#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:26:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179790 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/86/7008687.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_7008687
loop_
_publ_author_name
'Patel, Denish V.'
'Mihalcik, David J.'
'Kreisel, Kevin A.'
'Yap, Glenn P. A.'
'Zakharov, Lev N.'
'Kassel, W. Scott'
'Rheingold, Arnold L.'
'Rabinovich, Daniel'
_publ_section_title
;
 Tris(mercaptoimidazolyl)borate complexes of the coinage metals:
 syntheses and molecular structures of the first gold compounds and
 related copper and silver derivatives.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2410
_journal_page_last               2416
_journal_paper_doi               10.1039/b506046j
_journal_year                    2005
_chemical_formula_sum            'C44 H72 Ag2 B2 Cl4 N12 S6'
_chemical_formula_weight         1340.66
_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_creation_method           SHELXL-97
_cell_angle_alpha                95.4430(10)
_cell_angle_beta                 112.8110(10)
_cell_angle_gamma                106.6360(10)
_cell_formula_units_Z            1
_cell_length_a                   11.1232(6)
_cell_length_b                   11.1843(6)
_cell_length_c                   13.7964(8)
_cell_measurement_reflns_used    8203
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.56
_cell_volume                     1474.14(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11677
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Cololess
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0443P)²+0.5179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                5635
_reflns_number_total             6235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506046j.txt
_cod_data_source_block           drab64
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008687
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
Ag1 Ag 0.923869(18) 0.582155(17) 0.535992(15) 0.01801(7) Uani 1 1 d . . .
S1 S 0.92416(6) 0.36582(5) 0.58929(5) 0.01528(12) Uani 1 1 d . . .
S2 S 0.72019(6) 0.61933(6) 0.39075(5) 0.01837(13) Uani 1 1 d . . .
S3 S 0.94681(7) 0.22935(6) 0.29688(5) 0.02112(14) Uani 1 1 d . . .
B1 B 0.7126(3) 0.3197(3) 0.3320(2) 0.0151(5) Uani 1 1 d . . .
N1 N 0.7174(2) 0.21207(19) 0.39458(16) 0.0165(4) Uani 1 1 d . . .
N2 N 0.7835(2) 0.10530(19) 0.51898(17) 0.0168(4) Uani 1 1 d . . .
N3 N 0.5848(2) 0.35814(19) 0.31973(16) 0.0153(4) Uani 1 1 d . . .
N4 N 0.4435(2) 0.46636(19) 0.30269(16) 0.0159(4) Uani 1 1 d . . .
N5 N 0.6946(2) 0.26341(19) 0.21716(16) 0.0163(4) Uani 1 1 d . . .
N6 N 0.7395(2) 0.17785(19) 0.09024(16) 0.0171(4) Uani 1 1 d . . .
C1 C 0.8048(2) 0.2253(2) 0.49868(19) 0.0143(5) Uani 1 1 d . . .
C2 C 0.6432(3) 0.0820(2) 0.3489(2) 0.0229(6) Uani 1 1 d . . .
C3 C 0.6826(3) 0.0166(3) 0.4240(2) 0.0239(6) Uani 1 1 d . . .
C4 C 0.8622(3) 0.0696(2) 0.6213(2) 0.0179(5) Uani 1 1 d . . .
C5 C 0.8482(3) 0.1385(3) 0.7151(2) 0.0250(6) Uani 1 1 d . . .
C6 C 1.0136(3) 0.1038(3) 0.6405(2) 0.0229(5) Uani 1 1 d . . .
C7 C 0.7976(3) -0.0750(3) 0.6077(3) 0.0259(6) Uani 1 1 d . . .
C8 C 0.5802(2) 0.4790(2) 0.33546(19) 0.0151(5) Uani 1 1 d . . .
C9 C 0.4496(3) 0.2710(2) 0.2819(2) 0.0196(5) Uani 1 1 d . . .
C10 C 0.3638(3) 0.3362(2) 0.2711(2) 0.0208(5) Uani 1 1 d . . .
C11 C 0.3850(3) 0.5723(2) 0.3033(2) 0.0191(5) Uani 1 1 d . . .
