##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     ' SHELXL97 (Sheldrick, 2008)'
_journal_date_recd_electronic     2014-01-08
_journal_date_accepted     2014-01-13
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2014
_journal_volume     70
_journal_issue      2
_journal_page_first     m43
_journal_page_last     m44
_journal_paper_category     QM
_journal_paper_doi     10.1107/S1600536814000804
_journal_coeditor_code     WM2798
_publ_contact_author_name     'Dr Graham Smith'
_publ_contact_author_address
;
Science and Engineering Faculty
Queensland University of Technology
GPO Box 2434, Brisbane, Queensland 4001,
Australia
;
_publ_contact_author_email     g.smith@qut.edu.au
_publ_contact_author_fax     ' 61 7 3138 1804 '
_publ_contact_author_phone     ' 61 7 3300 2667 '
_publ_section_title
;
Poly[μ₅-{hydrogen bis[(E)-cinnamato]}-caesium]
;
loop_
    _publ_author_name
    _publ_author_address
    'Graham Smith'
;
Science and Engineering Faculty
Queensland University of Technology
GPO Box 2434, Brisbane, Queensland 4001,
Australia
;
data_I
_audit_creation_method     SHELXL97
_database_code_depnum_ccdc_archive     'CCDC 981265'
_chemical_name_systematic
;
Poly[μ₅-{hydrogen bis[(E)-cinnamato]}-caesium]
;
_chemical_name_common     'caesium cinnamate cinnamic acid'
_chemical_formula_moiety     'C18 H15 Cs O4'
_chemical_formula_sum     'C18 H15 Cs O4'
_chemical_formula_iupac     '[Cs (C9 H7 O2) (C9 H8 O2)]'
_chemical_formula_weight     428.21
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 2/c'
_symmetry_space_group_name_Hall     '-P 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    '-x, -y, -z'
    'x, -y, z+1/2'
_cell_length_a     7.8608(6)
_cell_length_b     5.6985(7)
_cell_length_c     38.817(3)
_cell_angle_alpha     90.00
_cell_angle_beta     98.733(6)
_cell_angle_gamma     90.00
_cell_volume     1718.6(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     1674
_cell_measurement_theta_min     3.59
_cell_measurement_theta_max     28.16
_cell_measurement_temperature     200.0(10)
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.35
_exptl_crystal_size_mid     0.35
_exptl_crystal_size_min     0.06
_exptl_crystal_density_diffrn     1.655
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     840
_exptl_absorpt_coefficient_mu     2.171
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(CrysAlis PRO; Agilent, 2013)'
_exptl_absorpt_correction_T_min     0.711
_exptl_absorpt_correction_T_max     0.980
_exptl_special_details
;
;
_diffrn_ambient_temperature     200.0(10)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'Enhance (Mo) X-ray source'
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device_type     'Oxford Diffraction Gemini-S CCD-detector'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     16.077
_diffrn_reflns_number     6675
_diffrn_reflns_av_R_equivalents     0.0457
_diffrn_reflns_av_sigmaI/netI     0.0645
_diffrn_reflns_theta_min     3.19
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -7
_diffrn_reflns_limit_k_max     7
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     47
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     3353
_reflns_number_gt     2552
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0912
_refine_ls_R_factor_gt     0.0708
_refine_ls_wR_factor_gt     0.1352
_refine_ls_wR_factor_ref     0.1435
_refine_ls_goodness_of_fit_ref     1.186
_refine_ls_restrained_S_all     1.186
_refine_ls_number_reflns     3353
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'calc w=1/[σ²(Fo²)+(0.0200P)²+18.34P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.261
_refine_diff_density_min     -2.192
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'O' 'O' 0.0106 0.0060
                         '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'
_computing_data_collection     'CrysAlis PRO (Agilent, 2013)'
_computing_cell_refinement     'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction     'CrysAlis PRO (Agilent, 2013)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement
                      'SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 2012)'
_computing_molecular_graphics     'PLATON (Spek, 2009)'
_computing_publication_material     'PLATON (Spek, 2009)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cs Cs1 0.50000 0.6438(2) 0.25000 0.0261(3) Uani d S 1.000 . .
