#------------------------------------------------------------------------------
#$Date: 2026-05-23 03:24:02 +0200 (Sat 23 de May de 2026) $
#$Revision: 306077 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/20/7252015.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_7252015
loop_
_publ_author_name
'Dragancea, Diana'
'Talmaci, Natalia'
'Shova, Sergiu'
'Hanganu, Anamaria'
'Grabowsky, Simon'
'Decurtins, Silvio'
'Liu, Shi-Xia'
'Baca, Svetlana G.'
_publ_section_title
;
 Oxidovanadium(v) coordination compounds based on
 1,5-bis(2-hydroxy-3-methoxybenzylidene)carbohydrazide: from discrete to
 polymeric assemblies
;
_journal_issue                   30
_journal_name_full               'RSC Advances'
_journal_page_first              27906
_journal_page_last               27914
_journal_paper_doi               10.1039/D6RA02540D
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C17 H17.5 Cs2 N4 O11 V2'
_chemical_formula_sum            'C17 H17.5 Cs2 N4 O11 V2'
_chemical_formula_weight         821.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2026-01-04
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-01-25 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.6230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.2470(2)
_cell_length_b                   16.4323(2)
_cell_length_c                   19.9683(2)
_cell_measurement_reflns_used    14013
_cell_measurement_temperature    199.9(4)
_cell_measurement_theta_max      76.0150
_cell_measurement_theta_min      3.9530
_cell_volume                     4955.90(10)
_computing_cell_refinement       'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 42.100a 64-bit (release 16-08-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.9(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00 -26.00   0.50    1.00    --  -91.75  45.00  90.00   50
  2  ω    -75.00 -22.00   0.50    1.00    --  -91.75  65.00  -6.00  106
  3  ω    -46.00 -21.00   0.50    1.00    --  -91.75  45.00 -90.00   50
  4  ω    -50.00 -20.00   0.50    1.00    --  -91.75  45.00-180.00   60
  5  ω    -50.00 -20.00   0.50    1.00    --  -91.75  45.00 150.00   60
  6  ω    -41.00  17.00   0.50    0.50    --  -47.88  65.00  -6.00  116
  7  ω     49.00  93.00   0.50    0.50    --   47.88-125.00  30.00   88
  8  ω   -119.00 -30.00   0.50    0.50    --  -47.88 -65.00-141.00  178
  9  ω   -159.00-102.00   0.50    1.00    --  -91.75 -65.00-141.00  114
 10  ω   -161.00 -79.00   0.50    1.00    --  -91.75 -45.00 -90.00  164
 11  ω     41.00  73.00   0.50    1.00    --  106.56 -65.00-141.00   64
 12  ω     34.00  59.00   0.50    1.00    --  106.56 -61.00 -90.00   50
 13  ω     39.00  65.00   0.50    1.00    --  106.56 -61.00   0.00   52
 14  ω     34.00  66.00   0.50    1.00    --  106.56 -61.00  90.00   64
 15  ω     43.00  69.00   0.50    1.00    --  106.56 -61.00 150.00   52
 16  ω     97.00 178.00   0.50    1.00    --  106.56  45.00  90.00  162
 17  ω    133.00 178.00   0.50    1.00    --  106.56  65.00  -6.00   90
 18  ω    100.00 167.00   0.50    1.00    --  106.56  77.00 -60.00  134
 19  ω     50.00  76.00   0.50    0.50    --   47.88  65.00  -6.00   52
 20  ω    -26.00  17.00   0.50    0.50    --   47.88 -19.00  60.00   86
 21  ω     -3.00  31.00   0.50    0.50    --   47.88 -65.00-141.00   68
 22  ω     97.00 122.00   0.50    1.00    --  106.56 125.00  30.00   50
 23  ω    150.00 176.00   0.50    1.00    --  106.56 125.00  30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0023133000
_diffrn_orient_matrix_UB_12      0.0194290000
_diffrn_orient_matrix_UB_13      -0.0747890000
_diffrn_orient_matrix_UB_21      0.0692042000
_diffrn_orient_matrix_UB_22      -0.0677003000
_diffrn_orient_matrix_UB_23      0.0101733000
_diffrn_orient_matrix_UB_31      -0.0749211000
_diffrn_orient_matrix_UB_32      -0.0618021000
_diffrn_orient_matrix_UB_33      -0.0345779000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15673
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.581
_diffrn_reflns_theta_max         66.581
_diffrn_reflns_theta_min         3.975
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    29.472
_exptl_absorpt_correction_T_max  0.362
_exptl_absorpt_correction_T_min  0.057
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.119a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    2.202
_exptl_crystal_description       prism
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.198
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4377
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0660P)²+9.5809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4238
_reflns_number_total             4377
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ra02540d2.cif
_cod_data_source_block           shs_251_didr_auto
_cod_original_cell_volume        4955.89(10)
_cod_original_formula_sum        'C17 H17.50 Cs2 N4 O11 V2'
_cod_database_code               7252015
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C17H11Cs2N4O11V2
_chemical_oxdiff_usercomment     DD30_52
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.201
_shelx_estimated_absorpt_t_min   0.067
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H3WC,H3WD} of O3WX, {H3WA,H3WB} of O3W, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H1WA,H1WB} of O1W
2. Restrained distances
 Cs1-O3W \\sim Cs1-O3WX
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uiso(O3W) = Uiso(O3WX)
Uanis(Cs1X) = Uanis(Cs1)
4. Others
 Sof(Cs1X)=1-FVAR(1)
 Sof(Cs1)=FVAR(1)
 Fixed Sof: H2W(0.5) O3W(0.25) H3WA(0.25) H3WB(0.25) O3WX(0.25) H3WC(0.25)
 H3WD(0.25)
5.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2W), O3W(H3WA,H3WB), O3WX(H3WC,H3WD)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.855
_oxdiff_exptl_absorpt_empirical_full_min 0.461
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1X Cs 0.8303(6) 0.0599(6) 0.7759(3) 0.0352(2) Uani 0.103(7) 1 d . . P . .
Cs1 Cs 0.84892(10) 0.07797(9) 0.77114(3) 0.0352(2) Uani 0.897(7) 1 d D . P . .
Cs2 Cs 0.14620(2) 0.30841(2) 0.36887(2) 0.02737(10) Uani 1 1 d . . . . .
V1 V 0.63439(4) 0.21127(4) 0.67854(3) 0.02306(15) Uani 1 1 d . . . . .
V2 V 0.40081(4) 0.35129(4) 0.47630(3) 0.02190(15) Uani 1 1 d . . . . .
O1 O 0.74617(19) -0.01830(17) 0.63627(15) 0.0350(6) Uani 1 1 d . . . . .
O1W O 0.8960(2) 0.2869(2) 0.8147(2) 0.0544(9) Uani 1 1 d . . . . .
H1WA H 0.841169 0.302068 0.796312 0.082 Uiso 1 1 d R U . . .
H1WB H 0.880839 0.286668 0.856382 0.082 Uiso 1 1 d R U . . .
O2W O 1.000000 -0.0079(3) 0.750000 0.0416(10) Uani 1 2 d S T P A .
H2W H 0.980860 -0.042412 0.713750 0.050 Uiso 0.5 1 d R U P . .
O2 O 0.68088(16) 0.12915(16) 0.63596(14) 0.0274(5) Uani 1 1 d . . . . .
O3W O 1.000000 0.2060(8) 0.750000 0.081(3) Uiso 0.5 2 d DS . P A 1
H3WA H 1.014400 0.242687 0.780510 0.097 Uiso 0.25 1 d R U P . .
H3WB H 0.977670 0.238617 0.712740 0.097 Uiso 0.25 1 d R U P . .
O3WX O 0.9620(12) 0.2150(10) 0.7147(11) 0.081(3) Uiso 0.25 1 d D . P A 2
H3WC H 0.980689 0.256258 0.744810 0.097 Uiso 0.25 1 d R U P . .
H3WD H 0.934729 0.240918 0.675839 0.097 Uiso 0.25 1 d R U P . .
O3 O 0.72396(17) 0.22402(17) 0.75192(14) 0.0297(6) Uani 1 1 d . . . . .
O4 O 0.55972(17) 0.16785(19) 0.70234(15) 0.0333(6) Uani 1 1 d . . . . .
O5 O 0.60461(18) 0.32728(17) 0.67659(14) 0.0309(6) Uani 1 1 d . . . . .
