#------------------------------------------------------------------------------
#$Date: 2022-06-30 01:40:34 +0300 (Thu, 30 Jun 2022) $
#$Revision: 276412 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/51/7245112.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_7245112
loop_
_publ_author_name
'Shimizu, Yuta'
'Takeda, Takashi'
'Hoshino, Norihisa'
'Akutagawa, Tomoyuki'
_publ_section_title
;
 Tetranitro- and Tetraamino- dibenzo[18]crown-6-ether Derivatives:
 Complexes for Alkali Metal Ions, Redox Potentials, Crystal Structures,
 Molecular Sorption, and Proton Conducting Behaviors.
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00582D
_journal_year                    2022
_chemical_formula_moiety         'C20 H20 Cs I N4 O14'
_chemical_formula_sum            'C20 H20 Cs I N4 O14'
_chemical_formula_weight         800.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-04-26 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.2000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.1532
_cell_length_b                   17.8073
_cell_length_c                   16.9471
_cell_measurement_reflns_used    21833
_cell_measurement_temperature    296
_cell_measurement_theta_max      68.27
_cell_measurement_theta_min      3.67
_cell_volume                     2665.638
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1501
_diffrn_reflns_av_unetI/netI     0.1141
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28791
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        68.250
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         3.670
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.621
_exptl_absorpt_correction_T_max  0.127
_exptl_absorpt_correction_T_min  0.034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.65
_refine_diff_density_min         -1.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4823
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                3968
_reflns_number_total             4823
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d2ce00582d2.cif
_cod_data_source_block           210218
_cod_original_cell_volume        2665.6320
_cod_database_code               7245112
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.55766(5) 0.03517(2) 0.27815(3) 0.02337(17) Uani 1 1 d . . .
I1 I 0.79590(5) 0.18834(3) 0.41479(3) 0.02705(18) Uani 1 1 d . . .
O1 O 0.3640(5) 0.1449(3) 0.1349(3) 0.0219(11) Uani 1 1 d . . .
O2 O 0.4038(5) -0.0065(3) 0.0871(3) 0.0250(11) Uani 1 1 d . . .
O3 O 0.4192(5) -0.1214(3) 0.2070(3) 0.0230(11) Uani 1 1 d . . .
O4 O 0.3592(6) -0.0946(3) 0.3430(3) 0.0228(11) Uani 1 1 d . . .
O5 O 0.3352(5) 0.0568(3) 0.3956(3) 0.0232(11) Uani 1 1 d . . .
O6 O 0.3401(5) 0.1760(3) 0.2802(3) 0.0234(11) Uani 1 1 d . . .
O7 O 0.6170(6) 0.4445(3) 0.1252(3) 0.0346(13) Uani 1 1 d . . .
O8 O 0.7249(6) 0.3472(3) 0.0868(3) 0.0318(13) Uani 1 1 d . . .
O9 O 0.5474(7) 0.4417(3) 0.3323(4) 0.0417(15) Uani 1 1 d . . .
O10 O 0.7456(6) 0.4237(3) 0.2884(3) 0.0363(14) Uani 1 1 d . . .
O11 O 0.5807(6) -0.4079(3) 0.2435(3) 0.0326(13) Uani 1 1 d . . .
O12 O 0.7615(5) -0.3739(3) 0.3490(3) 0.0319(13) Uani 1 1 d . . .
O13 O 0.5228(6) -0.4107(3) 0.4224(3) 0.0291(12) Uani 1 1 d . . .
O14 O 0.5105(6) -0.3269(3) 0.5128(3) 0.0345(14) Uani 1 1 d . . .
N1 N 0.6406(6) 0.3764(4) 0.1230(4) 0.0254(14) Uani 1 1 d . . .
N2 N 0.6172(7) 0.4088(4) 0.2910(4) 0.0291(15) Uani 1 1 d . . .
N3 N 0.6345(7) -0.3661(3) 0.3015(4) 0.0261(15) Uani 1 1 d . . .
N4 N 0.5146(6) -0.3451(4) 0.4436(4) 0.0232(14) Uani 1 1 d . . .
C1 C 0.3820(8) 0.1239(4) 0.0553(5) 0.0271(17) Uani 1 1 d . . .
H1A H 0.4887 0.1218 0.0569 0.033 Uiso 1 1 calc R . .
H1B H 0.3335 0.1608 0.0147 0.033 Uiso 1 1 calc R . .
C2 C 0.3104(8) 0.0480(4) 0.0331(5) 0.0249(17) Uani 1 1 d . . .
H2A H 0.2085 0.0476 0.0400 0.030 Uiso 1 1 calc R . .
H2B H 0.3052 0.0362 -0.0234 0.030 Uiso 1 1 calc R . .
C3 C 0.3333(9) -0.0793(4) 0.0704(5) 0.0262(17) Uani 1 1 d . . .
H3A H 0.3204 -0.0922 0.0134 0.031 Uiso 1 1 calc R . .
H3B H 0.2342 -0.0783 0.0810 0.031 Uiso 1 1 calc R . .
C4 C 0.4289(8) -0.1362(4) 0.1230(5) 0.0247(17) Uani 1 1 d . . .
H4A H 0.3925 -0.1863 0.1059 0.030 Uiso 1 1 calc R . .
H4B H 0.5329 -0.1320 0.1198 0.030 Uiso 1 1 calc R . .
C5 C 0.4551(8) -0.1773(4) 0.2622(5) 0.0223(16) Uani 1 1 d . . .
C6 C 0.5244(8) -0.2456(4) 0.2514(5) 0.0215(16) Uani 1 1 d . . .
