V14 O33 107.5(3) . . ?
O31 V14 V13 113.2(3) . . ?
O35 V14 O39 89.3(2) . . ?
O35 V14 O27 148.7(2) . . ?
O35 V14 V13 38.29(17) . . ?
O27 V14 O39 89.0(2) . . ?
O27 V14 V13 120.10(17) . . ?
O33 V14 O39 145.4(2) . . ?
O33 V14 O35 75.2(2) . . ?
O33 V14 O27 88.9(2) . . ?
O33 V14 V13 37.01(17) . . ?
O30 V13 O38 108.4(3) . . ?
O30 V13 O26 105.7(3) . . ?
O30 V13 O35 105.3(3) . . ?
O30 V13 O33 108.6(3) . . ?
O30 V13 V14 113.7(3) . . ?
O38 V13 O26 86.5(2) . . ?
O38 V13 O35 88.9(2) . . ?
O38 V13 V14 118.21(18) . . ?
O26 V13 O35 148.5(2) . . ?
O26 V13 V14 120.94(17) . . ?
O35 V13 V14 38.07(17) . . ?
O33 V13 O38 142.3(2) . . ?
O33 V13 O26 90.2(2) . . ?
O33 V13 O35 74.9(2) . . ?
O33 V13 V14 36.88(17) . . ?
H5A N5 H5B 107.7 . . ?
C63 N5 H5A 108.8 . . ?
C63 N5 H5B 108.8 . . ?
C64 N5 H5A 108.8 . . ?
C64 N5 H5B 108.8 . . ?
C64 N5 C63 113.7(9) . . ?
N5 C63 H63A 109.5 . . ?
N5 C63 H63B 109.5 . . ?
N5 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N5 C64 H64A 109.5 . . ?
N5 C64 H64B 109.5 . . ?
N5 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N6 C74 H74D 109.5 . . ?
N6 C74 H74E 109.5 . . ?
N6 C74 H74F 109.5 . . ?
H74D C74 H74E 109.5 . . ?
H74D C74 H74F 109.5 . . ?
H74E C74 H74F 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N6A C74 H74A 109.5 . . ?
N6A C74 H74B 109.5 . . ?
N6A C74 H74C 109.5 . . ?
C73 N6A H6AA 106.1 . . ?
C73 N6A H6AB 106.1 . . ?
C74 N6A C73 124.8(17) . . ?
C74 N6A H6AA 106.1 . . ?
C74 N6A H6AB 106.1 . . ?
H6AA N6A H6AB 106.3 . . ?
N7A C67 H67A 109.5 . . ?
N7A C67 H67B 109.5 . . ?
N7A C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 N7 H7A 110.7 . . ?
C66 N7 H7B 110.7 . . ?
C66 N7 C65 105.3(18) . . ?
H7A N7 H7B 108.8 . . ?
C65 N7 H7A 110.7 . . ?
C65 N7 H7B 110.7 . . ?
N7 C65 H65A 109.5 . . ?
N7 C65 H65B 109.5 . . ?
N7 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C43 C48 C47 C46 -2.8(17) . . . . ?
C48 C43 C44 C45 1.3(16) . . . . ?
C48 C43 P8 O39 31.0(9) . . . . ?
C48 C43 P8 O58 147.4(8) . . . . ?
C48 C43 P8 O57 -91.6(9) . . . . ?
C48 C47 C46 C45 2.7(19) . . . . ?
C47 C46 C45 C44 -0.6(19) . . . . ?
C46 C45 C44 C43 -1.5(17) . . . . ?
C44 C43 C48 C47 0.8(15) . . . . ?
C44 C43 P8 O39 -150.4(8) . . . . ?
C44 C43 P8 O58 -33.9(9) . . . . ?
C44 C43 P8 O57 87.1(9) . . . . ?
C1 C6 C5 C4 2.6(19) . . . . ?
C6 C1 C2 C3 -4.0(16) . . . . ?
C6 C1 P1 O13 -33.9(9) . . . . ?
C6 C1 P1 O12 85.3(9) . . . . ?
C6 C1 P1 O27 -154.3(8) . . . . ?
C6 C5 C4 C3 -5(2) . . . . ?
C5 C4 C3 C2 2(2) . . . . ?
C4 C3 C2 C1 2.3(19) . . . . ?
C2 C1 C6 C5 1.6(17) . . . . ?
C2 C1 P1 O13 145.2(9) . . . . ?
C2 C1 P1 O12 -95.7(9) . . . . ?
C2 C1 P1 O27 24.8(10) . . . . ?
C13 C14 C15 C16 -2.9(17) . . . . ?
C14 C13 C18 C17 3.0(14) . . . . ?
C14 C13 P3 O17 -111.3(8) . . . . ?
C14 C13 P3 O16 9.7(8) . . . . ?
C14 C13 P3 O25 129.2(7) . . . . ?
C14 C15 C16 C17 3.8(19) . . . . ?
C15 C16 C17 C18 -1.3(18) . . . . ?
C16 C17 C18 C13 -2.2(17) . . . . ?
C18 C13 C14 C15 -0.6(15) . . . . ?
C18 C13 P3 O17 65.9(8) . . . . ?
C18 C13 P3 O16 -173.1(7) . . . . ?
C18 C13 P3 O25 -53.6(8) . . . . ?
C31 C32 C33 C34 -1.7(13) . . . . ?
C32 C31 C36 C35 -0.4(12) . . . . ?
C32 C31 P6 O37 42.8(7) . . . . ?
C32 C31 P6 O53 -76.7(7) . . . . ?
C32 C31 P6 O54 162.7(6) . . . . ?
C32 C33 C34 C35 2.6(14) . . . . ?
C33 C34 C35 C36 -2.5(14) . . . . ?
C34 C35 C36 C31 1.3(13) . . . . ?
C36 C31 C32 C33 0.6(12) . . . . ?
C36 C31 P6 O37 -143.1(6) . . . . ?
C36 C31 P6 O53 97.4(7) . . . . ?
C36 C31 P6 O54 -23.2(7) . . . . ?
C25 C30 C29 C28 5(2) . . . . ?
C30 C25 C26 C27 -4.9(17) . . . . ?
C30 C25 P5 O52 -29.9(9) . . . . ?
C30 C25 P5 O36 -151.0(8) . . . . ?
C30 C25 P5 O51 91.1(9) . . . . ?
C30 C29 C28 C27 -8(2) . . . . ?
C29 C28 C27 C26 5(2) . . . . ?
C28 C27 C26 C25 2.3(19) . . . . ?
C26 C25 C30 C29 1.5(18) . . . . ?
C26 C25 P5 O52 145.0(9) . . . . ?
C26 C25 P5 O36 23.9(11) . . . . ?
C26 C25 P5 O51 -94.0(10) . . . . ?
C37 C38 C39 C40 -3.6(16) . . . . ?
C38 C37 C42 C41 1.7(16) . . . . ?
C38 C37 P7 O69 -3.5(9) . . . . ?
C38 C37 P7 O38 115.2(8) . . . . ?
C38 C37 P7 O56 -125.5(8) . . . . ?
C38 C39 C40 C41 3.5(18) . . . . ?
C39 C40 C41 C42 -0.7(18) . . . . ?
C40 C41 C42 C37 -2.0(17) . . . . ?
C42 C37 C38 C39 1.0(14) . . . . ?
C42 C37 P7 O69 177.8(8) . . . . ?
C42 C37 P7 O38 -63.5(9) . . . . ?
C42 C37 P7 O56 55.8(9) . . . . ?
C7 C8 C9 C10 0.4(15) . . . . ?
C8 C7 C12 C11 -0.9(14) . . . . ?
C8 C7 P2 O15 130.8(7) . . . . ?
C8 C7 P2 O14 -109.9(7) . . . . ?
C8 C7 P2 O26 11.2(8) . . . . ?
C10 C11 C12 C7 0.3(15) . . . . ?
C11 C10 C9 C8 -1.0(16) . . . . ?
C12 C7 C8 C9 0.6(13) . . . . ?
C12 C7 P2 O15 -55.6(8) . . . . ?
C12 C7 P2 O14 63.8(8) . . . . ?
C12 C7 P2 O26 -175.1(7) . . . . ?
C9 C10 C11 C12 0.7(17) . . . . ?
C19 C24 C23 C22 -6(2) . . . . ?
C19 C20 C21 C22 3(2) . . . . ?
C24 C19 C20 C21 -6.5(19) . . . . ?
C24 C19 P4 O19 -171.1(9) . . . . ?
C24 C19 P4 O18 -50.2(10) . . . . ?
C24 C19 P4 O24 71.2(10) . . . . ?
C24 C23 C22 C21 2(3) . . . . ?
C23 C22 C21 C20 -1(3) . . . . ?
C20 C19 C24 C23 7.9(18) . . . . ?
C20 C19 P4 O19 -1.9(12) . . . . ?
C20 C19 P4 O18 118.9(11) . . . . ?
C20 C19 P4 O24 -119.7(11) . . . . ?
C50 C49A O64 Nb2 -172.6(5) . . . . ?
C50 C49A O65A V9 174.1(9) . . . . ?
C50 C49 O64 Nb2 174.0(5) . . . . ?
C50 C49 O65 V7 -176.0(10) . . . . ?
C53 C52A C51A C50 4(2) . . . . ?
C53 C54A O63 Nb1 179.6(5) . . . . ?
C53 C54A O66A V2 -177.6(10) . . . . ?
C53 C52 C51 C50 -2(2) . . . . ?
C53 C54 O66 V4 -179.2(10) . . . . ?
C53 C54 O63 Nb1 -177.9(5) . . . . ?
C52A C53 C54A O63 26(2) . . . . ?
C52A C53 C54A O66A -158.0(18) . . . . ?
C52A C53 O67A C50 -25.4(13) . . . . ?
C51A C50 C49A O64 -29(2) . . . . ?
C51A C50 C49A O65A 157.4(17) . . . . ?
C51A C50 O67A C53 28.6(13) . . . . ?
C54A C53 C52A C51A 163.5(15) . . . . ?
C54A C53 O67A C50 176.2(9) . . . . ?
C49A C50 C51A C52A -166.0(13) . . . . ?
C49A C50 O67A C53 -178.4(9) . . . . ?
N7A C66 N7 C65 143.4(16) . . . . ?
C52 C53 C54 O66 -174(2) . . . . ?
C52 C53 C54 O63 9(3) . . . . ?
C52 C53 O67 C50 -1.6(15) . . . . ?
C51 C50 C49 O64 -5(3) . . . . ?
C51 C50 C49 O65 178(2) . . . . ?
C51 C50 O67 C53 0.0(16) . . . . ?
C54 C53 C52 C51 177.0(15) . . . . ?
C54 C53 O67 C50 -178.1(9) . . . . ?
C49 C50 C51 C52 -178.9(16) . . . . ?
C49 C50 O67 C53 180.0(9) . . . . ?
O67A C50 C51A C52A -23.1(18) . . . . ?
O67A C50 C49A O64 -174.1(10) . . . . ?
O67A C50 C49A O65A 12.6(18) . . . . ?
O67A C53 C52A C51A 16.0(17) . . . . ?
O67A C53 C54A O63 173.9(10) . . . . ?
O67A C53 C54A O66A -9.7(19) . . . . ?
O66 C54 O63 Nb1 5(2) . . . . ?
O64 C49A O65A V9 2(2) . . . . ?
O64 C49 O65 V7 7(2) . . . . ?
O65 C49 O64 Nb2 -8(2) . . . . ?
O67 C50 C51 C52 1(2) . . . . ?
O67 C50 C49 O64 175.6(10) . . . . ?
O67 C50 C49 O65 -2.2(19) . . . . ?
O67 C53 C52 C51 2.2(19) . . . . ?
O67 C53 C54 O66 1.3(19) . . . . ?
O67 C53 C54 O63 -175.7(10) . . . . ?
O65A C49A O64 Nb2 1(2) . . . . ?
O63 C54A O66A V2 -2(2) . . . . ?
O63 C54 O66 V4 -3(2) . . . . ?
O66A C54A O63 Nb1 3(2) . . . . ?
P8 C43 C48 C47 179.5(8) . . . . ?
P8 C43 C44 C45 -177.4(9) . . . . ?
P7 C37 C38 C39 -177.7(8) . . . . ?
P7 C37 C42 C41 -179.5(9) . . . . ?
P2 C7 C8 C9 174.1(7) . . . . ?
P2 C7 C12 C11 -174.8(8) . . . . ?
P5 C25 C30 C29 176.6(10) . . . . ?
P5 C25 C26 C27 -179.9(9) . . . . ?
P6 C31 C32 C33 174.8(7) . . . . ?
P6 C31 C36 C35 -174.5(6) . . . . ?
P1 C1 C6 C5 -179.3(9) . . . . ?
P1 C1 C2 C3 177.0(9) . . . . ?
P4 C19 C24 C23 178.5(11) . . . . ?
P4 C19 C20 C21 -176.3(11) . . . . ?
P3 C13 C14 C15 176.7(8) . . . . ?
P3 C13 C18 C17 -174.3(8) . . . . ?
V9 O57 P8 C43 -131.3(5) . . . . ?
V9 O57 P8 O39 109.9(5) . . . . ?
V9 O57 P8 O58 -13.6(6) . . . . ?
V9 O56 P7 C37 123.7(6) . . . . ?
V9 O56 P7 O69 4.5(6) . . . . ?
V9 O56 P7 O38 -120.4(5) . . . . ?
V8 O69 P7 C37 -102.6(6) . . . . ?
V8 O69 P7 O38 140.8(5) . . . . ?
V8 O69 P7 O56 15.0(7) . . . . ?
V8 O54 P6 C31 92.6(5) . . . . ?
V8 O54 P6 O37 -149.0(4) . . . . ?
V8 O54 P6 O53 -23.9(5) . . . . ?
V7 O52 P5 C25 136.4(5) . . . . ?
V7 O52 P5 O36 -106.7(5) . . . . ?
V7 O52 P5 O51 17.8(6) . . . . ?
V7 O53 P6 C31 -112.6(5) . . . . ?
V7 O53 P6 O37 130.1(4) . . . . ?
V7 O53 P6 O54 5.6(6) . . . . ?
V12 O37 P6 C31 -92.3(5) . . . . ?
V12 O37 P6 O53 23.6(6) . . . . ?
V12 O37 P6 O54 149.1(4) . . . . ?