O6 O 0.44432(18) 0.33859(18) 0.41508(14) 0.0323(6) Uani 1 1 d . . . . .
O7 O 0.33927(17) 0.27229(17) 0.47569(15) 0.0329(6) Uani 1 1 d . . . . .
O8 O 0.30812(19) 0.42561(16) 0.42777(16) 0.0363(7) Uani 1 1 d . . . . .
O9 O 0.1842(2) 0.49034(18) 0.31501(16) 0.0415(7) Uani 1 1 d . . . . .
N1 N 0.55191(19) 0.23695(19) 0.56769(16) 0.0241(6) Uani 1 1 d . . . . .
N2 N 0.5069(2) 0.31012(18) 0.56020(17) 0.0252(7) Uani 1 1 d . . . . .
N3 N 0.5080(2) 0.42826(19) 0.62336(18) 0.0295(7) Uani 1 1 d . . . . .
N4 N 0.4406(2) 0.44565(19) 0.55664(17) 0.0249(6) Uani 1 1 d . . . . .
C1 C 0.7758(3) -0.1008(3) 0.6397(3) 0.0379(10) Uani 1 1 d . . . . .
H1A H 0.802921 -0.109193 0.603765 0.057 Uiso 1 1 calc R U . . .
H1B H 0.725243 -0.137604 0.629712 0.057 Uiso 1 1 calc R U . . .
H1C H 0.819503 -0.111927 0.687861 0.057 Uiso 1 1 calc R U . . .
C2 C 0.6801(2) 0.0060(2) 0.5736(2) 0.0265(8) Uani 1 1 d . . . . .
C3 C 0.6470(3) -0.0413(3) 0.5127(2) 0.0328(9) Uani 1 1 d . . . . .
H3 H 0.669853 -0.094424 0.512522 0.039 Uiso 1 1 calc R U . . .
C4 C 0.5796(3) -0.0114(3) 0.4509(2) 0.0337(9) Uani 1 1 d . . . . .
H4 H 0.557399 -0.043991 0.408684 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5459(3) 0.0647(2) 0.4515(2) 0.0307(8) Uani 1 1 d . . . . .
H5 H 0.500782 0.085074 0.409406 0.037 Uiso 1 1 calc R U . . .
C6 C 0.5775(2) 0.1133(2) 0.5142(2) 0.0259(7) Uani 1 1 d . . . . .
C7 C 0.6456(2) 0.0849(2) 0.5756(2) 0.0255(8) Uani 1 1 d . . . . .
C8 C 0.5348(2) 0.1905(2) 0.5124(2) 0.0244(8) Uani 1 1 d . . . . .
H8 H 0.491791 0.208015 0.467930 0.029 Uiso 1 1 calc R U . . .
C9 C 0.5403(2) 0.3553(2) 0.6207(2) 0.0261(7) Uani 1 1 d . . . . .
C10 C 0.4101(2) 0.5193(2) 0.5515(2) 0.0278(8) Uani 1 1 d . . . . .
H10 H 0.434971 0.553681 0.592306 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3420(2) 0.5535(2) 0.4893(2) 0.0271(8) Uani 1 1 d . . . . .
C12 C 0.3235(3) 0.6370(2) 0.4898(2) 0.0343(9) Uani 1 1 d . . . . .
H12 H 0.355478 0.669166 0.530680 0.041 Uiso 1 1 calc R U . . .
C13 C 0.2592(3) 0.6723(3) 0.4314(3) 0.0406(10) Uani 1 1 d . . . . .
H13 H 0.247229 0.728788 0.431909 0.049 Uiso 1 1 calc R U . . .
C14 C 0.2116(3) 0.6254(3) 0.3714(2) 0.0363(9) Uani 1 1 d . . . . .
H14 H 0.167626 0.650062 0.330885 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2286(3) 0.5421(2) 0.3708(2) 0.0310(8) Uani 1 1 d . . . . .
C16 C 0.2945(2) 0.5058(2) 0.4297(2) 0.0284(8) Uani 1 1 d . . . . .
C17 C 0.1208(4) 0.5257(3) 0.2511(3) 0.0566(14) Uani 1 1 d . . . . .
H17A H 0.095716 0.483093 0.214927 0.085 Uiso 1 1 calc R U . . .
H17B H 0.149975 0.566739 0.231939 0.085 Uiso 1 1 calc R U . . .
H17C H 0.073254 0.551382 0.262748 0.085 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 -1 1 0.0345
-10 2 2 0.0346
-1 10 4 0.1139
-1 0 -11 0.0588
-7 -8 4 0.0730
6 8 -7 0.0856
1 0 11 0.0846
-10 0 9 0.0614
10 0 -9 0.0360
10 0 -3 0.0329
7 -8 -6 0.0741
7 7 2 0.0811
-1 -10 3 0.0660
7 0 5 0.0488
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
Cs1 Cs1X H2W 34.49(16) 2_756 2_756 ?
Cs1 Cs1X H17B 138.1(7) 2_756 8_556 ?
O1 Cs1X Cs1 90.0(2) . 2_756 ?
O1 Cs1X O2W 79.59(15) . . ?
O1 Cs1X H2W 86.29(14) . 2_756 ?
O1 Cs1X O2 51.40(10) . . ?
O1 Cs1X O3WX 96.3(4) . . ?
O1 Cs1X O3 101.25(15) . . ?
O1 Cs1X O6 169.5(5) . 8_556 ?
O1 Cs1X O8 139.9(5) . 8_556 ?
O1 Cs1X N3 105.74(18) . 4_646 ?
O1 Cs1X H17B 55.4(6) . 8_556 ?
O2W Cs1X Cs1 23.50(16) . 2_756 ?
O2W Cs1X H2W 14.66(3) . 2_756 ?
O2W Cs1X O3WX 63.9(4) . . ?
O2W Cs1X O8 125.97(16) . 8_556 ?
O2W Cs1X N3 49.64(10) . 4_646 ?
O2W Cs1X H17B 117.0(7) . 8_556 ?
H2W Cs1X H17B 112.2 2_756 8_556 ?
O2 Cs1X Cs1 106.9(3) . 2_756 ?
O2 Cs1X O2W 114.3(2) . . ?
O2 Cs1X H2W 127.4(2) . 2_756 ?
O2 Cs1X O3WX 79.3(4) . . ?
O2 Cs1X O6 126.4(3) . 8_556 ?
O2 Cs1X O8 119.6(2) . 8_556 ?
O2 Cs1X N3 156.81(18) . 4_646 ?
O2 Cs1X H17B 71.8(2) . 8_556 ?
O3 Cs1X Cs1 114.8(3) . 2_756 ?
O3 Cs1X O2W 137.3(5) . . ?
O3 Cs1X H2W 149.0(5) . 2_756 ?
O3 Cs1X O2 49.96(10) . . ?
O3 Cs1X O3WX 73.7(4) . . ?
O3 Cs1X O6 78.11(17) . 8_556 ?
O3 Cs1X O8 80.36(14) . 8_556 ?
O3 Cs1X N3 153.0(2) . 4_646 ?
O3 Cs1X H17B 96.4(5) . 8_556 ?
O6 Cs1X Cs1 80.9(2) 8_556 2_756 ?
O6 Cs1X O2W 93.7(2) 8_556 . ?
O6 Cs1X H2W 89.11(19) 8_556 2_756 ?
O6 Cs1X O3WX 73.4(4) 8_556 . ?
O6 Cs1X O8 50.57(10) 8_556 8_556 ?
O6 Cs1X N3 75.21(13) 8_556 4_646 ?
O6 Cs1X H17B 135.0(7) 8_556 8_556 ?
O8 Cs1X Cs1 126.14(18) 8_556 2_756 ?
O8 Cs1X H2W 112.96(15) 8_556 2_756 ?
O8 Cs1X O3WX 121.9(4) 8_556 . ?
O8 Cs1X N3 79.62(17) 8_556 4_646 ?
O8 Cs1X H17B 84.5(6) 8_556 8_556 ?
O9 Cs1X Cs1 165.0(2) 8_556 2_756 ?
O9 Cs1X O1 89.4(3) 8_556 . ?
O9 Cs1X O2W 142.4(4) 8_556 . ?
O9 Cs1X H2W 130.5(3) 8_556 2_756 ?
