#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:18:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179889 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/85/7018598.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_7018598
loop_
_publ_author_name
'Neuschulz, Kai'
'Penning, Miriam'
'Groß, Lynn'
'Klüner, Thorsten'
'Wickleder, Mathias S.'
_publ_section_title
;
 Opening the paddlewheel: unusual coordination of [Mo(2)] dumbbells in the
 chain structures of A[Mo(2)(CF(3)SO(3))(5)]·2CF(3)SO(3)H (A = Na,
 Rb, Cs).
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4685
_journal_page_last               4691
_journal_paper_doi               10.1039/c2dt12196d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         ' (Rb+), (Mo2+)2, (CF3SO3 -)5, (CF3SO3H)2 '
_chemical_formula_sum            'C7 H F21 Mo2 O21 Rb S7'
_chemical_formula_weight         1321.85
_chemical_name_common
;
Rubidium-dimolybdenum(II)-penta(trifluormethanesulfonate)-
trifluormethanesulfonic acid
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.376(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5610(14)
_cell_length_b                   14.8174(13)
_cell_length_c                   11.6201(14)
_cell_measurement_reflns_used    142
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     1840.7(4)
_computing_cell_refinement       'IPDS I (Stoe & Cie)'
_computing_data_collection       'IPDS I (Stoe & Cie)'
_computing_data_reduction        'X-RED 1.22 (Stoe & Cie 2001)'
_computing_molecular_graphics    'Diamond 3.2e (Brandenburg 2010)'
_computing_publication_material  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'IPDS-I, Stoe & Cie'
_diffrn_measurement_method       'φ Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1382
_diffrn_reflns_av_sigmaI/netI    0.2091
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23119
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    2.572
_exptl_absorpt_correction_T_max  0.9252
_exptl_absorpt_correction_T_min  0.8265
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED 1.22 (Stoe & Cie 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.594
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3822
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.594
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0073P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                1666
_reflns_number_total             3822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12196d.txt
_cod_data_source_block           c:\rbmotfms\rbmotfms
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7018598
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.97678(5) 0.17779(4) 0.56213(6) 0.02629(14) Uani 1 1 d .
Rb1 Rb 1.03884(8) 0.2500 0.09317(9) 0.0362(2) Uani 1 2 d S
S2 S 0.81847(19) 0.2500 0.7110(2) 0.0294(5) Uani 1 2 d S
S1 S 1.1908(2) 0.2500 0.8094(2) 0.0305(5) Uani 1 2 d S
S3 S 0.8066(2) 0.2500 0.3046(2) 0.0339(6) Uani 1 2 d S
S4 S 1.13398(13) 0.07150(10) 0.41276(15) 0.0289(4) Uani 1 1 d .
O32 O 0.8250(3) 0.1684(3) 0.3820(4) 0.0350(10) Uani 1 1 d .
O43 O 1.1044(4) 0.1504(3) 0.4700(4) 0.0313(11) Uani 1 1 d .
O22 O 0.8478(3) 0.1698(3) 0.6541(4) 0.0309(10) Uani 1 1 d .
O12 O 1.1301(3) 0.1686(3) 0.7406(4) 0.0321(10) Uani 1 1 d .
O11 O 1.2136(5) 0.2500 0.9360(5) 0.0377(15) Uani 1 2 d S
F231 F 0.6083(3) 0.1779(3) 0.6952(4) 0.0582(11) Uani 1 1 d .
O41 O 1.0659(4) -0.0069(3) 0.4155(4) 0.0374(12) Uani 1 1 d .
O21 O 0.8623(5) 0.2500 0.8413(6) 0.0344(15) Uani 1 2 d S
F232 F 0.5986(5) 0.2500 0.5321(6) 0.0636(17) Uani 1 2 d S
F443 F 1.3031(5) 0.0336(3) 0.6310(5) 0.0858(16) Uani 1 1 d .
F442 F 1.3383(4) -0.0241(3) 0.4770(5) 0.0884(18) Uani 1 1 d .
F441 F 1.3689(4) 0.1173(3) 0.5182(5) 0.0830(17) Uani 1 1 d .
F131 F 1.4076(3) 0.1782(3) 0.8482(4) 0.0612(11) Uani 1 1 d .
F332 F 0.6094(4) 0.1776(4) 0.1392(4) 0.0771(13) Uani 1 1 d .
