#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:29:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179248 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/68/4316824.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_4316824
loop_
_publ_author_name
'Thomas Riis-Johannessen'
'Kurt Schenk'
'Kay Severin'
_publ_section_title
;
 Turn-Off-and-On: Chemosensing Ensembles for Sensing Chloride in Water by
 Fluorescence Spectroscopy
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9546
_journal_page_last               9553
_journal_paper_doi               10.1021/ic1012878
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C56 H84 N4 O28 Rh2 S4'
_chemical_formula_weight         1595.33
_chemical_name_systematic
;
 ?
;
_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
_audit_author_name               'Thomas Riis-Johannessen'
_audit_contact_author_address
;
   Thomas Riis-Johannessen
   LCS, ISIC,
   EPFL
   CH-1015 Lauasanne
   Suisse
;
_audit_contact_author_email      thomas.riis-johannessen@epfl.ch
_audit_contact_author_fax        '+41 21 693 9305'
_audit_contact_author_phone      '+41 21 693 9312'
_audit_creation_date             10-06-12
_audit_creation_method           'STOE X-RED'
_cell_angle_alpha                77.127(8)
_cell_angle_beta                 80.898(8)
_cell_angle_gamma                75.852(8)
_cell_formula_units_Z            1
_cell_length_a                   11.1077(11)
_cell_length_b                   11.9281(12)
_cell_length_c                   13.6309(14)
_cell_measurement_reflns_used    37323
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.23
_cell_measurement_theta_min      2.13
_cell_volume                     1696.9(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      ' 180 frames, detector distance = 80 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22193
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.45
_diffrn_source_current           43
_diffrn_source_power             2.37
_diffrn_source_voltage           55
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.9729
_exptl_absorpt_correction_T_min  0.8517
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6454
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0455
_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)+(0.0319P)²+3.4437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                5453
_reflns_number_total             6454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1012878_si_001_2.cif
_cod_data_source_block           shelxl
_cod_database_code               4316824
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.69318(3) 0.80108(3) 0.22833(2) 0.01103(9) Uani 1 1 d D . .
N11 N 0.7318(3) 0.9359(3) 0.1070(2) 0.0149(6) Uani 1 1 d . . .
C12 C 0.6926(3) 0.9370(3) 0.0174(3) 0.0133(7) Uani 1 1 d . . .
C13 C 0.7132(3) 1.0206(4) -0.0686(3) 0.0189(8) Uani 1 1 d . . .
H13 H 0.6866 1.0187 -0.1295 0.023 Uiso 1 1 calc R . .
C14 C 0.7741(4) 1.1068(4) -0.0623(3) 0.0217(8) Uani 1 1 d . . .
H14 H 0.7883 1.1641 -0.1187 0.026 Uiso 1 1 calc R . .
C15 C 0.8134(4) 1.1065(4) 0.0291(3) 0.0228(9) Uani 1 1 d . . .
H15 H 0.8545 1.1636 0.0348 0.027 Uiso 1 1 calc R . .
C16 C 0.7911(3) 1.0203(3) 0.1119(3) 0.0186(8) Uani 1 1 d . . .
H16 H 0.8179 1.0204 0.1731 0.022 Uiso 1 1 calc R . .
N21 N 0.6127(3) 0.7694(3) 0.1099(2) 0.0123(6) Uani 1 1 d . . .
C22 C 0.6237(3) 0.8448(3) 0.0199(3) 0.0122(7) Uani 1 1 d . . .
C23 C 0.5685(3) 0.8369(3) -0.0622(3) 0.0169(8) Uani 1 1 d . . .
H23 H 0.5778 0.8883 -0.1237 0.020 Uiso 1 1 calc R . .
C24 C 0.4994(4) 0.7520(3) -0.0516(3) 0.0180(8) Uani 1 1 d . . .
H24 H 0.4608 0.7465 -0.1056 0.022 Uiso 1 1 calc R . .
C25 C 0.4884(4) 0.6755(3) 0.0403(3) 0.0184(8) Uani 1 1 d . . .