    Cs Cs2 0.00000 0.6257(2) 0.25000 0.0300(3) Uani d S 1.000 . .
    O O13A 0.2828(13) -0.1322(15) 0.3028(2) 0.037(3) Uani d . 1.000 . .
    O O13B 0.2180(12) 0.3903(14) 0.20079(19) 0.030(3) Uani d . 1.000 . .
    O O14A 0.3036(12) 0.2355(14) 0.28374(18) 0.029(3) Uani d . 1.000 . .
    O O14B 0.2197(13) 0.0396(14) 0.22718(18) 0.033(3) Uani d . 1.000 . .
    C C1A 0.5037(15) 0.4316(19) 0.3905(3) 0.025(3) Uani d . 1.000 . .
    C C1B 0.0000(15) 0.079(2) 0.1031(3) 0.025(3) Uani d . 1.000 . .
    C C2A 0.5963(19) 0.636(2) 0.3964(3) 0.035(4) Uani d . 1.000 . .
    C C2B 0.0132(16) 0.208(2) 0.0728(3) 0.028(3) Uani d . 1.000 . .
    C C3A 0.6620(19) 0.707(2) 0.4301(4) 0.042(5) Uani d . 1.000 . .
    C C3B -0.0664(16) 0.128(3) 0.0403(3) 0.040(4) Uani d . 1.000 . .
    C C4A 0.6346(18) 0.574(3) 0.4585(3) 0.042(5) Uani d . 1.000 . .
    C C4B -0.1524(18) -0.082(2) 0.0373(3) 0.041(4) Uani d . 1.000 . .
    C C5A 0.5426(19) 0.373(3) 0.4529(3) 0.039(4) Uani d . 1.000 . .
    C C5B -0.1628(16) -0.210(2) 0.0668(3) 0.035(4) Uani d . 1.000 . .
    C C6A 0.4764(15) 0.299(2) 0.4191(3) 0.029(4) Uani d . 1.000 . .
    C C6B -0.0870(15) -0.133(2) 0.0997(3) 0.031(4) Uani d . 1.000 . .
    C C11A 0.4356(17) 0.359(2) 0.3541(3) 0.032(4) Uani d . 1.000 . .
    C C11B 0.0831(14) 0.173(2) 0.1369(3) 0.025(3) Uani d . 1.000 . .
    C C12A 0.3722(13) 0.155(2) 0.3444(3) 0.023(3) Uani d . 1.000 . .
    C C12B 0.1178(15) 0.054(2) 0.1672(3) 0.026(3) Uani d . 1.000 . .
    C C13A 0.3148(16) 0.076(2) 0.3078(3) 0.028(4) Uani d . 1.000 . .
    C C13B 0.1901(15) 0.176(2) 0.1998(3) 0.027(4) Uani d . 1.000 . .
    H H2A 0.61560 0.73090 0.37720 0.0410 Uiso c R 1.000 . .
    H H2B 0.07640 0.35110 0.07440 0.0340 Uiso c R 1.000 . .
    H H3A 0.72650 0.84820 0.43360 0.0510 Uiso c R 1.000 . .
    H H3B -0.06090 0.21990 0.02000 0.0480 Uiso c R 1.000 . .
    H H4A 0.67930 0.62310 0.48150 0.0500 Uiso c R 1.000 . .
    H H4B -0.20410 -0.13800 0.01520 0.0490 Uiso c R 1.000 . .
    H H5A 0.52280 0.28000 0.47230 0.0470 Uiso c R 1.000 . .
    H H5B -0.22320 -0.35490 0.06480 0.0410 Uiso c R 1.000 . .
    H H6A 0.41240 0.15700 0.41580 0.0350 Uiso c R 1.000 . .