V12 O25 P3 C13 90.5(6) . . . . ?
V12 O25 P3 O17 -25.1(6) . . . . ?
V12 O25 P3 O16 -150.9(5) . . . . ?
V4 O17 P3 C13 122.4(5) . . . . ?
V4 O17 P3 O16 3.8(5) . . . . ?
V4 O17 P3 O25 -120.8(4) . . . . ?
V4 O18 P4 C19 -130.9(5) . . . . ?
V4 O18 P4 O19 -12.7(6) . . . . ?
V4 O18 P4 O24 111.3(5) . . . . ?
V5 O19 P4 C19 99.7(6) . . . . ?
V5 O19 P4 O18 -16.6(7) . . . . ?
V5 O19 P4 O24 -143.1(5) . . . . ?
V5 O20 S1 O22 -52.6(5) . . . . ?
V5 O20 S1 O23 -176.5(4) . . . . ?
V5 O20 S1 O21 65.9(5) . . . . ?
V1 O12 P1 C1 -113.2(6) . . . . ?
V1 O12 P1 O13 0.9(7) . . . . ?
V1 O12 P1 O27 128.4(5) . . . . ?
V1 O21 S1 O22 56.2(5) . . . . ?
V1 O21 S1 O23 -178.8(5) . . . . ?
V1 O21 S1 O20 -62.0(5) . . . . ?
V2 O13 P1 C1 121.1(6) . . . . ?
V2 O13 P1 O12 4.8(7) . . . . ?
V2 O13 P1 O27 -121.7(5) . . . . ?
V2 O14 P2 C7 -129.6(5) . . . . ?
V2 O14 P2 O15 -12.9(6) . . . . ?
V2 O14 P2 O26 112.5(5) . . . . ?
V3 O15 P2 C7 93.4(6) . . . . ?
V3 O15 P2 O14 -22.1(6) . . . . ?
V3 O15 P2 O26 -148.7(5) . . . . ?
V3 O16 P3 C13 -97.2(5) . . . . ?
V3 O16 P3 O17 19.6(6) . . . . ?
V3 O16 P3 O25 145.0(4) . . . . ?
V11 O36 P5 C25 78.3(6) . . . . ?
V11 O36 P5 O52 -38.6(6) . . . . ?
V11 O36 P5 O51 -164.5(5) . . . . ?
V11 O24 P4 C19 -81.5(6) . . . . ?
V11 O24 P4 O19 160.9(5) . . . . ?
V11 O24 P4 O18 34.8(6) . . . . ?
V6 O60 S2 O61 97.2(11) . . . . ?
V6 O60 S2 O62 -156.3(9) . . . . ?
V6 O60 S2 O59 -25.6(10) . . . . ?
V6 O51 P5 C25 -98.4(6) . . . . ?
V6 O51 P5 O52 19.1(7) . . . . ?
V6 O51 P5 O36 145.6(5) . . . . ?
V10 O58 P8 C43 100.9(6) . . . . ?
V10 O58 P8 O39 -143.4(5) . . . . ?
V10 O58 P8 O57 -17.2(6) . . . . ?
V10 O59 S2 O61 -106.5(12) . . . . ?
V10 O59 S2 O60 19.4(12) . . . . ?
V10 O59 S2 O62 149.4(10) . . . . ?
V14 O39 P8 C43 -86.1(6) . . . . ?
V14 O39 P8 O58 158.3(5) . . . . ?
V14 O39 P8 O57 32.8(6) . . . . ?
V14 O27 P1 C1 75.3(6) . . . . ?
V14 O27 P1 O13 -39.5(5) . . . . ?
V14 O27 P1 O12 -166.5(4) . . . . ?
V13 O38 P7 C37 84.0(6) . . . . ?
V13 O38 P7 O69 -158.2(5) . . . . ?
V13 O38 P7 O56 -31.5(7) . . . . ?
V13 O26 P2 C7 -93.4(6) . . . . ?
V13 O26 P2 O15 148.9(5) . . . . ?
V13 O26 P2 O14 23.1(6) . . . . ?
C67 N7A C66 N7 130.1(18) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT043_1_a                 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     293.54 Check 
RESPONSE: This alert occurs because of a severe disorder of solvent molecules. 
The total number of solvent molecules was established by elemental analyses 
and thermogravimetry analysis. 
;
# start Validation Reply Form
_vrf_PLAT602_1_a                 
;
PROBLEM: Solvent Accessible VOID(S) in the Unit Cell ....          ! Check 
RESPONSE: This alert occurs because of a severe disorder of solvent molecules. 
The total number of solvent molecules was established by elemental analyses 
and thermogravimetry analysis. 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2429483'
loop_
_audit_author_name
_audit_author_address
'Renbo Fang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2025-03-12 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_audit_creation_date             2025-03-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C55 H44 N Nb2 O66 P8 S2 V14, 4(C2 H8 N), 2(C2 H7 N), C2.1 H6.3 N, C3 H7 N O, C H3 O, C H4 O'
_chemical_formula_sum            'C80 H152 N11 Nb2 O70 P8 S2 V14'
_chemical_formula_weight         3598.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.0624(3)
_cell_length_b                   25.9485(4)
_cell_length_c                   29.2392(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.2780(10)
_cell_angle_gamma                90
_cell_volume                     13704.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32956
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      31.2170
_cell_measurement_theta_min      3.2160
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.731
_exptl_absorpt_coefficient_mu    1.287
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7300
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            72059
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.217
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku (Mo) X-ray Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19236
_reflns_number_total             23827
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.140a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.140a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.140a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         3.548
_refine_diff_density_min         -2.759
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1617
_refine_ls_number_reflns         23827
_refine_ls_number_restraints     6343
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0842
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1561P)²+125.9220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2470
_refine_ls_wR_factor_ref         0.2638
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 P4, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 V4, O5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.05
 V4, O17
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.05
 V4, O18
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.05
 V7, O40
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.05
 V7, O52
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.02
 V7, O53
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.05
3. Uiso/Uaniso restraints and constraints
O61 \\sim O65 \\sim O66 \\sim O53 \\sim O17 \\sim O11 \\sim O34 \\sim O42 \\sim
O43 \\sim O37 \\sim O40 \\sim O15 \\sim O38 \\sim O21 \\sim O46 \\sim O50 \\sim
O19 \\sim O6 \\sim O36 \\sim O48 \\sim O39 \\sim O22 \\sim O28 \\sim O20 \\sim
O30 \\sim O65A \\sim O66A \\sim O32 \\sim O23 \\sim O14 \\sim O31 \\sim O24
\\sim O63 \\sim O18 \\sim O52 \\sim O10 \\sim O45 \\sim O55 \\sim O47 \\sim O9
\\sim O60 \\sim O56 \\sim O49 \\sim O33 \\sim O12 \\sim O29 \\sim O44 \\sim O26
\\sim O1 \\sim O58 \\sim O4 \\sim O8 \\sim O62 \\sim O54 \\sim O35 \\sim O5
\\sim O13 \\sim O16 \\sim O64 \\sim O3 \\sim O7 \\sim O2 \\sim O51 \\sim O59
\\sim O25 \\sim O57 \\sim O41 \\sim O27 \\sim O68 \\sim O69 \\sim O67 \\sim V1
\\sim V5 \\sim V4 \\sim V3 \\sim V2 \\sim V7 \\sim V8 \\sim V12 \\sim V9 \\sim
V11 \\sim V6 \\sim V13 \\sim V10 \\sim V14 \\sim Nb1 \\sim Nb2 \\sim P3 \\sim
P4 \\sim P6 \\sim P5 \\sim P1 \\sim P2 \\sim P8 \\sim P7 \\sim C7 \\sim C12
\\sim C11 \\sim C10 \\sim C9 \\sim C8 \\sim C38 \\sim C37 \\sim C42 \\sim C41
\\sim C40 \\sim C39 \\sim C36 \\sim C35 \\sim C34 \\sim C33 \\sim C32 \\sim C31
\\sim C47 \\sim C46 \\sim C45 \\sim C44 \\sim C43 \\sim C48 \\sim C2 \\sim C1
\\sim C6 \\sim C5 \\sim C4 \\sim C3 \\sim C15 \\sim C16 \\sim C17 \\sim C18
\\sim C13 \\sim C14 \\sim C27 \\sim C26 \\sim C25 \\sim C30 \\sim C29 \\sim C28
\\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C57 \\sim C56
\\sim C54 \\sim C52 \\sim C77 \\sim C66 \\sim C76 \\sim C69 \\sim C67 \\sim C68
\\sim C62 \\sim C65 \\sim C72 \\sim C73 \\sim C58 \\sim C59 \\sim C53A \\sim
C51A \\sim C55A \\sim C57A \\sim C56A \\sim C55 \\sim C51 \\sim C63 \\sim C64
\\sim C53 \\sim C70 \\sim C75 \\sim C74 \\sim C60 \\sim C71 \\sim C61 \\sim C86
\\sim N1 \\sim N2 \\sim N8 \\sim N9 \\sim N7 \\sim N6 \\sim N1A \\sim N5 \\sim
N3 \\sim N4: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
V7 \\sim O40: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
V7 \\sim O52: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.04 within 2A
V7 \\sim O53: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
V4 \\sim O5: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 2A
V4 \\sim O17: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
V4 \\sim O18: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Uanis(N6) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: C57(0.5) C56(0.5) C62(0.6) H62A(0.6) H62B(0.6) H62C(0.6) C65(0.5)
 H65A(0.5) H65B(0.5) H65C(0.5) C53A(0.5) H53A(0.5) C51A(0.5) H51A(0.5)
 C55A(0.5) H55A(0.5) C57A(0.5) C56A(0.5) C55(0.5) H55(0.5) C51(0.5) H51(0.5)
 C63(0.5) H63A(0.5) H63B(0.5) H63C(0.5) C64(0.5) H64A(0.5) H64B(0.5) H64C(0.5)
 N1(0.5) N1A(0.5) C53(0.5) H53(0.5) O65(0.5) O66(0.5) O65A(0.5) O66A(0.5)
5.a Riding coordinates:
 N8(H8A)
5.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), N2(H2A,H2B), N9(H9A,H9B), N5(H5A,H5B), N3(H3A,H3B), N4(H4A,H4B)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C10(H10), C9(H9), C8(H8), C38(H38), C42(H42), C41(H41),
 C40(H40), C39(H39), C36(H36), C35(H35), C34(H34), C33(H33), C32(H32), C47(H47),
  C46(H46), C45(H45), C44(H44), C48(H48), C2(H2), C6(H6), C5(H5), C4(H4),
 C3(H3), C15(H15), C16(H16), C17(H17), C18(H18), C14(H14), C27(H27), C26(H26),
 C30(H30), C29(H29), C28(H28), C21(H21), C22(H22), C23(H23), C24(H24),
 C53A(H53A), C51A(H51A), C55A(H55A), C55(H55), C51(H51), C53(H53), C60(H60)
5.d Fitted hexagon refined as free rotating group:
 C7(C12,C11,C10,C9,C8), C38(C37,C42,C41,C40,C39), C36(C35,C34,C33,C32,C31),
 C47(C46,C45,C44,C43,C48), C2(C1,C6,C5,C4,C3), C15(C16,C17,C18,C13,C14),
 C27(C26,C25,C30,C29,C28), C19(C20,C21,C22,C23,C24)
5.e X=CH2 refined with riding coordinates:
 C72(H72A,H72B)
5.f Idealised Me refined as rotating group:
 C77(H77A,H77B,H77C), C66(H66A,H66B,H66C), C76(H76A,H76B,H76C), C69(H69A,H69B,
 H69C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C62(H62A,H62B,H62C), C65(H65A,
 H65B,H65C), C73(H73A,H73B,H73C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C),
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C70(H70A,H70B,H70C), C75(H75A,H75B,
 H75C), C74(H74A,H74B,H74C), C71(H71A,H71B,H71C), C61(H61A,H61B,H61C), C86(H86A,
 H86B,H86C)
5.g Idealised tetrahedral OH refined as rotating group:
 O67(H67)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C7 C 0.2888(3) 0.1260(2) 0.1026(2) 0.0430(15) Uani 1 1 d G U . . .
C12 C 0.3074(3) 0.1113(3) 0.0584(2) 0.0519(16) Uani 1 1 d G U . . .
H12 H 0.347274 0.127787 0.043133 0.062 Uiso 1 1 calc R U . . .
C11 C 0.2676(4) 0.0726(3) 0.03645(19) 0.062(2) Uani 1 1 d G U . . .
H11 H 0.280352 0.062569 0.006247 0.075 Uiso 1 1 calc R U . . .
C10 C 0.2093(4) 0.0486(2) 0.0587(2) 0.063(2) Uani 1 1 d G U . . .
H10 H 0.182089 0.022079 0.043754 0.076 Uiso 1 1 calc R U . . .
C9 C 0.1906(3) 0.0632(3) 0.1029(2) 0.062(2) Uani 1 1 d G U . . .
H9 H 0.150747 0.046808 0.118147 0.075 Uiso 1 1 calc R U . . .
C8 C 0.2304(4) 0.1020(3) 0.12483(18) 0.0510(16) Uani 1 1 d G U . . .
H8 H 0.217669 0.112026 0.155033 0.061 Uiso 1 1 calc R U . . .
C38 C 0.2416(3) 0.0857(2) 0.3540(2) 0.0486(15) Uani 1 1 d G U . . .
H38 H 0.291522 0.080432 0.363380 0.058 Uiso 1 1 calc R U . . .
C37 C 0.2214(3) 0.1313(2) 0.3324(2) 0.0421(15) Uani 1 1 d G U . . .
C42 C 0.1484(3) 0.1389(2) 0.3187(2) 0.0522(16) Uani 1 1 d G U . . .
H42 H 0.134580 0.170089 0.303883 0.063 Uiso 1 1 calc R U . . .
C41 C 0.0957(3) 0.1010(3) 0.3267(3) 0.061(2) Uani 1 1 d G U . . .
H41 H 0.045803 0.106255 0.317327 0.073 Uiso 1 1 calc R U . . .
C40 C 0.1159(3) 0.0554(2) 0.3483(3) 0.0586(19) Uani 1 1 d G U . . .
H40 H 0.079884 0.029510 0.353798 0.070 Uiso 1 1 calc R U . . .
C39 C 0.1889(4) 0.0478(2) 0.3620(2) 0.0591(19) Uani 1 1 d G U . . .
