#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:53:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/22/7212284.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_7212284
loop_
_publ_author_name
'Kim, Min Kyung'
'Jo, Vinna'
'Lee, Dong Woo'
'Shim, Il-Wun'
'Ok, Kang Min'
_publ_section_title
;
 CAU-1 and CAU-2: New tubular alkali metal--organic framework materials,
 A3[C6H3(CO2)(CO2H0.5)(CO2H)]2 (A = K or Rb)
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1481
_journal_paper_doi               10.1039/b924218j
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C18 H9 O12 Rb3'
_chemical_formula_weight         673.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.81(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.0727(8)
_cell_length_b                   13.891(3)
_cell_length_c                   17.853(4)
_cell_measurement_temperature    298.0(2)
_cell_volume                     1007.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5787
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    7.324
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS(Blessing, 1995)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.22
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.606
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1847
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.16
_refine_ls_R_factor_gt           0.1196
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2811
_refine_ls_wR_factor_ref         0.3088
_reflns_number_gt                1186
_reflns_number_total             1847
_reflns_threshold_expression     >2Ĭ)
_cod_data_source_file            b924218j.txt
_cod_data_source_block           CAU2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1007.8(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7212284
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Rb1 Rb 0.5 0 0 0.0360(8) Uani 0.903(6) 2 d SP
Rb1' Rb 0.107(7) -0.001(2) -0.0013(15) 0.0360(8) Uani 0.050(3) 1 d P
Rb2 Rb 0.7212(4) 0.28479(11) 0.06880(9) 0.0396(6) Uani 0.923(4) 1 d P
Rb2' Rb 0.231(5) 0.2846(13) 0.0694(10) 0.0396(6) Uani 0.076(4) 1 d P
O1 O 0.217(3) 0.1441(7) 0.1031(5) 0.040(3) Uani 1 1 d .
O2 O 0.065(3) -0.0058(7) 0.1266(5) 0.043(3) Uani 1 1 d .
O3 O 0.504(3) -0.1873(8) 0.0703(5) 0.051(3) Uani 1 1 d .
O4 O 0.400(3) -0.1488(7) 0.1880(5) 0.047(3) Uani 1 1 d .
H1 H 0.3054 -0.103 0.1672 0.07 Uiso 1 1 calc R
O5 O 0.254(3) 0.4197(7) 0.1087(6) 0.048(3) Uani 1 1 d .
O6 O 0.683(3) 0.4514(6) -0.0364(5) 0.038(2) Uani 1 1 d .
H6 H 0.6106 0.4209 0.0058 0.045 Uiso 0.5 1 calc PR
C1 C 0.132(4) 0.1045(10) 0.2290(6) 0.031(3) Uani 1 1 d .
C2 C 0.023(4) 0.5431(10) 0.2213(7) 0.032(3) Uani 1 1 d .
H2 H 0.1159 0.4854 0.2386 0.039 Uiso 1 1 calc R
C3 C 0.036(3) 0.5692(9) 0.1458(7) 0.024(3) Uani 1 1 d .
C4 C 0.883(4) -0.3471(10) 0.1208(7) 0.034(3) Uani 1 1 d .
H3 H 0.8945 -0.3293 0.0709 0.041 Uiso 1 1 calc R
C5 C 0.714(4) -0.2886(9) 0.1678(7) 0.029(3) Uani 1 1 d .
C6 C 0.716(3) -0.3110(9) 0.2447(7) 0.028(3) Uani 1 1 d .
H4 H 0.6168 -0.2699 0.2776 0.034 Uiso 1 1 calc R
C7 C 0.141(4) 0.0787(11) 0.1458(7) 0.034(3) Uani 1 1 d .
C8 C 0.216(4) 0.5066(10) 0.0946(8) 0.039(4) Uani 1 1 d .
C9 C 0.533(4) -0.2043(10) 0.1363(8) 0.037(4) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
Rb1' Rb1 Rb1' 180 3_655 .