    H H6B -0.09500 -0.22560 0.11970 0.0370 Uiso c R 1.000 . .
    H H11A 0.43910 0.47280 0.33640 0.0380 Uiso c R 1.000 . .
    H H11B 0.11540 0.33430 0.13740 0.0290 Uiso c R 1.000 . .
    H H12A 0.36110 0.04540 0.36230 0.0280 Uiso c R 1.000 . .
    H H12B 0.09570 -0.10990 0.16760 0.0320 Uiso c R 1.000 . .
    H H14B 0.26080 0.13620 0.25500 0.0500 Uiso d R 1.000 . .
_geom_special_details
;
Bond distances, angles etc. have been calculated using the rounded
fractional coordinates. All su's are estimated from the variances of the
(full) variance-covariance matrix. The cell e.s.d.'s are taken into account in
the estimation of distances, angles and torsion angles
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cs1 O13B . . 3.060(8) yes
    Cs1 O14A . . 3.182(8) yes
    Cs1 O13A . 1_565 3.132(9) yes
    Cs1 O14B . 1_565 3.183(9) yes
    Cs1 O13B . 2_655 3.060(8) yes
    Cs1 O14A . 2_655 3.182(8) yes
    Cs1 O13A . 2_665 3.132(9) yes
    Cs1 O14B . 2_665 3.183(9) yes
    Cs2 O13B . . 3.063(8) yes
    Cs2 O14A . . 3.377(9) yes
    Cs2 O13A . 1_565 3.108(9) yes
    Cs2 O14B . 1_565 3.130(9) yes
    Cs2 O13B . 2_555 3.063(8) yes
    Cs2 O14A . 2_555 3.377(9) yes
    Cs2 O13A . 2_565 3.108(9) yes
    Cs2 O14B . 2_565 3.130(9) yes
    O13A C13A . . 1.222(14) no
    O13B C13B . . 1.240(14) no
    O14A C13A . . 1.297(14) no
    O14B C13B . . 1.309(14) no
    O14B H14B . . 1.2100 no
    C1A C11A . . 1.492(16) no
    C1A C2A . . 1.374(17) no
    C1A C6A . . 1.386(16) no
    C1B C11B . . 1.475(16) no
    C1B C6B . . 1.385(16) no
    C1B C2B . . 1.404(16) no
    C2A C3A . . 1.392(19) no
    C2B C3B . . 1.397(17) no
    C3A C4A . . 1.38(2) no
    C3B C4B . . 1.37(2) no
    C4A C5A . . 1.35(2) no
    C4B C5B . . 1.371(16) no
    C5A C6A . . 1.401(17) no
    C5B C6B . . 1.396(16) no
    C11A C12A . . 1.298(16) no
    C11B C12B . . 1.349(16) no
    C12A C13A . . 1.493(16) no
    C12B C13B . . 1.480(16) no
    C2A H2A . . 0.9500 no
    C2B H2B . . 0.9500 no
    C3A H3A . . 0.9500 no
    C3B H3B . . 0.9500 no
    C4A H4A . . 0.9500 no
    C4B H4B . . 0.9500 no
    C5A H5A . . 0.9500 no
    C5B H5B . . 0.9500 no
    C6A H6A . . 0.9500 no
    C6B H6B . . 0.9500 no
    C11A H11A . . 0.9500 no
    C11B H11B . . 0.9500 no
    C12A H12A . . 0.9500 no
    C12B H12B . . 0.9500 no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O13B Cs1 O14A . . . 64.0(2) no
    O13A Cs1 O13B 1_565 . . 100.7(2) no
