#------------------------------------------------------------------------------
#$Date: 2020-03-05 01:03:29 +0100 (jue 05 de mar de 2020) $
#$Revision: 248923 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/33/7703334.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_7703334
loop_
_publ_author_name
'Maurya, Mannar R.'
'Tomar, Reshu'
'Avecilla, Fernando'
'Ribeiro, Nádia'
'Carvalho, M Fernanda N N'
'Kuznetsov, Maxim L.'
'Correia, Isabel'
'Pessoa, João Costa'
_publ_section_title
;
 Trinuclear vanadium(iv) and vanadium(v) complexes derived from
 2,4,6-triacetylphloroglucinol and study of their peroxidase mimicking
 activity.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2589
_journal_page_last               2609
_journal_paper_doi               10.1039/c9dt04415a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C33 H27 Cs2.5 N6 O14 V3, Cs0.5 H4 O2, 3(H2 O)'
_chemical_formula_sum            'C33 H38 Cs3 N6 O19 V3'
_chemical_formula_weight         1374.24
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-01-09 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.0890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.6152(5)
_cell_length_b                   22.3867(7)
_cell_length_c                   24.7720(7)
_cell_measurement_reflns_used    110370
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      47.942
_cell_measurement_theta_min      4.925
_cell_volume                     9174.4(5)
_computing_cell_refinement
'SAINT V7.68A (Bruker: Madison, 2009 ) in Apex2 suite'
_computing_data_collection       'Apex2, Bruker Instrument Service v2010, 1-2'
_computing_data_reduction
'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement
'XL V2015/4 (G. M. Sheldrick, Acta Cryst. (2015). C71, 3--8)'
_computing_structure_solution
'XS V2015/1 (G. M. Sheldrick, Acta Cryst. (2015). C71, 3--8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            108366
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    3.024
_exptl_absorpt_correction_T_max  0.6465
_exptl_absorpt_correction_T_min  0.5104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5312
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.165
_refine_diff_density_min         -1.771
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         9387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0461P)²+23.6807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                7623
_reflns_number_total             9387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt04415a2.cif
_cod_data_source_block           compound13a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703333--7703335.cif.
;
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7703334
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cs1 Cs 0.772218(18) -0.047141(15) -0.072327(12) 0.03327(9) Uani 1 1 d .
V1 V 0.63026(4) -0.32376(3) 0.11986(3) 0.02145(17) Uani 1 1 d .
O1 O 0.58620(19) -0.38348(14) 0.08401(13) 0.0274(7) Uani 1 1 d .
O1W O 0.7674(2) 0.00634(16) 0.31073(15) 0.0302(8) Uani 1 1 d .
H1WA H 0.813(4) 0.010(3) 0.307(2) 0.039(17) Uiso 1 1 d .
H1WB H 0.737(4) 0.003(3) 0.279(3) 0.046(18) Uiso 1 1 d .
N1 N 0.6070(2) -0.24595(17) 0.16040(14) 0.0218(8) Uani 1 1 d .
C1 C 0.6058(3) -0.2160(2) 0.04790(17) 0.0210(9) Uani 1 1 d .
Cs2 Cs 0.5000 0.00169(2) 0.2500 0.03807(12) Uani 1 2 d S
V2 V 0.58202(4) -0.14763(3) -0.14024(3) 0.02050(17) Uani 1 1 d .
O2 O 0.72621(18) -0.32880(14) 0.13185(12) 0.0260(7) Uani 1 1 d .
O2W O 0.9603(3) -0.02715(19) 0.06825(18) 0.0501(10) Uani 1 1 d G
H2WA H 0.9934 -0.0505 0.0607 0.075 Uiso 1 1 d G
H2WB H 0.9490 0.0018 0.0446 0.075 Uiso 1 1 d G
N2 N 0.5986(2) -0.25553(18) 0.21432(14) 0.0244(8) Uani 1 1 d .
C2 C 0.6029(2) -0.17288(19) 0.08915(17) 0.0188(9) Uani 1 1 d .
Cs3 Cs 0.683291(16) 0.138332(13) 0.239415(11) 0.02300(8) Uani 1 1 d .
V3 V 0.68040(5) -0.00262(3) 0.13937(3) 0.02100(17) Uani 1 1 d .
O3 O 0.59284(18) -0.27276(13) 0.05522(12) 0.0220(7) Uani 1 1 d .
O3W O 0.7058(3) 0.0963(3) -0.04911(18) 0.0869(19) Uani 1 1 d .
H3WA H 0.7096 0.1338 -0.0435 0.130 Uiso 1 1 d R
H3WB H 0.6578 0.0888 -0.0710 0.130 Uiso 1 1 d R
N3 N 0.6198(2) -0.23167(16) -0.09545(14) 0.0193(8) Uani 1 1 d .
C3 C 0.6121(3) -0.1121(2) 0.07678(17) 0.0223(9) Uani 1 1 d .
Cs4 Cs 1.0000 -0.05710(2) 0.2500 0.03365(11) Uani 1 2 d S
O4 O 0.62044(19) -0.35204(14) 0.19238(12) 0.0259(7) Uani 1 1 d .
O4W O 0.3548(2) -0.06952(19) 0.16896(16) 0.0500(10) Uani 1 1 d .
H4W H 0.3416 -0.0812 0.1410 0.075 Uiso 1 1 d R
N4 N 0.6368(2) -0.27747(16) -0.12885(14) 0.0207(8) Uani 1 1 d .
C4 C 0.6133(2) -0.09351(19) 0.02272(17) 0.0195(9) Uani 1 1 d .
O5 O 0.48602(19) -0.14087(16) -0.15343(13) 0.0330(8) Uani 1 1 d .
N5 N 0.6332(2) 0.00953(16) 0.04767(14) 0.0206(8) Uani 1 1 d .
C5 C 0.6180(2) -0.1379(2) -0.01699(17) 0.0198(9) Uani 1 1 d .
O5W O 0.8851(2) -0.09391(16) 0.12449(14) 0.0384(9) Uani 1 1 d .
H5WA H 0.8804 -0.1292 0.1357 0.058 Uiso 1 1 d R
H5WB H 0.8535 -0.0715 0.1348 0.058 Uiso 1 1 d R
O6W O 0.9326(2) 0.02284(15) 0.32667(14) 0.0320(8) Uani 1 1 d .
H6WA H 0.9528 0.0114 0.3615 0.048 Uiso 1 1 d R
H6WB H 0.9231 0.0541 0.3257 0.048 Uiso 1 1 d R
O6 O 0.6131(2) -0.09107(14) -0.16980(12) 0.0269(7) Uani 1 1 d .
N6 N 0.6245(2) 0.06966(16) 0.02910(14) 0.0207(8) Uani 1 1 d .
C6 C 0.6181(3) -0.19916(19) -0.00394(16) 0.0191(9) Uani 1 1 d .
O7 O 0.63158(17) -0.11940(13) -0.06334(11) 0.0204(6) Uani 1 1 d .
C7 C 0.5894(3) -0.1911(2) 0.14159(17) 0.0212(9) Uani 1 1 d .
O7W O 0.9511(3) 0.0743(2) -0.00357(19) 0.0733(15) Uani 1 1 d .
H7W H 0.9807 0.1081 -0.0247 0.088 Uiso 1 1 d R
O8 O 0.59115(17) -0.20437(13) -0.19751(12) 0.0204(6) Uani 1 1 d .
C8 C 0.5535(3) -0.1480(2) 0.17351(19) 0.0272(10) Uani 1 1 d .
H8A H 0.5178 -0.1692 0.1885 0.041 Uiso 1 1 calc R
H8B H 0.5239 -0.1174 0.1476 0.041 Uiso 1 1 calc R
H8C H 0.5961 -0.1300 0.2046 0.041 Uiso 1 1 calc R
O9 O 0.77285(19) -0.02366(15) 0.15366(13) 0.0293(7) Uani 1 1 d .
C9 C 0.6080(3) -0.3120(2) 0.22703(18) 0.0238(10) Uani 1 1 d .
O10 O 0.6622(2) 0.00677(14) 0.19991(12) 0.0283(7) Uani 1 1 d .
C10 C 0.6043(3) -0.3311(2) 0.28315(18) 0.0250(10) Uani 1 1 d .
O11 O 0.61756(19) -0.07234(14) 0.11763(12) 0.0241(7) Uani 1 1 d .
C11 C 0.6204(3) -0.3900(2) 0.30148(18) 0.0257(10) Uani 1 1 d .
H11 H 0.6318 -0.4183 0.2778 0.031 Uiso 1 1 calc R
O12 O 0.67985(18) 0.08326(13) 0.12642(12) 0.0230(7) Uani 1 1 d .
C12 C 0.6194(3) -0.4065(2) 0.3557(2) 0.0328(11) Uani 1 1 d .
H12 H 0.6301 -0.4458 0.3681 0.039 Uiso 1 1 calc R
C13 C 0.6025(3) -0.3643(2) 0.3910(2) 0.0350(12) Uani 1 1 d .
H13 H 0.6020 -0.3753 0.4271 0.042 Uiso 1 1 calc R
C14 C 0.5864(3) -0.3056(3) 0.3724(2) 0.0360(12) Uani 1 1 d .
H14 H 0.5751 -0.2773 0.3961 0.043 Uiso 1 1 calc R
C15 C 0.5870(3) -0.2891(2) 0.31853(19) 0.0303(11) Uani 1 1 d .
H15 H 0.5758 -0.2498 0.3061 0.036 Uiso 1 1 calc R
C16 C 0.6337(2) -0.2445(2) -0.04159(17) 0.0193(9) Uani 1 1 d .
C17 C 0.6719(3) -0.30312(19) -0.01709(17) 0.0217(9) Uani 1 1 d .
H17A H 0.6306 -0.3329 -0.0232 0.033 Uiso 1 1 calc R
H17B H 0.7005 -0.2987 0.0234 0.033 Uiso 1 1 calc R
H17C H 0.7089 -0.3151 -0.0358 0.033 Uiso 1 1 calc R
C18 C 0.6197(2) -0.2577(2) -0.18123(17) 0.0194(9) Uani 1 1 d .
C19 C 0.6312(3) -0.29688(19) -0.22600(18) 0.0202(9) Uani 1 1 d .
C20 C 0.5805(3) -0.2884(2) -0.28321(18) 0.0232(10) Uani 1 1 d .
H20 H 0.5421 -0.2581 -0.2925 0.028 Uiso 1 1 calc R
C21 C 0.5883(3) -0.3258(2) -0.32575(18) 0.0267(10) Uani 1 1 d .
