#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:09:21 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179033 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/31/4123187.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_4123187
loop_
_publ_author_name
'Li, Bin'
'Li, Jiancheng'
'Roesky, Herbert W.'
'Zhu, Hongping'
_publ_section_title
;
 Synthesis and characterization of coinage metal aluminum sulfur species.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              162
_journal_page_last               164
_journal_paper_doi               10.1021/ja511722a
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C58 H82 Al2 Cu4 N4 S4'
_chemical_formula_weight         1271.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 113.341(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.1861(9)
_cell_length_b                   15.6922(11)
_cell_length_c                   14.0997(8)
_cell_measurement_reflns_used    1849
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0610
_cell_measurement_theta_min      3.5810
_cell_volume                     3085.0(4)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_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      173(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15837
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  0.9260
_exptl_absorpt_correction_T_min  0.5737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment
'refined in a riding mode to the carrier atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0406P)²+0.0512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                4311
_reflns_number_total             6059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja511722a_si_002.cif
_cod_data_source_block           lb-130911a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4123185--4123188.cif.
;
_cod_original_cell_volume        3085.0(3)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4123187
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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
Cu1 Cu 0.53970(3) 0.78142(3) 0.38634(3) 0.02707(15) Uani 1 1 d .
Cu2 Cu 0.5000 0.66479(5) 0.2500 0.02904(19) Uani 1 2 d S
Cu3 Cu 0.5000 0.89428(5) 0.2500 0.02652(18) Uani 1 2 d S
S1 S 0.41802(6) 0.86981(7) 0.34557(6) 0.0227(2) Uani 1 1 d .
S2 S 0.64173(7) 0.69064(7) 0.36847(7) 0.0271(2) Uani 1 1 d .
Al1 Al 0.31605(7) 0.77917(8) 0.23155(7) 0.0180(2) Uani 1 1 d .
N1 N 0.20712(19) 0.8442(2) 0.1435(2) 0.0200(7) Uani 1 1 d .
N2 N 0.25362(19) 0.7169(2) 0.3046(2) 0.0191(7) Uani 1 1 d .
C1 C 0.0591(3) 0.9254(3) 0.1182(3) 0.0367(11) Uani 1 1 d .
H1A H 0.0626 0.9391 0.0519 0.055 Uiso 1 1 calc R
H1B H 0.0676 0.9776 0.1590 0.055 Uiso 1 1 calc R
H1C H -0.0035 0.9002 0.1058 0.055 Uiso 1 1 calc R
C2 C 0.1380(2) 0.8622(3) 0.1769(3) 0.0228(9) Uani 1 1 d .
C3 C 0.1313(2) 0.8241(3) 0.2623(3) 0.0237(9) Uani 1 1 d .
H3A H 0.0893 0.8509 0.2883 0.028 Uiso 1 1 calc R
C4 C 0.1784(2) 0.7512(3) 0.3153(2) 0.0196(8) Uani 1 1 d .
C5 C 0.1366(3) 0.7114(3) 0.3864(3) 0.0285(9) Uani 1 1 d .
H5A H 0.1500 0.6501 0.3923 0.043 Uiso 1 1 calc R
H5B H 0.0671 0.7206 0.3579 0.043 Uiso 1 1 calc R
H5C H 0.1656 0.7378 0.4549 0.043 Uiso 1 1 calc R
C11 C 0.2009(3) 0.8758(3) 0.0441(3) 0.0303(10) Uani 1 1 d .
C12 C 0.1582(3) 0.8211(3) -0.0415(3) 0.0471(13) Uani 1 1 d .
C13 C 0.1575(5) 0.8512(5) -0.1365(3) 0.082(2) Uani 1 1 d .
H13A H 0.1300 0.8167 -0.1965 0.098 Uiso 1 1 calc R
C14 C 0.1955(5) 0.9291(5) -0.1441(4) 0.097(2) Uani 1 1 d .
