#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:31:35 +0100 (Sun 17 de Nov de 2019) $
#$Revision: 229117 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/14/7231401.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_7231401
loop_
_publ_author_name
'Dankert, Fabian'
'Heine, Johanna'
'Rienmüller, Julia'
'von Hänisch, Carsten'
_publ_section_title
;
 Sila-polyethers as innocent crystallization reagents for heavy alkali
 metal compounds
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5370
_journal_paper_doi               10.1039/C8CE01097H
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C13 H22 F9 O15 Rb3 S3'
_chemical_formula_sum            'C13 H22 F9 O15 Rb3 S3'
_chemical_formula_weight         941.89
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-02-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-06-28 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                112.79(2)
_cell_angle_beta                 100.47(3)
_cell_angle_gamma                102.10(2)
_cell_formula_units_Z            2
_cell_length_a                   11.520(4)
_cell_length_b                   12.109(4)
_cell_length_c                   12.548(3)
_cell_measurement_reflns_used    26699
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.8
_cell_measurement_theta_min      3.8
_cell_volume                     1509.3(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23023
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         1.918
_exptl_absorpt_coefficient_mu    5.169
_exptl_absorpt_correction_T_max  0.6809
_exptl_absorpt_correction_T_min  0.2706
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X AREA, XRED32'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_description       platelet
_exptl_crystal_F_000             920
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.096
_refine_diff_density_max         1.260
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         8793
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0461P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7068
_reflns_number_total             8793
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01097h2.cif
_cod_data_source_block           compound5
_cod_depositor_comments          'Adding full bibliography for 7231401.cif.'
_cod_original_cell_volume        1509.3(8)
_cod_database_code               7231401
_shelx_shelxl_version_number     2014/7
_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. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 O1-H1
 0.83 with sigma of 0.02
 H6-O6
 0.83 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B), C7(H7A,H7B), C8(H8A,H8B), C6(H6A,H6B), C9(H9A,H9B),
 C1(H1A,H1B), C2(H2A,H2B), C10(H10A,H10B), C5(H5A,H5B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Rb2 Rb 0.23364(2) 0.54638(2) 0.08394(2) 0.01853(6) Uani 1 1 d .
Rb1 Rb 0.65821(2) 0.69365(2) 0.28124(2) 0.01738(6) Uani 1 1 d .
Rb3 Rb 0.07160(2) 0.88345(2) 0.28706(2) 0.01959(6) Uani 1 1 d .
S3 S 0.19079(5) 0.97761(5) 0.61986(5) 0.01653(11) Uani 1 1 d .
S1 S 0.48098(6) 0.36137(5) 0.05714(5) 0.01774(11) Uani 1 1 d .
S2 S -0.03027(6) 0.56465(5) 0.22731(5) 0.01855(12) Uani 1 1 d .
O9 O 0.38943(19) 0.27785(18) -0.05629(16) 0.0281(4) Uani 1 1 d .
O15 O 0.16196(18) 1.07540(17) 0.71131(17) 0.0252(4) Uani 1 1 d .
O14 O 0.29642(18) 1.02055(17) 0.58425(18) 0.0244(4) Uani 1 1 d .
O3 O 0.40808(16) 0.70145(16) 0.33251(16) 0.0199(3) Uani 1 1 d .
F7 F 0.27007(18) 0.79118(16) 0.62365(17) 0.0371(4) Uani 1 1 d .
F8 F 0.14925(17) 0.83965(16) 0.73378(16) 0.0334(4) Uani 1 1 d .
O7 O 0.6009(2) 0.4170(2) 0.0517(2) 0.0392(5) Uani 1 1 d .
O5 O 0.10892(17) 0.88006(17) 0.06373(16) 0.0222(4) Uani 1 1 d .
O12 O -0.11400(18) 0.63809(18) 0.2497(2) 0.0299(4) Uani 1 1 d .
O13 O 0.08422(18) 0.88630(17) 0.52067(16) 0.0247(4) Uani 1 1 d .
C4 C 0.3857(2) 0.6193(2) 0.3881(2) 0.0221(5) Uani 1 1 d .
