#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/39/2013983.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2013983
loop_
_publ_author_name
'Xue, Lixin'
'Padgett, Clifford W.'
'DesMarteau, Darryl D.'
'Pennington, William T.'
_publ_section_title
;
 Rubidium bis(trifluoromethanesulfonyl)imidate dioxane disolvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m200
_journal_page_last               m202
_journal_paper_doi               10.1107/S0108270104005797
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Rb (C2 F6 N O4 S2)] , 2C4 H8 O2'
_chemical_formula_moiety         'Rb + , C2 F6 N O4 S2 - , 2C4 H8 O2'
_chemical_formula_sum            'C10 H16 F6 N O8 Rb S2'
_chemical_formula_weight         541.83
_chemical_name_systematic
;
Rubidium bis(trifluoromethanesulfonyl)imidate dioxane disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                94.61(3)
_cell_angle_beta                 113.08(3)
_cell_angle_gamma                115.24(3)
_cell_formula_units_Z            2
_cell_length_a                   9.732(4)
_cell_length_b                   11.310(4)
_cell_length_c                   11.638(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      17.75
_cell_measurement_theta_min      11.74
_cell_volume                     1017.7(8)
_computing_cell_refinement       'P3 Software'
_computing_data_collection       'P3 Software (Siemens, 1989)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nicolet R3mV'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.1062
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3805
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.727
_exptl_absorpt_correction_T_max  0.492
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_type   'empirical via \y scan'
_exptl_absorpt_process_details   '(P3 Software; Siemens, 1989)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.286
_refine_ls_extinction_coef       0.0148(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3576
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0032P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                2092
_reflns_number_total             3576
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fr1471.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2013983
_cod_database_fobs_code          2013983
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Rb1 0.46063(7) 0.72582(5) 0.20998(5) 0.05530(19) Uani d . 1 . . Rb
S1 0.23225(17) 0.33945(12) -0.05608(12) 0.0566(4) Uani d . 1 . . S
S2 0.05932(18) 0.47957(13) -0.16469(12) 0.0610(4) Uani d . 1 . . S
F1 -0.0149(5) 0.0948(3) -0.1048(4) 0.1271(15) Uani d . 1 . . F
F2 0.1988(5) 0.1770(3) 0.0861(4) 0.1161(13) Uani d . 1 . . F
F3 0.0231(6) 0.2509(4) 0.0410(4) 0.1433(18) Uani d . 1 . . F
F4 0.2720(7) 0.5780(5) -0.2583(5) 0.175(2) Uani d . 1 . . F
F5 0.0780(7) 0.6332(4) -0.3143(3) 0.151(2) Uani d . 1 . . F
F6 0.0110(7) 0.4317(4) -0.4015(3) 0.153(2) Uani d . 1 . . F
O1 0.3509(4) 0.4519(3) 0.0590(3) 0.0664(10) Uani d . 1 . . O
