#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/21/4112160.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_4112160
loop_
_publ_author_name
'Duoli Sun'
'Sergiy V. Rosokha'
'Jay K. Kochi'
_publ_section_title
;
 Donor-Acceptor (Electronic) Coupling in the Precursor Complex to Organic
 Electron Transfer: Intermolecular and Intramolecular Self-Exchange
 between Phenothiazine Redox Centers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1388
_journal_page_last               1401
_journal_paper_doi               10.1021/ja038746v
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source        'chemical synthesis'
_chemical_formula_sum            'C32.5 H25 Cl13 N2 S2 Sb2'
_chemical_formula_weight         1212.02
_chemical_name_systematic
; 
 1,2-Bis(phenothiazin-10-ylmethyl)benzene dication 
 bis(hexachloroantimonate) salt, dichloromethane hemysolvate 
;
_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_creation_method           SHELXL
_cell_angle_alpha                96.2950(10)
_cell_angle_beta                 99.8730(10)
_cell_angle_gamma                98.0620(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0687(5)
_cell_length_b                   10.7149(5)
_cell_length_c                   21.4747(11)
_cell_measurement_reflns_used    6750
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     2238.60(19)
_computing_cell_refinement       'SAINT V6.28 (BrukerAXS, 1997-2001)'
_computing_data_collection       'SMART V5.625 (BrukerAXS, 1997-2001)'
_computing_data_reduction        'SAINT & SADABS V2.06 (Sheldrick, 2000)'
_computing_molecular_graphics    'XP V5.06 (BrukerAXS, 1997-99)'
_computing_publication_material  'SHELXL-93, XCIF V5.05 (BrukerAXS, 1997-99)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method
;
ω-scan, frame range 0.3 deg, hemisphere
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24619
_diffrn_reflns_theta_max         31.98
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    2.104
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   'Semi-empirical (SADABS procedure)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             1178
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.123
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.004
_refine_ls_goodness_of_fit_obs   1.040
_refine_ls_hydrogen_treatment
;
 riding model with Uiso=1.2Uiso/eq of an adjacent carbon atom
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         13902
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.087
_refine_ls_restrained_S_obs      1.041
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_obs          0.0524
_refine_ls_shift/esd_max         0.036
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0827P)²+2.4976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1619
_refine_ls_wR_factor_obs         0.1320
_reflns_number_observed          10121
_reflns_number_total             13938
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja038746vsi20030929_123119.cif
_cod_data_source_block           sunysx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0827P)^2^+2.4976P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0827P)^2^+2.4976P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2238.6(2)
_cod_original_formula_sum        'C32.50 H25 Cl13 N2 S2 Sb2'
_cod_database_code               4112160
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Sb1 Sb 0.07685(3) 0.41590(2) -0.214632(13) 0.03080(8) Uani 1 d . .
Cl1 Cl 0.21081(12) 0.47477(10) -0.29026(6) 0.0436(3) Uani 1 d . .
Cl2 Cl -0.05651(12) 0.36140(12) -0.13782(6) 0.0481(3) Uani 1 d . .
Cl3 Cl -0.06786(13) 0.25677(14) -0.29084(6) 0.0543(3) Uani 1 d . .
Cl4 Cl 0.2190(2) 0.57496(15) -0.13890(8) 0.0723(5) Uani 1 d . .
Cl5 Cl 0.21947(13) 0.26631(13) -0.18502(7) 0.0525(3) Uani 1 d . .
Cl6 Cl -0.0635(2) 0.5661(2) -0.24456(11) 0.0890(7) Uani 1 d . .
Sb2 Sb 0.5000 0.0000 0.5000 0.04110(12) Uani 1 d S .
Cl7 Cl 0.39350(13) -0.00901(14) 0.39265(5) 0.0518(3) Uani 1 d . .
Cl8 Cl 0.45333(14) 0.21011(13) 0.52231(6) 0.0521(3) Uani 1 d . .
Cl9 Cl 0.71303(12) 0.08279(14) 0.47578(6) 0.0526(3) Uani 1 d . .
Sb3 Sb 0.5000 0.0000 0.0000 0.02807(9) Uani 1 d S .
Cl10 Cl 0.38163(13) 0.17337(11) -0.01409(6) 0.0441(3) Uani 1 d . .