C12 C 0.2264(3) 0.5136(3) 0.2457(2) 0.0242(6) Uani 1 1 d . . .
C13 C 0.4317(3) 0.6375(3) 0.4208(2) 0.0239(6) Uani 1 1 d . . .
C14 C 0.4331(3) 0.6655(3) 0.2404(2) 0.0254(6) Uani 1 1 d . . .
C15 C 0.7918(3) 0.2247(2) 0.1998(2) 0.0175(5) Uani 1 1 d . . .
C16 C 0.5839(3) 0.2441(3) 0.1183(2) 0.0189(5) Uani 1 1 d . . .
C17 C 0.6102(3) 0.1920(3) 0.0405(2) 0.0205(5) Uani 1 1 d . . .
C18 C 0.8041(3) 0.1181(2) 0.0316(2) 0.0207(5) Uani 1 1 d . . .
C19 C 0.9384(3) 0.2181(3) 0.0443(3) 0.0317(7) Uani 1 1 d . . .
C20 C 0.8289(4) 0.0026(3) 0.0754(2) 0.0299(6) Uani 1 1 d . . .
C21 C 0.7027(3) 0.0693(3) -0.0879(2) 0.0246(6) Uani 1 1 d . . .
C1S C 0.2341(4) 0.4306(3) 0.8585(3) 0.0397(8) Uani 1 1 d . . .
Cl1A Cl 0.1368(10) 0.4605(9) 0.9254(7) 0.079(2) Uani 0.488(10) 1 d P A 2
Cl2A Cl 0.3620(7) 0.3735(9) 0.9291(3) 0.090(2) Uani 0.488(10) 1 d P A 2
Cl1S Cl 0.1343(7) 0.4891(4) 0.9079(5) 0.0430(10) Uani 0.512(10) 1 d P A 1
Cl2S Cl 0.2812(7) 0.3147(3) 0.9231(3) 0.0822(17) Uani 0.512(10) 1 d P A 1
H1 H 0.810(3) 0.397(2) 0.3729(19) 0.007(6) Uiso 1 1 d . . .
H2 H 0.586(4) 0.054(3) 0.282(3) 0.032(9) Uiso 1 1 d . . .
H3 H 0.658(3) -0.063(3) 0.424(3) 0.029(8) Uiso 1 1 d . . .
H5A H 0.895(3) 0.112(3) 0.779(3) 0.023(8) Uiso 1 1 d . . .
H5B H 0.886(3) 0.233(3) 0.728(2) 0.023(8) Uiso 1 1 d . . .
H5C H 0.758(4) 0.117(3) 0.698(3) 0.028(8) Uiso 1 1 d . . .
H6A H 1.019(4) 0.056(3) 0.586(3) 0.037(9) Uiso 1 1 d . . .
H6B H 1.066(4) 0.091(3) 0.708(3) 0.043(10) Uiso 1 1 d . . .
H6C H 1.058(3) 0.193(3) 0.645(2) 0.021(7) Uiso 1 1 d . . .
H7A H 0.838(3) -0.095(3) 0.671(3) 0.024(8) Uiso 1 1 d . . .
H7B H 0.800(3) -0.125(3) 0.547(3) 0.027(8) Uiso 1 1 d . . .
H7C H 0.699(3) -0.097(3) 0.591(2) 0.024(8) Uiso 1 1 d . . .
H9 H 0.427(3) 0.182(3) 0.269(2) 0.026(8) Uiso 1 1 d . . .
H10 H 0.272(4) 0.311(3) 0.250(3) 0.030(8) Uiso 1 1 d . . .
H12A H 0.189(3) 0.584(3) 0.242(3) 0.034(9) Uiso 1 1 d . . .
H12B H 0.196(3) 0.470(3) 0.168(2) 0.021(7) Uiso 1 1 d . . .
H12C H 0.188(3) 0.453(3) 0.288(2) 0.022(7) Uiso 1 1 d . . .
H13A H 0.525(3) 0.670(3) 0.456(3) 0.025(8) Uiso 1 1 d . . .
H13B H 0.390(3) 0.578(3) 0.453(3) 0.031(9) Uiso 1 1 d . . .
H13C H 0.402(3) 0.707(3) 0.421(2) 0.025(8) Uiso 1 1 d . . .
