#------------------------------------------------------------------------------
#$Date: 2022-11-10 01:12:47 +0200 (Thu, 10 Nov 2022) $
#$Revision: 279160 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/79/1567935.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_1567935
loop_
_publ_author_name
'Cheng, Meng'
'Jin, Wenqi'
'Yang, Zhihua'
'Pan, Shilie'
_publ_section_title
;
 Large optical anisotropy-oriented construction of a carbonate-nitrate
 chloride compound as a potential ultraviolet birefringent material
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC03771H
_journal_year                    2022
_chemical_formula_sum            'C3 H12 Cl N2 Na3 O21 Rb6'
_chemical_formula_weight         1029.39
_space_group_crystal_system      hexagonal
_space_group_IT_number           193
_space_group_name_Hall           '-P 6c 2'
_space_group_name_H-M_alt        'P 63/m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-06-30 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.5732(3)
_cell_length_b                   9.5732(3)
_cell_length_c                   15.8202(11)
_cell_measurement_reflns_used    2821
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.46
_cell_volume                     1255.62(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0775
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10235
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_min         2.457
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    11.849
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5151
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-index
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.00061(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0176P)²+1.8086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                438
_reflns_number_total             557
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc03771h2.cif
_cod_data_source_block           mm
_cod_original_cell_volume        1255.62(12)
_cod_database_code               1567935
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z'
'x-y, -y, -z+1/2'
'x, x-y, -z'
'y, x, -z+1/2'
'-x+y, y, -z'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'y, x, z'
'-x+y, y, z-1/2'
'-x, -x+y, z'
'-y, -x, z-1/2'
'x-y, -y, z'
'x, x-y, 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
Rb1 Rb 0.27374(4) 0.27374(4) 0.11916(3) 0.02741(16) Uani 1 2 d S T P . .
Cl1 Cl 0.000000 0.000000 0.000000 0.0287(6) Uani 1 12 d S T P . .
Na1 Na 0.3703(2) 0.000000 0.250000 0.0235(5) Uani 1 4 d S T P . .
O4 O 0.5256(4) 0.3088(4) 0.250000 0.0344(8) Uani 1 2 d S T P . .
O2 O 0.5123(4) 0.25615(18) 0.000000 0.0332(7) Uani 1 2 d S T P . .
O3 O 0.5997(4) 0.5997(4) 0.1053(2) 0.0357(8) Uani 1 2 d S T P . .
N1 N 0.666667 0.333333 0.250000 0.0224(13) Uani 1 6 d S T P . .
C2 C 0.666667 0.333333 0.000000 0.0238(16) Uani 1 6 d S T P . .
C1 C 0.000000 0.000000 0.250000 0.0158(19) Uani 1 12 d S T P . .
H3 H 0.561(5) 0.641(4) 0.071(2) 0.065(14) Uiso 1 1 d . . . . .
O1 O 0.000000 0.1334(4) 0.250000 0.0275(10) Uani 1 4 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Rb Rb -0.9393 2.9676 '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
O2 Rb1 O2 88.985(13) 17 . ?
O2 Rb1 O4 81.54(5) 17 19 ?
O2 Rb1 O4 132.41(7) . 19 ?
O2 Rb1 O4 132.41(7) 17 . ?
O2 Rb1 O4 81.53(5) . . ?
O4 Rb1 O4 71.78(10) 19 . ?
O2 Rb1 O1 153.73(7) 17 14_556 ?
O2 Rb1 O1 113.09(6) . 14_556 ?
O4 Rb1 O1 92.59(4) 19 14_556 ?
O4 Rb1 O1 67.86(8) . 14_556 ?
O2 Rb1 O1 113.09(6) 17 . ?
O2 Rb1 O1 153.73(7) . . ?
O4 Rb1 O1 67.86(8) 19 . ?
O4 Rb1 O1 92.59(4) . . ?
O1 Rb1 O1 42.20(13) 14_556 . ?
O2 Rb1 O3 66.93(5) 17 . ?
O2 Rb1 O3 66.93(5) . . ?
O4 Rb1 O3 66.46(7) 19 . ?
O4 Rb1 O3 66.46(7) . . ?
O1 Rb1 O3 133.71(7) 14_556 . ?
O1 Rb1 O3 133.71(7) . . ?
O2 Rb1 Cl1 85.41(4) 17 . ?
O2 Rb1 Cl1 85.41(4) . . ?
O4 Rb1 Cl1 139.27(6) 19 . ?