H4A H 0.3857 0.5348 0.3327 0.026 Uiso 1 1 calc R
H4B H 0.3021 0.6111 0.3997 0.026 Uiso 1 1 calc R
O2 O 0.59867(17) 0.66809(17) 0.49005(15) 0.0211(4) Uani 1 1 d .
F3 F 0.40663(19) 0.2041(2) 0.1450(2) 0.0464(5) Uani 1 1 d .
O8 O 0.4365(2) 0.44937(18) 0.14300(18) 0.0317(5) Uani 1 1 d .
F4 F 0.04834(18) 0.43156(16) 0.32809(15) 0.0350(4) Uani 1 1 d .
O10 O 0.09703(17) 0.63785(17) 0.25639(17) 0.0241(4) Uani 1 1 d .
C3 C 0.4793(2) 0.6627(3) 0.5083(2) 0.0232(5) Uani 1 1 d .
H3A H 0.4802 0.7469 0.5653 0.028 Uiso 1 1 calc R
H3B H 0.4570 0.6032 0.5430 0.028 Uiso 1 1 calc R
F9 F 0.33768(18) 0.95927(18) 0.79301(17) 0.0426(5) Uani 1 1 d .
F2 F 0.5506(3) 0.1707(2) 0.0619(2) 0.0627(7) Uani 1 1 d .
F1 F 0.59210(19) 0.3240(2) 0.23482(18) 0.0501(5) Uani 1 1 d .
F6 F 0.01705(19) 0.59711(16) 0.45033(15) 0.0367(4) Uani 1 1 d .
O1 O 0.84195(19) 0.82672(19) 0.53796(18) 0.0264(4) Uani 1 1 d D
O4 O 0.30194(16) 0.84128(15) 0.21311(15) 0.0198(3) Uani 1 1 d .
O6 O -0.13475(19) 0.74312(18) 0.04587(18) 0.0261(4) Uani 1 1 d D
O11 O -0.0720(2) 0.45344(19) 0.11428(18) 0.0396(6) Uani 1 1 d .
F5 F -0.13775(18) 0.43543(18) 0.3272(2) 0.0457(5) Uani 1 1 d .
C11 C 0.5085(3) 0.2590(3) 0.1270(3) 0.0269(6) Uani 1 1 d .
C7 C 0.3231(3) 0.9181(2) 0.1516(2) 0.0248(5) Uani 1 1 d .
H7A H 0.4036 0.9207 0.1337 0.030 Uiso 1 1 calc R
H7B H 0.3269 1.0052 0.2041 0.030 Uiso 1 1 calc R
C12 C -0.0258(3) 0.5041(2) 0.3395(2) 0.0231(5) Uani 1 1 d .
C8 C 0.2212(2) 0.8664(2) 0.0365(2) 0.0232(5) Uani 1 1 d .
H8A H 0.2424 0.9121 -0.0113 0.028 Uiso 1 1 calc R
H8B H 0.2108 0.7763 -0.0121 0.028 Uiso 1 1 calc R
C13 C 0.2401(3) 0.8866(2) 0.6964(2) 0.0243(5) Uani 1 1 d .
C6 C 0.3969(3) 0.8939(2) 0.3256(3) 0.0298(6) Uani 1 1 d .
H6A H 0.3960 0.9797 0.3767 0.036 Uiso 1 1 calc R
H6B H 0.4789 0.9011 0.3104 0.036 Uiso 1 1 calc R
C9 C 0.0060(3) 0.8240(3) -0.0425(2) 0.0248(5) Uani 1 1 d .
H9A H 0.0023 0.7362 -0.0922 0.030 Uiso 1 1 calc R
H9B H 0.0163 0.8712 -0.0911 0.030 Uiso 1 1 calc R
C1 C 0.8177(3) 0.7305(2) 0.5772(2) 0.0250(5) Uani 1 1 d .
H1A H 0.8834 0.7530 0.6518 0.030 Uiso 1 1 calc R
H1B H 0.8172 0.6497 0.5141 0.030 Uiso 1 1 calc R
C2 C 0.6940(3) 0.7175(2) 0.6013(2) 0.0233(5) Uani 1 1 d .
H2A H 0.6809 0.6603 0.6399 0.028 Uiso 1 1 calc R
H2B H 0.6914 0.8007 0.6570 0.028 Uiso 1 1 calc R
C10 C -0.1114(3) 0.8253(3) -0.0087(3) 0.0290(6) Uani 1 1 d .