H6 H 0.5534 -0.2549 0.2036 0.026 Uiso 1 1 calc R . .
C7 C 0.5486(8) -0.2984(4) 0.3130(5) 0.0205(15) Uani 1 1 d . . .
C8 C 0.5041(8) -0.2861(4) 0.3839(5) 0.0225(16) Uani 1 1 d . . .
C9 C 0.4395(8) -0.2188(4) 0.3971(5) 0.0254(17) Uani 1 1 d . . .
H9 H 0.4111 -0.2104 0.4452 0.030 Uiso 1 1 calc R . .
C10 C 0.4175(8) -0.1633(4) 0.3366(5) 0.0254(17) Uani 1 1 d . . .
C11 C 0.3265(9) -0.0758(4) 0.4194(5) 0.0271(18) Uani 1 1 d . . .
H11A H 0.4199 -0.0705 0.4622 0.032 Uiso 1 1 calc R . .
H11B H 0.2665 -0.1152 0.4350 0.032 Uiso 1 1 calc R . .
C12 C 0.2397(9) -0.0025(4) 0.4074(5) 0.0270(18) Uani 1 1 d . . .
H12A H 0.1531 -0.0063 0.3602 0.032 Uiso 1 1 calc R . .
H12B H 0.2030 0.0079 0.4550 0.032 Uiso 1 1 calc R . .
C13 C 0.2564(8) 0.1266(4) 0.3912(5) 0.0230(16) Uani 1 1 d . . .
H13A H 0.2416 0.1386 0.4444 0.028 Uiso 1 1 calc R . .
H13B H 0.1576 0.1223 0.3527 0.028 Uiso 1 1 calc R . .
C14 C 0.3434(8) 0.1874(4) 0.3650(4) 0.0232(17) Uani 1 1 d . . .
H14A H 0.2993 0.2357 0.3717 0.028 Uiso 1 1 calc R . .
H14B H 0.4472 0.1869 0.3984 0.028 Uiso 1 1 calc R . .
C15 C 0.4085(8) 0.2287(4) 0.2450(5) 0.0241(17) Uani 1 1 d . . .
C16 C 0.4655(8) 0.2955(4) 0.2823(5) 0.0219(16) Uani 1 1 d . . .
H16 H 0.4519 0.3076 0.3332 0.026 Uiso 1 1 calc R . .
C17 C 0.5423(8) 0.3439(4) 0.2442(5) 0.0218(16) Uani 1 1 d . . .
C18 C 0.5614(7) 0.3258(4) 0.1672(4) 0.0189(15) Uani 1 1 d . . .
C19 C 0.5028(8) 0.2603(4) 0.1285(5) 0.0237(17) Uani 1 1 d . . .
H19 H 0.5158 0.2488 0.0772 0.028 Uiso 1 1 calc R . .
C20 C 0.4238(8) 0.2114(4) 0.1664(5) 0.0237(16) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cs Cs -0.7457 7.9052
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.3257 6.8362
;
International Tables for Crystallography
(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
O10 Cs1 O3 60.54(13) 2_645 . ?
O10 Cs1 O6 158.48(14) 2_645 . ?
O3 Cs1 O6 120.31(12) . . ?
O10 Cs1 O5 145.74(14) 2_645 . ?
O3 Cs1 O5 94.91(12) . . ?
O6 Cs1 O5 53.51(12) . . ?
O10 Cs1 O1 111.69(13) 2_645 . ?
O3 Cs1 O1 99.17(12) . . ?
O6 Cs1 O1 47.21(12) . . ?
O5 Cs1 O1 94.61(12) . . ?
O10 Cs1 O2 68.41(13) 2_645 . ?
O3 Cs1 O2 52.84(12) . . ?
O6 Cs1 O2 94.65(12) . . ?
O5 Cs1 O2 117.54(12) . . ?
O1 Cs1 O2 52.20(12) . . ?
O10 Cs1 O4 95.52(14) 2_645 . ?
O3 Cs1 O4 46.39(12) . . ?
O6 Cs1 O4 98.41(12) . . ?
O5 Cs1 O4 52.10(12) . . ?
O1 Cs1 O4 115.41(12) . . ?
O2 Cs1 O4 92.25(12) . . ?
O10 Cs1 O7 49.48(13) 2_645 2_645 ?
O3 Cs1 O7 88.74(13) . 2_645 ?
O6 Cs1 O7 146.33(13) . 2_645 ?
O5 Cs1 O7 111.97(12) . 2_645 ?
O1 Cs1 O7 151.60(12) . 2_645 ?
O2 Cs1 O7 117.73(12) . 2_645 ?
O4 Cs1 O7 89.78(12) . 2_645 ?
O10 Cs1 O12 69.63(14) 2_645 2_655 ?
O3 Cs1 O12 112.68(12) . 2_655 ?
O6 Cs1 O12 92.32(12) . 2_655 ?
O5 Cs1 O12 144.59(12) . 2_655 ?
O1 Cs1 O12 60.55(12) . 2_655 ?
O2 Cs1 O12 68.85(12) . 2_655 ?
O4 Cs1 O12 159.03(12) . 2_655 ?
O7 Cs1 O12 91.19(12) 2_645 2_655 ?
O10 Cs1 O11 59.99(14) 2_645 2_655 ?
O3 Cs1 O11 120.00(12) . 2_655 ?
O6 Cs1 O11 111.94(12) . 2_655 ?
O5 Cs1 O11 141.48(12) . 2_655 ?
O1 Cs1 O11 95.22(12) . 2_655 ?
O2 Cs1 O11 97.66(12) . 2_655 ?
O4 Cs1 O11 147.01(12) . 2_655 ?