O2 0.2961(5) 0.2712(3) -0.1121(4) 0.0850(12) Uani d . 1 . . O
O3 0.1759(5) 0.5980(3) -0.0537(3) 0.0762(11) Uani d . 1 . . O
O4 -0.1204(5) 0.4287(4) -0.2181(4) 0.0985(14) Uani d . 1 . . O
O5 0.5583(5) 0.9821(4) 0.1248(3) 0.0790(11) Uani d . 1 . . O
O6 0.8263(5) 0.9252(5) 0.4049(4) 0.0918(13) Uani d . 1 . . O
O7 0.4447(6) 0.9312(5) 0.3744(4) 0.140(2) Uani d . 1 . . O
O8 0.5239(8) 0.5916(6) 0.4292(5) 0.1274(19) Uani d D 1 . . O
N1 0.0916(6) 0.3555(4) -0.1651(4) 0.0816(15) Uani d . 1 . . N
C1 0.0991(9) 0.2084(6) -0.0066(7) 0.0821(18) Uani d . 1 . . C
C2 0.1120(12) 0.5313(7) -0.2913(7) 0.107(3) Uani d . 1 . . C
C3 0.6649(7) 1.0213(6) 0.0632(5) 0.0778(17) Uani d . 1 . . C
H3A 0.7440 0.9862 0.0918 0.093 Uiso calc R 1 . . H
H3B 0.7324 1.1203 0.0890 0.093 Uiso calc R 1 . . H
C4 0.5595(8) 0.9676(6) -0.0811(5) 0.0834(18) Uani d . 1 . . C
H4A 0.6342 0.9959 -0.1212 0.100 Uiso calc R 1 . . H
H4B 0.4959 0.8683 -0.1075 0.100 Uiso calc R 1 . . H
C5 0.9167(8) 0.8604(6) 0.4636(7) 0.105(2) Uani d . 1 . . C
H5A 0.9661 0.8412 0.4116 0.126 Uiso calc R 1 . . H
H5B 0.8389 0.7743 0.4686 0.126 Uiso calc R 1 . . H
C6 1.0576(9) 0.9515(8) 0.5987(6) 0.103(2) Uani d . 1 . . C
H6A 1.0072 0.9693 0.6505 0.124 Uiso calc R 1 . . H
H6B 1.1182 0.9050 0.6405 0.124 Uiso calc R 1 . . H
C7 0.3300(8) 0.9096(8) 0.4247(7) 0.147(4) Uani d . 1 . . C
H7A 0.2324 0.8173 0.3819 0.176 Uiso calc R 1 . . H
H7B 0.2876 0.9735 0.4100 0.176 Uiso calc R 1 . . H
C8 0.4236(12) 0.9305(8) 0.5657(8) 0.138(3) Uani d . 1 . . C
H8A 0.3453 0.9085 0.6027 0.166 Uiso calc R 1 . . H
H8B 0.4731 0.8712 0.5804 0.166 Uiso calc R 1 . . H
C9 0.604(3) 0.6334(10) 0.5686(15) 0.162(12) Uani d PD 0.50 . . C
H9A 0.6465 0.7296 0.6057 0.194 Uiso d PR 0.50 . . H
H9B 0.7183 0.6500 0.5893 0.194 Uiso d PR 0.50 . . H
C10 0.483(4) 0.5331(18) 0.6064(18) 0.204(16) Uani d PD 0.50 . . C
H10A 0.3643 0.5120 0.5722 0.245 Uiso d PR 0.50 . . H
H10B 0.5366 0.5630 0.7011 0.245 Uiso d PR 0.50 . . H
C9' 0.483(3) 0.6076(16) 0.5339(17) 0.154(12) Uani d PD 0.50 . . C
H9C 0.3673 0.5758 0.5223 0.185 Uiso d PR 0.50 . . H
H9D 0.5265 0.7039 0.5717 0.185 Uiso d PR 0.50 . . H
C10' 0.581(3) 0.5546(14) 0.6315(8) 0.181(15) Uani d PD 0.50 . . C
H10C 0.5927 0.5810 0.7176 0.217 Uiso d PR 0.50 . . H
H10D 0.6947 0.5860 0.6388 0.217 Uiso d PR 0.50 . . H
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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
4 -6 0
-2 -3 2
-1 3 4
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_3
_geom_angle
_geom_angle_publ_flag
O3 Rb1 O1 . . 59.33(10) ?
O3 Rb1 O6 . . 152.44(12) ?
O1 Rb1 O6 . . 122.85(12) ?
O3 Rb1 O7 . . 113.61(13) ?
O1 Rb1 O7 . . 156.31(13) ?
O6 Rb1 O7 . . 74.68(13) ?
O3 Rb1 O2 . 2_665 90.85(11) ?
O1 Rb1 O2 . 2_665 67.40(10) ?
O6 Rb1 O2 . 2_665 68.50(11) ?
O7 Rb1 O2 . 2_665 136.21(13) ?
O3 Rb1 O5 . . 84.12(11) ?
O1 Rb1 O5 . . 126.37(10) ?
O6 Rb1 O5 . . 73.60(13) ?
O7 Rb1 O5 . . 71.22(14) ?
O2 Rb1 O5 2_665 . 76.24(11) ?
O3 Rb1 O4 . 2_565 70.18(11) ?
O1 Rb1 O4 . 2_565 82.65(11) ?
O6 Rb1 O4 . 2_565 135.93(12) ?
O7 Rb1 O4 . 2_565 73.86(13) ?