H21 H 0.5533 -0.3218 -0.3634 0.032 Uiso 1 1 calc R
C22 C 0.6477(3) -0.3687(2) -0.3122(2) 0.0303(11) Uani 1 1 d .
H22 H 0.6534 -0.3930 -0.3411 0.036 Uiso 1 1 calc R
C23 C 0.6994(3) -0.3760(2) -0.25586(19) 0.0284(11) Uani 1 1 d .
H23 H 0.7397 -0.4049 -0.2470 0.034 Uiso 1 1 calc R
C24 C 0.6904(3) -0.3397(2) -0.21282(18) 0.0241(10) Uani 1 1 d .
H24 H 0.7246 -0.3446 -0.1750 0.029 Uiso 1 1 calc R
C25 C 0.6061(2) -0.0304(2) 0.00712(17) 0.0194(9) Uani 1 1 d .
C26 C 0.5612(3) -0.01151(19) -0.05398(17) 0.0213(9) Uani 1 1 d .
H26A H 0.5298 0.0235 -0.0540 0.032 Uiso 1 1 calc R
H26B H 0.5261 -0.0432 -0.0740 0.032 Uiso 1 1 calc R
H26C H 0.5993 -0.0028 -0.0729 0.032 Uiso 1 1 calc R
C27 C 0.6530(2) 0.1043(2) 0.07417(17) 0.0201(9) Uani 1 1 d .
C28 C 0.6541(3) 0.1695(2) 0.06698(17) 0.0220(9) Uani 1 1 d .
C29 C 0.7115(3) 0.2034(2) 0.10786(19) 0.0277(10) Uani 1 1 d .
H29 H 0.7519 0.1773 0.1422 0.033 Uiso 1 1 d R
C30 C 0.7131(3) 0.2651(2) 0.1036(2) 0.0321(11) Uani 1 1 d .
H30 H 0.7562 0.2897 0.1319 0.039 Uiso 1 1 d R
C31 C 0.6551(3) 0.2938(2) 0.0585(2) 0.0318(11) Uani 1 1 d .
H31 H 0.6593 0.3348 0.0554 0.038 Uiso 1 1 d R
C32 C 0.5958(3) 0.2603(2) 0.0181(2) 0.0285(11) Uani 1 1 d .
H32 H 0.5570 0.2752 -0.0105 0.034 Uiso 1 1 d R
C33 C 0.5954(3) 0.1983(2) 0.02208(19) 0.0270(10) Uani 1 1 d .
H33 H 0.5525 0.1728 -0.0093 0.032 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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
O1W Cs1 O7 118.63(9) 6 .
O1W Cs1 O1 79.40(10) 6 7_645
O7 Cs1 O1 116.94(8) . 7_645
O1W Cs1 O2 79.57(9) 6 7_645
O7 Cs1 O2 72.69(8) . 7_645
O1 Cs1 O2 50.53(8) 7_645 7_645
O1W Cs1 O6 68.60(9) 6 .
O7 Cs1 O6 50.03(7) . .
O1 Cs1 O6 108.05(8) 7_645 .
O2 Cs1 O6 61.08(8) 7_645 .
O1W Cs1 O3W 88.83(10) 6 .
O7 Cs1 O3W 98.53(9) . .
O1 Cs1 O3W 144.09(9) 7_645 .
O2 Cs1 O3W 159.20(9) 7_645 .
O6 Cs1 O3W 98.66(9) . .
O1W Cs1 O4W 49.97(10) 6 5_655
O7 Cs1 O4W 95.50(8) . 5_655
O1 Cs1 O4W 129.00(8) 7_645 5_655
O2 Cs1 O4W 114.67(8) 7_645 5_655
O6 Cs1 O4W 63.15(8) . 5_655
O3W Cs1 O4W 46.19(9) . 5_655
O1W Cs1 V1 78.25(7) 6 7_645
O7 Cs1 V1 94.92(6) . 7_645
O1 Cs1 V1 25.33(6) 7_645 7_645
O2 Cs1 V1 25.20(6) 7_645 7_645
O6 Cs1 V1 84.38(6) . 7_645
O3W Cs1 V1 164.67(7) . 7_645
O4W Cs1 V1 125.24(6) 5_655 7_645
O1W Cs1 V2 91.36(7) 6 .
O7 Cs1 V2 28.58(5) . .
O1 Cs1 V2 106.00(6) 7_645 .
O2 Cs1 V2 55.55(6) 7_645 .
O6 Cs1 V2 24.17(5) . .
O3W Cs1 V2 108.10(8) . .
O4W Cs1 V2 83.69(6) 5_655 .
V1 Cs1 V2 80.710(17) 7_645 .
O1W Cs1 Cs3 46.13(7) 6 6
O7 Cs1 Cs3 80.98(5) . 6
O1 Cs1 Cs3 72.32(6) 7_645 6
O2 Cs1 Cs3 39.43(5) 7_645 6
O6 Cs1 Cs3 39.05(6) . 6
O3W Cs1 Cs3 121.71(7) . 6
O4W Cs1 Cs3 75.64(5) 5_655 6
V1 Cs1 Cs3 53.370(12) 7_645 6
V2 Cs1 Cs3 52.771(12) . 6
O1W Cs1 Cs2 55.42(8) 6 5_655
O7 Cs1 Cs2 68.86(5) . 5_655
O1 Cs1 Cs2 123.36(6) 7_645 5_655
O2 Cs1 Cs2 86.13(5) 7_645 5_655
O6 Cs1 Cs2 29.13(5) . 5_655
O3W Cs1 Cs2 73.08(8) . 5_655
O4W Cs1 Cs2 34.04(6) 5_655 5_655
V1 Cs1 Cs2 105.344(13) 7_645 5_655
V2 Cs1 Cs2 50.521(12) . 5_655
Cs3 Cs1 Cs2 52.233(6) 6 5_655
O2 V1 O1 108.20(17) . .
O2 V1 O3 103.65(14) . .
O1 V1 O3 94.07(14) . .
O2 V1 O4 102.96(14) . .
O1 V1 O4 93.34(14) . .
O3 V1 O4 148.52(14) . .
O2 V1 N1 109.30(15) . .
O1 V1 N1 142.32(16) . .
O3 V1 N1 80.63(13) . .
O4 V1 N1 74.92(13) . .
O2 V1 Cs1 56.04(12) . 7_645
O1 V1 Cs1 52.16(11) . 7_645
O3 V1 Cs1 105.27(9) . 7_645
O4 V1 Cs1 103.42(10) . 7_645
N1 V1 Cs1 164.90(10) . 7_645
O2 V1 Cs3 47.70(10) . 4_645
O1 V1 Cs3 113.24(11) . 4_645
O3 V1 Cs3 144.51(9) . 4_645
O4 V1 Cs3 55.65(9) . 4_645
N1 V1 Cs3 89.77(9) . 4_645
Cs1 V1 Cs3 77.370(15) 7_645 4_645
V1 O1 Cs1 102.51(14) . 7_645
Cs1 O1W Cs3 95.55(9) 6_556 .
Cs1 O1W H1WA 111(4) 6_556 .
Cs3 O1W H1WA 96(4) . .
Cs1 O1W H1WB 140(4) 6_556 .
Cs3 O1W H1WB 63(4) . .
H1WA O1W H1WB 104(6) . .
C7 N1 N2 113.0(4) . .
C7 N1 V1 131.4(3) . .
N2 N1 V1 115.1(3) . .
O3 C1 C2 120.4(4) . .
O3 C1 C6 117.8(4) . .
C2 C1 C6 121.6(4) . .
O6 Cs2 O6 97.45(12) 6_556 5_655
O6 Cs2 O4W 167.10(10) 6_556 .
O6 Cs2 O4W 72.81(10) 5_655 .
O6 Cs2 O4W 72.81(10) 6_556 2_655
O6 Cs2 O4W 167.10(10) 5_655 2_655
O4W Cs2 O4W 118.03(16) . 2_655
O6 Cs2 O10 100.34(8) 6_556 2_655
O6 Cs2 O10 77.14(8) 5_655 2_655
O4W Cs2 O10 69.63(9) . 2_655
O4W Cs2 O10 112.43(9) 2_655 2_655
O6 Cs2 O10 77.14(8) 6_556 .
O6 Cs2 O10 100.34(8) 5_655 .
O4W Cs2 O10 112.43(9) . .
O4W Cs2 O10 69.63(9) 2_655 .
O10 Cs2 O10 176.26(10) 2_655 .
O6 Cs2 V2 19.16(6) 6_556 6_556
O6 Cs2 V2 85.00(6) 5_655 6_556
O4W Cs2 V2 148.05(7) . 6_556
O4W Cs2 V2 87.51(8) 2_655 6_556
O10 Cs2 V2 83.41(5) 2_655 6_556
O10 Cs2 V2 93.65(5) . 6_556
O6 Cs2 V2 85.00(6) 6_556 5_655
O6 Cs2 V2 19.16(6) 5_655 5_655
O4W Cs2 V2 87.51(8) . 5_655
O4W Cs2 V2 148.05(7) 2_655 5_655
O10 Cs2 V2 93.65(5) 2_655 5_655
O10 Cs2 V2 83.41(5) . 5_655
V2 Cs2 V2 77.11(2) 6_556 5_655
O6 Cs2 Cs3 43.12(6) 6_556 .
O6 Cs2 Cs3 80.63(6) 5_655 .
O4W Cs2 Cs3 139.31(8) . .
O4W Cs2 Cs3 86.47(7) 2_655 .
O10 Cs2 Cs3 133.45(5) 2_655 .
O10 Cs2 Cs3 42.96(5) . .
V2 Cs2 Cs3 54.149(12) 6_556 .
V2 Cs2 Cs3 61.789(12) 5_655 .