    O13B Cs1 O14B . . 1_565 75.9(2) no
    O13B Cs1 O13B . . 2_655 123.7(2) no
    O13B Cs1 O14A . . 2_655 75.4(2) no
    O13A Cs1 O13B 2_665 . . 101.5(2) no
    O13B Cs1 O14B . . 2_665 155.98(19) no
    O13A Cs1 O14A 1_565 . . 71.5(2) no
    O14A Cs1 O14B . . 1_565 105.9(2) no
    O13B Cs1 O14A 2_655 . . 75.4(2) no
    O14A Cs1 O14A . . 2_655 86.0(2) no
    O13A Cs1 O14A 2_665 . . 156.1(2) no
    O14A Cs1 O14B . . 2_665 139.65(18) no
    O13A Cs1 O14B 1_565 . 1_565 58.0(2) no
    O13A Cs1 O13B 1_565 . 2_655 101.5(2) no
    O13A Cs1 O14A 1_565 . 2_655 156.1(2) no
    O13A Cs1 O13A 1_565 . 2_665 131.9(2) no
    O13A Cs1 O14B 1_565 . 2_665 87.3(2) no
    O13B Cs1 O14B 2_655 . 1_565 155.98(19) no
    O14A Cs1 O14B 2_655 . 1_565 139.65(18) no
    O13A Cs1 O14B 2_665 . 1_565 87.3(2) no
    O14B Cs1 O14B 1_565 . 2_665 89.8(2) no
    O13B Cs1 O14A 2_655 . 2_655 64.0(2) no
    O13A Cs1 O13B 2_665 . 2_655 100.7(2) no
    O13B Cs1 O14B 2_655 . 2_665 75.9(2) no
    O13A Cs1 O14A 2_665 . 2_655 71.5(2) no
    O14A Cs1 O14B 2_655 . 2_665 105.9(2) no
    O13A Cs1 O14B 2_665 . 2_665 58.0(2) no
    O13B Cs2 O14A . . . 61.58(19) no
    O13A Cs2 O13B 1_565 . . 101.2(2) no
    O13B Cs2 O14B . . 1_565 76.6(2) no
    O13B Cs2 O13B . . 2_555 128.1(2) no
    O13B Cs2 O14A . . 2_555 84.2(2) no
    O13A Cs2 O13B 2_565 . . 101.3(2) no
    O13B Cs2 O14B . . 2_565 153.1(2) no
    O13A Cs2 O14A 1_565 . . 69.2(2) no
    O14A Cs2 O14B . . 1_565 102.6(2) no
    O13B Cs2 O14A 2_555 . . 84.2(2) no
    O14A Cs2 O14A . . 2_555 97.7(2) no
    O13A Cs2 O14A 2_565 . . 160.1(2) no
    O14A Cs2 O14B . . 2_565 140.74(18) no
    O13A Cs2 O14B 1_565 . 1_565 58.8(2) no
    O13A Cs2 O13B 1_565 . 2_555 101.3(2) no
    O13A Cs2 O14A 1_565 . 2_555 160.1(2) no
    O13A Cs2 O13A 1_565 . 2_565 127.3(2) no
    O13A Cs2 O14B 1_565 . 2_565 81.3(2) no
    O13B Cs2 O14B 2_555 . 1_565 153.1(2) no
    O14A Cs2 O14B 2_555 . 1_565 140.74(18) no
    O13A Cs2 O14B 2_565 . 1_565 81.3(2) no
    O14B Cs2 O14B 1_565 . 2_565 82.2(2) no
    O13B Cs2 O14A 2_555 . 2_555 61.58(19) no
    O13A Cs2 O13B 2_565 . 2_555 101.2(2) no
    O13B Cs2 O14B 2_555 . 2_565 76.6(2) no
    O13A Cs2 O14A 2_565 . 2_555 69.2(2) no
    O14A Cs2 O14B 2_555 . 2_565 102.6(2) no
    O13A Cs2 O14B 2_565 . 2_565 58.8(2) no
    Cs1 O13A C13A 1_545 . . 112.3(8) no
    Cs2 O13A C13A 1_545 . . 130.2(8) no
    Cs1 O13A Cs2 1_545 . 1_545 78.11(18) no
