#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:41:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179123 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/85/4308523.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_4308523
loop_
_publ_author_name
'Bee-Lean Ooi'
'Inger Søtofte'
'Maja F. Bendtsen'
'Astrid Munch'
'Loa C. Nielsen'
'Jonas Henriksen'
_publ_contact_author_name        'Bee-Lean Ooi'
_publ_section_title
;
An Unprecedented Tetranuclear Niobium Aqua Ion with a Capping μ4-Sulfido
Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              480
_journal_page_last               482
_journal_paper_doi               10.1021/ic048659j
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         Cs4.26,Na1.74,Nb4SO5(NCS)10,0.33H2O
_chemical_formula_sum            'C10 H0.67 Cs4.26 N10 Na1.74 Nb4 O5.33 S11'
_chemical_formula_weight         1676.70
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   20.8033(6)
_cell_length_b                   20.8033(6)
_cell_length_c                   18.1398(8)
_cell_measurement_temperature    120(2)
_cell_volume                     6798.7(4)
_computing_cell_refinement       'SAINT (Bruker AXS,1998)'
_computing_data_collection       'SMART (Bruker AXS,1998)'
_computing_data_reduction        'SAINT (Bruker AXS,1998)'
_computing_molecular_graphics    'SHELXTL,ver.6.12 (Sheldrick,2001)'
_computing_structure_refinement  'SHELXTL,ver.6.12 (Sheldrick,2001)'
_computing_structure_solution    'SHELXTL,ver.6.12 (Sheldrick,2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens SMART CCD Platform'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48479
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count no
_diffrn_standards_interval_time  no
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    4.917
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,ver2.03 (Sheldrick,2001)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    2.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-shaped
_exptl_crystal_F_000             4601
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.295
_refine_diff_density_min         -2.177
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5657
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1008P)²+70.4794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.2020
_reflns_number_gt                4411
_reflns_number_total             5657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048659jsi20041217_044017.cif
_cod_data_source_block           nbR
_cod_database_code               4308523
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb 0.12892(6) 0.80705(6) 0.7500 0.0276(2) Uani 1 2 d S . .
Nb2 Nb 0.07372(4) 0.66977(4) 0.67275(4) 0.0279(2) Uani 1 1 d . . .
Nb3 Nb -0.06318(6) 0.57843(6) 0.7500 0.0291(3) Uani 1 2 d S . .
O1 O 0.1682(3) 0.7710(3) 0.6687(3) 0.0314(13) Uani 1 1 d . . .
O2 O 0.1244(5) 0.6377(5) 0.7500 0.0345(19) Uani 1 2 d S . .
O3 O -0.0095(4) 0.5628(3) 0.6697(3) 0.0375(14) Uani 1 1 d . . .
S7 S 0.00123(15) 0.71124(15) 0.7500 0.0246(5) Uani 1 2 d S . .
N1 N 0.2360(6) 0.9097(7) 0.7500 0.041(3) Uani 1 2 d S . .
C1 C 0.2753(9) 0.9741(9) 0.7500 0.049(4) Uani 1 2 d S . .
S1 S 0.3343(3) 1.0630(3) 0.7500 0.0804(17) Uani 1 2 d S . .
N2 N 0.0995(4) 0.8638(4) 0.6700(4) 0.0368(17) Uani 1 1 d . . .
C2 C 0.0835(5) 0.8977(5) 0.6321(5) 0.0354(19) Uani 1 1 d D . .
S2 S 0.0630(2) 0.9397(2) 0.5694(3) 0.0448(10) Uani 0.700(7) 1 d PD . .
S2' S 0.0581(6) 0.9570(6) 0.6042(6) 0.0448(10) Uani 0.300(7) 1 d PD . .
N3 N 0.0283(4) 0.6959(4) 0.5782(4) 0.0353(16) Uani 1 1 d . . .
C3 C 0.0026(5) 0.7008(5) 0.5240(5) 0.0362(19) Uani 1 1 d D . .
S3 S -0.039(2) 0.7074(17) 0.4507(14) 0.047(3) Uani 0.64(11) 1 d PD . .
S3' S -0.025(2) 0.710(3) 0.4424(11) 0.047(3) Uani 0.36(11) 1 d PD . .
N4 N 0.1280(6) 0.6335(5) 0.5925(5) 0.049(2) Uani 1 1 d . . .
C4 C 0.1415(11) 0.6031(9) 0.5501(8) 0.132(10) Uani 1 1 d D . .
S4 S 0.1190(8) 0.5301(6) 0.4845(5) 0.118(3) Uani 0.490(7) 1 d PD . .
S4' S 0.2048(8) 0.5852(6) 0.5021(5) 0.118(3) Uani 0.510(7) 1 d PD . .
N5 N -0.1349(7) 0.4589(7) 0.7500 0.045(3) Uani 1 2 d S . .
C5 C -0.1740(9) 0.3970(8) 0.7500 0.046(3) Uani 1 2 d S . .
S5 S -0.2290(4) 0.3084(3) 0.7500 0.120(3) Uani 1 2 d S . .
N6 N -0.1404(4) 0.5777(4) 0.6686(5) 0.0415(18) Uani 1 1 d . . .
C6 C -0.1810(5) 0.5710(5) 0.6218(6) 0.040(2) Uani 1 1 d . . .
S6 S -0.2355(2) 0.56576(19) 0.5553(2) 0.0665(10) Uani 1 1 d . . .
Cs1 Cs 0.11342(4) 0.23649(4) 0.39741(4) 0.0484(2) Uani 1 1 d . . .
Cs2 Cs 0.45041(17) 0.0450(4) 0.6172(2) 0.0797(14) Uani 0.40 1 d P . .
Cs2A Cs 0.4288(4) 0.0125(3) 0.6318(5) 0.0797(14) Uani 0.25 1 d P . .
Cs2B Cs 0.4702(7) 0.0532(11) 0.5996(7) 0.0797(14) Uani 0.15 1 d P . .
Cs3 Cs 0.65268(18) 0.2888(2) 0.61114(15) 0.0704(8) Uani 0.30 1 d P . .
Cs3A Cs 0.6667 0.3333 0.5822(11) 0.0704(8) Uani 0.09 3 d SP . .
Na1 Na 0.1191(14) 0.1583(12) 0.2500 0.087(6) Uani 0.44 2 d SP . .
Na2 Na 0.3938(13) -0.101(2) 0.7500 0.135(13) Uani 0.40 2 d SP . .
Na3 Na 0.3013(6) -0.1677(12) 0.6204(8) 0.116(7) Uani 0.45 1 d P . .
O4 O 0.0000 0.0000 0.7500 0.095(8) Uani 1 6 d S . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
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
O1 Nb1 O1 94.7(3) 10_557 . ?
O1 Nb1 N2 170.4(3) 10_557 . ?
O1 Nb1 N2 89.4(3) . . ?
O1 Nb1 N2 89.4(3) 10_557 10_557 ?
O1 Nb1 N2 170.4(3) . 10_557 ?
N2 Nb1 N2 85.2(4) . 10_557 ?
O1 Nb1 N1 87.6(3) 10_557 . ?
O1 Nb1 N1 87.6(3) . . ?
N2 Nb1 N1 83.9(3) . . ?
N2 Nb1 N1 83.9(3) 10_557 . ?
O1 Nb1 S7 100.32(18) 10_557 . ?
O1 Nb1 S7 100.32(18) . . ?
N2 Nb1 S7 87.4(2) . . ?
N2 Nb1 S7 87.4(2) 10_557 . ?
N1 Nb1 S7 168.2(3) . . ?
O1 Nb1 Nb2 91.28(17) 10_557 . ?
O1 Nb1 Nb2 45.62(17) . . ?
N2 Nb1 Nb2 97.8(2) . . ?
N2 Nb1 Nb2 143.1(2) 10_557 . ?
N1 Nb1 Nb2 133.0(2) . . ?
S7 Nb1 Nb2 56.20(6) . . ?
O1 Nb1 Nb2 45.62(17) 10_557 10_557 ?
O1 Nb1 Nb2 91.28(17) . 10_557 ?
N2 Nb1 Nb2 143.1(2) . 10_557 ?
N2 Nb1 Nb2 97.8(2) 10_557 10_557 ?
N1 Nb1 Nb2 133.0(2) . 10_557 ?
S7 Nb1 Nb2 56.20(6) . 10_557 ?
Nb2 Nb1 Nb2 58.75(4) . 10_557 ?
O3 Nb2 O1 170.5(3) . . ?
O3 Nb2 O2 87.6(3) . . ?
O1 Nb2 O2 88.5(3) . . ?
O3 Nb2 N3 90.8(3) . . ?
O1 Nb2 N3 91.6(3) . . ?
O2 Nb2 N3 170.2(3) . . ?
O3 Nb2 N4 84.7(3) . . ?
O1 Nb2 N4 86.3(3) . . ?
O2 Nb2 N4 84.5(3) . . ?
N3 Nb2 N4 85.7(3) . . ?
O3 Nb2 S7 93.60(19) . . ?
O1 Nb2 S7 95.72(18) . . ?
O2 Nb2 S7 103.02(16) . . ?
N3 Nb2 S7 86.8(2) . . ?
N4 Nb2 S7 172.2(3) . . ?
O3 Nb2 Nb2 91.58(18) . 10_557 ?
O1 Nb2 Nb2 92.06(16) . 10_557 ?
O2 Nb2 Nb2 47.02(16) . 10_557 ?
N3 Nb2 Nb2 142.76(19) . 10_557 ?
N4 Nb2 Nb2 131.5(2) . 10_557 ?
S7 Nb2 Nb2 56.01(4) . 10_557 ?
O3 Nb2 Nb1 143.88(18) . . ?
O1 Nb2 Nb1 44.56(16) . . ?
O2 Nb2 Nb1 88.6(2) . . ?
N3 Nb2 Nb1 98.4(2) . . ?
N4 Nb2 Nb1 130.6(3) . . ?
S7 Nb2 Nb1 52.55(7) . . ?
Nb2 Nb2 Nb1 60.623(18) 10_557 . ?
O3 Nb2 Nb3 42.89(18) . . ?
O1 Nb2 Nb3 145.47(16) . . ?
O2 Nb2 Nb3 87.3(2) . . ?
N3 Nb2 Nb3 98.1(2) . . ?
N4 Nb2 Nb3 127.3(3) . . ?
S7 Nb2 Nb3 52.24(7) . . ?
Nb2 Nb2 Nb3 60.846(18) 10_557 . ?
Nb1 Nb2 Nb3 101.06(3) . . ?
O3 Nb3 O3 96.1(4) 10_557 . ?
O3 Nb3 N5 86.1(3) 10_557 . ?
O3 Nb3 N5 86.1(3) . . ?
O3 Nb3 N6 169.5(3) 10_557 . ?
O3 Nb3 N6 88.5(3) . . ?
N5 Nb3 N6 84.8(3) . . ?
O3 Nb3 N6 88.5(3) 10_557 10_557 ?
O3 Nb3 N6 169.5(3) . 10_557 ?
N5 Nb3 N6 84.8(3) . 10_557 ?
N6 Nb3 N6 85.4(5) . 10_557 ?
