#------------------------------------------------------------------------------
#$Date: 2019-09-08 03:16:39 +0300 (Sun, 08 Sep 2019) $
#$Revision: 218077 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/23/1552303.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1552303
loop_
_publ_author_name
'Zhang, Li-Min'
'Zhou, Guodong'
'Zhou, Guoqing'
'Lee, Hung Kay'
'Zhao, Ni'
'Prezhdo, Oleg V.'
'Mak, Thomas C. W.'
_publ_section_title
;
 Core-Dependent Properties of Copper Nanoclusters: Valence-Pure
 Nanoclusters as NIR TADF Emitters and Mixed-Valence Ones as
 Semiconductors
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC03455B
_journal_year                    2019
_chemical_formula_moiety         '(V10 O28) 6(H3O)'
_chemical_formula_sum            'H18 O34 V10'
_chemical_formula_weight         1071.5375
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2019-04-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-04-03 deposited with the CCDC.    2019-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                83.426(2)
_cell_angle_beta                 87.127(2)
_cell_angle_gamma                71.045(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1593(8)
_cell_length_b                   10.2950(9)
_cell_length_c                   16.7352(13)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.43
_cell_volume                     1644.4(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.46
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52059
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.949
_diffrn_reflns_theta_min         2.120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.837
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172.0
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.963
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.303
_refine_ls_extinction_coef       0.0247(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7879
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0346
_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)+(0.0560P)²+1.7361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7027
_reflns_number_total             7879
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc03455b2.cif
_cod_data_source_block           hydronium
_cod_original_formula_sum        H18V10O34
_cod_database_code               1552303
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O37A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O37A) = Uanis(O37B)
3. Others
 Sof(O37B)=1-FVAR(1)
 Sof(O37A)=FVAR(1)
4.a Riding coordinates:
 O29(H29A,H29B,H29C), O30(H30A,H30B,H30C), O31(H31A,H31B,H31C), O32(H32A,H32B,
 H32C), O33(H33A,H33B,H33C), O34(H34A,H34B,H34C), O35(H35A,H35B,H35C), O36(H36A,
 H36B,H36C), O38(H38A,H38B,H38C), O39(H39A,H39B,H39C), O40(H40A,H40B,H40C),
 O37A(H37A,H37B,H37C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7639(3) -0.0024(2) 0.51605(14) 0.0360(5) Uani 1 1 d . . . . .
O2 O 0.5650(2) 0.16826(18) 0.60436(11) 0.0201(4) Uani 1 1 d . . . . .
O3 O 0.63345(19) 0.34072(18) 0.69041(10) 0.0185(4) Uani 1 1 d . . . . .
O4 O 0.3801(2) 0.3090(2) 0.70938(12) 0.0298(5) Uani 1 1 d . . . . .
O5 O 0.1388(2) 0.5501(2) 0.63449(13) 0.0335(5) Uani 1 1 d . . . . .
O6 O 0.2060(2) 0.7650(2) 0.55866(12) 0.0235(4) Uani 1 1 d . . . . .
O7 O 0.13854(18) 0.5911(2) 0.47304(12) 0.0215(4) Uani 1 1 d . . . . .
O8 O 0.17733(19) 0.81883(19) 0.40104(12) 0.0220(4) Uani 1 1 d . . . . .
O9 O 0.1040(2) 0.6441(2) 0.31374(13) 0.0294(5) Uani 1 1 d . . . . .
O10 O 0.32903(19) 0.43468(19) 0.38183(11) 0.0195(4) Uani 1 1 d . . . . .
O11 O 0.58708(18) 0.45503(18) 0.37690(10) 0.0157(3) Uani 1 1 d . . . . .
O12 O 0.5412(2) 0.22132(18) 0.44727(11) 0.0204(4) Uani 1 1 d . . . . .
O13 O 0.35127(18) 0.38554(18) 0.54426(10) 0.0160(3) Uani 1 1 d . . . . .
O14 O 0.39448(17) 0.60530(17) 0.46801(10) 0.0133(3) Uani 1 1 d . . . . .
O15 O 0.5111(2) 0.2748(2) 0.05559(13) 0.0302(5) Uani 1 1 d . . . . .
O16 O 0.67447(19) 0.0706(2) 0.15934(11) 0.0218(4) Uani 1 1 d . . . . .
O17 O 0.8232(2) -0.1210(2) 0.27198(12) 0.0309(5) Uani 1 1 d . . . . .