H39 H 0.202743 0.016597 0.376825 0.071 Uiso 1 1 calc R U . . .
C36 C 0.5638(2) 0.0542(2) 0.4082(2) 0.0378(14) Uani 1 1 d G U . . .
H36 H 0.518388 0.070700 0.415581 0.045 Uiso 1 1 calc R U . . .
C35 C 0.5850(3) 0.0097(2) 0.43124(19) 0.0455(17) Uani 1 1 d G U . . .
H35 H 0.554163 -0.004210 0.454377 0.055 Uiso 1 1 calc R U . . .
C34 C 0.6514(3) -0.01437(19) 0.4204(2) 0.0456(17) Uani 1 1 d G U . . .
H34 H 0.665907 -0.044783 0.436184 0.055 Uiso 1 1 calc R U . . .
C33 C 0.6965(3) 0.0060(2) 0.3866(2) 0.0444(17) Uani 1 1 d G U . . .
H33 H 0.741877 -0.010446 0.379195 0.053 Uiso 1 1 calc R U . . .
C32 C 0.6753(3) 0.0505(2) 0.36354(18) 0.0390(14) Uani 1 1 d G U . . .
H32 H 0.706104 0.064464 0.340399 0.047 Uiso 1 1 calc R U . . .
C31 C 0.6089(3) 0.07463(17) 0.37434(18) 0.0331(13) Uani 1 1 d G U . . .
C47 C 0.0686(3) 0.4624(3) 0.3143(2) 0.069(2) Uani 1 1 d G U . . .
H47 H 0.028890 0.465391 0.293038 0.083 Uiso 1 1 calc R U . . .
C46 C 0.0668(4) 0.4900(3) 0.3551(3) 0.067(2) Uani 1 1 d G U . . .
H46 H 0.025994 0.511809 0.361619 0.081 Uiso 1 1 calc R U . . .
C45 C 0.1249(4) 0.4857(3) 0.3862(2) 0.073(2) Uani 1 1 d G U . . .
H45 H 0.123686 0.504498 0.414072 0.088 Uiso 1 1 calc R U . . .
C44 C 0.1846(3) 0.4537(3) 0.3766(2) 0.0627(17) Uani 1 1 d G U . . .
H44 H 0.224276 0.450768 0.397944 0.075 Uiso 1 1 calc R U . . .
C43 C 0.1863(3) 0.4262(3) 0.3359(2) 0.0503(16) Uani 1 1 d G U . . .
C48 C 0.1283(4) 0.4305(3) 0.3048(2) 0.0612(17) Uani 1 1 d G U . . .
H48 H 0.129482 0.411660 0.276910 0.073 Uiso 1 1 calc R U . . .
C2 C 0.1841(4) 0.4473(3) 0.1218(2) 0.0619(17) Uani 1 1 d G U . . .
H2 H 0.196193 0.455753 0.152556 0.074 Uiso 1 1 calc R U . . .
C1 C 0.2253(3) 0.4105(3) 0.0986(2) 0.0530(16) Uani 1 1 d G U . . .
C6 C 0.2076(4) 0.3981(3) 0.0536(2) 0.0615(17) Uani 1 1 d G U . . .
H6 H 0.235727 0.372921 0.037722 0.074 Uiso 1 1 calc R U . . .
C5 C 0.1489(4) 0.4227(3) 0.0318(2) 0.079(2) Uani 1 1 d G U . . .
H5 H 0.136828 0.414245 0.000994 0.094 Uiso 1 1 calc R U . . .
C4 C 0.1078(4) 0.4595(3) 0.0550(3) 0.080(2) Uani 1 1 d G U . . .
H4 H 0.067610 0.476323 0.040046 0.096 Uiso 1 1 calc R U . . .
C3 C 0.1254(4) 0.4719(3) 0.1000(3) 0.076(2) Uani 1 1 d G U . . .
H3 H 0.097292 0.497078 0.115827 0.091 Uiso 1 1 calc R U . . .
C15 C 0.6573(4) 0.0036(2) 0.0799(2) 0.064(2) Uani 1 1 d G U . . .
H15 H 0.631183 -0.013914 0.056293 0.077 Uiso 1 1 calc R U . . .
C16 C 0.7237(4) -0.0163(2) 0.0964(3) 0.061(2) Uani 1 1 d G U . . .
H16 H 0.742908 -0.047422 0.084143 0.073 Uiso 1 1 calc R U . . .
C17 C 0.7620(3) 0.0093(3) 0.1310(3) 0.061(2) Uani 1 1 d G U . . .
H17 H 0.807318 -0.004302 0.142277 0.073 Uiso 1 1 calc R U . . .
C18 C 0.7339(3) 0.0548(2) 0.1490(2) 0.0525(16) Uani 1 1 d G U . . .
H18 H 0.760005 0.072327 0.172561 0.063 Uiso 1 1 calc R U . . .
C13 C 0.6675(3) 0.0747(2) 0.1324(2) 0.0399(14) Uani 1 1 d G U . . .
C14 C 0.6292(3) 0.0491(2) 0.0979(2) 0.0502(16) Uani 1 1 d G U . . .
H14 H 0.583869 0.062717 0.086578 0.060 Uiso 1 1 calc R U . . .
C27 C 0.9224(4) 0.3797(3) 0.3756(3) 0.080(2) Uani 1 1 d G U . . .
H27 H 0.956773 0.397206 0.356593 0.096 Uiso 1 1 calc R U . . .
C26 C 0.8547(4) 0.3637(3) 0.3578(2) 0.0664(18) Uani 1 1 d G U . . .
H26 H 0.842805 0.370293 0.326623 0.080 Uiso 1 1 calc R U . . .
C25 C 0.8044(3) 0.3381(3) 0.3855(2) 0.0539(16) Uani 1 1 d G U . . .
C30 C 0.8218(4) 0.3285(3) 0.4311(2) 0.0610(17) Uani 1 1 d G U . . .
H30 H 0.787478 0.311026 0.450068 0.073 Uiso 1 1 calc R U . . .
C29 C 0.8895(4) 0.3445(3) 0.4489(2) 0.077(2) Uani 1 1 d G U . . .
H29 H 0.901445 0.337938 0.480038 0.093 Uiso 1 1 calc R U . . .
C28 C 0.9398(3) 0.3701(4) 0.4211(3) 0.080(2) Uani 1 1 d G U . . .
H28 H 0.986093 0.381028 0.433301 0.096 Uiso 1 1 calc R U . . .
C19 C 0.8636(3) 0.3332(3) 0.1612(3) 0.0635(17) Uani 1 1 d G U . . .
C20 C 0.9172(5) 0.2961(3) 0.1703(4) 0.0791(19) Uani 1 1 d G U . . .
H20A H 0.912273 0.286177 0.202852 0.095 Uiso 1 1 calc R U . . .
H20B H 0.904574 0.265265 0.151913 0.095 Uiso 1 1 calc R U . . .
C21 C 0.9915(4) 0.3070(3) 0.1627(4) 0.097(3) Uani 1 1 d G U . . .
H21 H 1.028091 0.281646 0.168920 0.116 Uiso 1 1 calc R U . . .
C22 C 1.0122(3) 0.3550(4) 0.1461(4) 0.090(2) Uani 1 1 d G U . . .
H22 H 1.062911 0.362501 0.140860 0.108 Uiso 1 1 calc R U . . .
C23 C 0.9586(5) 0.3922(3) 0.1370(4) 0.094(2) Uani 1 1 d G U . . .
H23 H 0.972701 0.424977 0.125585 0.112 Uiso 1 1 calc R U . . .
C24 C 0.8843(4) 0.3812(3) 0.1446(3) 0.0738(18) Uani 1 1 d G U . . .
H24 H 0.847669 0.406599 0.138370 0.089 Uiso 1 1 calc R U . . .
C57 C 0.5503(9) 0.2815(6) 0.1632(6) 0.0330(12) Uani 0.5 1 d . U P A 1
C56 C 0.5077(9) 0.2811(6) 0.3302(6) 0.0332(12) Uani 0.5 1 d . U P A 1
C54 C 0.5028(5) 0.2800(4) 0.2041(3) 0.0402(12) Uani 1 1 d . U . . .
C52 C 0.4827(5) 0.2814(4) 0.2836(3) 0.0386(12) Uani 1 1 d . U . . .
C77 C 0.1471(7) 0.1873(5) 0.0343(5) 0.070(3) Uani 1 1 d . U . . .
H77A H 0.182418 0.169941 0.014153 0.105 Uiso 1 1 calc R U . . .
H77B H 0.100087 0.192238 0.018083 0.105 Uiso 1 1 calc R U . . .
H77C H 0.138960 0.166166 0.061601 0.105 Uiso 1 1 calc R U . . .
C66 C 0.1323(7) 0.2668(6) 0.0820(5) 0.075(3) Uani 1 1 d . U . . .
H66A H 0.083569 0.274466 0.068757 0.113 Uiso 1 1 calc R U . . .
H66B H 0.157261 0.299046 0.090133 0.113 Uiso 1 1 calc R U . . .
H66C H 0.126114 0.245640 0.109511 0.113 Uiso 1 1 calc R U . . .
C76 C 0.0960(7) 0.0657(5) 0.4666(4) 0.064(3) Uani 1 1 d . U . . .
H76A H 0.076487 0.046639 0.440263 0.095 Uiso 1 1 calc R U . . .
H76B H 0.136068 0.088498 0.456596 0.095 Uiso 1 1 calc R U . . .
H76C H 0.056312 0.086422 0.480125 0.095 Uiso 1 1 calc R U . . .
C69 C 0.1908(6) 0.0023(5) 0.4872(4) 0.060(3) Uani 1 1 d . U . . .
H69A H 0.181383 -0.018282 0.459638 0.090 Uiso 1 1 calc R U . . .
H69B H 0.204859 -0.020587 0.512444 0.090 Uiso 1 1 calc R U . . .
H69C H 0.231056 0.026669 0.481298 0.090 Uiso 1 1 calc R U . . .
C67 C 0.2502(7) 0.1642(5) 0.4744(4) 0.064(3) Uani 1 1 d . U . . .
H67A H 0.217312 0.184677 0.454841 0.096 Uiso 1 1 calc R U . . .
H67B H 0.221534 0.148828 0.499313 0.096 Uiso 1 1 calc R U . . .
H67C H 0.273213 0.136851 0.456300 0.096 Uiso 1 1 calc R U . . .
C68 C 0.3567(8) 0.1736(5) 0.5277(4) 0.068(3) Uani 1 1 d . U . . .
H68A H 0.377463 0.141963 0.514741 0.103 Uiso 1 1 calc R U . . .
H68B H 0.327819 0.165166 0.554980 0.103 Uiso 1 1 calc R U . . .
H68C H 0.397084 0.197085 0.536149 0.103 Uiso 1 1 calc R U . . .
C62 C 0.8671(9) 0.1314(6) 0.3578(5) 0.045(3) Uani 0.6 1 d . U P . .
H62A H 0.866034 0.093691 0.359042 0.067 Uiso 0.6 1 calc R U P . .
H62B H 0.911908 0.142706 0.341848 0.067 Uiso 0.6 1 calc R U P . .
H62C H 0.823326 0.143924 0.341243 0.067 Uiso 0.6 1 calc R U P . .
C65 C 0.7960(9) 0.1336(7) 0.4273(6) 0.037(3) Uani 0.5 1 d . U P . .
H65A H 0.753181 0.148024 0.411076 0.055 Uiso 0.5 1 calc R U P . .
H65B H 0.795265 0.144933 0.459288 0.055 Uiso 0.5 1 calc R U P . .
H65C H 0.794049 0.095929 0.426061 0.055 Uiso 0.5 1 calc R U P . .
C72 C 0.6030(8) 0.3922(6) 0.2520(6) 0.081(2) Uani 1 1 d . U . . .
H72A H 0.605094 0.391563 0.219590 0.098 Uiso 1 1 calc R U . . .
H72B H 0.563017 0.376083 0.267449 0.098 Uiso 1 1 calc R U . . .
C73 C 0.7171(10) 0.4405(7) 0.2500(6) 0.101(3) Uani 1 1 d . U . . .
H73A H 0.731721 0.421454 0.222576 0.151 Uiso 1 1 calc R U . . .
H73B H 0.758638 0.441408 0.271703 0.151 Uiso 1 1 calc R U . . .
H73C H 0.703183 0.475717 0.241619 0.151 Uiso 1 1 calc R U . . .
C58 C 0.8938(11) 0.1336(8) 0.1712(7) 0.121(4) Uani 1 1 d . U . . .
H58A H 0.900267 0.155688 0.144359 0.181 Uiso 1 1 calc R U . . .
H58B H 0.849336 0.144292 0.187835 0.181 Uiso 1 1 calc R U . . .
H58C H 0.888402 0.097693 0.161438 0.181 Uiso 1 1 calc R U . . .
C59 C 1.0254(13) 0.1263(10) 0.1759(9) 0.151(5) Uani 1 1 d . U . . .
H59A H 1.021404 0.092879 0.160510 0.227 Uiso 1 1 calc R U . . .
H59B H 1.065745 0.125184 0.198372 0.227 Uiso 1 1 calc R U . . .
H59C H 1.035618 0.153189 0.153208 0.227 Uiso 1 1 calc R U . . .
C53A C 0.4547(10) 0.2823(7) 0.2398(6) 0.0385(14) Uani 0.5 1 d . U P A 2
H53A H 0.402824 0.284510 0.234536 0.046 Uiso 0.5 1 calc R U P A 2
C51A C 0.5571(10) 0.2636(7) 0.2903(6) 0.0384(12) Uani 0.5 1 d . U P A 2
H51A H 0.574311 0.257867 0.320594 0.046 Uiso 0.5 1 calc R U P A 2
C55A C 0.5768(10) 0.2620(7) 0.2132(6) 0.0393(13) Uani 0.5 1 d . U P A 2
H55A H 0.607952 0.255000 0.187855 0.047 Uiso 0.5 1 calc R U P A 2
C57A C 0.4800(9) 0.2881(7) 0.1574(6) 0.0354(12) Uani 0.5 1 d . U P A 2
C56A C 0.4398(10) 0.2889(7) 0.3238(6) 0.0374(12) Uani 0.5 1 d . U P A 2
C55 C 0.4264(9) 0.2967(7) 0.1972(6) 0.0374(13) Uani 0.5 1 d . U P A 1
H55 H 0.409459 0.304014 0.167113 0.045 Uiso 0.5 1 calc R U P A 1
C51 C 0.4075(9) 0.2961(7) 0.2736(6) 0.0374(12) Uani 0.5 1 d . U P A 1
H51 H 0.375671 0.302004 0.298812 0.045 Uiso 0.5 1 calc R U P A 1
C63 C 0.8650(10) 0.2094(6) 0.4036(6) 0.036(3) Uani 0.5 1 d . U P . .