O3 Nb3 S7 98.90(19) 10_557 . ?
O3 Nb3 S7 98.90(19) . . ?
N5 Nb3 S7 172.4(4) . . ?
N6 Nb3 S7 89.6(2) . . ?
N6 Nb3 S7 89.6(2) 10_557 . ?
O3 Nb3 Nb2 44.67(19) 10_557 10_557 ?
O3 Nb3 Nb2 90.8(2) . 10_557 ?
N5 Nb3 Nb2 130.1(3) . 10_557 ?
N6 Nb3 Nb2 145.0(2) . 10_557 ?
N6 Nb3 Nb2 99.1(2) 10_557 10_557 ?
S7 Nb3 Nb2 55.91(6) . 10_557 ?
O3 Nb3 Nb2 90.8(2) 10_557 . ?
O3 Nb3 Nb2 44.67(19) . . ?
N5 Nb3 Nb2 130.1(3) . . ?
N6 Nb3 Nb2 99.1(2) . . ?
N6 Nb3 Nb2 145.0(2) 10_557 . ?
S7 Nb3 Nb2 55.91(6) . . ?
Nb2 Nb3 Nb2 58.31(4) 10_557 . ?
O3 Nb3 Cs2B 94.9(3) 10_557 2 ?
O3 Nb3 Cs2B 33.5(3) . 2 ?
N5 Nb3 Cs2B 52.7(3) . 2 ?
N6 Nb3 Cs2B 83.7(3) . 2 ?
N6 Nb3 Cs2B 136.9(3) 10_557 2 ?
S7 Nb3 Cs2B 131.81(19) . 2 ?
Nb2 Nb3 Cs2B 113.3(3) 10_557 2 ?
Nb2 Nb3 Cs2B 78.1(2) . 2 ?
O3 Nb3 Cs2B 33.5(3) 10_557 11_557 ?
O3 Nb3 Cs2B 94.9(3) . 11_557 ?
N5 Nb3 Cs2B 52.7(3) . 11_557 ?
N6 Nb3 Cs2B 136.9(3) . 11_557 ?
N6 Nb3 Cs2B 83.7(3) 10_557 11_557 ?
S7 Nb3 Cs2B 131.80(19) . 11_557 ?
Nb2 Nb3 Cs2B 78.1(2) 10_557 11_557 ?
Nb2 Nb3 Cs2B 113.3(3) . 11_557 ?
Cs2B Nb3 Cs2B 76.4(3) 2 11_557 ?
O3 Nb3 Cs2 89.0(2) 10_557 2 ?
O3 Nb3 Cs2 35.6(2) . 2 ?
N5 Nb3 Cs2 50.8(3) . 2 ?
N6 Nb3 Cs2 89.3(2) . 2 ?
N6 Nb3 Cs2 135.6(2) 10_557 2 ?
S7 Nb3 Cs2 134.48(11) . 2 ?
Nb2 Nb3 Cs2 109.73(8) 10_557 2 ?
Nb2 Nb3 Cs2 79.40(10) . 2 ?
Cs2B Nb3 Cs2 6.07(15) 2 2 ?
Cs2B Nb3 Cs2 70.59(17) 11_557 2 ?
O3 Nb3 Cs2 35.6(2) 10_557 11_557 ?
O3 Nb3 Cs2 89.0(2) . 11_557 ?
N5 Nb3 Cs2 50.8(3) . 11_557 ?
N6 Nb3 Cs2 135.6(2) . 11_557 ?
N6 Nb3 Cs2 89.3(2) 10_557 11_557 ?
S7 Nb3 Cs2 134.48(11) . 11_557 ?
Nb2 Nb3 Cs2 79.40(10) 10_557 11_557 ?
Nb2 Nb3 Cs2 109.73(8) . 11_557 ?
Cs2B Nb3 Cs2 70.59(17) 2 11_557 ?
Cs2B Nb3 Cs2 6.07(15) 11_557 11_557 ?
Cs2 Nb3 Cs2 64.71(12) 2 11_557 ?
Nb1 O1 Nb2 89.8(2) . . ?
Nb1 O1 Na3 127.5(5) . 1_565 ?
Nb2 O1 Na3 140.5(5) . 1_565 ?
Nb2 O2 Nb2 86.0(3) . 10_557 ?
Nb2 O2 Na2 120.4(6) . 2 ?
Nb2 O2 Na2 120.4(6) 10_557 2 ?
Nb3 O3 Nb2 92.4(3) . . ?
Nb3 O3 Cs2B 125.2(4) . 2 ?
Nb2 O3 Cs2B 142.0(4) . 2 ?
Nb3 O3 Cs2A 126.6(3) . 2 ?
Nb2 O3 Cs2A 132.4(3) . 2 ?
Cs2B O3 Cs2A 19.5(4) 2 2 ?
Nb3 O3 Cs2 123.0(3) . 2 ?
Nb2 O3 Cs2 141.7(3) . 2 ?
Cs2B O3 Cs2 8.6(3) 2 2 ?
Cs2A O3 Cs2 12.00(12) 2 2 ?
Nb3 S7 Nb1 135.13(12) . . ?
Nb3 S7 Nb2 71.85(8) . 10_557 ?
Nb1 S7 Nb2 71.25(7) . 10_557 ?
Nb3 S7 Nb2 71.85(8) . . ?
Nb1 S7 Nb2 71.25(7) . . ?
Nb2 S7 Nb2 67.97(8) 10_557 . ?
Nb3 S7 Cs1 104.09(7) . 7_566 ?
Nb1 S7 Cs1 109.36(7) . 7_566 ?
Nb2 S7 Cs1 172.53(7) 10_557 7_566 ?
Nb2 S7 Cs1 104.96(2) . 7_566 ?
Nb3 S7 Cs1 104.09(7) . 4_565 ?
Nb1 S7 Cs1 109.36(7) . 4_565 ?
Nb2 S7 Cs1 104.96(2) 10_557 4_565 ?
Nb2 S7 Cs1 172.53(7) . 4_565 ?
Cs1 S7 Cs1 81.99(5) 7_566 4_565 ?
C1 N1 Nb1 155.1(13) . . ?
N1 C1 S1 176.5(16) . . ?
N1 C1 Cs2A 106.8(9) . 10_567 ?
S1 C1 Cs2A 70.5(5) . 10_567 ?
N1 C1 Cs2A 106.8(9) . 1_565 ?
S1 C1 Cs2A 70.5(5) . 1_565 ?
Cs2A C1 Cs2A 73.4(4) 10_567 1_565 ?
C1 S1 Cs2A 82.8(5) . 10_567 ?
C1 S1 Cs2A 82.8(5) . 1_565 ?
Cs2A S1 Cs2A 77.9(3) 10_567 1_565 ?
C1 S1 Cs2 92.6(5) . 10_567 ?
Cs2A S1 Cs2 10.42(13) 10_567 10_567 ?
Cs2A S1 Cs2 82.4(2) 1_565 10_567 ?
C1 S1 Cs2 92.6(5) . 1_565 ?
Cs2A S1 Cs2 82.4(2) 10_567 1_565 ?
Cs2A S1 Cs2 10.42(13) 1_565 1_565 ?
Cs2 S1 Cs2 85.1(2) 10_567 1_565 ?
C1 S1 Cs1 98.4(5) . 8_566 ?
Cs2A S1 Cs1 175.7(2) 10_567 8_566 ?
Cs2A S1 Cs1 98.04(13) 1_565 8_566 ?
Cs2 S1 Cs1 168.95(17) 10_567 8_566 ?
Cs2 S1 Cs1 93.42(8) 1_565 8_566 ?
C1 S1 Cs1 98.4(5) . 5_565 ?
Cs2A S1 Cs1 98.04(13) 10_567 5_565 ?
Cs2A S1 Cs1 175.7(2) 1_565 5_565 ?
Cs2 S1 Cs1 93.42(8) 10_567 5_565 ?
Cs2 S1 Cs1 168.95(17) 1_565 5_565 ?
Cs1 S1 Cs1 85.93(15) 8_566 5_565 ?
C1 S1 Cs2B 95.3(6) . 10_567 ?
Cs2A S1 Cs2B 13.1(3) 10_567 10_567 ?
Cs2A S1 Cs2B 83.3(3) 1_565 10_567 ?
Cs2 S1 Cs2B 2.7(4) 10_567 10_567 ?
Cs2 S1 Cs2B 85.5(2) 1_565 10_567 ?
Cs1 S1 Cs2B 166.3(3) 8_566 10_567 ?
Cs1 S1 Cs2B 92.5(2) 5_565 10_567 ?
C1 S1 Cs2B 95.3(6) . 1_565 ?
Cs2A S1 Cs2B 83.3(3) 10_567 1_565 ?
Cs2A S1 Cs2B 13.1(3) 1_565 1_565 ?
Cs2 S1 Cs2B 85.5(2) 10_567 1_565 ?
Cs2 S1 Cs2B 2.7(4) 1_565 1_565 ?
Cs1 S1 Cs2B 92.5(2) 8_566 1_565 ?
Cs1 S1 Cs2B 166.3(3) 5_565 1_565 ?
Cs2B S1 Cs2B 85.8(4) 10_567 1_565 ?
C2 N2 Nb1 174.1(8) . . ?
N2 C2 S2 172.0(9) . . ?
N2 C2 S2' 161.1(10) . . ?
S2 C2 S2' 26.9(4) . . ?
N2 C2 Cs1 100.2(6) . 7_566 ?
S2 C2 Cs1 79.2(3) . 7_566 ?
S2' C2 Cs1 82.6(5) . 7_566 ?
S2' S2 C2 78.7(8) . . ?
S2' S2 Cs1 91.9(9) . 7_566 ?
C2 S2 Cs1 75.5(3) . 7_566 ?
S2' S2 Cs1 169.0(10) . 3_565 ?
C2 S2 Cs1 102.1(4) . 3_565 ?
Cs1 S2 Cs1 98.93(11) 7_566 3_565 ?
S2' S2 Cs1 70.9(9) . 8_566 ?
C2 S2 Cs1 93.2(3) . 8_566 ?
Cs1 S2 Cs1 161.25(15) 7_566 8_566 ?
Cs1 S2 Cs1 98.08(10) 3_565 8_566 ?
S2 S2' C2 74.4(8) . . ?
S2 S2' Na1 136.1(11) . 8_566 ?
C2 S2' Na1 77.5(7) . 8_566 ?
S2 S2' Cs1 97.5(10) . 8_566 ?
C2 S2' Cs1 99.1(5) . 8_566 ?
Na1 S2' Cs1 54.7(3) 8_566 8_566 ?
S2 S2' Cs1 76.7(9) . 7_566 ?
C2 S2' Cs1 72.1(5) . 7_566 ?
Na1 S2' Cs1 124.9(4) 8_566 7_566 ?
Cs1 S2' Cs1 170.5(3) 8_566 7_566 ?
C3 N3 Nb2 170.6(8) . . ?
N3 C3 S3 175.7(18) . . ?
N3 C3 S3' 173.6(15) . . ?
S3 C3 S3' 10.7(16) . . ?
N3 C3 Cs1 97.0(6) . 7_566 ?
S3 C3 Cs1 79.0(15) . 7_566 ?