O6 Cs2 Cs3 80.63(6) 6_556 2_655
O6 Cs2 Cs3 43.12(6) 5_655 2_655
O4W Cs2 Cs3 86.47(7) . 2_655
O4W Cs2 Cs3 139.31(8) 2_655 2_655
O10 Cs2 Cs3 42.96(5) 2_655 2_655
O10 Cs2 Cs3 133.45(5) . 2_655
V2 Cs2 Cs3 61.789(12) 6_556 2_655
V2 Cs2 Cs3 54.149(12) 5_655 2_655
Cs3 Cs2 Cs3 94.822(11) . 2_655
O6 Cs2 Cs1 127.72(6) 6_556 5_655
O6 Cs2 Cs1 30.51(6) 5_655 5_655
O4W Cs2 Cs1 42.33(8) . 5_655
O4W Cs2 Cs1 159.10(8) 2_655 5_655
O10 Cs2 Cs1 71.07(5) 2_655 5_655
O10 Cs2 Cs1 108.18(5) . 5_655
V2 Cs2 Cs1 113.366(13) 6_556 5_655
V2 Cs2 Cs1 46.164(11) 5_655 5_655
Cs3 Cs2 Cs1 106.167(8) . 5_655
Cs3 Cs2 Cs1 57.683(5) 2_655 5_655
O6 Cs2 Cs1 30.51(6) 6_556 6_556
O6 Cs2 Cs1 127.72(6) 5_655 6_556
O4W Cs2 Cs1 159.10(8) . 6_556
O4W Cs2 Cs1 42.33(8) 2_655 6_556
O10 Cs2 Cs1 108.18(5) 2_655 6_556
O10 Cs2 Cs1 71.07(5) . 6_556
V2 Cs2 Cs1 46.163(11) 6_556 6_556
V2 Cs2 Cs1 113.366(13) 5_655 6_556
Cs3 Cs2 Cs1 57.683(5) . 6_556
Cs3 Cs2 Cs1 106.167(8) 2_655 6_556
Cs1 Cs2 Cs1 158.180(12) 5_655 6_556
O5 V2 O6 108.82(17) . .
O5 V2 O7 105.00(14) . .
O6 V2 O7 94.65(14) . .
O5 V2 O8 104.83(15) . .
O6 V2 O8 93.11(14) . .
O7 V2 O8 144.77(13) . .
O5 V2 N3 107.51(16) . .
O6 V2 N3 143.45(15) . .
O7 V2 N3 79.74(12) . .
O8 V2 N3 73.74(12) . .
O5 V2 Cs1 135.79(13) . .
O6 V2 Cs1 51.81(11) . .
O7 V2 Cs1 49.38(9) . .
O8 V2 Cs1 114.55(9) . .
N3 V2 Cs1 102.24(9) . .
O5 V2 Cs3 123.53(12) . 6
O6 V2 Cs3 47.35(10) . 6
O7 V2 Cs3 124.20(9) . 6
O8 V2 Cs3 46.99(9) . 6
N3 V2 Cs3 106.94(10) . 6
Cs1 V2 Cs3 75.699(15) . 6
O5 V2 Cs2 72.01(13) . 5_655
O6 V2 Cs2 37.18(11) . 5_655
O7 V2 Cs2 109.13(9) . 5_655
O8 V2 Cs2 97.60(9) . 5_655
N3 V2 Cs2 171.03(9) . 5_655
Cs1 V2 Cs2 83.315(15) . 5_655
Cs3 V2 Cs2 67.327(12) 6 5_655
V1 O2 Cs3 109.80(13) . 4_645
V1 O2 Cs1 98.76(14) . 7_645
Cs3 O2 Cs1 100.76(9) 4_645 7_645
H2WA O2W H2WB 109.5 . .
C9 N2 N1 109.3(4) . .
C3 C2 C1 117.5(4) . .
C3 C2 C7 121.8(4) . .
C1 C2 C7 120.6(4) . .
O8 Cs3 O5 77.15(8) 6_556 5_655
O8 Cs3 O12 146.72(8) 6_556 .
O5 Cs3 O12 69.80(8) 5_655 .
O8 Cs3 O10 127.42(8) 6_556 .
O5 Cs3 O10 79.13(9) 5_655 .
O12 Cs3 O10 50.12(8) . .
O8 Cs3 O6 50.86(8) 6_556 6_556
O5 Cs3 O6 88.55(9) 5_655 6_556
O12 Cs3 O6 129.98(8) . 6_556
O10 Cs3 O6 82.51(8) . 6_556
O8 Cs3 O2 61.97(8) 6_556 4_655
O5 Cs3 O2 138.73(8) 5_655 4_655
O12 Cs3 O2 151.30(8) . 4_655
O10 Cs3 O2 120.81(8) . 4_655
O6 Cs3 O2 62.02(8) 6_556 4_655
O8 Cs3 O4 111.16(7) 6_556 4_655
O5 Cs3 O4 166.37(9) 5_655 4_655
O12 Cs3 O4 100.62(8) . 4_655
O10 Cs3 O4 102.49(8) . 4_655
O6 Cs3 O4 105.08(8) 6_556 4_655
O2 Cs3 O4 51.91(8) 4_655 4_655
O8 Cs3 O1W 111.35(8) 6_556 .
O5 Cs3 O1W 121.17(10) 5_655 .
O12 Cs3 O1W 89.62(8) . .
O10 Cs3 O1W 48.56(8) . .
O6 Cs3 O1W 63.32(9) 6_556 .
O2 Cs3 O1W 72.81(8) 4_655 .
O4 Cs3 O1W 66.95(9) 4_655 .
O8 Cs3 C9 114.44(9) 6_556 4_655
O5 Cs3 C9 146.10(10) 5_655 4_655
O12 Cs3 C9 91.89(9) . 4_655
O10 Cs3 C9 111.40(10) . 4_655
O6 Cs3 C9 124.03(9) 6_556 4_655
O2 Cs3 C9 64.87(9) 4_655 4_655
O4 Cs3 C9 20.92(9) 4_655 4_655
O1W Cs3 C9 85.61(10) . 4_655
O8 Cs3 C18 18.88(9) 6_556 6_556
O5 Cs3 C18 87.45(9) 5_655 6_556
O12 Cs3 C18 149.95(8) . 6_556
O10 Cs3 C18 146.09(9) . 6_556
O6 Cs3 C18 66.02(9) 6_556 6_556
O2 Cs3 C18 55.29(8) 4_655 6_556
O4 Cs3 C18 97.80(8) 4_655 6_556
O1W Cs3 C18 119.54(8) . 6_556
C9 Cs3 C18 97.10(10) 4_655 6_556
O8 Cs3 C29 121.14(9) 6_556 .
O5 Cs3 C29 76.88(10) 5_655 .
O12 Cs3 C29 47.56(9) . .
O10 Cs3 C29 97.63(9) . .
O6 Cs3 C29 165.08(9) 6_556 .
O2 Cs3 C29 128.40(9) 4_655 .
O4 Cs3 C29 89.50(9) 4_655 .
O1W Cs3 C29 127.33(9) . .
C9 Cs3 C29 69.91(10) 4_655 .
C18 Cs3 C29 109.52(10) 6_556 .
O8 Cs3 C20 47.13(9) 6_556 6_556
O5 Cs3 C20 64.49(9) 5_655 6_556
O12 Cs3 C20 111.61(8) . 6_556
O10 Cs3 C20 143.61(9) . 6_556
O6 Cs3 C20 96.97(9) 6_556 6_556
O2 Cs3 C20 89.57(9) 4_655 6_556
O4 Cs3 C20 112.60(9) 4_655 6_556
O1W Cs3 C20 157.95(8) . 6_556
C9 Cs3 C20 99.05(10) 4_655 6_556
C18 Cs3 C20 38.68(9) 6_556 6_556
C29 Cs3 C20 74.02(10) . 6_556
O8 Cs3 H1WB 117.3(11) 6_556 .
O5 Cs3 H1WB 110.4(11) 5_655 .
O12 Cs3 H1WB 79.1(11) . .
O10 Cs3 H1WB 36.0(11) . .
O6 Cs3 H1WB 66.8(11) 6_556 .
O2 Cs3 H1WB 85.2(11) 4_655 .
O4 Cs3 H1WB 76.0(11) 4_655 .
O1W Cs3 H1WB 12.6(11) . .
C9 Cs3 H1WB 92.8(11) 4_655 .
C18 Cs3 H1WB 128.7(11) 6_556 .
C29 Cs3 H1WB 121.1(11) . .
C20 Cs3 H1WB 163.6(11) 6_556 .
O8 Cs3 H29 132.6 6_556 .
O5 Cs3 H29 90.1 5_655 .
O12 Cs3 H29 45.9 . .
O10 Cs3 H29 93.3 . .
O6 Cs3 H29 175.8 6_556 .
O2 Cs3 H29 121.1 4_655 .
O4 Cs3 H29 76.4 4_655 .
O1W Cs3 H29 114.3 . .
C9 Cs3 H29 58.1 4_655 .
C18 Cs3 H29 117.9 6_556 .
C29 Cs3 H29 15.0 . .
C20 Cs3 H29 86.0 6_556 .
H1WB Cs3 H29 110.0 . .
O9 V3 O10 109.53(16) . .
O9 V3 O11 105.72(15) . .
O10 V3 O11 94.98(14) . .
O9 V3 O12 105.76(15) . .
O10 V3 O12 91.86(14) . .
O11 V3 O12 143.31(13) . .
O9 V3 N5 105.29(15) . .
O10 V3 N5 144.83(15) . .
O11 V3 N5 80.01(13) . .
O12 V3 N5 73.93(13) . .
O9 V3 Cs3 107.28(12) . .
O10 V3 Cs3 45.76(11) . .
O11 V3 Cs3 135.42(9) . .
O12 V3 Cs3 47.34(8) . .
N5 V3 Cs3 118.18(10) . .
C1 O3 V1 132.3(3) . .
Cs1 O3W H3WA 155.9 . .
Cs1 O3W H3WB 91.7 . .
H3WA O3W H3WB 107.8 . .
C16 N3 N4 115.9(3) . .
C16 N3 V2 129.1(3) . .
N4 N3 V2 114.8(2) . .
O11 C3 C4 120.4(4) . .
O11 C3 C2 117.6(4) . .
C4 C3 C2 122.0(4) . .
O6W Cs4 O6W 110.12(13) . 2_755
O6W Cs4 O5W 119.69(9) . .
O6W Cs4 O5W 78.54(9) 2_755 .