Rb1' Rb1 Rb1' 1.4(16) 3_655 1_655
Rb1' Rb1 Rb1' 178.6(16) . 1_655
Rb1' Rb1 Rb1' 178.6(16) 3_655 3
Rb1' Rb1 Rb1' 1.4(16) . 3
Rb1' Rb1 Rb1' 180 1_655 3
Rb1' Rb1 O3 91.3(10) 3_655 .
Rb1' Rb1 O3 88.7(10) . .
Rb1' Rb1 O3 91.4(7) 1_655 .
Rb1' Rb1 O3 88.6(7) 3 .
Rb1' Rb1 O3 88.7(10) 3_655 3_655
Rb1' Rb1 O3 91.3(10) . 3_655
Rb1' Rb1 O3 88.6(7) 1_655 3_655
Rb1' Rb1 O3 91.4(7) 3 3_655
O3 Rb1 O3 180.0(3) . 3_655
Rb1' Rb1 O2 50.4(10) 3_655 3_655
Rb1' Rb1 O2 129.6(10) . 3_655
Rb1' Rb1 O2 49.1(7) 1_655 3_655
Rb1' Rb1 O2 130.9(7) 3 3_655
O3 Rb1 O2 111.7(3) . 3_655
O3 Rb1 O2 68.3(3) 3_655 3_655
Rb1' Rb1 O2 129.6(10) 3_655 .
Rb1' Rb1 O2 50.4(10) . .
Rb1' Rb1 O2 130.9(7) 1_655 .
Rb1' Rb1 O2 49.1(7) 3 .
O3 Rb1 O2 68.3(3) . .
O3 Rb1 O2 111.7(3) 3_655 .
O2 Rb1 O2 180.0(6) 3_655 .
Rb1' Rb1 O1 65.7(10) 3_655 3_655
Rb1' Rb1 O1 114.3(10) . 3_655
Rb1' Rb1 O1 64.4(7) 1_655 3_655
Rb1' Rb1 O1 115.6(7) 3 3_655
O3 Rb1 O1 71.0(3) . 3_655
O3 Rb1 O1 109.0(3) 3_655 3_655
O2 Rb1 O1 43.7(3) 3_655 3_655
O2 Rb1 O1 136.3(3) . 3_655
Rb1' Rb1 O1 114.3(10) 3_655 .
Rb1' Rb1 O1 65.7(10) . .
Rb1' Rb1 O1 115.6(7) 1_655 .
Rb1' Rb1 O1 64.4(7) 3 .
O3 Rb1 O1 109.0(3) . .
O3 Rb1 O1 71.0(3) 3_655 .
O2 Rb1 O1 136.3(3) 3_655 .
O2 Rb1 O1 43.7(3) . .
O1 Rb1 O1 180.0(4) 3_655 .
Rb1' Rb1 O2 134.4(10) 3_655 3
Rb1' Rb1 O2 45.6(10) . 3
Rb1' Rb1 O2 133.1(7) 1_655 3
Rb1' Rb1 O2 46.9(7) 3 3
O3 Rb1 O2 108.7(3) . 3
O3 Rb1 O2 71.3(3) 3_655 3
O2 Rb1 O2 84.1(2) 3_655 3
O2 Rb1 O2 95.9(2) . 3
O1 Rb1 O2 82.4(3) 3_655 3
O1 Rb1 O2 97.6(3) . 3
Rb1' Rb1 O2 45.6(10) 3_655 1_655
Rb1' Rb1 O2 134.4(10) . 1_655
Rb1' Rb1 O2 46.9(7) 1_655 1_655
Rb1' Rb1 O2 133.1(7) 3 1_655
O3 Rb1 O2 71.3(3) . 1_655
O3 Rb1 O2 108.7(3) 3_655 1_655
O2 Rb1 O2 95.9(2) 3_655 1_655
O2 Rb1 O2 84.1(2) . 1_655
O1 Rb1 O2 97.6(3) 3_655 1_655
O1 Rb1 O2 82.4(3) . 1_655
O2 Rb1 O2 180 3 1_655
Rb1' Rb1' Rb1 176(5) 3 .