S3' C3 Cs1 88.4(15) . 7_566 ?
N3 C3 Cs2 105.9(6) . 8_566 ?
S3 C3 Cs2 77.6(14) . 8_566 ?
S3' C3 Cs2 69.8(17) . 8_566 ?
Cs1 C3 Cs2 152.5(3) 7_566 8_566 ?
N3 C3 Cs2A 113.7(7) . 8_566 ?
S3 C3 Cs2A 69.5(14) . 8_566 ?
S3' C3 Cs2A 62.6(18) . 8_566 ?
Cs1 C3 Cs2A 142.6(3) 7_566 8_566 ?
Cs2 C3 Cs2A 9.85(9) 8_566 8_566 ?
N3 C3 Cs2B 98.9(7) . 8_566 ?
S3 C3 Cs2B 84.6(14) . 8_566 ?
S3' C3 Cs2B 77.0(17) . 8_566 ?
Cs1 C3 Cs2B 156.9(4) 7_566 8_566 ?
Cs2 C3 Cs2B 7.16(17) 8_566 8_566 ?
Cs2A C3 Cs2B 15.6(3) 8_566 8_566 ?
C3 S3 Cs2A 85.2(13) . 8_566 ?
C3 S3 Cs1 74.8(13) . 7_566 ?
Cs2A S3 Cs1 151.6(8) 8_566 7_566 ?
C3 S3 Cs1 92.4(14) . 3_565 ?
Cs2A S3 Cs1 99.5(11) 8_566 3_565 ?
Cs1 S3 Cs1 101.3(7) 7_566 3_565 ?
C3 S3 Cs2 77.4(13) . 8_566 ?
Cs2A S3 Cs2 9.71(16) 8_566 8_566 ?
Cs1 S3 Cs2 148.7(5) 7_566 8_566 ?
Cs1 S3 Cs2 93.9(10) 3_565 8_566 ?
C3 S3 Cs2B 71.6(13) . 8_566 ?
Cs2A S3 Cs2B 14.1(3) 8_566 8_566 ?
Cs1 S3 Cs2B 142.8(5) 7_566 8_566 ?
Cs1 S3 Cs2B 95.8(10) 3_565 8_566 ?
Cs2 S3 Cs2B 5.98(19) 8_566 8_566 ?
C3 S3' Cs2A 91.9(18) . 8_566 ?
C3 S3' Cs1 99(2) . 3_565 ?
Cs2A S3' Cs1 107.2(10) 8_566 3_565 ?
C3 S3' Cs2 84.5(16) . 8_566 ?
Cs2A S3' Cs2 10.40(18) 8_566 8_566 ?
Cs1 S3' Cs2 101.1(9) 3_565 8_566 ?
C3 S3' Cs2B 78.3(16) . 8_566 ?
Cs2A S3' Cs2B 15.0(4) 8_566 8_566 ?
Cs1 S3' Cs2B 102.8(9) 3_565 8_566 ?
Cs2 S3' Cs2B 6.2(2) 8_566 8_566 ?
C3 S3' Cs1 66.6(12) . 7_566 ?
Cs2A S3' Cs1 148.0(13) 8_566 7_566 ?
Cs1 S3' Cs1 99.7(13) 3_565 7_566 ?
Cs2 S3' Cs1 146.6(9) 8_566 7_566 ?
Cs2B S3' Cs1 140.7(8) 8_566 7_566 ?
C4 N4 Nb2 165.8(13) . . ?
C4 N4 Cs2B 52.2(10) . 8_566 ?
Nb2 N4 Cs2B 120.0(4) . 8_566 ?
N4 C4 S4' 152.0(17) . . ?
N4 C4 S4 154.4(16) . . ?
S4' C4 S4 53.3(7) . . ?
N4 C4 Cs2B 111.7(11) . 8_566 ?
S4' C4 Cs2B 89.7(7) . 8_566 ?
S4 C4 Cs2B 55.7(6) . 8_566 ?
N4 C4 Cs2 108.5(11) . 8_566 ?
S4' C4 Cs2 91.8(7) . 8_566 ?
S4 C4 Cs2 59.8(6) . 8_566 ?
Cs2B C4 Cs2 4.3(3) 8_566 8_566 ?
N4 C4 Cs2A 89.4(10) . 2 ?
S4' C4 Cs2A 107.8(7) . 2 ?
S4 C4 Cs2A 70.8(6) . 2 ?
Cs2B C4 Cs2A 93.5(6) 8_566 2 ?
Cs2 C4 Cs2A 96.4(5) 8_566 2 ?
S4' S4 C4 62.3(6) . . ?
S4' S4 Cs2B 116.3(7) . 8_566 ?
C4 S4 Cs2B 90.0(7) . 8_566 ?
S4' S4 Cs2 115.2(6) . 8_566 ?
C4 S4 Cs2 90.2(6) . 8_566 ?
Cs2B S4 Cs2 1.5(4) 8_566 8_566 ?
S4' S4 Na3 70.5(7) . 2 ?
C4 S4 Na3 79.8(7) . 2 ?
Cs2B S4 Na3 163.4(5) 8_566 2 ?
Cs2 S4 Na3 164.6(4) 8_566 2 ?
S4' S4 Cs3 40.9(4) . 8_566 ?
C4 S4 Cs3 92.3(6) . 8_566 ?
Cs2B S4 Cs3 91.2(4) 8_566 8_566 ?
Cs2 S4 Cs3 89.7(3) 8_566 8_566 ?
Na3 S4 Cs3 102.2(5) 2 8_566 ?
S4' S4 Cs2A 122.1(5) . 8_566 ?
C4 S4 Cs2A 93.7(6) . 8_566 ?
Cs2B S4 Cs2A 5.9(4) 8_566 8_566 ?
Cs2 S4 Cs2A 6.9(2) 8_566 8_566 ?
Na3 S4 Cs2A 161.3(5) 2 8_566 ?
Cs3 S4 Cs2A 95.5(2) 8_566 8_566 ?
S4' S4 Cs2A 121.1(6) . 2 ?
C4 S4 Cs2A 82.0(6) . 2 ?
Cs2B S4 Cs2A 108.2(6) 8_566 2 ?
Cs2 S4 Cs2A 109.7(4) 8_566 2 ?
Na3 S4 Cs2A 57.6(4) 2 2 ?
Cs3 S4 Cs2A 159.7(4) 8_566 2 ?
Cs2A S4 Cs2A 104.3(4) 8_566 2 ?
S4' S4 Cs2B 135.0(6) . 2 ?
C4 S4 Cs2B 85.7(6) . 2 ?
Cs2B S4 Cs2B 92.9(5) 8_566 2 ?
Cs2 S4 Cs2B 94.4(5) 8_566 2 ?
Na3 S4 Cs2B 73.4(5) 2 2 ?
Cs3 S4 Cs2B 175.5(5) 8_566 2 ?
Cs2A S4 Cs2B 88.7(4) 8_566 2 ?
Cs2A S4 Cs2B 15.8(3) 2 2 ?
S4' S4 Cs2 130.0(6) . 2 ?
C4 S4 Cs2 85.7(6) . 2 ?
Cs2B S4 Cs2 99.8(5) 8_566 2 ?
Cs2 S4 Cs2 101.3(4) 8_566 2 ?
Na3 S4 Cs2 66.6(4) 2 2 ?
Cs3 S4 Cs2 168.8(4) 8_566 2 ?
Cs2A S4 Cs2 95.6(3) 8_566 2 ?
Cs2A S4 Cs2 9.30(10) 2 2 ?
Cs2B S4 Cs2 6.9(2) 2 2 ?
S4' S4 Cs3A 28.7(4) . 7_666 ?
C4 S4 Cs3A 82.9(7) . 7_666 ?
Cs2B S4 Cs3A 98.7(5) 8_566 7_666 ?
Cs2 S4 Cs3A 97.3(3) 8_566 7_666 ?
Na3 S4 Cs3A 93.0(6) 2 7_666 ?
Cs3 S4 Cs3A 12.1(3) 8_566 7_666 ?
Cs2A S4 Cs3A 103.6(3) 8_566 7_666 ?
Cs2A S4 Cs3A 148.9(5) 2 7_666 ?
Cs2B S4 Cs3A 163.7(5) 2 7_666 ?
Cs2 S4 Cs3A 158.2(5) 2 7_666 ?
S4 S4' C4 64.4(7) . . ?
S4 S4' Cs3 115.0(6) . 8_566 ?
C4 S4' Cs3 137.3(6) . 8_566 ?
S4 S4' Cs3A 135.3(7) . 7_666 ?
C4 S4' Cs3A 136.8(7) . 7_666 ?
Cs3 S4' Cs3A 20.3(3) 8_566 7_666 ?
S4 S4' Na3 79.7(6) . 2 ?
C4 S4' Na3 84.3(6) . 2 ?
Cs3 S4' Na3 138.4(4) 8_566 2 ?
Cs3A S4' Na3 130.9(5) 7_666 2 ?
S4 S4' Cs3 130.4(6) . 7_666 ?
C4 S4' Cs3 125.2(6) . 7_666 ?
Cs3 S4' Cs3 20.87(15) 8_566 7_666 ?
Cs3A S4' Cs3 12.79(12) 7_666 7_666 ?
Na3 S4' Cs3 143.1(5) 2 7_666 ?
S4 S4' Cs3 131.0(5) . 9_556 ?
C4 S4' Cs3 148.4(6) . 9_556 ?
Cs3 S4' Cs3 19.74(15) 8_566 9_556 ?
Cs3A S4' Cs3 11.61(10) 7_666 9_556 ?
Na3 S4' Cs3 122.9(4) 2 9_556 ?
Cs3 S4' Cs3 23.34(11) 7_666 9_556 ?
S4 S4' Cs2B 40.5(5) . 8_566 ?
C4 S4' Cs2B 61.3(7) . 8_566 ?
Cs3 S4' Cs2B 90.4(4) 8_566 8_566 ?
Cs3A S4' Cs2B 106.9(4) 7_666 8_566 ?
Na3 S4' Cs2B 118.5(6) 2 8_566 ?
Cs3 S4' Cs2B 96.7(3) 7_666 8_566 ?
Cs3 S4' Cs2B 110.1(3) 9_556 8_566 ?
S4 S4' Cs2 43.9(5) . 8_566 ?
C4 S4' Cs2 62.4(6) . 8_566 ?
Cs3 S4' Cs2 87.6(3) 8_566 8_566 ?
Cs3A S4' Cs2 103.7(4) 7_666 8_566 ?
Na3 S4' Cs2 121.9(6) 2 8_566 ?
Cs3 S4' Cs2 93.4(2) 7_666 8_566 ?
Cs3 S4' Cs2 107.3(2) 9_556 8_566 ?
Cs2B S4' Cs2 3.5(3) 8_566 8_566 ?
C5 N5 Nb3 177.9(13) . . ?
C5 N5 Cs2B 83.1(7) . 11_557 ?
Nb3 N5 Cs2B 98.2(4) . 11_557 ?
C5 N5 Cs2B 83.1(7) . 2 ?
Nb3 N5 Cs2B 98.2(4) . 2 ?
Cs2B N5 Cs2B 100.6(6) 11_557 2 ?