O9 Cs1X O2 84.4(2) 8_556 . ?
O9 Cs1X O3WX 153.6(4) 8_556 . ?
O9 Cs1X O3 79.95(18) 8_556 . ?
O9 Cs1X O6 100.7(2) 8_556 8_556 ?
O9 Cs1X O8 51.01(18) 8_556 8_556 ?
O9 Cs1X N3 101.0(3) 8_556 4_646 ?
O9 Cs1X H17B 35.4(7) 8_556 8_556 ?
N3 Cs1X Cs1 64.84(17) 4_646 2_756 ?
N3 Cs1X H2W 35.05(8) 4_646 2_756 ?
N3 Cs1X O3WX 102.2(4) 4_646 . ?
N3 Cs1X H17B 99.5(4) 4_646 8_556 ?
O1 Cs1 O1W 135.90(9) . . ?
O1 Cs1 H2W 66.9 . . ?
O1 Cs1 H2W 86.42(6) . 2_756 ?
O1 Cs1 O2 50.41(7) . . ?
O1 Cs1 O3W 113.64(10) . . ?
O1 Cs1 O3WX 104.0(4) . . ?
O1 Cs1 O3WX 123.3(3) . 2_756 ?
O1 Cs1 O3 100.02(7) . . ?
O1 Cs1 O6 173.82(12) . 8_556 ?
O1 Cs1 O8 124.89(11) . 8_556 ?
O1 Cs1 O9 79.86(9) . 8_556 ?
O1 Cs1 N3 101.16(8) . 4_646 ?
O1W Cs1 H2W 122.5 . . ?
O1W Cs1 H2W 117.14(10) . 2_756 ?
O1W Cs1 O3WX 45.79(18) . 2_756 ?
O2W Cs1 O1 80.83(7) . . ?
O2W Cs1 O1W 112.12(11) . . ?
O2W Cs1 H2W 13.9 . . ?
O2W Cs1 H2W 14.885(16) . 2_756 ?
O2W Cs1 O2 119.97(5) . . ?
O2W Cs1 O3W 66.7(2) . . ?
O2W Cs1 O3WX 66.45(19) . 2_756 ?
O2W Cs1 O3WX 71.9(4) . . ?
O2W Cs1 O3 152.69(12) . . ?
O2W Cs1 O6 100.78(7) . 8_556 ?
O2W Cs1 O8 124.39(6) . 8_556 ?
O2W Cs1 O9 131.57(11) . 8_556 ?
O2W Cs1 N3 49.98(7) . 4_646 ?
H2W Cs1 H2W 23.1 . 2_756 ?
O2 Cs1 O1W 89.55(8) . . ?
O2 Cs1 H2W 108.6 . . ?
O2 Cs1 H2W 131.55(5) . 2_756 ?
O2 Cs1 O3W 99.57(11) . . ?
O2 Cs1 O3WX 109.3(3) . 2_756 ?
O2 Cs1 O3WX 86.7(4) . . ?
O2 Cs1 O8 112.75(8) . 8_556 ?
O2 Cs1 O9 77.76(8) . 8_556 ?
O2 Cs1 N3 150.67(9) . 4_646 ?
O3W Cs1 O1W 47.78(18) . . ?
O3W Cs1 H2W 75.1 . . ?
O3W Cs1 H2W 76.30(19) . 2_756 ?
O3W Cs1 O3WX 10.8(3) . 2_756 ?
O3W Cs1 O8 121.25(10) . 8_556 ?
O3W Cs1 N3 99.25(15) . 4_646 ?
O3WX Cs1 O1W 48.6(4) . . ?
O3WX Cs1 H2W 77.7 . . ?
O3WX Cs1 H2W 76.9 2_756 . ?
O3WX Cs1 N3 110.4(4) . 4_646 ?
O3 Cs1 O1W 49.40(8) . . ?
O3 Cs1 H2W 151.5 . . ?
O3 Cs1 H2W 164.86(12) . 2_756 ?
O3 Cs1 O2 50.49(7) . . ?
O3 Cs1 O3W 88.57(19) . . ?
O3 Cs1 O3WX 81.5(4) . . ?
O3 Cs1 O3WX 91.5(2) . 2_756 ?
O3 Cs1 O8 77.67(7) . 8_556 ?
O3 Cs1 O9 74.70(8) . 8_556 ?
O3 Cs1 N3 152.13(8) . 4_646 ?
O6 Cs1 O1W 49.08(9) 8_556 . ?
O6 Cs1 H2W 93.74(7) 8_556 2_756 ?
O6 Cs1 H2W 114.5 8_556 . ?
O6 Cs1 O2 131.68(8) 8_556 . ?
O6 Cs1 O3W 72.33(9) 8_556 . ?
O6 Cs1 O3WX 82.1(4) 8_556 . ?
O6 Cs1 O3WX 62.5(3) 8_556 2_756 ?
O6 Cs1 O3 81.33(7) 8_556 . ?
O6 Cs1 O8 49.34(7) 8_556 8_556 ?
O6 Cs1 O9 94.77(8) 8_556 8_556 ?
O6 Cs1 N3 75.78(8) 8_556 4_646 ?
O8 Cs1 O1W 83.67(8) 8_556 . ?
O8 Cs1 H2W 130.8 8_556 . ?
O8 Cs1 H2W 109.96(6) 8_556 2_756 ?
O8 Cs1 O3WX 111.8(3) 8_556 2_756 ?
O8 Cs1 N3 75.41(8) 8_556 4_646 ?
O9 Cs1 O1W 112.66(9) 8_556 . ?
O9 Cs1 H2W 124.3 8_556 . ?
O9 Cs1 H2W 120.14(9) 8_556 2_756 ?
O9 Cs1 O3W 160.44(18) 8_556 . ?
O9 Cs1 O3WX 155.4(2) 8_556 2_756 ?
O9 Cs1 O3WX 156.2(4) 8_556 . ?
O9 Cs1 O8 45.94(7) 8_556 8_556 ?
O9 Cs1 N3 91.43(9) 8_556 4_646 ?
N3 Cs1 O1W 119.71(8) 4_646 . ?
N3 Cs1 H2W 55.6 4_646 . ?
N3 Cs1 H2W 35.11(6) 4_646 2_756 ?
N3 Cs1 O3WX 91.9(3) 4_646 2_756 ?
Cs1X Cs2 Cs1 5.13(14) 8_455 8_455 ?
Cs1X Cs2 H1A 111.4(5) 8_455 5_656 ?
Cs1 Cs2 H1A 106.3(5) 8_455 5_656 ?
V1 Cs2 Cs1X 137.60(10) 7_556 8_455 ?
V1 Cs2 Cs1 140.420(17) 7_556 8_455 ?
V1 Cs2 V2 70.198(11) 7_556 7_556 ?
V1 Cs2 H1A 98.0(3) 7_556 5_656 ?
V2 Cs2 Cs1X 152.20(10) 7_556 8_455 ?
V2 Cs2 Cs1 148.93(2) 7_556 8_455 ?
V2 Cs2 H1A 52.6(6) 7_556 5_656 ?
O3 Cs2 Cs1X 42.86(14) 8_455 8_455 ?
O3 Cs2 Cs1 38.97(5) 8_455 8_455 ?
O3 Cs2 V1 121.05(5) 8_455 7_556 ?
O3 Cs2 V2 131.68(5) 8_455 7_556 ?
O3 Cs2 O4 110.12(7) 8_455 7_556 ?
O3 Cs2 O4 50.50(7) 8_455 8_455 ?
O3 Cs2 O7 137.31(7) 8_455 7_556 ?
O3 Cs2 O7 84.03(7) 8_455 . ?
O3 Cs2 O8 82.43(8) 8_455 . ?
O3 Cs2 O9 74.49(8) 8_455 . ?
O3 Cs2 N2 134.22(7) 8_455 7_556 ?
O3 Cs2 H1A 79.1(6) 8_455 5_656 ?
O4 Cs2 Cs1X 120.10(12) 7_556 8_455 ?
O4 Cs2 Cs1X 67.40(8) 8_455 8_455 ?
O4 Cs2 Cs1 123.07(5) 7_556 8_455 ?
O4 Cs2 Cs1 67.91(5) 8_455 8_455 ?
O4 Cs2 V1 17.52(5) 7_556 7_556 ?
O4 Cs2 V1 75.58(5) 8_455 7_556 ?
