 
#------ (C22H22O6S2)(C6H12) ------- Compound 5a.[C6H12] ----------------------
 
data_DMON

_audit_creation_date               '2000-10-20'
_audit_creation_method             from_xtal_archive_file_using_CIFIO
_audit_update_record               '2001-02-05'
_audit_conform_dict_name           'cif_core.dic'
_audit_conform_dict_version        '2.0.1'
 
#----------------------------------------------------------------------------- 
 
_publ_requested_journal            'Organic Letters'


_publ_contact_author                                                   
;
     Dr Gérald Bernardinelli
     Laboratoire de Cristallographie
     Université de Genève
     24, quai E. Ansermet
     CH - 1211 Genève 4
     Switzerland
;
 
_publ_contact_author_email          gerald.bernardinelli@cryst.unige.ch
_publ_contact_author_phone          '(+[41] 22) 702 62 02'
_publ_contact_author_fax            '(+[41] 22) 702 61 08'
 
loop_
_publ_author_name                                                      
_publ_author_address                                                   

 
  'Jérôme Lacour'
;    Département de chimie organique
     Université de Genève
     30, quai E. Ansermet
     CH - 1212 Genève 4
     Switzerland
;

  'David Monchaud'
;    Département de chimie organique
     Université de Genève
     30, quai E. Ansermet
     CH - 1212 Genève 4
     Switzerland
;

   'Bernardinelli, Gérald'
;    Laboratoire de Cristallographie
     Université de Genève
     24, quai E. Ansermet
     CH - 1211 Genève 4
     Switzerland
;

  'France Favarger'
;    Département de chimie organique
     Université de Genève
     30, quai E. Ansermet
     CH - 1212 Genève 4
     Switzerland
;


_publi_section_title
;
Synthesis, Enantiomeric Conformations and Stereodynamics of Aromatic
ortho-Substituted Disulfones
;


_chemical_name_systematic
;
1,2-Bis-p-methylbenzenesulfonyl-4,5-dimethoxy-benzene
;

  
_chemical_formula_moiety           '(C22 H22 O6 S2) (C6 H12)'
_chemical_formula_sum              'C28 H34 O6 S2'
_chemical_formula_weight           530.7
 
 
 
_symmetry_cell_setting             triclinic
_symmetry_space_group_name_H-M     'P -1 No1'
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z  -x,-y,-z
_cell_length_a                     9.7364(10)
_cell_length_b                     10.9125(11)
_cell_length_c                     14.0458(14)
_cell_angle_alpha                  97.582(12)
_cell_angle_beta                   106.794(12)
_cell_angle_gamma                  101.431(12)
_cell_volume                       1371.6(3)
_cell_formula_units_Z              2
_exptl_crystal_density_diffrn        1.285
_exptl_crystal_density_meas        not_measured
_diffrn_radiation_type             'MoK\a'
_diffrn_radiation_wavelength       .71073
_cell_measurement_reflns_used      6861
_cell_measurement_theta_min        2.3
_cell_measurement_theta_max        26
_cell_measurement_temperature      200
_exptl_absorpt_coefficient_mu      .23
_exptl_crystal_description         prism
_exptl_crystal_size_max            .21
_exptl_crystal_size_mid            .16
_exptl_crystal_size_min            .15
_exptl_crystal_colour              colorless
 
 
_diffrn_measurement_device_type    'Stoe Ipds'
_diffrn_measurement_method         φ
_diffrn_detector_area_resol_mean   6
_exptl_absorpt_correction_type     numerical
_exptl_absorpt_process_details     'XRED; Stoe & Cie, 1999'
_exptl_absorpt_correction_T_min    .9586
_exptl_absorpt_correction_T_max    .9836
_diffrn_reflns_number              .109020+05
_reflns_number_total               5024
_reflns_number_gt                  2976
_reflns_threshold_expression       'refl observed if Fo > 4.0 σ(Fo)'
_diffrn_reflns_theta_max             26.09
_diffrn_reflns_av_R_equivalents       .041
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_l_min         -17
_diffrn_reflns_limit_l_max         17
_diffrn_standards_decay_%          0
 
 
 