C5 N5 Cs2 80.5(8) . 11_557 ?
Nb3 N5 Cs2 101.0(4) . 11_557 ?
Cs2B N5 Cs2 7.76(17) 11_557 11_557 ?
Cs2B N5 Cs2 93.0(4) 2 11_557 ?
C5 N5 Cs2 80.5(8) . 2 ?
Nb3 N5 Cs2 101.0(4) . 2 ?
Cs2B N5 Cs2 93.0(4) 11_557 2 ?
Cs2B N5 Cs2 7.76(17) 2 2 ?
Cs2 N5 Cs2 85.4(3) 11_557 2 ?
C5 N5 Cs2A 85.3(9) . 11_557 ?
Nb3 N5 Cs2A 96.4(4) . 11_557 ?
Cs2B N5 Cs2A 15.9(3) 11_557 11_557 ?
Cs2B N5 Cs2A 85.2(3) 2 11_557 ?
Cs2 N5 Cs2A 9.69(12) 11_557 11_557 ?
Cs2 N5 Cs2A 77.8(3) 2 11_557 ?
C5 N5 Cs2A 85.3(9) . 2 ?
Nb3 N5 Cs2A 96.4(4) . 2 ?
Cs2B N5 Cs2A 85.2(3) 11_557 2 ?
Cs2B N5 Cs2A 15.9(3) 2 2 ?
Cs2 N5 Cs2A 77.8(3) 11_557 2 ?
Cs2 N5 Cs2A 9.69(12) 2 2 ?
Cs2A N5 Cs2A 69.6(3) 11_557 2 ?
C5 N5 Cs3 57.4(6) . 2 ?
Nb3 N5 Cs3 121.3(3) . 2 ?
Cs2B N5 Cs3 140.5(4) 11_557 2 ?
Cs2B N5 Cs3 75.1(3) 2 2 ?
Cs2 N5 Cs3 137.0(4) 11_557 2 ?
Cs2 N5 Cs3 79.90(15) 2 2 ?
Cs2A N5 Cs3 139.1(4) 11_557 2 ?
Cs2A N5 Cs3 89.58(17) 2 2 ?
C5 N5 Cs3 57.4(6) . 11_557 ?
Nb3 N5 Cs3 121.3(3) . 11_557 ?
Cs2B N5 Cs3 75.1(3) 11_557 11_557 ?
Cs2B N5 Cs3 140.5(4) 2 11_557 ?
Cs2 N5 Cs3 79.90(15) 11_557 11_557 ?
Cs2 N5 Cs3 137.0(4) 2 11_557 ?
Cs2A N5 Cs3 89.58(17) 11_557 11_557 ?
Cs2A N5 Cs3 139.1(4) 2 11_557 ?
Cs3 N5 Cs3 84.0(3) 2 11_557 ?
N5 C5 S5 179.3(15) . . ?
N5 C5 Cs3 105.8(7) . 2 ?
S5 C5 Cs3 74.6(4) . 2 ?
N5 C5 Cs3 105.8(7) . 11_557 ?
S5 C5 Cs3 74.6(4) . 11_557 ?
Cs3 C5 Cs3 99.6(4) 2 11_557 ?
N5 C5 Cs2 81.2(8) . 11_557 ?
S5 C5 Cs2 98.3(5) . 11_557 ?
Cs3 C5 Cs2 168.7(4) 2 11_557 ?
Cs3 C5 Cs2 86.72(10) 11_557 11_557 ?
N5 C5 Cs2 81.2(8) . 2 ?
S5 C5 Cs2 98.3(5) . 2 ?
Cs3 C5 Cs2 86.72(10) 2 2 ?
Cs3 C5 Cs2 168.7(4) 11_557 2 ?
Cs2 C5 Cs2 85.6(4) 11_557 2 ?
N5 C5 Cs2B 78.7(7) . 11_557 ?
S5 C5 Cs2B 100.9(5) . 11_557 ?
Cs3 C5 Cs2B 175.2(5) 2 11_557 ?
Cs3 C5 Cs2B 80.5(3) 11_557 11_557 ?
Cs2 C5 Cs2B 7.68(18) 11_557 11_557 ?
Cs2 C5 Cs2B 92.4(4) 2 11_557 ?
N5 C5 Cs2B 78.7(7) . 2 ?
S5 C5 Cs2B 100.9(5) . 2 ?
Cs3 C5 Cs2B 80.5(3) 2 2 ?
Cs3 C5 Cs2B 175.2(5) 11_557 2 ?
Cs2 C5 Cs2B 92.4(4) 11_557 2 ?
Cs2 C5 Cs2B 7.68(18) 2 2 ?
Cs2B C5 Cs2B 98.9(7) 11_557 2 ?
N5 C5 Cs2A 77.7(9) . 11_557 ?
S5 C5 Cs2A 101.8(6) . 11_557 ?
Cs3 C5 Cs2A 162.6(4) 2 11_557 ?
Cs3 C5 Cs2A 95.72(15) 11_557 11_557 ?
Cs2 C5 Cs2A 9.07(12) 11_557 11_557 ?
Cs2 C5 Cs2A 76.9(3) 2 11_557 ?
Cs2B C5 Cs2A 15.6(3) 11_557 11_557 ?
Cs2B C5 Cs2A 83.5(4) 2 11_557 ?
N5 C5 Cs2A 77.7(9) . 2 ?
S5 C5 Cs2A 101.8(6) . 2 ?
Cs3 C5 Cs2A 95.72(15) 2 2 ?
Cs3 C5 Cs2A 162.6(4) 11_557 2 ?
Cs2 C5 Cs2A 76.9(3) 11_557 2 ?
Cs2 C5 Cs2A 9.07(12) 2 2 ?
Cs2B C5 Cs2A 83.5(4) 11_557 2 ?
Cs2B C5 Cs2A 15.6(3) 2 2 ?
Cs2A C5 Cs2A 68.0(3) 11_557 2 ?
C5 S5 Cs3 77.0(4) . 11_557 ?
C5 S5 Cs3 77.0(4) . 2 ?
Cs3 S5 Cs3 101.0(2) 11_557 2 ?
C5 S5 Cs3 101.2(4) . 1_455 ?
Cs3 S5 Cs3 103.5(2) 11_557 1_455 ?
Cs3 S5 Cs3 24.49(12) 2 1_455 ?
C5 S5 Cs3 101.2(4) . 10_457 ?
Cs3 S5 Cs3 24.49(12) 11_557 10_457 ?
Cs3 S5 Cs3 103.5(2) 2 10_457 ?
Cs3 S5 Cs3 95.6(2) 1_455 10_457 ?
C5 S5 Cs3A 88.4(4) . 1_455 ?
Cs3 S5 Cs3A 102.6(2) 11_557 1_455 ?
Cs3 S5 Cs3A 11.55(7) 2 1_455 ?
Cs3 S5 Cs3A 12.95(6) 1_455 1_455 ?
Cs3 S5 Cs3A 100.1(2) 10_457 1_455 ?
C5 S5 Cs3A 88.4(4) . 10_457 ?
Cs3 S5 Cs3A 11.55(7) 11_557 10_457 ?
Cs3 S5 Cs3A 102.6(2) 2 10_457 ?
Cs3 S5 Cs3A 100.1(2) 1_455 10_457 ?
Cs3 S5 Cs3A 12.95(6) 10_457 10_457 ?
Cs3A S5 Cs3A 101.9(4) 1_455 10_457 ?
C5 S5 Cs2 58.8(4) . 11_557 ?
Cs3 S5 Cs2 78.46(10) 11_557 11_557 ?
Cs3 S5 Cs2 134.96(17) 2 11_557 ?
Cs3 S5 Cs2 159.39(17) 1_455 11_557 ?
Cs3 S5 Cs2 93.76(8) 10_457 11_557 ?
Cs3A S5 Cs2 146.48(15) 1_455 11_557 ?
Cs3A S5 Cs2 85.49(17) 10_457 11_557 ?
C5 S5 Cs2 58.8(4) . 2 ?
Cs3 S5 Cs2 134.96(17) 11_557 2 ?
Cs3 S5 Cs2 78.46(10) 2 2 ?
Cs3 S5 Cs2 93.76(8) 1_455 2 ?
Cs3 S5 Cs2 159.39(17) 10_457 2 ?
Cs3A S5 Cs2 85.49(17) 1_455 2 ?
Cs3A S5 Cs2 146.48(15) 10_457 2 ?
Cs2 S5 Cs2 71.96(17) 11_557 2 ?
C5 S5 Cs3 86.6(5) . 3_565 ?
Cs3 S5 Cs3 89.17(17) 11_557 3_565 ?
Cs3 S5 Cs3 17.50(9) 2 3_565 ?
Cs3 S5 Cs3 18.60(9) 1_455 3_565 ?
Cs3 S5 Cs3 87.36(16) 10_457 3_565 ?
Cs3A S5 Cs3 13.52(17) 1_455 3_565 ?
Cs3A S5 Cs3 88.4(2) 10_457 3_565 ?
Cs2 S5 Cs3 144.95(16) 11_557 3_565 ?
Cs2 S5 Cs3 95.95(8) 2 3_565 ?
C5 S5 Cs3 86.6(5) . 12_567 ?
Cs3 S5 Cs3 17.50(9) 11_557 12_567 ?
Cs3 S5 Cs3 89.17(17) 2 12_567 ?
Cs3 S5 Cs3 87.36(16) 1_455 12_567 ?
Cs3 S5 Cs3 18.60(9) 10_457 12_567 ?
Cs3A S5 Cs3 88.4(2) 1_455 12_567 ?
Cs3A S5 Cs3 13.52(17) 10_457 12_567 ?
Cs2 S5 Cs3 95.95(8) 11_557 12_567 ?
Cs2 S5 Cs3 144.95(16) 2 12_567 ?
Cs3 S5 Cs3 74.97(15) 3_565 12_567 ?
C6 N6 Nb3 172.6(8) . . ?
C6 N6 Cs1 67.6(6) . 7_566 ?
Nb3 N6 Cs1 118.2(3) . 7_566 ?
N6 C6 S6 177.3(10) . . ?
N6 C6 Cs1 94.8(7) . 7_566 ?
S6 C6 Cs1 82.6(4) . 7_566 ?
N6 C6 Cs3 99.1(7) . 2 ?
S6 C6 Cs3 83.5(4) . 2 ?
Cs1 C6 Cs3 165.9(3) 7_566 2 ?
C6 S6 Cs2B 118.7(5) . 3_565 ?
C6 S6 Cs2 113.6(4) . 3_565 ?
Cs2B S6 Cs2 7.74(18) 3_565 3_565 ?
C6 S6 Cs1 71.6(4) . 7_566 ?
Cs2B S6 Cs1 104.4(2) 3_565 7_566 ?
Cs2 S6 Cs1 97.44(9) 3_565 7_566 ?
C6 S6 Cs3 72.1(4) . 2 ?
Cs2B S6 Cs3 90.8(2) 3_565 2 ?
Cs2 S6 Cs3 94.71(12) 3_565 2 ?
Cs1 S6 Cs3 143.59(9) 7_566 2 ?
C6 S6 Cs2A 111.8(4) . 3_565 ?