O2 Rb1 O4 2_665 2_565 149.87(10) ?
O5 Rb1 O4 . 2_565 122.64(11) ?
O3 Rb1 O8 . . 126.86(13) ?
O1 Rb1 O8 . . 79.78(14) ?
O6 Rb1 O8 . . 77.52(15) ?
O7 Rb1 O8 . . 90.00(18) ?
O2 Rb1 O8 2_665 . 103.99(16) ?
O5 Rb1 O8 . . 148.77(14) ?
O4 Rb1 O8 2_565 . 72.43(15) ?
O1 S1 O2 . . 118.8(2) y
O1 S1 N1 . . 116.9(2) ?
O2 S1 N1 . . 110.3(2) ?
O1 S1 C1 . . 104.8(3) y
O2 S1 C1 . . 102.9(3) y
N1 S1 C1 . . 100.0(3) y
O4 S2 O3 . . 119.4(2) y
O4 S2 N1 . . 108.6(3) ?
O3 S2 N1 . . 117.9(2) ?
O4 S2 C2 . . 105.4(4) y
O3 S2 C2 . . 104.0(3) y
N1 S2 C2 . . 98.3(3) y
S1 O1 Rb1 . . 148.5(2) ?
S1 O2 Rb1 . 2_665 151.6(2) ?
S2 O3 Rb1 . . 148.4(2) ?
S2 O4 Rb1 . 2_565 151.1(2) ?
C3 O5 C4 . 2_675 109.3(4) ?
C3 O5 Rb1 . . 123.7(3) ?
C4 O5 Rb1 2_675 . 119.9(3) ?
C6 O6 C5 2_776 . 107.9(5) ?
C6 O6 Rb1 2_776 . 130.2(4) ?
C5 O6 Rb1 . . 112.2(4) ?
C7 O7 C8 . 2_676 106.9(5) ?
C7 O7 Rb1 . . 128.9(5) ?
C8 O7 Rb1 2_676 . 123.4(5) ?
C10 O8 C9 2_666 . 105.7(12) ?
C9 O8 C10' . 2_666 114.7(6) ?
C10 O8 C9' 2_666 . 115.0(7) ?
C10' O8 C9' 2_666 . 101.2(11) ?
C10 O8 Rb1 2_666 . 114.4(8) ?
C9 O8 Rb1 . . 137.3(7) ?
C10' O8 Rb1 2_666 . 107.0(5) ?
C9' O8 Rb1 . . 124.4(6) ?
S1 N1 S2 . . 128.6(3) y
F3 C1 F1 . . 110.5(6) ?
F3 C1 F2 . . 107.8(6) ?
F1 C1 F2 . . 106.8(5) ?
F3 C1 S1 . . 111.4(4) ?
F1 C1 S1 . . 111.2(5) ?
F2 C1 S1 . . 108.9(5) ?
F4 C2 F6 . . 112.0(8) ?
F4 C2 F5 . . 107.2(7) ?
F6 C2 F5 . . 105.8(6) ?
F4 C2 S2 . . 113.0(6) ?
F6 C2 S2 . . 110.7(5) ?
F5 C2 S2 . . 107.8(6) ?
O5 C3 C4 . . 110.9(5) ?
O5 C3 H3A . . 109.5 ?
C4 C3 H3A . . 109.5 ?
O5 C3 H3B . . 109.5 ?
C4 C3 H3B . . 109.5 ?
H3A C3 H3B . . 108.0 ?
O5 C4 C3 2_675 . 110.1(5) ?
O5 C4 H4A 2_675 . 109.6 ?
C3 C4 H4A . . 109.6 ?
O5 C4 H4B 2_675 . 109.6 ?
C3 C4 H4B . . 109.6 ?
H4A C4 H4B . . 108.2 ?
O6 C5 C6 . . 109.4(5) ?
O6 C5 Rb1 . . 47.6(3) ?
C6 C5 Rb1 . . 146.8(4) ?
O6 C5 H5A . . 109.8 ?
C6 C5 H5A . . 109.8 ?
O6 C5 H5B . . 109.8 ?
C6 C5 H5B . . 109.8 ?
H5A C5 H5B . . 108.2 ?
