#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:18:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179889 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/85/7018599.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_7018599
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         '(Cs+), (Mo2+)2, (CF3SO3-)5, (CF3SO3H)2'
_chemical_formula_sum            'C7 H2 Cs F21 Mo2 O21 S7'
_chemical_formula_weight         1370.30
_chemical_name_common
;
Cesium-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                 113.476(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5840(12)
_cell_length_b                   14.9472(8)
_cell_length_c                   11.7437(13)
_cell_measurement_reflns_used    451
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      1.9
_cell_volume                     1865.1(3)
_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 0.943
_diffrn_measured_fraction_theta_max 0.943
_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  0.0784
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24977
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_T_max  0.8747
_exptl_absorpt_correction_T_min  0.7599
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED 1.22 (Stoe & Cie 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.728
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.728
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0182P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0525
_reflns_number_gt                2767
_reflns_number_total             4543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12196d.txt
_cod_data_source_block           c:\mpa4c\mpa4c
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7018599
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 0.97533(3) 0.17846(2) 0.55730(3) 0.01564(7) Uani 1 1 d .
Cs1 Cs 1.05045(3) 0.2500 0.10159(3) 0.02420(9) Uani 1 2 d S
S2 S 0.81848(11) 0.2500 0.70424(12) 0.0187(3) Uani 1 2 d S
S1 S 1.19180(12) 0.2500 0.80465(12) 0.0197(3) Uani 1 2 d S
S3 S 0.79985(12) 0.2500 0.30126(13) 0.0228(3) Uani 1 2 d S
S4 S 1.13277(8) 0.06815(6) 0.41497(9) 0.01801(19) Uani 1 1 d .
O32 O 0.8196(2) 0.16934(18) 0.3792(2) 0.0226(6) Uani 1 1 d .
O43 O 1.1001(2) 0.14899(17) 0.4668(2) 0.0213(6) Uani 1 1 d .
O22 O 0.8471(2) 0.16997(18) 0.6476(2) 0.0216(6) Uani 1 1 d .
O12 O 1.1297(2) 0.16902(18) 0.7355(2) 0.0222(6) Uani 1 1 d .
O11 O 1.2175(3) 0.2500 0.9329(3) 0.0291(9) Uani 1 2 d S
F231 F 0.6091(2) 0.1783(2) 0.6872(3) 0.0517(8) Uani 1 1 d .
O41 O 1.0642(3) -0.00975(19) 0.4195(3) 0.0303(7) Uani 1 1 d .
O21 O 0.8635(3) 0.2500 0.8360(4) 0.0287(9) Uani 1 2 d S
F232 F 0.5955(3) 0.2500 0.5249(4) 0.0580(12) Uani 1 2 d S
F443 F 1.2992(3) 0.0357(2) 0.6366(3) 0.0791(12) Uani 1 1 d .
F442 F 1.3364(2) -0.0258(2) 0.4870(3) 0.0786(12) Uani 1 1 d .
F441 F 1.3669(3) 0.1141(2) 0.5237(4) 0.0791(12) Uani 1 1 d .
F131 F 1.4092(2) 0.17799(19) 0.8470(2) 0.0429(6) Uani 1 1 d .
F332 F 0.6013(3) 0.1779(2) 0.1368(3) 0.0652(9) Uani 1 1 d .
F132 F 1.3293(3) 0.2500 0.6757(3) 0.0352(8) Uani 1 2 d S
O42 O 1.1422(3) 0.0859(2) 0.2987(3) 0.0359(7) Uani 1 1 d .
O31 O 0.8597(4) 0.2500 0.2168(4) 0.0320(10) Uani 1 2 d S
S5 S 1.17951(9) -0.01228(7) 0.03869(10) 0.0271(2) Uani 1 1 d .
O53 O 1.1870(3) -0.0418(2) 0.1665(3) 0.0344(8) Uani 1 1 d .
H531 H 1.171(4) -0.002(4) 0.200(5) 0.041 Uiso 1 1 d .