_refine_ls_structure_factor_coef   F
_refine_ls_R_factor_gt                .050
_refine_ls_wR_factor_ref              .052
_refine_ls_goodness_of_fit_ref       1.826
_refine_ls_number_reflns           3017
_refine_ls_number_parameters       323
_refine_ls_weighting_scheme        calc
_refine_ls_weighting_details       'ω=1/[σ²(Fo)+0.0002(Fo²)]'
_refine_ls_hydrogen_treatment      
; H of methyl groups: refined with restraints on C-H bond lengths and
  H-C-H bond angles and blocked in the last cycles.
  Other H: calculated
;
_refine_ls_shift/su_max               .3225-3
_refine_diff_density_max              .483
_refine_diff_density_min              -.452
_refine_ls_extinction_method       none
_publ_section_exptl_refinement
;
The inclusion molecule of cylohexane shows two desordered atomic
sites (C2a , C5a). Two chair conformations have been refined with 
population parameters of 70% and 30%.
;


_computing_data_collection         'EXPOSE (Stoe & Cie, 1999)'
_computing_cell_refinement         'CELL (Stoe & Cie, 1999)'
_computing_data_reduction          'XRED (Stoe & Cie, 1999)'
_computing_structure_solution      'Multan_87'
_computing_structure_refinement    xtal_CRYLSQ
_computing_molecular_graphics      xtal_gx3
_computing_publication_material    xtal_BONDLA_CIFIO
 
 
loop_
_atom_type_symbol
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
  C  Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1  .002  .002
  H  Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1  0  0
  O  Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1  .008  .006
  S  Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1  .11  .124
 