O4 Rb1 Cl1 139.27(6) . . ?
O1 Rb1 Cl1 82.51(3) 14_556 . ?
O1 Rb1 Cl1 82.51(3) . . ?
O3 Rb1 Cl1 140.25(6) . . ?
O2 Rb1 C1 131.26(2) 17 . ?
O2 Rb1 C1 131.26(2) . . ?
O4 Rb1 C1 86.16(5) 19 . ?
O4 Rb1 C1 86.16(5) . . ?
O1 Rb1 C1 22.48(7) 14_556 . ?
O1 Rb1 C1 22.48(7) . . ?
O3 Rb1 C1 145.72(6) . . ?
Cl1 Rb1 C1 74.034(10) . . ?
O2 Rb1 O3 49.31(5) 17 5_565 ?
O2 Rb1 O3 135.75(6) . 5_565 ?
O4 Rb1 O3 64.16(7) 19 5_565 ?
O4 Rb1 O3 135.12(7) . 5_565 ?
O1 Rb1 O3 105.14(9) 14_556 5_565 ?
O1 Rb1 O3 63.80(8) . 5_565 ?
O3 Rb1 O3 101.66(4) . 5_565 ?
Cl1 Rb1 O3 78.12(5) . 5_565 ?
C1 Rb1 O3 82.96(5) . 5_565 ?
O2 Rb1 O3 135.75(6) 17 3_655 ?
O2 Rb1 O3 49.31(5) . 3_655 ?
O4 Rb1 O3 135.12(7) 19 3_655 ?
O4 Rb1 O3 64.16(7) . 3_655 ?
O1 Rb1 O3 63.79(8) 14_556 3_655 ?
O1 Rb1 O3 105.14(9) . 3_655 ?
O3 Rb1 O3 101.66(4) . 3_655 ?
Cl1 Rb1 O3 78.12(5) . 3_655 ?
C1 Rb1 O3 82.96(5) . 3_655 ?
O3 Rb1 O3 154.94(9) 5_565 3_655 ?
O2 Rb1 Na1 81.41(2) 17 3 ?
O2 Rb1 Na1 169.53(3) . 3 ?
O4 Rb1 Na1 42.13(6) 19 3 ?
O4 Rb1 Na1 101.89(4) . 3 ?
O1 Rb1 Na1 77.27(6) 14_556 3 ?
O1 Rb1 Na1 36.66(7) . 3 ?
O3 Rb1 Na1 105.13(4) . 3 ?
Cl1 Rb1 Na1 97.871(13) . 3 ?
C1 Rb1 Na1 59.14(3) . 3 ?
O3 Rb1 Na1 36.87(6) 5_565 3 ?
O3 Rb1 Na1 141.07(6) 3_655 3 ?
O2 Rb1 H3 51.8(6) 17 . ?
O2 Rb1 H3 70.5(6) . . ?
O4 Rb1 H3 67.2(6) 19 . ?
O4 Rb1 H3 81.3(6) . . ?
O1 Rb1 H3 147.5(6) 14_556 . ?
O1 Rb1 H3 134.2(6) . . ?
O3 Rb1 H3 15.1(6) . . ?
Cl1 Rb1 H3 129.6(6) . . ?
C1 Rb1 H3 152.9(6) . . ?
O3 Rb1 H3 89.1(6) 5_565 . ?
O3 Rb1 H3 112.3(6) 3_655 . ?
Na1 Rb1 H3 100.1(6) 3 . ?
O2 Rb1 H3 70.5(6) 17 19 ?
O2 Rb1 H3 51.8(6) . 19 ?
O4 Rb1 H3 81.3(6) 19 19 ?
O4 Rb1 H3 67.2(6) . 19 ?
O1 Rb1 H3 134.2(6) 14_556 19 ?
O1 Rb1 H3 147.5(6) . 19 ?
O3 Rb1 H3 15.1(6) . 19 ?
Cl1 Rb1 H3 129.6(6) . 19 ?
C1 Rb1 H3 152.9(6) . 19 ?
O3 Rb1 H3 112.3(6) 5_565 19 ?
O3 Rb1 H3 89.1(6) 3_655 19 ?
Na1 Rb1 H3 120.2(6) 3 19 ?
H3 Rb1 H3 23.4(13) . 19 ?
Rb1 Cl1 Rb1 180.0 . 13 ?
Rb1 Cl1 Rb1 90.661(11) . 17 ?