F331 F 0.5664(3) 0.2500 0.2781(4) 0.0599(13) Uani 1 2 d S
O52 O 1.1100(3) 0.0670(2) -0.0008(3) 0.0357(7) Uani 1 1 d .
O51 O 1.1558(4) -0.0875(2) -0.0379(3) 0.0533(10) Uani 1 1 d .
F541 F 1.4187(3) -0.0477(3) 0.1298(4) 0.0927(14) Uani 1 1 d .
F543 F 1.3576(3) 0.0420(3) -0.0226(4) 0.0862(13) Uani 1 1 d .
C23 C 0.6463(5) 0.2500 0.6471(6) 0.0289(14) Uani 1 2 d S
C13 C 1.3450(5) 0.2500 0.7936(5) 0.0246(12) Uani 1 2 d S
F542 F 1.3723(3) 0.0874(3) 0.1558(4) 0.0908(13) Uani 1 1 d .
C33 C 0.6304(6) 0.2500 0.2081(6) 0.0386(16) Uani 1 2 d S
C44 C 1.2943(4) 0.0472(4) 0.5223(5) 0.0477(14) Uani 1 1 d .
C54 C 1.3430(5) 0.0186(4) 0.0778(6) 0.0538(15) 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
Cs Cs -0.3680 2.1192 '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 93.39(7) 4_565 .
Mo1 Mo1 O12 93.77(7) 4_565 .
O22 Mo1 O12 89.22(9) . .
Mo1 Mo1 O43 101.80(7) 4_565 .
O22 Mo1 O43 164.80(10) . .
O12 Mo1 O43 90.30(10) . .
Mo1 Mo1 O32 93.63(7) 4_565 .
O22 Mo1 O32 89.94(10) . .
O12 Mo1 O32 172.60(10) . .
O43 Mo1 O32 88.58(10) . .
O21 Cs1 O31 96.43(11) 1_554 .
O21 Cs1 O52 77.42(6) 1_554 4_565
O31 Cs1 O52 118.60(6) . 4_565
O21 Cs1 O52 77.42(6) 1_554 .
O31 Cs1 O52 118.60(6) . .
O52 Cs1 O52 119.15(11) 4_565 .
O21 Cs1 O42 129.46(6) 1_554 4_565
O31 Cs1 O42 76.74(7) . 4_565
O52 Cs1 O42 63.89(7) 4_565 4_565
O52 Cs1 O42 149.62(8) . 4_565
O21 Cs1 O42 129.46(6) 1_554 .
O31 Cs1 O42 76.74(7) . .
O52 Cs1 O42 149.62(8) 4_565 .
O52 Cs1 O42 63.89(7) . .
O42 Cs1 O42 98.13(11) 4_565 .
O21 Cs1 O11 74.17(10) 1_554 1_554
O31 Cs1 O11 170.60(10) . 1_554
O52 Cs1 O11 60.05(6) 4_565 1_554
O52 Cs1 O11 60.05(5) . 1_554
O42 Cs1 O11 109.06(6) 4_565 1_554
O42 Cs1 O11 109.06(6) . 1_554
O21 Cs1 O51 66.74(8) 1_554 3_755
O31 Cs1 O51 60.30(7) . 3_755
O52 Cs1 O51 143.24(9) 4_565 3_755
O52 Cs1 O51 61.53(8) . 3_755
O42 Cs1 O51 136.41(8) 4_565 3_755
O42 Cs1 O51 66.72(9) . 3_755
O11 Cs1 O51 114.50(7) 1_554 3_755
O21 Cs1 O51 66.74(8) 1_554 2_755
O31 Cs1 O51 60.30(7) . 2_755
O52 Cs1 O51 61.53(8) 4_565 2_755
O52 Cs1 O51 143.24(9) . 2_755
O42 Cs1 O51 66.72(9) 4_565 2_755
O42 Cs1 O51 136.41(8) . 2_755
O11 Cs1 O51 114.50(7) 1_554 2_755
O51 Cs1 O51 95.63(13) 3_755 2_755
O21 S2 O22 116.20(13) . 4_565
O21 S2 O22 116.20(13) . .
O22 S2 O22 109.0(2) 4_565 .