Rb1' Rb1' O2 79(3) 3 .
Rb1 Rb1' O2 97.3(14) . .
Rb1' Rb1' O2 79(4) 3 3
Rb1 Rb1' O2 104.7(12) . 3
O2 Rb1' O2 158.0(14) . 3
Rb1' Rb1' Rb1 3(3) 3 1_455
Rb1 Rb1' Rb1 178.6(17) . 1_455
O2 Rb1' Rb1 81.4(8) . 1_455
O2 Rb1' Rb1 76.6(10) 3 1_455
Rb1' Rb1' O1 94(4) 3 .
Rb1 Rb1' O1 82.4(12) . .
O2 Rb1' O1 51.1(6) . .
O2 Rb1' O1 130.8(12) 3 .
Rb1 Rb1' O1 96.3(9) 1_455 .
Rb1' Rb1' C7 86(4) 3 .
Rb1 Rb1' C7 89.9(13) . .
O2 Rb1' C7 25.6(5) . .
O2 Rb1' C7 151.1(13) 3 .
Rb1 Rb1' C7 88.7(8) 1_455 .
O1 Rb1' C7 25.5(4) . .
Rb1' Rb1' C7 76(4) 3 3
Rb1 Rb1' C7 107.6(12) . 3
O2 Rb1' C7 145.2(13) . 3
O2 Rb1' C7 24.4(5) 3 3
Rb1 Rb1' C7 73.8(8) 1_455 3
O1 Rb1' C7 154.1(12) . 3
C7 Rb1' C7 162.5(11) . 3
Rb1' Rb1' O1 69(4) 3 3
Rb1 Rb1' O1 114.8(13) . 3
O2 Rb1' O1 122.0(11) . 3
O2 Rb1' O1 48.1(7) 3 3
Rb1 Rb1' O1 66.5(7) 1_455 3
O1 Rb1' O1 162.7(11) . 3
C7 Rb1' O1 145.4(11) . 3
C7 Rb1' O1 24.4(4) 3 3
Rb1' Rb1' Rb1' 176(5) 3 3_655
Rb1 Rb1' Rb1' 0 . 3_655
O2 Rb1' Rb1' 97.3(14) . 3_655
O2 Rb1' Rb1' 104.7(12) 3 3_655
Rb1 Rb1' Rb1' 178.6(16) 1_455 3_655
O1 Rb1' Rb1' 82.4(12) . 3_655
C7 Rb1' Rb1' 89.9(13) . 3_655
C7 Rb1' Rb1' 107.6(12) 3 3_655
O1 Rb1' Rb1' 114.8(13) 3 3_655
Rb1' Rb1' O3 118(4) 3 .
Rb1 Rb1' O3 62.1(9) . .
O2 Rb1' O3 69.8(7) . .
O2 Rb1' O3 121.4(11) 3 .
Rb1 Rb1' O3 117.9(10) 1_455 .
O1 Rb1' O3 105.1(9) . .
C7 Rb1' O3 87.4(8) . .
C7 Rb1' O3 100.6(9) 3 .
O1 Rb1' O3 83.9(8) 3 .
Rb1' Rb1' O3 62.1(9) 3_655 .
Rb1' Rb1' O3 120(4) 3 3_655
Rb1 Rb1' O3 60.0(9) . 3_655
O2 Rb1' O3 117.4(11) . 3_655
O2 Rb1' O3 74.4(8) 3 3_655
Rb1 Rb1' O3 120.0(10) 1_455 3_655
O1 Rb1' O3 67.6(7) . 3_655
C7 Rb1' O3 92.4(9) . 3_655
C7 Rb1' O3 96.3(8) 3 3_655
O1 Rb1' O3 120.4(9) 3 3_655
Rb1' Rb1' O3 60.0(9) 3_655 3_655
O3 Rb1' O3 122.1(9) . 3_655
Rb2' Rb2 Rb2' 179.4(11) . 1_655
Rb2' Rb2 O5 45.8(6) . .