O6W Cs4 O5W 78.54(9) . 2_755
O6W Cs4 O5W 119.69(9) 2_755 2_755
O5W Cs4 O5W 149.98(13) . 2_755
O6W Cs4 C22 63.34(10) . 7_645
O6W Cs4 C22 160.99(10) 2_755 7_645
O5W Cs4 C22 89.36(9) . 7_645
O5W Cs4 C22 77.67(10) 2_755 7_645
O6W Cs4 C22 160.99(10) . 8_546
O6W Cs4 C22 63.34(10) 2_755 8_546
O5W Cs4 C22 77.67(10) . 8_546
O5W Cs4 C22 89.36(9) 2_755 8_546
C22 Cs4 C22 128.60(15) 7_645 8_546
O6W Cs4 C21 170.97(9) . 8_546
O6W Cs4 C21 78.02(9) 2_755 8_546
O5W Cs4 C21 64.87(9) . 8_546
O5W Cs4 C21 94.13(9) 2_755 8_546
C22 Cs4 C21 110.19(10) 7_645 8_546
C22 Cs4 C21 20.63(10) 8_546 8_546
O6W Cs4 C21 78.02(9) . 7_645
O6W Cs4 C21 170.97(9) 2_755 7_645
O5W Cs4 C21 94.13(9) . 7_645
O5W Cs4 C21 64.87(9) 2_755 7_645
C22 Cs4 C21 20.63(10) 7_645 7_645
C22 Cs4 C21 110.19(10) 8_546 7_645
C21 Cs4 C21 94.15(14) 8_546 7_645
O6W Cs4 C23 70.09(9) . 7_645
O6W Cs4 C23 141.63(9) 2_755 7_645
O5W Cs4 C23 69.82(9) . 7_645
O5W Cs4 C23 98.30(9) 2_755 7_645
C22 Cs4 C23 20.80(9) 7_645 7_645
C22 Cs4 C23 126.79(10) 8_546 7_645
C21 Cs4 C23 106.20(10) 8_546 7_645
C21 Cs4 C23 36.25(10) 7_645 7_645
O6W Cs4 C23 141.63(9) . 8_546
O6W Cs4 C23 70.09(9) 2_755 8_546
O5W Cs4 C23 98.30(9) . 8_546
O5W Cs4 C23 69.82(9) 2_755 8_546
C22 Cs4 C23 126.79(10) 7_645 8_546
C22 Cs4 C23 20.80(9) 8_546 8_546
C21 Cs4 C23 36.25(10) 8_546 8_546
C21 Cs4 C23 106.20(10) 7_645 8_546
C23 Cs4 C23 134.43(15) 7_645 8_546
O6W Cs4 C24 90.43(9) . 7_645
O6W Cs4 C24 131.97(9) 2_755 7_645
O5W Cs4 C24 53.90(9) . 7_645
O5W Cs4 C24 106.47(9) 2_755 7_645
C22 Cs4 C24 36.16(9) 7_645 7_645
C22 Cs4 C24 107.17(10) 8_546 7_645
C21 Cs4 C24 86.58(10) 8_546 7_645
C21 Cs4 C24 41.88(9) 7_645 7_645
C23 Cs4 C24 20.61(9) 7_645 7_645
C23 Cs4 C24 118.60(10) 8_546 7_645
O6W Cs4 C24 131.97(9) . 8_546
O6W Cs4 C24 90.43(9) 2_755 8_546
O5W Cs4 C24 106.47(9) . 8_546
O5W Cs4 C24 53.90(9) 2_755 8_546
C22 Cs4 C24 107.17(10) 7_645 8_546
C22 Cs4 C24 36.16(9) 8_546 8_546
C21 Cs4 C24 41.88(9) 8_546 8_546
C21 Cs4 C24 86.58(10) 7_645 8_546
C23 Cs4 C24 118.60(10) 7_645 8_546
C23 Cs4 C24 20.61(9) 8_546 8_546
C24 Cs4 C24 107.63(13) 7_645 8_546
O6W Cs4 H5WA 122.4 . .
O6W Cs4 H5WA 91.3 2_755 .
O5W Cs4 H5WA 14.9 . .
O5W Cs4 H5WA 135.6 2_755 .
C22 Cs4 H5WA 79.2 7_645 .
C22 Cs4 H5WA 76.4 8_546 .
C21 Cs4 H5WA 59.8 8_546 .
C21 Cs4 H5WA 80.8 7_645 .
C23 Cs4 H5WA 61.6 7_645 .
C23 Cs4 H5WA 95.7 8_546 .
C24 Cs4 H5WA 43.0 7_645 .
C24 Cs4 H5WA 99.0 8_546 .
O6W Cs4 H5WB 104.3 . .
O6W Cs4 H5WB 82.6 2_755 .
O5W Cs4 H5WB 15.5 . .
O5W Cs4 H5WB 155.6 2_755 .
C22 Cs4 H5WB 82.0 7_645 .
C22 Cs4 H5WB 92.8 8_546 .
C21 Cs4 H5WB 80.2 8_546 .
C21 Cs4 H5WB 91.7 7_645 .
C23 Cs4 H5WB 61.4 7_645 .
C23 Cs4 H5WB 113.6 8_546 .
C24 Cs4 H5WB 49.8 7_645 .
C24 Cs4 H5WB 121.6 8_546 .
H5WA Cs4 H5WB 24.4 . .
C9 O4 V1 117.7(3) . .
C9 O4 Cs3 95.2(2) . 4_645
V1 O4 Cs3 94.79(11) . 4_645
Cs2 O4W Cs1 103.64(11) . 5_655
Cs2 O4W H4W 138.7 . .
Cs1 O4W H4W 72.9 5_655 .
C18 N4 N3 108.3(3) . .
C3 C4 C5 118.3(4) . .
C3 C4 C25 120.6(4) . .
C5 C4 C25 121.0(4) . .
V2 O5 Cs3 149.12(17) . 5_655
C25 N5 N6 115.5(3) . .
C25 N5 V3 129.2(3) . .
N6 N5 V3 115.0(2) . .
O7 C5 C6 121.3(4) . .
O7 C5 C4 117.1(4) . .
C6 C5 C4 121.2(4) . .
Cs4 O5W H5WA 91.2 . .
Cs4 O5W H5WB 79.4 . .
H5WA O5W H5WB 107.6 . .
Cs4 O6W H6WA 109.4 . .
Cs4 O6W H6WB 132.1 . .
H6WA O6W H6WB 109.7 . .
V2 O6 Cs2 123.66(16) . 5_655
V2 O6 Cs3 109.64(14) . 6
Cs2 O6 Cs3 94.92(8) 5_655 6
V2 O6 Cs1 104.02(12) . .
Cs2 O6 Cs1 120.36(10) 5_655 .
Cs3 O6 Cs1 100.96(9) 6 .
C27 N6 N5 108.7(3) . .
C5 C6 C1 118.4(4) . .
C5 C6 C16 120.9(4) . .
C1 C6 C16 120.7(4) . .
C5 O7 V2 127.4(3) . .
C5 O7 Cs1 129.0(2) . .
V2 O7 Cs1 102.03(11) . .
N1 C7 C2 119.2(4) . .
N1 C7 C8 120.0(4) . .
C2 C7 C8 120.8(4) . .
C18 O8 V2 119.4(2) . .
C18 O8 Cs3 113.0(2) . 6
V2 O8 Cs3 104.61(12) . 6
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N2 C9 O4 122.9(4) . .
N2 C9 C10 117.8(4) . .
O4 C9 C10 119.4(4) . .
N2 C9 Cs3 112.7(3) . 4_645
O4 C9 Cs3 63.9(2) . 4_645
C10 C9 Cs3 93.7(3) . 4_645
V3 O10 Cs3 111.70(14) . .
V3 O10 Cs2 139.28(16) . .
Cs3 O10 Cs2 86.71(8) . .
C15 C10 C11 120.0(4) . .
C15 C10 C9 119.2(4) . .
C11 C10 C9 120.7(4) . .
C3 O11 V3 131.1(3) . .
C10 C11 C12 119.6(5) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C27 O12 V3 120.0(3) . .
C27 O12 Cs3 130.7(3) . .
V3 O12 Cs3 104.54(11) . .
C13 C12 C11 120.2(5) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C12 C13 C14 119.9(4) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C15 C14 C13 120.2(5) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C10 120.1(5) . .
C14 C15 H15 119.9 . .
C10 C15 H15 119.9 . .
N3 C16 C6 119.3(4) . .
N3 C16 C17 120.4(4) . .
C6 C16 C17 120.2(4) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N4 C18 O8 123.4(4) . .
N4 C18 C19 120.0(4) . .
O8 C18 C19 116.6(4) . .
N4 C18 Cs3 139.7(3) . 6
O8 C18 Cs3 48.1(2) . 6
C19 C18 Cs3 83.5(2) . 6
C24 C19 C20 120.2(4) . .
C24 C19 C18 121.6(4) . .
C20 C19 C18 118.2(4) . .
C24 C19 Cs3 118.7(3) . 6
C20 C19 Cs3 76.6(3) . 6
C18 C19 Cs3 74.0(2) . 6
C21 C20 C19 119.4(4) . .
C21 C20 Cs3 118.9(3) . 6
C19 C20 Cs3 82.2(3) . 6
C21 C20 H20 120.3 . .
C19 C20 H20 120.3 . .
Cs3 C20 H20 69.9 6 .
C22 C21 C20 120.1(4) . .
C22 C21 Cs4 78.9(3) . 7_645
C20 C21 Cs4 83.0(3) . 7_645
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
Cs4 C21 H21 108.4 7_645 .
C21 C22 C23 120.5(4) . .
C21 C22 Cs4 80.5(3) . 7_645
C23 C22 Cs4 81.1(3) . 7_645
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
Cs4 C22 H22 108.8 7_645 .
C22 C23 C24 119.5(4) . .
C22 C23 Cs4 78.1(3) . 7_645
C24 C23 Cs4 81.5(3) . 7_645
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
Cs4 C23 H23 110.6 7_645 .
C19 C24 C23 120.2(4) . .
C19 C24 Cs4 80.6(3) . 7_645
C23 C24 Cs4 77.8(3) . 7_645
C19 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
Cs4 C24 H24 112.0 7_645 .
N5 C25 C4 118.9(4) . .
N5 C25 C26 120.5(4) . .
C4 C25 C26 120.4(4) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O12 C27 N6 122.2(4) . .
O12 C27 C28 117.6(4) . .
N6 C27 C28 120.1(4) . .
C29 C28 C33 119.0(4) . .
C29 C28 C27 119.5(4) . .
C33 C28 C27 121.3(4) . .
C30 C29 C28 121.3(4) . .
C30 C29 Cs3 117.8(3) . .
C28 C29 Cs3 98.1(3) . .
C30 C29 H29 125.2 . .
C28 C29 H29 113.5 . .
Cs3 C29 H29 49.6 . .
C29 C30 C31 119.7(5) . .
C29 C30 H30 121.6 . .
C31 C30 H30 118.7 . .
C30 C31 C32 119.5(5) . .
C30 C31 H31 117.9 . .
C32 C31 H31 122.5 . .
C33 C32 C31 120.5(4) . .
C33 C32 H32 115.0 . .