H63A H 0.908164 0.222470 0.387112 0.054 Uiso 0.5 1 calc R U P . .
H63B H 0.865640 0.222768 0.435001 0.054 Uiso 0.5 1 calc R U P . .
H63C H 0.819620 0.220794 0.388126 0.054 Uiso 0.5 1 calc R U P . .
C64 C 0.9288(9) 0.1345(5) 0.4330(5) 0.031(3) Uani 0.5 1 d . U P . .
H64A H 0.928254 0.096744 0.434200 0.046 Uiso 0.5 1 calc R U P . .
H64B H 0.923808 0.148418 0.463937 0.046 Uiso 0.5 1 calc R U P . .
H64C H 0.975557 0.146217 0.419709 0.046 Uiso 0.5 1 calc R U P . .
N1 N 0.3793(8) 0.3020(6) 0.2324(5) 0.0375(12) Uani 0.5 1 d . U P A 1
N2 N 0.1775(5) 0.2383(4) 0.0482(3) 0.0545(18) Uani 1 1 d . U . . .
H2A H 0.223564 0.233468 0.060099 0.065 Uiso 1 1 calc R U . . .
H2B H 0.182234 0.258147 0.022704 0.065 Uiso 1 1 calc R U . . .
N8 N 0.1234(5) 0.0308(3) 0.4994(3) 0.052(2) Uani 1 1 d . U . . .
H8A H 0.127373 0.045198 0.526543 0.063 Uiso 1 1 d R U . . .
N9 N 0.3092(5) 0.1983(3) 0.4941(3) 0.0474(16) Uani 1 1 d . U . . .
H9A H 0.337816 0.210167 0.470863 0.057 Uiso 1 1 calc R U . . .
H9B H 0.287156 0.226013 0.507381 0.057 Uiso 1 1 calc R U . . .
N7 N 0.8672(5) 0.1524(3) 0.4047(3) 0.055(2) Uani 1 1 d . U . . .
N6 N 0.9547(11) 0.1381(8) 0.1995(7) 0.132(4) Uani 1 1 d . U . . .
N1A N 0.6040(8) 0.2547(6) 0.2548(5) 0.0402(12) Uani 0.5 1 d . U P A 2
C53 C 0.5282(10) 0.2765(7) 0.2464(6) 0.0374(13) Uani 0.5 1 d . U P A 1
H53 H 0.579546 0.270396 0.251250 0.045 Uiso 0.5 1 calc R U P A 1
Nb1 Nb 0.54412(4) 0.29855(3) 0.05812(2) 0.02572(18) Uani 1 1 d . U . . .
Nb2 Nb 0.45395(4) 0.29250(3) 0.43197(3) 0.03110(19) Uani 1 1 d . U . . .
O61 O 0.5401(8) 0.5210(5) 0.3812(5) 0.129(4) Uani 1 1 d . U . . .
O65 O 0.6121(6) 0.2583(4) 0.1637(4) 0.0320(11) Uani 0.5 1 d . U P A 1
O66 O 0.5687(6) 0.2594(4) 0.3399(4) 0.0309(11) Uani 0.5 1 d . U P A 1
O53 O 0.6291(3) 0.1761(2) 0.37487(19) 0.0310(9) Uani 1 1 d . U . . .
O17 O 0.6907(3) 0.1763(2) 0.13431(18) 0.0296(9) Uani 1 1 d . U . . .
O11 O 0.5607(3) 0.2945(2) -0.0034(2) 0.0348(12) Uani 1 1 d . U . . .
O34 O 0.7254(3) 0.2029(2) 0.3051(2) 0.0345(10) Uani 1 1 d . U . . .
O42 O 0.3730(3) 0.2384(2) 0.41065(19) 0.0333(10) Uani 1 1 d . U . . .
O43 O 0.3570(3) 0.3321(2) 0.4150(2) 0.0367(10) Uani 1 1 d . U . . .
O37 O 0.6096(3) 0.1337(2) 0.29836(19) 0.0325(10) Uani 1 1 d . U . . .
O40 O 0.5689(3) 0.3028(2) 0.4321(2) 0.0338(10) Uani 1 1 d . U . . .
O15 O 0.4197(3) 0.1690(2) 0.12421(19) 0.0337(10) Uani 1 1 d . U . . .
O38 O 0.2927(3) 0.1863(2) 0.2689(2) 0.0401(10) Uani 1 1 d . U . . .
O21 O 0.5012(3) 0.4562(2) 0.1218(2) 0.0414(12) Uani 1 1 d . U . . .
O46 O 0.6454(3) 0.2145(2) 0.4658(2) 0.0407(14) Uani 1 1 d . U . . .
O50 O 0.4383(4) 0.2877(3) 0.4917(2) 0.0478(15) Uani 1 1 d . U . . .
O19 O 0.7202(4) 0.3627(2) 0.1523(2) 0.0437(11) Uani 1 1 d . U . . .
O6 O 0.4548(3) 0.4419(2) 0.0286(2) 0.0457(15) Uani 1 1 d . U . . .
O36 O 0.7244(4) 0.3114(3) 0.3112(2) 0.0454(11) Uani 1 1 d . U . . .
O48 O 0.2287(3) 0.2746(2) 0.4304(2) 0.0412(14) Uani 1 1 d . U . . .
O39 O 0.2737(4) 0.3790(3) 0.2732(2) 0.0460(11) Uani 1 1 d . U . . .
O22 O 0.5986(4) 0.5071(2) 0.0877(2) 0.0476(15) Uani 1 1 d . U . . .
O28 O 0.8535(4) 0.2599(3) 0.2814(2) 0.0550(16) Uani 1 1 d . U . . .
C70 C 0.4626(7) 0.1416(5) 0.2306(4) 0.070(2) Uani 1 1 d . U . . .
H70A H 0.453823 0.126422 0.200373 0.105 Uiso 1 1 calc R U . . .
H70B H 0.516008 0.145057 0.235866 0.105 Uiso 1 1 calc R U . . .
H70C H 0.439293 0.175649 0.232056 0.105 Uiso 1 1 calc R U . . .
C75 C 0.3330(9) 0.5035(6) 0.2635(5) 0.090(3) Uani 1 1 d . U . . .
H75A H 0.312849 0.511176 0.233065 0.135 Uiso 1 1 calc R U . . .
H75B H 0.360243 0.533508 0.274989 0.135 Uiso 1 1 calc R U . . .
H75C H 0.292282 0.495443 0.284377 0.135 Uiso 1 1 calc R U . . .
O20 O 0.6277(3) 0.4372(2) 0.1398(2) 0.0390(12) Uani 1 1 d . U . . .
O30 O 0.1654(4) 0.1907(3) 0.2092(2) 0.0530(16) Uani 1 1 d . U . . .
O65A O 0.4142(7) 0.2864(5) 0.1466(4) 0.0417(18) Uani 0.5 1 d . U P A 2
O66A O 0.3694(7) 0.2865(5) 0.3215(4) 0.0390(11) Uani 0.5 1 d . U P A 2
N5 N 0.4332(5) 0.1106(4) 0.2632(3) 0.0628(17) Uani 1 1 d . U . . .
H5A H 0.416090 0.131116 0.286102 0.075 Uiso 1 1 calc R U . . .
H5B H 0.470372 0.091110 0.275100 0.075 Uiso 1 1 calc R U . . .
O32 O 0.7501(3) 0.2044(2) 0.2247(2) 0.0376(10) Uani 1 1 d . U . . .
O23 O 0.5709(4) 0.5136(3) 0.1687(3) 0.0568(18) Uani 1 1 d . U . . .
O14 O 0.3162(3) 0.2266(2) 0.0981(2) 0.0351(10) Uani 1 1 d . U . . .
O31 O 0.1562(4) 0.3633(3) 0.2112(3) 0.0635(18) Uani 1 1 d . U . . .
O24 O 0.7529(4) 0.3119(3) 0.2211(2) 0.0447(11) Uani 1 1 d . U . . .
C74 C 0.4286(8) 0.4470(6) 0.2200(5) 0.084(3) Uani 1 1 d . U . . .
H74A H 0.400565 0.456252 0.192425 0.125 Uiso 1 1 calc R U . . .
H74B H 0.440438 0.410192 0.219341 0.125 Uiso 1 1 calc R U . . .
H74C H 0.474522 0.467085 0.221212 0.125 Uiso 1 1 calc R U . . .
O63 O 0.5266(3) 0.3001(2) 0.1301(2) 0.0352(9) Uani 1 1 d . U . . .
O18 O 0.7561(3) 0.2687(2) 0.1435(2) 0.0360(9) Uani 1 1 d . U . . .
O52 O 0.6975(3) 0.2680(2) 0.3865(2) 0.0354(10) Uani 1 1 d . U . . .
O10 O 0.7124(3) 0.4077(2) 0.0621(2) 0.0337(12) Uani 1 1 d . U . . .
O45 O 0.6222(5) 0.4009(3) 0.4611(3) 0.071(2) Uani 1 1 d . U . . .
O55 O 0.3627(3) 0.1639(2) 0.3395(2) 0.0372(10) Uani 1 1 d . U . . .
O47 O 0.4081(3) 0.1331(2) 0.4295(2) 0.0382(13) Uani 1 1 d . U . . .
O9 O 0.7451(3) 0.2257(2) 0.05284(19) 0.0359(13) Uani 1 1 d . U . . .
O60 O 0.5676(5) 0.4356(3) 0.3739(3) 0.0739(16) Uani 1 1 d . U . . .
O56 O 0.2595(3) 0.2300(2) 0.3434(2) 0.0389(10) Uani 1 1 d . U . . .
O49 O 0.3462(5) 0.4325(3) 0.4449(3) 0.073(2) Uani 1 1 d . U . . .
O33 O 0.2419(3) 0.2802(3) 0.1771(2) 0.0425(11) Uani 1 1 d . U . . .
O12 O 0.3736(3) 0.4129(2) 0.1097(2) 0.0401(11) Uani 1 1 d . U . . .
O29 O 0.7524(3) 0.1045(2) 0.2654(2) 0.0398(13) Uani 1 1 d . U . . .
O44 O 0.4772(3) 0.3713(2) 0.4282(2) 0.0396(11) Uani 1 1 d . U . . .
O26 O 0.3138(3) 0.1854(3) 0.1765(2) 0.0416(11) Uani 1 1 d . U . . .
O1 O 0.5629(3) 0.3770(2) 0.06935(19) 0.0300(10) Uani 1 1 d . U . . .
O58 O 0.3321(3) 0.4077(2) 0.3464(2) 0.0445(11) Uani 1 1 d . U . . .
N3 N 0.3840(6) 0.4584(5) 0.2606(4) 0.075(2) Uani 1 1 d . U . . .
H3A H 0.416193 0.461212 0.284456 0.090 Uiso 1 1 calc R U . . .
H3B H 0.356053 0.429855 0.265998 0.090 Uiso 1 1 calc R U . . .
O4 O 0.5904(3) 0.2257(2) 0.07274(18) 0.0292(9) Uani 1 1 d . U . . .
O8 O 0.5028(3) 0.1388(2) 0.0428(2) 0.0378(13) Uani 1 1 d . U . . .
O62 O 0.5052(8) 0.4863(6) 0.3159(5) 0.128(3) Uani 1 1 d . U . . .
O54 O 0.5027(3) 0.1436(2) 0.35179(19) 0.0301(10) Uani 1 1 d . U . . .
O35 O 0.2186(3) 0.2785(2) 0.2587(2) 0.0407(11) Uani 1 1 d . U . . .
O5 O 0.6537(3) 0.3087(2) 0.07920(18) 0.0267(9) Uani 1 1 d . U . . .
O13 O 0.3082(3) 0.3276(2) 0.1036(2) 0.0404(10) Uani 1 1 d . U . . .
O16 O 0.5586(3) 0.1454(2) 0.13426(19) 0.0315(10) Uani 1 1 d . U . . .
O64 O 0.4682(3) 0.3012(2) 0.3592(2) 0.0380(9) Uani 1 1 d . U . . .
O3 O 0.4609(3) 0.2439(2) 0.06010(19) 0.0306(9) Uani 1 1 d . U . . .
O7 O 0.3264(3) 0.2804(3) 0.0158(2) 0.0420(14) Uani 1 1 d . U . . .
O2 O 0.4441(3) 0.3369(2) 0.05611(19) 0.0309(10) Uani 1 1 d . U . . .
O51 O 0.6586(3) 0.3598(2) 0.3723(2) 0.0452(11) Uani 1 1 d . U . . .
O59 O 0.4445(5) 0.4654(3) 0.3858(3) 0.0732(17) Uani 1 1 d . U . . .
O25 O 0.6361(3) 0.1354(2) 0.20468(19) 0.0335(10) Uani 1 1 d . U . . .
O57 O 0.2450(3) 0.3317(2) 0.3467(2) 0.0413(10) Uani 1 1 d . U . . .
O41 O 0.5045(3) 0.2205(2) 0.41953(19) 0.0310(10) Uani 1 1 d . U . . .
O27 O 0.2979(3) 0.3810(3) 0.1756(2) 0.0446(11) Uani 1 1 d . U . . .
P3 P 0.63581(11) 0.13695(7) 0.15283(7) 0.0266(4) Uani 1 1 d . U . . .
P4 P 0.76735(12) 0.31858(8) 0.17003(8) 0.0336(5) Uani 1 1 d . U . . .
P6 P 0.58560(10) 0.13549(7) 0.34805(7) 0.0245(4) Uani 1 1 d . U . . .
P5 P 0.71559(13) 0.31815(9) 0.36266(8) 0.0371(5) Uani 1 1 d . U . . .
P1 P 0.30663(11) 0.38174(9) 0.12374(8) 0.0338(5) Uani 1 1 d . U . . .
P2 P 0.33761(11) 0.18010(8) 0.12731(7) 0.0308(4) Uani 1 1 d . U . . .