O18 O 1.0469(2) -0.16982(19) 0.15806(11) 0.0204(4) Uani 1 1 d . . . . .
O19 O 1.01318(18) -0.22354(17) 0.00637(11) 0.0162(3) Uani 1 1 d . . . . .
O20 O 1.26407(19) -0.21830(18) 0.05236(11) 0.0196(4) Uani 1 1 d . . . . .
O21 O 1.35161(18) -0.01790(19) -0.01146(11) 0.0194(4) Uani 1 1 d . . . . .
O22 O 1.19496(19) 0.17830(19) -0.11865(11) 0.0203(4) Uani 1 1 d . . . . .
O23 O 1.2415(2) 0.2451(2) 0.02531(13) 0.0273(4) Uani 1 1 d . . . . .
O24 O 1.0029(2) 0.2960(2) 0.14800(13) 0.0289(5) Uani 1 1 d . . . . .
O25 O 0.76518(19) 0.27545(19) 0.09406(12) 0.0211(4) Uani 1 1 d . . . . .
O26 O 0.9212(2) 0.0785(2) 0.19943(11) 0.0208(4) Uani 1 1 d . . . . .
O27 O 1.13250(18) 0.04188(18) 0.09181(10) 0.0153(3) Uani 1 1 d . . . . .
O28 O 0.89383(17) 0.02334(17) 0.05226(10) 0.0143(3) Uani 1 1 d . . . . .
O29 O 1.0146(3) 0.0945(3) 0.34737(15) 0.0397(6) Uani 1 1 d . . . . .
H29A H 0.927610 0.132159 0.389321 0.060 Uiso 1 1 d R . . . .
H29B H 0.977150 0.096049 0.286661 0.060 Uiso 1 1 d R . . . .
H29C H 1.075970 -0.012571 0.368801 0.060 Uiso 1 1 d R . . . .
O30 O 0.1359(3) 0.5167(2) 0.08379(16) 0.0466(6) Uani 1 1 d . . . . .
H30A H 0.150138 0.420356 0.058163 0.070 Uiso 1 1 d R . . . .
H30B H 0.080278 0.605726 0.042803 0.070 Uiso 1 1 d R . . . .
H30C H 0.081568 0.517516 0.142273 0.070 Uiso 1 1 d R . . . .
O31 O 0.3167(4) 0.2417(4) 0.1940(2) 0.0664(9) Uani 1 1 d . . . . .
H31A H 0.347832 0.162681 0.182149 0.100 Uiso 1 1 d R . . . .
H31B H 0.370042 0.266681 0.211149 0.100 Uiso 1 1 d R . . . .
H31C H 0.206032 0.285281 0.227049 0.100 Uiso 1 1 d R . . . .
O32 O 0.4999(3) 0.0643(3) 0.31600(19) 0.0571(8) Uani 1 1 d . . . . .
H32A H 0.584263 0.045185 0.274782 0.086 Uiso 1 1 d R . . . .
H32B H 0.468283 -0.022115 0.345702 0.086 Uiso 1 1 d R . . . .
H32C H 0.511713 0.129355 0.360932 0.086 Uiso 1 1 d R . . . .
O33 O 0.4060(3) 0.6955(3) 0.74891(17) 0.0591(8) Uani 1 1 d . . . . .
H33A H 0.293688 0.745172 0.757815 0.089 Uiso 1 1 d R . . . .
H33B H 0.347778 0.624612 0.769305 0.089 Uiso 1 1 d R . . . .
H33C H 0.373618 0.639503 0.706025 0.089 Uiso 1 1 d R . . . .
O34 O 0.6302(4) 0.5610(3) 0.09146(18) 0.0648(9) Uani 1 1 d . . . . .
H34A H 0.663430 0.449280 0.088020 0.097 Uiso 1 1 d R . . . .
H34B H 0.638280 0.615280 0.032170 0.097 Uiso 1 1 d R . . . .
H34C H 0.692410 0.585960 0.135440 0.097 Uiso 1 1 d R . . . .
O35 O 0.5076(3) 0.8601(3) 0.12953(17) 0.0550(8) Uani 1 1 d . . . . .
H35A H 0.600601 0.872372 0.154236 0.083 Uiso 1 1 d R . . . .
H35B H 0.464971 0.914592 0.071326 0.083 Uiso 1 1 d R . . . .
H35C H 0.432191 0.886202 0.179406 0.083 Uiso 1 1 d R . . . .