H25 H 0.4426 0.6177 0.0489 0.022 Uiso 1 1 calc R . .
C26 C 0.5466(3) 0.6864(3) 0.1192(3) 0.0163(8) Uani 1 1 d . . .
H26 H 0.5398 0.6345 0.1808 0.020 Uiso 1 1 calc R . .
C31 C 0.8805(3) 0.7296(3) 0.2641(3) 0.0167(8) Uani 1 1 d . . .
C32 C 0.8220(3) 0.6359(3) 0.2620(3) 0.0175(8) Uani 1 1 d . . .
C33 C 0.7159(3) 0.6383(3) 0.3396(3) 0.0172(8) Uani 1 1 d . . .
C34 C 0.7115(4) 0.7347(4) 0.3881(3) 0.0192(8) Uani 1 1 d . . .
C35 C 0.8116(4) 0.7915(3) 0.3428(3) 0.0187(8) Uani 1 1 d . . .
C41 C 0.9933(3) 0.7578(4) 0.1974(3) 0.0221(8) Uani 1 1 d . . .
H41A H 1.0666 0.7039 0.2217 0.033 Uiso 1 1 calc R . .
H41B H 0.9983 0.8368 0.1979 0.033 Uiso 1 1 calc R . .
H41C H 0.9876 0.7508 0.1296 0.033 Uiso 1 1 calc R . .
C42 C 0.8649(4) 0.5493(4) 0.1923(3) 0.0213(8) Uani 1 1 d . . .
H42A H 0.8938 0.5888 0.1266 0.032 Uiso 1 1 calc R . .
H42B H 0.7965 0.5158 0.1866 0.032 Uiso 1 1 calc R . .
H42C H 0.9317 0.4878 0.2189 0.032 Uiso 1 1 calc R . .
C43 C 0.6331(4) 0.5515(4) 0.3699(3) 0.0235(9) Uani 1 1 d . . .
H43A H 0.6606 0.4949 0.4284 0.035 Uiso 1 1 calc R . .
H43B H 0.6369 0.5117 0.3152 0.035 Uiso 1 1 calc R . .
H43C H 0.5486 0.5922 0.3856 0.035 Uiso 1 1 calc R . .
C44 C 0.6163(4) 0.7712(4) 0.4730(3) 0.0260(9) Uani 1 1 d . . .
H44A H 0.6500 0.7380 0.5365 0.039 Uiso 1 1 calc R . .
H44B H 0.5423 0.7433 0.4727 0.039 Uiso 1 1 calc R . .
H44C H 0.5959 0.8556 0.4642 0.039 Uiso 1 1 calc R . .
C45 C 0.8439(4) 0.8906(4) 0.3773(3) 0.0267(9) Uani 1 1 d . . .
H45A H 0.7691 0.9481 0.3903 0.040 Uiso 1 1 calc R . .
H45B H 0.8995 0.9268 0.3255 0.040 Uiso 1 1 calc R . .
H45C H 0.8840 0.8603 0.4382 0.040 Uiso 1 1 calc R . .
C51 C 0.2107(3) 0.4782(3) 0.3238(3) 0.0124(7) Uani 1 1 d . . .
C52 C 0.2550(3) 0.5749(3) 0.3303(3) 0.0153(7) Uani 1 1 d . . .
H52 H 0.3225 0.5944 0.2857 0.018 Uiso 1 1 calc R . .
C53 C 0.2001(3) 0.6431(3) 0.4025(3) 0.0144(7) Uani 1 1 d . . .
C54 C 0.0991(3) 0.6143(3) 0.4728(3) 0.0133(7) Uani 1 1 d . . .
C55 C 0.0517(3) 0.5154(3) 0.4658(3) 0.0119(7) Uani 1 1 d . . .
C56 C 0.1071(3) 0.4469(3) 0.3891(3) 0.0129(7) Uani 1 1 d . . .
C57 C 0.0553(3) 0.3503(3) 0.3836(3) 0.0148(7) Uani 1 1 d . . .