F132 F 1.3281(4) 0.2500 0.6770(5) 0.0481(14) Uani 1 2 d S
O42 O 1.1414(4) 0.0936(3) 0.2961(4) 0.0409(12) Uani 1 1 d .
O31 O 0.8670(5) 0.2500 0.2199(6) 0.0414(16) Uani 1 2 d S
S5 S 1.17420(17) -0.01006(12) 0.03275(18) 0.0403(4) Uani 1 1 d D
O53 O 1.1842(5) -0.0390(3) 0.1616(4) 0.0441(13) Uani 1 1 d D
H531 H 1.165(6) -0.007(4) 0.200(5) 0.053 Uiso 1 1 d D
F331 F 0.5729(5) 0.2500 0.2804(6) 0.074(2) Uani 1 2 d S
O52 O 1.1088(4) 0.0712(3) -0.0029(4) 0.0463(12) Uani 1 1 d .
O51 O 1.1442(5) -0.0845(3) -0.0446(5) 0.0664(16) Uani 1 1 d .
F541 F 1.4092(4) -0.0535(4) 0.1128(6) 0.108(2) Uani 1 1 d .
F543 F 1.3515(5) 0.0339(4) -0.0403(6) 0.110(2) Uani 1 1 d .
C23 C 0.6452(9) 0.2500 0.6522(10) 0.039(2) Uani 1 2 d S
C13 C 1.3431(9) 0.2500 0.7945(9) 0.040(2) Uani 1 2 d S
F542 F 1.3755(4) 0.0847(5) 0.1406(7) 0.110(2) Uani 1 1 d .
C33 C 0.6368(10) 0.2500 0.2095(11) 0.051(3) Uani 1 2 d S
C44 C 1.2990(7) 0.0481(6) 0.5166(9) 0.059(2) Uani 1 1 d .
C54 C 1.3405(8) 0.0163(6) 0.0672(11) 0.067(3) 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
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
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'
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'
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
Mo1 Mo1 O22 93.18(12) 4_565 .
Mo1 Mo1 O12 93.62(12) 4_565 .
O22 Mo1 O12 89.44(14) . .
Mo1 Mo1 O32 93.70(12) 4_565 .
O22 Mo1 O32 90.96(15) . .
O12 Mo1 O32 172.63(16) . .
Mo1 Mo1 O43 100.79(10) 4_565 .
O22 Mo1 O43 166.03(15) . .
O12 Mo1 O43 89.92(15) . .
O32 Mo1 O43 87.92(15) . .
O21 Rb1 O31 99.24(17) 1_554 .
O21 Rb1 O52 79.27(10) 1_554 4_565
O31 Rb1 O52 120.52(8) . 4_565
O21 Rb1 O52 79.27(10) 1_554 .
O31 Rb1 O52 120.52(8) . .
O52 Rb1 O52 117.49(16) 4_565 .
O21 Rb1 O51 69.35(12) 1_554 3_755
O31 Rb1 O51 62.96(11) . 3_755
O52 Rb1 O51 148.36(14) 4_565 3_755
O52 Rb1 O51 61.25(12) . 3_755
O21 Rb1 O51 69.35(12) 1_554 2_755
O31 Rb1 O51 62.96(11) . 2_755
O52 Rb1 O51 61.25(12) 4_565 2_755
O52 Rb1 O51 148.36(14) . 2_755
O51 Rb1 O51 102.4(2) 3_755 2_755
O21 Rb1 O42 132.45(8) 1_554 4_565
O31 Rb1 O42 75.99(11) . 4_565
O52 Rb1 O42 64.61(11) 4_565 4_565
O52 Rb1 O42 144.23(12) . 4_565
O51 Rb1 O42 137.15(12) 3_755 4_565
O51 Rb1 O42 66.58(13) 2_755 4_565
O21 Rb1 O42 132.45(8) 1_554 .
O31 Rb1 O42 75.99(11) . .
O52 Rb1 O42 144.23(12) 4_565 .
O52 Rb1 O42 64.61(11) . .
O51 Rb1 O42 66.58(13) 3_755 .
O51 Rb1 O42 137.15(12) 2_755 .
O42 Rb1 O42 93.00(16) 4_565 .