Rb1 Cl1 Rb1 89.338(11) 13 17 ?
Rb1 Cl1 Rb1 89.339(11) . 3 ?
Rb1 Cl1 Rb1 90.662(11) 13 3 ?
Rb1 Cl1 Rb1 90.662(11) 17 3 ?
Rb1 Cl1 Rb1 90.661(11) . 15 ?
Rb1 Cl1 Rb1 89.338(11) 13 15 ?
Rb1 Cl1 Rb1 89.338(11) 17 15 ?
Rb1 Cl1 Rb1 180.000(15) 3 15 ?
Rb1 Cl1 Rb1 89.339(11) . 5 ?
Rb1 Cl1 Rb1 90.662(11) 13 5 ?
Rb1 Cl1 Rb1 180.000(15) 17 5 ?
Rb1 Cl1 Rb1 89.338(11) 3 5 ?
Rb1 Cl1 Rb1 90.662(11) 15 5 ?
O1 Na1 O3 97.16(11) 14_556 18_656 ?
O1 Na1 O3 97.16(11) 14_556 3_655 ?
O3 Na1 O3 165.7(2) 18_656 3_655 ?
O1 Na1 O4 90.20(8) 14_556 . ?
O3 Na1 O4 89.975(11) 18_656 . ?
O3 Na1 O4 89.975(11) 3_655 . ?
O1 Na1 O4 90.20(8) 14_556 8 ?
O3 Na1 O4 89.975(11) 18_656 8 ?
O3 Na1 O4 89.975(11) 3_655 8 ?
O4 Na1 O4 179.60(17) . 8 ?
O1 Na1 O4 138.54(7) 14_556 3_655 ?
O3 Na1 O4 84.64(8) 18_656 3_655 ?
O3 Na1 O4 84.64(8) 3_655 3_655 ?
O4 Na1 O4 48.34(13) . 3_655 ?
O4 Na1 O4 131.26(8) 8 3_655 ?
O1 Na1 O4 138.54(7) 14_556 21_655 ?
O3 Na1 O4 84.64(8) 18_656 21_655 ?
O3 Na1 O4 84.64(8) 3_655 21_655 ?
O4 Na1 O4 131.26(8) . 21_655 ?
O4 Na1 O4 48.34(13) 8 21_655 ?
O4 Na1 O4 82.92(13) 3_655 21_655 ?
O1 Na1 N1 114.20(4) 14_556 . ?
O3 Na1 N1 87.07(5) 18_656 . ?
O3 Na1 N1 87.07(5) 3_655 . ?
O4 Na1 N1 24.00(7) . . ?
O4 Na1 N1 155.60(11) 8 . ?
O4 Na1 N1 24.34(6) 3_655 . ?
O4 Na1 N1 107.26(9) 21_655 . ?
O1 Na1 N1 114.20(4) 14_556 19_545 ?
O3 Na1 N1 87.07(5) 18_656 19_545 ?
O3 Na1 N1 87.07(5) 3_655 19_545 ?
O4 Na1 N1 155.60(11) . 19_545 ?
O4 Na1 N1 24.00(7) 8 19_545 ?
O4 Na1 N1 107.26(9) 3_655 19_545 ?
O4 Na1 N1 24.34(6) 21_655 19_545 ?
N1 Na1 N1 131.61(8) . 19_545 ?
O1 Na1 Rb1 53.97(3) 14_556 5 ?
O3 Na1 Rb1 127.88(7) 18_656 5 ?
O3 Na1 Rb1 62.14(7) 3_655 5 ?
O4 Na1 Rb1 126.84(7) . 5 ?
O4 Na1 Rb1 53.46(5) 8 5 ?
O4 Na1 Rb1 146.77(2) 3_655 5 ?
O4 Na1 Rb1 92.59(5) 21_655 5 ?
N1 Na1 Rb1 141.82(2) . 5 ?
N1 Na1 Rb1 72.310(12) 19_545 5 ?
O1 Na1 Rb1 53.97(3) 14_556 16_556 ?
O3 Na1 Rb1 62.14(7) 18_656 16_556 ?
O3 Na1 Rb1 127.88(7) 3_655 16_556 ?
O4 Na1 Rb1 53.46(5) . 16_556 ?
O4 Na1 Rb1 126.84(7) 8 16_556 ?
O4 Na1 Rb1 92.59(5) 3_655 16_556 ?
O4 Na1 Rb1 146.77(2) 21_655 16_556 ?