Rb2' Rb2 O5 134.2(6) 1_655 .
Rb2' Rb2 O1 133.9(6) . 1_655
Rb2' Rb2 O1 45.8(5) 1_655 1_655
O5 Rb2 O1 152.9(3) . 1_655
Rb2' Rb2 O5 136.6(6) . 1_655
Rb2' Rb2 O5 43.3(6) 1_655 1_655
O5 Rb2 O5 90.8(3) . 1_655
O1 Rb2 O5 83.3(3) 1_655 1_655
Rb2' Rb2 O3 75.3(6) . 3_655
Rb2' Rb2 O3 105.1(6) 1_655 3_655
O5 Rb2 O3 110.3(3) . 3_655
O1 Rb2 O3 92.4(3) 1_655 3_655
O5 Rb2 O3 133.7(3) 1_655 3_655
Rb2' Rb2 O1 44.2(6) . .
Rb2' Rb2 O1 135.5(5) 1_655 .
O5 Rb2 O1 84.0(3) . .
O1 Rb2 O1 89.7(3) 1_655 .
O5 Rb2 O1 153.8(3) 1_655 .
O3 Rb2 O1 71.6(3) 3_655 .
Rb2' Rb2 O6 89.7(6) . .
Rb2' Rb2 O6 90.8(5) 1_655 .
O5 Rb2 O6 68.4(3) . .
O1 Rb2 O6 132.5(3) 1_655 .
O5 Rb2 O6 70.2(3) 1_655 .
O3 Rb2 O6 79.9(3) 3_655 .
O1 Rb2 O6 130.0(3) . .
Rb2' Rb2 C7 116.8(6) . 1_655
Rb2' Rb2 C7 62.8(5) 1_655 1_655
O5 Rb2 C7 139.2(3) . 1_655
O1 Rb2 C7 18.3(3) 1_655 1_655
O5 Rb2 C7 95.3(3) 1_655 1_655
O3 Rb2 C7 94.0(3) 3_655 1_655
O1 Rb2 C7 73.0(3) . 1_655
O6 Rb2 C7 150.6(3) . 1_655
Rb2' Rb2 C8 122.6(6) . 1_655
Rb2' Rb2 C8 57.5(5) 1_655 1_655
O5 Rb2 C8 77.5(3) . 1_655
O1 Rb2 C8 99.9(3) 1_655 1_655
O5 Rb2 C8 16.9(3) 1_655 1_655
O3 Rb2 C8 129.1(3) 3_655 1_655
O1 Rb2 C8 156.2(3) . 1_655
O6 Rb2 C8 55.6(3) . 1_655
C7 Rb2 C8 112.2(3) 1_655 1_655
Rb2' Rb2 C8 56.2(6) . .
Rb2' Rb2 C8 123.9(6) 1_655 .
O5 Rb2 C8 14.1(3) . .
O1 Rb2 C8 157.6(3) 1_655 .
O5 Rb2 C8 81.2(3) 1_655 .
O3 Rb2 C8 110.0(3) 3_655 .
O1 Rb2 C8 97.2(3) . .
O6 Rb2 C8 55.5(3) . .
C7 Rb2 C8 150.0(3) 1_655 .
C8 Rb2 C8 66.3(2) 1_655 .