O4 Cs2 V2 135.04(5) 8_455 7_556 ?
O4 Cs2 V2 87.70(5) 7_556 7_556 ?
O4 Cs2 O4 61.04(9) 8_455 7_556 ?
O4 Cs2 O7 133.95(7) 8_455 . ?
O4 Cs2 O7 154.12(7) 8_455 7_556 ?
O4 Cs2 O7 99.83(7) 7_556 7_556 ?
O4 Cs2 O9 92.05(8) 7_556 . ?
O4 Cs2 O9 66.78(8) 8_455 . ?
O4 Cs2 N2 60.03(7) 7_556 7_556 ?
O4 Cs2 N2 111.09(7) 8_455 7_556 ?
O4 Cs2 H1A 110.53(15) 7_556 5_656 ?
O4 Cs2 H1A 106.3(5) 8_455 5_656 ?
O7 Cs2 Cs1X 137.40(8) 7_556 8_455 ?
O7 Cs2 Cs1X 74.16(11) . 8_455 ?
O7 Cs2 Cs1 135.94(5) 7_556 8_455 ?
O7 Cs2 Cs1 71.60(5) . 8_455 ?
O7 Cs2 V1 83.10(5) 7_556 7_556 ?
O7 Cs2 V1 147.95(5) . 7_556 ?
O7 Cs2 V2 78.16(5) . 7_556 ?
O7 Cs2 V2 19.35(5) 7_556 7_556 ?
O7 Cs2 O4 164.67(8) . 7_556 ?
O7 Cs2 O7 64.98(8) . 7_556 ?
O7 Cs2 O9 135.27(7) 7_556 . ?
O7 Cs2 O9 97.61(7) . . ?
O7 Cs2 N2 106.05(7) . 7_556 ?
O7 Cs2 N2 43.73(6) 7_556 7_556 ?
O7 Cs2 H1A 61.9(6) 7_556 5_656 ?
O7 Cs2 H1A 65.25(10) . 5_656 ?
O8 Cs2 Cs1X 43.82(10) . 8_455 ?
O8 Cs2 Cs1 45.66(6) . 8_455 ?
O8 Cs2 V1 143.64(5) . 7_556 ?
O8 Cs2 V2 116.79(6) . 7_556 ?
O8 Cs2 O4 134.73(7) . 7_556 ?
O8 Cs2 O4 108.09(8) . 8_455 ?
O8 Cs2 O7 97.77(7) . 7_556 ?
O8 Cs2 O7 50.69(7) . . ?
O8 Cs2 O9 48.16(7) . . ?
O8 Cs2 N2 138.51(8) . 7_556 ?
O8 Cs2 H1A 114.58(12) . 5_656 ?
O9 Cs2 Cs1X 38.52(17) . 8_455 ?
O9 Cs2 Cs1 43.64(6) . 8_455 ?
O9 Cs2 V1 107.75(5) . 7_556 ?
O9 Cs2 V2 151.84(6) . 7_556 ?
O9 Cs2 N2 143.68(7) . 7_556 ?
O9 Cs2 H1A 149.9(5) . 5_656 ?
N2 Cs2 Cs1X 177.07(14) 7_556 8_455 ?
N2 Cs2 Cs1 172.28(5) 7_556 8_455 ?
N2 Cs2 V1 42.52(5) 7_556 7_556 ?
N2 Cs2 V2 27.89(5) 7_556 7_556 ?
N2 Cs2 H1A 66.4(5) 7_556 5_656 ?
Cs1 V1 Cs2 137.72(4) . 7_556 ?
Cs2 V1 Cs1 76.76(2) 8_556 . ?
Cs2 V1 Cs2 82.596(12) 8_556 7_556 ?
O2 V1 Cs1 52.14(7) . . ?
O2 V1 Cs2 114.34(8) . 7_556 ?
O2 V1 Cs2 120.92(8) . 8_556 ?
O2 V1 O5 144.96(13) . . ?
O2 V1 N1 83.04(11) . . ?
O3 V1 Cs1 47.11(10) . . ?
O3 V1 Cs2 135.85(10) . 7_556 ?
O3 V1 Cs2 54.08(10) . 8_556 ?
O3 V1 O2 96.99(12) . . ?
O3 V1 O5 91.40(13) . . ?
O3 V1 N1 153.10(13) . . ?
O4 V1 Cs1 104.19(11) . . ?
O4 V1 Cs2 55.21(10) . 8_556 ?
O4 V1 Cs2 35.64(10) . 7_556 ?
O4 V1 O2 106.45(14) . . ?
O4 V1 O3 107.76(14) . . ?
O4 V1 O5 103.14(14) . . ?
O4 V1 N1 97.89(13) . . ?
O5 V1 Cs1 135.71(9) . . ?
O5 V1 Cs2 91.38(8) . 8_556 ?
O5 V1 Cs2 80.54(8) . 7_556 ?
O5 V1 N1 74.65(11) . . ?
N1 V1 Cs1 133.90(8) . . ?
N1 V1 Cs2 65.43(8) . 7_556 ?
N1 V1 Cs2 146.58(8) . 8_556 ?
Cs1X V2 Cs1 6.51(16) 8_455 8_455 ?
Cs1X V2 Cs2 150.70(7) 8_455 7_556 ?
Cs1 V2 Cs2 150.782(16) 8_455 7_556 ?
O6 V2 Cs1X 49.0(2) . 8_455 ?
O6 V2 Cs1 42.64(10) . 8_455 ?
O6 V2 Cs2 134.00(11) . 7_556 ?
O6 V2 O7 108.94(15) . . ?
O6 V2 O8 100.37(14) . . ?
O6 V2 N2 96.03(14) . . ?
O6 V2 N4 123.73(14) . . ?
O7 V2 Cs1X 109.41(12) . 8_455 ?
O7 V2 Cs1 108.81(10) . 8_455 ?
O7 V2 Cs2 41.98(10) . 7_556 ?
O7 V2 O8 97.97(13) . . ?
O7 V2 N2 94.16(13) . . ?
O7 V2 N4 126.31(14) . . ?
O8 V2 Cs1X 51.5(2) . 8_455 ?
O8 V2 Cs1 57.89(11) . 8_455 ?
O8 V2 Cs2 115.95(10) . 7_556 ?
O8 V2 N2 155.15(12) . . ?
O8 V2 N4 83.17(12) . . ?
N2 V2 Cs1X 142.15(18) . 8_455 ?
N2 V2 Cs1 136.96(10) . 8_455 ?
N2 V2 Cs2 61.82(10) . 7_556 ?
N2 V2 N4 72.18(12) . . ?
N4 V2 Cs1X 112.24(16) . 8_455 ?
N4 V2 Cs1 116.23(9) . 8_455 ?
N4 V2 Cs2 89.31(9) . 7_556 ?
Cs1X O1 Cs1 8.5(2) . . ?
C1 O1 Cs1X 110.0(3) . . ?
C1 O1 Cs1 112.7(2) . . ?
C2 O1 Cs1X 132.6(2) . . ?
C2 O1 Cs1 130.2(2) . . ?
C2 O1 C1 117.1(3) . . ?
Cs1 O1W H1WA 94.5 . . ?
Cs1 O1W H1WB 96.2 . . ?
H1WA O1W H1WB 79.4 . . ?
Cs1X O2W Cs1X 139.1(5) 2_756 . ?
Cs1X O2W H2W 107.1 . . ?
Cs1X O2W H2W 98.99(17) . 2_756 ?
Cs1X O2W H2W 107.08(14) 2_756 2_756 ?
Cs1X O2W H2W 99.0 2_756 . ?
Cs1 O2W Cs1X 7.69(18) 2_756 2_756 ?
Cs1 O2W Cs1X 7.69(18) . . ?
Cs1 O2W Cs1X 131.4(3) 2_756 . ?
Cs1 O2W Cs1X 131.4(3) . 2_756 ?
Cs1 O2W Cs1 123.72(17) 2_756 . ?
Cs1 O2W H2W 104.3 2_756 . ?
Cs1 O2W H2W 111.1 . . ?
Cs1 O2W H2W 104.30(5) . 2_756 ?
Cs1 O2W H2W 111.08(5) 2_756 2_756 ?
H2W O2W H2W 99.9 . 2_756 ?
Cs1X O2 Cs1 8.3(2) . . ?