O7 Cs1 O11 57.79(12) 2_645 2_655 ?
O12 Cs1 O11 36.13(12) 2_655 2_655 ?
O10 Cs1 C15 140.56(16) 2_645 . ?
O3 Cs1 C15 131.93(15) . . ?
O6 Cs1 C15 21.09(13) . . ?
O5 Cs1 C15 73.41(14) . . ?
O1 Cs1 C15 38.70(14) . . ?
O2 Cs1 C15 90.87(15) . . ?
O4 Cs1 C15 119.34(14) . . ?
O7 Cs1 C15 139.17(15) 2_645 . ?
O12 Cs1 C15 71.66(14) 2_655 . ?
O11 Cs1 C15 91.99(14) 2_655 . ?
O10 Cs1 C20 120.32(15) 2_645 . ?
O3 Cs1 C20 120.37(15) . . ?
O6 Cs1 C20 38.75(14) . . ?
O5 Cs1 C20 92.10(14) . . ?
O1 Cs1 C20 21.20(14) . . ?
O2 Cs1 C20 71.72(15) . . ?
O4 Cs1 C20 128.77(14) . . ?
O7 Cs1 C20 141.06(14) 2_645 . ?
O12 Cs1 C20 55.30(13) 2_655 . ?
O11 Cs1 C20 84.15(14) 2_655 . ?
C15 Cs1 C20 21.96(16) . . ?
C20 O1 C1 117.4(5) . . ?
C20 O1 Cs1 98.4(4) . . ?
C1 O1 Cs1 111.5(4) . . ?
C3 O2 C2 108.6(5) . . ?
C3 O2 Cs1 117.0(4) . . ?
C2 O2 Cs1 120.3(4) . . ?
C5 O3 C4 118.3(5) . . ?
C5 O3 Cs1 112.7(4) . . ?
C4 O3 Cs1 113.9(4) . . ?
C10 O4 C11 117.5(6) . . ?
C10 O4 Cs1 110.1(4) . . ?
C11 O4 Cs1 113.5(4) . . ?
C12 O5 C13 109.5(5) . . ?
C12 O5 Cs1 120.7(4) . . ?
C13 O5 Cs1 117.6(4) . . ?
C15 O6 C14 116.8(6) . . ?
C15 O6 Cs1 100.2(4) . . ?
C14 O6 Cs1 105.6(4) . . ?
N1 O7 Cs1 110.0(4) . 2_655 ?
N2 O10 Cs1 144.6(5) . 2_655 ?
N3 O11 Cs1 93.8(4) . 2_645 ?
N3 O12 Cs1 99.7(4) . 2_645 ?
O8 N1 O7 125.0(6) . . ?
O8 N1 C18 116.9(6) . . ?
O7 N1 C18 118.2(6) . . ?
O10 N2 O9 125.1(7) . . ?
O10 N2 C17 118.1(6) . . ?
O9 N2 C17 116.8(6) . . ?
O12 N3 O11 124.4(6) . . ?
O12 N3 C7 116.5(6) . . ?
O11 N3 C7 118.9(6) . . ?
O14 N4 O13 123.3(6) . . ?
O14 N4 C8 117.7(6) . . ?
O13 N4 C8 118.9(6) . . ?
O1 C1 C2 108.4(6) . . ?
O1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
O1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
O2 C2 C1 107.3(6) . . ?
O2 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
O2 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
O2 C3 C4 109.6(6) . . ?
O2 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
O2 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
O3 C4 C3 106.5(6) . . ?
O3 C4 H4A 110.4 . . ?
C3 C4 H4A 110.4 . . ?
O3 C4 H4B 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
O3 C5 C6 125.8(6) . . ?
O3 C5 C10 114.7(6) . . ?
C6 C5 C10 119.5(7) . . ?
O3 C5 Cs1 48.7(3) . . ?
C6 C5 Cs1 137.9(5) . . ?
C10 C5 Cs1 83.0(4) . . ?
C7 C6 C5 118.6(6) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C8 C7 C6 121.6(7) . . ?
C8 C7 N3 122.0(7) . . ?
C6 C7 N3 116.2(6) . . ?
C7 C8 C9 120.9(7) . . ?
C7 C8 N4 120.8(6) . . ?
C9 C8 N4 118.1(6) . . ?
C10 C9 C8 118.6(7) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
O4 C10 C9 124.3(7) . . ?
O4 C10 C5 115.2(7) . . ?
C9 C10 C5 120.6(7) . . ?
O4 C11 C12 107.7(6) . . ?
O4 C11 H11A 110.2 . . ?
C12 C11 H11A 110.2 . . ?
O4 C11 H11B 110.2 . . ?
C12 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
O5 C12 C11 109.9(6) . . ?
O5 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
O5 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
O5 C13 C14 110.4(6) . . ?
O5 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
O5 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
O6 C14 C13 108.9(6) . . ?
O6 C14 Cs1 53.2(3) . . ?
C13 C14 Cs1 88.2(4) . . ?
O6 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
Cs1 C14 H14A 159.6 . . ?
O6 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
Cs1 C14 H14B 72.4 . . ?
H14A C14 H14B 108.3 . . ?
O6 C15 C16 124.0(7) . . ?
O6 C15 C20 115.9(7) . . ?
C16 C15 C20 120.1(7) . . ?
O6 C15 Cs1 58.7(3) . . ?
C16 C15 Cs1 130.7(5) . . ?
C20 C15 Cs1 79.4(4) . . ?
C17 C16 C15 120.2(7) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.7(7) . . ?
C16 C17 N2 117.7(7) . . ?