Cs2B S6 Cs2A 13.6(3) 3_565 3_565 ?
Cs2 S6 Cs2A 6.27(13) 3_565 3_565 ?
Cs1 S6 Cs2A 91.17(13) 7_566 3_565 ?
Cs3 S6 Cs2A 99.94(14) 2 3_565 ?
C6 S6 Cs3 86.4(4) . 3_565 ?
Cs2B S6 Cs3 71.0(2) 3_565 3_565 ?
Cs2 S6 Cs3 75.58(11) 3_565 3_565 ?
Cs1 S6 Cs3 152.17(11) 7_566 3_565 ?
Cs3 S6 Cs3 20.32(10) 2 3_565 ?
Cs2A S6 Cs3 81.21(13) 3_565 3_565 ?
Na1 Cs1 S3' 88.7(5) . 2_665 ?
Na1 Cs1 C6 113.8(4) . 7_566 ?
S3' Cs1 C6 92.5(7) 2_665 7_566 ?
Na1 Cs1 C3 137.1(4) . 7_566 ?
S3' Cs1 C3 133.5(3) 2_665 7_566 ?
C6 Cs1 C3 65.4(2) 7_566 7_566 ?
Na1 Cs1 S2' 57.5(4) . 9_656 ?
S3' Cs1 S2' 72.7(6) 2_665 9_656 ?
C6 Cs1 S2' 162.2(2) 7_566 9_656 ?
C3 Cs1 S2' 132.1(2) 7_566 9_656 ?
Na1 Cs1 S3 160.0(6) . 7_566 ?
S3' Cs1 S3 110.4(5) 2_665 7_566 ?
C6 Cs1 S3 72.7(5) 7_566 7_566 ?
C3 Cs1 S3 26.2(3) 7_566 7_566 ?
S2' Cs1 S3 121.1(5) 9_656 7_566 ?
Na1 Cs1 C2 78.4(5) . 7_566 ?
S3' Cs1 C2 146.9(7) 2_665 7_566 ?
C6 Cs1 C2 120.6(2) 7_566 7_566 ?
C3 Cs1 C2 68.5(2) 7_566 7_566 ?
S2' Cs1 C2 74.7(2) 9_656 7_566 ?
S3 Cs1 C2 82.1(5) 7_566 7_566 ?
Na1 Cs1 S3 88.6(4) . 2_665 ?
S3' Cs1 S3 3.9(10) 2_665 2_665 ?
C6 Cs1 S3 96.1(6) 7_566 2_665 ?
C3 Cs1 S3 134.12(19) 7_566 2_665 ?
S2' Cs1 S3 69.4(5) 9_656 2_665 ?
S3 Cs1 S3 110.0(4) 7_566 2_665 ?
C2 Cs1 S3 143.3(6) 7_566 2_665 ?
Na1 Cs1 S6 125.9(4) . 7_566 ?
S3' Cs1 S6 71.4(6) 2_665 7_566 ?
C6 Cs1 S6 25.79(17) 7_566 7_566 ?
C3 Cs1 S6 73.40(17) 7_566 7_566 ?
S2' Cs1 S6 143.76(18) 9_656 7_566 ?
S3 Cs1 S6 68.4(5) 7_566 7_566 ?
C2 Cs1 S6 140.03(16) 7_566 7_566 ?
S3 Cs1 S6 74.6(5) 2_665 7_566 ?
Na1 Cs1 S2 84.4(4) . 7_566 ?
S3' Cs1 S2 124.1(7) 2_665 7_566 ?
C6 Cs1 S2 140.39(18) 7_566 7_566 ?
C3 Cs1 S2 77.35(17) 7_566 7_566 ?
S2' Cs1 S2 57.08(16) 9_656 7_566 ?
S3 Cs1 S2 79.9(5) 7_566 7_566 ?
C2 Cs1 S2 25.29(15) 7_566 7_566 ?
S3 Cs1 S2 120.2(6) 2_665 7_566 ?
S6 Cs1 S2 148.25(10) 7_566 7_566 ?
Na1 Cs1 S2 117.2(3) . 2_665 ?
S3' Cs1 S2 82.3(6) 2_665 2_665 ?
C6 Cs1 S2 128.50(18) 7_566 2_665 ?
C3 Cs1 S2 81.70(16) 7_566 2_665 ?
S2' Cs1 S2 60.53(18) 9_656 2_665 ?
S3 Cs1 S2 61.8(4) 7_566 2_665 ?
C2 Cs1 S2 77.02(16) 7_566 2_665 ?
S3 Cs1 S2 78.9(6) 2_665 2_665 ?
S6 Cs1 S2 109.33(8) 7_566 2_665 ?
S2 Cs1 S2 53.59(10) 7_566 2_665 ?
Na1 Cs1 S2 66.9(3) . 9_656 ?
S3' Cs1 S2 64.5(6) 2_665 9_656 ?
C6 Cs1 S2 156.95(17) 7_566 9_656 ?
C3 Cs1 S2 131.17(16) 7_566 9_656 ?
S2' Cs1 S2 11.52(17) 9_656 9_656 ?
S3 Cs1 S2 115.0(4) 7_566 9_656 ?
C2 Cs1 S2 82.46(16) 7_566 9_656 ?
S3 Cs1 S2 60.9(6) 2_665 9_656 ?
S6 Cs1 S2 133.91(9) 7_566 9_656 ?
S2 Cs1 S2 61.86(12) 7_566 9_656 ?
S2 Cs1 S2 53.22(10) 2_665 9_656 ?
Cs2A Cs2 S4 138.1(15) . 9_656 ?
Cs2A Cs2 O3 81.6(11) . 3 ?
S4 Cs2 O3 68.7(3) 9_656 3 ?
Cs2A Cs2 C5 111.7(9) . 3 ?
S4 Cs2 C5 84.2(2) 9_656 3 ?
O3 Cs2 C5 67.7(3) 3 3 ?
Cs2A Cs2 S3' 69.6(11) . 9_656 ?
S4 Cs2 S3' 125.0(3) 9_656 9_656 ?
O3 Cs2 S3' 147.3(8) 3 9_656 ?
C5 Cs2 S3' 137.0(7) 3 9_656 ?
Cs2A Cs2 N5 103.5(9) . 3 ?
S4 Cs2 N5 79.3(2) 9_656 3 ?
O3 Cs2 N5 49.5(2) 3 3 ?
C5 Cs2 N5 18.3(3) 3 3 ?
S3' Cs2 N5 151.4(5) 9_656 3 ?
Cs2A Cs2 S6 137.1(12) . 2_665 ?
S4 Cs2 S6 81.3(3) 9_656 2_665 ?
O3 Cs2 S6 139.6(2) 3 2_665 ?
C5 Cs2 S6 83.3(3) 3 2_665 ?
S3' Cs2 S6 72.6(8) 9_656 2_665 ?
N5 Cs2 S6 99.9(3) 3 2_665 ?
Cs2A Cs2 S1 71.4(13) . 1_545 ?
S4 Cs2 S1 149.3(3) 9_656 1_545 ?
O3 Cs2 S1 119.50(19) 3 1_545 ?
C5 Cs2 S1 73.8(2) 3 1_545 ?
S3' Cs2 S1 66.0(5) 9_656 1_545 ?
N5 Cs2 S1 85.5(2) 3 1_545 ?
S6 Cs2 S1 75.23(17) 2_665 1_545 ?
Cs2A Cs2 Na2 23.8(9) . . ?
S4 Cs2 Na2 130.5(4) 9_656 . ?
O3 Cs2 Na2 63.7(3) 3 . ?
C5 Cs2 Na2 89.6(5) 3 . ?
S3' Cs2 Na2 91.6(6) 9_656 . ?
N5 Cs2 Na2 79.8(4) 3 . ?
S6 Cs2 Na2 146.6(3) 2_665 . ?
S1 Cs2 Na2 71.4(3) 1_545 . ?
Cs2A Cs2 C4 144.7(12) . 9_656 ?
S4 Cs2 C4 30.0(3) 9_656 9_656 ?
O3 Cs2 C4 98.2(3) 3 9_656 ?
C5 Cs2 C4 100.4(3) 3 9_656 ?
S3' Cs2 C4 96.8(4) 9_656 9_656 ?
N5 Cs2 C4 102.7(3) 3 9_656 ?
S6 Cs2 C4 58.8(3) 2_665 9_656 ?
S1 Cs2 C4 134.0(3) 1_545 9_656 ?
Na2 Cs2 C4 154.3(5) . 9_656 ?
Cs2A Cs2 C3 88.4(8) . 9_656 ?
S4 Cs2 C3 99.3(2) 9_656 9_656 ?
O3 Cs2 C3 145.2(3) 3 9_656 ?
C5 Cs2 C3 145.8(3) 3 9_656 ?
S3' Cs2 C3 25.7(3) 9_656 9_656 ?
N5 Cs2 C3 163.7(3) 3 9_656 ?
S6 Cs2 C3 63.92(18) 2_665 9_656 ?
S1 Cs2 C3 87.94(19) 1_545 9_656 ?
Na2 Cs2 C3 112.1(4) . 9_656 ?
C4 Cs2 C3 71.7(3) 9_656 9_656 ?
Cs2A Cs2 S3 67.9(9) . 9_656 ?
S4 Cs2 S3 124.1(3) 9_656 9_656 ?
O3 Cs2 S3 144.4(6) 3 9_656 ?
C5 Cs2 S3 140.1(6) 3 9_656 ?
S3' Cs2 S3 3.3(11) 9_656 9_656 ?
N5 Cs2 S3 153.9(4) 3 9_656 ?
S6 Cs2 S3 75.2(5) 2_665 9_656 ?
S1 Cs2 S3 68.4(4) 1_545 9_656 ?
Na2 Cs2 S3 90.4(4) . 9_656 ?
C4 Cs2 S3 96.6(3) 9_656 9_656 ?
C3 Cs2 S3 25.0(2) 9_656 9_656 ?
Cs2 Cs2A Cs2B 20.3(15) . . ?
Cs2 Cs2A Na2 151.2(10) . . ?
Cs2B Cs2A Na2 145.4(10) . . ?
Cs2 Cs2A O3 86.4(10) . 3 ?
Cs2B Cs2A O3 74.0(9) . 3 ?
Na2 Cs2A O3 71.4(4) . 3 ?
Cs2 Cs2A Na3 152.4(11) . . ?
Cs2B Cs2A Na3 138.7(9) . . ?
Na2 Cs2A Na3 54.4(6) . . ?
O3 Cs2A Na3 102.9(4) 3 . ?
Cs2 Cs2A S3' 100.0(11) . 9_656 ?
Cs2B Cs2A S3' 107.3(11) . 9_656 ?
Na2 Cs2A S3' 106.4(6) . 9_656 ?
O3 Cs2A S3' 163.2(8) 3 9_656 ?
Na3 Cs2A S3' 64.6(8) . 9_656 ?
Cs2 Cs2A S1 98.2(13) . 1_545 ?
Cs2B Cs2A S1 118.4(8) . 1_545 ?
Na2 Cs2A S1 80.9(4) . 1_545 ?
O3 Cs2A S1 125.2(3) 3 1_545 ?