O36 O 0.2786(2) 0.9538(2) 0.23731(13) 0.0359(5) Uani 1 1 d . . . . .
H36A H 0.286702 0.845994 0.257001 0.054 Uiso 1 1 d R . . . .
H36B H 0.210932 0.991614 0.184891 0.054 Uiso 1 1 d R . . . .
H36C H 0.236712 1.017914 0.286761 0.054 Uiso 1 1 d R . . . .
O38 O 0.6286(4) 0.4765(3) 0.83145(18) 0.0585(8) Uani 1 1 d . . . . .
H38A H 0.559642 0.576990 0.805638 0.088 Uiso 1 1 d R . . . .
H38B H 0.548392 0.450340 0.870328 0.088 Uiso 1 1 d R . . . .
H38C H 0.636382 0.415830 0.780328 0.088 Uiso 1 1 d R . . . .
O39 O 0.0895(4) 0.4324(3) 0.79296(18) 0.0575(8) Uani 1 1 d . . . . .
H39A H 0.164416 0.408119 0.742630 0.086 Uiso 1 1 d R . . . .
H39B H 0.146186 0.335189 0.828470 0.086 Uiso 1 1 d R . . . .
H39C H 0.078616 0.535059 0.810790 0.086 Uiso 1 1 d R . . . .
O40 O 0.1494(2) 0.2576(2) 0.55991(15) 0.0370(5) Uani 1 1 d . . . . .
H40A H 0.174291 0.163514 0.528962 0.056 Uiso 1 1 d R . . . .
H40B H 0.047661 0.331544 0.541592 0.056 Uiso 1 1 d R . . . .
H40C H 0.143951 0.226544 0.624802 0.056 Uiso 1 1 d R . . . .
O37A O 0.1428(7) 0.2936(7) 0.3614(7) 0.065(2) Uani 0.699(19) 1 d . U P A 1
H37A H 0.216569 0.265441 0.311124 0.098 Uiso 1 1 d R . . A 1
H37B H 0.063489 0.394091 0.344854 0.098 Uiso 1 1 d R . . A 1
H37C H 0.091779 0.213971 0.375964 0.098 Uiso 1 1 d R . . A 1
O37B O 0.1506(18) 0.3145(18) 0.3217(15) 0.065(2) Uani 0.301(19) 1 d . . P A 2
V1 V 0.48112(4) 0.33908(4) 0.63787(3) 0.01621(11) Uani 1 1 d . . . . .
V2 V 0.70413(5) 0.15959(4) 0.52695(3) 0.02132(12) Uani 1 1 d . . . . .
V3 V 0.46066(4) 0.39248(4) 0.44790(2) 0.01322(10) Uani 1 1 d . . . . .
V4 V 0.21926(4) 0.63895(4) 0.37689(3) 0.01807(11) Uani 1 1 d . . . . .
V5 V 0.23909(4) 0.58128(5) 0.56235(3) 0.01862(11) Uani 1 1 d . . . . .
V6 V 0.84453(5) -0.05612(5) 0.18184(3) 0.01938(11) Uani 1 1 d . . . . .
V7 V 1.09608(4) -0.12016(4) 0.06554(2) 0.01361(10) Uani 1 1 d . . . . .
V8 V 1.19304(4) 0.12916(4) -0.01019(3) 0.01609(11) Uani 1 1 d . . . . .
V9 V 0.94956(4) 0.18589(4) 0.10944(3) 0.01668(11) Uani 1 1 d . . . . .
V10 V 0.66623(4) 0.16787(5) 0.05910(3) 0.01921(11) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
V1 O2 V2 114.89(9) . .
V1 O3 V4 114.84(9) . 2_666
V5 O6 V2 114.86(10) . 2_666
V5 O7 V4 114.33(10) . .
V2 O8 V4 113.47(10) 2_666 .
V3 O10 V4 110.87(9) . .
V3 O11 V1 108.70(8) . 2_666
V3 O11 V5 107.04(8) . 2_666
V5 O11 V1 101.15(8) 2_666 2_666
V3 O12 V2 108.94(9) . .
V1 O13 V5 99.61(8) . .
V3 O13 V1 107.39(8) . .
V3 O13 V5 107.60(8) . .
V1 O14 V2 85.74(6) 2_666 2_666
V1 O14 V4 86.12(6) 2_666 .
V2 O14 V4 83.23(6) 2_666 .