C18 C17 N2 122.1(6) . . ?
C19 C18 C17 120.8(6) . . ?
C19 C18 N1 117.2(6) . . ?
C17 C18 N1 122.0(6) . . ?
C20 C19 C18 119.6(7) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
O1 C20 C19 124.7(7) . . ?
O1 C20 C15 115.7(6) . . ?
C19 C20 C15 119.5(7) . . ?
O1 C20 Cs1 60.4(3) . . ?
C19 C20 Cs1 128.6(4) . . ?
C15 C20 Cs1 78.7(4) . . ?
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
Cs1 O10 3.086(5) 2_645 ?
Cs1 O3 3.167(5) . ?
Cs1 O6 3.208(5) . ?
Cs1 O5 3.222(5) . ?
Cs1 O1 3.255(5) . ?
Cs1 O2 3.260(5) . ?
Cs1 O4 3.301(5) . ?
Cs1 O7 3.406(6) 2_645 ?
Cs1 O12 3.447(5) 2_655 ?
Cs1 O11 3.571(5) 2_655 ?
Cs1 C15 3.696(7) . ?
Cs1 C20 3.704(7) . ?
O1 C20 1.354(8) . ?
O1 C1 1.451(8) . ?
O2 C3 1.443(8) . ?
O2 C2 1.449(8) . ?
O3 C5 1.346(8) . ?
O3 C4 1.474(8) . ?
O4 C10 1.351(8) . ?
O4 C11 1.441(8) . ?
O5 C12 1.417(8) . ?
O5 C13 1.430(8) . ?
O6 C15 1.351(8) . ?
O6 C14 1.444(8) . ?
O7 N1 1.234(7) . ?
O7 Cs1 3.406(6) 2_655 ?
O8 N1 1.221(7) . ?
O9 N2 1.215(8) . ?
O10 N2 1.217(8) . ?
O10 Cs1 3.086(5) 2_655 ?
O11 N3 1.228(8) . ?
O11 Cs1 3.571(5) 2_645 ?
O12 N3 1.236(8) . ?
O12 Cs1 3.447(5) 2_645 ?
O13 N4 1.230(7) . ?
O14 N4 1.227(7) . ?
N1 C18 1.478(8) . ?
N2 C17 1.466(9) . ?
N3 C7 1.480(9) . ?
N4 C8 1.443(9) . ?
C1 C2 1.506(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.475(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.406(9) . ?
C5 C10 1.413(10) . ?
C6 C7 1.379(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(10) . ?
C8 C9 1.381(10) . ?
C9 C10 1.400(10) . ?
C9 H9 0.9300 . ?
C11 C12 1.515(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.479(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.382(10) . ?
C15 C20 1.409(10) . ?
C16 C17 1.376(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.400(10) . ?
C18 C19 1.376(10) . ?
C19 C20 1.392(10) . ?
C19 H19 0.9300 . ?
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
O10 Cs1 O1 C20 -118.5(4) 2_645 . . . ?
O3 Cs1 O1 C20 179.7(4) . . . . ?
O6 Cs1 O1 C20 56.5(4) . . . . ?
O5 Cs1 O1 C20 83.9(4) . . . . ?
O2 Cs1 O1 C20 -154.4(4) . . . . ?
O4 Cs1 O1 C20 133.8(4) . . . . ?
O7 Cs1 O1 C20 -75.8(4) 2_645 . . . ?
O12 Cs1 O1 C20 -69.4(4) 2_655 . . . ?
O11 Cs1 O1 C20 -58.8(4) 2_655 . . . ?
C15 Cs1 O1 C20 27.9(4) . . . . ?
O10 Cs1 O1 C1 5.4(4) 2_645 . . . ?
O3 Cs1 O1 C1 -56.4(4) . . . . ?
O6 Cs1 O1 C1 -179.6(4) . . . . ?
O5 Cs1 O1 C1 -152.2(4) . . . . ?
O2 Cs1 O1 C1 -30.5(4) . . . . ?
O4 Cs1 O1 C1 -102.3(4) . . . . ?
O7 Cs1 O1 C1 48.1(5) 2_645 . . . ?
O12 Cs1 O1 C1 54.5(4) 2_655 . . . ?
O11 Cs1 O1 C1 65.1(4) 2_655 . . . ?
C15 Cs1 O1 C1 151.8(5) . . . . ?
C20 Cs1 O1 C1 123.9(6) . . . . ?
O10 Cs1 O2 C3 75.4(5) 2_645 . . . ?
O3 Cs1 O2 C3 6.7(4) . . . . ?
O6 Cs1 O2 C3 -118.3(4) . . . . ?
O5 Cs1 O2 C3 -67.4(5) . . . . ?
O1 Cs1 O2 C3 -140.5(5) . . . . ?
O4 Cs1 O2 C3 -19.6(4) . . . . ?
O7 Cs1 O2 C3 71.3(5) 2_645 . . . ?
O12 Cs1 O2 C3 151.0(5) 2_655 . . . ?
O11 Cs1 O2 C3 128.8(4) 2_655 . . . ?
C15 Cs1 O2 C3 -139.1(4) . . . . ?
C20 Cs1 O2 C3 -150.0(5) . . . . ?
O10 Cs1 O2 C2 -149.3(5) 2_645 . . . ?
O3 Cs1 O2 C2 142.1(5) . . . . ?
O6 Cs1 O2 C2 17.1(4) . . . . ?
O5 Cs1 O2 C2 68.0(5) . . . . ?
O1 Cs1 O2 C2 -5.2(4) . . . . ?
O4 Cs1 O2 C2 115.7(4) . . . . ?