Rb2' Rb2 Rb2 0.3(6) . 1_455
Rb2' Rb2 Rb2 179.7(5) 1_655 1_455
O5 Rb2 Rb2 45.8(2) . 1_455
O1 Rb2 Rb2 134.0(2) 1_655 1_455
O5 Rb2 Rb2 136.6(2) 1_655 1_455
O3 Rb2 Rb2 75.1(3) 3_655 1_455
O1 Rb2 Rb2 44.4(2) . 1_455
O6 Rb2 Rb2 89.4(2) . 1_455
C7 Rb2 Rb2 117.0(2) 1_655 1_455
C8 Rb2 Rb2 122.5(2) 1_655 1_455
C8 Rb2 Rb2 56.2(3) . 1_455
O5 Rb2' Rb2 88.7(9) . .
O5 Rb2' O1 142.4(11) . .
Rb2 Rb2' O1 92.8(9) . .
O5 Rb2' Rb2 91.4(9) . 1_455
Rb2 Rb2' Rb2 179.4(11) . 1_455
O1 Rb2' Rb2 87.5(8) . 1_455
O5 Rb2' O3 132.9(9) . 3_655
Rb2 Rb2' O3 66.0(6) . 3_655
O1 Rb2' O3 80.7(7) . 3_655
Rb2 Rb2' O3 113.6(8) 1_455 3_655
O5 Rb2' C8 12.5(5) . .
Rb2 Rb2' C8 91.6(7) . .
O1 Rb2' C8 154.2(9) . .
Rb2 Rb2' C8 88.3(7) 1_455 .
O3 Rb2' C8 124.0(7) 3_655 .
O5 Rb2' C7 133.8(9) . .
Rb2 Rb2' C7 98.4(7) . .
O1 Rb2' C7 10.0(4) . .
Rb2 Rb2' C7 82.0(6) 1_455 .
O3 Rb2' C7 90.5(6) 3_655 .
C8 Rb2' C7 144.9(7) . .
O5 Rb2' C4 96.2(7) . 3_655
Rb2 Rb2' C4 93.6(7) . 3_655
O1 Rb2' C4 121.1(8) . 3_655
Rb2 Rb2' C4 85.8(6) 1_455 3_655
O3 Rb2' C4 50.1(4) 3_655 3_655
C8 Rb2' C4 83.8(5) . 3_655
C7 Rb2' C4 128.5(7) . 3_655
O5 Rb2' C6 91.4(7) . 2_655
Rb2 Rb2' C6 90.4(7) . 2_655
O1 Rb2' C6 51.1(5) . 2_655
Rb2 Rb2' C6 90.2(7) 1_455 2_655
O3 Rb2' C6 125.7(6) 3_655 2_655
C8 Rb2' C6 103.5(6) . 2_655
C7 Rb2' C6 43.3(4) . 2_655
C4 Rb2' C6 171.5(7) 3_655 2_655
O5 Rb2' O6 64.2(6) . .
Rb2 Rb2' O6 56.4(5) . .
O1 Rb2' O6 143.0(9) . .
Rb2 Rb2' O6 123.1(7) 1_455 .
O3 Rb2' O6 68.8(5) 3_655 .
C8 Rb2' O6 56.7(4) . .
C7 Rb2' O6 151.8(7) . .
C4 Rb2' O6 50.8(4) 3_655 .
C6 Rb2' O6 136.9(7) 2_655 .
