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#$Date: 2024-12-06 17:26:26 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296311 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/38/7133894.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_7133894
loop_
_publ_author_name
'Wang, Xiao'
'Han, Tingwen'
'Poeppelmeier, Kenneth R.'
'Hou, Xueling'
'Pan, Shilie'
'Zhang, Fangfang'
_publ_section_title
;
 Exploring short-wavelength birefringent crystals via triggering
 cooperative arrangement between different π-conjugated groups.
;
_journal_issue                   92
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13566
_journal_page_last               13569
_journal_paper_doi               10.1039/d4cc05266h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         '0.5(C12 H16 B4 Cs8 O36)'
_chemical_formula_sum            'C6 H8 B2 Cs4 O18'
_chemical_formula_weight         921.38
_chemical_name_systematic        Cs4(HC2O4)2(C2O4).[B(OH)3]2
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-07-26 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2578(15)
_cell_length_b                   24.484(3)
_cell_length_c                   3.9326(6)
_cell_measurement_reflns_used    1644
_cell_measurement_temperature    152.0
_cell_measurement_theta_max      22.38
_cell_measurement_theta_min      2.27
_cell_volume                     1084.0(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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_temperature      302.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            7888
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         1.663
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.751
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6018
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0743 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.8071.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.823
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0242P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1021
_reflns_number_total             1420
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05266h2.cif
_cod_data_source_block           d1
_cod_depositor_comments
'Adding full bibliography for 7133893--7133894.cif.'
_cod_database_code               7133894
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1.a Riding coordinates:
 O1(H1), O2(H2), O2(O3), O2(H3), O6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-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_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
Cs2 Cs 0.14544(4) 0.05882(2) 1.000000 0.03525(18) Uani 1 2 d S T P . .
Cs1 Cs 0.61371(5) 0.17885(2) 0.000000 0.0430(2) Uani 1 2 d S T P . .
O1 O 0.3987(4) 0.2151(2) 0.500000 0.0381(15) Uani 1 2 d S T P . .
H1 H 0.390270 0.253659 0.500000 0.046 Uiso 1 2 d R U P . .
O2 O 0.1883(3) 0.21692(14) 0.500000 0.0406(15) Uani 1 2 d S T P . .
H2 H 0.111411 0.201165 0.500000 0.049 Uiso 1 2 d R U P . .
O3 O 0.2894(3) 0.13311(14) 0.500000 0.0459(18) Uani 1 2 d R T P . .
H3 H 0.371931 0.125805 0.500000 0.055 Uiso 1 2 d R U P . .
O8 O 0.3458(4) 0.0078(2) 1.500000 0.0458(17) Uani 1 2 d S T P . .
O4 O 0.0154(4) 0.14135(19) 0.500000 0.0492(18) Uani 1 2 d S T P . .
O5 O -0.1588(5) 0.18094(19) 0.500000 0.065(2) Uani 1 2 d S T P . .
O7 O -0.0956(5) 0.0433(2) 0.500000 0.057(2) Uani 1 2 d S T P . .
O6 O -0.2669(4) 0.0869(2) 0.500000 0.057(2) Uani 1 2 d S T P . .
H6 H -0.304455 0.052166 0.500000 0.068 Uiso 1 2 d R U P . .
O9 O 0.4859(5) 0.0711(2) 1.500000 0.066(2) Uani 1 2 d S T P . .
C1 C -0.0929(6) 0.1417(3) 0.500000 0.0296(18) Uani 1 2 d S T P . .
C3 C 0.4526(6) 0.0223(3) 1.500000 0.036(2) Uani 1 2 d S T P . .
C2 C -0.1526(6) 0.0848(3) 0.500000 0.0308(18) Uani 1 2 d S T P . .
B1 B 0.2938(8) 0.1890(3) 0.500000 0.031(2) Uani 1 2 d S T P . .
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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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
O3 Cs2 O3 77.82(8) 1_556 . ?
O3 Cs2 O8 58.86(10) 1_556 . ?
O3 Cs2 O8 104.16(9) . . ?
O3 Cs2 O8 58.86(10) . 1_554 ?
O3 Cs2 O8 104.16(9) 1_556 1_554 ?
O3 Cs2 O4 58.68(10) 1_556 1_556 ?
O3 Cs2 O4 104.93(9) 1_556 . ?
O3 Cs2 O4 104.93(9) . 1_556 ?
O3 Cs2 O4 58.68(10) . . ?
O3 Cs2 O7 157.24(11) 1_556 5_556 ?
O3 Cs2 O7 148.02(10) . 1_556 ?
O3 Cs2 O7 157.24(11) . 5_557 ?