    Cs1 O13B Cs2 . . . 79.91(18) no
    Cs1 O13B C13B . . . 126.3(7) no
    Cs2 O13B C13B . . . 109.7(7) no
    Cs1 O14A Cs2 . . . 73.59(16) no
    Cs1 O14A C13A . . . 145.6(8) no
    Cs2 O14A C13A . . . 135.0(8) no
    Cs1 O14B C13B 1_545 . . 132.6(7) no
    Cs2 O14B C13B 1_545 . . 129.8(7) no
    Cs1 O14B Cs2 1_545 . 1_545 77.04(18) no
    Cs1 O14A H14B . . . 93.00 no
    Cs2 O14A H14B . . . 83.00 no
    Cs2 O14B H14B 1_545 . . 100.00 no
    Cs1 O14B H14B 1_545 . . 90.00 no
    C13B O14B H14B . . . 116.00 no
    C6A C1A C11A . . . 122.0(10) no
    C2A C1A C6A . . . 118.1(11) no
    C2A C1A C11A . . . 119.9(10) no
    C2B C1B C6B . . . 118.4(11) no
    C2B C1B C11B . . . 118.4(10) no
    C6B C1B C11B . . . 123.2(10) no
    C1A C2A C3A . . . 121.0(11) no
    C1B C2B C3B . . . 120.4(12) no
    C2A C3A C4A . . . 120.7(12) no
    C2B C3B C4B . . . 120.6(12) no
    C3A C4A C5A . . . 118.7(12) no
    C3B C4B C5B . . . 119.0(11) no
    C4A C5A C6A . . . 121.2(12) no
    C4B C5B C6B . . . 121.7(11) no
    C1A C6A C5A . . . 120.4(11) no
    C1B C6B C5B . . . 119.8(11) no
    C1A C11A C12A . . . 126.2(11) no
    C1B C11B C12B . . . 126.6(11) no
    C11A C12A C13A . . . 126.4(11) no
    C11B C12B C13B . . . 120.7(10) no
    O13A C13A C12A . . . 118.0(10) no
    O13A C13A O14A . . . 125.2(11) no
    O14A C13A C12A . . . 116.9(10) no
    O14B C13B C12B . . . 114.4(10) no
    O13B C13B O14B . . . 123.4(10) no
    O13B C13B C12B . . . 122.2(10) no
    C1A C2A H2A . . . 120.00 no
    C3A C2A H2A . . . 119.00 no
    C1B C2B H2B . . . 120.00 no
    C3B C2B H2B . . . 120.00 no
    C2A C3A H3A . . . 120.00 no
    C4A C3A H3A . . . 120.00 no
    C2B C3B H3B . . . 120.00 no
    C4B C3B H3B . . . 120.00 no
    C3A C4A H4A . . . 121.00 no
    C5A C4A H4A . . . 121.00 no
    C3B C4B H4B . . . 121.00 no
    C5B C4B H4B . . . 120.00 no
    C4A C5A H5A . . . 119.00 no
    C6A C5A H5A . . . 119.00 no
    C4B C5B H5B . . . 119.00 no
    C6B C5B H5B . . . 119.00 no
    C1A C6A H6A . . . 120.00 no
    C5A C6A H6A . . . 120.00 no
    C1B C6B H6B . . . 120.00 no
    C5B C6B H6B . . . 120.00 no
    C1A C11A H11A . . . 117.00 no
    C12A C11A H11A . . . 117.00 no
    C1B C11B H11B . . . 117.00 no
    C12B C11B H11B . . . 117.00 no
    C11A C12A H12A . . . 117.00 no
    C13A C12A H12A . . . 117.00 no
    C11B C12B H12B . . . 120.00 no
    C13B C12B H12B . . . 120.00 no