H14A H 0.1947 0.9469 -0.2088 0.117 Uiso 1 1 calc R
C15 C 0.2344(4) 0.9814(4) -0.0602(4) 0.0699(17) Uani 1 1 d .
H15A H 0.2594 1.0353 -0.0675 0.084 Uiso 1 1 calc R
C16 C 0.2377(3) 0.9561(3) 0.0361(3) 0.0383(11) Uani 1 1 d .
C21 C 0.2910(2) 0.6351(3) 0.3528(3) 0.0223(9) Uani 1 1 d .
C22 C 0.3557(3) 0.6318(3) 0.4578(3) 0.0262(9) Uani 1 1 d .
C23 C 0.3903(3) 0.5522(3) 0.4991(3) 0.0353(11) Uani 1 1 d .
H23A H 0.4343 0.5482 0.5692 0.042 Uiso 1 1 calc R
C24 C 0.3624(3) 0.4788(3) 0.4406(3) 0.0389(11) Uani 1 1 d .
H24A H 0.3874 0.4252 0.4706 0.047 Uiso 1 1 calc R
C25 C 0.2984(3) 0.4830(3) 0.3391(3) 0.0381(11) Uani 1 1 d .
H25A H 0.2794 0.4321 0.2997 0.046 Uiso 1 1 calc R
C26 C 0.2611(3) 0.5608(3) 0.2932(3) 0.0252(9) Uani 1 1 d .
C121 C 0.1136(3) 0.7373(3) -0.0365(3) 0.0504(14) Uani 1 1 d .
H12A H 0.1429 0.7178 0.0370 0.061 Uiso 1 1 calc R
C122 C 0.1322(4) 0.6674(4) -0.1022(4) 0.080(2) Uani 1 1 d .
H12B H 0.2012 0.6640 -0.0859 0.121 Uiso 1 1 calc R
H12C H 0.0978 0.6809 -0.1756 0.121 Uiso 1 1 calc R
H12D H 0.1098 0.6125 -0.0871 0.121 Uiso 1 1 calc R
C123 C 0.0067(4) 0.7464(4) -0.0650(4) 0.0763(18) Uani 1 1 d .
H12E H -0.0043 0.7866 -0.0177 0.114 Uiso 1 1 calc R
H12F H -0.0204 0.6907 -0.0597 0.114 Uiso 1 1 calc R
H12G H -0.0244 0.7676 -0.1360 0.114 Uiso 1 1 calc R
C161 C 0.2768(3) 1.0194(3) 0.1221(3) 0.0357(11) Uani 1 1 d .
H16A H 0.2812 0.9911 0.1874 0.043 Uiso 1 1 calc R
C162 C 0.3780(3) 1.0511(3) 0.1375(4) 0.0612(15) Uani 1 1 d .
H16B H 0.4182 1.0023 0.1373 0.092 Uiso 1 1 calc R
H16C H 0.4069 1.0810 0.2038 0.092 Uiso 1 1 calc R
H16D H 0.3731 1.0901 0.0814 0.092 Uiso 1 1 calc R
C163 C 0.2118(3) 1.0972(3) 0.1038(4) 0.0514(13) Uani 1 1 d .
H16E H 0.1482 1.0791 0.0986 0.077 Uiso 1 1 calc R
H16F H 0.2058 1.1253 0.0395 0.077 Uiso 1 1 calc R
H16G H 0.2395 1.1370 0.1616 0.077 Uiso 1 1 calc R
C221 C 0.3870(3) 0.7080(3) 0.5295(3) 0.0306(10) Uani 1 1 d .
H22A H 0.3578 0.7603 0.4886 0.037 Uiso 1 1 calc R
C222 C 0.3528(3) 0.7009(3) 0.6185(3) 0.0401(11) Uani 1 1 d .