H57 H 0.0896 0.3062 0.3336 0.018 Uiso 1 1 calc R . .
C58 C -0.0421(3) 0.3212(3) 0.4489(3) 0.0151(7) Uani 1 1 d . . .
H58 H -0.0729 0.2575 0.4428 0.018 Uiso 1 1 calc R . .
S1 S 0.28592(8) 0.39642(8) 0.22768(7) 0.01421(19) Uani 1 1 d . . .
O1 O 0.3894(2) 0.4508(2) 0.1794(2) 0.0192(6) Uani 1 1 d . . .
O2 O 0.3249(2) 0.2750(2) 0.28001(19) 0.0172(5) Uani 1 1 d . . .
O3 O 0.1918(2) 0.4098(2) 0.15993(19) 0.0188(6) Uani 1 1 d . . .
S2 S 0.26313(9) 0.76664(9) 0.40590(8) 0.0231(2) Uani 1 1 d . . .
O4 O 0.3581(3) 0.7728(2) 0.3185(2) 0.0231(6) Uani 1 1 d . . .
O5 O 0.3164(3) 0.7367(3) 0.5022(2) 0.0382(8) Uani 1 1 d . . .
O6 O 0.1600(3) 0.8678(3) 0.3996(3) 0.0458(10) Uani 1 1 d . . .
O7 O 0.5148(2) 0.9194(2) 0.24759(18) 0.0141(5) Uani 1 1 d D . .
H7A H 0.4507(16) 0.887(2) 0.279(3) 0.021 Uiso 1 1 d D . .
H7B H 0.511(2) 0.978(2) 0.280(3) 0.021 Uiso 1 1 d D . .
O8 O 0.2595(3) 0.8039(3) 0.6869(2) 0.0250(6) Uani 1 1 d D . .
H8A H 0.267(4) 0.786(4) 0.6256(18) 0.037 Uiso 1 1 d D . .
H8B H 0.1774(13) 0.830(4) 0.701(3) 0.037 Uiso 1 1 d D . .
O9 O 0.1721(4) 0.6063(3) 0.9965(2) 0.0381(8) Uani 1 1 d D . .
H9A H 0.236(3) 0.599(5) 0.948(3) 0.057 Uiso 1 1 d D . .
H9B H 0.192(5) 0.539(3) 1.042(3) 0.057 Uiso 1 1 d D . .
O10 O 0.6512(3) 0.3904(3) 0.1715(2) 0.0278(7) Uani 1 1 d D . .
H10A H 0.5687(12) 0.398(4) 0.175(4) 0.042 Uiso 1 1 d D . .
H10B H 0.675(4) 0.322(3) 0.214(3) 0.042 Uiso 1 1 d D . .
O11 O 0.5356(3) 0.0967(3) 0.3236(2) 0.0261(7) Uani 1 1 d D . .
H11A H 0.476(3) 0.163(2) 0.311(4) 0.039 Uiso 1 1 d D . .
H11B H 0.603(2) 0.127(3) 0.321(4) 0.039 Uiso 1 1 d D . .
O12 O 0.2124(4) 0.0760(4) 0.2855(3) 0.0582(11) Uani 1 1 d D . .
H12A H 0.252(6) 0.122(5) 0.308(4) 0.087 Uiso 1 1 d D . .
H12B H 0.208(7) 0.019(4) 0.342(3) 0.087 Uiso 1 1 d D . .
O13 O 0.9796(3) 0.1227(4) 0.2223(4) 0.0565(11) Uani 1 1 d D . .
H13A H 1.023(5) 0.071(3) 0.184(3) 0.085 Uiso 1 1 d D . .
H13B H 1.023(6) 0.098(6) 0.276(3) 0.085 Uiso 1 1 d D . .
O14 O 0.0588(4) 0.2871(4) 0.0628(3) 0.0509(10) Uani 1 1 d D . .
H14A H 0.064(7) 0.237(4) 0.122(3) 0.076 Uiso 1 1 d D . .