O7 Cs1 O2 C2 -153.4(4) 2_645 . . . ?
O12 Cs1 O2 C2 -73.6(4) 2_655 . . . ?
O11 Cs1 O2 C2 -95.8(4) 2_655 . . . ?
C15 Cs1 O2 C2 -3.7(4) . . . . ?
C20 Cs1 O2 C2 -14.6(4) . . . . ?
O10 Cs1 O3 C5 83.4(4) 2_645 . . . ?
O6 Cs1 O3 C5 -121.4(4) . . . . ?
O5 Cs1 O3 C5 -71.3(4) . . . . ?
O1 Cs1 O3 C5 -166.8(4) . . . . ?
O2 Cs1 O3 C5 167.6(5) . . . . ?
O4 Cs1 O3 C5 -50.2(4) . . . . ?
O7 Cs1 O3 C5 40.7(4) 2_645 . . . ?
O12 Cs1 O3 C5 131.4(4) 2_655 . . . ?
O11 Cs1 O3 C5 91.7(4) 2_655 . . . ?
C15 Cs1 O3 C5 -143.3(4) . . . . ?
C20 Cs1 O3 C5 -166.6(4) . . . . ?
O10 Cs1 O3 C4 -54.9(4) 2_645 . . . ?
O6 Cs1 O3 C4 100.2(4) . . . . ?
O5 Cs1 O3 C4 150.4(4) . . . . ?
O1 Cs1 O3 C4 54.9(4) . . . . ?
O2 Cs1 O3 C4 29.2(4) . . . . ?
O4 Cs1 O3 C4 171.4(5) . . . . ?
O7 Cs1 O3 C4 -97.7(4) 2_645 . . . ?
O12 Cs1 O3 C4 -6.9(4) 2_655 . . . ?
O11 Cs1 O3 C4 -46.6(4) 2_655 . . . ?
C15 Cs1 O3 C4 78.3(4) . . . . ?
C20 Cs1 O3 C4 55.0(4) . . . . ?
O10 Cs1 O4 C10 7.7(4) 2_645 . . . ?
O3 Cs1 O4 C10 46.9(4) . . . . ?
O6 Cs1 O4 C10 171.3(4) . . . . ?
O5 Cs1 O4 C10 -160.0(5) . . . . ?
O1 Cs1 O4 C10 124.9(4) . . . . ?
O2 Cs1 O4 C10 76.2(4) . . . . ?
O7 Cs1 O4 C10 -41.5(4) 2_645 . . . ?
O12 Cs1 O4 C10 51.2(6) 2_655 . . . ?
O11 Cs1 O4 C10 -31.6(5) 2_655 . . . ?
C15 Cs1 O4 C10 168.5(4) . . . . ?
C20 Cs1 O4 C10 144.4(4) . . . . ?
O10 Cs1 O4 C11 141.8(5) 2_645 . . . ?
O3 Cs1 O4 C11 -179.0(5) . . . . ?
O6 Cs1 O4 C11 -54.7(5) . . . . ?
O5 Cs1 O4 C11 -25.9(4) . . . . ?
O1 Cs1 O4 C11 -101.1(4) . . . . ?
O2 Cs1 O4 C11 -149.7(4) . . . . ?
O7 Cs1 O4 C11 92.5(5) 2_645 . . . ?
O12 Cs1 O4 C11 -174.7(4) 2_655 . . . ?
O11 Cs1 O4 C11 102.5(5) 2_655 . . . ?
C15 Cs1 O4 C11 -57.4(5) . . . . ?
C20 Cs1 O4 C11 -81.5(5) . . . . ?
O10 Cs1 O5 C12 -32.2(6) 2_645 . . . ?
O3 Cs1 O5 C12 9.1(5) . . . . ?
O6 Cs1 O5 C12 133.7(5) . . . . ?
O1 Cs1 O5 C12 108.8(5) . . . . ?
O2 Cs1 O5 C12 59.4(5) . . . . ?
O4 Cs1 O5 C12 -10.1(5) . . . . ?
O7 Cs1 O5 C12 -81.5(5) 2_645 . . . ?
O12 Cs1 O5 C12 151.2(5) 2_655 . . . ?
O11 Cs1 O5 C12 -146.9(5) 2_655 . . . ?
C15 Cs1 O5 C12 141.5(5) . . . . ?
C20 Cs1 O5 C12 129.9(5) . . . . ?
O10 Cs1 O5 C13 -170.7(4) 2_645 . . . ?
O3 Cs1 O5 C13 -129.4(5) . . . . ?
O6 Cs1 O5 C13 -4.9(4) . . . . ?
O1 Cs1 O5 C13 -29.8(5) . . . . ?
O2 Cs1 O5 C13 -79.1(5) . . . . ?
O4 Cs1 O5 C13 -148.6(5) . . . . ?
O7 Cs1 O5 C13 140.0(5) 2_645 . . . ?
O12 Cs1 O5 C13 12.7(6) 2_655 . . . ?
O11 Cs1 O5 C13 74.6(5) 2_655 . . . ?
C15 Cs1 O5 C13 3.0(5) . . . . ?
C20 Cs1 O5 C13 -8.7(5) . . . . ?
O10 Cs1 O6 C15 -43.5(6) 2_645 . . . ?
O3 Cs1 O6 C15 -129.4(4) . . . . ?
O5 Cs1 O6 C15 158.6(5) . . . . ?
O1 Cs1 O6 C15 -56.3(4) . . . . ?
O2 Cs1 O6 C15 -80.3(4) . . . . ?
O4 Cs1 O6 C15 -173.3(4) . . . . ?