 
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
  S1  .70839(12)  .02379(10)  .68996(8)  .0326(5)  1.00000  Uani
  S2  .88434(11)  .24592(9)  .92544(7)  .0294(4)  1.00000  Uani
  O1  .8335(3)  -.0077(3)  .7543(2)  .0398(12)  1.00000  Uani
  O2  .6702(4)  -.0178(3)  .58224(19)  .0404(12)  1.00000  Uani
  O3  .8085(3)  .1243(3)  .93540(19)  .0346(11)  1.00000  Uani
  O4  .8979(3)  .3562(3)  .99962(19)  .0341(11)  1.00000  Uani
  O5  .7380(4)  .5758(3)  .7145(2)  .0442(13)  1.00000  Uani
  O6  .6147(4)  .4152(3)  .5453(2)  .0467(13)  1.00000  Uani
  C1  .7300(5)  .1932(4)  .7113(3)  .0306(15)  1.00000  Uani
  C2  .7963(4)  .2801(4)  .8048(3)  .0302(16)  1.00000  Uani
  C3  .8009(5)  .4102(4)  .8069(3)  .0299(15)  1.00000  Uani
  C4  .7395(5)  .4526(4)  .7201(3)  .0330(16)  1.00000  Uani
  C5  .6720(5)  .3654(4)  .6264(3)  .0342(16)  1.00000  Uani
  C6  .6678(5)  .2364(4)  .6235(3)  .0342(16)  1.00000  Uani
  C7  .5493(5)  -.0362(4)  .7219(3)  .0342(16)  1.00000  Uani
  C8  .4136(5)  -.0210(4)  .6640(4)  .0428(18)  1.00000  Uani
  C9  .2860(5)  -.0727(5)  .6848(4)  .050(2)  1.00000  Uani
  C10  .2901(6)  -.1417(5)  .7608(4)  .052(3)  1.00000  Uani
  C11  .4272(6)  -.1561(5)  .8177(4)  .054(3)  1.00000  Uani
  C12  .5570(6)  -.1020(4)  .8002(4)  .0433(18)  1.00000  Uani
  C13  .1502(7)  -.2013(6)  .7804(5)  .073(3)  1.00000  Uani
  C14  1.0651(5)  .2429(4)  .9266(3)  .0316(16)  1.00000  Uani
  C15  1.1118(5)  .1309(4)  .9299(3)  .0373(17)  1.00000  Uani
  C16  1.2563(5)  .1326(5)  .9311(4)  .0432(19)  1.00000  Uani
  C17  1.3517(5)  .2429(5)  .9270(4)  .0443(19)  1.00000  Uani
  C18  1.3027(5)  .3542(5)  .9252(4)  .0421(18)  1.00000  Uani
  C19  1.1601(5)  .3558(4)  .9254(3)  .0376(17)  1.00000  Uani
  C20  1.5019(6)  .2407(6)  .9189(4)  .062(3)  1.00000  Uani
  C21  .7999(6)  .6688(4)  .8075(4)  .0472(19)  1.00000  Uani
  C22  .5453(6)  .3301(5)  .4482(4)  .052(2)  1.00000  Uani
  C1a  1.2057(10)  .4571(8)  .6686(7)  .115(5)  1.00000  Uani
  C2a  1.0535(12)  .3802(10)  .6429(8)  .092(3)  .70000  Uiso
  C2a'  1.057(3)  .428(3)  .589(2)  .094(7)  .30000  Uiso
  C3a  1.0032(9)  .2907(12)  .5416(7)  .156(6)  1.00000  Uani
  C4a  1.1095(11)  .2099(10)  .5373(9)  .161(6)  1.00000  Uani
  C5a  1.2632(11)  .2848(9)  .5658(8)  .083(3)  .70000  Uiso
  C5a'  1.249(4)  .250(3)  .627(3)  .099(7)  .30000  Uiso
  C6a  1.3113(8)  .3795(8)  .6647(6)  .102(4)  1.00000  Uani
  H3  .85399  .47866  .87871  .05000  1.00000  Uiso
  H5  .61499  .16833  .55150  .05000  1.00000  Uiso
  H8  .40768  .03143  .60254  .05000  1.00000  Uiso
  H9  .18040  -.05877  .64025  .05000  1.00000  Uiso
  H11  .43265  -.21110  .87741  .05000  1.00000  Uiso
  H12  .66347  -.11124  .84752  .05000  1.00000  Uiso
  H131  .07928  -.13783  .77144  .05000  1.00000  Uiso
  H132  .09570  -.28872  .72785  .05000  1.00000  Uiso
  H133  .17663  -.21811  .85614  .05000  1.00000  Uiso
  H15  1.03704  .04296  .93158  .05000  1.00000  Uiso
  H16  1.29473  .04548  .93526  .05000  1.00000  Uiso
  H18  1.37752  .44216  .92386  .05000  1.00000  Uiso
  H19  1.12344  .44378  .92457  .05000  1.00000  Uiso
  H201  1.52536  .15111  .93265  .05000  1.00000  Uiso
  H202  1.50220  .25071  .84503  .05000  1.00000  Uiso
  H203  1.58445  .31739  .97396  .05000  1.00000  Uiso
  H211  .73308  .65051  .85512  .05000  1.00000  Uiso
  H212  .91117  .66392  .84580  .05000  1.00000  Uiso
  H213  .80110  .76267  .79071  .05000  1.00000  Uiso
  H221  .62328  .29039  .42683  .05000  1.00000  Uiso
  H222  .45958  .25654  .45350  .05000  1.00000  Uiso
  H223  .49845  .38194  .39351  .05000  1.00000  Uiso
  H11a  1.23920  .51377  .74520  .05000  .70000  Uiso
  H12a  1.20860  .52063  .61501  .05000  .70000  Uiso
  H21a  1.04769  .32483  .70120  .05000  .70000  Uiso
  H22a  .98011  .44435  .64060  .05000  .70000  Uiso
  H31a  .89421  .22891  .52996  .05000  .70000  Uiso
  H32a  .99515  .34599  .48187  .05000  .70000  Uiso
  H41a  1.10296  .14382  .58819  .05000  .70000  Uiso
  H42a  1.07728  .15601  .45940  .05000  .70000  Uiso
  H51a  1.33515  .21937  .57292  .05000  .70000  Uiso
  H52a  1.27410  .33666  .50613  .05000  .70000  Uiso
  H61a  1.32205  .32722  .72642  .05000  .70000  Uiso
  H62a  1.41836  .44218  .67411  .05000  .70000  Uiso
  H11a'  1.18548  .45404  .74069  .05000  .30000  Uiso
  H12a'  1.26189  .55421  .66887  .05000  .30000  Uiso
  H21a'  .97789  .45602  .62418  .05000  .30000  Uiso
  H22a'  1.06422  .48341  .53055  .05000  .30000  Uiso
  H31a'  .93344  .24716  .58276  .05000  .30000  Uiso
  H32a'  .93511  .28437  .46341  .05000  .30000  Uiso
  H41a'  1.05490  .11125  .53369  .05000  .30000  Uiso
  H42a'  1.13878  .21616  .46812  .05000  .30000  Uiso
  H51a'  1.22579  .20833  .68848  .05000  .30000  Uiso
  H52a'  1.33288  .21024  .60497  .05000  .30000  Uiso
  H61a'  1.38637  .39104  .74154  .05000  .30000  Uiso
  H62a'  1.37384  .41500  .61669  .05000  .30000  Uiso
 