C31 C32 H32 124.5 . .
C28 C33 C32 120.0(4) . .
C28 C33 H33 119.4 . .
C32 C33 H33 120.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 O1W 3.011(3) 6
Cs1 O7 3.030(3) .
Cs1 O1 3.035(3) 7_645
Cs1 O2 3.149(3) 7_645
Cs1 O6 3.163(3) .
Cs1 O3W 3.532(6) .
Cs1 O4W 3.725(4) 5_655
V1 O2 1.616(3) .
V1 O1 1.645(3) .
V1 O3 1.891(3) .
V1 O4 1.968(3) .
V1 N1 2.120(4) .
O1 Cs1 3.035(3) 7_645
O1W Cs1 3.011(3) 6_556
O1W Cs3 3.500(4) .
O1W H1WA 0.85(6) .
O1W H1WB 0.78(6) .
N1 C7 1.312(6) .
N1 N2 1.410(5) .
C1 O3 1.316(5) .
C1 C2 1.419(6) .
C1 C6 1.424(6) .
Cs2 O6 3.033(3) 6_556
Cs2 O6 3.033(3) 5_655
Cs2 O4W 3.096(4) .
Cs2 O4W 3.096(4) 2_655
Cs2 O10 3.485(3) 2_655
Cs2 O10 3.485(3) .
V2 O5 1.615(3) .
V2 O6 1.648(3) .
V2 O7 1.910(3) .
V2 O8 1.952(3) .
V2 N3 2.169(4) .
O2 Cs3 3.124(3) 4_645
O2 Cs1 3.149(3) 7_645
O2W H2WA 0.8499 .
O2W H2WB 0.8500 .
N2 C9 1.300(6) .
C2 C3 1.416(6) .
C2 C7 1.457(6) .
Cs3 O8 3.001(3) 6_556
Cs3 O5 3.012(3) 5_655
Cs3 O12 3.040(3) .
Cs3 O10 3.085(3) .
Cs3 O6 3.101(3) 6_556
Cs3 O2 3.124(3) 4_655
Cs3 O4 3.293(3) 4_655
Cs3 C9 3.652(4) 4_655
Cs3 C18 3.711(4) 6_556
Cs3 C29 3.756(5) .
Cs3 C20 3.766(4) 6_556
Cs3 H1WB 3.22(6) .
Cs3 H29 3.1666 .
V3 O9 1.613(3) .
V3 O10 1.652(3) .
V3 O11 1.882(3) .
V3 O12 1.949(3) .
V3 N5 2.151(3) .
O3W H3WA 0.8492 .
O3W H3WB 0.8498 .
N3 C16 1.303(5) .
N3 N4 1.413(5) .
C3 O11 1.326(5) .
C3 C4 1.410(6) .
Cs4 O6W 3.125(3) .
Cs4 O6W 3.125(3) 2_755
Cs4 O5W 3.181(3) .
Cs4 O5W 3.181(3) 2_755
Cs4 C22 3.830(5) 7_645
Cs4 C22 3.830(5) 8_546
Cs4 C21 3.850(5) 8_546
Cs4 C21 3.850(5) 7_645
Cs4 C23 3.867(5) 7_645
Cs4 C23 3.867(5) 8_546
Cs4 C24 3.913(5) 7_645
Cs4 C24 3.913(5) 8_546
Cs4 H5WA 3.3106 .
Cs4 H5WB 3.1387 .
O4 C9 1.310(5) .
O4 Cs3 3.293(3) 4_645
O4W Cs1 3.725(4) 5_655
O4W H4W 0.7019 .
N4 C18 1.304(5) .
C4 C5 1.421(6) .
C4 C25 1.459(6) .
O5 Cs3 3.012(3) 5_655
N5 C25 1.306(5) .
N5 N6 1.414(5) .
C5 O7 1.317(5) .
C5 C6 1.409(6) .
O5W H5WA 0.8509 .
O5W H5WB 0.8506 .
O6W H6WA 0.8513 .
O6W H6WB 0.7179 .
O6 Cs2 3.033(3) 5_655
O6 Cs3 3.101(3) 6
N6 C27 1.310(5) .
C6 C16 1.466(6) .
C7 C8 1.517(6) .
O7W H7W 1.1414 .
O8 C18 1.305(5) .
O8 Cs3 3.001(3) 6
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.477(6) .
C9 Cs3 3.652(4) 4_645
C10 C15 1.390(7) .
C10 C11 1.391(7) .
C11 C12 1.398(6) .
C11 H11 0.9300 .
O12 C27 1.304(5) .
C12 C13 1.387(7) .
C12 H12 0.9300 .
C13 C14 1.390(7) .
C13 H13 0.9300 .
C14 C15 1.388(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.505(6) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.481(6) .
C18 Cs3 3.711(4) 6
C19 C24 1.371(6) .
C19 C20 1.404(6) .
C19 Cs3 3.836(4) 6
C20 C21 1.389(6) .
C20 Cs3 3.766(4) 6
C20 H20 0.9300 .
C21 C22 1.375(7) .
C21 Cs4 3.850(5) 7_645
C21 H21 0.9300 .
C22 C23 1.390(6) .
C22 Cs4 3.830(5) 7_645
C22 H22 0.9300 .
C23 C24 1.393(6) .
C23 Cs4 3.867(5) 7_645
C23 H23 0.9300 .
C24 Cs4 3.913(5) 7_645
C24 H24 0.9300 .
C25 C26 1.507(5) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.470(6) .
C28 C29 1.386(6) .
C28 C33 1.390(6) .
C29 C30 1.385(7) .
C29 H29 1.0751 .
C30 C31 1.386(7) .
C30 H30 1.0028 .
C31 C32 1.393(7) .
C31 H31 0.9260 .
C32 C33 1.392(7) .
C32 H32 0.8653 .
C33 H33 1.0476 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2W H2WA O7W 0.85 2.05 2.799(6) 146.9 5_755
O2W H2WB O7W 0.85 2.02 2.855(7) 166.1 .
O3W H3WB O4W 0.85 2.40 2.852(5) 114.1 5_655
O5W H5WA N4 0.85 2.11 2.912(5) 157.0 7_645
O5W H5WB O9 0.85 1.96 2.808(5) 175.0 .
O6W H6WA O2W 0.85 2.07 2.866(6) 155.1 2_755
O6W H6WB O4 0.72 2.23 2.939(5) 170.4 4_655
O4W H4W O3W 0.70 2.16 2.852(5) 166.9 5_655
O1W H1WA O6W 0.85(6) 2.01(6) 2.824(5) 161(5) .
O1W H1WB O10 0.78(6) 1.95(6) 2.734(5) 172(6) .
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_4
O2 V1 O1 Cs1 0.39(16) . 7_645
O3 V1 O1 Cs1 106.20(12) . 7_645
O4 V1 O1 Cs1 -104.42(12) . 7_645
N1 V1 O1 Cs1 -173.88(17) . 7_645
Cs3 V1 O1 Cs1 -50.58(12) 4_645 7_645
O2 V1 N1 C7 91.3(4) . .
O1 V1 N1 C7 -94.4(4) . .
O3 V1 N1 C7 -10.0(4) . .
O4 V1 N1 C7 -169.9(4) . .
Cs1 V1 N1 C7 104.4(5) 7_645 .
Cs3 V1 N1 C7 135.7(4) 4_645 .
O2 V1 N1 N2 -98.0(3) . .
O1 V1 N1 N2 76.2(4) . .
O3 V1 N1 N2 160.7(3) . .
O4 V1 N1 N2 0.7(3) . .
Cs1 V1 N1 N2 -84.9(5) 7_645 .
Cs3 V1 N1 N2 -53.6(3) 4_645 .
O1W Cs1 V2 O5 -96.46(19) 6 .
O7 Cs1 V2 O5 66.9(2) . .
O1 Cs1 V2 O5 -175.81(18) 7_645 .
O2 Cs1 V2 O5 -172.81(19) 7_645 .
O6 Cs1 V2 O5 -77.3(2) . .
O3W Cs1 V2 O5 -7.25(19) . .
O4W Cs1 V2 O5 -46.99(19) 5_655 .
V1 Cs1 V2 O5 -174.32(18) 7_645 .
Cs3 Cs1 V2 O5 -123.74(18) 6 .
Cs2 Cs1 V2 O5 -55.49(17) 5_655 .
O1W Cs1 V2 O6 -19.17(16) 6 .
O7 Cs1 V2 O6 144.16(18) . .
O1 Cs1 V2 O6 -98.53(15) 7_645 .
O2 Cs1 V2 O6 -95.52(15) 7_645 .
O3W Cs1 V2 O6 70.04(15) . .
O4W Cs1 V2 O6 30.29(15) 5_655 .
V1 Cs1 V2 O6 -97.03(14) 7_645 .
Cs3 Cs1 V2 O6 -46.45(14) 6 .
Cs2 Cs1 V2 O6 21.80(14) 5_655 .
O1W Cs1 V2 O7 -163.32(14) 6 .
O1 Cs1 V2 O7 117.32(13) 7_645 .
O2 Cs1 V2 O7 120.32(13) 7_645 .
O6 Cs1 V2 O7 -144.16(18) . .
O3W Cs1 V2 O7 -74.12(14) . .
O4W Cs1 V2 O7 -113.86(13) 5_655 .
V1 Cs1 V2 O7 118.82(12) 7_645 .
Cs3 Cs1 V2 O7 169.39(12) 6 .
Cs2 Cs1 V2 O7 -122.36(12) 5_655 .
O1W Cs1 V2 O8 54.37(12) 6 .
O7 Cs1 V2 O8 -142.31(15) . .
O1 Cs1 V2 O8 -24.99(11) 7_645 .
O2 Cs1 V2 O8 -21.98(11) 7_645 .
O6 Cs1 V2 O8 73.54(17) . .
O3W Cs1 V2 O8 143.58(12) . .
O4W Cs1 V2 O8 103.83(11) 5_655 .
V1 Cs1 V2 O8 -23.49(10) 7_645 .
Cs3 Cs1 V2 O8 27.09(9) 6 .
Cs2 Cs1 V2 O8 95.33(10) 5_655 .
O1W Cs1 V2 N3 131.90(12) 6 .
O7 Cs1 V2 N3 -64.78(15) . .
O1 Cs1 V2 N3 52.54(11) 7_645 .
O2 Cs1 V2 N3 55.55(11) 7_645 .
O6 Cs1 V2 N3 151.07(17) . .
O3W Cs1 V2 N3 -138.89(12) . .