V1 O2 Cs1X 99.38(13) . . ?
V1 O2 Cs1 99.66(10) . . ?
C7 O2 Cs1X 122.2(2) . . ?
C7 O2 Cs1 124.8(2) . . ?
C7 O2 V1 132.9(2) . . ?
Cs1 O3W Cs1 102.9(4) 2_756 . ?
Cs1 O3W H3WA 121.67(11) . 2_756 ?
Cs1 O3W H3WA 112.5 . . ?
Cs1 O3W H3WA 112.55(12) 2_756 2_756 ?
Cs1 O3W H3WA 121.7 2_756 . ?
Cs1 O3W H3WB 111.5 2_756 . ?
Cs1 O3W H3WB 111.49(9) . 2_756 ?
Cs1 O3W H3WB 113.2 . . ?
Cs1 O3W H3WB 113.16(9) 2_756 2_756 ?
Cs1 O3W H3WC 144.9 2_756 . ?
Cs1 O3W H3WC 110.9(9) 2_756 2_756 ?
Cs1 O3W H3WC 110.9 . . ?
Cs1 O3W H3WC 144.9(8) . 2_756 ?
H3WA O3W Cs1 112.5 . . ?
H3WA O3W Cs1 121.7 . 2_756 ?
H3WA O3W H3WA 0.0 . . ?
H3WA O3W H3WA 86.4 . 2_756 ?
H3WA O3W H3WA 86.4 . 2_756 ?
H3WA O3W H3WB 10.4 . 2_756 ?
H3WA O3W H3WB 95.5 . . ?
H3WA O3W H3WB 10.4 . 2_756 ?
H3WA O3W H3WB 95.5 . . ?
H3WA O3W H3WC 40.0 . 2_756 ?
H3WA O3W H3WC 52.5 . . ?
H3WA O3W H3WC 52.5 . . ?
H3WA O3W H3WC 40.0 . 2_756 ?
H3WB O3W H3WA 10.4 . 2_756 ?
H3WB O3W H3WA 95.5 2_756 2_756 ?
H3WB O3W H3WB 104.9 . 2_756 ?
H3WB O3W H3WC 46.2 2_756 2_756 ?
H3WB O3W H3WC 46.2 . . ?
H3WB O3W H3WC 62.9 . 2_756 ?
H3WC O3W H3WA 40.0 . 2_756 ?
H3WC O3W H3WA 52.5 2_756 2_756 ?
H3WC O3W H3WB 62.9 . 2_756 ?
H3WC O3W H3WC 38.9 . 2_756 ?
Cs1X O3WX H3WA 98.1 . . ?
Cs1X O3WX H3WA 153(2) . 2_756 ?
Cs1X O3WX H3WB 96.4(5) . 2_756 ?
Cs1X O3WX H3WB 163.4 . . ?
Cs1X O3WX H3WC 123.6(19) . 2_756 ?
Cs1X O3WX H3WC 113.0 . . ?
Cs1X O3WX H3WD 117.5 . . ?
Cs1 O3WX Cs1X 96.7(4) 2_756 . ?
Cs1 O3WX Cs1X 0.95(9) . . ?
Cs1 O3WX Cs1 96.2(4) . 2_756 ?
Cs1 O3WX H3WA 97.3 . . ?
Cs1 O3WX H3WA 89(2) 2_756 2_756 ?
Cs1 O3WX H3WA 152(2) . 2_756 ?
Cs1 O3WX H3WA 85.6 2_756 . ?
Cs1 O3WX H3WB 95.5(6) . 2_756 ?
Cs1 O3WX H3WB 92.7 2_756 . ?
Cs1 O3WX H3WB 81.6(9) 2_756 2_756 ?
Cs1 O3WX H3WB 163.0 . . ?
Cs1 O3WX H3WC 110.2 2_756 . ?
Cs1 O3WX H3WC 112.5 . . ?
Cs1 O3WX H3WC 123(2) . 2_756 ?
Cs1 O3WX H3WC 82.9(13) 2_756 2_756 ?
Cs1 O3WX H3WD 120.4 2_756 . ?
Cs1 O3WX H3WD 118.5 . . ?
H3WA O3WX H3WA 55.7 . 2_756 ?
H3WA O3WX H3WB 4.6 . 2_756 ?
H3WA O3WX H3WB 69.0 . . ?
H3WA O3WX H3WC 31.3 . . ?
H3WA O3WX H3WC 25.5 . 2_756 ?
H3WA O3WX H3WD 130.2 . . ?
H3WB O3WX H3WA 13.5 . 2_756 ?
H3WB O3WX H3WA 58.1 2_756 2_756 ?
H3WB O3WX H3WB 71.5 . 2_756 ?
H3WB O3WX H3WC 27.5 2_756 2_756 ?
H3WB O3WX H3WC 44.1 . 2_756 ?
H3WB O3WX H3WC 50.7 . . ?
H3WB O3WX H3WD 68.2 . . ?
H3WC O3WX Cs1X 113.0 . . ?
H3WC O3WX Cs1 112.5 . . ?
H3WC O3WX Cs1 110.2 . 2_756 ?
H3WC O3WX H3WA 40.9 . 2_756 ?
H3WC O3WX H3WA 30.7 2_756 2_756 ?
H3WC O3WX H3WA 31.3 . . ?
H3WC O3WX H3WA 40.9 . 2_756 ?
H3WC O3WX H3WB 35.8 . 2_756 ?
H3WC O3WX H3WB 35.8 . 2_756 ?
H3WC O3WX H3WB 50.7 . . ?
H3WC O3WX H3WC 0.0 . . ?
H3WC O3WX H3WC 27.8 . 2_756 ?
H3WC O3WX H3WC 27.8 . 2_756 ?
H3WC O3WX H3WD 99.7 . . ?
H3WC O3WX H3WD 99.7 . . ?
H3WD O3WX H3WA 81.2 . 2_756 ?
H3WD O3WX H3WB 134.3 . 2_756 ?
H3WD O3WX H3WC 110.2 . 2_756 ?
Cs1 O3 Cs1X 8.4(2) . . ?
Cs1 O3 Cs2 101.92(9) . 8_556 ?
Cs2 O3 Cs1X 95.3(2) 8_556 . ?
V1 O3 Cs1X 106.32(18) . . ?
V1 O3 Cs1 109.67(12) . . ?
V1 O3 Cs2 100.17(12) . 8_556 ?
Cs2 O4 Cs2 116.95(9) 8_556 7_556 ?
V1 O4 Cs2 126.85(14) . 7_556 ?
V1 O4 Cs2 99.53(12) . 8_556 ?
C9 O5 V1 118.4(2) . . ?
Cs1 O6 Cs1X 8.02(19) 8_455 8_455 ?
V2 O6 Cs1X 108.2(3) . 8_455 ?
V2 O6 Cs1 116.01(14) . 8_455 ?
Cs2 O7 Cs2 115.02(8) . 7_556 ?
V2 O7 Cs2 118.67(13) . 7_556 ?
V2 O7 Cs2 108.10(12) . . ?
Cs1X O8 Cs1 6.80(19) 8_455 8_455 ?
Cs2 O8 Cs1X 93.59(11) . 8_455 ?
Cs2 O8 Cs1 93.73(7) . 8_455 ?
V2 O8 Cs1X 100.7(2) . 8_455 ?
V2 O8 Cs1 94.06(12) . 8_455 ?
V2 O8 Cs2 101.24(11) . . ?
C16 O8 Cs1X 91.8(3) . 8_455 ?
C16 O8 Cs1 97.6(2) . 8_455 ?
C16 O8 Cs2 119.6(2) . . ?
C16 O8 V2 136.4(3) . . ?
Cs1X O9 Cs1 3.20(13) 8_455 8_455 ?
Cs1X O9 Cs2 95.74(16) 8_455 . ?
Cs1 O9 Cs2 92.61(7) 8_455 . ?
C15 O9 Cs1X 99.1(3) . 8_455 ?
C15 O9 Cs1 101.0(2) . 8_455 ?
C15 O9 Cs2 113.6(2) . . ?
C15 O9 C17 117.4(3) . . ?
C17 O9 Cs1X 105.6(3) . 8_455 ?
C17 O9 Cs1 106.7(3) . 8_455 ?
C17 O9 Cs2 119.7(3) . . ?
N2 N1 V1 112.5(2) . . ?