O21 Rb1 O11 77.02(15) 1_554 1_554
O31 Rb1 O11 176.25(17) . 1_554
O52 Rb1 O11 59.09(8) 4_565 1_554
O52 Rb1 O11 59.09(8) . 1_554
O51 Rb1 O11 115.18(10) 3_755 1_554
O51 Rb1 O11 115.18(10) 2_755 1_554
O42 Rb1 O11 106.48(10) 4_565 1_554
O42 Rb1 O11 106.48(10) . 1_554
O21 S2 O22 116.0(2) . 4_565
O21 S2 O22 116.0(2) . .
O22 S2 O22 108.9(3) 4_565 .
O21 S2 C23 107.1(4) . .
O22 S2 C23 103.7(2) 4_565 .
O22 S2 C23 103.7(2) . .
O11 S1 O12 115.7(2) . 4_565
O11 S1 O12 115.7(2) . .
O12 S1 O12 110.3(3) 4_565 .
O11 S1 C13 107.4(4) . .
O12 S1 C13 103.0(2) 4_565 .
O12 S1 C13 103.0(2) . .
O31 S3 O32 115.6(2) . 4_565
O31 S3 O32 115.6(2) . .
O32 S3 O32 110.4(4) 4_565 .
O31 S3 C33 106.1(5) . .
O32 S3 C33 103.8(3) 4_565 .
O32 S3 C33 103.8(3) . .
O41 S4 O42 116.4(3) . .
O41 S4 O43 115.1(2) . .
O42 S4 O43 111.1(3) . .
O41 S4 C44 106.0(4) . .
O42 S4 C44 103.9(4) . .
O43 S4 C44 102.4(3) . .
S3 O32 Mo1 114.4(2) . .
S4 O43 Mo1 134.6(2) . .
S2 O22 Mo1 120.4(2) . .
S1 O12 Mo1 121.2(3) . .
S1 O11 Rb1 134.2(3) . 1_556
S2 O21 Rb1 158.3(3) . 1_556
S4 O42 Rb1 136.6(2) . .
S3 O31 Rb1 167.8(4) . .
O51 S5 O52 121.4(3) . .
O51 S5 O53 108.8(3) . .
O52 S5 O53 111.4(3) . .
O51 S5 C54 107.0(4) . .
O52 S5 C54 106.5(3) . .
O53 S5 C54 99.4(4) . .
S5 O52 Rb1 144.6(3) . .
S5 O51 Rb1 136.4(3) . 3_755
F232 C23 F231 110.3(6) . 4_565
F232 C23 F231 110.3(6) . .
F231 C23 F231 108.4(8) 4_565 .
F232 C23 S2 110.3(6) . .
F231 C23 S2 108.7(5) 4_565 .
F231 C23 S2 108.7(5) . .
F132 C13 F131 108.8(5) . 4_565
F132 C13 F131 108.8(5) . .
F131 C13 F131 108.2(8) 4_565 .
F132 C13 S1 110.4(6) . .
F131 C13 S1 110.3(5) 4_565 .
F131 C13 S1 110.3(5) . .
F331 C33 F332 109.5(6) . 4_565
F331 C33 F332 109.5(6) . .
F332 C33 F332 109.7(10) 4_565 .
F331 C33 S3 110.6(8) . .
F332 C33 S3 108.8(5) 4_565 .
F332 C33 S3 108.8(5) . .
F441 C44 F442 110.6(7) . .
F441 C44 F443 109.1(7) . .
F442 C44 F443 109.5(8) . .
F441 C44 S4 109.9(6) . .
F442 C44 S4 109.3(5) . .
F443 C44 S4 108.4(5) . .
F542 C54 F541 111.7(9) . .
F542 C54 F543 110.5(8) . .
F541 C54 F543 106.3(7) . .
F542 C54 S5 110.3(6) . .
F541 C54 S5 110.3(6) . .
F543 C54 S5 107.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo1 2.1398(11) 4_565
Mo1 O22 2.143(3) .
Mo1 O12 2.159(4) .
Mo1 O32 2.164(4) .
Mo1 O43 2.166(4) .
Rb1 O21 2.861(6) 1_554
Rb1 O31 2.889(5) .
Rb1 O52 3.100(5) 4_565
Rb1 O52 3.100(5) .
Rb1 O51 3.146(5) 3_755
Rb1 O51 3.146(5) 2_755
Rb1 O42 3.195(5) 4_565
Rb1 O42 3.195(5) .