O4W Cs1 V2 N3 -178.64(11) 5_655 .
V1 Cs1 V2 N3 54.04(10) 7_645 .
Cs3 Cs1 V2 N3 104.62(10) 6 .
Cs2 Cs1 V2 N3 172.86(10) 5_655 .
O1W Cs1 V2 Cs3 27.28(8) 6 6
O7 Cs1 V2 Cs3 -169.39(12) . 6
O1 Cs1 V2 Cs3 -52.08(6) 7_645 6
O2 Cs1 V2 Cs3 -49.07(6) 7_645 6
O6 Cs1 V2 Cs3 46.45(14) . 6
O3W Cs1 V2 Cs3 116.49(7) . 6
O4W Cs1 V2 Cs3 76.74(6) 5_655 6
V1 Cs1 V2 Cs3 -50.579(14) 7_645 6
Cs2 Cs1 V2 Cs3 68.244(10) 5_655 6
O1W Cs1 V2 Cs2 -40.96(8) 6 5_655
O7 Cs1 V2 Cs2 122.36(12) . 5_655
O1 Cs1 V2 Cs2 -120.32(6) 7_645 5_655
O2 Cs1 V2 Cs2 -117.32(6) 7_645 5_655
O6 Cs1 V2 Cs2 -21.80(14) . 5_655
O3W Cs1 V2 Cs2 48.25(7) . 5_655
O4W Cs1 V2 Cs2 8.50(6) 5_655 5_655
V1 Cs1 V2 Cs2 -118.824(15) 7_645 5_655
Cs3 Cs1 V2 Cs2 -68.244(10) 6 5_655
O1 V1 O2 Cs3 -105.22(15) . 4_645
O3 V1 O2 Cs3 155.76(12) . 4_645
O4 V1 O2 Cs3 -7.25(17) . 4_645
N1 V1 O2 Cs3 71.07(16) . 4_645
Cs1 V1 O2 Cs3 -104.85(14) 7_645 4_645
O1 V1 O2 Cs1 -0.37(15) . 7_645
O3 V1 O2 Cs1 -99.39(12) . 7_645
O4 V1 O2 Cs1 97.60(12) . 7_645
N1 V1 O2 Cs1 175.92(10) . 7_645
Cs3 V1 O2 Cs1 104.85(14) 4_645 7_645
C7 N1 N2 C9 172.9(4) . .
V1 N1 N2 C9 0.5(4) . .
O3 C1 C2 C3 -175.9(4) . .
C6 C1 C2 C3 0.4(6) . .
O3 C1 C2 C7 3.0(6) . .
C6 C1 C2 C7 179.3(4) . .
Cs1 O1W Cs3 O8 -24.40(13) 6_556 6_556
Cs1 O1W Cs3 O5 -111.96(11) 6_556 5_655
Cs1 O1W Cs3 O12 -177.92(10) 6_556 .
Cs1 O1W Cs3 O10 -146.08(16) 6_556 .
Cs1 O1W Cs3 O6 -41.66(9) 6_556 6_556
Cs1 O1W Cs3 O2 25.12(9) 6_556 4_655
Cs1 O1W Cs3 O4 80.36(10) 6_556 4_655
Cs1 O1W Cs3 C9 90.15(11) 6_556 4_655
Cs1 O1W Cs3 C18 -5.53(14) 6_556 6_556
Cs1 O1W Cs3 C29 150.70(10) 6_556 .
Cs1 O1W Cs3 C20 -13.2(3) 6_556 6_556
O8 Cs3 V3 O9 -149.10(15) 6_556 .
O5 Cs3 V3 O9 166.77(14) 5_655 .
O12 Cs3 V3 O9 95.75(17) . .
O10 Cs3 V3 O9 -100.7(2) . .
O6 Cs3 V3 O9 -108.24(14) 6_556 .
O2 Cs3 V3 O9 -43.20(15) 4_655 .
O4 Cs3 V3 O9 0.11(14) 4_655 .
O1W Cs3 V3 O9 -58.59(14) . .
C9 Cs3 V3 O9 21.30(14) 4_655 .
C18 Cs3 V3 O9 -164.4(2) 6_556 .
C29 Cs3 V3 O9 87.19(14) . .
C20 Cs3 V3 O9 135.40(16) 6_556 .
O8 Cs3 V3 O10 -48.40(19) 6_556 .
O5 Cs3 V3 O10 -92.52(17) 5_655 .
O12 Cs3 V3 O10 -163.5(2) . .
O6 Cs3 V3 O10 -7.53(17) 6_556 .
O2 Cs3 V3 O10 57.51(18) 4_655 .
O4 Cs3 V3 O10 100.82(17) 4_655 .
O1W Cs3 V3 O10 42.12(18) . .
C9 Cs3 V3 O10 122.01(18) 4_655 .
C18 Cs3 V3 O10 -63.7(3) 6_556 .
C29 Cs3 V3 O10 -172.10(18) . .
C20 Cs3 V3 O10 -123.90(19) 6_556 .
O8 Cs3 V3 O11 -13.06(17) 6_556 .
O5 Cs3 V3 O11 -57.18(15) 5_655 .
O12 Cs3 V3 O11 -128.20(18) . .
O10 Cs3 V3 O11 35.3(2) . .
O6 Cs3 V3 O11 27.81(15) 6_556 .
O2 Cs3 V3 O11 92.85(16) 4_655 .
O4 Cs3 V3 O11 136.16(14) 4_655 .
O1W Cs3 V3 O11 77.46(15) . .
C9 Cs3 V3 O11 157.35(15) 4_655 .
C18 Cs3 V3 O11 -28.3(3) 6_556 .
C29 Cs3 V3 O11 -136.76(15) . .
C20 Cs3 V3 O11 -88.56(17) 6_556 .
O8 Cs3 V3 O12 115.15(15) 6_556 .
O5 Cs3 V3 O12 71.02(14) 5_655 .
O10 Cs3 V3 O12 163.5(2) . .
O6 Cs3 V3 O12 156.01(14) 6_556 .
O2 Cs3 V3 O12 -138.94(15) 4_655 .
O4 Cs3 V3 O12 -95.64(14) 4_655 .
O1W Cs3 V3 O12 -154.34(15) . .
C9 Cs3 V3 O12 -74.45(14) 4_655 .
C18 Cs3 V3 O12 99.9(2) 6_556 .
C29 Cs3 V3 O12 -8.56(14) . .
C20 Cs3 V3 O12 39.65(16) 6_556 .
O8 Cs3 V3 N5 92.21(15) 6_556 .
O5 Cs3 V3 N5 48.08(13) 5_655 .
O12 Cs3 V3 N5 -22.94(16) . .
O10 Cs3 V3 N5 140.6(2) . .
O6 Cs3 V3 N5 133.07(13) 6_556 .
O2 Cs3 V3 N5 -161.88(14) 4_655 .
O4 Cs3 V3 N5 -118.58(12) 4_655 .
O1W Cs3 V3 N5 -177.28(14) . .
C9 Cs3 V3 N5 -97.39(13) 4_655 .
C18 Cs3 V3 N5 76.9(2) 6_556 .
C29 Cs3 V3 N5 -31.50(13) . .
C20 Cs3 V3 N5 16.71(15) 6_556 .
C2 C1 O3 V1 -44.8(6) . .
C6 C1 O3 V1 138.8(3) . .
O2 V1 O3 C1 -66.5(4) . .
O1 V1 O3 C1 -176.3(4) . .
O4 V1 O3 C1 80.5(5) . .
N1 V1 O3 C1 41.3(4) . .
Cs1 V1 O3 C1 -124.5(4) 7_645 .
Cs3 V1 O3 C1 -34.9(5) 4_645 .
O5 V2 N3 C16 -78.5(4) . .
O6 V2 N3 C16 108.0(4) . .
O7 V2 N3 C16 24.1(4) . .
O8 V2 N3 C16 -179.4(4) . .
Cs1 V2 N3 C16 68.3(4) . .
Cs3 V2 N3 C16 146.9(3) 6 .
Cs2 V2 N3 C16 -164.0(4) 5_655 .
O5 V2 N3 N4 106.2(3) . .
O6 V2 N3 N4 -67.3(4) . .
O7 V2 N3 N4 -151.2(3) . .
O8 V2 N3 N4 5.4(3) . .
Cs1 V2 N3 N4 -106.9(2) . .
Cs3 V2 N3 N4 -28.4(3) 6 .
Cs2 V2 N3 N4 20.7(8) 5_655 .
C1 C2 C3 O11 -173.3(4) . .
C7 C2 C3 O11 7.8(6) . .
C1 C2 C3 C4 8.3(6) . .
C7 C2 C3 C4 -170.6(4) . .
O2 V1 O4 C9 104.9(3) . .
O1 V1 O4 C9 -145.5(3) . .
O3 V1 O4 C9 -42.1(4) . .
N1 V1 O4 C9 -1.9(3) . .
Cs1 V1 O4 C9 162.6(3) 7_645 .
Cs3 V1 O4 C9 98.4(3) 4_645 .
O2 V1 O4 Cs3 6.50(15) . 4_645
O1 V1 O4 Cs3 116.04(13) . 4_645
O3 V1 O4 Cs3 -140.6(2) . 4_645
N1 V1 O4 Cs3 -100.32(12) . 4_645
Cs1 V1 O4 Cs3 64.19(8) 7_645 4_645
O6 Cs2 O4W Cs1 43.6(5) 6_556 5_655
O6 Cs2 O4W Cs1 1.58(8) 5_655 5_655
O4W Cs2 O4W Cs1 -170.82(12) 2_655 5_655
O10 Cs2 O4W Cs1 83.90(10) 2_655 5_655
O10 Cs2 O4W Cs1 -92.75(10) . 5_655
V2 Cs2 O4W Cs1 49.64(19) 6_556 5_655
V2 Cs2 O4W Cs1 -10.92(8) 5_655 5_655
Cs3 Cs2 O4W Cs1 -50.00(15) . 5_655
Cs3 Cs2 O4W Cs1 43.30(7) 2_655 5_655
Cs1 Cs2 O4W Cs1 171.66(11) 6_556 5_655
C16 N3 N4 C18 179.9(4) . .
V2 N3 N4 C18 -4.1(4) . .
O11 C3 C4 C5 171.8(4) . .
C2 C3 C4 C5 -9.9(6) . .
O11 C3 C4 C25 -11.0(6) . .
C2 C3 C4 C25 167.3(4) . .