H14A H 0.392(4) 0.730(3) 0.241(3) 0.037(9) Uiso 1 1 d . . .
H14B H 0.396(3) 0.621(3) 0.167(3) 0.021(7) Uiso 1 1 d . . .
H14C H 0.530(4) 0.704(3) 0.272(3) 0.030(8) Uiso 1 1 d . . .
H16 H 0.511(3) 0.270(2) 0.112(2) 0.010(6) Uiso 1 1 d . . .
H17 H 0.560(3) 0.168(3) -0.030(2) 0.017(7) Uiso 1 1 d . . .
H19A H 0.925(4) 0.282(4) 0.015(3) 0.038(10) Uiso 1 1 d . . .
H19B H 0.978(4) 0.185(3) 0.008(3) 0.031(9) Uiso 1 1 d . . .
H19C H 0.997(3) 0.249(3) 0.117(3) 0.030(8) Uiso 1 1 d . . .
H20A H 0.743(4) -0.059(3) 0.067(3) 0.037(9) Uiso 1 1 d . . .
H20B H 0.857(4) -0.036(3) 0.031(3) 0.035(9) Uiso 1 1 d . . .
H20C H 0.888(4) 0.025(3) 0.146(3) 0.037(9) Uiso 1 1 d . . .
H21A H 0.688(3) 0.136(3) -0.120(3) 0.029(8) Uiso 1 1 d . . .
H21B H 0.744(3) 0.024(3) -0.122(3) 0.034(9) Uiso 1 1 d . . .
H21C H 0.619(3) 0.008(3) -0.098(2) 0.026(8) Uiso 1 1 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'
B B 0.0013 0.0007 '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'
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
S2 Ag1 S3 111.07(2) . 2_766 ?
S2 Ag1 S1 126.09(2) . . ?
S3 Ag1 S1 111.44(2) 2_766 . ?
S2 Ag1 S1 89.80(2) . 2_766 ?
S3 Ag1 S1 105.21(2) 2_766 2_766 ?
S1 Ag1 S1 109.153(16) . 2_766 ?
S2 Ag1 Ag1 118.747(17) . 2_766 ?
S3 Ag1 Ag1 122.449(17) 2_766 2_766 ?
S1 Ag1 Ag1 58.227(14) . 2_766 ?
S1 Ag1 Ag1 50.926(13) 2_766 2_766 ?
C1 S1 Ag1 119.10(8) . . ?
C1 S1 Ag1 93.23(8) . 2_766 ?
Ag1 S1 Ag1 70.847(16) . 2_766 ?
C8 S2 Ag1 109.08(9) . . ?
C15 S3 Ag1 117.83(9) . 2_766 ?
N1 B1 N3 109.8(2) . . ?
N1 B1 N5 107.07(19) . . ?
N3 B1 N5 108.78(19) . . ?
N1 B1 H1 108.4(13) . . ?
N3 B1 H1 113.6(13) . . ?
N5 B1 H1 109.0(13) . . ?
C1 N1 C2 108.0(2) . . ?
C1 N1 B1 126.5(2) . . ?
C2 N1 B1 125.1(2) . . ?
C1 N2 C3 108.1(2) . . ?
C1 N2 C4 127.6(2) . . ?
C3 N2 C4 124.0(2) . . ?
C8 N3 C9 107.8(2) . . ?
C8 N3 B1 127.9(2) . . ?
C9 N3 B1 124.2(2) . . ?
C8 N4 C10 108.4(2) . . ?
C8 N4 C11 127.3(2) . . ?
C10 N4 C11 124.3(2) . . ?
C15 N5 C16 108.6(2) . . ?
C15 N5 B1 123.3(2) . . ?
C16 N5 B1 128.1(2) . . ?
C15 N6 C17 108.0(2) . . ?
C15 N6 C18 127.5(2) . . ?
C17 N6 C18 124.5(2) . . ?
N1 C1 N2 107.7(2) . . ?
N1 C1 S1 126.64(18) . . ?
N2 C1 S1 125.65(18) . . ?
C3 C2 N1 108.8(2) . . ?
C3 C2 H2 129(2) . . ?