H22B H 0.2826 0.6980 0.5901 0.060 Uiso 1 1 calc R
H22C H 0.3744 0.7510 0.6634 0.060 Uiso 1 1 calc R
H22D H 0.3796 0.6493 0.6587 0.060 Uiso 1 1 calc R
C223 C 0.4962(3) 0.7195(3) 0.5770(3) 0.0418(12) Uani 1 1 d .
H22E H 0.5207 0.7162 0.5225 0.063 Uiso 1 1 calc R
H22F H 0.5254 0.6744 0.6279 0.063 Uiso 1 1 calc R
H22G H 0.5121 0.7752 0.6110 0.063 Uiso 1 1 calc R
C261 C 0.1862(3) 0.5622(3) 0.1829(3) 0.0338(10) Uani 1 1 d .
H26A H 0.1879 0.6202 0.1541 0.041 Uiso 1 1 calc R
C262 C 0.0855(3) 0.5490(4) 0.1806(3) 0.0563(15) Uani 1 1 d .
H26B H 0.0721 0.5933 0.2220 0.084 Uiso 1 1 calc R
H26C H 0.0818 0.4929 0.2092 0.084 Uiso 1 1 calc R
H26D H 0.0382 0.5524 0.1091 0.084 Uiso 1 1 calc R
C263 C 0.2045(3) 0.4976(3) 0.1122(3) 0.0514(14) Uani 1 1 d .
H26E H 0.2712 0.5021 0.1194 0.077 Uiso 1 1 calc R
H26F H 0.1614 0.5091 0.0404 0.077 Uiso 1 1 calc R
H26G H 0.1927 0.4400 0.1313 0.077 Uiso 1 1 calc R
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'
Al Al 0.0645 0.0514 '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'
Cu Cu 0.3201 1.2651 '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
S2 Cu1 S1 160.04(4) . .
S2 Cu1 Cu3 109.72(3) . .
S1 Cu1 Cu3 55.34(3) . .
S2 Cu1 Cu2 54.06(3) . .
S1 Cu1 Cu2 109.46(3) . .
Cu3 Cu1 Cu2 90.90(2) . .
S2 Cu2 S2 158.52(7) . 2_655
S2 Cu2 Cu1 54.60(3) . .
S2 Cu2 Cu1 108.16(4) 2_655 .
S2 Cu2 Cu1 108.16(4) . 2_655
S2 Cu2 Cu1 54.60(3) 2_655 2_655
Cu1 Cu2 Cu1 88.15(3) . 2_655
S1 Cu3 S1 159.91(7) 2_655 .
S1 Cu3 Cu1 55.21(3) 2_655 2_655
S1 Cu3 Cu1 108.90(4) . 2_655
S1 Cu3 Cu1 108.90(4) 2_655 .
S1 Cu3 Cu1 55.21(3) . .
Cu1 Cu3 Cu1 90.04(3) 2_655 .
Cu1 S1 Cu3 69.46(3) . .
Cu1 S1 Al1 93.29(5) . .
Cu3 S1 Al1 93.97(4) . .
Cu2 S2 Cu1 71.35(3) . .
Cu2 S2 Al1 94.29(4) . 2_655
Cu1 S2 Al1 93.49(5) . 2_655
N2 Al1 N1 97.79(13) . .
N2 Al1 S1 106.61(10) . .
N1 Al1 S1 107.41(11) . .
N2 Al1 S2 110.25(11) . 2_655
N1 Al1 S2 108.04(10) . 2_655
S1 Al1 S2 123.66(6) . 2_655
C2 N1 C11 120.4(3) . .
C2 N1 Al1 118.6(2) . .
C11 N1 Al1 121.0(2) . .
C4 N2 C21 119.9(3) . .
C4 N2 Al1 119.0(3) . .
C21 N2 Al1 121.0(2) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 123.5(3) . .
N1 C2 C1 120.2(3) . .
C3 C2 C1 116.2(3) . .
C2 C3 C4 128.4(3) . .
C2 C3 H3A 115.8 . .
C4 C3 H3A 115.8 . .