O6 V2 O5 Cs3 64.9(4) . 5_655
O7 V2 O5 Cs3 165.3(3) . 5_655
O8 V2 O5 Cs3 -33.7(4) . 5_655
N3 V2 O5 Cs3 -111.0(4) . 5_655
Cs1 V2 O5 Cs3 119.0(3) . 5_655
Cs3 V2 O5 Cs3 14.1(4) 6 5_655
Cs2 V2 O5 Cs3 59.6(3) 5_655 5_655
O9 V3 N5 C25 80.5(4) . .
O10 V3 N5 C25 -107.6(4) . .
O11 V3 N5 C25 -23.2(4) . .
O12 V3 N5 C25 -177.1(4) . .
Cs3 V3 N5 C25 -159.8(3) . .
O9 V3 N5 N6 -105.0(3) . .
O10 V3 N5 N6 66.9(4) . .
O11 V3 N5 N6 151.3(3) . .
O12 V3 N5 N6 -2.6(3) . .
Cs3 V3 N5 N6 14.8(3) . .
C3 C4 C5 O7 -169.8(4) . .
C25 C4 C5 O7 13.0(6) . .
C3 C4 C5 C6 2.6(6) . .
C25 C4 C5 C6 -174.6(4) . .
O5 V2 O6 Cs2 -8.3(2) . 5_655
O7 V2 O6 Cs2 -115.91(16) . 5_655
O8 V2 O6 Cs2 98.49(16) . 5_655
N3 V2 O6 Cs2 165.06(16) . 5_655
Cs1 V2 O6 Cs2 -142.4(2) . 5_655
Cs3 V2 O6 Cs2 110.32(19) 6 5_655
O5 V2 O6 Cs3 -118.64(15) . 6
O7 V2 O6 Cs3 133.78(13) . 6
O8 V2 O6 Cs3 -11.83(14) . 6
N3 V2 O6 Cs3 54.7(3) . 6
Cs1 V2 O6 Cs3 107.29(15) . 6
Cs2 V2 O6 Cs3 -110.32(19) 5_655 6
O5 V2 O6 Cs1 134.06(14) . .
O7 V2 O6 Cs1 26.48(13) . .
O8 V2 O6 Cs1 -119.12(12) . .
N3 V2 O6 Cs1 -52.5(3) . .
Cs3 V2 O6 Cs1 -107.29(15) 6 .
Cs2 V2 O6 Cs1 142.4(2) 5_655 .
O1W Cs1 O6 V2 159.36(17) 6 .
O7 Cs1 O6 V2 -21.44(11) . .
O1 Cs1 O6 V2 88.97(14) 7_645 .
O2 Cs1 O6 V2 69.68(13) 7_645 .
O3W Cs1 O6 V2 -115.35(14) . .
O4W Cs1 O6 V2 -145.81(16) 5_655 .
V1 Cs1 O6 V2 79.80(13) 7_645 .
Cs3 Cs1 O6 V2 113.66(16) 6 .
Cs2 Cs1 O6 V2 -143.9(2) 5_655 .
O1W Cs1 O6 Cs2 -56.70(12) 6 5_655
O7 Cs1 O6 Cs2 122.50(15) . 5_655
O1 Cs1 O6 Cs2 -127.10(11) 7_645 5_655
O2 Cs1 O6 Cs2 -146.38(14) 7_645 5_655
O3W Cs1 O6 Cs2 28.59(13) . 5_655
O4W Cs1 O6 Cs2 -1.87(10) 5_655 5_655
V1 Cs1 O6 Cs2 -136.26(10) 7_645 5_655
V2 Cs1 O6 Cs2 143.9(2) . 5_655
Cs3 Cs1 O6 Cs2 -102.40(13) 6 5_655
O1W Cs1 O6 Cs3 45.70(10) 6 6
O7 Cs1 O6 Cs3 -135.10(13) . 6
O1 Cs1 O6 Cs3 -24.69(10) 7_645 6
O2 Cs1 O6 Cs3 -43.98(8) 7_645 6
O3W Cs1 O6 Cs3 130.99(9) . 6
O4W Cs1 O6 Cs3 100.53(10) 5_655 6
V1 Cs1 O6 Cs3 -33.86(6) 7_645 6
V2 Cs1 O6 Cs3 -113.66(16) . 6
Cs2 Cs1 O6 Cs3 102.40(13) 5_655 6
C25 N5 N6 C27 179.1(4) . .
V3 N5 N6 C27 3.8(4) . .
O7 C5 C6 C1 177.8(4) . .
C4 C5 C6 C1 5.7(6) . .
O7 C5 C6 C16 0.2(6) . .
C4 C5 C6 C16 -171.9(4) . .
O3 C1 C6 C5 169.1(4) . .
C2 C1 C6 C5 -7.3(6) . .
O3 C1 C6 C16 -13.3(6) . .
C2 C1 C6 C16 170.3(4) . .
C6 C5 O7 V2 49.0(5) . .
C4 C5 O7 V2 -138.6(3) . .
C6 C5 O7 Cs1 -114.3(4) . .
C4 C5 O7 Cs1 58.2(5) . .
O5 V2 O7 C5 54.8(4) . .
O6 V2 O7 C5 165.7(3) . .
O8 V2 O7 C5 -92.2(4) . .
N3 V2 O7 C5 -50.7(3) . .
Cs1 V2 O7 C5 -166.8(4) . .
Cs3 V2 O7 C5 -154.3(3) 6 .
Cs2 V2 O7 C5 130.6(3) 5_655 .
O5 V2 O7 Cs1 -138.41(15) . .
O6 V2 O7 Cs1 -27.50(14) . .
O8 V2 O7 Cs1 74.6(2) . .
N3 V2 O7 Cs1 116.05(13) . .
Cs3 V2 O7 Cs1 12.45(14) 6 .
Cs2 V2 O7 Cs1 -62.62(9) 5_655 .
O1W Cs1 O7 C5 -174.4(3) 6 .
O1 Cs1 O7 C5 93.1(3) 7_645 .
O2 Cs1 O7 C5 118.3(3) 7_645 .
O6 Cs1 O7 C5 -175.3(4) . .
O3W Cs1 O7 C5 -81.1(3) . .
O4W Cs1 O7 C5 -127.6(3) 5_655 .
V1 Cs1 O7 C5 106.3(3) 7_645 .
V2 Cs1 O7 C5 166.5(4) . .
Cs3 Cs1 O7 C5 158.0(3) 6 .
Cs2 Cs1 O7 C5 -149.2(3) 5_655 .
O1W Cs1 O7 V2 19.08(16) 6 .
O1 Cs1 O7 V2 -73.35(13) 7_645 .
O2 Cs1 O7 V2 -48.21(11) 7_645 .
O6 Cs1 O7 V2 18.23(10) . .
O3W Cs1 O7 V2 112.42(12) . .
O4W Cs1 O7 V2 65.95(12) 5_655 .
V1 Cs1 O7 V2 -60.21(11) 7_645 .
Cs3 Cs1 O7 V2 -8.53(9) 6 .
Cs2 Cs1 O7 V2 44.35(9) 5_655 .
N2 N1 C7 C2 174.0(3) . .
V1 N1 C7 C2 -15.1(6) . .
N2 N1 C7 C8 -7.5(5) . .
V1 N1 C7 C8 163.3(3) . .
C3 C2 C7 N1 -158.1(4) . .
C1 C2 C7 N1 23.0(6) . .
C3 C2 C7 C8 23.4(6) . .
C1 C2 C7 C8 -155.4(4) . .
O5 V2 O8 C18 -110.1(3) . .
O6 V2 O8 C18 139.5(3) . .
O7 V2 O8 C18 37.0(4) . .
N3 V2 O8 C18 -5.8(3) . .
Cs1 V2 O8 C18 90.5(3) . .
Cs3 V2 O8 C18 127.6(3) 6 .
Cs2 V2 O8 C18 176.6(3) 5_655 .
O5 V2 O8 Cs3 122.30(15) . 6
O6 V2 O8 Cs3 11.90(14) . 6
O7 V2 O8 Cs3 -90.7(2) . 6
N3 V2 O8 Cs3 -133.41(14) . 6
Cs1 V2 O8 Cs3 -37.11(11) . 6
Cs2 V2 O8 Cs3 48.98(9) 5_655 6
N1 N2 C9 O4 -2.2(6) . .
N1 N2 C9 C10 177.9(4) . .
N1 N2 C9 Cs3 70.5(3) . 4_645
V1 O4 C9 N2 3.1(6) . .
Cs3 O4 C9 N2 101.3(4) 4_645 .
V1 O4 C9 C10 -177.0(3) . .
Cs3 O4 C9 C10 -78.8(4) 4_645 .
V1 O4 C9 Cs3 -98.2(2) . 4_645
O9 V3 O10 Cs3 95.42(17) . .
O11 V3 O10 Cs3 -155.95(14) . .
O12 V3 O10 Cs3 -12.03(15) . .
N5 V3 O10 Cs3 -76.2(3) . .
O9 V3 O10 Cs2 -153.0(2) . .
O11 V3 O10 Cs2 -44.4(2) . .
O12 V3 O10 Cs2 99.5(2) . .
N5 V3 O10 Cs2 35.3(4) . .
Cs3 V3 O10 Cs2 111.6(3) . .
O8 Cs3 O10 V3 147.11(13) 6_556 .
O5 Cs3 O10 V3 82.70(16) 5_655 .
O12 Cs3 O10 V3 10.02(12) . .
O6 Cs3 O10 V3 172.66(17) 6_556 .
O2 Cs3 O10 V3 -136.35(14) 4_655 .
O4 Cs3 O10 V3 -83.48(16) 4_655 .
O1W Cs3 O10 V3 -126.6(2) . .
C9 Cs3 O10 V3 -63.65(17) 4_655 .
C18 Cs3 O10 V3 151.17(14) 6_556 .
C29 Cs3 O10 V3 7.70(17) . .
C20 Cs3 O10 V3 81.1(2) 6_556 .
O8 Cs3 O10 Cs2 4.53(11) 6_556 .
O5 Cs3 O10 Cs2 -59.88(8) 5_655 .
O12 Cs3 O10 Cs2 -132.56(12) . .
O6 Cs3 O10 Cs2 30.08(7) 6_556 .
O2 Cs3 O10 Cs2 81.08(9) 4_655 .
O4 Cs3 O10 Cs2 133.94(7) 4_655 .
O1W Cs3 O10 Cs2 90.87(11) . .
C9 Cs3 O10 Cs2 153.77(8) 4_655 .
C18 Cs3 O10 Cs2 8.60(17) 6_556 .