Na3 Cs2A S1 97.3(3) . 1_545 ?
S3' Cs2A S1 69.5(6) 9_656 1_545 ?
Cs2 Cs2A S3 102.4(10) . 9_656 ?
Cs2B Cs2A S3 108.5(10) . 9_656 ?
Na2 Cs2A S3 104.7(5) . 9_656 ?
O3 Cs2A S3 159.5(7) 3 9_656 ?
Na3 Cs2A S3 61.3(6) . 9_656 ?
S3' Cs2A S3 3.8(11) 9_656 9_656 ?
S1 Cs2A S3 72.4(5) 1_545 9_656 ?
Cs2 Cs2A C1 123.4(14) . 1_545 ?
Cs2B Cs2A C1 143.5(9) . 1_545 ?
Na2 Cs2A C1 63.8(4) . 1_545 ?
O3 Cs2A C1 128.5(3) 3 1_545 ?
Na3 Cs2A C1 70.7(3) . 1_545 ?
S3' Cs2A C1 60.2(4) 9_656 1_545 ?
S1 Cs2A C1 26.8(3) 1_545 1_545 ?
S3 Cs2A C1 61.5(3) 9_656 1_545 ?
Cs2 Cs2A S4 35.0(12) . 9_656 ?
Cs2B Cs2A S4 15.1(8) . 9_656 ?
Na2 Cs2A S4 133.3(4) . 9_656 ?
O3 Cs2A S4 62.6(2) 3 9_656 ?
Na3 Cs2A S4 128.5(4) . 9_656 ?
S3' Cs2A S4 115.2(4) 9_656 9_656 ?
S1 Cs2A S4 132.4(3) 1_545 9_656 ?
S3 Cs2A S4 115.4(3) 9_656 9_656 ?
C1 Cs2A S4 158.4(4) 1_545 9_656 ?
Cs2 Cs2A S4 103.6(13) . 3 ?
Cs2B Cs2A S4 86.1(8) . 3 ?
Na2 Cs2A S4 92.2(6) . 3 ?
O3 Cs2A S4 83.5(3) 3 3 ?
Na3 Cs2A S4 53.0(3) . 3 ?
S3' Cs2A S4 79.9(7) 9_656 3 ?
S1 Cs2A S4 145.1(2) 1_545 3 ?
S3 Cs2A S4 76.5(6) 9_656 3 ?
C1 Cs2A S4 121.1(3) 1_545 3 ?
S4 Cs2A S4 75.7(4) 9_656 3 ?
Cs2 Cs2A N5 66.8(8) . 3 ?
Cs2B Cs2A N5 70.3(9) . 3 ?
Na2 Cs2A N5 84.5(6) . 3 ?
O3 Cs2A N5 47.4(2) 3 3 ?
Na3 Cs2A N5 137.6(4) . 3 ?
S3' Cs2A N5 149.3(8) 9_656 3 ?
S1 Cs2A N5 84.5(2) 1_545 3 ?
S3 Cs2A N5 153.1(7) 9_656 3 ?
C1 Cs2A N5 102.7(3) 1_545 3 ?
S4 Cs2A N5 70.63(19) 9_656 3 ?
S4 Cs2A N5 129.1(3) 3 3 ?
Cs2A Cs2B S4 159.1(12) . 9_656 ?
Cs2A Cs2B O3 86.5(10) . 3 ?
S4 Cs2B O3 77.2(4) 9_656 3 ?
Cs2A Cs2B C4 154.3(11) . 9_656 ?
S4 Cs2B C4 34.3(4) 9_656 9_656 ?
O3 Cs2B C4 111.1(4) 3 9_656 ?
Cs2A Cs2B N5 93.7(10) . 3 ?
S4 Cs2B N5 86.0(4) 9_656 3 ?
O3 Cs2B N5 50.3(3) 3 3 ?
C4 Cs2B N5 111.9(5) 9_656 3 ?
Cs2A Cs2B S6 112.4(9) . 2_665 ?
S4 Cs2B S6 88.2(6) 9_656 2_665 ?
O3 Cs2B S6 147.3(6) 3 2_665 ?
C4 Cs2B S6 62.6(5) 9_656 2_665 ?
N5 Cs2B S6 100.2(5) 3 2_665 ?
Cs2A Cs2B C5 95.7(9) . 3 ?
S4 Cs2B C5 90.5(5) 9_656 3 ?
O3 Cs2B C5 68.5(4) 3 3 ?
C4 Cs2B C5 108.0(6) 9_656 3 ?
N5 Cs2B C5 18.2(3) 3 3 ?
S6 Cs2B C5 82.7(4) 2_665 3 ?
Cs2A Cs2B S4' 175.9(10) . 9_656 ?
S4 Cs2B S4' 23.2(4) 9_656 9_656 ?
O3 Cs2B S4' 92.9(4) 3 9_656 ?
C4 Cs2B S4' 29.1(3) 9_656 9_656 ?
N5 Cs2B S4' 82.8(4) 3 9_656 ?
S6 Cs2B S4' 66.4(4) 2_665 9_656 ?
C5 Cs2B S4' 80.3(4) 3 9_656 ?
Cs2A Cs2B N4 138.5(11) . 9_656 ?
S4 Cs2B N4 49.3(4) 9_656 9_656 ?
O3 Cs2B N4 123.7(4) 3 9_656 ?
C4 Cs2B N4 16.1(3) 9_656 9_656 ?
N5 Cs2B N4 127.0(5) 3 9_656 ?
S6 Cs2B N4 58.6(3) 2_665 9_656 ?
C5 Cs2B N4 120.4(6) 3 9_656 ?
S4' Cs2B N4 44.6(3) 9_656 9_656 ?
Cs2A Cs2B S4 78.0(9) . 3 ?
S4 Cs2B S4 87.1(5) 9_656 3 ?
O3 Cs2B S4 83.7(4) 3 3 ?
C4 Cs2B S4 85.2(5) 9_656 3 ?
N5 Cs2B S4 133.9(5) 3 3 ?
S6 Cs2B S4 125.1(4) 2_665 3 ?
C5 Cs2B S4 151.9(5) 3 3 ?
S4' Cs2B S4 105.9(4) 9_656 3 ?
N4 Cs2B S4 78.0(3) 9_656 3 ?
Cs2A Cs2B S3' 57.7(9) . 9_656 ?
S4 Cs2B S3' 131.8(6) 9_656 9_656 ?
O3 Cs2B S3' 140.5(9) 3 9_656 ?
C4 Cs2B S3' 99.1(5) 9_656 9_656 ?
N5 Cs2B S3' 138.4(5) 3 9_656 ?
S6 Cs2B S3' 69.6(8) 2_665 9_656 ?
C5 Cs2B S3' 126.1(6) 3 9_656 ?
S4' Cs2B S3' 124.0(7) 9_656 9_656 ?
N4 Cs2B S3' 83.2(4) 9_656 9_656 ?
S4 Cs2B S3' 73.8(7) 3 9_656 ?
Cs2A Cs2B C3 80.4(9) . 9_656 ?
S4 Cs2B C3 107.1(5) 9_656 9_656 ?
O3 Cs2B C3 149.0(6) 3 9_656 ?
C4 Cs2B C3 75.1(4) 9_656 9_656 ?
N5 Cs2B C3 157.7(4) 3 9_656 ?
S6 Cs2B C3 63.2(3) 2_665 9_656 ?
C5 Cs2B C3 140.4(5) 3 9_656 ?
S4' Cs2B C3 102.0(4) 9_656 9_656 ?
N4 Cs2B C3 59.0(3) 9_656 9_656 ?
S4 Cs2B C3 66.3(3) 3 9_656 ?
S3' Cs2B C3 24.7(3) 9_656 9_656 ?
Cs3A Cs3 Cs3 43.1(7) . 2_655 ?
Cs3A Cs3 Cs3 43.1(7) . 3_665 ?
Cs3 Cs3 Cs3 60.0 2_655 3_665 ?
Cs3A Cs3 S4' 93.9(10) . 9_656 ?
Cs3 Cs3 S4' 122.7(3) 2_655 9_656 ?
Cs3 Cs3 S4' 119.2(3) 3_665 9_656 ?
Cs3A Cs3 S5 126.3(7) . 3 ?
Cs3 Cs3 S5 118.76(15) 2_655 3 ?
Cs3 Cs3 S5 83.1(2) 3_665 3 ?
S4' Cs3 S5 117.6(3) 9_656 3 ?
Cs3A Cs3 C5 154.3(8) . 3 ?
Cs3 Cs3 C5 130.1(2) 2_655 3 ?
Cs3 Cs3 C5 111.3(3) 3_665 3 ?
S4' Cs3 C5 104.7(4) 9_656 3 ?
S5 Cs3 C5 28.4(2) 3 3 ?
Cs3A Cs3 S5 115.5(7) . 1_655 ?
Cs3 Cs3 S5 72.37(18) 2_655 1_655 ?
Cs3 Cs3 S5 111.58(16) 3_665 1_655 ?
S4' Cs3 S5 127.5(3) 9_656 1_655 ?
S5 Cs3 S5 79.83(16) 3 1_655 ?
C5 Cs3 S5 66.5(2) 3 1_655 ?
Cs3A Cs3 S4' 39.5(4) . 7_666 ?
Cs3 Cs3 S4' 39.9(2) 2_655 7_666 ?
Cs3 Cs3 S4' 80.5(2) 3_665 7_666 ?
S4' Cs3 S4' 83.0(5) 9_656 7_666 ?
S5 Cs3 S4' 158.3(2) 3 7_666 ?
C5 Cs3 S4' 158.8(3) 3 7_666 ?
S5 Cs3 S4' 93.1(3) 1_655 7_666 ?
Cs3A Cs3 S4' 35.4(4) . 8_556 ?
Cs3 Cs3 S4' 76.15(19) 2_655 8_556 ?
Cs3 Cs3 S4' 37.5(2) 3_665 8_556 ?
S4' Cs3 S4' 81.8(4) 9_656 8_556 ?
S5 Cs3 S4' 103.9(2) 3 8_556 ?
C5 Cs3 S4' 129.4(3) 3 8_556 ?
S5 Cs3 S4' 145.5(2) 1_655 8_556 ?
S4' Cs3 S4' 70.7(3) 7_666 8_556 ?
Cs3A Cs3 S4 118.0(10) . 9_656 ?
Cs3 Cs3 S4 141.5(3) 2_655 9_656 ?
Cs3 Cs3 S4 136.4(3) 3_665 9_656 ?
S4' Cs3 S4 24.1(4) 9_656 9_656 ?
S5 Cs3 S4 99.2(2) 3 9_656 ?
C5 Cs3 S4 81.5(3) 3 9_656 ?
S5 Cs3 S4 111.7(2) 1_655 9_656 ?
S4' Cs3 S4 102.4(3) 7_666 9_656 ?
S4' Cs3 S4 101.6(3) 8_556 9_656 ?
Cs3A Cs3 C6 127.3(5) . 3 ?
Cs3 Cs3 C6 103.4(3) 2_655 3 ?
Cs3 Cs3 C6 163.2(3) 3_665 3 ?
S4' Cs3 C6 70.9(3) 9_656 3 ?