O7 Cs1 O6 C15 84.3(5) 2_645 . . . ?
O12 Cs1 O6 C15 -11.4(4) 2_655 . . . ?
O11 Cs1 O6 C15 19.9(4) 2_655 . . . ?
C20 Cs1 O6 C15 -27.5(4) . . . . ?
O10 Cs1 O6 C14 -165.2(4) 2_645 . . . ?
O3 Cs1 O6 C14 108.8(4) . . . . ?
O5 Cs1 O6 C14 36.8(4) . . . . ?
O1 Cs1 O6 C14 -178.0(4) . . . . ?
O2 Cs1 O6 C14 157.9(4) . . . . ?
O4 Cs1 O6 C14 65.0(4) . . . . ?
O7 Cs1 O6 C14 -37.4(5) 2_645 . . . ?
O12 Cs1 O6 C14 -133.1(4) 2_655 . . . ?
O11 Cs1 O6 C14 -101.9(4) 2_655 . . . ?
C15 Cs1 O6 C14 -121.7(6) . . . . ?
C20 Cs1 O6 C14 -149.2(5) . . . . ?
Cs1 O7 N1 O8 -63.8(8) 2_655 . . . ?
Cs1 O7 N1 C18 116.3(5) 2_655 . . . ?
Cs1 O10 N2 O9 -74.9(11) 2_655 . . . ?
Cs1 O10 N2 C17 108.3(8) 2_655 . . . ?
Cs1 O12 N3 O11 27.3(7) 2_645 . . . ?
Cs1 O12 N3 C7 -148.1(5) 2_645 . . . ?
Cs1 O11 N3 O12 -25.9(7) 2_645 . . . ?
Cs1 O11 N3 C7 149.4(5) 2_645 . . . ?
C20 O1 C1 C2 178.9(6) . . . . ?
Cs1 O1 C1 C2 66.5(6) . . . . ?
C3 O2 C2 C1 176.8(6) . . . . ?
Cs1 O2 C2 C1 38.1(7) . . . . ?
O1 C1 C2 O2 -69.6(7) . . . . ?
C2 O2 C3 C4 178.3(6) . . . . ?
Cs1 O2 C3 C4 -41.5(7) . . . . ?
C5 O3 C4 C3 159.4(6) . . . . ?
Cs1 O3 C4 C3 -64.7(6) . . . . ?
O2 C3 C4 O3 70.1(7) . . . . ?
C4 O3 C5 C6 10.7(10) . . . . ?
Cs1 O3 C5 C6 -125.7(6) . . . . ?
C4 O3 C5 C10 -169.2(6) . . . . ?
Cs1 O3 C5 C10 54.4(7) . . . . ?
C4 O3 C5 Cs1 136.4(6) . . . . ?
O10 Cs1 C5 O3 -85.9(4) 2_645 . . . ?
O6 Cs1 C5 O3 70.2(5) . . . . ?
O5 Cs1 C5 O3 109.3(4) . . . . ?
O1 Cs1 C5 O3 14.7(5) . . . . ?
O2 Cs1 C5 O3 -10.4(4) . . . . ?
O4 Cs1 C5 O3 111.5(5) . . . . ?
O7 Cs1 C5 O3 -137.5(4) 2_645 . . . ?
O12 Cs1 C5 O3 -56.6(5) 2_655 . . . ?
O11 Cs1 C5 O3 -98.9(4) 2_655 . . . ?
C15 Cs1 C5 O3 51.6(5) . . . . ?
C20 Cs1 C5 O3 17.5(5) . . . . ?
O10 Cs1 C5 C6 15.1(7) 2_645 . . . ?
O3 Cs1 C5 C6 101.0(9) . . . . ?
O6 Cs1 C5 C6 171.2(7) . . . . ?
O5 Cs1 C5 C6 -149.7(8) . . . . ?
O1 Cs1 C5 C6 115.7(7) . . . . ?
O2 Cs1 C5 C6 90.5(8) . . . . ?
O4 Cs1 C5 C6 -147.6(9) . . . . ?
O7 Cs1 C5 C6 -36.6(7) 2_645 . . . ?
O12 Cs1 C5 C6 44.3(8) 2_655 . . . ?
O11 Cs1 C5 C6 2.1(8) 2_655 . . . ?
C15 Cs1 C5 C6 152.5(7) . . . . ?
C20 Cs1 C5 C6 118.4(7) . . . . ?
O10 Cs1 C5 C10 142.2(5) 2_645 . . . ?
O3 Cs1 C5 C10 -131.9(7) . . . . ?
O6 Cs1 C5 C10 -61.7(5) . . . . ?
O5 Cs1 C5 C10 -22.6(4) . . . . ?
O1 Cs1 C5 C10 -117.2(4) . . . . ?
O2 Cs1 C5 C10 -142.4(5) . . . . ?
O4 Cs1 C5 C10 -20.5(4) . . . . ?
O7 Cs1 C5 C10 90.5(4) 2_645 . . . ?
O12 Cs1 C5 C10 171.4(4) 2_655 . . . ?
O11 Cs1 C5 C10 129.2(4) 2_655 . . . ?
C15 Cs1 C5 C10 -80.3(5) . . . . ?
C20 Cs1 C5 C10 -114.4(4) . . . . ?
O3 C5 C6 C7 -177.6(6) . . . . ?
C10 C5 C6 C7 2.4(10) . . . . ?
Cs1 C5 C6 C7 117.0(7) . . . . ?
C5 C6 C7 C8 1.1(11) . . . . ?
C5 C6 C7 N3 -174.5(6) . . . . ?
O12 N3 C7 C8 -62.9(9) . . . . ?