C8 N1 V1 128.2(3) . . ?
C8 N1 N2 119.0(3) . . ?
V2 N2 Cs2 90.29(11) . 7_556 ?
N1 N2 Cs2 84.68(19) . 7_556 ?
N1 N2 V2 129.3(2) . . ?
C9 N2 Cs2 92.9(2) . 7_556 ?
C9 N2 V2 119.7(2) . . ?
C9 N2 N1 111.0(3) . . ?
Cs1X N3 Cs1 7.46(19) 4_656 4_656 ?
N4 N3 Cs1X 126.1(2) . 4_656 ?
N4 N3 Cs1 122.6(2) . 4_656 ?
C9 N3 Cs1X 111.5(3) . 4_656 ?
C9 N3 Cs1 118.5(2) . 4_656 ?
C9 N3 N4 109.3(3) . . ?
N3 N4 V2 118.3(2) . . ?
C10 N4 V2 127.8(3) . . ?
C10 N4 N3 113.9(3) . . ?
Cs1 C1 H1A 120.1 . . ?
Cs1 C1 H1B 129.7 . . ?
Cs1 C1 H1C 62.6 . . ?
Cs2 C1 Cs1 136.17(12) 5_656 . ?
Cs2 C1 H1A 65.0 5_656 . ?
Cs2 C1 H1B 72.2 5_656 . ?
Cs2 C1 H1C 74.5 5_656 . ?
O1 C1 Cs1 47.12(18) . . ?
O1 C1 Cs2 174.3(3) . 5_656 ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.1(3) . . ?
O1 C2 C7 115.1(3) . . ?
C3 C2 C7 120.8(3) . . ?
Cs2 C3 H3 44.6 3_545 . ?
C2 C3 Cs2 158.6(3) . 3_545 ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
C4 C3 Cs2 77.1(2) . 3_545 ?
C4 C3 H3 119.8 . . ?
Cs2 C4 H4 40.6 3_545 . ?
C3 C4 Cs2 81.4(2) . 3_545 ?
C3 C4 H4 120.1 . . ?
C5 C4 Cs2 155.8(3) . 3_545 ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C8 117.5(3) . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 C8 122.3(3) . . ?
O2 C7 C2 118.6(3) . . ?
O2 C7 C6 123.1(3) . . ?
C6 C7 C2 118.3(3) . . ?
N1 C8 C6 123.5(3) . . ?
N1 C8 H8 118.2 . . ?
C6 C8 H8 118.2 . . ?
O5 C9 N2 120.3(3) . . ?
O5 C9 N3 119.6(3) . . ?
N3 C9 N2 120.1(3) . . ?
N4 C10 H10 117.2 . . ?
N4 C10 C11 125.5(4) . . ?
C11 C10 H10 117.2 . . ?
C12 C11 C10 118.2(4) . . ?
C16 C11 C10 121.7(3) . . ?
C16 C11 C12 120.1(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.9(4) . . ?
C15 C14 H14 120.0 . . ?
Cs1X C15 Cs1 2.46(10) 8_455 8_455 ?
O9 C15 Cs1X 57.2(2) . 8_455 ?
O9 C15 Cs1 58.3(2) . 8_455 ?
O9 C15 C14 124.4(4) . . ?
O9 C15 C16 115.3(3) . . ?
C14 C15 Cs1X 128.9(3) . 8_455 ?
C14 C15 Cs1 130.7(3) . 8_455 ?
C14 C15 C16 120.3(4) . . ?
C16 C15 Cs1X 83.0(3) . 8_455 ?
C16 C15 Cs1 80.6(2) . 8_455 ?
Cs1X C16 Cs1 4.76(14) 8_455 8_455 ?
O8 C16 Cs1X 65.7(3) . 8_455 ?
O8 C16 Cs1 62.2(2) . 8_455 ?
O8 C16 C11 122.1(3) . . ?
O8 C16 C15 118.6(4) . . ?
C11 C16 Cs1X 134.7(3) . 8_455 ?
C11 C16 Cs1 132.9(2) . 8_455 ?
C11 C16 C15 119.2(4) . . ?
C15 C16 Cs1X 73.6(3) . 8_455 ?
C15 C16 Cs1 78.3(2) . 8_455 ?
Cs1X C17 H17A 86.3 8_455 . ?
Cs1X C17 H17B 75.5 8_455 . ?
Cs1X C17 H17C 159.6 8_455 . ?
O9 C17 Cs1X 51.5(3) . 8_455 ?
O9 C17 H17A 109.5 . . ?
O9 C17 H17B 109.5 . . ?
O9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1X Cs1 5.634(12) 2_756 ?
Cs1X O1 2.913(6) . ?
Cs1X O2W 3.188(8) . ?
Cs1X H2W 3.437(6) 2_756 ?
Cs1X O2 3.162(5) . ?
Cs1X O3WX 3.806(17) . ?
Cs1X O3 3.143(6) . ?
Cs1X O6 3.185(7) 8_556 ?
Cs1X O8 3.192(8) 8_556 ?
Cs1X O9 2.880(13) 8_556 ?
Cs1X N3 3.426(6) 4_646 ?
Cs1X H17B 3.43(3) 8_556 ?
Cs1 O1 3.038(3) . ?
Cs1 O1W 3.556(4) . ?
Cs1 O2W 2.993(2) . ?
Cs1 H2W 3.4106 . ?
Cs1 H2W 3.322(3) 2_756 ?
Cs1 O2 3.165(2) . ?
Cs1 O3W 3.375(9) . ?
Cs1 O3WX 3.352(11) . ?
Cs1 O3WX 3.73(2) 2_756 ?
Cs1 O3 3.075(3) . ?
Cs1 O6 3.043(3) 8_556 ?
Cs1 O8 3.428(4) 8_556 ?
Cs1 O9 3.304(4) 8_556 ?
Cs1 N3 3.505(3) 4_646 ?
Cs2 V1 4.3129(6) 7_556 ?
Cs2 V2 4.3322(6) 7_556 ?
Cs2 O3 3.083(3) 8_455 ?
Cs2 O4 3.121(3) 8_455 ?
Cs2 O4 3.140(3) 7_556 ?
Cs2 O7 3.132(3) . ?
Cs2 O7 3.303(3) 7_556 ?
Cs2 O8 3.120(3) . ?
Cs2 O9 3.311(3) . ?
Cs2 N2 3.819(3) 7_556 ?
Cs2 H1A 3.371(7) 5_656 ?
V1 O2 1.894(3) . ?
V1 O3 1.654(3) . ?
V1 O4 1.622(3) . ?
V1 O5 1.964(3) . ?
V1 N1 2.165(3) . ?
V2 O6 1.636(3) . ?
V2 O7 1.636(3) . ?
V2 O8 1.903(3) . ?
V2 N2 2.027(3) . ?
V2 N4 2.152(3) . ?
O1 C1 1.431(5) . ?
O1 C2 1.374(5) . ?
O1W H1WA 0.8649 . ?
O1W H1WB 0.9503 . ?
O2W H2W 0.8807 . ?
O2W H2W 0.8807 2_756 ?
O2 C7 1.342(5) . ?
O3W H3WA 0.8271 . ?
O3W H3WA 0.8271 . ?
O3W H3WA 0.8271 2_756 ?
O3W H3WB 0.8794 2_756 ?
O3W H3WB 0.8794 . ?
O3W H3WC 0.8758 . ?
O3W H3WC 0.88(2) 2_756 ?
O3WX H3WA 1.3538 . ?
O3WX H3WB 0.4744 . ?
O3WX H3WC 1.19(3) 2_756 ?
O3WX H3WC 0.8822 . ?
O3WX H3WC 0.8822 . ?
O3WX H3WD 0.8531 . ?
O5 C9 1.299(5) . ?
O8 C16 1.339(5) . ?
O9 C15 1.377(5) . ?
O9 C17 1.435(5) . ?
N1 N2 1.386(4) . ?
N1 C8 1.287(5) . ?
N2 C9 1.350(5) . ?
N3 N4 1.407(4) . ?
N3 C9 1.318(5) . ?
N4 C10 1.298(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.374(6) . ?
C2 C7 1.419(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(5) . ?
C6 C7 1.395(5) . ?
C6 C8 1.439(5) . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.439(5) . ?
C11 C12 1.406(5) . ?
C11 C16 1.396(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(6) . ?