N1 Na1 Rb1 72.310(12) . 16_556 ?
N1 Na1 Rb1 141.82(2) 19_545 16_556 ?
Rb1 Na1 Rb1 107.93(5) 5 16_556 ?
O1 Na1 Rb1 53.97(3) 14_556 14_556 ?
O3 Na1 Rb1 62.14(7) 18_656 14_556 ?
O3 Na1 Rb1 127.88(7) 3_655 14_556 ?
O4 Na1 Rb1 126.84(7) . 14_556 ?
O4 Na1 Rb1 53.46(5) 8 14_556 ?
O4 Na1 Rb1 146.77(2) 3_655 14_556 ?
O4 Na1 Rb1 92.59(5) 21_655 14_556 ?
N1 Na1 Rb1 141.82(2) . 14_556 ?
N1 Na1 Rb1 72.310(12) 19_545 14_556 ?
Rb1 Na1 Rb1 66.04(3) 5 14_556 ?
Rb1 Na1 Rb1 73.38(3) 16_556 14_556 ?
N1 O4 Na1 99.57(17) . . ?
N1 O4 Na1 92.09(16) . 14_666 ?
Na1 O4 Na1 168.34(13) . 14_666 ?
N1 O4 Rb1 137.50(4) . 16_556 ?
Na1 O4 Rb1 84.41(8) . 16_556 ?
Na1 O4 Rb1 86.99(7) 14_666 16_556 ?
N1 O4 Rb1 137.50(4) . . ?
Na1 O4 Rb1 84.41(8) . . ?
Na1 O4 Rb1 86.99(7) 14_666 . ?
Rb1 O4 Rb1 84.92(7) 16_556 . ?
C2 O2 Rb1 130.74(4) . . ?
C2 O2 Rb1 130.74(4) . 15 ?
Rb1 O2 Rb1 98.51(9) . 15 ?
Na1 O3 Rb1 93.14(12) 14_666 . ?
Na1 O3 Rb1 80.99(9) 14_666 5_665 ?
Rb1 O3 Rb1 137.35(5) . 5_665 ?
Na1 O3 Rb1 80.99(9) 14_666 3_665 ?
Rb1 O3 Rb1 137.35(5) . 3_665 ?
Rb1 O3 Rb1 83.75(8) 5_665 3_665 ?
Na1 O3 H3 129(2) 14_666 . ?
Rb1 O3 H3 93(3) . . ?
Rb1 O3 H3 123(3) 5_665 . ?
Rb1 O3 H3 61(2) 3_665 . ?
Na1 O3 H3 129(2) 14_666 19 ?
Rb1 O3 H3 93(3) . 19 ?
Rb1 O3 H3 61(2) 5_665 19 ?
Rb1 O3 H3 123(3) 3_665 19 ?
H3 O3 H3 102(5) . 19 ?
O4 N1 O4 119.999(1) . 3_655 ?
O4 N1 O4 120.0 . 14_666 ?
O4 N1 O4 120.000(1) 3_655 14_666 ?
O4 N1 Na1 56.43(15) . . ?
O4 N1 Na1 63.57(15) 3_655 . ?
O4 N1 Na1 176.43(15) 14_666 . ?
O4 N1 Na1 176.43(15) . 3_655 ?
O4 N1 Na1 56.43(15) 3_655 3_655 ?
O4 N1 Na1 63.57(15) 14_666 3_655 ?
Na1 N1 Na1 120.0 . 3_655 ?
O4 N1 Na1 63.57(15) . 14_666 ?
O4 N1 Na1 176.43(15) 3_655 14_666 ?
O4 N1 Na1 56.43(15) 14_666 14_666 ?
Na1 N1 Na1 120.0 . 14_666 ?
Na1 N1 Na1 120.0 3_655 14_666 ?
O2 C2 O2 120.0 . 3_655 ?
O2 C2 O2 120.0 . 5_665 ?
O2 C2 O2 120.0 3_655 5_665 ?
O1 C1 O1 120.0 . 3 ?
O1 C1 O1 120.000(1) . 14_556 ?
O1 C1 O1 120.0 3 14_556 ?
O1 C1 Rb1 66.898(3) . 16_556 ?
O1 C1 Rb1 141.697(7) 3 16_556 ?
O1 C1 Rb1 66.898(3) 14_556 16_556 ?
O1 C1 Rb1 141.697(7) . 5 ?