O21 S2 C23 105.8(3) . .
O22 S2 C23 104.08(15) 4_565 .
O22 S2 C23 104.08(15) . .
O11 S1 O12 115.85(13) . .
O11 S1 O12 115.85(13) . 4_565
O12 S1 O12 110.3(2) . 4_565
O11 S1 C13 106.1(2) . .
O12 S1 C13 103.57(14) . .
O12 S1 C13 103.57(14) 4_565 .
O31 S3 O32 115.83(13) . 4_565
O31 S3 O32 115.83(13) . .
O32 S3 O32 109.6(2) 4_565 .
O31 S3 C33 106.8(3) . .
O32 S3 C33 103.62(16) 4_565 .
O32 S3 C33 103.62(16) . .
O41 S4 O42 116.19(18) . .
O41 S4 O43 114.74(15) . .
O42 S4 O43 111.81(17) . .
O41 S4 C44 105.6(2) . .
O42 S4 C44 104.1(2) . .
O43 S4 C44 102.60(18) . .
S3 O32 Mo1 114.42(15) . .
S4 O43 Mo1 134.98(16) . .
S2 O22 Mo1 120.09(15) . .
S1 O12 Mo1 121.09(15) . .
S1 O11 Cs1 136.1(2) . 1_556
S2 O21 Cs1 158.3(2) . 1_556
S4 O42 Cs1 133.56(16) . .
S3 O31 Cs1 164.4(2) . .
O51 S5 O52 121.8(2) . .
O51 S5 O53 108.6(2) . .
O52 S5 O53 111.57(18) . .
O51 S5 C54 106.5(3) . .
O52 S5 C54 105.8(2) . .
O53 S5 C54 100.3(2) . .
S5 O52 Cs1 141.75(18) . .
S5 O51 Cs1 132.97(19) . 3_755
F231 C23 F231 109.7(5) 4_565 .
F231 C23 F232 108.9(3) 4_565 .
F231 C23 F232 108.9(3) . .
F231 C23 S2 109.5(3) 4_565 .
F231 C23 S2 109.5(3) . .
F232 C23 S2 110.3(4) . .
F131 C13 F131 109.7(5) 4_565 .
F131 C13 F132 108.3(3) 4_565 .
F131 C13 F132 108.3(3) . .
F131 C13 S1 110.3(3) 4_565 .
F131 C13 S1 110.3(3) . .
F132 C13 S1 109.9(4) . .
F331 C33 F332 109.4(4) . .
F331 C33 F332 109.4(4) . 4_565
F332 C33 F332 109.1(6) . 4_565
F331 C33 S3 111.5(4) . .
F332 C33 S3 108.7(3) . .
F332 C33 S3 108.7(3) 4_565 .
F441 C44 F442 108.6(4) . .
F441 C44 F443 108.6(4) . .
F442 C44 F443 109.6(5) . .
F441 C44 S4 110.9(4) . .
F442 C44 S4 109.3(3) . .
F443 C44 S4 109.9(3) . .
F541 C54 F543 108.9(5) . .
F541 C54 F542 109.0(5) . .
F543 C54 F542 109.1(5) . .
F541 C54 S5 111.3(4) . .
F543 C54 S5 109.7(4) . .
F542 C54 S5 108.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo1 2.1387(7) 4_565
Mo1 O22 2.145(2) .
Mo1 O12 2.148(2) .
Mo1 O43 2.154(2) .
Mo1 O32 2.154(2) .
Cs1 O21 3.006(4) 1_554
Cs1 O31 3.016(4) .
Cs1 O52 3.173(3) 4_565
Cs1 O52 3.173(3) .
Cs1 O42 3.247(3) 4_565
Cs1 O42 3.247(3) .
Cs1 O11 3.274(4) 1_554
Cs1 O51 3.278(3) 3_755
Cs1 O51 3.278(3) 2_755
S2 O21 1.422(4) .
S2 O22 1.470(3) 4_565
S2 O22 1.470(3) .
S2 C23 1.833(5) .
S1 O11 1.415(4) .
S1 O12 1.475(3) .
S1 O12 1.475(3) 4_565
S1 C13 1.830(5) .