C15 C16 1.399(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
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
_geom_hbond_publ_flag
O1W H1WA O3 0.86 2.19 2.805(4) 127.4 . yes
O3W H3WA O1W 0.83 2.38 2.812(8) 113.3 . yes
O3WX H3WB O1W 0.47 2.44 2.841(13) 143.8 2_756 yes
O3WX H3WC O1W 0.88 2.35 2.85(2) 116.0 . yes
C8 H8 O6 0.95 2.39 3.124(5) 133.8 . yes
C17 H17A O4 0.98 2.54 3.367(6) 142.0 8_455 yes
C17 H17B O1W 0.98 2.59 3.319(6) 131.5 5_666 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs1X V2 O6 Cs1 -2.12(11) 8_455 . . 8_455 ?
Cs1X V2 O7 Cs2 -172.2(2) 8_455 . . 7_556 ?
Cs1X V2 O7 Cs2 -38.9(2) 8_455 . . . ?
Cs1X O1 C1 Cs1 -8.6(2) . . . . ?
Cs1X O1 C2 C3 -178.1(5) . . . . ?
Cs1X O1 C2 C7 0.9(6) . . . . ?
Cs1X O2 C7 C2 -3.4(5) . . . . ?
Cs1X O2 C7 C6 177.7(4) . . . . ?
Cs1X O8 C16 Cs1 -3.55(12) 8_455 . . 8_455 ?
Cs1X O8 C16 C11 -128.8(4) 8_455 . . . ?
Cs1X O8 C16 C15 53.2(4) 8_455 . . . ?
Cs1X O9 C15 Cs1 -2.63(12) 8_455 . . 8_455 ?
Cs1X O9 C15 C14 117.7(4) 8_455 . . . ?
Cs1X O9 C15 C16 -62.3(4) 8_455 . . . ?
Cs1X N3 N4 V2 143.0(3) 4_656 . . . ?
Cs1X N3 N4 C10 -36.5(5) 4_656 . . . ?
Cs1X N3 C9 O5 35.1(4) 4_656 . . . ?
Cs1X N3 C9 N2 -144.8(3) 4_656 . . . ?
Cs1X C15 C16 Cs1 -0.49(9) 8_455 . . 8_455 ?
Cs1X C15 C16 O8 -49.5(3) 8_455 . . . ?
Cs1X C15 C16 C11 132.5(3) 8_455 . . . ?
Cs1 V1 O2 Cs1X 8.4(2) . . . . ?
Cs1 V1 O2 C7 161.4(4) . . . . ?
Cs1 V1 O3 Cs1X -8.05(19) . . . . ?
Cs1 V1 O3 Cs2 -106.67(14) . . . 8_556 ?
Cs1 V1 O4 Cs2 -163.17(13) . . . 7_556 ?
Cs1 V1 O4 Cs2 62.40(9) . . . 8_556 ?
Cs1 V2 O6 Cs1X 2.12(11) 8_455 . . 8_455 ?
Cs1 V2 O7 Cs2 -179.04(8) 8_455 . . 7_556 ?
Cs1 V2 O7 Cs2 -45.74(13) 8_455 . . . ?
Cs1 O1 C2 C3 171.0(3) . . . . ?
Cs1 O1 C2 C7 -10.0(5) . . . . ?
Cs1 O2 C7 C2 6.1(5) . . . . ?
Cs1 O2 C7 C6 -172.9(3) . . . . ?
Cs1 O8 C16 Cs1X 3.55(12) 8_455 . . 8_455 ?
Cs1 O8 C16 C11 -125.3(3) 8_455 . . . ?
Cs1 O8 C16 C15 56.8(4) 8_455 . . . ?
Cs1 O9 C15 Cs1X 2.63(12) 8_455 . . 8_455 ?
Cs1 O9 C15 C14 120.3(4) 8_455 . . . ?
Cs1 O9 C15 C16 -59.7(4) 8_455 . . . ?
Cs1 O9 C17 Cs1X -3.10(14) 8_455 . . 8_455 ?
Cs1 N3 N4 V2 151.00(14) 4_656 . . . ?
Cs1 N3 N4 C10 -28.5(4) 4_656 . . . ?
Cs1 N3 C9 O5 32.0(5) 4_656 . . . ?
Cs1 N3 C9 N2 -147.8(3) 4_656 . . . ?
Cs1 C15 C16 Cs1X 0.49(9) 8_455 . . 8_455 ?
Cs1 C15 C16 O8 -49.0(3) 8_455 . . . ?
Cs1 C15 C16 C11 133.0(3) 8_455 . . . ?
Cs2 V1 O2 Cs1X -28.1(3) 8_556 . . . ?
Cs2 V1 O2 Cs1X -124.2(3) 7_556 . . . ?
Cs2 V1 O2 Cs1 -36.51(12) 8_556 . . . ?
Cs2 V1 O2 Cs1 -132.60(6) 7_556 . . . ?
Cs2 V1 O2 C7 124.9(3) 8_556 . . . ?
Cs2 V1 O2 C7 28.8(4) 7_556 . . . ?
Cs2 V1 O3 Cs1X 98.6(3) 8_556 . . . ?
Cs2 V1 O3 Cs1X 111.5(3) 7_556 . . . ?
Cs2 V1 O3 Cs1 106.67(14) 8_556 . . . ?
Cs2 V1 O3 Cs1 119.53(11) 7_556 . . . ?
Cs2 V1 O3 Cs2 12.85(17) 7_556 . . 8_556 ?
Cs2 V1 O4 Cs2 134.4(2) 8_556 . . 7_556 ?
Cs2 V1 O4 Cs2 -134.4(2) 7_556 . . 8_556 ?
Cs2 V2 O6 Cs1X 140.06(12) 7_556 . . 8_455 ?
Cs2 V2 O6 Cs1 137.94(8) 7_556 . . 8_455 ?
Cs2 V2 O7 Cs2 133.30(19) 7_556 . . . ?
Cs2 O8 C16 Cs1X -95.2(2) . . . 8_455 ?
Cs2 O8 C16 Cs1 -98.71(19) . . . 8_455 ?
Cs2 O8 C16 C11 136.0(3) . . . . ?
Cs2 O8 C16 C15 -42.0(5) . . . . ?
Cs2 O9 C15 Cs1X 100.4(2) . . . 8_455 ?
Cs2 O9 C15 Cs1 97.78(16) . . . 8_455 ?
Cs2 O9 C15 C14 -141.9(3) . . . . ?
Cs2 O9 C15 C16 38.1(4) . . . . ?
Cs2 O9 C17 Cs1X -106.2(3) . . . 8_455 ?
Cs2 N2 C9 O5 83.5(3) 7_556 . . . ?
Cs2 N2 C9 N3 -96.7(4) 7_556 . . . ?
Cs2 C3 C4 C5 -167.4(4) 3_545 . . . ?
Cs2 C4 C5 C6 -149.2(5) 3_545 . . . ?
V1 O2 C7 C2 -151.4(3) . . . . ?
V1 O2 C7 C6 29.7(5) . . . . ?
V1 O5 C9 N2 -12.8(5) . . . . ?
V1 O5 C9 N3 167.4(3) . . . . ?
V1 N1 N2 Cs2 -77.39(16) . . . 7_556 ?
V1 N1 N2 V2 -163.40(19) . . . . ?
V1 N1 N2 C9 13.7(4) . . . . ?
V1 N1 C8 C6 -7.2(6) . . . . ?
V2 O8 C16 Cs1X 107.7(4) . . . 8_455 ?
V2 O8 C16 Cs1 104.1(4) . . . 8_455 ?
V2 O8 C16 C11 -21.2(6) . . . . ?
V2 O8 C16 C15 160.9(3) . . . . ?
V2 N2 C9 O5 175.5(3) . . . . ?
V2 N2 C9 N3 -4.7(5) . . . . ?
V2 N4 C10 C11 -0.1(6) . . . . ?
O1 C2 C3 Cs2 -38.0(10) . . . 3_545 ?
O1 C2 C3 C4 -179.7(4) . . . . ?
O1 C2 C7 O2 1.8(5) . . . . ?
O1 C2 C7 C6 -179.2(3) . . . . ?
O2 V1 O3 Cs1X -24.8(3) . . . . ?
O2 V1 O3 Cs1 -16.73(14) . . . . ?
O2 V1 O3 Cs2 -123.40(11) . . . 8_556 ?