S5 Cs3 C6 104.6(2) 3 3 ?
C5 Cs3 C6 76.4(3) 3 3 ?
S5 Cs3 C6 56.61(19) 1_655 3 ?
S4' Cs3 C6 87.9(2) 7_666 3 ?
S4' Cs3 C6 147.3(3) 8_556 3 ?
S4 Cs3 C6 58.0(2) 9_656 3 ?
Cs3A Cs3 N5 170.0(10) . 3 ?
Cs3 Cs3 N5 132.1(2) 2_655 3 ?
Cs3 Cs3 N5 127.8(2) 3_665 3 ?
S4' Cs3 N5 95.4(4) 9_656 3 ?
S5 Cs3 N5 45.17(19) 3 3 ?
C5 Cs3 N5 16.8(3) 3 3 ?
S5 Cs3 N5 61.0(2) 1_655 3 ?
S4' Cs3 N5 145.9(3) 7_666 3 ?
S4' Cs3 N5 143.1(3) 8_556 3 ?
S4 Cs3 N5 71.3(3) 9_656 3 ?
C6 Cs3 N5 59.8(2) 3 3 ?
Cs3 Cs3A Cs3 93.7(14) . 2_655 ?
Cs3 Cs3A Cs3 93.7(14) . 3_665 ?
Cs3 Cs3A Cs3 93.7(14) 2_655 3_665 ?
Cs3 Cs3A S4' 65.8(7) . 9_656 ?
Cs3 Cs3A S4' 133.0(3) 2_655 9_656 ?
Cs3 Cs3A S4' 127.7(3) 3_665 9_656 ?
Cs3 Cs3A S4' 127.7(3) . 7_666 ?
Cs3 Cs3A S4' 65.8(7) 2_655 7_666 ?
Cs3 Cs3A S4' 133.0(3) 3_665 7_666 ?
S4' Cs3A S4' 93.0(6) 9_656 7_666 ?
Cs3 Cs3A S4' 133.0(3) . 8_556 ?
Cs3 Cs3A S4' 127.7(3) 2_655 8_556 ?
Cs3 Cs3A S4' 65.8(7) 3_665 8_556 ?
S4' Cs3A S4' 93.0(6) 9_656 8_556 ?
S4' Cs3A S4' 93.0(6) 7_666 8_556 ?
Cs3 Cs3A S5 51.5(7) . 1_655 ?
Cs3 Cs3A S5 42.2(7) 2_655 1_655 ?
Cs3 Cs3A S5 96.2(12) 3_665 1_655 ?
S4' Cs3A S5 104.5(3) 9_656 1_655 ?
S4' Cs3A S5 94.6(3) 7_666 1_655 ?
S4' Cs3A S5 160.5(5) 8_556 1_655 ?
Cs3 Cs3A S5 42.2(7) . 3 ?
Cs3 Cs3A S5 96.2(12) 2_655 3 ?
Cs3 Cs3A S5 51.5(7) 3_665 3 ?
S4' Cs3A S5 94.6(3) 9_656 3 ?
S4' Cs3A S5 160.5(5) 7_666 3 ?
S4' Cs3A S5 104.5(3) 8_556 3 ?
S5 Cs3A S5 66.1(3) 1_655 3 ?
Cs3 Cs3A S5 96.2(12) . 2_665 ?
Cs3 Cs3A S5 51.5(7) 2_655 2_665 ?
Cs3 Cs3A S5 42.2(7) 3_665 2_665 ?
S4' Cs3A S5 160.5(5) 9_656 2_665 ?
S4' Cs3A S5 104.5(3) 7_666 2_665 ?
S4' Cs3A S5 94.6(3) 8_556 2_665 ?
S5 Cs3A S5 66.1(3) 1_655 2_665 ?
S5 Cs3A S5 66.1(3) 3 2_665 ?
Cs3 Cs3A S4 49.9(8) . 9_656 ?
Cs3 Cs3A S4 126.8(3) 2_655 9_656 ?
Cs3 Cs3A S4 121.6(3) 3_665 9_656 ?
S4' Cs3A S4 15.9(3) 9_656 9_656 ?
S4' Cs3A S4 103.6(4) 7_666 9_656 ?
S4' Cs3A S4 104.0(4) 8_556 9_656 ?
S5 Cs3A S4 91.7(2) 1_655 9_656 ?
S5 Cs3A S4 80.7(2) 3 9_656 ?
S5 Cs3A S4 145.2(5) 2_665 9_656 ?
Cs3 Cs3A S4 121.6(3) . 7_666 ?
Cs3 Cs3A S4 49.9(8) 2_655 7_666 ?
Cs3 Cs3A S4 126.8(3) 3_665 7_666 ?
S4' Cs3A S4 104.0(4) 9_656 7_666 ?
S4' Cs3A S4 15.9(3) 7_666 7_666 ?
S4' Cs3A S4 103.6(4) 8_556 7_666 ?
S5 Cs3A S4 80.7(2) 1_655 7_666 ?
S5 Cs3A S4 145.2(5) 3 7_666 ?
S5 Cs3A S4 91.7(2) 2_665 7_666 ?
S4 Cs3A S4 111.6(3) 9_656 7_666 ?
Cs3 Cs3A S4 126.8(3) . 8_556 ?
Cs3 Cs3A S4 121.6(3) 2_655 8_556 ?
Cs3 Cs3A S4 49.9(8) 3_665 8_556 ?
S4' Cs3A S4 103.6(4) 9_656 8_556 ?
S4' Cs3A S4 104.0(4) 7_666 8_556 ?
S4' Cs3A S4 15.9(3) 8_556 8_556 ?
S5 Cs3A S4 145.2(5) 1_655 8_556 ?
S5 Cs3A S4 91.7(2) 3 8_556 ?
S5 Cs3A S4 80.7(2) 2_665 8_556 ?
S4 Cs3A S4 111.6(3) 9_656 8_556 ?
S4 Cs3A S4 111.6(3) 7_666 8_556 ?
O4 Na1 Cs1 110.2(5) 7_556 . ?
O4 Na1 Cs1 110.2(5) 7_556 10_556 ?
Cs1 Na1 Cs1 115.4(6) . 10_556 ?
O4 Na1 S2' 61.8(4) 7_556 6_654 ?
Cs1 Na1 S2' 171.7(9) . 6_654 ?
Cs1 Na1 S2' 67.80(19) 10_556 6_654 ?
O4 Na1 S2' 61.8(4) 7_556 9_656 ?
Cs1 Na1 S2' 67.80(19) . 9_656 ?
Cs1 Na1 S2' 171.7(9) 10_556 9_656 ?
S2' Na1 S2' 108.0(7) 6_654 9_656 ?
O2 Na2 Na3 110.8(8) 3 . ?
O2 Na2 Na3 110.8(8) 3 10_557 ?
Na3 Na2 Na3 107.6(10) . 10_557 ?
O2 Na2 Cs2A 104.7(7) 3 10_557 ?
Na3 Na2 Cs2A 142.6(9) . 10_557 ?
Na3 Na2 Cs2A 68.9(5) 10_557 10_557 ?
O2 Na2 Cs2A 104.7(7) 3 . ?
Na3 Na2 Cs2A 68.9(5) . . ?
Na3 Na2 Cs2A 142.6(9) 10_557 . ?
Cs2A Na2 Cs2A 91.4(11) 10_557 . ?
O2 Na2 Cs2 101.9(6) 3 10_557 ?
Na3 Na2 Cs2 143.6(10) . 10_557 ?
Na3 Na2 Cs2 73.7(5) 10_557 10_557 ?
Cs2A Na2 Cs2 5.02(18) 10_557 10_557 ?
Cs2A Na2 Cs2 88.1(10) . 10_557 ?
O2 Na2 Cs2 101.9(6) 3 . ?
Na3 Na2 Cs2 73.7(5) . . ?
Na3 Na2 Cs2 143.6(10) 10_557 . ?
Cs2A Na2 Cs2 88.1(10) 10_557 . ?
Cs2A Na2 Cs2 5.02(18) . . ?
Cs2 Na2 Cs2 84.5(9) 10_557 . ?
O2 Na2 Cs2B 96.5(6) 3 10_557 ?
Na3 Na2 Cs2B 149.1(10) . 10_557 ?
Na3 Na2 Cs2B 74.2(5) 10_557 10_557 ?
Cs2A Na2 Cs2B 8.7(3) 10_557 10_557 ?
Cs2A Na2 Cs2B 90.8(10) . 10_557 ?
Cs2 Na2 Cs2B 5.6(2) 10_557 10_557 ?
Cs2 Na2 Cs2B 87.0(9) . 10_557 ?
O2 Na2 Cs2B 96.5(6) 3 . ?
Na3 Na2 Cs2B 74.2(5) . . ?
Na3 Na2 Cs2B 149.1(10) 10_557 . ?
Cs2A Na2 Cs2B 90.8(10) 10_557 . ?
Cs2A Na2 Cs2B 8.7(3) . . ?
Cs2 Na2 Cs2B 87.0(9) 10_557 . ?
Cs2 Na2 Cs2B 5.6(2) . . ?
Cs2B Na2 Cs2B 89.0(9) 10_557 . ?
O1 Na3 Na2 104.7(5) 1_545 . ?
O1 Na3 S4' 135.0(7) 1_545 3 ?
Na2 Na3 S4' 112.3(5) . 3 ?
O1 Na3 S4 148.8(6) 1_545 3 ?
Na2 Na3 S4 106.1(5) . 3 ?
S4' Na3 S4 29.8(4) 3 3 ?
O1 Na3 Cs2A 126.3(7) 1_545 . ?
Na2 Na3 Cs2A 56.7(8) . . ?
S4' Na3 Cs2A 95.9(4) 3 . ?
S4 Na3 Cs2A 69.4(4) 3 . ?
O1 Na3 Cs2 127.9(7) 1_545 . ?
Na2 Na3 Cs2 61.0(8) . . ?
S4' Na3 Cs2 93.0(4) 3 . ?
S4 Na3 Cs2 65.9(4) 3 . ?
Cs2A Na3 Cs2 4.39(18) . . ?
O1 Na3 Cs2B 133.2(7) 1_545 . ?
Na2 Na3 Cs2B 63.7(8) . . ?
S4' Na3 Cs2B 87.2(4) 3 . ?
S4 Na3 Cs2B 60.1(4) 3 . ?
Cs2A Na3 Cs2B 9.4(2) . . ?
Cs2 Na3 Cs2B 5.84(16) . . ?
Na1 O4 Na1 120.000(2) 8_556 7_556 ?
Na1 O4 Na1 120.000(5) 8_556 9_556 ?
Na1 O4 Na1 120.000(4) 7_556 9_556 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb1 O1 2.004(6) 10_557 ?
Nb1 O1 2.004(6) . ?
Nb1 N2 2.143(8) . ?
Nb1 N2 2.143(8) 10_557 ?
Nb1 N1 2.183(11) . ?
Nb1 S7 2.395(3) . ?
Nb1 Nb2 2.8564(12) . ?
Nb1 Nb2 2.8564(12) 10_557 ?
Nb2 O3 2.024(6) . ?
Nb2 O1 2.042(6) . ?