H10A H -0.1043 0.9119 0.0484 0.035 Uiso 1 1 calc R
H10B H -0.1812 0.7978 -0.0817 0.035 Uiso 1 1 calc R
C5 C 0.3791(3) 0.8152(2) 0.3913(2) 0.0260(6) Uani 1 1 d .
H5A H 0.4336 0.8628 0.4756 0.031 Uiso 1 1 calc R
H5B H 0.2920 0.7945 0.3935 0.031 Uiso 1 1 calc R
H1 H 0.907(2) 0.829(3) 0.519(3) 0.033(9) Uiso 1 1 d D
H6 H -0.200(2) 0.746(4) 0.063(4) 0.053(12) Uiso 1 1 d 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
Rb2 Rb2 Rb3 55.06(3) 2_565 2_565
Rb1 Rb2 Rb2 101.78(3) 2_665 2_565
Rb1 Rb2 Rb3 55.54(2) 2_665 2_565
S2 Rb2 Rb2 47.88(3) 2_565 2_565
S2 Rb2 Rb1 57.08(3) 2_565 2_665
S2 Rb2 Rb3 40.80(2) 2_565 2_565
O3 Rb2 Rb2 131.91(4) . 2_565
O3 Rb2 Rb1 126.31(4) . 2_665
O3 Rb2 Rb3 154.38(4) . 2_565
O3 Rb2 S2 164.81(4) . 2_565
O3 Rb2 O4 57.77(5) . .
O3 Rb2 O6 125.79(6) . 2_565
O3 Rb2 O11 107.35(6) . .
O7 Rb2 Rb2 121.08(5) 2_665 2_565
O7 Rb2 Rb1 39.95(5) 2_665 2_665
O7 Rb2 Rb3 92.95(6) 2_665 2_565
O7 Rb2 S2 74.95(5) 2_665 2_565
O7 Rb2 O3 99.06(6) 2_665 .
O7 Rb2 O8 72.68(7) 2_665 .
O7 Rb2 O10 152.35(6) 2_665 .
O7 Rb2 O4 86.27(6) 2_665 .
O7 Rb2 O6 98.30(7) 2_665 2_565
O7 Rb2 O11 152.47(6) 2_665 .
O8 Rb2 Rb2 147.27(5) . 2_565
O8 Rb2 Rb1 68.94(5) . 2_665
O8 Rb2 Rb3 97.48(5) . 2_565
O8 Rb2 S2 124.19(4) . 2_565
O8 Rb2 O3 65.23(6) . .
O8 Rb2 O4 114.32(6) . .
O8 Rb2 O6 71.94(6) . 2_565
O8 Rb2 O11 125.53(6) . .
O10 Rb2 Rb2 62.42(5) . 2_565
O10 Rb2 Rb1 163.10(4) . 2_665
O10 Rb2 Rb3 107.87(5) . 2_565
O10 Rb2 S2 109.09(5) . 2_565
O10 Rb2 O3 69.75(6) . .
O10 Rb2 O8 120.59(6) . .
O10 Rb2 O4 66.28(5) . .
O10 Rb2 O6 108.78(6) . 2_565
O10 Rb2 O11 41.70(5) . .
O4 Rb2 Rb2 96.93(5) . 2_565
O4 Rb2 Rb1 124.77(4) . 2_665
O4 Rb2 Rb3 146.22(4) . 2_565
O4 Rb2 S2 107.45(4) . 2_565
O4 Rb2 O11 101.15(5) . .
O6 Rb2 Rb2 76.49(5) 2_565 2_565
O6 Rb2 Rb1 58.95(4) 2_565 2_665
O6 Rb2 Rb3 29.20(4) 2_565 2_565
O6 Rb2 S2 69.29(5) 2_565 2_565
O6 Rb2 O4 173.27(5) 2_565 .
O6 Rb2 O11 72.54(6) 2_565 .