Rb1 O11 3.198(6) 1_554
S2 O21 1.401(6) .
S2 O22 1.462(4) 4_565
S2 O22 1.462(4) .
S2 C23 1.854(9) .
S1 O11 1.392(6) .
S1 O12 1.470(4) 4_565
S1 O12 1.470(4) .
S1 C13 1.833(10) .
S3 O31 1.407(6) .
S3 O32 1.473(5) 4_565
S3 O32 1.473(5) .
S3 C33 1.849(11) .
S4 O41 1.410(4) .
S4 O42 1.429(4) .
S4 O43 1.449(4) .
S4 C44 1.861(8) .
O11 Rb1 3.198(6) 1_556
F231 C23 1.317(6) .
O21 Rb1 2.861(6) 1_556
F232 C23 1.290(11) .
F443 C44 1.330(10) .
F442 C44 1.312(8) .
F441 C44 1.301(9) .
F131 C13 1.313(6) .
F332 C33 1.312(7) .
F132 C13 1.309(10) .
S5 O51 1.381(5) .
S5 O52 1.398(5) .
S5 O53 1.519(5) .
S5 C54 1.850(8) .
F331 C33 1.299(11) .
O51 Rb1 3.146(5) 3_755
F541 C54 1.289(9) .
F543 C54 1.328(11) .
C23 F231 1.317(6) 4_565
C13 F131 1.313(6) 4_565
F542 C54 1.287(10) .
C33 F332 1.312(7) 4_565
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O31 S3 O32 Mo1 94.4(4) . .
O32 S3 O32 Mo1 -39.1(4) 4_565 .
C33 S3 O32 Mo1 -149.8(3) . .
Mo1 Mo1 O32 S3 21.1(2) 4_565 .
O22 Mo1 O32 S3 114.4(3) . .
O12 Mo1 O32 S3 -152.6(11) . .
O43 Mo1 O32 S3 -79.5(3) . .
O41 S4 O43 Mo1 0.2(5) . .
O42 S4 O43 Mo1 135.2(4) . .
C44 S4 O43 Mo1 -114.3(5) . .
Mo1 Mo1 O43 S4 -165.0(3) 4_565 .
O22 Mo1 O43 S4 14.0(10) . .
O12 Mo1 O43 S4 101.3(4) . .
O32 Mo1 O43 S4 -71.6(4) . .
O21 S2 O22 Mo1 -111.4(3) . .
O22 S2 O22 Mo1 21.6(4) 4_565 .
C23 S2 O22 Mo1 131.5(3) . .
Mo1 Mo1 O22 S2 -12.4(3) 4_565 .
O12 Mo1 O22 S2 81.2(3) . .
O32 Mo1 O22 S2 -106.1(3) . .
O43 Mo1 O22 S2 168.6(6) . .
O11 S1 O12 Mo1 135.1(3) . .
O12 S1 O12 Mo1 1.4(4) 4_565 .
C13 S1 O12 Mo1 -108.1(3) . .
Mo1 Mo1 O12 S1 -0.8(2) 4_565 .
O22 Mo1 O12 S1 -93.9(3) . .
O32 Mo1 O12 S1 173.0(11) . .
O43 Mo1 O12 S1 100.0(3) . .
O12 S1 O11 Rb1 65.6(2) 4_565 1_556
O12 S1 O11 Rb1 -65.6(2) . 1_556
C13 S1 O11 Rb1 180.000(1) . 1_556
O22 S2 O21 Rb1 -64.8(2) 4_565 1_556
O22 S2 O21 Rb1 64.8(2) . 1_556
C23 S2 O21 Rb1 180.000(2) . 1_556
O41 S4 O42 Rb1 112.7(3) . .
O43 S4 O42 Rb1 -21.8(4) . .
C44 S4 O42 Rb1 -131.2(4) . .
O21 Rb1 O42 S4 -113.6(4) 1_554 .
O31 Rb1 O42 S4 -23.9(3) . .
O52 Rb1 O42 S4 99.4(4) 4_565 .
O52 Rb1 O42 S4 -158.1(4) . .
O51 Rb1 O42 S4 -90.1(4) 3_755 .
O51 Rb1 O42 S4 -7.2(5) 2_755 .