P8 P 0.26353(13) 0.38329(9) 0.32500(9) 0.0393(5) Uani 1 1 d . U . . .
P7 P 0.28822(11) 0.18096(8) 0.32082(7) 0.0317(4) Uani 1 1 d . U . . .
S1 S 0.57505(11) 0.48042(8) 0.12931(8) 0.0372(5) Uani 1 1 d . . . . .
S2 S 0.51714(18) 0.47442(12) 0.36407(12) 0.0653(8) Uani 1 1 d . . . . .
V1 V 0.46563(7) 0.40740(5) 0.07343(5) 0.0302(3) Uani 1 1 d . U . . .
V5 V 0.65953(7) 0.37994(5) 0.09856(4) 0.0253(3) Uani 1 1 d . U . . .
V4 V 0.68804(5) 0.24031(4) 0.09629(3) 0.0103(2) Uani 1 1 d . U . . .
V3 V 0.50547(7) 0.18044(5) 0.08359(4) 0.0255(3) Uani 1 1 d . U . . .
V2 V 0.37049(6) 0.28296(5) 0.06471(4) 0.0230(3) Uani 1 1 d . U . . .
V7 V 0.60911(5) 0.23589(4) 0.41682(4) 0.0121(2) Uani 1 1 d . U . . .
V8 V 0.42866(7) 0.17628(5) 0.39318(4) 0.0261(3) Uani 1 1 d . U . . .
V12 V 0.69659(7) 0.15146(5) 0.25958(4) 0.0271(3) Uani 1 1 d . U . . .
V9 V 0.29052(6) 0.28097(4) 0.38980(4) 0.0225(3) Uani 1 1 d . U . . .
V11 V 0.76786(8) 0.25990(6) 0.26951(5) 0.0364(3) Uani 1 1 d . U . . .
V6 V 0.58256(8) 0.37609(6) 0.41789(6) 0.0405(4) Uani 1 1 d . U . . .
V13 V 0.24150(8) 0.22026(6) 0.21725(5) 0.0381(3) Uani 1 1 d . U . . .
V10 V 0.38875(9) 0.40238(6) 0.40442(6) 0.0445(4) Uani 1 1 d . U . . .
V14 V 0.23611(9) 0.33946(7) 0.21890(6) 0.0442(4) Uani 1 1 d . U . . .
C60 C 0.9479(11) 0.1695(8) 0.2323(7) 0.107(3) Uani 1 1 d . U . . .
H60 H 0.899945 0.184330 0.234037 0.128 Uiso 1 1 calc R U . . .
O68 O 0.9962(9) 0.1870(7) 0.2667(6) 0.155(4) Uani 1 1 d . U . . .
C71 C 0.3730(9) 0.0759(7) 0.2495(6) 0.096(3) Uani 1 1 d . U . . .
H71A H 0.376740 0.068502 0.216705 0.144 Uiso 1 1 calc R U . . .
H71B H 0.325255 0.092297 0.255770 0.144 Uiso 1 1 calc R U . . .
H71C H 0.376828 0.043671 0.266805 0.144 Uiso 1 1 calc R U . . .
O69 O 0.5533(7) 0.0440(5) 0.2409(5) 0.112(3) Uani 1 1 d . U . . .
C61 C 0.6041(9) 0.0064(6) 0.2476(6) 0.093(3) Uani 1 1 d . U . . .
H61A H 0.611674 -0.012447 0.218933 0.140 Uiso 1 1 calc R U . . .
H61B H 0.586408 -0.017415 0.271132 0.140 Uiso 1 1 calc R U . . .
H61C H 0.651001 0.021829 0.257524 0.140 Uiso 1 1 calc R U . . .
O67 O 0.0583(9) 0.2793(7) 0.2842(5) 0.133(4) Uani 1 1 d . U . . .
H67 H 0.030942 0.254696 0.276092 0.199 Uiso 1 1 calc R U . . .
C86 C 0.0672(10) 0.2784(7) 0.3312(6) 0.102(4) Uani 1 1 d . U . . .
H86A H 0.115534 0.263486 0.338892 0.153 Uiso 1 1 calc R U . . .
H86B H 0.027935 0.257515 0.344900 0.153 Uiso 1 1 calc R U . . .
H86C H 0.064499 0.313654 0.343165 0.153 Uiso 1 1 calc R U . . .
N4 N 0.6492(7) 0.4128(5) 0.2729(4) 0.086(2) Uani 1 1 d . U . . .
H4A H 0.668278 0.388943 0.292454 0.103 Uiso 1 1 calc R U . . .
H4B H 0.626336 0.436931 0.290486 0.103 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C7 C12 1.3900 . ?
C7 C8 1.3900 . ?
C7 P2 1.807(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C8 H8 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C38 C39 1.3900 . ?
C37 C42 1.3900 . ?
C37 P7 1.799(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C39 H39 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C36 C31 1.3900 . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 P6 1.805(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.3900 . ?
C47 C48 1.3900 . ?
C46 H46 0.9500 . ?
C46 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C43 1.3900 . ?
C43 C48 1.3900 . ?
C43 P8 1.813(5) . ?
C48 H48 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.3900 . ?
C2 C3 1.3900 . ?
C1 C6 1.3900 . ?
C1 P1 1.802(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C15 C14 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 P3 1.815(5) . ?
C14 H14 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.3900 . ?
C27 C28 1.3900 . ?
C26 H26 0.9500 . ?
C26 C25 1.3900 . ?
C25 C30 1.3900 . ?
C25 P5 1.811(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C28 H28 0.9500 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C19 P4 1.799(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C57 C54 1.475(19) . ?
C57 O65 1.27(2) . ?
C57 O63 1.160(17) . ?
C56 C52 1.435(19) . ?
C56 O66 1.27(2) . ?
C56 O64 1.228(18) . ?
C54 C53A 1.36(2) . ?
C54 C55A 1.44(2) . ?
C54 C57A 1.439(19) . ?
C54 C55 1.459(19) . ?
C54 C53 1.32(2) . ?
C52 C53A 1.37(2) . ?
C52 C51A 1.434(19) . ?
C52 C56A 1.42(2) . ?
C52 C51 1.438(19) . ?
C52 C53 1.373(19) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 N2 1.486(15) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 N2 1.484(17) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 N8 1.408(15) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 N8 1.470(14) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 N9 1.497(15) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 N9 1.451(15) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 N7 1.477(17) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 N7 1.53(2) . ?
C72 H72A 0.9500 . ?
C72 H72B 0.9500 . ?
C72 N4 1.162(17) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 N4 1.57(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 N6 1.38(2) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 N6 1.49(3) . ?
C53A H53A 0.9500 . ?
C51A H51A 0.9500 . ?
C51A N1A 1.36(2) . ?
C55A H55A 0.9500 . ?
C55A N1A 1.32(2) . ?
C57A O65A 1.23(2) . ?
C57A O63 1.203(18) . ?
C56A O66A 1.28(2) . ?
C56A O64 1.196(19) . ?
C55 H55 0.9500 . ?
C55 N1 1.34(2) . ?
C51 H51 0.9500 . ?
C51 N1 1.31(2) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 N7 1.480(18) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 N7 1.458(15) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N8 H8A 0.8797 . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N6 C60 1.26(2) . ?
C53 H53 0.9500 . ?
Nb1 O11 1.828(6) . ?
Nb1 O63 2.131(6) . ?
Nb1 O1 2.088(5) . ?
Nb1 O4 2.109(5) . ?
Nb1 O5 2.087(5) . ?
Nb1 O3 2.068(5) . ?
Nb1 O2 2.063(5) . ?
Nb1 V1 3.1927(15) . ?
Nb1 V5 3.1905(14) . ?
Nb1 V4 3.2029(12) . ?
Nb1 V3 3.2311(14) . ?
Nb1 V2 3.1691(13) . ?
Nb2 O42 2.118(6) . ?
Nb2 O43 2.088(6) . ?
Nb2 O40 2.093(6) . ?
Nb2 O50 1.776(7) . ?
Nb2 O44 2.090(6) . ?
Nb2 O64 2.156(6) . ?
Nb2 O41 2.112(5) . ?
Nb2 V7 3.1970(12) . ?
Nb2 V9 3.2075(14) . ?
Nb2 V6 3.2063(17) . ?
Nb2 V10 3.1869(16) . ?
O61 S2 1.373(13) . ?
O65 V4 2.451(11) . ?
O66 V7 2.439(11) . ?
O53 P6 1.529(6) . ?
O53 V7 2.012(5) . ?
O17 P3 1.525(6) . ?
O17 V4 1.998(5) . ?
O34 V12 1.954(6) . ?
O34 V11 1.966(6) . ?
O42 V8 1.969(6) . ?
O42 V9 1.950(6) . ?
O43 V9 1.933(6) . ?
O43 V10 1.937(6) . ?
O37 P6 1.519(6) . ?
O37 V12 1.996(6) . ?
O40 V7 1.935(5) . ?
O40 V6 1.962(6) . ?
O15 P2 1.514(6) . ?
O15 V3 1.979(6) . ?
O38 P7 1.528(6) . ?
O38 V13 1.974(6) . ?
O21 S1 1.490(6) . ?
O21 V1 2.003(6) . ?
O46 V7 1.668(6) . ?
O19 P4 1.518(7) . ?
O19 V5 1.961(6) . ?
O6 V1 1.598(6) . ?
O36 P5 1.524(7) . ?
O36 V11 1.974(7) . ?
O48 V9 1.642(6) . ?
O39 P8 1.531(7) . ?
O39 V14 2.006(7) . ?
O22 S1 1.463(7) . ?
O28 V11 1.584(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70 N5 1.356(15) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 N3 1.493(19) . ?
O20 S1 1.501(6) . ?
O20 V5 2.000(6) . ?
O30 V13 1.592(6) . ?
O66A V9 2.462(12) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C71 1.466(18) . ?
O32 V12 1.969(6) . ?
O32 V11 1.972(6) . ?
O23 S1 1.440(7) . ?
O14 P2 1.527(6) . ?
O14 V2 2.015(6) . ?
O31 V14 1.587(7) . ?
O24 P4 1.527(7) . ?
O24 V11 1.974(7) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 N3 1.466(17) . ?
O18 P4 1.522(6) . ?
O18 V4 1.986(6) . ?
O52 P5 1.513(6) . ?
O52 V7 2.010(6) . ?
O10 V5 1.605(5) . ?
O45 V6 1.585(8) . ?
O55 P7 1.516(6) . ?
O55 V8 1.991(6) . ?
O47 V8 1.588(6) . ?
O9 V4 1.684(5) . ?
O60 S2 1.387(9) . ?
O60 V6 2.026(8) . ?
O56 P7 1.526(6) . ?
O56 V9 1.974(6) . ?
O49 V10 1.615(8) . ?
O33 V13 1.949(7) . ?
O33 V14 1.969(7) . ?
O12 P1 1.513(6) . ?
O12 V1 1.983(6) . ?
O29 V12 1.590(6) . ?
O44 V6 1.932(6) . ?
O44 V10 1.919(6) . ?
O26 P2 1.511(7) . ?
O26 V13 1.988(7) . ?
O1 V1 1.931(5) . ?
O1 V5 1.941(5) . ?
O58 P8 1.523(7) . ?
O58 V10 1.982(7) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
O4 V4 1.928(5) . ?
O4 V3 1.959(5) . ?
O8 V3 1.610(6) . ?
O62 S2 1.458(14) . ?
O54 P6 1.517(5) . ?
O54 V8 1.997(5) . ?
O35 V13 1.983(7) . ?
O35 V14 1.990(6) . ?
O5 V5 1.936(5) . ?
O5 V4 1.944(5) . ?
O13 P1 1.523(7) . ?
O13 V2 1.978(6) . ?
O16 P3 1.510(6) . ?
O16 V3 1.982(6) . ?
O3 V3 1.955(6) . ?
O3 V2 1.929(5) . ?
O7 V2 1.634(6) . ?
O2 V1 1.936(6) . ?
O2 V2 1.949(5) . ?
O51 P5 1.520(7) . ?
O51 V6 1.964(7) . ?
O59 S2 1.478(9) . ?
O59 V10 1.998(9) . ?
O25 P3 1.516(6) . ?
O25 V12 1.982(6) . ?
O57 P8 1.520(7) . ?
O57 V9 1.996(6) . ?
O41 V7 1.933(5) . ?
O41 V8 1.944(6) . ?
O27 P1 1.526(7) . ?
O27 V14 2.005(7) . ?
V12 V11 3.107(2) . ?
V13 V14 3.095(2) . ?
C60 H60 0.9500 . ?
C60 O68 1.40(2) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
O69 C61 1.353(18) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
O67 H67 0.8400 . ?
O67 C86 1.38(2) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?

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
C12 C7 C8 120.0 . . ?
C12 C7 P2 117.7(3) . . ?
C8 C7 P2 122.1(3) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C37 P7 121.3(3) . . ?
C42 C37 C38 120.0 . . ?
C42 C37 P7 118.6(3) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C31 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C36 C31 P6 120.0(3) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 P6 119.7(3) . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C43 P8 119.1(4) . . ?
C48 C43 C44 120.0 . . ?
C48 C43 P8 120.8(4) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 C47 120.0 . . ?
C43 C48 H48 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 121.5(4) . . ?
C6 C1 P1 118.3(4) . . ?
C1 C6 H6 120.0 . . ?
C1 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C13 C18 H18 120.0 . . ?
C18 C13 P3 119.3(3) . . ?
C14 C13 C18 120.0 . . ?
C14 C13 P3 120.5(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 P5 120.1(4) . . ?
C30 C25 P5 119.9(4) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 P4 119.9(5) . . ?
C24 C19 P4 120.0(5) . . ?
C19 C20 H20A 107.3 . . ?
C19 C20 H20B 107.3 . . ?
H20A C20 H20B 106.9 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20A 107.3 . . ?
C21 C20 H20B 107.3 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
O65 C57 C54 119.6(14) . . ?
O63 C57 C54 118.3(13) . . ?
O63 C57 O65 121.8(15) . . ?
O66 C56 C52 119.0(14) . . ?
O64 C56 C52 118.1(13) . . ?
O64 C56 O66 122.9(15) . . ?
C53A C54 C55A 117.9(12) . . ?
C53A C54 C57A 122.7(12) . . ?
C57A C54 C55A 118.9(12) . . ?