O11 Rb2 Rb2 32.22(3) . 2_565
O11 Rb2 Rb2 42.84(6) 2_565 2_565
O11 Rb2 Rb1 72.63(6) 2_565 2_665
O11 Rb2 Rb1 121.61(4) . 2_665
O11 Rb2 Rb3 66.17(4) . 2_565
O11 Rb2 Rb3 58.50(5) 2_565 2_565
O11 Rb2 S2 19.91(4) 2_565 2_565
O11 Rb2 S2 77.54(4) . 2_565
O11 Rb2 O3 146.12(5) 2_565 .
O11 Rb2 O7 78.73(8) 2_565 2_665
O11 Rb2 O8 141.55(6) 2_565 .
O11 Rb2 O10 96.49(7) 2_565 .
O11 Rb2 O4 88.40(6) 2_565 .
O11 Rb2 O6 87.66(6) 2_565 2_565
O11 Rb2 O11 75.06(8) 2_565 .
S3 Rb1 Rb3 52.98(3) 2_676 1_655
S3 Rb1 S1 92.24(3) 2_676 2_665
S1 Rb1 Rb3 91.63(3) 2_665 1_655
O9 Rb1 Rb3 78.39(5) 2_665 1_655
O9 Rb1 S3 76.59(5) 2_665 2_676
O9 Rb1 S1 16.38(4) 2_665 2_665
O9 Rb1 O15 64.74(6) 2_665 2_676
O9 Rb1 O14 86.85(6) 2_665 2_676
O9 Rb1 O3 98.76(6) 2_665 .
O9 Rb1 O7 71.40(6) 2_665 .
O9 Rb1 O8 85.98(6) 2_665 .
O9 Rb1 O1 139.72(6) 2_665 .
O15 Rb1 Rb3 33.97(4) 2_676 1_655
O15 Rb1 S3 23.36(4) 2_676 2_676
O15 Rb1 S1 81.09(5) 2_676 2_665
O15 Rb1 O14 46.48(5) 2_676 2_676
O15 Rb1 O3 121.19(5) 2_676 .
O15 Rb1 O7 118.51(6) 2_676 .
O15 Rb1 O8 150.69(5) 2_676 .
O15 Rb1 O1 74.97(6) 2_676 .
O14 Rb1 Rb3 75.17(5) 2_676 1_655
O14 Rb1 S3 23.29(4) 2_676 2_676
O14 Rb1 S1 99.61(5) 2_676 2_665
O14 Rb1 O7 158.18(5) 2_676 .
O14 Rb1 O8 138.43(6) 2_676 .
O14 Rb1 O1 64.58(6) 2_676 .
O3 Rb1 Rb3 153.66(3) . 1_655
O3 Rb1 S3 100.74(4) . 2_676
O3 Rb1 S1 91.21(4) . 2_665
O3 Rb1 O14 78.53(6) . 2_676
O3 Rb1 O7 105.84(6) . .
O3 Rb1 O8 62.28(5) . .
O3 Rb1 O1 102.30(6) . .
O7 Rb1 Rb3 98.10(5) . 1_655
O7 Rb1 S3 140.83(4) . 2_676
O7 Rb1 S1 59.39(5) . 2_665
O12 Rb1 Rb3 37.86(4) 1_655 1_655
O12 Rb1 S3 90.45(5) 1_655 2_676
O12 Rb1 S1 96.15(5) 1_655 2_665
O12 Rb1 O9 91.34(6) 1_655 2_665
O12 Rb1 O15 71.47(6) 1_655 2_676
O12 Rb1 O14 111.34(6) 1_655 2_676
O12 Rb1 O3 166.36(5) 1_655 .
O12 Rb1 O7 68.69(6) 1_655 .
O12 Rb1 O2 112.20(6) 1_655 .
O12 Rb1 O8 109.72(6) 1_655 .
O12 Rb1 O1 75.03(6) 1_655 .
O2 Rb1 Rb3 123.19(4) . 1_655
O2 Rb1 S3 106.83(4) . 2_676
O2 Rb1 S1 145.14(4) . 2_665
O2 Rb1 O9 155.95(6) . 2_665
O2 Rb1 O15 126.07(5) . 2_676
O2 Rb1 O14 88.89(5) . 2_676
O2 Rb1 O3 57.21(5) . .
O2 Rb1 O7 111.65(6) . .
O2 Rb1 O8 81.60(6) . .
O2 Rb1 O1 56.49(6) . .