O3 Cs2 O7 96.65(8) . . ?
O3 Cs2 O7 99.05(7) 1_556 5_557 ?
O3 Cs2 O7 99.05(7) . 5_556 ?
O3 Cs2 O7 148.02(10) 1_556 . ?
O3 Cs2 O7 96.65(8) 1_556 1_556 ?
O3 Cs2 C1 111.76(11) . 1_556 ?
O3 Cs2 C1 74.74(11) 1_556 1_556 ?
O3 Cs2 C1 74.74(11) . . ?
O3 Cs2 C1 111.76(11) 1_556 . ?
O8 Cs2 O8 74.66(10) 1_554 . ?
O8 Cs2 O7 99.36(9) . 1_556 ?
O8 Cs2 O7 150.43(12) . . ?
O8 Cs2 O7 150.43(12) 1_554 1_556 ?
O8 Cs2 O7 99.35(9) 1_554 . ?
O8 Cs2 C1 170.26(11) 1_554 1_556 ?
O8 Cs2 C1 111.94(7) 1_554 . ?
O8 Cs2 C1 170.26(11) . . ?
O8 Cs2 C1 111.94(7) . 1_556 ?
O4 Cs2 O8 160.20(12) 1_556 1_554 ?
O4 Cs2 O8 100.96(8) . 1_554 ?
O4 Cs2 O8 100.96(8) 1_556 . ?
O4 Cs2 O8 160.20(12) . . ?
O4 Cs2 O4 76.48(11) 1_556 . ?
O4 Cs2 O7 92.03(10) 1_556 5_557 ?
O4 Cs2 O7 93.55(10) . 1_556 ?
O4 Cs2 O7 92.03(10) . 5_556 ?
O4 Cs2 O7 48.72(12) . . ?
O4 Cs2 O7 142.10(13) 1_556 5_556 ?
O4 Cs2 O7 48.72(12) 1_556 1_556 ?
O4 Cs2 O7 142.10(13) . 5_557 ?
O4 Cs2 O7 93.56(10) 1_556 . ?
O4 Cs2 C1 70.35(8) 1_556 . ?
O4 Cs2 C1 70.35(8) . 1_556 ?
O4 Cs2 C1 16.08(12) 1_556 1_556 ?
O4 Cs2 C1 16.08(12) . . ?
O7 Cs2 O8 101.07(11) 5_557 1_554 ?
O7 Cs2 O8 101.07(11) 5_556 . ?
O7 Cs2 O8 56.88(12) 5_556 1_554 ?
O7 Cs2 O8 56.88(12) 5_557 . ?
O7 Cs2 O7 54.39(16) 5_556 . ?
O7 Cs2 O7 71.34(11) 1_556 . ?
O7 Cs2 O7 97.34(8) 5_557 . ?
O7 Cs2 O7 97.34(8) 5_556 1_556 ?
O7 Cs2 O7 54.39(16) 5_557 1_556 ?
O7 Cs2 O7 75.01(11) 5_556 5_557 ?
O7 Cs2 C1 88.64(12) 5_557 1_556 ?
O7 Cs2 C1 78.40(10) 1_556 . ?
O7 Cs2 C1 126.20(14) 5_557 . ?
O7 Cs2 C1 37.87(13) 1_556 1_556 ?
O7 Cs2 C1 88.64(12) 5_556 . ?
O7 Cs2 C1 37.88(13) . . ?
O7 Cs2 C1 126.20(14) 5_556 1_556 ?
O7 Cs2 C1 78.40(10) . 1_556 ?
C1 Cs2 C1 60.60(10) . 1_556 ?
Cs1 Cs1 Cs1 180.0 1_554 1_556 ?
O1 Cs1 Cs1 52.67(5) . 1_556 ?
O1 Cs1 Cs1 127.33(5) . 1_554 ?
O1 Cs1 Cs1 52.67(5) 1_554 1_554 ?
O1 Cs1 Cs1 127.33(5) 1_554 1_556 ?
O1 Cs1 O1 74.66(10) . 1_554 ?
O1 Cs1 O2 67.67(9) 1_554 7_664 ?
O1 Cs1 O2 109.66(9) . 7_664 ?
O1 Cs1 O2 109.66(9) 1_554 7_665 ?
O1 Cs1 O2 67.67(9) . 7_665 ?
O1 Cs1 O6 149.11(12) 1_554 1_655 ?
O1 Cs1 O6 97.49(9) 1_554 1_654 ?
O1 Cs1 O6 97.49(9) . 1_655 ?
O1 Cs1 O6 149.11(12) . 1_654 ?