C55 C54 C57 115.7(11) . . ?
C53 C54 C57 124.0(12) . . ?
C53 C54 C55 118.3(12) . . ?
C56 C52 C51 119.2(12) . . ?
C53A C52 C51A 118.2(12) . . ?
C53A C52 C56A 124.6(12) . . ?
C56A C52 C51A 116.4(12) . . ?
C53 C52 C56 124.4(12) . . ?
C53 C52 C51 115.6(12) . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N2 C77 H77A 109.5 . . ?
N2 C77 H77B 109.5 . . ?
N2 C77 H77C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N2 C66 H66A 109.5 . . ?
N2 C66 H66B 109.5 . . ?
N2 C66 H66C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N8 C76 H76A 109.5 . . ?
N8 C76 H76B 109.5 . . ?
N8 C76 H76C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N8 C69 H69A 109.5 . . ?
N8 C69 H69B 109.5 . . ?
N8 C69 H69C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N9 C67 H67A 109.5 . . ?
N9 C67 H67B 109.5 . . ?
N9 C67 H67C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N9 C68 H68A 109.5 . . ?
N9 C68 H68B 109.5 . . ?
N9 C68 H68C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N7 C62 H62A 109.5 . . ?
N7 C62 H62B 109.5 . . ?
N7 C62 H62C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N7 C65 H65A 109.5 . . ?
N7 C65 H65B 109.5 . . ?
N7 C65 H65C 109.5 . . ?
H72A C72 H72B 120.0 . . ?
N4 C72 H72A 120.0 . . ?
N4 C72 H72B 120.0 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N4 C73 H73A 109.5 . . ?
N4 C73 H73B 109.5 . . ?
N4 C73 H73C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N6 C58 H58A 109.5 . . ?
N6 C58 H58B 109.5 . . ?
N6 C58 H58C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N6 C59 H59A 109.5 . . ?
N6 C59 H59B 109.5 . . ?
N6 C59 H59C 109.5 . . ?
C54 C53A C52 118.7(14) . . ?
C54 C53A H53A 120.7 . . ?
C52 C53A H53A 120.7 . . ?
C52 C51A H51A 118.7 . . ?
N1A C51A C52 122.5(15) . . ?
N1A C51A H51A 118.7 . . ?
C54 C55A H55A 118.1 . . ?
N1A C55A C54 123.8(15) . . ?
N1A C55A H55A 118.1 . . ?
O65A C57A C54 120.7(15) . . ?
O63 C57A C54 118.0(13) . . ?
O63 C57A O65A 121.1(16) . . ?
O66A C56A C52 119.8(15) . . ?
O64 C56A C52 121.3(14) . . ?
O64 C56A O66A 118.7(15) . . ?
C54 C55 H55 119.1 . . ?
N1 C55 C54 121.8(15) . . ?
N1 C55 H55 119.1 . . ?
C52 C51 H51 117.3 . . ?
N1 C51 C52 125.3(15) . . ?
N1 C51 H51 117.3 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N7 C63 H63A 109.5 . . ?
N7 C63 H63B 109.5 . . ?
N7 C63 H63C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N7 C64 H64A 109.5 . . ?
N7 C64 H64B 109.5 . . ?
N7 C64 H64C 109.5 . . ?
C51 N1 C55 116.4(15) . . ?
C77 N2 H2A 108.5 . . ?
C77 N2 H2B 108.5 . . ?
C66 N2 C77 115.0(10) . . ?
C66 N2 H2A 108.5 . . ?
C66 N2 H2B 108.5 . . ?
H2A N2 H2B 107.5 . . ?
C76 N8 C69 116.6(9) . . ?
C76 N8 H8A 111.6 . . ?
C69 N8 H8A 111.7 . . ?
C67 N9 H9A 108.6 . . ?
C67 N9 H9B 108.6 . . ?
C68 N9 C67 114.7(9) . . ?
C68 N9 H9A 108.6 . . ?
C68 N9 H9B 108.6 . . ?
H9A N9 H9B 107.6 . . ?
C62 N7 C65 106.7(11) . . ?
C62 N7 C63 110.5(11) . . ?
C63 N7 C65 107.7(11) . . ?
C64 N7 C62 114.0(10) . . ?
C64 N7 C65 107.1(11) . . ?
C64 N7 C63 110.6(10) . . ?
C58 N6 C59 113.0(19) . . ?
C60 N6 C58 115(2) . . ?
C60 N6 C59 125(2) . . ?
C55A N1A C51A 116.5(15) . . ?
C54 C53 C52 121.9(14) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
O11 Nb1 O63 177.6(2) . . ?
O11 Nb1 O1 100.5(2) . . ?
O11 Nb1 O4 94.7(2) . . ?
O11 Nb1 O5 98.0(2) . . ?
O11 Nb1 O3 96.4(2) . . ?
O11 Nb1 O2 98.5(2) . . ?
O11 Nb1 V1 105.27(19) . . ?
O11 Nb1 V5 107.02(18) . . ?
O11 Nb1 V4 100.34(18) . . ?
O11 Nb1 V3 102.08(19) . . ?
O11 Nb1 V2 102.67(18) . . ?
O63 Nb1 V1 77.10(16) . . ?
O63 Nb1 V5 73.83(16) . . ?
O63 Nb1 V4 77.81(16) . . ?
O63 Nb1 V3 75.91(16) . . ?
O63 Nb1 V2 77.90(16) . . ?
O1 Nb1 O63 81.5(2) . . ?
O1 Nb1 O4 141.0(2) . . ?
O1 Nb1 V1 35.72(14) . . ?
O1 Nb1 V5 36.05(15) . . ?
O1 Nb1 V4 105.89(15) . . ?
O1 Nb1 V3 157.36(16) . . ?
O1 Nb1 V2 105.96(14) . . ?
O4 Nb1 O63 82.9(2) . . ?
O4 Nb1 V1 160.04(15) . . ?
O4 Nb1 V5 105.10(14) . . ?
O4 Nb1 V4 35.57(14) . . ?
O4 Nb1 V3 35.83(14) . . ?
O4 Nb1 V2 105.34(14) . . ?
O5 Nb1 O63 81.4(2) . . ?
O5 Nb1 O1 71.2(2) . . ?
O5 Nb1 O4 71.3(2) . . ?
O5 Nb1 V1 105.55(14) . . ?
O5 Nb1 V5 35.90(14) . . ?
O5 Nb1 V4 35.86(14) . . ?
O5 Nb1 V3 104.91(14) . . ?
O5 Nb1 V2 159.33(15) . . ?
O3 Nb1 O63 82.7(2) . . ?
O3 Nb1 O1 141.4(2) . . ?
O3 Nb1 O4 70.5(2) . . ?
O3 Nb1 O5 140.0(2) . . ?
O3 Nb1 V1 106.26(15) . . ?
O3 Nb1 V5 156.55(16) . . ?
O3 Nb1 V4 104.77(15) . . ?
O3 Nb1 V3 35.38(15) . . ?
O3 Nb1 V2 36.02(15) . . ?
O2 Nb1 O63 83.4(2) . . ?
O2 Nb1 O1 71.1(2) . . ?
O2 Nb1 O4 141.7(2) . . ?
O2 Nb1 O5 140.9(2) . . ?
O2 Nb1 O3 72.3(2) . . ?
O2 Nb1 V1 35.67(15) . . ?
O2 Nb1 V5 105.14(15) . . ?
O2 Nb1 V4 161.19(16) . . ?
O2 Nb1 V3 105.93(15) . . ?
O2 Nb1 V2 36.58(15) . . ?
V1 Nb1 V4 136.78(4) . . ?
V1 Nb1 V3 135.25(4) . . ?
V5 Nb1 V1 69.65(4) . . ?
V5 Nb1 V4 69.85(3) . . ?
V5 Nb1 V3 133.15(4) . . ?
V4 Nb1 V3 69.39(3) . . ?
V2 Nb1 V1 70.37(4) . . ?
V2 Nb1 V5 134.99(4) . . ?
V2 Nb1 V4 136.08(4) . . ?
V2 Nb1 V3 69.51(3) . . ?
O42 Nb2 O64 82.2(2) . . ?
O42 Nb2 V7 105.02(15) . . ?
O42 Nb2 V9 36.14(15) . . ?
O42 Nb2 V6 155.49(16) . . ?
O42 Nb2 V10 105.34(16) . . ?
O43 Nb2 O42 71.3(2) . . ?
O43 Nb2 O40 140.2(2) . . ?
O43 Nb2 O44 71.0(2) . . ?
O43 Nb2 O64 79.5(2) . . ?
O43 Nb2 O41 139.2(2) . . ?
O43 Nb2 V7 158.15(17) . . ?
O43 Nb2 V9 35.46(16) . . ?
O43 Nb2 V6 104.13(16) . . ?
O43 Nb2 V10 36.03(16) . . ?
O40 Nb2 O42 140.2(2) . . ?
O40 Nb2 O64 82.3(2) . . ?
O40 Nb2 O41 71.5(2) . . ?
O40 Nb2 V7 35.79(15) . . ?
O40 Nb2 V9 157.43(17) . . ?
O40 Nb2 V6 36.34(15) . . ?
O40 Nb2 V10 104.56(16) . . ?
O50 Nb2 O42 97.4(3) . . ?
O50 Nb2 O43 97.5(3) . . ?
O50 Nb2 O40 99.8(3) . . ?
O50 Nb2 O44 98.8(3) . . ?
O50 Nb2 O64 177.0(3) . . ?
O50 Nb2 O41 100.3(3) . . ?
O50 Nb2 V7 104.4(2) . . ?
O50 Nb2 V9 102.8(2) . . ?
O50 Nb2 V6 107.1(2) . . ?
O50 Nb2 V10 104.6(2) . . ?
O44 Nb2 O42 140.5(2) . . ?
O44 Nb2 O40 71.0(2) . . ?
O44 Nb2 O64 79.7(2) . . ?
O44 Nb2 O41 140.2(2) . . ?
O44 Nb2 V7 105.39(17) . . ?
O44 Nb2 V9 104.85(17) . . ?
O44 Nb2 V6 35.46(17) . . ?
O44 Nb2 V10 35.51(17) . . ?
O64 Nb2 V7 78.61(16) . . ?
O64 Nb2 V9 75.19(16) . . ?
O64 Nb2 V6 73.30(17) . . ?
O64 Nb2 V10 72.71(16) . . ?
O41 Nb2 O42 70.2(2) . . ?
O41 Nb2 O64 82.5(2) . . ?
O41 Nb2 V7 35.84(15) . . ?
O41 Nb2 V9 104.44(15) . . ?
O41 Nb2 V6 105.18(15) . . ?
O41 Nb2 V10 155.16(16) . . ?
V7 Nb2 V9 135.20(4) . . ?
V7 Nb2 V6 69.93(4) . . ?
V6 Nb2 V9 132.83(4) . . ?
V10 Nb2 V7 134.36(4) . . ?
V10 Nb2 V9 69.39(4) . . ?
V10 Nb2 V6 68.25(4) . . ?
C57 O65 V4 125.3(10) . . ?
C56 O66 V7 124.9(10) . . ?
P6 O53 V7 138.7(3) . . ?
P3 O17 V4 137.7(3) . . ?
V12 O34 V11 104.9(3) . . ?
V8 O42 Nb2 105.4(2) . . ?
V9 O42 Nb2 104.0(3) . . ?
V9 O42 V8 140.6(3) . . ?
V9 O43 Nb2 105.7(3) . . ?
V9 O43 V10 140.2(3) . . ?
V10 O43 Nb2 104.6(3) . . ?
P6 O37 V12 139.9(4) . . ?
V7 O40 Nb2 105.0(3) . . ?
V7 O40 V6 140.6(3) . . ?
V6 O40 Nb2 104.5(2) . . ?
P2 O15 V3 141.0(4) . . ?
P7 O38 V13 140.7(4) . . ?
S1 O21 V1 130.9(4) . . ?
P4 O19 V5 139.1(4) . . ?
P5 O36 V11 137.0(4) . . ?
P8 O39 V14 141.1(4) . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N5 C70 H70A 109.5 . . ?
N5 C70 H70B 109.5 . . ?
N5 C70 H70C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N3 C75 H75A 109.5 . . ?
N3 C75 H75B 109.5 . . ?
N3 C75 H75C 109.5 . . ?
S1 O20 V5 128.0(4) . . ?
C56A O66A V9 122.8(11) . . ?
C70 N5 H5A 107.9 . . ?
C70 N5 H5B 107.9 . . ?
C70 N5 C71 117.7(12) . . ?
H5A N5 H5B 107.2 . . ?
C71 N5 H5A 107.9 . . ?
C71 N5 H5B 107.9 . . ?
V12 O32 V11 104.1(3) . . ?
P2 O14 V2 136.2(3) . . ?
P4 O24 V11 139.0(4) . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N3 C74 H74A 109.5 . . ?
N3 C74 H74B 109.5 . . ?
N3 C74 H74C 109.5 . . ?
C57 O63 Nb1 139.5(9) . . ?
C57A O63 Nb1 139.3(9) . . ?
P4 O18 V4 138.6(4) . . ?
P5 O52 V7 137.2(4) . . ?
P7 O55 V8 139.8(4) . . ?
S2 O60 V6 140.4(6) . . ?
P7 O56 V9 139.4(4) . . ?
V13 O33 V14 104.4(3) . . ?
P1 O12 V1 141.2(4) . . ?
V6 O44 Nb2 105.7(3) . . ?
V10 O44 Nb2 105.2(3) . . ?
V10 O44 V6 137.3(3) . . ?
P2 O26 V13 143.4(4) . . ?
V1 O1 Nb1 105.1(2) . . ?
V1 O1 V5 140.6(3) . . ?
V5 O1 Nb1 104.7(2) . . ?
P8 O58 V10 137.5(4) . . ?
C75 N3 H3A 106.6 . . ?
C75 N3 H3B 106.6 . . ?
C74 N3 C75 123.1(11) . . ?
C74 N3 H3A 106.6 . . ?
C74 N3 H3B 106.6 . . ?
H3A N3 H3B 106.5 . . ?
V4 O4 Nb1 104.9(2) . . ?
V4 O4 V3 140.9(3) . . ?
V3 O4 Nb1 105.1(2) . . ?
P6 O54 V8 140.1(3) . . ?
V13 O35 V14 102.3(3) . . ?
V5 O5 Nb1 104.9(2) . . ?