S3 O31 1.418(4) .
S3 O32 1.476(3) 4_565
S3 O32 1.476(3) .
S3 C33 1.828(6) .
S4 O41 1.422(3) .
S4 O42 1.438(3) .
S4 O43 1.468(3) .
S4 C44 1.819(4) .
O11 Cs1 3.274(4) 1_556
F231 C23 1.310(4) .
O21 Cs1 3.006(4) 1_556
F232 C23 1.316(7) .
F443 C44 1.332(7) .
F442 C44 1.327(5) .
F441 C44 1.303(6) .
F131 C13 1.316(4) .
F332 C33 1.324(5) .
F132 C13 1.323(6) .
S5 O51 1.397(3) .
S5 O52 1.403(3) .
S5 O53 1.533(3) .
S5 C54 1.822(5) .
F331 C33 1.308(8) .
O51 Cs1 3.278(3) 3_755
F541 C54 1.303(6) .
F543 C54 1.303(7) .
C23 F231 1.310(4) 4_565
C13 F131 1.316(4) 4_565
F542 C54 1.328(7) .
C33 F332 1.324(5) 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 93.1(2) . .
O32 S3 O32 Mo1 -40.2(2) 4_565 .
C33 S3 O32 Mo1 -150.3(2) . .
Mo1 Mo1 O32 S3 21.88(16) 4_565 .
O22 Mo1 O32 S3 115.28(17) . .
O12 Mo1 O32 S3 -161.2(7) . .
O43 Mo1 O32 S3 -79.85(17) . .
O41 S4 O43 Mo1 3.1(3) . .
O42 S4 O43 Mo1 138.1(2) . .
C44 S4 O43 Mo1 -110.9(3) . .
Mo1 Mo1 O43 S4 -168.5(2) 4_565 .
O22 Mo1 O43 S4 9.5(5) . .
O12 Mo1 O43 S4 97.6(2) . .
O32 Mo1 O43 S4 -75.0(2) . .
O21 S2 O22 Mo1 -111.9(2) . .
O22 S2 O22 Mo1 21.6(3) 4_565 .
C23 S2 O22 Mo1 132.2(2) . .
Mo1 Mo1 O22 S2 -12.39(16) 4_565 .
O12 Mo1 O22 S2 81.33(18) . .
O43 Mo1 O22 S2 169.6(3) . .
O32 Mo1 O22 S2 -106.02(17) . .
O11 S1 O12 Mo1 135.8(2) . .
O12 S1 O12 Mo1 1.8(3) 4_565 .
C13 S1 O12 Mo1 -108.5(2) . .
Mo1 Mo1 O12 S1 -1.00(16) 4_565 .
O22 Mo1 O12 S1 -94.35(17) . .
O43 Mo1 O12 S1 100.84(17) . .
O32 Mo1 O12 S1 -177.9(7) . .
O12 S1 O11 Cs1 -65.73(14) . 1_556
O12 S1 O11 Cs1 65.73(14) 4_565 1_556
C13 S1 O11 Cs1 180.0 . 1_556
O22 S2 O21 Cs1 -65.11(14) 4_565 1_556
O22 S2 O21 Cs1 65.11(14) . 1_556
C23 S2 O21 Cs1 180.000(2) . 1_556
O41 S4 O42 Cs1 118.6(2) . .
O43 S4 O42 Cs1 -15.7(3) . .
C44 S4 O42 Cs1 -125.8(2) . .
O21 Cs1 O42 S4 -116.7(2) 1_554 .
O31 Cs1 O42 S4 -29.3(2) . .
O52 Cs1 O42 S4 95.5(3) 4_565 .
O52 Cs1 O42 S4 -160.9(3) . .
O42 Cs1 O42 S4 44.9(3) 4_565 .
O11 Cs1 O42 S4 158.4(2) 1_554 .
O51 Cs1 O42 S4 -92.4(2) 3_755 .
O51 Cs1 O42 S4 -19.7(3) 2_755 .
O32 S3 O31 Cs1 65.20(14) 4_565 .