O11 N3 C7 C8 121.4(8) . . . . ?
O12 N3 C7 C6 112.7(7) . . . . ?
O11 N3 C7 C6 -63.0(8) . . . . ?
C6 C7 C8 C9 -2.8(11) . . . . ?
N3 C7 C8 C9 172.5(7) . . . . ?
C6 C7 C8 N4 172.9(6) . . . . ?
N3 C7 C8 N4 -11.7(10) . . . . ?
O14 N4 C8 C7 162.2(6) . . . . ?
O13 N4 C8 C7 -19.9(10) . . . . ?
O14 N4 C8 C9 -21.9(9) . . . . ?
O13 N4 C8 C9 156.0(6) . . . . ?
C7 C8 C9 C10 1.0(11) . . . . ?
N4 C8 C9 C10 -174.9(6) . . . . ?
C11 O4 C10 C9 4.0(10) . . . . ?
Cs1 O4 C10 C9 136.0(6) . . . . ?
C11 O4 C10 C5 -176.7(6) . . . . ?
Cs1 O4 C10 C5 -44.7(7) . . . . ?
C8 C9 C10 O4 -178.2(6) . . . . ?
C8 C9 C10 C5 2.5(11) . . . . ?
O3 C5 C10 O4 -3.6(9) . . . . ?
C6 C5 C10 O4 176.4(6) . . . . ?
Cs1 C5 C10 O4 34.4(5) . . . . ?
O3 C5 C10 C9 175.8(6) . . . . ?
C6 C5 C10 C9 -4.2(11) . . . . ?
Cs1 C5 C10 C9 -146.3(6) . . . . ?
C10 O4 C11 C12 -170.9(6) . . . . ?
Cs1 O4 C11 C12 58.6(6) . . . . ?
C13 O5 C12 C11 -175.2(6) . . . . ?
Cs1 O5 C12 C11 43.3(7) . . . . ?
O4 C11 C12 O5 -67.8(8) . . . . ?
C12 O5 C13 C14 -170.4(6) . . . . ?
Cs1 O5 C13 C14 -27.5(8) . . . . ?
C15 O6 C14 C13 177.0(6) . . . . ?
Cs1 O6 C14 C13 -72.7(5) . . . . ?
C15 O6 C14 Cs1 -110.4(6) . . . . ?
O5 C13 C14 O6 69.9(8) . . . . ?
O5 C13 C14 Cs1 20.0(6) . . . . ?
O10 Cs1 C14 O6 92.9(17) 2_645 . . . ?
O3 Cs1 C14 O6 -84.6(4) . . . . ?
O5 Cs1 C14 O6 -128.7(5) . . . . ?
O1 Cs1 C14 O6 1.6(3) . . . . ?
O2 Cs1 C14 O6 -24.2(4) . . . . ?
O4 Cs1 C14 O6 -116.3(4) . . . . ?
O7 Cs1 C14 O6 154.6(3) 2_645 . . . ?
O12 Cs1 C14 O6 49.5(4) 2_655 . . . ?
O11 Cs1 C14 O6 87.3(4) 2_655 . . . ?
C15 Cs1 C14 O6 30.8(3) . . . . ?
C20 Cs1 C14 O6 22.3(3) . . . . ?
O10 Cs1 C14 C13 -151.8(15) 2_645 . . . ?
O3 Cs1 C14 C13 30.8(5) . . . . ?
O6 Cs1 C14 C13 115.4(6) . . . . ?
O5 Cs1 C14 C13 -13.3(4) . . . . ?
O1 Cs1 C14 C13 116.9(5) . . . . ?
O2 Cs1 C14 C13 91.2(4) . . . . ?
O4 Cs1 C14 C13 -0.9(4) . . . . ?
O7 Cs1 C14 C13 -90.0(5) 2_645 . . . ?
O12 Cs1 C14 C13 164.9(4) 2_655 . . . ?
O11 Cs1 C14 C13 -157.4(4) 2_655 . . . ?
C15 Cs1 C14 C13 146.2(6) . . . . ?
C20 Cs1 C14 C13 137.6(5) . . . . ?
C14 O6 C15 C16 -7.3(10) . . . . ?
Cs1 O6 C15 C16 -120.7(6) . . . . ?
C14 O6 C15 C20 171.0(6) . . . . ?
Cs1 O6 C15 C20 57.6(6) . . . . ?
C14 O6 C15 Cs1 113.4(5) . . . . ?
O10 Cs1 C15 O6 156.6(4) 2_645 . . . ?
O3 Cs1 C15 O6 63.7(5) . . . . ?
O5 Cs1 C15 O6 -17.9(4) . . . . ?
O1 Cs1 C15 O6 102.5(5) . . . . ?
O2 Cs1 C15 O6 100.7(4) . . . . ?
O4 Cs1 C15 O6 7.6(5) . . . . ?
O7 Cs1 C15 O6 -122.5(4) 2_645 . . . ?
O12 Cs1 C15 O6 168.0(4) 2_655 . . . ?
O11 Cs1 C15 O6 -161.6(4) 2_655 . . . ?
C20 Cs1 C15 O6 129.4(7) . . . . ?
O10 Cs1 C15 C16 -93.6(7) 2_645 . . . ?
O3 Cs1 C15 C16 173.5(6) . . . . ?
O6 Cs1 C15 C16 109.8(8) . . . . ?
O5 Cs1 C15 C16 92.0(6) . . . . ?
O1 Cs1 C15 C16 -147.6(7) . . . . ?
O2 Cs1 C15 C16 -149.5(6) . . . . ?
O4 Cs1 C15 C16 117.5(6) . . . . ?