Cl11 Cl 0.34057(12) -0.12686(12) -0.08378(6) 0.0455(3) Uani 1 d . .
Cl12 Cl 0.64120(12) 0.06540(10) -0.07232(5) 0.0402(2) Uani 1 d . .
S1 S 0.79831(11) -1.15438(11) 0.36248(6) 0.0385(2) Uani 1 d . .
S2 S 0.06474(11) -0.72804(10) 0.02332(6) 0.0373(2) Uani 1 d . .
N1 N 0.7026(3) -0.9347(3) 0.2909(2) 0.0302(7) Uani 1 d . .
N2 N 0.3070(3) -0.7190(3) 0.1359(2) 0.0261(6) Uani 1 d . .
C1 C 0.8312(4) -0.9105(4) 0.3304(2) 0.0349(9) Uani 1 d . .
C2 C 0.9118(5) -0.7890(5) 0.3398(3) 0.0495(12) Uani 1 d . .
H2A H 0.8767(5) -0.7221(5) 0.3202(3) 0.059 Uiso 1 calc R .
C3 C 1.0397(6) -0.7662(6) 0.3765(3) 0.063(2) Uani 1 d . .
H3A H 1.0927(6) -0.6838(6) 0.3814(3) 0.076 Uiso 1 calc R .
C4 C 1.0945(5) -0.8613(6) 0.4073(3) 0.063(2) Uani 1 d . .
H4A H 1.1842(5) -0.8442(6) 0.4323(3) 0.076 Uiso 1 calc R .
C5 C 1.0177(5) -0.9788(5) 0.4009(3) 0.0506(12) Uani 1 d . .
H5A H 1.0537(5) -1.0436(5) 0.4221(3) 0.061 Uiso 1 calc R .
C6 C 0.8852(4) -1.0051(4) 0.3631(2) 0.0357(9) Uani 1 d . .
C7 C 0.6420(4) -1.1519(4) 0.3159(2) 0.0304(8) Uani 1 d . .
C8 C 0.5469(4) -1.2630(4) 0.3082(2) 0.0365(9) Uani 1 d . .
H8A H 0.5694(4) -1.3317(4) 0.3302(2) 0.044 Uiso 1 calc R .
C9 C 0.4228(5) -1.2746(4) 0.2697(2) 0.0406(10) Uani 1 d . .
H9A H 0.3588(5) -1.3508(4) 0.2647(2) 0.049 Uiso 1 calc R .
C10 C 0.3900(4) -1.1737(4) 0.2374(2) 0.0376(9) Uani 1 d . .
H10A H 0.3033(4) -1.1819(4) 0.2102(2) 0.045 Uiso 1 calc R .
C11 C 0.4807(4) -1.0627(4) 0.2443(2) 0.0350(9) Uani 1 d . .
H11A H 0.4558(4) -0.9950(4) 0.2220(2) 0.042 Uiso 1 calc R .
C12 C 0.6111(4) -1.0476(4) 0.2842(2) 0.0291(7) Uani 1 d . .
C13 C 0.6598(4) -0.8362(4) 0.2521(2) 0.0325(8) Uani 1 d . .
H13A H 0.6117(4) -0.8782(4) 0.2092(2) 0.039 Uiso 1 calc R .
H13B H 0.7424(4) -0.7796(4) 0.2467(2) 0.039 Uiso 1 calc R .
C14 C 0.5672(4) -0.7561(4) 0.2810(2) 0.0300(8) Uani 1 d . .
C15 C 0.5850(5) -0.7253(4) 0.3469(2) 0.0385(9) Uani 1 d . .
H15A H 0.6521(5) -0.7590(4) 0.3739(2) 0.046 Uiso 1 calc R .
C16 C 0.5060(5) -0.6460(4) 0.3737(2) 0.0440(10) Uani 1 d . .
H16A H 0.5184(5) -0.6270(4) 0.4188(2) 0.053 Uiso 1 calc R .
C17 C 0.4095(5) -0.5945(4) 0.3352(2) 0.0428(10) Uani 1 d . .
H17A H 0.3575(5) -0.5381(4) 0.3536(2) 0.051 Uiso 1 calc R .