N1 C2 H2 122(2) . . ?
C2 C3 N2 107.4(2) . . ?
C2 C3 H3 134(2) . . ?
N2 C3 H3 119(2) . . ?
N2 C4 C6 108.8(2) . . ?
N2 C4 C5 109.4(2) . . ?
C6 C4 C5 112.1(2) . . ?
N2 C4 C7 108.8(2) . . ?
C6 C4 C7 109.5(2) . . ?
C5 C4 C7 108.2(2) . . ?
C4 C5 H5A 108.9(18) . . ?
C4 C5 H5B 113.3(17) . . ?
H5A C5 H5B 110(3) . . ?
C4 C5 H5C 108(2) . . ?
H5A C5 H5C 111(3) . . ?
H5B C5 H5C 106(3) . . ?
C4 C6 H6A 110(2) . . ?
C4 C6 H6B 109(2) . . ?
H6A C6 H6B 112(3) . . ?
C4 C6 H6C 113.5(18) . . ?
H6A C6 H6C 108(3) . . ?
H6B C6 H6C 104(3) . . ?
C4 C7 H7A 109(2) . . ?
C4 C7 H7B 112.5(18) . . ?
H7A C7 H7B 114(3) . . ?
C4 C7 H7C 108.9(18) . . ?
H7A C7 H7C 107(3) . . ?
H7B C7 H7C 106(3) . . ?
N4 C8 N3 107.3(2) . . ?
N4 C8 S2 126.48(19) . . ?
N3 C8 S2 126.18(18) . . ?
C10 C9 N3 108.6(2) . . ?
C10 C9 H9 127.8(19) . . ?
N3 C9 H9 123.6(19) . . ?
C9 C10 N4 107.8(2) . . ?
C9 C10 H10 132(2) . . ?
N4 C10 H10 120(2) . . ?
N4 C11 C12 108.6(2) . . ?
N4 C11 C13 108.3(2) . . ?
C12 C11 C13 109.9(2) . . ?
N4 C11 C14 109.5(2) . . ?
C12 C11 C14 107.9(2) . . ?
C13 C11 C14 112.6(2) . . ?
C11 C12 H12A 108.1(19) . . ?
C11 C12 H12B 109.5(17) . . ?
H12A C12 H12B 106(2) . . ?
C11 C12 H12C 110.7(17) . . ?
H12A C12 H12C 109(2) . . ?
H12B C12 H12C 113(2) . . ?
C11 C13 H13A 110(2) . . ?
C11 C13 H13B 109(2) . . ?
H13A C13 H13B 113(3) . . ?
C11 C13 H13C 108.0(19) . . ?
H13A C13 H13C 107(3) . . ?
H13B C13 H13C 110(3) . . ?
C11 C14 H14A 107(2) . . ?
C11 C14 H14B 109.1(17) . . ?
H14A C14 H14B 107(3) . . ?
C11 C14 H14C 111(2) . . ?
H14A C14 H14C 110(3) . . ?
H14B C14 H14C 112(3) . . ?
N5 C15 N6 107.2(2) . . ?
N5 C15 S3 126.15(19) . . ?
N6 C15 S3 126.61(19) . . ?
C17 C16 N5 108.4(2) . . ?
C17 C16 H16 129.7(16) . . ?
N5 C16 H16 121.8(16) . . ?
C16 C17 N6 107.8(2) . . ?
C16 C17 H17 130.6(19) . . ?
N6 C17 H17 121.6(19) . . ?
N6 C18 C19 109.4(2) . . ?
N6 C18 C21 109.0(2) . . ?
C19 C18 C21 109.5(2) . . ?
N6 C18 C20 109.1(2) . . ?
C19 C18 C20 112.1(3) . . ?
C21 C18 C20 107.7(2) . . ?
C18 C19 H19A 113(2) . . ?
C18 C19 H19B 111(2) . . ?
H19A C19 H19B 102(3) . . ?
C18 C19 H19C 108(2) . . ?
H19A C19 H19C 109(3) . . ?
H19B C19 H19C 113(3) . . ?
C18 C20 H20A 111(2) . . ?
C18 C20 H20B 106(2) . . ?
H20A C20 H20B 106(3) . . ?