O1 C1 Rb1 66.898(3) 3 5 ?
O1 C1 Rb1 66.898(3) 14_556 5 ?
Rb1 C1 Rb1 133.796(5) 16_556 5 ?
O1 C1 Rb1 66.898(3) . 3 ?
O1 C1 Rb1 66.898(3) 3 3 ?
O1 C1 Rb1 141.697(7) 14_556 3 ?
Rb1 C1 Rb1 133.796(5) 16_556 3 ?
Rb1 C1 Rb1 85.626(11) 5 3 ?
O1 C1 Rb1 141.697(8) . 14_556 ?
O1 C1 Rb1 66.898(3) 3 14_556 ?
O1 C1 Rb1 66.898(3) 14_556 14_556 ?
Rb1 C1 Rb1 85.626(11) 16_556 14_556 ?
Rb1 C1 Rb1 76.606(15) 5 14_556 ?
Rb1 C1 Rb1 133.796(5) 3 14_556 ?
O1 C1 Rb1 66.898(3) . 18_556 ?
O1 C1 Rb1 66.898(3) 3 18_556 ?
O1 C1 Rb1 141.697(8) 14_556 18_556 ?
Rb1 C1 Rb1 85.626(11) 16_556 18_556 ?
Rb1 C1 Rb1 133.796(5) 5 18_556 ?
Rb1 C1 Rb1 76.606(15) 3 18_556 ?
Rb1 C1 Rb1 85.626(11) 14_556 18_556 ?
O1 C1 Rb1 66.898(3) . . ?
O1 C1 Rb1 141.696(7) 3 . ?
O1 C1 Rb1 66.898(3) 14_556 . ?
Rb1 C1 Rb1 76.606(15) 16_556 . ?
Rb1 C1 Rb1 85.626(11) 5 . ?
Rb1 C1 Rb1 85.626(11) 3 . ?
Rb1 C1 Rb1 133.796(5) 14_556 . ?
Rb1 C1 Rb1 133.796(5) 18_556 . ?
C1 O1 Na1 180.0 . 3 ?
C1 O1 Rb1 90.62(7) . 16_556 ?
Na1 O1 Rb1 89.38(7) 3 16_556 ?
C1 O1 Rb1 90.62(7) . 3 ?
Na1 O1 Rb1 89.38(7) 3 3 ?
Rb1 O1 Rb1 178.75(14) 16_556 3 ?
C1 O1 Rb1 90.62(7) . 18_556 ?
Na1 O1 Rb1 89.38(7) 3 18_556 ?
Rb1 O1 Rb1 95.262(15) 16_556 18_556 ?
Rb1 O1 Rb1 84.725(15) 3 18_556 ?
C1 O1 Rb1 90.62(7) . . ?
Na1 O1 Rb1 89.38(7) 3 . ?
Rb1 O1 Rb1 84.725(15) 16_556 . ?
Rb1 O1 Rb1 95.261(15) 3 . ?
Rb1 O1 Rb1 178.75(14) 18_556 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rb1 O2 3.030(2) 17 ?
Rb1 O2 3.030(2) . ?
Rb1 O4 3.066(2) 19 ?
Rb1 O4 3.066(2) . ?
Rb1 O1 3.0718(4) 14_556 ?
Rb1 O1 3.0718(4) . ?
Rb1 O3 3.128(4) . ?
Rb1 Cl1 3.2282(4) . ?
Rb1 C1 3.3394(4) . ?
Rb1 O3 3.400(3) 5_565 ?
Rb1 O3 3.400(3) 3_655 ?
Rb1 Na1 3.7984(13) 3 ?
Rb1 H3 3.29(4) . ?
Rb1 H3 3.29(4) 19 ?
Na1 O1 2.268(4) 14_556 ?
Na1 O3 2.307(3) 18_656 ?
Na1 O3 2.307(3) 3_655 ?
Na1 O4 2.560(3) . ?
Na1 O4 2.560(3) 8 ?
Na1 O4 2.715(4) 3_655 ?
Na1 O4 2.715(3) 21_655 ?
Na1 N1 3.0297(9) . ?
Na1 N1 3.0298(9) 19_545 ?
O4 N1 1.250(3) . ?
O2 C2 1.280(3) . ?
O3 H3 0.86(3) . ?
O3 H3 0.86(3) 19 ?
C1 O1 1.277(4) . ?
C1 O1 1.277(4) 3 ?
C1 O1 1.277(4) 14_556 ?