O42 Rb1 O42 S4 50.9(4) 4_565 .
O11 Rb1 O42 S4 159.1(3) 1_554 .
O32 S3 O31 Rb1 65.5(2) 4_565 .
O32 S3 O31 Rb1 -65.5(2) . .
C33 S3 O31 Rb1 180.000(3) . .
O21 Rb1 O31 S3 180.000(1) 1_554 .
O52 Rb1 O31 S3 -97.07(13) 4_565 .
O52 Rb1 O31 S3 97.07(13) . .
O51 Rb1 O31 S3 118.96(13) 3_755 .
O51 Rb1 O31 S3 -118.96(13) 2_755 .
O42 Rb1 O31 S3 -48.38(9) 4_565 .
O42 Rb1 O31 S3 48.38(9) . .
O11 Rb1 O31 S3 180.000(3) 1_554 .
O51 S5 O52 Rb1 157.5(4) . .
O53 S5 O52 Rb1 27.4(5) . .
C54 S5 O52 Rb1 -79.9(5) . .
O21 Rb1 O52 S5 -165.1(5) 1_554 .
O31 Rb1 O52 S5 -70.6(5) . .
O52 Rb1 O52 S5 123.1(4) 4_565 .
O51 Rb1 O52 S5 -92.9(5) 3_755 .
O51 Rb1 O52 S5 -157.8(4) 2_755 .
O42 Rb1 O52 S5 39.1(5) 4_565 .
O42 Rb1 O52 S5 -16.9(4) . .
O11 Rb1 O52 S5 113.7(5) 1_554 .
O52 S5 O51 Rb1 -88.9(5) . 3_755
O53 S5 O51 Rb1 42.3(5) . 3_755
C54 S5 O51 Rb1 148.8(5) . 3_755
O21 S2 C23 F232 180.000(2) . .
O22 S2 C23 F232 56.85(19) 4_565 .
O22 S2 C23 F232 -56.85(19) . .
O21 S2 C23 F231 58.9(6) . 4_565
O22 S2 C23 F231 -64.2(6) 4_565 4_565
O22 S2 C23 F231 -177.9(5) . 4_565
O21 S2 C23 F231 -58.9(6) . .
O22 S2 C23 F231 177.9(5) 4_565 .
O22 S2 C23 F231 64.2(6) . .
O11 S1 C13 F132 180.000(2) . .
O12 S1 C13 F132 -57.39(19) 4_565 .
O12 S1 C13 F132 57.39(19) . .
O11 S1 C13 F131 -59.8(6) . 4_565
O12 S1 C13 F131 62.9(6) 4_565 4_565
O12 S1 C13 F131 177.6(5) . 4_565
O11 S1 C13 F131 59.8(6) . .
O12 S1 C13 F131 -177.6(5) 4_565 .
O12 S1 C13 F131 -62.9(6) . .
O31 S3 C33 F331 180.0 . .
O32 S3 C33 F331 -57.7(2) 4_565 .
O32 S3 C33 F331 57.7(2) . .
O31 S3 C33 F332 -59.7(6) . 4_565
O32 S3 C33 F332 62.5(7) 4_565 4_565
O32 S3 C33 F332 178.0(6) . 4_565
O31 S3 C33 F332 59.7(6) . .
O32 S3 C33 F332 -178.0(6) 4_565 .
O32 S3 C33 F332 -62.5(7) . .
O41 S4 C44 F441 179.2(6) . .
O42 S4 C44 F441 56.0(6) . .
O43 S4 C44 F441 -59.8(7) . .
O41 S4 C44 F442 57.7(7) . .
O42 S4 C44 F442 -65.5(7) . .
O43 S4 C44 F442 178.7(6) . .
O41 S4 C44 F443 -61.5(6) . .
O42 S4 C44 F443 175.2(5) . .
O43 S4 C44 F443 59.4(6) . .
O51 S5 C54 F542 -179.1(7) . .
O52 S5 C54 F542 49.6(8) . .
O53 S5 C54 F542 -66.1(7) . .
O51 S5 C54 F541 -55.2(8) . .
O52 S5 C54 F541 173.6(7) . .
O53 S5 C54 F541 57.8(8) . .
O51 S5 C54 F543 60.3(7) . .
O52 S5 C54 F543 -70.9(7) . .
O53 S5 C54 F543 173.3(6) . .