C18 C20 H20C 112(2) . . ?
H20A C20 H20C 107(3) . . ?
H20B C20 H20C 114(3) . . ?
C18 C21 H21A 111(2) . . ?
C18 C21 H21B 107(2) . . ?
H21A C21 H21B 110(3) . . ?
C18 C21 H21C 111.5(19) . . ?
H21A C21 H21C 112(3) . . ?
H21B C21 H21C 106(3) . . ?
Cl2A C1S Cl2S 30.82(16) . . ?
Cl2A C1S Cl1S 126.4(3) . . ?
Cl2S C1S Cl1S 110.5(3) . . ?
Cl2A C1S Cl1A 114.8(4) . . ?
Cl2S C1S Cl1A 96.8(3) . . ?
Cl1S C1S Cl1A 13.8(4) . . ?
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
Ag1 S2 2.5492(7) . ?
Ag1 S3 2.5691(6) 2_766 ?
Ag1 S1 2.5952(6) . ?
Ag1 S1 2.8419(6) 2_766 ?
Ag1 Ag1 3.1578(4) 2_766 ?
S1 C1 1.715(2) . ?
S1 Ag1 2.8419(6) 2_766 ?
S2 C8 1.710(2) . ?
S3 C15 1.707(3) . ?
S3 Ag1 2.5691(6) 2_766 ?
B1 N1 1.547(3) . ?
B1 N3 1.552(3) . ?
B1 N5 1.562(3) . ?
B1 H1 1.07(2) . ?
N1 C1 1.351(3) . ?
N1 C2 1.389(3) . ?
N2 C1 1.370(3) . ?
N2 C3 1.391(3) . ?
N2 C4 1.506(3) . ?
N3 C8 1.368(3) . ?
N3 C9 1.393(3) . ?
N4 C8 1.367(3) . ?
N4 C10 1.392(3) . ?
N4 C11 1.507(3) . ?
N5 C15 1.364(3) . ?
N5 C16 1.384(3) . ?
N6 C15 1.376(3) . ?
N6 C17 1.396(3) . ?
N6 C18 1.498(3) . ?
C2 C3 1.334(4) . ?
C2 H2 0.86(3) . ?
C3 H3 0.85(3) . ?
C4 C6 1.522(4) . ?
C4 C5 1.527(4) . ?
C4 C7 1.529(4) . ?
C5 H5A 0.96(3) . ?
C5 H5B 0.99(3) . ?
C5 H5C 0.89(3) . ?
C6 H6A 0.91(4) . ?
C6 H6B 0.94(4) . ?
C6 H6C 0.96(3) . ?
C7 H7A 0.89(3) . ?
C7 H7B 0.97(3) . ?
C7 H7C 0.98(3) . ?
C9 C10 1.331(4) . ?
C9 H9 0.93(3) . ?
C10 H10 0.89(3) . ?
C11 C12 1.526(3) . ?
C11 C13 1.528(4) . ?
C11 C14 1.529(4) . ?
C12 H12A 0.99(3) . ?
C12 H12B 1.01(3) . ?
C12 H12C 1.04(3) . ?
C13 H13A 0.90(3) . ?
C13 H13B 0.94(3) . ?
C13 H13C 0.93(3) . ?
C14 H14A 0.97(4) . ?
C14 H14B 0.95(3) . ?
C14 H14C 0.93(3) . ?
C16 C17 1.341(4) . ?
C16 H16 0.91(3) . ?
C17 H17 0.88(3) . ?
C18 C19 1.522(4) . ?
C18 C21 1.524(4) . ?
C18 C20 1.528(4) . ?
C19 H19A 0.87(4) . ?
C19 H19B 0.90(4) . ?
C19 H19C 0.93(3) . ?
C20 H20A 0.96(4) . ?
C20 H20B 0.91(4) . ?
C20 H20C 0.89(4) . ?
C21 H21A 0.93(3) . ?
C21 H21B 0.97(3) . ?
C21 H21C 0.94(3) . ?
C1S Cl2A 1.715(4) . ?
C1S Cl2S 1.731(4) . ?
C1S Cl1S 1.746(8) . ?
C1S Cl1A 1.750(10) . ?