 
 
 
 
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S1  O1  .  .  1.425(3)
  S1  O2  .  .  1.435(3)
  S1  C1  .  .  1.793(4)
  S1  C7  .  .  1.762(5)
  S2  O3  .  .  1.430(3)
  S2  O4  .  .  1.441(3)
  S2  C2  .  .  1.789(4)
  S2  C14  .  .  1.762(5)
  O5  C4  .  .  1.361(5)
  O5  C21  .  .  1.433(5)
  O6  C5  .  .  1.349(5)
  O6  C22  .  .  1.436(5)
  C1  C2  .  .  1.407(5)
  C1  C6  .  .  1.395(6)
  C2  C3  .  .  1.408(6)
  C3  C4  .  .  1.376(6)
  C4  C5  .  .  1.411(5)
  C5  C6  .  .  1.395(6)
  C7  C8  .  .  1.391(6)
  C7  C12  .  .  1.383(7)
  C8  C9  .  .  1.387(7)
  C9  C10  .  .  1.381(8)
  C10  C11  .  .  1.394(7)
  C10  C13  .  .  1.506(9)
  C11  C12  .  .  1.388(8)
  C14  C15  .  .  1.388(7)
  C14  C19  .  .  1.391(6)
  C15  C16  .  .  1.399(7)
  C16  C17  .  .  1.386(7)
  C17  C18  .  .  1.390(7)
  C17  C20  .  .  1.504(8)
  C18  C19  .  .  1.393(7)
  C1a  C2a  .  .  1.467(13)
  C1a  C2a'  .  .  1.50(3)
  C1a  C6a  .  .  1.463(13)
  C2a  C3a  .  .  1.502(14)
  C2a'  C3a  .  .  1.48(3)
  C3a  C4a  .  .  1.496(17)
  C4a  C5a  .  .  1.466(14)
  C4a  C5a'  .  .  1.50(3)
  C5a  C6a  .  .  1.506(12)
  C5a'  C6a  .  .  1.39(3)
 