V3 O14 V1 93.54(6) 2_666 2_666
V3 O14 V1 92.88(6) . 2_666
V3 O14 V2 170.33(9) . 2_666
V3 O14 V2 87.92(6) 2_666 2_666
V3 O14 V3 101.72(7) 2_666 .
V3 O14 V4 171.15(9) 2_666 .
V3 O14 V4 87.13(6) . .
V3 O14 V5 93.29(6) 2_666 .
V3 O14 V5 93.47(6) . .
V5 O14 V1 169.55(9) . 2_666
V5 O14 V2 86.60(6) . 2_666
V5 O14 V4 85.91(6) . .
V6 O16 V10 113.49(10) . .
V7 O18 V6 110.57(9) . .
V7 O19 V8 106.65(8) . 2_755
V7 O19 V9 108.44(8) . 2_755
V9 O19 V8 100.08(8) 2_755 2_755
V7 O20 V10 110.12(9) . 2_755
V8 O21 V10 114.58(9) . 2_755
V8 O22 V6 114.70(9) . 2_755
V9 O25 V10 114.75(10) . .
V9 O26 V6 115.60(10) . .
V7 O27 V8 106.90(8) . .
V7 O27 V9 107.91(8) . .
V9 O27 V8 99.38(8) . .
V7 O28 V6 87.82(6) . .
V7 O28 V6 170.20(9) 2_755 .
V7 O28 V7 101.97(7) . 2_755
V7 O28 V8 93.01(6) 2_755 2_755
V7 O28 V8 93.39(6) . 2_755
V7 O28 V9 92.89(6) 2_755 .
V7 O28 V9 93.20(6) . .
V7 O28 V10 170.68(9) . .
V7 O28 V10 87.34(6) 2_755 .
V8 O28 V6 86.81(6) 2_755 .
V8 O28 V9 170.05(9) 2_755 .
V8 O28 V10 86.52(6) 2_755 .
V9 O28 V6 86.01(6) . .
V9 O28 V10 85.77(6) . .
V10 O28 V6 82.87(6) . .
O2 V1 O11 153.98(8) . 2_666
O2 V1 O13 89.15(8) . .
O2 V1 O14 80.08(7) . 2_666
O2 V1 V2 32.85(6) . .
O2 V1 V5 129.39(6) . .
O3 V1 O2 94.61(8) . .
O3 V1 O11 90.45(8) . 2_666
O3 V1 O13 154.51(8) . .
O3 V1 O14 80.55(7) . 2_666
O3 V1 V2 82.97(6) . .
O3 V1 V5 129.81(6) . .
O4 V1 O2 102.62(10) . .
O4 V1 O3 103.49(10) . .
O4 V1 O11 100.95(10) . 2_666
O4 V1 O13 100.23(9) . .
O4 V1 O14 174.83(9) . 2_666
O4 V1 V2 135.26(8) . .
O4 V1 V5 90.49(8) . .
O11 V1 O13 75.92(7) 2_666 .
O11 V1 O14 75.61(7) 2_666 2_666
O11 V1 V2 123.46(5) 2_666 .
O11 V1 V5 39.36(5) 2_666 .
O13 V1 O14 75.29(7) . 2_666
O13 V1 V2 86.75(5) . .
O13 V1 V5 40.24(5) . .
O14 V1 V2 47.88(4) 2_666 .
O14 V1 V5 84.41(4) 2_666 .
V5 V1 V2 119.464(18) . .
O1 V2 O2 102.71(11) . .
O1 V2 O6 101.70(11) . 2_666
O1 V2 O8 103.33(11) . 2_666
O1 V2 O12 100.13(10) . .
O1 V2 O14 174.55(10) . 2_666
O1 V2 V1 134.85(10) . .
O1 V2 V3 131.53(9) . .
O1 V2 V4 136.83(9) . 2_666
O1 V2 V5 133.36(10) . 2_666
O2 V2 O6 153.88(8) . 2_666
O2 V2 O12 84.06(8) . .
O2 V2 O14 78.02(7) . 2_666
O2 V2 V1 32.26(6) . .
O2 V2 V3 78.84(6) . .
O2 V2 V4 84.96(6) . 2_666
O2 V2 V5 123.62(6) . 2_666
O6 V2 O12 82.64(8) 2_666 .
O6 V2 O14 76.80(7) 2_666 2_666
O6 V2 V1 123.18(6) 2_666 .
O6 V2 V3 78.09(6) 2_666 .