N2 C4 C3 123.6(3) . .
N2 C4 C5 120.9(3) . .
C3 C4 C5 115.5(3) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C16 C11 C12 122.7(4) . .
C16 C11 N1 120.6(4) . .
C12 C11 N1 116.7(4) . .
C11 C12 C13 115.8(5) . .
C11 C12 C121 123.9(4) . .
C13 C12 C121 120.3(5) . .
C14 C13 C12 121.6(5) . .
C14 C13 H13A 119.2 . .
C12 C13 H13A 119.2 . .
C15 C14 C13 121.2(5) . .
C15 C14 H14A 119.4 . .
C13 C14 H14A 119.4 . .
C14 C15 C16 120.5(6) . .
C14 C15 H15A 119.7 . .
C16 C15 H15A 119.7 . .
C15 C16 C11 118.2(4) . .
C15 C16 C161 116.7(5) . .
C11 C16 C161 125.0(3) . .
C26 C21 C22 121.4(4) . .
C26 C21 N2 118.6(3) . .
C22 C21 N2 120.0(3) . .
C23 C22 C21 117.5(4) . .
C23 C22 C221 117.6(4) . .
C21 C22 C221 124.9(4) . .
C24 C23 C22 121.5(4) . .
C24 C23 H23A 119.2 . .
C22 C23 H23A 119.2 . .
C25 C24 C23 120.3(4) . .
C25 C24 H24A 119.9 . .
C23 C24 H24A 119.9 . .
C24 C25 C26 121.0(4) . .
C24 C25 H25A 119.5 . .
C26 C25 H25A 119.5 . .
C25 C26 C21 118.3(4) . .
C25 C26 C261 119.3(4) . .
C21 C26 C261 122.3(4) . .
C12 C121 C123 111.3(4) . .
C12 C121 C122 113.9(5) . .
C123 C121 C122 110.0(4) . .
C12 C121 H12A 107.1 . .
C123 C121 H12A 107.1 . .
C122 C121 H12A 107.1 . .
C121 C122 H12B 109.5 . .
C121 C122 H12C 109.5 . .
H12B C122 H12C 109.5 . .
C121 C122 H12D 109.5 . .
H12B C122 H12D 109.5 . .
H12C C122 H12D 109.5 . .
C121 C123 H12E 109.5 . .
C121 C123 H12F 109.5 . .
H12E C123 H12F 109.5 . .
C121 C123 H12G 109.5 . .
H12E C123 H12G 109.5 . .
H12F C123 H12G 109.5 . .
C16 C161 C163 111.8(3) . .
C16 C161 C162 112.4(4) . .
C163 C161 C162 107.9(4) . .
C16 C161 H16A 108.2 . .
C163 C161 H16A 108.2 . .
C162 C161 H16A 108.2 . .
C161 C162 H16B 109.5 . .
C161 C162 H16C 109.5 . .
H16B C162 H16C 109.5 . .
C161 C162 H16D 109.5 . .
H16B C162 H16D 109.5 . .
H16C C162 H16D 109.5 . .
C161 C163 H16E 109.5 . .
C161 C163 H16F 109.5 . .
H16E C163 H16F 109.5 . .
C161 C163 H16G 109.5 . .
H16E C163 H16G 109.5 . .
H16F C163 H16G 109.5 . .
C22 C221 C223 112.6(3) . .
C22 C221 C222 111.6(3) . .
C223 C221 C222 107.9(3) . .
C22 C221 H22A 108.2 . .
C223 C221 H22A 108.2 . .
C222 C221 H22A 108.2 . .
C221 C222 H22B 109.5 . .
C221 C222 H22C 109.5 . .
H22B C222 H22C 109.5 . .
C221 C222 H22D 109.5 . .
H22B C222 H22D 109.5 . .
H22C C222 H22D 109.5 . .
C221 C223 H22E 109.5 . .
C221 C223 H22F 109.5 . .
H22E C223 H22F 109.5 . .