O2 V1 O4 Cs2 116.57(11) . . . 8_556 ?
O2 V1 O4 Cs2 -109.00(16) . . . 7_556 ?
O3 V1 O2 Cs1X 23.9(3) . . . . ?
O3 V1 O2 Cs1 15.49(14) . . . . ?
O3 V1 O2 C7 176.9(3) . . . . ?
O3 V1 O4 Cs2 147.83(16) . . . 7_556 ?
O3 V1 O4 Cs2 13.40(15) . . . 8_556 ?
O4 V1 O2 Cs1X -87.0(3) . . . . ?
O4 V1 O2 Cs1 -95.40(13) . . . . ?
O4 V1 O2 C7 66.0(4) . . . . ?
O4 V1 O3 Cs1X 85.0(3) . . . . ?
O4 V1 O3 Cs1 93.08(16) . . . . ?
O4 V1 O3 Cs2 -13.59(16) . . . 8_556 ?
O5 V1 O2 Cs1X 126.5(3) . . . . ?
O5 V1 O2 Cs1 118.07(18) . . . . ?
O5 V1 O2 C7 -80.5(4) . . . . ?
O5 V1 O3 Cs1X -170.7(3) . . . . ?
O5 V1 O3 Cs1 -162.64(13) . . . . ?
O5 V1 O3 Cs2 90.69(11) . . . 8_556 ?
O5 V1 O4 Cs2 52.02(19) . . . 7_556 ?
O5 V1 O4 Cs2 -82.41(11) . . . 8_556 ?
O6 V2 O7 Cs2 135.77(14) . . . 7_556 ?
O6 V2 O7 Cs2 -90.93(14) . . . . ?
O7 V2 O6 Cs1X 99.63(17) . . . 8_455 ?
O7 V2 O6 Cs1 97.51(15) . . . 8_455 ?
O8 V2 O6 Cs1X -2.61(18) . . . 8_455 ?
O8 V2 O6 Cs1 -4.73(16) . . . 8_455 ?
O8 V2 O7 Cs2 12.98(15) . . . . ?
O8 V2 O7 Cs2 -120.33(14) . . . 7_556 ?
O9 C15 C16 Cs1X 48.6(3) . . . 8_455 ?
O9 C15 C16 Cs1 48.1(3) . . . 8_455 ?
O9 C15 C16 O8 -0.9(5) . . . . ?
O9 C15 C16 C11 -179.0(4) . . . . ?
N1 V1 O2 Cs1X 176.8(3) . . . . ?
N1 V1 O2 Cs1 168.39(12) . . . . ?
N1 V1 O2 C7 -30.2(3) . . . . ?
N1 V1 O3 Cs1X -113.2(3) . . . . ?
N1 V1 O3 Cs1 -105.1(3) . . . . ?
N1 V1 O3 Cs2 148.2(2) . . . 8_556 ?
N1 V1 O4 Cs2 -23.97(19) . . . 7_556 ?
N1 V1 O4 Cs2 -158.40(10) . . . 8_556 ?
N1 N2 C9 O5 -1.9(5) . . . . ?
N1 N2 C9 N3 177.9(3) . . . . ?
N2 V2 O6 Cs1X -163.86(16) . . . 8_455 ?
N2 V2 O6 Cs1 -165.98(13) . . . 8_455 ?
N2 V2 O7 Cs2 171.23(12) . . . . ?
N2 V2 O7 Cs2 37.93(15) . . . 7_556 ?
N2 N1 C8 C6 -179.9(3) . . . . ?
N3 N4 C10 C11 179.3(3) . . . . ?
N4 V2 O6 Cs1X -91.28(18) . . . 8_455 ?
N4 V2 O6 Cs1 -93.40(16) . . . 8_455 ?
N4 V2 O7 Cs2 -33.0(2) . . . 7_556 ?
N4 V2 O7 Cs2 100.33(15) . . . . ?
N4 N3 C9 O5 179.0(3) . . . . ?
N4 N3 C9 N2 -0.8(5) . . . . ?
N4 C10 C11 C12 -173.2(4) . . . . ?
N4 C10 C11 C16 7.2(6) . . . . ?
C1 O1 C2 C3 -6.1(6) . . . . ?
C1 O1 C2 C7 172.9(4) . . . . ?
C2 O1 C1 Cs1 177.6(4) . . . . ?
C2 C3 C4 Cs2 166.6(4) . . . 3_545 ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C3 C2 C7 O2 -179.1(4) . . . . ?
C3 C2 C7 C6 -0.1(6) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C4 C5 C6 C7 2.0(6) . . . . ?
C4 C5 C6 C8 -176.0(4) . . . . ?
C5 C6 C7 O2 177.4(3) . . . . ?
C5 C6 C7 C2 -1.5(5) . . . . ?
C5 C6 C8 N1 173.5(4) . . . . ?
C7 C2 C3 Cs2 143.0(6) . . . 3_545 ?
C7 C2 C3 C4 1.3(6) . . . . ?
C7 C6 C8 N1 -4.4(6) . . . . ?
C8 N1 N2 Cs2 96.4(3) . . . 7_556 ?
C8 N1 N2 V2 10.4(5) . . . . ?
C8 N1 N2 C9 -172.6(3) . . . . ?
C8 C6 C7 O2 -4.7(6) . . . . ?
C8 C6 C7 C2 176.4(4) . . . . ?
C9 N3 N4 V2 5.7(4) . . . . ?
C9 N3 N4 C10 -173.9(3) . . . . ?
C10 C11 C12 C13 179.7(4) . . . . ?
C10 C11 C16 Cs1X -84.7(5) . . . 8_455 ?
C10 C11 C16 Cs1 -78.6(5) . . . 8_455 ?
C10 C11 C16 O8 1.7(6) . . . . ?
C10 C11 C16 C15 179.6(4) . . . . ?
C11 C12 C13 C14 0.4(7) . . . . ?
C12 C11 C16 Cs1X 95.6(5) . . . 8_455 ?
C12 C11 C16 Cs1 101.7(4) . . . 8_455 ?
C12 C11 C16 O8 -178.0(4) . . . . ?
C12 C11 C16 C15 0.0(6) . . . . ?
C12 C13 C14 C15 0.6(7) . . . . ?
C13 C14 C15 Cs1X -108.2(5) . . . 8_455 ?
C13 C14 C15 Cs1 -105.9(5) . . . 8_455 ?
C13 C14 C15 O9 178.7(4) . . . . ?
C13 C14 C15 C16 -1.3(6) . . . . ?
C14 C15 C16 Cs1X -131.4(4) . . . 8_455 ?
C14 C15 C16 Cs1 -131.9(4) . . . 8_455 ?
C14 C15 C16 O8 179.0(4) . . . . ?
C14 C15 C16 C11 1.0(6) . . . . ?
C15 O9 C17 Cs1X 109.3(4) . . . 8_455 ?
C16 C11 C12 C13 -0.7(6) . . . . ?
C17 O9 C15 Cs1X -112.9(4) . . . 8_455 ?
C17 O9 C15 Cs1 -115.5(4) . . . 8_455 ?
C17 O9 C15 C14 4.8(6) . . . . ?
C17 O9 C15 C16 -175.2(4) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.9181 -0.8485 0.5130 -0.0778 -0.6237 0.7778
-10.0414 1.8623 1.5403 -0.1022 -0.8053 0.5840
-0.7106 10.1728 3.8758 -0.0939 -0.6984 -0.7095
-1.1984 0.0281 -11.4243 0.8522 -0.2011 0.4831
-6.8232 -8.0982 4.0417 -0.4754 0.1172 0.8719
6.2587 7.8077 -6.8816 0.6808 -0.1655 -0.7135
1.2293 0.0086 11.4062 -0.8500 0.2005 -0.4870
-9.6731 0.3290 9.1607 -0.7011 -0.5985 0.3876
9.6160 -0.4702 -9.2681 0.7063 0.6030 -0.3709
10.4270 0.0825 -2.9311 0.2449 0.6862 -0.6849
6.6873 -7.7664 -6.1611 0.3254 0.9259 0.1920
6.9846 6.7439 1.6988 0.0201 0.0441 -0.9988
-1.4722 -10.3411 3.1218 -0.4378 0.6300 0.6415
7.3669 0.2578 5.2769 -0.3726 0.5461 -0.7503