V5 O5 V4 141.2(3) . . ?
V4 O5 Nb1 105.2(2) . . ?
P1 O13 V2 140.7(4) . . ?
P3 O16 V3 141.1(4) . . ?
C56 O64 Nb2 135.2(9) . . ?
C56A O64 Nb2 140.7(9) . . ?
V3 O3 Nb1 106.9(2) . . ?
V2 O3 Nb1 104.9(3) . . ?
V2 O3 V3 140.0(3) . . ?
V1 O2 Nb1 105.9(2) . . ?
V1 O2 V2 141.4(3) . . ?
V2 O2 Nb1 104.3(2) . . ?
P5 O51 V6 139.1(4) . . ?
S2 O59 V10 134.1(6) . . ?
P3 O25 V12 143.5(4) . . ?
P8 O57 V9 138.9(4) . . ?
V7 O41 Nb2 104.4(2) . . ?
V7 O41 V8 142.5(3) . . ?
V8 O41 Nb2 106.6(2) . . ?
P1 O27 V14 134.1(4) . . ?
O17 P3 C13 105.8(3) . . ?
O16 P3 C13 107.6(3) . . ?
O16 P3 O17 112.1(3) . . ?
O16 P3 O25 111.2(3) . . ?
O25 P3 C13 107.8(3) . . ?
O25 P3 O17 111.9(3) . . ?
O19 P4 C19 109.5(4) . . ?
O19 P4 O24 108.8(4) . . ?
O19 P4 O18 113.2(3) . . ?
O24 P4 C19 109.5(4) . . ?
O18 P4 C19 103.5(4) . . ?
O18 P4 O24 112.2(4) . . ?
O53 P6 C31 105.4(3) . . ?
O37 P6 C31 108.3(3) . . ?
O37 P6 O53 111.3(3) . . ?
O54 P6 C31 108.6(3) . . ?
O54 P6 O53 111.9(3) . . ?
O54 P6 O37 111.1(3) . . ?
O36 P5 C25 107.5(4) . . ?
O52 P5 C25 105.6(3) . . ?
O52 P5 O36 112.4(4) . . ?
O52 P5 O51 112.1(4) . . ?
O51 P5 C25 109.1(4) . . ?
O51 P5 O36 109.9(4) . . ?
O12 P1 C1 108.7(4) . . ?
O12 P1 O13 111.8(3) . . ?
O12 P1 O27 111.3(4) . . ?
O13 P1 C1 103.9(4) . . ?
O13 P1 O27 112.0(4) . . ?
O27 P1 C1 108.8(3) . . ?
O15 P2 C7 107.7(3) . . ?
O15 P2 O14 111.3(3) . . ?
O14 P2 C7 105.5(3) . . ?
O26 P2 C7 108.2(3) . . ?
O26 P2 O15 111.0(3) . . ?
O26 P2 O14 112.9(4) . . ?
O39 P8 C43 108.3(4) . . ?
O58 P8 C43 107.3(4) . . ?
O58 P8 O39 109.6(4) . . ?
O57 P8 C43 107.2(4) . . ?
O57 P8 O39 112.1(4) . . ?
O57 P8 O58 112.0(4) . . ?
O38 P7 C37 106.9(3) . . ?
O55 P7 C37 108.6(3) . . ?
O55 P7 O38 109.5(3) . . ?
O55 P7 O56 113.0(3) . . ?
O56 P7 C37 106.7(3) . . ?
O56 P7 O38 111.9(4) . . ?
O21 S1 O20 106.3(4) . . ?
O22 S1 O21 109.9(4) . . ?
O22 S1 O20 109.7(4) . . ?
O23 S1 O21 108.6(4) . . ?
O23 S1 O22 113.4(4) . . ?
O23 S1 O20 108.6(4) . . ?
O61 S2 O60 111.5(8) . . ?
O61 S2 O62 102.0(9) . . ?
O61 S2 O59 104.5(8) . . ?
O60 S2 O62 116.7(7) . . ?
O60 S2 O59 112.3(5) . . ?
O62 S2 O59 108.7(7) . . ?
O21 V1 Nb1 121.15(19) . . ?
O6 V1 Nb1 115.7(2) . . ?
O6 V1 O21 105.2(3) . . ?
O6 V1 O12 107.4(3) . . ?
O6 V1 O1 106.7(3) . . ?
O6 V1 O2 107.0(3) . . ?
O12 V1 Nb1 120.89(18) . . ?
O12 V1 O21 80.9(3) . . ?
O1 V1 Nb1 39.15(16) . . ?
O1 V1 O21 90.8(2) . . ?
O1 V1 O12 146.0(3) . . ?
O1 V1 O2 77.2(2) . . ?
O2 V1 Nb1 38.43(15) . . ?
O2 V1 O21 147.7(3) . . ?
O2 V1 O12 92.3(2) . . ?
O19 V5 Nb1 120.48(19) . . ?
O19 V5 O20 81.2(3) . . ?
O20 V5 Nb1 121.71(18) . . ?
O10 V5 Nb1 116.2(2) . . ?
O10 V5 O19 107.6(3) . . ?
O10 V5 O20 103.9(3) . . ?
O10 V5 O1 105.2(3) . . ?
O10 V5 O5 105.5(3) . . ?
O1 V5 Nb1 39.28(16) . . ?
O1 V5 O19 147.2(3) . . ?
O1 V5 O20 92.0(2) . . ?
O5 V5 Nb1 39.21(15) . . ?
O5 V5 O19 92.6(2) . . ?
O5 V5 O20 150.5(2) . . ?
O5 V5 O1 77.6(2) . . ?
O65 V4 Nb1 74.6(3) . . ?
O17 V4 Nb1 127.10(16) . . ?
O17 V4 O65 73.9(3) . . ?
O18 V4 Nb1 124.47(17) . . ?
O18 V4 O65 73.5(3) . . ?
O18 V4 O17 84.7(2) . . ?
O9 V4 Nb1 110.0(2) . . ?
O9 V4 O65 175.4(3) . . ?
O9 V4 O17 102.7(3) . . ?
O9 V4 O18 103.3(3) . . ?
O9 V4 O4 104.4(3) . . ?
O9 V4 O5 102.0(3) . . ?
O4 V4 Nb1 39.52(16) . . ?
O4 V4 O65 79.1(3) . . ?
O4 V4 O17 93.2(2) . . ?
O4 V4 O18 152.0(2) . . ?
O4 V4 O5 78.3(2) . . ?
O5 V4 Nb1 38.96(15) . . ?
O5 V4 O65 81.6(3) . . ?
O5 V4 O17 155.2(2) . . ?
O5 V4 O18 92.1(2) . . ?
O15 V3 Nb1 116.86(17) . . ?
O15 V3 O16 81.9(2) . . ?
O4 V3 Nb1 39.07(16) . . ?
O4 V3 O15 143.4(2) . . ?
O4 V3 O16 91.1(2) . . ?
O8 V3 Nb1 118.1(2) . . ?
O8 V3 O15 108.8(3) . . ?
O8 V3 O4 107.7(3) . . ?
O8 V3 O16 105.0(3) . . ?
O8 V3 O3 107.1(3) . . ?
O16 V3 Nb1 120.21(17) . . ?
O3 V3 Nb1 37.77(15) . . ?
O3 V3 O15 90.9(2) . . ?
O3 V3 O4 76.1(2) . . ?
O3 V3 O16 147.7(2) . . ?
O14 V2 Nb1 127.30(17) . . ?
O13 V2 Nb1 121.71(19) . . ?
O13 V2 O14 82.4(2) . . ?
O3 V2 Nb1 39.09(16) . . ?
O3 V2 O14 93.8(2) . . ?
O3 V2 O13 146.3(3) . . ?
O3 V2 O2 77.9(2) . . ?
O7 V2 Nb1 115.5(2) . . ?
O7 V2 O14 99.1(3) . . ?
O7 V2 O13 104.5(3) . . ?
O7 V2 O3 109.1(3) . . ?
O7 V2 O2 104.2(3) . . ?
O2 V2 Nb1 39.12(16) . . ?
O2 V2 O14 156.7(2) . . ?
O2 V2 O13 92.5(2) . . ?
O66 V7 Nb2 75.8(3) . . ?
O53 V7 Nb2 126.81(16) . . ?
O53 V7 O66 71.6(3) . . ?
O40 V7 Nb2 39.22(17) . . ?
O40 V7 O66 83.0(3) . . ?
O40 V7 O53 154.3(2) . . ?
O40 V7 O52 91.7(2) . . ?
O46 V7 Nb2 112.1(2) . . ?
O46 V7 O66 171.9(3) . . ?
O46 V7 O53 101.3(3) . . ?
O46 V7 O40 104.4(3) . . ?
O46 V7 O52 101.9(3) . . ?
O46 V7 O41 106.1(3) . . ?
O52 V7 Nb2 124.68(17) . . ?
O52 V7 O66 74.0(3) . . ?
O52 V7 O53 84.6(2) . . ?
O41 V7 Nb2 39.78(16) . . ?
O41 V7 O66 78.5(3) . . ?
O41 V7 O53 92.5(2) . . ?
O41 V7 O40 78.9(2) . . ?
O41 V7 O52 151.9(2) . . ?
O42 V8 O55 91.8(2) . . ?
O42 V8 O54 148.1(2) . . ?
O55 V8 O54 81.6(2) . . ?
O47 V8 O42 106.4(3) . . ?
O47 V8 O55 105.8(3) . . ?
O47 V8 O54 105.4(3) . . ?
O47 V8 O41 108.6(3) . . ?
O41 V8 O42 76.9(2) . . ?
O41 V8 O55 145.6(3) . . ?
O41 V8 O54 91.0(2) . . ?
O34 V12 O37 88.8(2) . . ?
O34 V12 O32 75.3(2) . . ?
O34 V12 O25 147.1(2) . . ?
O34 V12 V11 37.70(17) . . ?
O37 V12 V11 118.90(17) . . ?
O32 V12 O37 147.8(2) . . ?
O32 V12 O25 89.8(2) . . ?
O32 V12 V11 37.99(18) . . ?
O29 V12 O34 106.5(3) . . ?
O29 V12 O37 105.2(3) . . ?
O29 V12 O32 106.1(3) . . ?
O29 V12 O25 105.8(3) . . ?
O29 V12 V11 114.9(2) . . ?
O25 V12 O37 88.8(2) . . ?
O25 V12 V11 119.50(18) . . ?
O42 V9 Nb2 39.85(17) . . ?
O42 V9 O66A 81.0(3) . . ?
O42 V9 O56 92.9(2) . . ?
O42 V9 O57 151.9(2) . . ?
O43 V9 Nb2 38.80(17) . . ?
O43 V9 O42 78.3(2) . . ?
O43 V9 O66A 84.8(3) . . ?
O43 V9 O56 153.6(3) . . ?
O43 V9 O57 92.4(3) . . ?
O48 V9 Nb2 111.1(2) . . ?
O48 V9 O42 103.8(3) . . ?
O48 V9 O43 102.5(3) . . ?
O48 V9 O66A 171.9(4) . . ?
O48 V9 O56 103.7(3) . . ?
O48 V9 O57 104.1(3) . . ?
O66A V9 Nb2 76.8(3) . . ?
O56 V9 Nb2 125.78(17) . . ?
O56 V9 O66A 69.2(3) . . ?
O56 V9 O57 83.8(3) . . ?
O57 V9 Nb2 123.83(19) . . ?
O57 V9 O66A 71.8(3) . . ?
O34 V11 O36 91.4(3) . . ?
O34 V11 O32 75.0(2) . . ?
O34 V11 O24 147.3(3) . . ?
O34 V11 V12 37.44(17) . . ?
O36 V11 V12 120.4(2) . . ?
O28 V11 O34 105.5(3) . . ?
O28 V11 O36 104.8(3) . . ?
O28 V11 O32 107.5(3) . . ?
O28 V11 O24 106.7(3) . . ?
O28 V11 V12 115.1(3) . . ?
O32 V11 O36 147.3(3) . . ?
O32 V11 O24 90.1(3) . . ?
O32 V11 V12 37.92(17) . . ?
O24 V11 O36 85.8(3) . . ?
O24 V11 V12 119.8(2) . . ?
O40 V6 Nb2 39.20(17) . . ?
O40 V6 O60 148.9(3) . . ?
O40 V6 O51 91.4(3) . . ?
O45 V6 Nb2 119.8(4) . . ?
O45 V6 O40 106.4(4) . . ?
O45 V6 O60 104.8(4) . . ?
O45 V6 O44 110.0(4) . . ?
O45 V6 O51 108.3(4) . . ?
O60 V6 Nb2 120.1(3) . . ?
O44 V6 Nb2 38.87(17) . . ?
O44 V6 O40 77.2(2) . . ?
O44 V6 O60 91.1(3) . . ?
O44 V6 O51 141.7(3) . . ?
O51 V6 Nb2 116.8(2) . . ?
O51 V6 O60 80.0(3) . . ?
O38 V13 O26 87.1(3) . . ?
O38 V13 O35 88.3(3) . . ?
O38 V13 V14 116.7(2) . . ?
O30 V13 O38 107.4(3) . . ?
O30 V13 O33 107.5(3) . . ?
O30 V13 O26 105.1(3) . . ?
O30 V13 O35 106.0(3) . . ?
O30 V13 V14 117.2(3) . . ?
O33 V13 O38 144.5(3) . . ?
O33 V13 O26 89.8(3) . . ?
O33 V13 O35 76.2(3) . . ?
O33 V13 V14 38.0(2) . . ?
O26 V13 V14 118.98(19) . . ?
O35 V13 O26 148.5(3) . . ?
O35 V13 V14 38.92(18) . . ?
O43 V10 Nb2 39.34(17) . . ?
O43 V10 O58 92.9(3) . . ?
O43 V10 O59 164.7(3) . . ?
O49 V10 Nb2 115.1(3) . . ?
O49 V10 O43 101.2(4) . . ?
O49 V10 O44 109.6(4) . . ?
O49 V10 O58 110.4(4) . . ?
O49 V10 O59 92.7(4) . . ?
O44 V10 Nb2 39.24(18) . . ?
O44 V10 O43 78.0(3) . . ?
O44 V10 O58 139.9(3) . . ?
O44 V10 O59 91.3(3) . . ?
O58 V10 Nb2 117.8(2) . . ?