O6 V2 V4 83.59(6) 2_666 2_666
O6 V2 V5 31.75(6) 2_666 2_666
O8 V2 O2 92.54(9) 2_666 .
O8 V2 O6 90.76(9) 2_666 2_666
O8 V2 O12 156.47(8) 2_666 .
O8 V2 O14 81.98(7) 2_666 2_666
O8 V2 V1 82.34(6) 2_666 .
O8 V2 V3 125.11(6) 2_666 .
O8 V2 V4 33.50(6) 2_666 2_666
O8 V2 V5 81.43(6) 2_666 2_666
O12 V2 O14 74.53(7) . 2_666
O12 V2 V1 82.49(5) . .
O12 V2 V3 31.40(5) . .
O12 V2 V4 123.00(5) . 2_666
O12 V2 V5 81.16(5) . 2_666
O14 V2 V1 46.38(4) 2_666 .
O14 V2 V3 43.14(4) 2_666 .
O14 V2 V4 48.48(4) 2_666 2_666
O14 V2 V5 45.60(4) 2_666 2_666
V1 V2 V5 91.747(16) . 2_666
V3 V2 V1 61.871(14) . .
V3 V2 V4 91.616(17) . 2_666
V3 V2 V5 61.221(14) . 2_666
V4 V2 V1 60.691(15) 2_666 .
V4 V2 V5 60.099(15) 2_666 2_666
O10 V3 O11 96.27(8) . .
O10 V3 O13 97.27(9) . .
O10 V3 O14 87.04(8) . .
O10 V3 O14 165.30(8) . 2_666
O10 V3 V2 145.74(6) . .
O10 V3 V4 38.15(6) . .
O11 V3 O13 155.47(8) . .
O11 V3 O14 80.64(7) . 2_666
O11 V3 O14 80.03(7) . .
O11 V3 V2 90.59(5) . .
O11 V3 V4 89.24(5) . .
O12 V3 O10 106.09(9) . .
O12 V3 O11 97.91(9) . .
O12 V3 O13 97.85(9) . .
O12 V3 O14 88.59(8) . 2_666
O12 V3 O14 166.87(8) . .
O12 V3 V2 39.66(6) . .
O12 V3 V4 144.23(7) . .
O13 V3 O14 81.08(7) . 2_666
O13 V3 O14 80.35(7) . .
O13 V3 V2 89.64(5) . .
O13 V3 V4 88.88(5) . .
O14 V3 O14 78.28(7) 2_666 .
O14 V3 V2 48.94(5) 2_666 .
O14 V3 V2 127.22(5) . .
O14 V3 V4 127.17(5) 2_666 .
O14 V3 V4 48.90(5) . .
V2 V3 V4 176.056(18) . .
O3 V4 O10 83.90(8) 2_666 .
O3 V4 O14 77.78(7) 2_666 .
O3 V4 V2 83.08(6) 2_666 2_666
O3 V4 V3 79.62(6) 2_666 .
O3 V4 V5 123.61(6) 2_666 .
O7 V4 O3 155.14(8) . 2_666
O7 V4 O10 84.98(8) . .
O7 V4 O14 77.89(7) . .
O7 V4 V2 84.56(6) . 2_666
O7 V4 V3 79.41(6) . .
O7 V4 V5 32.52(6) . .
O8 V4 O3 90.14(8) . 2_666
O8 V4 O7 91.16(9) . .
O8 V4 O10 156.25(8) . .
O8 V4 O14 81.32(7) . .
O8 V4 V2 33.03(6) . 2_666
O8 V4 V3 125.29(6) . .
O8 V4 V5 81.55(6) . .
O9 V4 O3 102.47(10) . 2_666
O9 V4 O7 101.16(10) . .
O9 V4 O8 104.97(10) . .
O9 V4 O10 98.77(10) . .
O9 V4 O14 173.69(9) . .
O9 V4 V2 138.00(8) . 2_666
O9 V4 V3 129.74(8) . .
O9 V4 V5 133.65(8) . .
O10 V4 O14 74.95(7) . .
O10 V4 V2 123.22(5) . 2_666
O10 V4 V3 30.98(5) . .
O10 V4 V5 82.70(5) . .
O14 V4 V2 48.29(4) . 2_666
O14 V4 V3 43.98(4) . .
O14 V4 V5 45.84(4) . .
V2 V4 V5 60.590(15) 2_666 .