O1 Cs1 O9 103.54(10) . 1_553 ?
O1 Cs1 O9 103.54(10) 1_554 1_554 ?
O1 Cs1 O9 64.53(11) 1_554 1_553 ?
O1 Cs1 O9 64.52(11) . 1_554 ?
O2 Cs1 Cs1 126.20(4) 7_664 1_556 ?
O2 Cs1 Cs1 126.20(4) 7_665 1_554 ?
O2 Cs1 Cs1 53.80(3) 7_665 1_556 ?
O2 Cs1 Cs1 53.80(4) 7_664 1_554 ?
O2 Cs1 O2 72.40(7) 7_665 7_664 ?
O2 Cs1 O9 170.93(10) 7_664 1_554 ?
O2 Cs1 O9 109.91(6) 7_665 1_554 ?
O2 Cs1 O9 170.93(10) 7_665 1_553 ?
O2 Cs1 O9 109.91(6) 7_664 1_553 ?
O5 Cs1 Cs1 127.51(6) 1_655 1_554 ?
O5 Cs1 Cs1 52.49(6) 1_654 1_554 ?
O5 Cs1 Cs1 52.49(6) 1_655 1_556 ?
O5 Cs1 Cs1 127.51(6) 1_654 1_556 ?
O5 Cs1 O1 102.61(8) 1_655 . ?
O5 Cs1 O1 102.61(8) 1_654 1_554 ?
O5 Cs1 O1 163.12(12) 1_655 1_554 ?
O5 Cs1 O1 163.12(12) 1_654 . ?
O5 Cs1 O2 98.48(9) 1_655 7_664 ?
O5 Cs1 O2 55.12(10) 1_654 7_664 ?
O5 Cs1 O2 98.48(9) 1_654 7_665 ?
O5 Cs1 O2 55.12(10) 1_655 7_665 ?
O5 Cs1 O5 75.03(12) 1_655 1_654 ?
O5 Cs1 O6 47.18(11) 1_654 1_654 ?
O5 Cs1 O6 92.93(10) 1_654 1_655 ?
O5 Cs1 O6 92.93(10) 1_655 1_654 ?
O5 Cs1 O6 47.18(11) 1_655 1_655 ?
O5 Cs1 O9 131.53(11) 1_655 1_553 ?
O5 Cs1 O9 89.77(10) 1_654 1_553 ?
O5 Cs1 O9 131.53(11) 1_654 1_554 ?
O5 Cs1 O9 89.77(10) 1_655 1_554 ?
O6 Cs1 Cs1 53.12(5) 1_654 1_554 ?
O6 Cs1 Cs1 126.88(5) 1_655 1_554 ?
O6 Cs1 Cs1 126.88(5) 1_654 1_556 ?
O6 Cs1 Cs1 53.12(5) 1_655 1_556 ?
O6 Cs1 O2 93.94(8) 1_655 7_665 ?
O6 Cs1 O2 141.03(10) 1_654 7_665 ?
O6 Cs1 O2 93.94(8) 1_654 7_664 ?
O6 Cs1 O2 141.03(10) 1_655 7_664 ?
O6 Cs1 O6 73.75(11) 1_654 1_655 ?
O6 Cs1 O9 48.03(11) 1_655 1_554 ?
O6 Cs1 O9 48.03(11) 1_654 1_553 ?
O6 Cs1 O9 89.34(10) 1_654 1_554 ?
O6 Cs1 O9 89.34(10) 1_655 1_553 ?
O9 Cs1 Cs1 56.79(5) 1_553 1_554 ?
O9 Cs1 Cs1 56.79(5) 1_554 1_556 ?
O9 Cs1 Cs1 123.21(5) 1_553 1_556 ?
O9 Cs1 Cs1 123.21(5) 1_554 1_554 ?
O9 Cs1 O9 66.41(9) 1_553 1_554 ?
Cs1 O1 Cs1 74.66(10) 1_556 . ?
Cs1 O1 H1 110.3 . . ?
Cs1 O1 H1 110.3 1_556 . ?
B1 O1 Cs1 121.7(3) . . ?
B1 O1 Cs1 121.7(3) . 1_556 ?
B1 O1 H1 112.7 . . ?
Cs1 O2 Cs1 72.40(7) 7_566 7_565 ?
Cs1 O2 H2 94.7 7_566 . ?
Cs1 O2 H2 94.7 7_565 . ?
B1 O2 Cs1 127.0(3) . 7_565 ?
B1 O2 Cs1 127.0(3) . 7_566 ?
B1 O2 H2 126.0 . . ?
Cs2 O3 Cs2 77.82(8) 1_554 . ?