O8 Rb1 Rb3 142.28(4) . 1_655
O8 Rb1 S3 153.72(4) . 2_676
O8 Rb1 S1 69.61(5) . 2_665
O8 Rb1 O7 44.20(6) . .
O1 Rb1 Rb3 67.57(5) . 1_655
O1 Rb1 S3 66.03(5) . 2_676
O1 Rb1 S1 156.02(4) . 2_665
O1 Rb1 O7 132.65(6) . .
O1 Rb1 O8 134.26(6) . .
Rb1 Rb3 Rb2 57.65(3) 1_455 2_565
S3 Rb3 Rb2 95.61(3) 2_576 2_565
S3 Rb3 Rb1 47.30(2) 2_576 1_455
O15 Rb3 Rb2 79.09(5) 2_576 2_565
O15 Rb3 Rb1 37.15(4) 2_576 1_455
O15 Rb3 S3 16.85(4) 2_576 2_576
O15 Rb3 O5 105.03(6) 2_576 .
O15 Rb3 O12 72.02(6) 2_576 .
O15 Rb3 O13 86.11(6) 2_576 .
O15 Rb3 O10 119.32(6) 2_576 .
O15 Rb3 O1 79.64(6) 2_576 2_676
O15 Rb3 O4 162.92(5) 2_576 .
O15 Rb3 O6 63.36(6) 2_576 .
O5 Rb3 Rb2 71.08(4) . 2_565
O5 Rb3 Rb1 117.80(5) . 1_455
O5 Rb3 S3 114.04(4) . 2_576
O5 Rb3 O12 113.20(6) . .
O5 Rb3 O10 99.88(6) . .
O5 Rb3 O1 102.65(6) . 2_676
O5 Rb3 O4 57.90(5) . .
O5 Rb3 O6 57.35(6) . .
O12 Rb3 Rb2 42.29(5) . 2_565
O12 Rb3 Rb1 35.23(4) . 1_455
O12 Rb3 S3 82.20(5) . 2_576
O12 Rb3 O1 138.70(6) . 2_676
O13 Rb3 Rb2 113.49(4) . 2_565
O13 Rb3 Rb1 72.14(5) . 1_455
O13 Rb3 S3 76.35(5) . 2_576
O13 Rb3 O5 168.74(5) . .
O13 Rb3 O12 71.38(6) . .
O13 Rb3 O10 75.42(6) . .
O13 Rb3 O1 77.41(6) . 2_676
O13 Rb3 O4 110.97(6) . .
O13 Rb3 O6 131.57(6) . .
O10 Rb3 Rb2 58.42(4) . 2_565
O10 Rb3 Rb1 82.32(4) . 1_455
O10 Rb3 S3 127.74(4) . 2_576
O10 Rb3 O12 47.31(5) . .
O10 Rb3 O1 145.24(5) . 2_676
O10 Rb3 O4 67.40(5) . .
O10 Rb3 O6 87.45(6) . .
O1 Rb3 Rb2 155.25(4) 2_676 2_565
O1 Rb3 Rb1 109.38(5) 2_676 1_455
O1 Rb3 S3 64.39(5) 2_676 2_576
O4 Rb3 Rb2 93.42(4) . 2_565
O4 Rb3 Rb1 146.74(4) . 1_455
O4 Rb3 S3 164.85(3) . 2_576
O4 Rb3 O12 112.51(5) . .
O4 Rb3 O1 103.45(6) . 2_676
O4 Rb3 O6 102.95(6) . .
O6 Rb3 Rb2 29.30(4) . 2_565
O6 Rb3 Rb1 60.72(5) . 1_455
O6 Rb3 S3 79.72(5) . 2_576
O6 Rb3 O12 64.06(6) . .
O6 Rb3 O1 127.08(6) . 2_676
Rb1 S3 Rb3 79.72(3) 2_676 2_576
O15 S3 Rb1 57.55(9) . 2_676
O15 S3 Rb3 34.80(8) . 2_576
O15 S3 O13 114.33(12) . .
O15 S3 C13 103.61(12) . .
O14 S3 Rb1 58.01(8) . 2_676
O14 S3 Rb3 133.71(8) . 2_576
O14 S3 O15 114.95(12) . .
O14 S3 O13 114.54(12) . .
O14 S3 C13 104.17(12) . .