V3 V4 V2 92.260(16) . 2_666
V3 V4 V5 62.014(14) . .
O5 V5 O6 103.58(11) . .
O5 V5 O7 102.54(10) . .
O5 V5 O11 99.82(10) . 2_666
O5 V5 O13 99.12(10) . .
O5 V5 O14 174.18(9) . .
O5 V5 V1 89.05(8) . .
O5 V5 V2 136.78(9) . 2_666
O5 V5 V4 135.58(9) . .
O6 V5 O7 95.34(9) . .
O6 V5 O11 90.60(8) . 2_666
O6 V5 O13 155.30(8) . .
O6 V5 O14 80.61(8) . .
O6 V5 V1 130.08(7) . .
O6 V5 V2 33.39(6) . 2_666
O6 V5 V4 84.14(6) . .
O7 V5 O11 154.77(8) . 2_666
O7 V5 O13 89.04(8) . .
O7 V5 O14 80.89(7) . .
O7 V5 V1 129.19(6) . .
O7 V5 V2 83.86(6) . 2_666
O7 V5 V4 33.14(6) . .
O11 V5 O13 75.95(7) 2_666 .
O11 V5 O14 75.92(7) 2_666 .
O11 V5 V1 39.49(5) 2_666 .
O11 V5 V2 87.83(5) 2_666 2_666
O11 V5 V4 124.08(5) 2_666 .
O13 V5 O14 76.10(7) . .
O13 V5 V1 40.15(5) . .
O13 V5 V2 123.89(5) . 2_666
O13 V5 V4 86.45(5) . .
O14 V5 V1 85.14(5) . .
O14 V5 V2 47.80(4) . 2_666
O14 V5 V4 48.25(4) . .
V1 V5 V2 120.044(18) . 2_666
V1 V5 V4 119.448(17) . .
V4 V5 V2 59.309(14) . 2_666
O16 V6 O18 155.92(8) . .
O16 V6 O22 90.29(9) . 2_755
O16 V6 O26 92.60(9) . .
O16 V6 O28 81.96(7) . .
O16 V6 V7 125.25(6) . .
O16 V6 V9 82.79(6) . .
O16 V6 V10 33.49(6) . .
O17 V6 O16 102.88(10) . .
O17 V6 O18 101.13(10) . .
O17 V6 O22 102.34(10) . 2_755
O17 V6 O26 102.46(10) . .
O17 V6 O28 175.14(10) . .
O17 V6 V7 131.86(8) . .
O17 V6 V9 134.34(8) . .
O17 V6 V10 136.35(8) . .
O18 V6 O28 74.02(7) . .
O18 V6 V7 30.72(5) . .
O18 V6 V9 81.73(5) . .
O18 V6 V10 122.52(5) . .
O22 V6 O18 82.88(8) 2_755 .
O22 V6 O28 76.98(7) 2_755 .
O22 V6 V7 78.35(6) 2_755 .
O22 V6 V9 123.09(6) 2_755 .
O22 V6 V10 84.11(6) 2_755 .
O26 V6 O18 83.90(8) . .
O26 V6 O22 153.71(8) . 2_755
O26 V6 O28 77.57(7) . .
O26 V6 V7 78.68(6) . .
O26 V6 V9 31.99(6) . .
O26 V6 V10 84.00(6) . .
O28 V6 V7 43.30(4) . .
O28 V6 V9 46.11(4) . .
O28 V6 V10 48.50(4) . .
V7 V6 V9 61.603(14) . .
V10 V6 V7 91.794(17) . .
V10 V6 V9 60.336(15) . .
O18 V7 O19 97.58(9) . .
O18 V7 O20 106.86(9) . .
O18 V7 O27 97.14(9) . .
O18 V7 O28 87.58(8) . .
O18 V7 O28 165.61(8) . 2_755
O18 V7 V6 38.70(6) . .
O18 V7 V10 145.42(7) . 2_755
O19 V7 O28 80.74(7) . .
O19 V7 O28 80.12(7) . 2_755
O19 V7 V6 90.39(5) . .
O19 V7 V10 88.72(5) . 2_755
O20 V7 O19 96.86(8) . .
O20 V7 O27 97.17(8) . .
O20 V7 O28 165.56(8) . .
O20 V7 O28 87.53(8) . 2_755
O20 V7 V6 145.56(7) . .
O20 V7 V10 38.56(6) . 2_755
O27 V7 O19 155.75(8) . .