O7 Cs1 C15 C16 -12.6(7) 2_645 . . . ?
O12 Cs1 C15 C16 -82.1(6) 2_655 . . . ?
O11 Cs1 C15 C16 -51.8(6) 2_655 . . . ?
C20 Cs1 C15 C16 -120.7(8) . . . . ?
O10 Cs1 C15 C20 27.2(5) 2_645 . . . ?
O3 Cs1 C15 C20 -65.8(5) . . . . ?
O6 Cs1 C15 C20 -129.4(7) . . . . ?
O5 Cs1 C15 C20 -147.3(4) . . . . ?
O1 Cs1 C15 C20 -26.9(4) . . . . ?
O2 Cs1 C15 C20 -28.7(4) . . . . ?
O4 Cs1 C15 C20 -121.8(4) . . . . ?
O7 Cs1 C15 C20 108.1(4) 2_645 . . . ?
O12 Cs1 C15 C20 38.6(4) 2_655 . . . ?
O11 Cs1 C15 C20 69.0(4) 2_655 . . . ?
O6 C15 C16 C17 175.8(6) . . . . ?
C20 C15 C16 C17 -2.4(11) . . . . ?
Cs1 C15 C16 C17 100.1(8) . . . . ?
C15 C16 C17 C18 0.6(11) . . . . ?
C15 C16 C17 N2 -172.1(6) . . . . ?
O10 N2 C17 C16 135.0(7) . . . . ?
O9 N2 C17 C16 -42.1(9) . . . . ?
O10 N2 C17 C18 -37.6(10) . . . . ?
O9 N2 C17 C18 145.4(7) . . . . ?
C16 C17 C18 C19 0.7(11) . . . . ?
N2 C17 C18 C19 173.1(6) . . . . ?
C16 C17 C18 N1 178.9(6) . . . . ?
N2 C17 C18 N1 -8.7(10) . . . . ?
O8 N1 C18 C19 -42.0(9) . . . . ?
O7 N1 C18 C19 137.9(7) . . . . ?
O8 N1 C18 C17 139.7(7) . . . . ?
O7 N1 C18 C17 -40.4(9) . . . . ?
C17 C18 C19 C20 -0.1(10) . . . . ?
N1 C18 C19 C20 -178.4(6) . . . . ?
C1 O1 C20 C19 -1.0(10) . . . . ?
Cs1 O1 C20 C19 118.6(7) . . . . ?
C1 O1 C20 C15 -178.0(6) . . . . ?
Cs1 O1 C20 C15 -58.4(6) . . . . ?
C1 O1 C20 Cs1 -119.6(6) . . . . ?
C18 C19 C20 O1 -178.6(6) . . . . ?
C18 C19 C20 C15 -1.7(10) . . . . ?
C18 C19 C20 Cs1 -101.1(7) . . . . ?
O6 C15 C20 O1 1.8(9) . . . . ?
C16 C15 C20 O1 -179.8(6) . . . . ?
Cs1 C15 C20 O1 49.0(5) . . . . ?
O6 C15 C20 C19 -175.4(6) . . . . ?
C16 C15 C20 C19 3.0(11) . . . . ?
Cs1 C15 C20 C19 -128.2(6) . . . . ?
O6 C15 C20 Cs1 -47.2(5) . . . . ?
C16 C15 C20 Cs1 131.2(7) . . . . ?
O10 Cs1 C20 O1 71.1(4) 2_645 . . . ?
O3 Cs1 C20 O1 -0.4(4) . . . . ?
O6 Cs1 C20 O1 -102.2(4) . . . . ?
O5 Cs1 C20 O1 -97.3(4) . . . . ?
O2 Cs1 C20 O1 21.0(3) . . . . ?
O4 Cs1 C20 O1 -56.7(4) . . . . ?
O7 Cs1 C20 O1 132.8(3) 2_645 . . . ?
O12 Cs1 C20 O1 97.5(4) 2_655 . . . ?
O11 Cs1 C20 O1 121.1(4) 2_655 . . . ?
C15 Cs1 C20 O1 -128.5(6) . . . . ?
O10 Cs1 C20 C19 -41.5(7) 2_645 . . . ?
O3 Cs1 C20 C19 -113.0(6) . . . . ?
O6 Cs1 C20 C19 145.2(8) . . . . ?
O5 Cs1 C20 C19 150.0(6) . . . . ?
O1 Cs1 C20 C19 -112.6(8) . . . . ?
O2 Cs1 C20 C19 -91.6(7) . . . . ?
O4 Cs1 C20 C19 -169.3(6) . . . . ?
O7 Cs1 C20 C19 20.2(8) 2_645 . . . ?
O12 Cs1 C20 C19 -15.1(6) 2_655 . . . ?
O11 Cs1 C20 C19 8.5(6) 2_655 . . . ?
C15 Cs1 C20 C19 118.8(8) . . . . ?
O10 Cs1 C20 C15 -160.4(4) 2_645 . . . ?
O3 Cs1 C20 C15 128.2(4) . . . . ?
O6 Cs1 C20 C15 26.4(4) . . . . ?
O5 Cs1 C20 C15 31.2(4) . . . . ?
O1 Cs1 C20 C15 128.5(6) . . . . ?
O2 Cs1 C20 C15 149.6(4) . . . . ?
O4 Cs1 C20 C15 71.8(5) . . . . ?
O7 Cs1 C20 C15 -98.6(4) 2_645 . . . ?
O12 Cs1 C20 C15 -133.9(5) 2_655 . . . ?
O11 Cs1 C20 C15 -110.3(4) 2_655 . . . ?