H14B H 0.099(6) 0.339(4) 0.075(4) 0.076 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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0348
0 -1 -1 0.0308
1 1 0 0.0173
-1 -1 0 0.0235
-4 3 -6 0.2205
3 -2 5 0.1868
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
_geom_angle_publ_flag
N11 Rh1 N21 77.32(12) . . ?
N11 Rh1 C31 97.41(13) . . ?
N21 Rh1 C31 126.32(13) . . ?
N11 Rh1 C32 122.40(13) . . ?
N21 Rh1 C32 99.44(13) . . ?
C31 Rh1 C32 39.12(15) . . ?
N11 Rh1 O7 84.10(11) . . ?
N21 Rh1 O7 82.04(10) . . ?
C31 Rh1 O7 151.37(12) . . ?
C32 Rh1 O7 153.28(12) . . ?
N11 Rh1 C35 107.03(14) . . ?
N21 Rh1 C35 164.70(12) . . ?
C31 Rh1 C35 39.38(14) . . ?
C32 Rh1 C35 65.68(14) . . ?
O7 Rh1 C35 112.77(12) . . ?
N11 Rh1 C34 142.54(14) . . ?
N21 Rh1 C34 140.03(14) . . ?
C31 Rh1 C34 65.11(14) . . ?
C32 Rh1 C34 65.14(14) . . ?
O7 Rh1 C34 96.55(12) . . ?
C35 Rh1 C34 38.52(15) . . ?
N11 Rh1 C33 161.55(12) . . ?
N21 Rh1 C33 105.84(13) . . ?
C31 Rh1 C33 65.79(15) . . ?
C32 Rh1 C33 39.43(14) . . ?
O7 Rh1 C33 114.27(12) . . ?
C35 Rh1 C33 65.39(15) . . ?
C34 Rh1 C33 38.67(15) . . ?
C16 N11 C12 118.2(3) . . ?
C16 N11 Rh1 125.3(3) . . ?
C12 N11 Rh1 116.5(2) . . ?
N11 C12 C13 122.2(3) . . ?
N11 C12 C22 114.7(3) . . ?
C13 C12 C22 123.1(3) . . ?
C14 C13 C12 118.9(4) . . ?
C15 C14 C13 119.2(4) . . ?
C16 C15 C14 119.2(4) . . ?
N11 C16 C15 122.3(4) . . ?
C26 N21 C22 119.1(3) . . ?
C26 N21 Rh1 125.0(2) . . ?
C22 N21 Rh1 115.7(2) . . ?
N21 C22 C23 121.0(3) . . ?
N21 C22 C12 115.7(3) . . ?
C23 C22 C12 123.2(3) . . ?
C24 C23 C22 119.5(4) . . ?
C25 C24 C23 119.2(3) . . ?
C24 C25 C26 119.0(3) . . ?
N21 C26 C25 122.2(3) . . ?
C32 C31 C35 108.2(3) . . ?
C32 C31 C41 125.8(3) . . ?
C35 C31 C41 126.0(3) . . ?
C32 C31 Rh1 70.5(2) . . ?
C35 C31 Rh1 71.3(2) . . ?
C41 C31 Rh1 124.3(3) . . ?
C31 C32 C33 108.4(3) . . ?
C31 C32 C42 125.5(3) . . ?
C33 C32 C42 126.2(3) . . ?
C31 C32 Rh1 70.4(2) . . ?
C33 C32 Rh1 71.5(2) . . ?
C42 C32 Rh1 124.6(3) . . ?
C34 C33 C32 106.7(3) . . ?
C34 C33 C43 126.0(3) . . ?
C32 C33 C43 127.1(4) . . ?
C34 C33 Rh1 70.7(2) . . ?
C32 C33 Rh1 69.1(2) . . ?
C43 C33 Rh1 129.0(3) . . ?
C35 C34 C33 109.5(3) . . ?
C35 C34 C44 124.9(4) . . ?
C33 C34 C44 125.6(4) . . ?
C35 C34 Rh1 70.5(2) . . ?
C33 C34 Rh1 70.7(2) . . ?