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O14A Cs1 O13B Cs2 . . . . 65.6(2) no
    O14A Cs1 O13B C13B . . . . -41.6(9) no
    O13A Cs1 O13B Cs2 1_565 . . . 2.5(2) no
    O13A Cs1 O13B C13B 1_565 . . . -104.7(9) no
    O14B Cs1 O13B Cs2 1_565 . . . -50.38(19) no
    O14B Cs1 O13B C13B 1_565 . . . -157.5(9) no
    O13B Cs1 O13B Cs2 2_655 . . . 114.2(2) no
    O13B Cs1 O13B C13B 2_655 . . . 7.0(10) no
    O14A Cs1 O13B Cs2 2_655 . . . 158.3(2) no
    O14A Cs1 O13B C13B 2_655 . . . 51.2(9) no
    O13A Cs1 O13B Cs2 2_665 . . . -134.6(2) no
    O13A Cs1 O13B C13B 2_665 . . . 118.3(9) no
    O14B Cs1 O13B Cs2 2_665 . . . -105.2(5) no
    O14B Cs1 O13B C13B 2_665 . . . 147.6(9) no
    O13B Cs1 O14A Cs2 . . . . -57.9(2) no
    O13B Cs1 O14A C13A . . . . 151.0(13) no
    O13A Cs1 O14A Cs2 1_565 . . . 54.52(19) no
    O13A Cs1 O14A C13A 1_565 . . . -96.5(12) no
    O14B Cs1 O14A Cs2 1_565 . . . 7.10(18) no
    O14B Cs1 O14A C13A 1_565 . . . -143.9(12) no
    O13B Cs1 O14A Cs2 2_655 . . . 162.23(19) no
    O13B Cs1 O14A C13A 2_655 . . . 11.2(12) no
    O14A Cs1 O14A Cs2 2_655 . . . -133.66(17) no
    O14A Cs1 O14A C13A 2_655 . . . 75.3(12) no
    O13A Cs1 O14A Cs2 2_665 . . . -114.2(5) no
    O13A Cs1 O14A C13A 2_665 . . . 94.7(13) no
    O14B Cs1 O14A Cs2 2_665 . . . 116.3(3) no
    O14B Cs1 O14A C13A 2_665 . . . -34.7(14) no
    O13B Cs1 O13A Cs2 . . 1_565 . -2.5(2) no
    O14A Cs1 O13A Cs2 . . 1_565 . -60.15(19) no
    O13B Cs1 O14B Cs2 . . 1_565 . 49.60(18) no
    O14A Cs1 O14B Cs2 . . 1_565 . -7.55(19) no
    O14A Cs2 O13B Cs1 . . . . -61.2(2) no
    O14A Cs2 O13B C13B . . . . 63.9(7) no
    O13A Cs2 O13B Cs1 1_565 . . . -2.5(2) no
    O13A Cs2 O13B C13B 1_565 . . . 122.6(7) no
    O14B Cs2 O13B Cs1 1_565 . . . 51.35(19) no
    O14B Cs2 O13B C13B 1_565 . . . 176.5(8) no
    O13B Cs2 O13B Cs1 2_555 . . . -116.5(2) no
    O13B Cs2 O13B C13B 2_555 . . . 8.6(8) no
    O14A Cs2 O13B Cs1 2_555 . . . -163.16(19) no
    O14A Cs2 O13B C13B 2_555 . . . -38.1(7) no
    O13A Cs2 O13B Cs1 2_565 . . . 129.5(2) no
    O13A Cs2 O13B C13B 2_565 . . . -105.4(7) no
    O14B Cs2 O13B Cs1 2_565 . . . 90.3(5) no
    O14B Cs2 O13B C13B 2_565 . . . -144.6(7) no
    O13B Cs2 O14A Cs1 . . . . 59.9(2) no
    O13B Cs2 O14A C13A . . . . -142.9(10) no
    O13A Cs2 O14A Cs1 1_565 . . . -56.3(2) no
    O13A Cs2 O14A C13A 1_565 . . . 100.9(10) no
    O14B Cs2 O14A Cs1 1_565 . . . -7.12(18) no
    O14B Cs2 O14A C13A 1_565 . . . 150.1(9) no