Nb2 O2 2.055(6) . ?
Nb2 N3 2.155(8) . ?
Nb2 N4 2.196(8) . ?
Nb2 S7 2.507(2) . ?
Nb2 Nb2 2.8024(14) 10_557 ?
Nb2 Nb3 2.8763(12) . ?
Nb3 O3 1.959(6) 10_557 ?
Nb3 O3 1.959(6) . ?
Nb3 N5 2.167(12) . ?
Nb3 N6 2.176(8) . ?
Nb3 N6 2.176(8) 10_557 ?
Nb3 S7 2.393(3) . ?
Nb3 Nb2 2.8763(12) 10_557 ?
Nb3 Cs2B 4.412(13) 2 ?
Nb3 Cs2B 4.412(13) 11_557 ?
Nb3 Cs2 4.501(4) 2 ?
Nb3 Cs2 4.501(4) 11_557 ?
O1 Na3 2.556(12) 1_565 ?
O2 Nb2 2.055(6) 10_557 ?
O2 Na2 2.761(19) 2 ?
O3 Cs2B 2.982(15) 2 ?
O3 Cs2A 3.095(10) 2 ?
O3 Cs2 3.123(8) 2 ?
S7 Nb2 2.507(2) 10_557 ?
S7 Cs1 4.076(2) 7_566 ?
S7 Cs1 4.076(2) 4_565 ?
N1 C1 1.169(19) . ?
C1 S1 1.630(16) . ?
C1 Cs2A 3.590(16) 10_567 ?
C1 Cs2A 3.590(16) 1_565 ?
S1 Cs2A 3.411(11) 10_567 ?
S1 Cs2A 3.411(11) 1_565 ?
S1 Cs2 3.562(8) 10_567 ?
S1 Cs2 3.562(8) 1_565 ?
S1 Cs1 3.923(6) 8_566 ?
S1 Cs1 3.923(6) 5_565 ?
S1 Cs2B 4.007(11) 10_567 ?
S1 Cs2B 4.007(11) 1_565 ?
N2 C2 1.148(12) . ?
C2 S2 1.617(10) . ?
C2 S2' 1.646(12) . ?
C2 Cs1 3.665(8) 7_566 ?
S2 S2' 0.758(11) . ?
S2 Cs1 3.717(4) 7_566 ?
S2 Cs1 3.728(5) 3_565 ?
S2 Cs1 3.765(4) 8_566 ?
S2' Na1 3.270(17) 8_566 ?
S2' Cs1 3.589(11) 8_566 ?
S2' Cs1 3.818(11) 7_566 ?
N3 C3 1.147(12) . ?
C3 S3 1.631(12) . ?
C3 S3' 1.638(16) . ?
C3 Cs1 3.565(9) 7_566 ?
C3 Cs2 3.765(10) 8_566 ?
C3 Cs2A 3.803(12) 8_566 ?
C3 Cs2B 3.836(15) 8_566 ?
S3 Cs2A 3.57(4) 8_566 ?
S3 Cs1 3.63(4) 7_566 ?
S3 Cs1 3.69(4) 3_565 ?
S3 Cs2 3.77(4) 8_566 ?
S3 Cs2B 4.02(4) 8_566 ?
S3' Cs2A 3.38(5) 8_566 ?
S3' Cs1 3.51(5) 3_565 ?
S3' Cs2 3.55(5) 8_566 ?
S3' Cs2B 3.82(5) 8_566 ?
S3' Cs1 3.88(4) 7_566 ?
N4 C4 1.117(15) . ?
N4 Cs2B 3.745(18) 8_566 ?
C4 S4' 1.765(14) . ?
C4 S4 1.797(16) . ?
C4 Cs2B 3.19(2) 8_566 ?
C4 Cs2 3.594(17) 8_566 ?
C4 Cs2A 3.887(19) 2 ?
S4 S4' 1.598(19) . ?
S4 Cs2B 2.631(17) 8_566 ?
S4 Cs2 3.106(12) 8_566 ?
S4 Na3 3.161(16) 2 ?
S4 Cs3 3.545(12) 8_566 ?
S4 Cs2A 3.616(14) 8_566 ?
S4 Cs2A 3.708(13) 2 ?
S4 Cs2B 3.781(19) 2 ?
S4 Cs2 3.912(13) 2 ?
S4 Cs3A 4.093(15) 7_666 ?
S4' Cs3 2.560(9) 8_566 ?
S4' Cs3A 2.799(15) 7_666 ?
S4' Na3 3.029(16) 2 ?
S4' Cs3 3.480(11) 7_666 ?
S4' Cs3 3.536(11) 9_556 ?
S4' Cs2B 3.63(2) 8_566 ?
S4' Cs2 4.052(14) 8_566 ?
N5 C5 1.129(18) . ?
N5 Cs2B 3.546(15) 11_557 ?
N5 Cs2B 3.546(15) 2 ?
N5 Cs2 3.552(10) 11_557 ?
N5 Cs2 3.552(10) 2 ?
N5 Cs2A 3.758(12) 11_557 ?
N5 Cs2A 3.758(12) 2 ?
N5 Cs3 3.766(10) 2 ?
N5 Cs3 3.766(10) 11_557 ?
C5 S5 1.611(15) . ?
C5 Cs3 3.298(10) 2 ?
C5 Cs3 3.298(10) 11_557 ?
C5 Cs2 3.545(12) 11_557 ?
C5 Cs2 3.545(12) 2 ?
C5 Cs2B 3.590(16) 11_557 ?
C5 Cs2B 3.590(16) 2 ?
C5 Cs2A 3.834(14) 11_557 ?
C5 Cs2A 3.834(14) 2 ?
S5 Cs3 3.264(5) 11_557 ?
S5 Cs3 3.264(5) 2 ?
S5 Cs3 3.400(6) 1_455 ?
S5 Cs3 3.400(6) 10_457 ?
S5 Cs3A 3.919(16) 1_455 ?
S5 Cs3A 3.919(16) 10_457 ?
S5 Cs2 4.100(8) 11_557 ?
S5 Cs2 4.100(8) 2 ?
S5 Cs3 4.139(6) 3_565 ?
S5 Cs3 4.139(6) 12_567 ?
N6 C6 1.156(12) . ?
N6 Cs1 3.811(8) 7_566 ?
C6 S6 1.621(10) . ?
C6 Cs1 3.536(9) 7_566 ?
C6 Cs3 3.739(10) 2 ?
S6 Cs2B 3.554(18) 3_565 ?
S6 Cs2 3.561(8) 3_565 ?
S6 Cs1 3.696(3) 7_566 ?
S6 Cs3 3.904(5) 2 ?
S6 Cs2A 4.061(8) 3_565 ?
S6 Cs3 4.083(5) 3_565 ?
Cs1 Na1 3.163(11) . ?
Cs1 S3' 3.51(5) 2_665 ?
Cs1 C6 3.536(10) 7_566 ?
Cs1 C3 3.565(9) 7_566 ?
Cs1 S2' 3.589(11) 9_656 ?
Cs1 S3 3.63(4) 7_566 ?
Cs1 C2 3.665(9) 7_566 ?
Cs1 S3 3.69(4) 2_665 ?
Cs1 S6 3.696(3) 7_566 ?
Cs1 S2 3.717(4) 7_566 ?
Cs1 S2 3.728(5) 2_665 ?
Cs1 S2 3.765(4) 9_656 ?
Cs2 Cs2A 0.651(6) . ?
Cs2 S4 3.106(12) 9_656 ?
Cs2 O3 3.123(8) 3 ?
Cs2 C5 3.545(12) 3 ?
Cs2 S3' 3.55(5) 9_656 ?
Cs2 N5 3.552(10) 3 ?
Cs2 S6 3.561(8) 2_665 ?
Cs2 S1 3.562(8) 1_545 ?
Cs2 Na2 3.58(3) . ?
Cs2 C4 3.594(17) 9_656 ?
Cs2 C3 3.765(10) 9_656 ?
Cs2 S3 3.77(4) 9_656 ?
Cs2A Cs2B 1.03(2) . ?
Cs2A Na2 3.00(3) . ?
Cs2A O3 3.095(10) 3 ?
Cs2A Na3 3.34(2) . ?
Cs2A S3' 3.38(5) 9_656 ?
Cs2A S1 3.411(11) 1_545 ?
Cs2A S3 3.57(4) 9_656 ?
Cs2A C1 3.590(16) 1_545 ?
Cs2A S4 3.616(14) 9_656 ?
Cs2A S4 3.708(13) 3 ?
Cs2A N5 3.758(13) 3 ?
Cs2B S4 2.631(18) 9_656 ?
Cs2B O3 2.982(15) 3 ?
Cs2B C4 3.19(2) 9_656 ?
Cs2B N5 3.546(15) 3 ?
Cs2B S6 3.554(18) 2_665 ?
Cs2B C5 3.590(16) 3 ?
Cs2B S4' 3.63(2) 9_656 ?
Cs2B N4 3.745(18) 9_656 ?
Cs2B S4 3.781(19) 3 ?
Cs2B S3' 3.82(5) 9_656 ?
Cs2B C3 3.836(15) 9_656 ?
Cs3 Cs3A 0.973(10) . ?
Cs3 Cs3 1.420(6) 2_655 ?
Cs3 Cs3 1.420(6) 3_665 ?
Cs3 S4' 2.560(9) 9_656 ?
Cs3 S5 3.264(5) 3 ?
Cs3 C5 3.298(10) 3 ?
Cs3 S5 3.400(6) 1_655 ?
Cs3 S4' 3.480(11) 7_666 ?
Cs3 S4' 3.536(11) 8_556 ?
Cs3 S4 3.545(12) 9_656 ?
Cs3 C6 3.739(10) 3 ?
Cs3 N5 3.766(10) 3 ?
Cs3A Cs3 0.973(10) 2_655 ?
Cs3A Cs3 0.973(10) 3_665 ?
Cs3A S4' 2.799(15) 9_656 ?
Cs3A S4' 2.799(15) 7_666 ?
Cs3A S4' 2.799(15) 8_556 ?
Cs3A S5 3.919(16) 1_655 ?
Cs3A S5 3.919(16) 3 ?
Cs3A S5 3.919(16) 2_665 ?
Cs3A S4 4.093(15) 9_656 ?
Cs3A S4 4.093(15) 7_666 ?
Cs3A S4 4.093(15) 8_556 ?
Na1 O4 2.97(2) 7_556 ?
Na1 Cs1 3.163(11) 10_556 ?
Na1 S2' 3.270(16) 6_654 ?
Na1 S2' 3.270(16) 9_656 ?
Na2 O2 2.761(19) 3 ?
Na2 Na3 2.91(2) . ?
Na2 Na3 2.91(2) 10_557 ?
Na2 Cs2A 3.00(3) 10_557 ?
Na2 Cs2 3.58(3) 10_557 ?
Na2 Cs2B 3.89(3) 10_557 ?
Na3 O1 2.556(12) 1_545 ?
Na3 S4' 3.029(16) 3 ?
Na3 S4 3.161(16) 3 ?
O4 Na1 2.97(2) 8_556 ?
O4 Na1 2.97(2) 7_556 ?
O4 Na1 2.97(2) 9_556 ?