C44 C34 Rh1 124.9(3) . . ?
C34 C35 C31 107.3(3) . . ?
C34 C35 C45 125.5(4) . . ?
C31 C35 C45 127.0(4) . . ?
C34 C35 Rh1 71.0(2) . . ?
C31 C35 Rh1 69.3(2) . . ?
C45 C35 Rh1 128.6(3) . . ?
C52 C51 C56 121.2(3) . . ?
C52 C51 S1 117.9(3) . . ?
C56 C51 S1 120.9(3) . . ?
C51 C52 C53 120.9(3) . . ?
C52 C53 C54 120.8(3) . . ?
C52 C53 S2 118.2(3) . . ?
C54 C53 S2 121.0(3) . . ?
C53 C54 C55 118.6(3) . . ?
C53 C54 C58 123.2(3) . 2_566 ?
C55 C54 C58 118.2(3) . 2_566 ?
C55 C55 C54 120.3(4) 2_566 . ?
C55 C55 C56 119.4(4) 2_566 . ?
C54 C55 C56 120.2(3) . . ?
C51 C56 C57 123.4(3) . . ?
C51 C56 C55 118.1(3) . . ?
C57 C56 C55 118.4(3) . . ?
C58 C57 C56 121.8(3) . . ?
C57 C58 C54 121.7(3) . 2_566 ?
O1 S1 O2 113.63(16) . . ?
O1 S1 O3 112.97(16) . . ?
O2 S1 O3 112.47(16) . . ?
O1 S1 C51 105.16(16) . . ?
O2 S1 C51 105.88(16) . . ?
O3 S1 C51 105.85(16) . . ?
O6 S2 O5 113.2(2) . . ?
O6 S2 O4 113.7(2) . . ?
O5 S2 O4 112.64(18) . . ?
O6 S2 C53 106.44(18) . . ?
O5 S2 C53 105.03(18) . . ?
O4 S2 C53 104.82(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N11 2.105(3) . ?
Rh1 N21 2.108(3) . ?
Rh1 C31 2.136(4) . ?
Rh1 C32 2.137(4) . ?
Rh1 O7 2.149(2) . ?
Rh1 C35 2.162(4) . ?
Rh1 C34 2.169(4) . ?
Rh1 C33 2.169(4) . ?
N11 C16 1.349(5) . ?
N11 C12 1.355(5) . ?
C12 C13 1.389(5) . ?
C12 C22 1.476(5) . ?
C13 C14 1.386(6) . ?
C14 C15 1.382(6) . ?
C15 C16 1.383(6) . ?
N21 C26 1.343(5) . ?
N21 C22 1.357(5) . ?
C22 C23 1.390(5) . ?
C23 C24 1.384(5) . ?
C24 C25 1.383(6) . ?
C25 C26 1.384(5) . ?
C31 C32 1.431(5) . ?
C31 C35 1.449(5) . ?
C31 C41 1.490(5) . ?
C32 C33 1.453(5) . ?
C32 C42 1.501(5) . ?
C33 C34 1.436(6) . ?
C33 C43 1.498(5) . ?
C34 C35 1.429(6) . ?
C34 C44 1.504(5) . ?
C35 C45 1.502(6) . ?
C51 C52 1.385(5) . ?
C51 C56 1.411(5) . ?
C51 S1 1.787(3) . ?
C52 C53 1.388(5) . ?
C53 C54 1.413(5) . ?
C53 S2 1.791(4) . ?
C54 C55 1.430(5) . ?
C54 C58 1.431(5) 2_566 ?
C55 C55 1.427(7) 2_566 ?
C55 C56 1.439(5) . ?
C56 C57 1.429(5) . ?
C57 C58 1.351(5) . ?
C58 C54 1.431(5) 2_566 ?
S1 O1 1.453(3) . ?
S1 O2 1.458(3) . ?
S1 O3 1.459(3) . ?
S2 O6 1.444(4) . ?
S2 O5 1.462(3) . ?
S2 O4 1.462(3) . ?