O5 Rb2' Rb2' 91.4(7) . 1_455
Rb2 Rb2' Rb2' 179.7(6) . 1_455
O1 Rb2' Rb2' 87.3(7) . 1_455
Rb2 Rb2' Rb2' 0.3(5) 1_455 1_455
O3 Rb2' Rb2' 113.8(5) 3_655 1_455
C8 Rb2' Rb2' 88.4(5) . 1_455
C7 Rb2' Rb2' 81.8(5) . 1_455
C4 Rb2' Rb2' 86.1(4) 3_655 1_455
C6 Rb2' Rb2' 89.9(4) 2_655 1_455
O6 Rb2' Rb2' 123.4(4) . 1_455
O5 Rb2' Rb2' 88.6(7) . 1_655
Rb2 Rb2' Rb2' 0.3(5) . 1_655
O1 Rb2' Rb2' 92.7(7) . 1_655
Rb2 Rb2' Rb2' 179.7(6) 1_455 1_655
O3 Rb2' Rb2' 66.2(5) 3_655 1_655
C8 Rb2' Rb2' 91.6(5) . 1_655
C7 Rb2' Rb2' 98.2(5) . 1_655
C4 Rb2' Rb2' 93.9(4) 3_655 1_655
C6 Rb2' Rb2' 90.1(4) 2_655 1_655
O6 Rb2' Rb2' 56.6(4) . 1_655
Rb2' Rb2' Rb2' 180.0000(10) 1_455 1_655
C7 O1 Rb2' 153.4(11) . .
C7 O1 Rb1' 81.1(10) . .
Rb2' O1 Rb1' 120.2(9) . .
C7 O1 Rb2 115.6(9) . 1_455
Rb2' O1 Rb2 46.7(6) . 1_455
Rb1' O1 Rb2 105.9(7) . 1_455
C7 O1 Rb2 145.7(10) . .
Rb2' O1 Rb2 43.0(6) . .
Rb1' O1 Rb2 115.5(6) . .
Rb2 O1 Rb2 89.7(3) 1_455 .
C7 O1 Rb1' 76.3(10) . 3
Rb2' O1 Rb1' 118.9(9) . 3
Rb1' O1 Rb1' 17.3(11) . 3
Rb2 O1 Rb1' 92.8(6) 1_455 3
Rb2 O1 Rb1' 127.9(6) . 3
C7 O1 Rb1 90.6(8) . .
Rb2' O1 Rb1 115.9(7) . .
Rb1' O1 Rb1 31.9(6) . .
Rb2 O1 Rb1 128.4(3) 1_455 .
Rb2 O1 Rb1 90.8(3) . .
Rb1' O1 Rb1 49.1(5) 3 .
C7 O2 Rb1' 102.0(11) . .
C7 O2 Rb1' 106.4(11) . 3
Rb1' O2 Rb1' 22.0(14) . 3
C7 O2 Rb1 91.9(8) . .
Rb1' O2 Rb1 32.3(7) . .
Rb1' O2 Rb1 54.3(7) 3 .
C7 O2 Rb1 109.3(9) . 1_455
Rb1' O2 Rb1 51.7(7) . 1_455
Rb1' O2 Rb1 29.7(7) 3 1_455
Rb1 O2 Rb1 84.1(2) . 1_455
C9 O3 Rb1 126.9(9) . .
C9 O3 Rb2 138.5(10) . 3_655
Rb1 O3 Rb2 93.2(3) . 3_655
C9 O3 Rb2' 133.5(11) . 3_655
Rb1 O3 Rb2' 92.0(4) . 3_655
Rb2 O3 Rb2' 38.7(4) 3_655 3_655
C9 O3 Rb1' 123.7(11) . .
Rb1 O3 Rb1' 29.3(5) . .
Rb2 O3 Rb1' 85.2(6) 3_655 .
Rb2' O3 Rb1' 102.8(6) 3_655 .
C9 O3 Rb1' 119.9(11) . 3_655
Rb1 O3 Rb1' 28.6(5) . 3_655
Rb2 O3 Rb1' 100.3(6) 3_655 3_655
Rb2' O3 Rb1' 81.0(6) 3_655 3_655
Rb1' O3 Rb1' 57.9(9) . 3_655
C8 O5 Rb2' 146.9(12) . .
C8 O5 Rb2 132.6(10) . .
Rb2' O5 Rb2 45.6(6) . .
C8 O5 Rb2 119.7(11) . 1_455
Rb2' O5 Rb2 45.3(7) . 1_455
Rb2 O5 Rb2 90.8(3) . 1_455
C8 O6 Rb2 149.2(9) 3_665 .