O13 S3 Rb1 132.90(8) . 2_676
O13 S3 Rb3 79.60(9) . 2_576
O13 S3 C13 103.19(12) . .
C13 S3 Rb1 123.90(9) . 2_676
C13 S3 Rb3 115.46(9) . 2_576
O9 S1 Rb1 35.39(8) . 2_665
O9 S1 O8 114.50(13) . .
O9 S1 C11 103.88(13) . .
O7 S1 Rb1 88.20(10) . 2_665
O7 S1 O9 116.39(13) . .
O7 S1 O8 113.57(15) . .
O7 S1 C11 103.74(14) . .
O8 S1 Rb1 112.66(9) . 2_665
O8 S1 C11 102.45(13) . .
C11 S1 Rb1 134.49(10) . 2_665
O12 S2 Rb2 78.60(9) . 2_565
O12 S2 O10 114.25(12) . .
O12 S2 C12 103.81(13) . .
O10 S2 Rb2 117.50(9) . 2_565
O10 S2 C12 103.28(12) . .
O11 S2 Rb2 42.09(9) . 2_565
O11 S2 O12 116.01(14) . .
O11 S2 O10 113.55(14) . .
O11 S2 C12 103.87(13) . .
C12 S2 Rb2 134.21(9) . 2_565
S1 O9 Rb1 128.23(11) . 2_665
Rb3 O15 Rb1 108.88(6) 2_576 2_676
S3 O15 Rb1 99.09(10) . 2_676
S3 O15 Rb3 128.35(11) . 2_576
S3 O14 Rb1 98.71(9) . 2_676
Rb2 O3 Rb1 100.65(6) . .
C4 O3 Rb2 102.14(13) . .
C4 O3 Rb1 104.77(14) . .
C4 O3 C5 112.3(2) . .
C5 O3 Rb2 110.41(14) . .
C5 O3 Rb1 123.96(15) . .
Rb2 O7 Rb1 106.29(7) 2_665 .
S1 O7 Rb2 150.64(14) . 2_665
S1 O7 Rb1 96.47(12) . .
C8 O5 Rb3 119.75(14) . .
C8 O5 C9 112.0(2) . .
C9 O5 Rb3 119.72(15) . .
Rb1 O12 Rb3 106.91(6) 1_455 .
S2 O12 Rb1 157.89(11) . 1_455
S2 O12 Rb3 95.20(10) . .
S3 O13 Rb3 116.45(10) . .
O3 C4 C3 114.1(2) . .
C3 O2 Rb1 122.33(14) . .
C2 O2 Rb1 119.90(15) . .
C2 O2 C3 111.85(19) . .
Rb2 O8 Rb1 101.60(6) . .
S1 O8 Rb2 126.12(11) . .
S1 O8 Rb1 105.20(12) . .
Rb2 O10 Rb3 112.02(6) . .
S2 O10 Rb2 117.74(10) . .
S2 O10 Rb3 101.62(9) . .
O2 C3 C4 108.5(2) . .
Rb1 O1 Rb3 126.43(7) . 2_676
C1 O1 Rb1 101.13(15) . .
C1 O1 Rb3 123.72(16) . 2_676
Rb3 O4 Rb2 103.22(6) . .
C7 O4 Rb2 122.98(14) . .
C7 O4 Rb3 103.15(14) . .
C6 O4 Rb2 111.19(14) . .
C6 O4 Rb3 103.83(16) . .
C6 O4 C7 110.1(2) . .
Rb3 O6 Rb2 121.50(7) . 2_565
C10 O6 Rb2 126.68(16) . 2_565
C10 O6 Rb3 101.95(16) . .
Rb2 O11 Rb2 104.94(7) 2_565 .
S2 O11 Rb2 118.00(11) . 2_565
S2 O11 Rb2 87.02(12) . .
F3 C11 S1 111.84(19) . .
F3 C11 F1 106.2(2) . .
F2 C11 S1 112.2(2) . .
F2 C11 F3 108.3(3) . .
F2 C11 F1 107.0(3) . .
F1 C11 S1 111.0(2) . .
O4 C7 C8 110.2(2) . .
F4 C12 S2 110.44(18) . .
F6 C12 S2 111.00(17) . .
F6 C12 F4 108.0(2) . .