C221 C223 H22G 109.5 . .
H22E C223 H22G 109.5 . .
H22F C223 H22G 109.5 . .
C26 C261 C263 113.8(4) . .
C26 C261 C262 110.8(3) . .
C263 C261 C262 109.6(4) . .
C26 C261 H26A 107.4 . .
C263 C261 H26A 107.4 . .
C262 C261 H26A 107.4 . .
C261 C262 H26B 109.5 . .
C261 C262 H26C 109.5 . .
H26B C262 H26C 109.5 . .
C261 C262 H26D 109.5 . .
H26B C262 H26D 109.5 . .
H26C C262 H26D 109.5 . .
C261 C263 H26E 109.5 . .
C261 C263 H26F 109.5 . .
H26E C263 H26F 109.5 . .
C261 C263 H26G 109.5 . .
H26E C263 H26G 109.5 . .
H26F C263 H26G 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S2 2.1916(11) .
Cu1 S1 2.1971(11) .
Cu1 Cu3 2.5053(7) .
Cu1 Cu2 2.5476(7) .
Cu2 S2 2.1768(10) .
Cu2 S2 2.1768(10) 2_655
Cu2 Cu1 2.5476(7) 2_655
Cu3 S1 2.2006(9) 2_655
Cu3 S1 2.2006(9) .
Cu3 Cu1 2.5053(7) 2_655
S1 Al1 2.2435(14) .
S2 Al1 2.2465(14) 2_655
Al1 N2 1.920(3) .
Al1 N1 1.922(3) .
Al1 S2 2.2465(14) 2_655
N1 C2 1.340(4) .
N1 C11 1.453(4) .
N2 C4 1.325(4) .
N2 C21 1.457(5) .
C1 C2 1.522(5) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.384(5) .
C3 C4 1.398(5) .
C3 H3A 0.9500 .
C4 C5 1.517(5) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C11 C16 1.401(6) .
C11 C12 1.412(6) .
C12 C13 1.416(6) .
C12 C121 1.494(7) .
C13 C14 1.374(9) .
C13 H13A 0.9500 .
C14 C15 1.367(8) .
C14 H14A 0.9500 .
C15 C16 1.396(6) .
C15 H15A 0.9500 .
C16 C161 1.497(6) .
C21 C26 1.403(5) .
C21 C22 1.417(5) .
C22 C23 1.390(6) .
C22 C221 1.516(6) .
C23 C24 1.381(6) .
C23 H23A 0.9500 .
C24 C25 1.377(5) .
C24 H24A 0.9500 .
C25 C26 1.393(6) .
C25 H25A 0.9500 .
C26 C261 1.520(5) .
C121 C123 1.516(7) .
C121 C122 1.534(7) .
C121 H12A 1.0000 .
C122 H12B 0.9800 .
C122 H12C 0.9800 .
C122 H12D 0.9800 .
C123 H12E 0.9800 .
C123 H12F 0.9800 .
C123 H12G 0.9800 .
C161 C163 1.526(6) .
C161 C162 1.546(6) .
C161 H16A 1.0000 .
C162 H16B 0.9800 .
C162 H16C 0.9800 .
C162 H16D 0.9800 .
C163 H16E 0.9800 .
C163 H16F 0.9800 .
C163 H16G 0.9800 .
C221 C223 1.532(5) .
C221 C222 1.541(5) .
C221 H22A 1.0000 .
C222 H22B 0.9800 .
C222 H22C 0.9800 .
C222 H22D 0.9800 .
C223 H22E 0.9800 .
C223 H22F 0.9800 .
C223 H22G 0.9800 .
C261 C263 1.523(6) .
C261 C262 1.531(5) .
C261 H26A 1.0000 .
C262 H26B 0.9800 .
C262 H26C 0.9800 .
C262 H26D 0.9800 .
C263 H26E 0.9800 .
C263 H26F 0.9800 .
C263 H26G 0.9800 .