O6 C6 C5 2_776 . 111.4(5) ?
O6 C6 H6A 2_776 . 109.3 ?
C5 C6 H6A . . 109.3 ?
O6 C6 H6B 2_776 . 109.3 ?
C5 C6 H6B . . 109.3 ?
H6A C6 H6B . . 108.0 ?
O7 C7 C8 . . 107.7(6) ?
O7 C7 H7A . . 110.2 ?
C8 C7 H7A . . 110.2 ?
O7 C7 H7B . . 110.2 ?
C8 C7 H7B . . 110.2 ?
H7A C7 H7B . . 108.5 ?
O7 C8 C7 2_676 . 108.3(7) ?
O7 C8 H8A 2_676 . 110.0 ?
C7 C8 H8A . . 110.0 ?
O7 C8 H8B 2_676 . 110.0 ?
C7 C8 H8B . . 110.0 ?
H8A C8 H8B . . 108.4 ?
O8 C9 C10 . . 107.0(12) ?
O8 C9 H9A . . 113.0 ?
C10 C9 H9A . . 117.2 ?
O8 C9 H9B . . 100.1 ?
C10 C9 H9B . . 126.0 ?
H9A C9 H9B . . 92.1 ?
O8 C10 C9 2_666 . 106.5(13) ?
O8 C10 H10A 2_666 . 105.9 ?
C9 C10 H10A . . 121.9 ?
O8 C10 H10B 2_666 . 106.9 ?
C9 C10 H10B . . 106.9 ?
H10A C10 H10B . . 107.8 ?
O8 C9' C10' . . 102.6(11) ?
O8 C9' H9C . . 124.7 ?
C10' C9' H9C . . 113.0 ?
O8 C9' H9D . . 109.5 ?
C10' C9' H9D . . 110.5 ?
H9C C9' H9D . . 96.2 ?
O8 C10' C9' 2_666 . 102.1(12) ?
O8 C10' H10C 2_666 . 112.0 ?
C9' C10' H10C . . 112.7 ?
O8 C10' H10D 2_666 . 109.7 ?
C9' C10' H10D . . 110.9 ?
H10C C10' H10D . . 109.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rb1 O3 . 2.897(4) ?
Rb1 O1 . 2.942(3) ?
Rb1 O6 . 2.983(4) ?
Rb1 O7 . 2.984(5) ?
Rb1 O2 2_665 2.993(4) ?
Rb1 O5 . 3.023(4) ?
Rb1 O4 2_565 3.060(4) ?
Rb1 O8 . 3.063(4) ?
S1 O1 . 1.416(3) y
S1 O2 . 1.433(3) y
S1 N1 . 1.550(4) y
S1 C1 . 1.814(6) y
S2 O4 . 1.417(4) y
S2 O3 . 1.424(3) y
S2 N1 . 1.563(4) y
S2 C2 . 1.803(7) y
F1 C1 . 1.319(6) ?
F2 C1 . 1.329(6) ?
F3 C1 . 1.291(7) ?
F4 C2 . 1.283(9) ?
F5 C2 . 1.348(8) ?
F6 C2 . 1.310(7) ?
O5 C3 . 1.424(6) ?
O5 C4 2_675 1.429(6) ?
O6 C6 2_776 1.388(7) ?
O6 C5 . 1.391(7) ?
O7 C7 . 1.398(7) ?
O7 C8 2_676 1.411(8) ?
O8 C10 2_666 1.402(16) ?
O8 C9 . 1.426(14) ?
O8 C10' 2_666 1.443(14) ?
O8 C9' . 1.444(14) ?
C3 C4 . 1.482(6) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.502(7) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 C8 . 1.469(8) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.486(17) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9699 ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C9' C10' . 1.521(17) ?
C9' H9C . 0.9700 ?
C9' H9D . 0.9700 ?
C10' H10C . 0.9700 ?
C10' H10D . 0.9700 ?