 
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
  O1  S1  O2  .  .  .  118.15(19)
  O1  S1  C1  .  .  .  110.81(16)
  O1  S1  C7  .  .  .  110.00(19)
  O2  S1  C1  .  .  .  105.88(18)
  O2  S1  C7  .  .  .  106.68(17)
  C1  S1  C7  .  .  .  104.4(2)
  O3  S2  O4  .  .  .  117.76(18)
  O3  S2  C2  .  .  .  110.61(15)
  O3  S2  C14  .  .  .  109.94(19)
  O4  S2  C2  .  .  .  105.65(18)
  O4  S2  C14  .  .  .  106.88(16)
  C2  S2  C14  .  .  .  105.2(2)
  C4  O5  C21  .  .  .  117.2(4)
  C5  O6  C22  .  .  .  118.0(4)
  S1  C1  C2  .  .  .  126.8(4)
  S1  C1  C6  .  .  .  113.2(3)
  C2  C1  C6  .  .  .  119.9(4)
  S2  C2  C1  .  .  .  127.3(4)
  S2  C2  C3  .  .  .  114.0(3)
  C1  C2  C3  .  .  .  118.7(4)
  C2  C3  C4  .  .  .  121.2(4)
  O5  C4  C3  .  .  .  125.6(4)
  O5  C4  C5  .  .  .  114.3(4)
  C3  C4  C5  .  .  .  120.1(4)
  O6  C5  C4  .  .  .  116.1(4)
  O6  C5  C6  .  .  .  124.8(4)
  C4  C5  C6  .  .  .  119.0(4)
  C1  C6  C5  .  .  .  121.0(4)
  S1  C7  C8  .  .  .  118.7(4)
  S1  C7  C12  .  .  .  121.0(4)
  C8  C7  C12  .  .  .  120.2(5)
  C7  C8  C9  .  .  .  119.7(5)
  C8  C9  C10  .  .  .  121.3(5)
  C9  C10  C11  .  .  .  118.0(5)
  C9  C10  C13  .  .  .  120.8(5)
  C11  C10  C13  .  .  .  121.1(5)
  C10  C11  C12  .  .  .  121.7(5)
  C7  C12  C11  .  .  .  119.1(5)
  S2  C14  C15  .  .  .  120.6(4)
  S2  C14  C19  .  .  .  118.4(4)
  C15  C14  C19  .  .  .  121.0(5)
  C14  C15  C16  .  .  .  118.9(4)
  C15  C16  C17  .  .  .  121.2(5)
  C16  C17  C18  .  .  .  118.6(5)
  C16  C17  C20  .  .  .  120.6(5)
  C18  C17  C20  .  .  .  120.7(5)
  C17  C18  C19  .  .  .  121.4(4)
  C14  C19  C18  .  .  .  118.8(5)
  C2a  C1a  C6a  .  .  .  112.9(8)
  C2a'  C1a  C6a  .  .  .  122.1(13)
  C1a  C2a  C3a  .  .  .  112.0(10)
  C1a  C2a'  C3a  .  .  .  111.5(19)
  C2a  C3a  C4a  .  .  .  110.8(8)
  C2a'  C3a  C4a  .  .  .  121.1(13)
  C3a  C4a  C5a  .  .  .  113.0(9)
  C3a  C4a  C5a'  .  .  .  113.4(14)
  C4a  C5a  C6a  .  .  .  112.9(10)
  C4a  C5a'  C6a  .  .  .  118(3)
  C1a  C6a  C5a  .  .  .  112.5(7)
  C1a  C6a  C5a'  .  .  .  115.3(14)
 