C8 O6 Rb2' 157.8(10) 3_665 .
Rb2 O6 Rb2' 34.0(3) . .
C6 C1 C2 120.3(11) 2_655 2_545
C6 C1 C7 119.0(12) 2_655 .
C2 C1 C7 120.7(13) 2_545 .
C3 C2 C1 119.7(12) . 2
C4 C3 C2 119.0(12) 1_465 .
C4 C3 C8 121.6(11) 1_465 .
C2 C3 C8 119.3(12) . .
C3 C4 C5 122.1(12) 1_645 .
C3 C4 Rb2' 123.4(9) 1_645 3_655
C5 C4 Rb2' 113.7(9) . 3_655
C4 C5 C6 119.3(12) . .
C4 C5 C9 119.4(11) . .
C6 C5 C9 121.2(12) . .
C1 C6 C5 119.3(12) 2_645 .
C1 C6 Rb2' 90.1(8) 2_645 2_645
C5 C6 Rb2' 145.2(9) . 2_645
O1 C7 O2 125.8(13) . .
O1 C7 C1 116.6(13) . .
O2 C7 C1 117.5(12) . .
O1 C7 Rb1' 73.4(9) . .
O2 C7 Rb1' 52.4(9) . .
C1 C7 Rb1' 169.8(12) . .
O1 C7 Rb1' 79.3(10) . 3
O2 C7 Rb1' 49.2(9) . 3
C1 C7 Rb1' 156.4(12) . 3
Rb1' C7 Rb1' 17.5(11) . 3
O1 C7 Rb2' 16.6(7) . .
O2 C7 Rb2' 138.8(10) . .
C1 C7 Rb2' 102.4(9) . .
Rb1' C7 Rb2' 87.3(8) . .
Rb1' C7 Rb2' 89.9(7) 3 .
O1 C7 Rb1 67.0(7) . .
O2 C7 Rb1 65.4(7) . .
C1 C7 Rb1 153.5(10) . .
Rb1' C7 Rb1 29.4(6) . .
Rb1' C7 Rb1 46.8(6) 3 .
Rb2' C7 Rb1 83.6(5) . .
O1 C7 Rb2 46.1(7) . 1_455
O2 C7 Rb2 122.8(10) . 1_455
C1 C7 Rb2 98.3(8) . 1_455
Rb1' C7 Rb2 87.9(7) . 1_455
Rb1' C7 Rb2 80.1(6) 3 1_455
Rb2' C7 Rb2 35.2(4) . 1_455
Rb1 C7 Rb2 101.0(4) . 1_455
O1 C7 Rb1 88.8(9) . 1_455
O2 C7 Rb1 52.2(7) . 1_455
C1 C7 Rb1 133.3(9) . 1_455
Rb1' C7 Rb1 41.6(6) . 1_455
Rb1' C7 Rb1 24.1(5) 3 1_455
Rb2' C7 Rb1 93.4(5) . 1_455
Rb1 C7 Rb1 71.0(3) . 1_455
Rb2 C7 Rb1 70.7(3) 1_455 1_455
O5 C8 O6 124.4(13) . 3_665
O5 C8 C3 120.2(13) . .
O6 C8 C3 115.3(12) 3_665 .
O5 C8 Rb2' 20.5(8) . .
O6 C8 Rb2' 108.8(9) 3_665 .
C3 C8 Rb2' 132.9(10) . .
O5 C8 Rb2 43.4(8) . 1_455
O6 C8 Rb2 118.6(9) 3_665 1_455
C3 C8 Rb2 106.0(9) . 1_455
Rb2' C8 Rb2 34.2(4) . 1_455
O5 C8 Rb2 33.3(8) . .
O6 C8 Rb2 93.9(8) 3_665 .
C3 C8 Rb2 148.5(9) . .
Rb2' C8 Rb2 32.2(4) . .