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_4
_geom_torsion
O2 S1 O1 Rb1 . . 140.8(4)
N1 S1 O1 Rb1 . . 4.6(5)
C1 S1 O1 Rb1 . . -105.0(4)
O3 Rb1 O1 S1 . . -5.3(4)
O6 Rb1 O1 S1 . . -152.9(4)
O7 Rb1 O1 S1 . . 73.6(5)
O2 Rb1 O1 S1 2_665 . -110.7(4)
O5 Rb1 O1 S1 . . -59.5(4)
O4 Rb1 O1 S1 2_565 . 65.9(4)
O8 Rb1 O1 S1 . . 139.3(4)
O1 S1 O2 Rb1 . 2_665 -50.4(5)
N1 S1 O2 Rb1 . 2_665 88.5(5)
C1 S1 O2 Rb1 . 2_665 -165.5(5)
O4 S2 O3 Rb1 . . 126.6(4)
N1 S2 O3 Rb1 . . -8.8(6)
C2 S2 O3 Rb1 . . -116.3(5)
O1 Rb1 O3 S2 . . 7.8(4)
O6 Rb1 O3 S2 . . 110.9(4)
O7 Rb1 O3 S2 . . -146.7(4)
O2 Rb1 O3 S2 2_665 . 70.7(4)
O5 Rb1 O3 S2 . . 146.8(4)
O4 Rb1 O3 S2 2_565 . -85.4(4)
O8 Rb1 O3 S2 . . -37.5(5)
O3 S2 O4 Rb1 . 2_565 -76.1(5)
N1 S2 O4 Rb1 . 2_565 63.1(5)
C2 S2 O4 Rb1 . 2_565 167.6(5)
O3 Rb1 O5 C3 . . -88.2(4)
O1 Rb1 O5 C3 . . -43.7(4)
O6 Rb1 O5 C3 . . 75.4(4)
O7 Rb1 O5 C3 . . 154.4(4)
O2 Rb1 O5 C3 2_665 . 4.1(4)
O4 Rb1 O5 C3 2_565 . -150.1(4)
O8 Rb1 O5 C3 . . 98.5(5)
O3 Rb1 O5 C4 . 2_675 59.4(4)
O1 Rb1 O5 C4 . 2_675 103.9(4)
O6 Rb1 O5 C4 . 2_675 -137.0(4)
O7 Rb1 O5 C4 . 2_675 -58.0(4)
O2 Rb1 O5 C4 2_665 2_675 151.7(4)
O4 Rb1 O5 C4 2_565 2_675 -2.5(4)
O8 Rb1 O5 C4 . 2_675 -113.9(4)
O3 Rb1 O6 C6 . 2_776 25.5(6)
O1 Rb1 O6 C6 . 2_776 111.2(5)
O7 Rb1 O6 C6 . 2_776 -86.4(5)
O2 Rb1 O6 C6 2_665 2_776 69.5(5)
O5 Rb1 O6 C6 . 2_776 -11.9(5)
O4 Rb1 O6 C6 2_565 2_776 -132.2(5)
O8 Rb1 O6 C6 . 2_776 -179.8(5)
O3 Rb1 O6 C5 . . -115.7(4)
O1 Rb1 O6 C5 . . -30.1(4)
O7 Rb1 O6 C5 . . 132.4(4)
O2 Rb1 O6 C5 2_665 . -71.8(4)
O5 Rb1 O6 C5 . . -153.1(4)
O4 Rb1 O6 C5 2_565 . 86.6(4)
O8 Rb1 O6 C5 . . 38.9(4)
O3 Rb1 O7 C7 . . 69.9(6)
O1 Rb1 O7 C7 . . 2.8(8)
O6 Rb1 O7 C7 . . -138.0(6)
O2 Rb1 O7 C7 2_665 . -171.4(6)
O5 Rb1 O7 C7 . . 144.4(6)
O4 Rb1 O7 C7 2_565 . 10.7(6)
O8 Rb1 O7 C7 . . -61.0(6)
O3 Rb1 O7 C8 . 2_676 -121.8(6)
O1 Rb1 O7 C8 . 2_676 171.1(5)
O6 Rb1 O7 C8 . 2_676 30.2(6)
O2 Rb1 O7 C8 2_665 2_676 -3.2(7)
O5 Rb1 O7 C8 . 2_676 -47.3(6)
O4 Rb1 O7 C8 2_565 2_676 179.0(6)