C18 C 0.3894(4) -0.6259(4) 0.2694(2) 0.0356(9) Uani 1 d . .
H18A H 0.3221(4) -0.5916(4) 0.2429(2) 0.043 Uiso 1 calc R .
C19 C 0.4663(4) -0.7069(3) 0.2418(2) 0.0284(7) Uani 1 d . .
C20 C 0.4394(4) -0.7431(4) 0.1704(2) 0.0281(7) Uani 1 d . .
H20A H 0.5137(4) -0.6956(4) 0.1533(2) 0.034 Uiso 1 calc R .
H20B H 0.4438(4) -0.8348(4) 0.1610(2) 0.034 Uiso 1 calc R .
C21 C 0.1937(4) -0.8119(4) 0.1313(2) 0.0295(8) Uani 1 d . .
C22 C 0.1904(4) -0.8973(4) 0.1768(2) 0.0339(8) Uani 1 d . .
H22A H 0.2633(4) -0.8872(4) 0.2124(2) 0.041 Uiso 1 calc R .
C23 C 0.0824(5) -0.9952(4) 0.1699(2) 0.0409(10) Uani 1 d . .
H23A H 0.0811(5) -1.0512(4) 0.2013(2) 0.049 Uiso 1 calc R .
C24 C -0.0252(5) -1.0135(5) 0.1177(3) 0.0470(11) Uani 1 d . .
H24A H -0.0970(5) -1.0837(5) 0.1126(3) 0.056 Uiso 1 calc R .
C25 C -0.0273(5) -0.9301(4) 0.0739(2) 0.0424(10) Uani 1 d . .
H25A H -0.1013(5) -0.9419(4) 0.0387(2) 0.051 Uiso 1 calc R .
C26 C 0.0797(4) -0.8266(4) 0.0806(2) 0.0329(8) Uani 1 d . .
C27 C 0.2011(4) -0.6087(4) 0.0514(2) 0.0314(8) Uani 1 d . .
C28 C 0.2095(5) -0.5047(4) 0.0168(2) 0.0382(9) Uani 1 d . .
H28A H 0.1403(5) -0.5026(4) -0.0191(2) 0.046 Uiso 1 calc R .
C29 C 0.3163(5) -0.4071(4) 0.0343(2) 0.0431(10) Uani 1 d . .
H29A H 0.3219(5) -0.3376(4) 0.0105(2) 0.052 Uiso 1 calc R .
C30 C 0.4180(5) -0.4089(4) 0.0875(2) 0.0417(10) Uani 1 d . .
H30A H 0.4908(5) -0.3392(4) 0.1001(2) 0.050 Uiso 1 calc R .
C31 C 0.4139(4) -0.5093(4) 0.1215(2) 0.0351(9) Uani 1 d . .
H31A H 0.4838(4) -0.5088(4) 0.1574(2) 0.042 Uiso 1 calc R .
C32 C 0.3070(4) -0.6137(3) 0.1038(2) 0.0281(7) Uani 1 d . .
Cl1A Cl 0.0013(8) 0.6924(7) 0.4670(4) 0.083(2) Uiso 0.279(5) d PD 1
Cl2A Cl 0.2221(14) 0.5463(13) 0.4786(7) 0.154(5) Uiso 0.279(5) d PD 1
C1A C 0.0872(22) 0.5953(20) 0.4487(11) 0.062(5) Uiso 0.279(5) d PD 1
H1AA H 0.1072(22) 0.6181(20) 0.4074(11) 0.074 Uiso 0.279(5) calc PR 1
H1AB H 0.0198(22) 0.5159(20) 0.4374(11) 0.074 Uiso 0.279(5) calc PR 1
Cl1B Cl -0.0445(17) 0.5593(17) 0.4627(9) 0.160(7) Uiso 0.221(5) d PD 2
Cl2B Cl -0.2968(11) 0.5334(10) 0.5181(5) 0.091(3) Uiso 0.221(5) d PD 2
C1B C -0.1810(21) 0.5409(22) 0.4743(11) 0.047(5) Uiso 0.221(5) d PD 2
H1BA H -0.2129(21) 0.4570(22) 0.4478(11) 0.056 Uiso 0.221(5) calc PR 2
H1BB H -0.2173(21) 0.6013(22) 0.4467(11) 0.056 Uiso 0.221(5) calc PR 2
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
Cl4 Sb1 Cl6 89.23(8) . .