Rb2 C8 Rb2 66.3(2) 1_455 .
O3 C9 O4 122.9(14) . .
O3 C9 C5 123.1(13) . .
O4 C9 C5 114.0(11) . .
O3 C9 Rb1 38.2(7) . .
O4 C9 Rb1 90.7(8) . .
C5 C9 Rb1 147.9(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rb1 Rb1' 1.60(3) 3_655
Rb1 Rb1' 1.60(3) .
Rb1 Rb1' 2.47(3) 1_655
Rb1 Rb1' 2.47(3) 3
Rb1 O3 2.888(10) .
Rb1 O3 2.888(10) 3_655
Rb1 O2 2.964(11) 3_655
Rb1 O2 2.964(11) .
Rb1 O1 3.000(9) 3_655
Rb1 O1 3.000(9) .
Rb1 O2 3.117(11) 3
Rb1 O2 3.117(11) 1_655
Rb1' Rb1' 0.88(6) 3
Rb1' O2 2.30(3) .
Rb1' O2 2.30(3) 3
Rb1' Rb1 2.47(3) 1_455
Rb1' O1 2.76(3) .
Rb1' C7 2.84(3) .
Rb1' C7 2.92(3) 3
Rb1' O1 2.95(3) 3
Rb1' Rb1' 3.20(6) 3_655
Rb1' O3 3.27(3) .
Rb1' O3 3.33(3) 3_655
Rb2 Rb2' 2.00(2) .
Rb2 Rb2' 2.08(2) 1_655
Rb2 O5 2.796(11) .
Rb2 O1 2.848(10) 1_655
Rb2 O5 2.920(12) 1_655
Rb2 O3 2.921(11) 3_655
Rb2 O1 2.927(11) .
Rb2 O6 2.978(9) .
Rb2 C7 3.563(14) 1_655
Rb2 C8 3.694(16) 1_655
Rb2 C8 3.749(14) .
Rb2 Rb2 4.0727(8) 1_455
Rb2' O5 2.00(2) .
Rb2' O1 2.04(2) .
Rb2' Rb2 2.08(2) 1_455
Rb2' O3 3.09(2) 3_655
Rb2' C8 3.12(2) .
Rb2' C7 3.20(2) .
Rb2' C4 3.51(2) 3_655
Rb2' C6 3.57(2) 2_655
Rb2' O6 3.58(2) .
Rb2' Rb2' 4.0727(8) 1_455
Rb2' Rb2' 4.0727(8) 1_655
O1 C7 1.240(17) .
O1 Rb2 2.848(10) 1_455
O1 Rb1' 2.95(3) 3
O2 C7 1.256(17) .
O2 Rb1' 2.30(3) 3
O2 Rb1 3.117(11) 1_455
O3 C9 1.200(16) .
O3 Rb2 2.921(11) 3_655
O3 Rb2' 3.09(2) 3_655
O3 Rb1' 3.33(3) 3_655
O4 C9 1.343(17) .
O5 C8 1.240(16) .
O5 Rb2 2.920(12) 1_455
O6 C8 1.283(18) 3_665
C1 C6 1.395(19) 2_655
C1 C2 1.409(18) 2_545
C1 C7 1.531(18) .
C2 C3 1.401(18) .
C2 C1 1.409(18) 2
C3 C4 1.378(18) 1_465
C3 C8 1.491(19) .
C4 C3 1.378(18) 1_645
C4 C5 1.384(19) .
C4 Rb2' 3.51(2) 3_655
C5 C6 1.407(17) .
C5 C9 1.474(19) .
C6 C1 1.395(19) 2_645
C6 Rb2' 3.57(2) 2_645
C7 Rb1' 2.92(3) 3
C7 Rb2 3.563(14) 1_455
C7 Rb1 3.726(15) 1_455
C8 O6 1.283(18) 3_665
C8 Rb2 3.694(16) 1_455