O32 S3 O31 Cs1 -65.20(14) . .
C33 S3 O31 Cs1 180.000(1) . .
O21 Cs1 O31 S3 180.0 1_554 .
O52 Cs1 O31 S3 -100.85(7) 4_565 .
O52 Cs1 O31 S3 100.85(7) . .
O42 Cs1 O31 S3 -50.91(6) 4_565 .
O42 Cs1 O31 S3 50.91(6) . .
O11 Cs1 O31 S3 180.0 1_554 .
O51 Cs1 O31 S3 121.45(9) 3_755 .
O51 Cs1 O31 S3 -121.45(9) 2_755 .
O51 S5 O52 Cs1 164.7(2) . .
O53 S5 O52 Cs1 34.3(3) . .
C54 S5 O52 Cs1 -73.8(3) . .
O21 Cs1 O52 S5 -170.2(3) 1_554 .
O31 Cs1 O52 S5 -79.7(3) . .
O52 Cs1 O52 S5 122.1(2) 4_565 .
O42 Cs1 O52 S5 34.7(4) 4_565 .
O42 Cs1 O52 S5 -23.6(3) . .
O11 Cs1 O52 S5 111.0(3) 1_554 .
O51 Cs1 O52 S5 -100.0(3) 3_755 .
O51 Cs1 O52 S5 -157.4(2) 2_755 .
O52 S5 O51 Cs1 -82.7(3) . 3_755
O53 S5 O51 Cs1 49.0(3) . 3_755
C54 S5 O51 Cs1 156.2(3) . 3_755
O21 S2 C23 F231 60.2(3) . 4_565
O22 S2 C23 F231 -62.8(4) 4_565 4_565
O22 S2 C23 F231 -176.9(3) . 4_565
O21 S2 C23 F231 -60.2(3) . .
O22 S2 C23 F231 176.9(3) 4_565 .
O22 S2 C23 F231 62.8(4) . .
O21 S2 C23 F232 180.0 . .
O22 S2 C23 F232 57.05(12) 4_565 .
O22 S2 C23 F232 -57.05(12) . .
O11 S1 C13 F131 -60.7(3) . 4_565
O12 S1 C13 F131 176.9(3) . 4_565
O12 S1 C13 F131 61.8(4) 4_565 4_565
O11 S1 C13 F131 60.7(3) . .
O12 S1 C13 F131 -61.8(4) . .
O12 S1 C13 F131 -176.9(3) 4_565 .
O11 S1 C13 F132 180.000(1) . .
O12 S1 C13 F132 57.57(12) . .
O12 S1 C13 F132 -57.57(12) 4_565 .
O31 S3 C33 F331 180.0 . .
O32 S3 C33 F331 -57.21(13) 4_565 .
O32 S3 C33 F331 57.21(13) . .
O31 S3 C33 F332 59.3(4) . .
O32 S3 C33 F332 -177.9(4) 4_565 .
O32 S3 C33 F332 -63.5(5) . .
O31 S3 C33 F332 -59.3(4) . 4_565
O32 S3 C33 F332 63.5(5) 4_565 4_565
O32 S3 C33 F332 177.9(4) . 4_565
O41 S4 C44 F441 178.6(3) . .
O42 S4 C44 F441 55.7(4) . .
O43 S4 C44 F441 -60.9(4) . .
O41 S4 C44 F442 58.9(5) . .
O42 S4 C44 F442 -63.9(5) . .
O43 S4 C44 F442 179.4(4) . .
O41 S4 C44 F443 -61.4(4) . .
O42 S4 C44 F443 175.8(4) . .
O43 S4 C44 F443 59.1(4) . .
O51 S5 C54 F541 -56.7(5) . .
O52 S5 C54 F541 172.4(4) . .
O53 S5 C54 F541 56.4(5) . .
O51 S5 C54 F543 63.8(5) . .
O52 S5 C54 F543 -67.1(5) . .
O53 S5 C54 F543 176.9(4) . .
O51 S5 C54 F542 -176.9(4) . .
O52 S5 C54 F542 52.2(5) . .
O53 S5 C54 F542 -63.9(4) . .