Cl4 Sb1 Cl3 179.50(6) . .
Cl6 Sb1 Cl3 90.32(7) . .
Cl4 Sb1 Cl1 88.67(5) . .
Cl6 Sb1 Cl1 89.38(5) . .
Cl3 Sb1 Cl1 91.53(4) . .
Cl4 Sb1 Cl5 90.55(6) . .
Cl6 Sb1 Cl5 179.42(5) . .
Cl3 Sb1 Cl5 89.91(5) . .
Cl1 Sb1 Cl5 90.08(4) . .
Cl4 Sb1 Cl2 90.32(4) . .
Cl6 Sb1 Cl2 89.96(5) . .
Cl3 Sb1 Cl2 89.48(4) . .
Cl1 Sb1 Cl2 178.80(4) . .
Cl5 Sb1 Cl2 90.58(5) . .
Cl7 Sb2 Cl7 180.0 2_656 .
Cl7 Sb2 Cl9 90.55(4) 2_656 2_656
Cl7 Sb2 Cl9 89.45(4) . 2_656
Cl7 Sb2 Cl9 89.45(4) 2_656 .
Cl7 Sb2 Cl9 90.55(4) . .
Cl9 Sb2 Cl9 180.0 2_656 .
Cl7 Sb2 Cl8 90.10(5) 2_656 2_656
Cl7 Sb2 Cl8 89.91(5) . 2_656
Cl9 Sb2 Cl8 90.15(5) 2_656 2_656
Cl9 Sb2 Cl8 89.85(5) . 2_656
Cl7 Sb2 Cl8 89.91(5) 2_656 .
Cl7 Sb2 Cl8 90.09(5) . .
Cl9 Sb2 Cl8 89.85(5) 2_656 .
Cl9 Sb2 Cl8 90.15(5) . .
Cl8 Sb2 Cl8 180.0 2_656 .
Cl11 Sb3 Cl11 180.0 2_655 .
Cl11 Sb3 Cl10 90.07(5) 2_655 2_655
Cl11 Sb3 Cl10 89.94(5) . 2_655
Cl11 Sb3 Cl10 89.94(5) 2_655 .
Cl11 Sb3 Cl10 90.06(5) . .
Cl10 Sb3 Cl10 180.0 2_655 .
Cl11 Sb3 Cl12 90.97(4) 2_655 2_655
Cl11 Sb3 Cl12 89.03(4) . 2_655
Cl10 Sb3 Cl12 90.82(4) 2_655 2_655
Cl10 Sb3 Cl12 89.18(4) . 2_655
Cl11 Sb3 Cl12 89.03(4) 2_655 .
Cl11 Sb3 Cl12 90.96(4) . .
Cl10 Sb3 Cl12 89.18(4) 2_655 .
Cl10 Sb3 Cl12 90.82(4) . .
Cl12 Sb3 Cl12 180.0 2_655 .
C6 S1 C7 103.2(2) . .
C26 S2 C27 102.5(2) . .
C12 N1 C1 124.2(3) . .
C12 N1 C13 117.0(3) . .
C1 N1 C13 118.8(3) . .
C21 N2 C32 123.9(3) . .
C21 N2 C20 117.5(3) . .
C32 N2 C20 118.1(3) . .
N1 C1 C2 120.7(4) . .
N1 C1 C6 121.9(4) . .
C2 C1 C6 117.4(4) . .
C3 C2 C1 120.9(5) . .
C2 C3 C4 121.5(5) . .
C5 C4 C3 119.2(5) . .
C4 C5 C6 120.6(5) . .
C1 C6 C5 120.4(4) . .
C1 C6 S1 124.3(3) . .
C5 C6 S1 115.2(3) . .
C8 C7 C12 120.8(4) . .
C8 C7 S1 115.8(3) . .
C12 C7 S1 123.3(3) . .
C9 C8 C7 121.0(4) . .
C8 C9 C10 119.4(4) . .
C11 C10 C9 121.1(4) . .
C10 C11 C12 120.8(4) . .
N1 C12 C7 122.7(3) . .
N1 C12 C11 120.4(3) . .
C7 C12 C11 116.8(4) . .