 
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
  O1  S1  C1  C2  .  .  .  .  -36.5(5)
  O1  S1  C1  C6  .  .  .  .  145.8(4)
  O2  S1  C1  C2  .  .  .  .  -165.8(4)
  O2  S1  C1  C6  .  .  .  .  16.5(4)
  C7  S1  C1  C2  .  .  .  .  81.8(5)
  C7  S1  C1  C6  .  .  .  .  -95.9(4)
  O1  S1  C7  C8  .  .  .  .  -176.7(3)
  O1  S1  C7  C12  .  .  .  .  .6(4)
  O2  S1  C7  C8  .  .  .  .  -47.4(4)
  O2  S1  C7  C12  .  .  .  .  129.9(4)
  C1  S1  C7  C8  .  .  .  .  64.4(4)
  C1  S1  C7  C12  .  .  .  .  -118.3(4)
  O3  S2  C2  C1  .  .  .  .  -36.5(5)
  O3  S2  C2  C3  .  .  .  .  145.7(4)
  O4  S2  C2  C1  .  .  .  .  -165.0(4)
  O4  S2  C2  C3  .  .  .  .  17.2(4)
  C14  S2  C2  C1  .  .  .  .  82.2(5)
  C14  S2  C2  C3  .  .  .  .  -95.7(4)
  O3  S2  C14  C15  .  .  .  .  4.0(4)
  O3  S2  C14  C19  .  .  .  .  -175.2(3)
  O4  S2  C14  C15  .  .  .  .  132.9(3)
  O4  S2  C14  C19  .  .  .  .  -46.3(4)
  C2  S2  C14  C15  .  .  .  .  -115.1(4)
  C2  S2  C14  C19  .  .  .  .  65.7(4)
  C21  O5  C4  C3  .  .  .  .  -2.8(7)
  C21  O5  C4  C5  .  .  .  .  177.7(4)
  C22  O6  C5  C4  .  .  .  .  179.8(5)
  C22  O6  C5  C6  .  .  .  .  -.6(7)
  S1  C1  C2  S2  .  .  .  .  3.4(7)
  S1  C1  C2  C3  .  .  .  .  -178.9(4)
  C6  C1  C2  S2  .  .  .  .  -179.1(4)
  C6  C1  C2  C3  .  .  .  .  -1.3(7)
  S1  C1  C6  C5  .  .  .  .  178.8(4)
  C2  C1  C6  C5  .  .  .  .  .9(7)
  S2  C2  C3  C4  .  .  .  .  179.3(4)
  C1  C2  C3  C4  .  .  .  .  1.3(7)
  C2  C3  C4  O5  .  .  .  .  179.8(5)
  C2  C3  C4  C5  .  .  .  .  -.8(7)
  O5  C4  C5  O6  .  .  .  .  -.5(6)
  O5  C4  C5  C6  .  .  .  .  179.8(4)
  C3  C4  C5  O6  .  .  .  .  180.0(5)
  C3  C4  C5  C6  .  .  .  .  .4(7)
  O6  C5  C6  C1  .  .  .  .  180.0(5)
  C4  C5  C6  C1  .  .  .  .  -.4(7)
  S1  C7  C8  C9  .  .  .  .  176.9(4)
  C12  C7  C8  C9  .  .  .  .  -.3(6)
  S1  C7  C12  C11  .  .  .  .  -175.0(4)
  C8  C7  C12  C11  .  .  .  .  2.2(6)
  C7  C8  C9  C10  .  .  .  .  -1.4(7)
  C8  C9  C10  C11  .  .  .  .  1.2(7)
  C8  C9  C10  C13  .  .  .  .  -177.9(5)
  C9  C10  C11  C12  .  .  .  .  .7(7)
  C13  C10  C11  C12  .  .  .  .  179.8(5)
  C10  C11  C12  C7  .  .  .  .  -2.4(7)
  S2  C14  C15  C16  .  .  .  .  -179.8(3)
  C19  C14  C15  C16  .  .  .  .  -.5(6)
  S2  C14  C19  C18  .  .  .  .  -179.3(3)
  C15  C14  C19  C18  .  .  .  .  1.4(6)
  C14  C15  C16  C17  .  .  .  .  -1.3(6)
  C15  C16  C17  C18  .  .  .  .  2.2(7)
  C15  C16  C17  C20  .  .  .  .  -174.5(4)
  C16  C17  C18  C19  .  .  .  .  -1.3(7)
  C20  C17  C18  C19  .  .  .  .  175.4(4)
  C17  C18  C19  C14  .  .  .  .  -.5(6)
  C6a  C1a  C2a  C3a  .  .  .  .  -54.6(12)
  C6a  C1a  C2a'  C3a  .  .  .  .  27(3)
  C2a  C1a  C6a  C5a  .  .  .  .  51.8(11)
  C2a  C1a  C6a  C5a'  .  .  .  .  7.0(18)
  C2a'  C1a  C6a  C5a  .  .  .  .  9.4(18)
  C2a'  C1a  C6a  C5a'  .  .  .  .  -35(3)
  C1a  C2a  C3a  C4a  .  .  .  .  53.9(13)
  C1a  C2a'  C3a  C4a  .  .  .  .  -27(3)
  C2a  C3a  C4a  C5a  .  .  .  .  -52.2(13)
  C2a  C3a  C4a  C5a'  .  .  .  .  -8.4(18)
  C2a'  C3a  C4a  C5a  .  .  .  .  -11.0(19)
  C2a'  C3a  C4a  C5a'  .  .  .  .  33(3)
  C3a  C4a  C5a  C6a  .  .  .  .  50.3(13)
  C3a  C4a  C5a'  C6a  .  .  .  .  -39(3)
  C4a  C5a  C6a  C5a'  .  .  .  .  54(3)
  C4a  C5a'  C6a  C1a  .  .  .  .  40(3)
 