O8 Rb1 O7 C8 . 2_676 107.3(6)
O3 Rb1 O8 C10 . 2_666 50.9(14)
O1 Rb1 O8 C10 . 2_666 12.4(13)
O6 Rb1 O8 C10 . 2_666 -114.8(13)
O7 Rb1 O8 C10 . 2_666 170.9(13)
O2 Rb1 O8 C10 2_665 2_666 -51.0(13)
O5 Rb1 O8 C10 . 2_666 -137.5(13)
O4 Rb1 O8 C10 2_565 2_666 97.9(13)
O3 Rb1 O8 C9 . . -150.6(15)
O1 Rb1 O8 C9 . . 170.9(15)
O6 Rb1 O8 C9 . . 43.7(15)
O7 Rb1 O8 C9 . . -30.6(15)
O2 Rb1 O8 C9 2_665 . 107.5(15)
O5 Rb1 O8 C9 . . 21.0(16)
O4 Rb1 O8 C9 2_565 . -103.6(15)
O3 Rb1 O8 C10' . 2_666 17.1(13)
O1 Rb1 O8 C10' . 2_666 -21.3(12)
O6 Rb1 O8 C10' . 2_666 -148.5(12)
O7 Rb1 O8 C10' . 2_666 137.2(12)
O2 Rb1 O8 C10' 2_665 2_666 -84.7(12)
O5 Rb1 O8 C10' . 2_666 -171.2(12)
O4 Rb1 O8 C10' 2_565 2_666 64.1(12)
C5 Rb1 O8 C10' . 2_666 -134.4(13)
O3 Rb1 O8 C9' . . -100.0(12)
O1 Rb1 O8 C9' . . -138.5(12)
O6 Rb1 O8 C9' . . 94.3(12)
O7 Rb1 O8 C9' . . 20.0(12)
O2 Rb1 O8 C9' 2_665 . 158.1(12)
O5 Rb1 O8 C9' . . 71.6(12)
O4 Rb1 O8 C9' 2_565 . -53.0(12)
O1 S1 N1 S2 . . -1.4(5)
O2 S1 N1 S2 . . -141.2(4)
C1 S1 N1 S2 . . 110.9(4)
O4 S2 N1 S1 . . -136.9(4)
O3 S2 N1 S1 . . 3.0(5)
C2 S2 N1 S1 . . 113.7(5)
O1 S1 C1 F3 . . 58.3(6)
O2 S1 C1 F3 . . -176.8(5)
N1 S1 C1 F3 . . -63.1(6)
O1 S1 C1 F1 . . -177.9(4)
O2 S1 C1 F1 . . -53.1(5)
N1 S1 C1 F1 . . 60.6(5)
O1 S1 C1 F2 . . -60.5(5)
O2 S1 C1 F2 . . 64.4(5)
N1 S1 C1 F2 . . 178.1(4)
O4 S2 C2 F4 . . -178.8(6)
O3 S2 C2 F4 . . 54.8(7)
N1 S2 C2 F4 . . -66.8(6)
O4 S2 C2 F6 . . -52.3(7)
O3 S2 C2 F6 . . -178.7(6)
N1 S2 C2 F6 . . 59.7(7)
O4 S2 C2 F5 . . 63.0(6)
O3 S2 C2 F5 . . -63.5(6)
N1 S2 C2 F5 . . 174.9(5)
C4 O5 C3 C4 2_675 . -58.4(6)
Rb1 O5 C3 C4 . . 92.1(4)
O5 C3 C4 O5 . 2_675 58.9(6)
C6 O6 C5 C6 2_776 . 58.6(7)
Rb1 O6 C5 C6 . . -151.5(4)
C6 O6 C5 Rb1 2_776 . -149.9(6)
O6 C5 C6 O6 . 2_776 -60.8(8)
C8 O7 C7 C8 2_676 . -63.8(9)
Rb1 O7 C7 C8 . . 106.0(6)
O7 C7 C8 O7 . 2_676 64.7(9)
C10 O8 C9 C10 2_666 . -67(2)
Rb1 O8 C9 C10 . . 133.6(12)
O8 C9 C10 O8 . 2_666 67(2)
Rb1 O8 C9' C10' . . -165.4(9)
O8 C9' C10' O8 . 2_666 -75.4(17)