Cs2 O3 H3 113.5 . . ?
Cs2 O3 H3 113.5 1_554 . ?
B1 O3 Cs2 126.8(2) . . ?
B1 O3 Cs2 126.8(2) . 1_554 ?
B1 O3 H3 98.8 . . ?
Cs2 O8 Cs2 74.66(10) . 1_556 ?
C3 O8 Cs2 124.0(3) . 1_556 ?
C3 O8 Cs2 124.0(3) . . ?
Cs2 O4 Cs2 76.48(11) 1_554 . ?
C1 O4 Cs2 117.8(3) . 1_554 ?
C1 O4 Cs2 117.8(3) . . ?
Cs1 O5 Cs1 75.03(12) 1_455 1_456 ?
C1 O5 Cs1 118.2(3) . 1_455 ?
C1 O5 Cs1 118.2(3) . 1_456 ?
Cs2 O7 Cs2 71.33(11) . 1_554 ?
Cs2 O7 Cs2 75.01(11) 5_556 5_557 ?
Cs2 O7 Cs2 125.61(16) 5_556 . ?
Cs2 O7 Cs2 82.66(8) 5_556 1_554 ?
Cs2 O7 Cs2 125.61(16) 5_557 1_554 ?
Cs2 O7 Cs2 82.66(8) 5_557 . ?
C2 O7 Cs2 109.5(4) . 1_554 ?
C2 O7 Cs2 109.5(4) . . ?
C2 O7 Cs2 124.2(3) . 5_557 ?
C2 O7 Cs2 124.2(3) . 5_556 ?
Cs1 O6 Cs1 73.75(11) 1_456 1_455 ?
Cs1 O6 H6 115.7 1_456 . ?
Cs1 O6 H6 115.7 1_455 . ?
C2 O6 Cs1 115.9(3) . 1_456 ?
C2 O6 Cs1 115.9(3) . 1_455 ?
C2 O6 H6 114.1 . . ?
Cs1 O9 Cs1 66.41(9) 1_557 1_556 ?
C3 O9 Cs1 145.14(13) . 1_557 ?
C3 O9 Cs1 145.14(13) . 1_556 ?
Cs2 C1 Cs2 60.60(10) 1_554 . ?
O4 C1 Cs2 46.2(3) . 1_554 ?
O4 C1 Cs2 46.2(3) . . ?
O4 C1 C2 115.3(6) . . ?
O5 C1 Cs2 146.4(2) . . ?
O5 C1 Cs2 146.4(2) . 1_554 ?
O5 C1 O4 128.1(7) . . ?
O5 C1 C2 116.6(6) . . ?
C2 C1 Cs2 80.2(3) . . ?
C2 C1 Cs2 80.2(3) . 1_554 ?
O8 C3 O9 123.7(6) . . ?
O8 C3 C3 118.0(8) . 5_658 ?
O9 C3 C3 118.3(8) . 5_658 ?
O7 C2 O6 124.6(7) . . ?
O7 C2 C1 122.0(7) . . ?
O6 C2 C1 113.4(6) . . ?
O1 B1 O2 121.6(6) . . ?
O1 B1 O3 120.6(6) . . ?
O3 B1 O2 117.8(6) . . ?
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
Cs2 O3 3.131(3) 1_556 ?
Cs2 O3 3.131(3) . ?
Cs2 O8 3.242(4) . ?
Cs2 O8 3.242(4) 1_554 ?
Cs2 O4 3.177(4) . ?
Cs2 O4 3.177(4) 1_556 ?
Cs2 O7 3.372(4) . ?
Cs2 O7 3.230(4) 5_556 ?
Cs2 O7 3.230(4) 5_557 ?
Cs2 O7 3.372(4) 1_556 ?
Cs2 C1 3.897(6) . ?
Cs2 C1 3.897(6) 1_556 ?
Cs1 Cs1 3.9326(6) 1_556 ?
Cs1 Cs1 3.9326(6) 1_554 ?
Cs1 O1 3.243(4) 1_554 ?
Cs1 O1 3.243(4) . ?
Cs1 O2 3.329(3) 7_665 ?
Cs1 O2 3.329(3) 7_664 ?
Cs1 O5 3.229(4) 1_655 ?
Cs1 O5 3.229(4) 1_654 ?
Cs1 O6 3.277(4) 1_655 ?
Cs1 O6 3.277(4) 1_654 ?
Cs1 O9 3.590(4) 1_553 ?
Cs1 O9 3.590(4) 1_554 ?
O1 H1 0.9481 . ?
O1 B1 1.343(9) . ?
O2 H2 0.9476 . ?
O2 B1 1.371(9) . ?