F6 C12 F5 108.0(2) . .
F5 C12 S2 111.3(2) . .
F5 C12 F4 107.9(2) . .
O5 C8 C7 109.3(2) . .
F7 C13 S3 111.42(19) . .
F7 C13 F8 107.8(2) . .
F7 C13 F9 108.6(2) . .
F8 C13 S3 110.56(19) . .
F9 C13 S3 110.59(18) . .
F9 C13 F8 107.7(2) . .
O4 C6 C5 111.6(2) . .
O5 C9 C10 109.9(2) . .
O1 C1 C2 108.6(2) . .
O2 C2 C1 109.3(2) . .
O6 C10 C9 109.5(2) . .
O3 C5 C6 110.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rb2 Rb2 5.117(2) 2_565
Rb2 Rb1 4.9268(15) 2_665
Rb2 Rb3 5.361(3) 2_565
Rb2 S2 3.7197(16) 2_565
Rb2 O3 2.983(2) .
Rb2 O7 2.853(2) 2_665
Rb2 O8 2.931(2) .
Rb2 O10 2.915(2) .
Rb2 O4 3.142(2) .
Rb2 O6 3.077(2) 2_565
Rb2 O11 3.601(3) .
Rb2 O11 2.824(2) 2_565
Rb1 Rb3 4.8085(17) 1_655
Rb1 S3 3.5915(16) 2_676
Rb1 S1 3.9911(15) 2_665
Rb1 O9 2.943(2) 2_665
Rb1 O15 3.069(2) 2_676
Rb1 O14 3.081(2) 2_676
Rb1 O3 3.077(2) .
Rb1 O7 3.296(3) .
Rb1 O12 2.899(2) 1_655
Rb1 O2 2.9366(19) .
Rb1 O8 3.087(3) .
Rb1 O1 3.086(2) .
Rb3 Rb2 5.361(3) 2_565
Rb3 Rb1 4.8085(17) 1_455
Rb3 S3 3.9018(13) 2_576
Rb3 O15 2.839(2) 2_576
Rb3 O5 2.897(2) .
Rb3 O12 3.085(2) .
Rb3 O13 2.895(2) .
Rb3 O10 2.932(2) .
Rb3 O1 3.147(2) 2_676
Rb3 O4 3.043(2) .
Rb3 O6 3.067(2) .
S3 Rb1 3.5915(15) 2_676
S3 Rb3 3.9018(13) 2_576
S3 O15 1.4423(19) .
S3 O14 1.436(2) .
S3 O13 1.445(2) .
S3 C13 1.828(3) .
S1 Rb1 3.9912(15) 2_665
S1 O9 1.433(2) .
S1 O7 1.431(2) .
S1 O8 1.448(2) .
S1 C11 1.819(3) .
S2 Rb2 3.7197(16) 2_565
S2 O12 1.437(2) .
S2 O10 1.442(2) .
S2 O11 1.434(2) .
S2 C12 1.820(3) .
O9 Rb1 2.943(2) 2_665
O15 Rb1 3.069(2) 2_676
O15 Rb3 2.839(2) 2_576
O14 Rb1 3.081(2) 2_676
O3 C4 1.427(3) .
O3 C5 1.431(3) .
F7 C13 1.324(3) .
F8 C13 1.332(3) .
O7 Rb2 2.853(2) 2_665
O5 C8 1.423(3) .
O5 C9 1.425(3) .
O12 Rb1 2.899(2) 1_455
C4 C3 1.507(4) .
O2 C3 1.427(3) .
O2 C2 1.426(3) .
F3 C11 1.326(3) .
F4 C12 1.335(3) .
F9 C13 1.331(3) .
F2 C11 1.316(3) .
F1 C11 1.327(3) .
F6 C12 1.323(3) .
O1 Rb3 3.146(2) 2_676
O1 C1 1.427(3) .
O4 C7 1.432(3) .
O4 C6 1.430(3) .
O6 Rb2 3.077(2) 2_565
O6 C10 1.419(3) .
O11 Rb2 2.824(2) 2_565
F5 C12 1.326(3) .
C7 C8 1.493(4) .
C6 C5 1.489(4) .
C9 C10 1.490(4) .
C1 C2 1.499(4) .