O27 V7 O28 80.84(7) . 2_755
O27 V7 O28 80.74(7) . .
O27 V7 V6 89.14(5) . .
O27 V7 V10 90.02(5) . 2_755
O28 V7 O28 78.03(7) . 2_755
O28 V7 V6 126.91(5) 2_755 .
O28 V7 V6 48.88(5) . .
O28 V7 V10 127.00(5) . 2_755
O28 V7 V10 48.97(5) 2_755 2_755
V10 V7 V6 175.879(18) 2_755 .
O19 V8 O28 76.39(7) 2_755 2_755
O19 V8 V9 39.61(5) 2_755 .
O19 V8 V10 124.25(5) 2_755 2_755
O21 V8 O19 155.45(8) . 2_755
O21 V8 O22 94.73(9) . .
O21 V8 O27 89.84(8) . .
O21 V8 O28 80.72(7) . 2_755
O21 V8 V9 130.12(6) . .
O21 V8 V10 33.31(6) . 2_755
O22 V8 O19 90.17(8) . 2_755
O22 V8 O27 155.49(8) . .
O22 V8 O28 80.43(7) . 2_755
O22 V8 V9 129.77(6) . .
O22 V8 V10 83.55(6) . 2_755
O23 V8 O19 98.49(9) . 2_755
O23 V8 O21 103.88(10) . .
O23 V8 O22 102.44(10) . .
O23 V8 O27 99.78(9) . .
O23 V8 O28 174.22(9) . 2_755
O23 V8 V9 88.92(8) . .
O23 V8 V10 137.00(8) . 2_755
O27 V8 O19 76.38(7) . 2_755
O27 V8 O28 76.57(7) . 2_755
O27 V8 V9 40.28(5) . .
O27 V8 V10 87.25(5) . 2_755
O28 V8 V9 85.42(5) 2_755 .
O28 V8 V10 47.91(4) 2_755 2_755
V9 V8 V10 119.995(17) . 2_755
O19 V9 O27 77.09(7) 2_755 .
O19 V9 O28 75.94(7) 2_755 .
O19 V9 V6 123.81(5) 2_755 .
O19 V9 V8 40.31(5) 2_755 .
O19 V9 V10 86.70(5) 2_755 .
O24 V9 O19 102.01(10) . 2_755
O24 V9 O25 103.76(10) . .
O24 V9 O26 101.57(10) . .
O24 V9 O27 99.59(9) . .
O24 V9 O28 175.14(9) . .
O24 V9 V6 133.84(8) . .
O24 V9 V8 90.97(8) . .
O24 V9 V10 136.72(8) . .
O25 V9 O19 90.23(8) . 2_755
O25 V9 O26 93.92(9) . .
O25 V9 O27 155.32(8) . .
O25 V9 O28 80.74(7) . .
O25 V9 V6 83.03(6) . .
O25 V9 V8 130.53(6) . .
O25 V9 V10 33.20(6) . .
O26 V9 O19 154.32(8) . 2_755
O26 V9 O27 89.11(8) . .
O26 V9 O28 79.74(7) . .
O26 V9 V6 32.41(6) . .
O26 V9 V8 129.42(6) . .
O26 V9 V10 83.08(6) . .
O27 V9 O28 75.71(7) . .
O27 V9 V6 86.59(5) . .
O27 V9 V8 40.33(5) . .
O27 V9 V10 123.62(5) . .
O28 V9 V6 47.88(4) . .
O28 V9 V8 84.65(5) . .
O28 V9 V10 47.94(4) . .
V8 V9 V6 119.363(17) . .
V8 V9 V10 119.354(18) . .
V10 V9 V6 58.988(14) . .
O15 V10 O16 103.82(10) . .
O15 V10 O20 99.55(10) . 2_755
O15 V10 O21 102.84(10) . 2_755
O15 V10 O25 101.32(10) . .
O15 V10 O28 174.54(9) . .
O15 V10 V6 136.80(8) . .
O15 V10 V7 130.86(8) . 2_755
O15 V10 V8 134.89(8) . 2_755
O15 V10 V9 133.34(8) . .
O16 V10 O20 156.60(8) . 2_755
O16 V10 O21 90.21(9) . 2_755
O16 V10 O25 91.80(9) . .
O16 V10 O28 81.63(7) . .
O16 V10 V6 33.02(6) . .
O16 V10 V7 125.32(6) . 2_755
O16 V10 V8 81.12(6) . 2_755
O16 V10 V9 82.77(6) . .