    O13B Cs2 O14A Cs1 2_555 . . . -160.72(18) no
    O13B Cs2 O14A C13A 2_555 . . . -3.5(9) no
    O14A Cs2 O14A Cs1 2_555 . . . 139.03(16) no
    O14A Cs2 O14A C13A 2_555 . . . -63.8(10) no
    O14B Cs2 O14A Cs1 2_565 . . . -100.2(3) no
    O14B Cs2 O14A C13A 2_565 . . . 57.0(11) no
    O13B Cs2 O13A Cs1 . . 1_565 . 2.5(2) no
    O14A Cs2 O13A Cs1 . . 1_565 . 56.01(18) no
    O13B Cs2 O14B Cs1 . . 1_565 . -49.32(18) no
    O14A Cs2 O14B Cs1 . . 1_565 . 7.01(18) no
    Cs1 O13A C13A O14A 1_545 . . . 56.2(15) no
    Cs1 O13A C13A C12A 1_545 . . . -123.5(9) no
    Cs2 O13A C13A O14A 1_545 . . . -37.0(18) no
    Cs2 O13A C13A C12A 1_545 . . . 143.3(8) no
    Cs1 O13B C13B O14B . . . . 31.2(16) no
    Cs1 O13B C13B C12B . . . . -149.6(8) no
    Cs2 O13B C13B O14B . . . . -60.7(13) no
    Cs2 O13B C13B C12B . . . . 118.6(10) no
    Cs1 O14A C13A O13A . . . . -125.8(12) no
    Cs1 O14A C13A C12A . . . . 54.0(17) no
    Cs2 O14A C13A O13A . . . . 95.3(14) no
    Cs2 O14A C13A C12A . . . . -85.0(13) no
    Cs1 O14B C13B O13B 1_545 . . . -109.4(12) no
    Cs1 O14B C13B C12B 1_545 . . . 71.3(13) no
    Cs2 O14B C13B O13B 1_545 . . . 138.9(10) no
    Cs2 O14B C13B C12B 1_545 . . . -40.4(14) no
    C6A C1A C2A C3A . . . . 0.5(19) no
    C11A C1A C2A C3A . . . . -179.7(12) no
    C2A C1A C6A C5A . . . . -0.2(18) no
    C11A C1A C6A C5A . . . . 179.9(12) no
    C2A C1A C11A C12A . . . . 167.7(13) no
    C6A C1A C11A C12A . . . . -13(2) no
    C6B C1B C2B C3B . . . . 2.8(18) no
    C11B C1B C2B C3B . . . . -178.7(11) no
    C2B C1B C6B C5B . . . . -1.7(18) no
    C11B C1B C6B C5B . . . . 179.8(11) no
    C2B C1B C11B C12B . . . . -164.0(12) no
    C6B C1B C11B C12B . . . . 14.4(19) no
    C1A C2A C3A C4A . . . . 0(2) no
    C1B C2B C3B C4B . . . . -3(2) no
    C2A C3A C4A C5A . . . . 0(2) no
    C2B C3B C4B C5B . . . . 2(2) no
    C3A C4A C5A C6A . . . . 0(2) no
    C3B C4B C5B C6B . . . . -1(2) no
    C4A C5A C6A C1A . . . . 0(2) no
    C4B C5B C6B C1B . . . . 0.7(19) no
    C1A C11A C12A C13A . . . . -175.6(12) no
    C1B C11B C12B C13B . . . . -175.3(11) no
    C11A C12A C13A O13A . . . . 169.0(13) no
    C11A C12A C13A O14A . . . . -10.7(18) no
    C11B C12B C13B O13B . . . . 1.6(18) no
    C11B C12B C13B O14B . . . . -179.2(11) no
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O14B H14B O14A . 1.21 1.25 2.462(10) 180 yes
    C11B H11B O13B . 0.95 2.49 2.830(14) 101 no