C29 Cs3 O10 Cs2 -134.87(8) . .
C20 Cs3 O10 Cs2 -61.52(15) 6_556 .
O6 Cs2 O10 V3 -151.5(2) 6_556 .
O6 Cs2 O10 V3 -56.1(2) 5_655 .
O4W Cs2 O10 V3 19.5(3) . .
O4W Cs2 O10 V3 132.3(3) 2_655 .
O10 Cs2 O10 V3 -103.5(2) 2_655 .
V2 Cs2 O10 V3 -141.7(2) 6_556 .
V2 Cs2 O10 V3 -65.1(2) 5_655 .
Cs3 Cs2 O10 V3 -120.1(3) . .
Cs3 Cs2 O10 V3 -88.0(2) 2_655 .
Cs1 Cs2 O10 V3 -25.6(2) 5_655 .
Cs1 Cs2 O10 V3 177.4(2) 6_556 .
O6 Cs2 O10 Cs3 -31.41(7) 6_556 .
O6 Cs2 O10 Cs3 63.96(8) 5_655 .
O4W Cs2 O10 Cs3 139.50(9) . .
O4W Cs2 O10 Cs3 -107.60(10) 2_655 .
O10 Cs2 O10 Cs3 16.56(5) 2_655 .
V2 Cs2 O10 Cs3 -21.62(6) 6_556 .
V2 Cs2 O10 Cs3 54.95(5) 5_655 .
Cs3 Cs2 O10 Cs3 32.08(10) 2_655 .
Cs1 Cs2 O10 Cs3 94.44(5) 5_655 .
Cs1 Cs2 O10 Cs3 -62.54(5) 6_556 .
N2 C9 C10 C15 3.2(6) . .
O4 C9 C10 C15 -176.7(4) . .
Cs3 C9 C10 C15 121.3(4) 4_645 .
N2 C9 C10 C11 -174.7(4) . .
O4 C9 C10 C11 5.4(6) . .
Cs3 C9 C10 C11 -56.6(4) 4_645 .
C4 C3 O11 V3 -39.1(6) . .
C2 C3 O11 V3 142.5(3) . .
O9 V3 O11 C3 -56.3(4) . .
O10 V3 O11 C3 -168.2(4) . .
O12 V3 O11 C3 91.9(4) . .
N5 V3 O11 C3 46.9(4) . .
Cs3 V3 O11 C3 167.2(3) . .
C15 C10 C11 C12 -0.3(7) . .
C9 C10 C11 C12 177.6(4) . .
O9 V3 O12 C27 102.6(3) . .
O10 V3 O12 C27 -146.5(3) . .
O11 V3 O12 C27 -45.6(4) . .
N5 V3 O12 C27 0.9(3) . .
Cs3 V3 O12 C27 -158.2(4) . .
O9 V3 O12 Cs3 -99.19(15) . .
O10 V3 O12 Cs3 11.71(15) . .
O11 V3 O12 Cs3 112.60(19) . .
N5 V3 O12 Cs3 159.05(15) . .
O8 Cs3 O12 C27 46.9(4) 6_556 .
O5 Cs3 O12 C27 54.1(3) 5_655 .
O10 Cs3 O12 C27 146.7(4) . .
O6 Cs3 O12 C27 124.0(3) 6_556 .
O2 Cs3 O12 C27 -131.1(3) 4_655 .
O4 Cs3 O12 C27 -115.8(3) 4_655 .
O1W Cs3 O12 C27 177.7(3) . .
C9 Cs3 O12 C27 -96.7(3) 4_655 .
C18 Cs3 O12 C27 11.0(4) 6_556 .
C29 Cs3 O12 C27 -36.4(3) . .
C20 Cs3 O12 C27 3.8(4) 6_556 .
O8 Cs3 O12 V3 -107.92(15) 6_556 .
O5 Cs3 O12 V3 -100.75(14) 5_655 .
O10 Cs3 O12 V3 -8.14(10) . .
O6 Cs3 O12 V3 -30.85(17) 6_556 .
O2 Cs3 O12 V3 74.0(2) 4_655 .
O4 Cs3 O12 V3 89.33(12) 4_655 .
O1W Cs3 O12 V3 22.89(13) . .
C9 Cs3 O12 V3 108.48(13) 4_655 .
C18 Cs3 O12 V3 -143.82(15) 6_556 .
C29 Cs3 O12 V3 168.75(19) . .
C20 Cs3 O12 V3 -151.01(12) 6_556 .
C10 C11 C12 C13 -0.1(7) . .
C11 C12 C13 C14 0.2(8) . .
C12 C13 C14 C15 0.1(8) . .
C13 C14 C15 C10 -0.4(8) . .
C11 C10 C15 C14 0.5(7) . .
C9 C10 C15 C14 -177.4(4) . .
N4 N3 C16 C6 179.6(3) . .
V2 N3 C16 C6 4.4(6) . .
N4 N3 C16 C17 4.8(6) . .
V2 N3 C16 C17 -170.5(3) . .
C5 C6 C16 N3 -23.8(6) . .
C1 C6 C16 N3 158.6(4) . .
C5 C6 C16 C17 151.0(4) . .
C1 C6 C16 C17 -26.5(6) . .
N3 N4 C18 O8 -0.6(6) . .
N3 N4 C18 C19 -179.5(3) . .
N3 N4 C18 Cs3 62.0(5) . 6
V2 O8 C18 N4 5.8(5) . .
Cs3 O8 C18 N4 129.5(4) 6 .
V2 O8 C18 C19 -175.3(3) . .
Cs3 O8 C18 C19 -51.6(4) 6 .
V2 O8 C18 Cs3 -123.6(3) . 6
N4 C18 C19 C24 -31.0(6) . .
O8 C18 C19 C24 150.1(4) . .
Cs3 C18 C19 C24 114.2(4) 6 .
N4 C18 C19 C20 150.3(4) . .
O8 C18 C19 C20 -28.7(6) . .
Cs3 C18 C19 C20 -64.6(4) 6 .
N4 C18 C19 Cs3 -145.1(4) . 6
O8 C18 C19 Cs3 36.0(3) . 6
C24 C19 C20 C21 3.2(7) . .
C18 C19 C20 C21 -178.0(4) . .
Cs3 C19 C20 C21 118.8(4) 6 .
C24 C19 C20 Cs3 -115.6(4) . 6
C18 C19 C20 Cs3 63.2(4) . 6
C19 C20 C21 C22 -3.2(7) . .
Cs3 C20 C21 C22 94.4(5) 6 .
C19 C20 C21 Cs4 69.6(4) . 7_645
Cs3 C20 C21 Cs4 167.2(2) 6 7_645
C20 C21 C22 C23 1.4(7) . .
Cs4 C21 C22 C23 -73.7(4) 7_645 .
C20 C21 C22 Cs4 75.1(4) . 7_645
C21 C22 C23 C24 0.4(7) . .
Cs4 C22 C23 C24 -73.0(4) 7_645 .
C21 C22 C23 Cs4 73.4(4) . 7_645
C20 C19 C24 C23 -1.5(7) . .
C18 C19 C24 C23 179.8(4) . .
Cs3 C19 C24 C23 -92.1(5) 6 .
C20 C19 C24 Cs4 -71.4(4) . 7_645
C18 C19 C24 Cs4 109.9(4) . 7_645
Cs3 C19 C24 Cs4 -162.0(2) 6 7_645
C22 C23 C24 C19 -0.3(7) . .
Cs4 C23 C24 C19 -71.4(4) 7_645 .
C22 C23 C24 Cs4 71.1(4) . 7_645
N6 N5 C25 C4 179.6(4) . .
V3 N5 C25 C4 -5.9(6) . .
N6 N5 C25 C26 -6.1(6) . .
V3 N5 C25 C26 168.4(3) . .
C3 C4 C25 N5 29.7(6) . .
C5 C4 C25 N5 -153.1(4) . .
C3 C4 C25 C26 -144.6(4) . .
C5 C4 C25 C26 32.5(6) . .
V3 O12 C27 N6 1.2(5) . .
Cs3 O12 C27 N6 -150.5(3) . .
V3 O12 C27 C28 -179.9(3) . .
Cs3 O12 C27 C28 28.4(5) . .
N5 N6 C27 O12 -3.3(5) . .
N5 N6 C27 C28 177.8(4) . .
O12 C27 C28 C29 28.2(6) . .
N6 C27 C28 C29 -152.9(4) . .
O12 C27 C28 C33 -147.4(4) . .
N6 C27 C28 C33 31.6(6) . .
C33 C28 C29 C30 -2.4(7) . .
C27 C28 C29 C30 -178.1(4) . .
C33 C28 C29 Cs3 127.1(4) . .
C27 C28 C29 Cs3 -48.5(4) . .
O8 Cs3 C29 C30 29.0(4) 6_556 .
O5 Cs3 C29 C30 94.9(4) 5_655 .
O12 Cs3 C29 C30 169.4(4) . .
O10 Cs3 C29 C30 171.8(3) . .
O6 Cs3 C29 C30 82.3(5) 6_556 .
O2 Cs3 C29 C30 -48.2(4) 4_655 .
O4 Cs3 C29 C30 -85.6(3) 4_655 .
O1W Cs3 C29 C30 -145.7(3) . .
C9 Cs3 C29 C30 -78.1(4) 4_655 .
C18 Cs3 C29 C30 12.5(4) 6_556 .
C20 Cs3 C29 C30 28.1(3) 6_556 .
O8 Cs3 C29 C28 -102.9(3) 6_556 .
O5 Cs3 C29 C28 -36.9(3) 5_655 .
O12 Cs3 C29 C28 37.6(3) . .
O10 Cs3 C29 C28 40.0(3) . .
O6 Cs3 C29 C28 -49.6(5) 6_556 .
O2 Cs3 C29 C28 179.9(3) 4_655 .
O4 Cs3 C29 C28 142.5(3) 4_655 .
O1W Cs3 C29 C28 82.4(3) . .
C9 Cs3 C29 C28 150.0(3) 4_655 .
C18 Cs3 C29 C28 -119.4(3) 6_556 .
C20 Cs3 C29 C28 -103.8(3) 6_556 .
C28 C29 C30 C31 1.9(8) . .
Cs3 C29 C30 C31 -118.5(4) . .
C29 C30 C31 C32 0.0(8) . .
C30 C31 C32 C33 -1.3(7) . .
C29 C28 C33 C32 1.2(7) . .
C27 C28 C33 C32 176.7(4) . .
C31 C32 C33 C28 0.7(7) . .