O3 H3 0.9465 . ?
O3 B1 1.368(8) . ?
O8 C3 1.254(8) . ?
O4 C1 1.220(8) . ?
O5 C1 1.213(8) . ?
O7 C2 1.202(9) . ?
O6 H6 0.9501 . ?
O6 C2 1.289(8) . ?
O9 C3 1.254(8) . ?
C1 C2 1.547(10) . ?
C3 C3 1.524(13) 5_658 ?
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
Cs2 O3 B1 O1 -128.3(2) 1_554 . . . ?
Cs2 O3 B1 O1 128.3(2) . . . . ?
Cs2 O3 B1 O2 -51.7(2) . . . . ?
Cs2 O3 B1 O2 51.7(2) 1_554 . . . ?
Cs2 O8 C3 O9 47.0(2) . . . . ?
Cs2 O8 C3 O9 -47.0(2) 1_556 . . . ?
Cs2 O8 C3 C3 -133.0(2) . . . 5_658 ?
Cs2 O8 C3 C3 133.0(2) 1_556 . . 5_658 ?
Cs2 O4 C1 Cs2 88.8(4) 1_554 . . . ?
Cs2 O4 C1 Cs2 -88.8(4) . . . 1_554 ?
Cs2 O4 C1 O5 135.6(2) . . . . ?
Cs2 O4 C1 O5 -135.6(2) 1_554 . . . ?
Cs2 O4 C1 C2 -44.4(2) . . . . ?
Cs2 O4 C1 C2 44.4(2) 1_554 . . . ?
Cs2 O7 C2 O6 -47.4(3) 5_557 . . . ?
Cs2 O7 C2 O6 -141.79(14) . . . . ?
Cs2 O7 C2 O6 141.79(14) 1_554 . . . ?
Cs2 O7 C2 O6 47.4(3) 5_556 . . . ?
Cs2 O7 C2 C1 38.21(14) . . . . ?
Cs2 O7 C2 C1 -38.21(14) 1_554 . . . ?
Cs2 O7 C2 C1 -132.6(3) 5_556 . . . ?
Cs2 O7 C2 C1 132.6(3) 5_557 . . . ?
Cs2 C1 C2 O7 30.80(4) 1_554 . . . ?
Cs2 C1 C2 O7 -30.80(4) . . . . ?
Cs2 C1 C2 O6 -149.20(4) 1_554 . . . ?
Cs2 C1 C2 O6 149.20(4) . . . . ?
Cs1 O1 B1 O2 134.5(2) 1_556 . . . ?
Cs1 O1 B1 O2 -134.5(2) . . . . ?
Cs1 O1 B1 O3 45.5(2) . . . . ?
Cs1 O1 B1 O3 -45.5(2) 1_556 . . . ?
Cs1 O2 B1 O1 47.7(2) 7_565 . . . ?
Cs1 O2 B1 O1 -47.7(2) 7_566 . . . ?
Cs1 O2 B1 O3 132.3(2) 7_566 . . . ?
Cs1 O2 B1 O3 -132.3(2) 7_565 . . . ?
Cs1 O5 C1 Cs2 70.5(9) 1_455 . . 1_554 ?
Cs1 O5 C1 Cs2 -70.5(9) 1_456 . . . ?
Cs1 O5 C1 Cs2 157.9(5) 1_456 . . 1_554 ?
Cs1 O5 C1 Cs2 -157.9(5) 1_455 . . . ?
Cs1 O5 C1 O4 -136.3(2) 1_456 . . . ?
Cs1 O5 C1 O4 136.3(2) 1_455 . . . ?
Cs1 O5 C1 C2 43.7(2) 1_456 . . . ?
Cs1 O5 C1 C2 -43.7(2) 1_455 . . . ?
Cs1 O6 C2 O7 138.14(18) 1_456 . . . ?
Cs1 O6 C2 O7 -138.14(18) 1_455 . . . ?
Cs1 O6 C2 C1 41.86(18) 1_455 . . . ?
Cs1 O6 C2 C1 -41.86(18) 1_456 . . . ?
Cs1 O9 C3 O8 -106.6(6) 1_556 . . . ?
Cs1 O9 C3 O8 106.6(6) 1_557 . . . ?
Cs1 O9 C3 C3 73.4(6) 1_556 . . 5_658 ?
Cs1 O9 C3 C3 -73.4(6) 1_557 . . 5_658 ?
O4 C1 C2 O7 0.0 . . . . ?
O4 C1 C2 O6 180.0 . . . . ?
O5 C1 C2 O7 180.0 . . . . ?
O5 C1 C2 O6 0.0 . . . . ?