N1 C13 C14 113.7(3) . .
C15 C14 C19 118.9(4) . .
C15 C14 C13 120.4(4) . .
C19 C14 C13 120.6(4) . .
C16 C15 C14 120.8(4) . .
C17 C16 C15 120.4(4) . .
C16 C17 C18 119.3(4) . .
C17 C18 C19 121.0(4) . .
C18 C19 C14 119.4(4) . .
C18 C19 C20 120.1(3) . .
C14 C19 C20 120.5(4) . .
N2 C20 C19 115.4(3) . .
N2 C21 C22 120.3(3) . .
N2 C21 C26 121.9(3) . .
C22 C21 C26 117.9(3) . .
C23 C22 C21 120.5(4) . .
C22 C23 C24 121.1(4) . .
C25 C24 C23 119.8(4) . .
C24 C25 C26 120.5(4) . .
C25 C26 C21 120.1(4) . .
C25 C26 S2 116.1(3) . .
C21 C26 S2 123.8(3) . .
C28 C27 C32 119.8(4) . .
C28 C27 S2 116.0(3) . .
C32 C27 S2 124.0(3) . .
C29 C28 C27 120.3(4) . .
C28 C29 C30 120.2(4) . .
C31 C30 C29 120.9(4) . .
C30 C31 C32 120.6(4) . .
N2 C32 C31 120.7(3) . .
N2 C32 C27 121.2(3) . .
C31 C32 C27 118.1(3) . .
Cl1A C1A Cl2A 138.2(16) . .
C1B Cl1B Cl1B 96.9(15) . 2_566
Cl1B C1B Cl2B 155.3(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 Cl4 2.3469(13) .
Sb1 Cl6 2.3561(15) .
Sb1 Cl3 2.3626(12) .
Sb1 Cl1 2.3647(10) .
Sb1 Cl5 2.3647(12) .
Sb1 Cl2 2.3698(10) .
Sb2 Cl7 2.3553(11) 2_656
Sb2 Cl7 2.3554(11) .
Sb2 Cl9 2.3681(12) 2_656
Sb2 Cl9 2.3681(12) .
Sb2 Cl8 2.3782(14) 2_656
Sb2 Cl8 2.3782(14) .
Sb3 Cl11 2.3499(11) 2_655
Sb3 Cl11 2.3500(11) .
Sb3 Cl10 2.3629(11) 2_655
Sb3 Cl10 2.3629(11) .
Sb3 Cl12 2.3749(10) 2_655
Sb3 Cl12 2.3750(10) .
S1 C6 1.709(4) .
S1 C7 1.719(4) .
S2 C26 1.708(4) .
S2 C27 1.714(4) .
N1 C12 1.391(5) .
N1 C1 1.395(5) .
N1 C13 1.479(5) .
N2 C21 1.386(5) .
N2 C32 1.386(4) .
N2 C20 1.481(5) .
C1 C2 1.409(6) .
C1 C6 1.413(6) .
C2 C3 1.364(7) .
C3 C4 1.401(8) .
C4 C5 1.361(8) .
C5 C6 1.411(6) .
C7 C8 1.394(6) .
C7 C12 1.415(5) .
C8 C9 1.357(7) .
C9 C10 1.395(6) .
C10 C11 1.371(6) .
C11 C12 1.418(5) .
C13 C14 1.517(6) .
C14 C15 1.392(6) .
C14 C19 1.405(5) .
C15 C16 1.387(7) .
C16 C17 1.380(7) .
C17 C18 1.389(7) .
C18 C19 1.392(6) .
C19 C20 1.507(5) .
C21 C22 1.412(5) .
C21 C26 1.417(6) .
C22 C23 1.377(6) .
C23 C24 1.395(7) .
C24 C25 1.366(6) .
C25 C26 1.409(6) .
C27 C28 1.408(5) .
C27 C32 1.422(5) .
C28 C29 1.360(6) .
C29 C30 1.401(7) .
C30 C31 1.364(6) .
C31 C32 1.408(5) .
Cl1A C1A 1.50(2) .
Cl2A C1A 1.58(2) .
Cl1B C1B 1.43(2) .
Cl1B Cl1B 2.29(4) 2_566
Cl2B C1B 1.62(2) .