O20 V10 O28 75.01(7) 2_755 .
O20 V10 V6 123.64(5) 2_755 .
O20 V10 V7 31.32(5) 2_755 2_755
O20 V10 V8 81.54(5) 2_755 2_755
O20 V10 V9 82.15(5) 2_755 .
O21 V10 O20 83.35(8) 2_755 2_755
O21 V10 O28 77.21(7) 2_755 .
O21 V10 V6 84.24(6) 2_755 .
O21 V10 V7 78.60(6) 2_755 2_755
O21 V10 V8 32.11(5) 2_755 2_755
O21 V10 V9 123.50(6) 2_755 .
O25 V10 O20 84.80(8) . 2_755
O25 V10 O21 154.52(8) . 2_755
O25 V10 O28 77.97(7) . .
O25 V10 V6 83.70(6) . .
O25 V10 V7 79.56(6) . 2_755
O25 V10 V8 123.54(6) . 2_755
O25 V10 V9 32.05(6) . .
O28 V10 V6 48.64(4) . .
O28 V10 V7 43.69(4) . 2_755
O28 V10 V8 45.57(4) . 2_755
O28 V10 V9 46.29(4) . .
V6 V10 V8 60.747(15) . 2_755
V6 V10 V9 60.676(14) . .
V7 V10 V6 92.327(17) 2_755 .
V7 V10 V8 61.396(13) 2_755 2_755
V7 V10 V9 61.796(14) 2_755 .
V9 V10 V8 91.686(16) . 2_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 V2 1.608(2) .
O2 V1 1.8269(19) .
O2 V2 1.856(2) .
O3 V1 1.8235(18) .
O3 V4 1.8794(19) 2_666
O4 V1 1.606(2) .
O5 V5 1.612(2) .
O6 V2 1.888(2) 2_666
O6 V5 1.805(2) .
O7 V4 1.8581(19) .
O7 V5 1.8272(19) .
O8 V2 1.826(2) 2_666
O8 V4 1.8483(19) .
O9 V4 1.600(2) .
O10 V3 1.6912(18) .
O10 V4 2.0295(19) .
O11 V1 1.9943(18) 2_666
O11 V3 1.9197(18) .
O11 V5 1.9890(18) 2_666
O12 V2 2.0649(19) .
O12 V3 1.6857(18) .
O13 V1 2.0122(18) .
O13 V3 1.9200(18) .
O13 V5 2.0160(18) .
O14 V1 2.2536(17) 2_666
O14 V2 2.3091(17) 2_666
O14 V3 2.1343(17) .
O14 V3 2.0937(17) 2_666
O14 V4 2.3161(17) .
O14 V5 2.2272(16) .
O15 V10 1.602(2) .
O16 V6 1.821(2) .
O16 V10 1.844(2) .
O17 V6 1.612(2) .
O18 V6 2.054(2) .
O18 V7 1.6779(18) .
O19 V7 1.9313(18) .
O19 V8 2.0039(18) 2_755
O19 V9 1.9747(18) 2_755
O20 V7 1.6956(18) .
O20 V10 2.0335(19) 2_755
O21 V8 1.8185(18) .
O21 V10 1.8790(19) 2_755
O22 V6 1.8805(19) 2_755
O22 V8 1.8286(19) .
O23 V8 1.6098(19) .
O24 V9 1.611(2) .
O25 V9 1.8158(19) .
O25 V10 1.8735(19) .
O26 V6 1.8529(19) .
O26 V9 1.8316(19) .
O27 V7 1.9231(17) .
O27 V8 2.0005(18) .
O27 V9 1.9985(18) .
O28 V6 2.3181(17) .
O28 V7 2.1101(17) .
O28 V7 2.1182(17) 2_755
O28 V8 2.2259(17) 2_755
O28 V9 2.2523(17) .
O28 V10 2.3132(17) .
V1 V2 3.1045(6) .
V1 V5 3.0769(6) .
V2 V3 3.0603(6) .
V2 V4 3.0718(6) 2_666
V2 V5 3.1118(7) 2_666
V3 V4 3.0699(6) .
V4 V5 3.0967(7) .
V6 V7 3.0748(6) .
V6 V9 3.1177(6) .
V6 V10 3.0648(6) .
V7 V10 3.0631(6) 2_755
V8 V9 3.0496(6) .
V8 V10 3.1114(6) 2_755
V9 V10 3.1073(6) .