O58 V10 O59 88.2(3) . . ?
O59 V10 Nb2 128.0(3) . . ?
O39 V14 V13 120.9(2) . . ?
O31 V14 O39 102.6(4) . . ?
O31 V14 O33 105.5(4) . . ?
O31 V14 O35 104.3(3) . . ?
O31 V14 O27 102.1(3) . . ?
O31 V14 V13 114.6(3) . . ?
O33 V14 O39 150.8(3) . . ?
O33 V14 O35 75.6(3) . . ?
O33 V14 O27 89.8(3) . . ?
O33 V14 V13 37.59(19) . . ?
O35 V14 O39 89.9(3) . . ?
O35 V14 O27 152.5(3) . . ?
O35 V14 V13 38.75(19) . . ?
O27 V14 O39 92.2(3) . . ?
O27 V14 V13 120.6(2) . . ?
N6 C60 H60 113.2 . . ?
N6 C60 O68 134(2) . . ?
O68 C60 H60 113.2 . . ?
N5 C71 H71A 109.5 . . ?
N5 C71 H71B 109.5 . . ?
N5 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O69 C61 H61A 109.5 . . ?
O69 C61 H61B 109.5 . . ?
O69 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C86 O67 H67 109.5 . . ?
O67 C86 H86A 109.5 . . ?
O67 C86 H86B 109.5 . . ?
O67 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C72 N4 C73 123.1(15) . . ?
C72 N4 H4A 106.5 . . ?
C72 N4 H4B 106.5 . . ?
C73 N4 H4A 106.5 . . ?
C73 N4 H4B 106.5 . . ?
H4A N4 H4B 106.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C12 C11 C10 0.0 . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C12 C7 P2 O15 -54.4(5) . . . . ?
C12 C7 P2 O14 64.6(5) . . . . ?
C12 C7 P2 O26 -174.4(4) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C8 C7 P2 O15 130.7(4) . . . . ?
C8 C7 P2 O14 -110.4(4) . . . . ?
C8 C7 P2 O26 10.6(5) . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C38 C37 P7 O38 116.5(4) . . . . ?
C38 C37 P7 O55 -1.6(5) . . . . ?
C38 C37 P7 O56 -123.6(4) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C42 C41 C40 0.0 . . . . ?
C42 C37 P7 O38 -62.8(5) . . . . ?
C42 C37 P7 O55 179.1(4) . . . . ?
C42 C37 P7 O56 57.1(5) . . . . ?
C42 C41 C40 C39 0.0 . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C39 C38 C37 C42 0.0 . . . . ?
C39 C38 C37 P7 -179.3(5) . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C36 C31 P6 O53 94.5(4) . . . . ?
C36 C31 P6 O37 -146.3(4) . . . . ?
C36 C31 P6 O54 -25.5(4) . . . . ?
C35 C36 C31 C32 0.0 . . . . ?
C35 C36 C31 P6 -174.4(5) . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C33 C32 C31 C36 0.0 . . . . ?
C33 C32 C31 P6 174.4(5) . . . . ?
C32 C31 P6 O53 -79.9(4) . . . . ?
C32 C31 P6 O37 39.4(4) . . . . ?
C32 C31 P6 O54 160.1(4) . . . . ?
C31 C36 C35 C34 0.0 . . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C45 C44 C43 C48 0.0 . . . . ?
C45 C44 C43 P8 -178.1(6) . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C44 C43 P8 O39 -152.5(5) . . . . ?
C44 C43 P8 O58 -34.3(5) . . . . ?
C44 C43 P8 O57 86.3(5) . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
C48 C43 P8 O39 29.4(6) . . . . ?
C48 C43 P8 O58 147.6(5) . . . . ?
C48 C43 P8 O57 -91.9(5) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C1 P1 O12 -91.9(5) . . . . ?
C2 C1 P1 O13 148.9(5) . . . . ?
C2 C1 P1 O27 29.5(6) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C6 C1 P1 O12 82.8(5) . . . . ?
C6 C1 P1 O13 -36.5(5) . . . . ?
C6 C1 P1 O27 -155.9(5) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C3 C2 C1 C6 0.0 . . . . ?
C3 C2 C1 P1 174.5(6) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C17 C18 C13 C14 0.0 . . . . ?
C17 C18 C13 P3 -174.7(5) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C18 C13 P3 O17 67.4(5) . . . . ?
C18 C13 P3 O16 -172.5(4) . . . . ?
C18 C13 P3 O25 -52.5(5) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C13 P3 O17 -107.3(4) . . . . ?
C14 C13 P3 O16 12.8(5) . . . . ?
C14 C13 P3 O25 132.8(4) . . . . ?
C27 C26 C25 C30 0.0 . . . . ?
C27 C26 C25 P5 179.0(6) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C25 P5 O36 25.6(6) . . . . ?
C26 C25 P5 O52 145.8(5) . . . . ?
C26 C25 P5 O51 -93.5(5) . . . . ?
C25 C30 C29 C28 0.0 . . . . ?
C30 C25 P5 O36 -155.4(5) . . . . ?
C30 C25 P5 O52 -35.2(5) . . . . ?
C30 C25 P5 O51 85.5(5) . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C20 C19 P4 O19 -173.1(5) . . . . ?
C20 C19 P4 O24 67.8(6) . . . . ?
C20 C19 P4 O18 -52.1(6) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C24 C19 P4 O19 5.7(7) . . . . ?
C24 C19 P4 O24 -113.4(6) . . . . ?
C24 C19 P4 O18 126.7(6) . . . . ?
C57 C54 C55 N1 -173.3(15) . . . . ?
C57 C54 C53 C52 172.0(13) . . . . ?
C56 C52 C51 N1 174.3(16) . . . . ?
C56 C52 C53 C54 -176.2(14) . . . . ?
C54 C57 O65 V4 166.7(9) . . . . ?
C54 C57 O63 Nb1 -157.8(8) . . . . ?
C54 C55A N1A C51A 2(3) . . . . ?
C54 C57A O63 Nb1 158.4(8) . . . . ?
C54 C55 N1 C51 6(2) . . . . ?
C52 C56 O66 V7 -164.9(9) . . . . ?
C52 C56 O64 Nb2 155.5(8) . . . . ?
C52 C51A N1A C55A -2(3) . . . . ?
C52 C56A O66A V9 167.1(10) . . . . ?
C52 C56A O64 Nb2 -149.6(9) . . . . ?
C52 C51 N1 C55 -4(3) . . . . ?
C58 N6 C60 O68 -176(2) . . . . ?
C59 N6 C60 O68 -27(4) . . . . ?
C53A C54 C55A N1A -10(2) . . . . ?
C53A C54 C57A O65A -16(2) . . . . ?
C53A C54 C57A O63 159.0(14) . . . . ?
C53A C52 C51A N1A 10(2) . . . . ?
C53A C52 C56A O66A 14(2) . . . . ?
C53A C52 C56A O64 -160.1(15) . . . . ?
C51A C52 C53A C54 -17(2) . . . . ?
C51A C52 C56A O66A -155.1(15) . . . . ?
C51A C52 C56A O64 30(2) . . . . ?
C55A C54 C53A C52 18(2) . . . . ?
C55A C54 C57A O65A 155.4(16) . . . . ?
C55A C54 C57A O63 -29(2) . . . . ?
C57A C54 C53A C52 -170.8(13) . . . . ?
C57A C54 C55A N1A 178.0(16) . . . . ?
C56A C52 C53A C54 173.2(13) . . . . ?
C56A C52 C51A N1A 179.8(15) . . . . ?
C55 C54 C53 C52 9(2) . . . . ?
C51 C52 C53 C54 -6(2) . . . . ?
C53 C54 C55 N1 -9(2) . . . . ?
C53 C52 C51 N1 4(2) . . . . ?
O65 C57 C54 C55 -165.9(14) . . . . ?
O65 C57 C54 C53 31(2) . . . . ?
O65 C57 O63 Nb1 15(3) . . . . ?
O66 C56 C52 C51 167.2(14) . . . . ?
O66 C56 C52 C53 -23(2) . . . . ?
O66 C56 O64 Nb2 -23(2) . . . . ?
O65A C57A O63 Nb1 -27(3) . . . . ?
O66A C56A O64 Nb2 36(2) . . . . ?
O63 C57 C54 C55 7(2) . . . . ?
O63 C57 C54 C53 -156.5(15) . . . . ?
O63 C57 O65 V4 -6(2) . . . . ?
O64 C56 C52 C51 -12(2) . . . . ?
O64 C56 C52 C53 157.7(14) . . . . ?
O64 C56 O66 V7 14(2) . . . . ?
O64 C56A O66A V9 -18(2) . . . . ?
P3 C13 C14 C15 174.7(5) . . . . ?
P4 C19 C20 C21 178.8(7) . . . . ?
P4 C19 C24 C23 -178.8(7) . . . . ?
P5 C25 C30 C29 -179.0(6) . . . . ?
P1 C1 C6 C5 -174.7(6) . . . . ?
P2 C7 C12 C11 -175.1(5) . . . . ?
P2 C7 C8 C9 174.8(5) . . . . ?
P8 C43 C48 C47 178.1(6) . . . . ?
P7 C37 C42 C41 179.3(5) . . . . ?
V1 O21 S1 O22 54.0(6) . . . . ?
V1 O21 S1 O20 -64.7(6) . . . . ?
V1 O21 S1 O23 178.7(5) . . . . ?
V1 O12 P1 C1 -114.6(6) . . . . ?
V1 O12 P1 O13 -0.4(8) . . . . ?
V1 O12 P1 O27 125.6(6) . . . . ?
V5 O19 P4 C19 101.4(7) . . . . ?
V5 O19 P4 O24 -139.1(6) . . . . ?
V5 O19 P4 O18 -13.5(8) . . . . ?
V5 O20 S1 O21 65.5(5) . . . . ?
V5 O20 S1 O22 -53.3(6) . . . . ?
V5 O20 S1 O23 -177.8(4) . . . . ?
V4 O17 P3 C13 123.9(5) . . . . ?
V4 O17 P3 O16 6.8(6) . . . . ?
V4 O17 P3 O25 -118.9(5) . . . . ?
V4 O18 P4 C19 -128.3(6) . . . . ?
V4 O18 P4 O19 -9.9(7) . . . . ?
V4 O18 P4 O24 113.8(6) . . . . ?
V3 O15 P2 C7 92.1(6) . . . . ?
V3 O15 P2 O14 -23.1(7) . . . . ?
V3 O15 P2 O26 -149.6(5) . . . . ?
V3 O16 P3 C13 -97.6(6) . . . . ?
V3 O16 P3 O17 18.4(7) . . . . ?
V3 O16 P3 O25 144.5(5) . . . . ?
V2 O14 P2 C7 -128.5(5) . . . . ?
V2 O14 P2 O15 -11.9(6) . . . . ?
V2 O14 P2 O26 113.6(5) . . . . ?
V2 O13 P1 C1 117.7(6) . . . . ?
V2 O13 P1 O12 0.7(7) . . . . ?
V2 O13 P1 O27 -125.0(6) . . . . ?
V7 O53 P6 C31 -113.8(5) . . . . ?
V7 O53 P6 O37 129.0(5) . . . . ?
V7 O53 P6 O54 4.0(6) . . . . ?
V7 O52 P5 C25 135.0(5) . . . . ?
V7 O52 P5 O36 -108.1(6) . . . . ?
V7 O52 P5 O51 16.3(7) . . . . ?
V8 O55 P7 C37 -101.6(6) . . . . ?
V8 O55 P7 O38 142.0(6) . . . . ?
V8 O55 P7 O56 16.5(7) . . . . ?
V8 O54 P6 C31 92.3(5) . . . . ?
V8 O54 P6 O53 -23.7(6) . . . . ?
V8 O54 P6 O37 -148.8(5) . . . . ?
V12 O37 P6 C31 -92.1(6) . . . . ?
V12 O37 P6 O53 23.4(6) . . . . ?
V12 O37 P6 O54 148.8(5) . . . . ?
V12 O25 P3 C13 93.4(6) . . . . ?
V12 O25 P3 O17 -22.6(7) . . . . ?
V12 O25 P3 O16 -148.8(5) . . . . ?
V9 O56 P7 C37 121.1(6) . . . . ?
V9 O56 P7 O38 -122.3(6) . . . . ?
V9 O56 P7 O55 1.9(7) . . . . ?
V9 O57 P8 C43 -127.8(5) . . . . ?
V9 O57 P8 O39 113.4(6) . . . . ?
V9 O57 P8 O58 -10.3(7) . . . . ?
V11 O36 P5 C25 76.5(6) . . . . ?
V11 O36 P5 O52 -39.2(7) . . . . ?
V11 O36 P5 O51 -164.9(5) . . . . ?
V11 O24 P4 C19 -77.5(7) . . . . ?
V11 O24 P4 O19 162.9(5) . . . . ?
V11 O24 P4 O18 36.8(7) . . . . ?
V6 O60 S2 O61 101.5(11) . . . . ?
V6 O60 S2 O62 -141.8(10) . . . . ?
V6 O60 S2 O59 -15.4(12) . . . . ?
V6 O51 P5 C25 -95.7(6) . . . . ?
V6 O51 P5 O36 146.7(6) . . . . ?
V6 O51 P5 O52 20.9(7) . . . . ?
V13 O38 P7 C37 83.0(6) . . . . ?
V13 O38 P7 O55 -159.5(6) . . . . ?
V13 O38 P7 O56 -33.4(7) . . . . ?
V13 O26 P2 C7 -92.2(7) . . . . ?
V13 O26 P2 O15 149.8(6) . . . . ?
V13 O26 P2 O14 24.1(8) . . . . ?
V10 O58 P8 C43 95.9(6) . . . . ?
V10 O58 P8 O39 -146.7(5) . . . . ?
V10 O58 P8 O57 -21.6(7) . . . . ?
V10 O59 S2 O61 -149.6(10) . . . . ?
V10 O59 S2 O60 -28.6(11) . . . . ?
V10 O59 S2 O62 102.0(10) . . . . ?
V14 O39 P8 C43 -85.3(7) . . . . ?
V14 O39 P8 O58 157.9(6) . . . . ?
V14 O39 P8 O57 32.9(7) . . . . ?
V14 O27 P1 C1 72.9(6) . . . . ?
V14 O27 P1 O12 -167.4(5) . . . . ?
V14 O27 P1 O13 -41.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
