#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/38/2203884.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2203884
loop_
_publ_author_name
'Lan-Fen Chen'
'Jie Zhang'
'Li-Jun Song'
'Wen-Guo Wang'
'Zhan-Feng Ju'
_publ_section_title
;
 Tetrakis(μ-α-naphthylacetato-κ²O:O')bis[(dimethyl
 sulfoxide-κO)copper(II)]--α-naphthylacetic acid--dimethyl
 sulfoxide (1/2/2)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1032
_journal_page_last               m1034
_journal_paper_doi               10.1107/S1600536804015284
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Cu2 (C12 H9 O2)4 (C2 H6 O S)2], 2C12 H10 O2, 2C2 H6 O S'
_chemical_formula_moiety         'C52 H48 Cu2 O10 S2, 2C12 H10 O2, 2C2 H6 O S'
_chemical_formula_sum            'C80 H80 Cu2 O16 S4'
_chemical_formula_weight         1552.76
_chemical_name_systematic
;
Tetrakis(μ-α-naphthylacetato-κ²O:O')bis[(dimethyl
sulfoxide-\kO)copper(II)]--α-naphthylacetic acid--dimethyl sulfoxide (1/2/2)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.905(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.367(4)
_cell_length_b                   13.192(4)
_cell_length_c                   22.682(7)
_cell_measurement_reflns_used    8025
_cell_measurement_temperature    130.1500
_cell_measurement_theta_max      28.2812
_cell_measurement_theta_min      0.9143
_cell_volume                     3634(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'PLEASE PROVIDE'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130.15000
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'MERCURY CCD (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29703
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         8999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0703
_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)+(0.0375P)²+5.2231P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                7677
_reflns_number_total             8999
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv6332.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 

The following automatic conversions were performed:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2203884
_cod_database_fobs_code          2203884
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cu1 0.10667(3) 0.51509(3) 0.007282(17) 0.01682(10) Uani d . 1 Cu
S1 0.34858(7) 0.61011(6) -0.01466(4) 0.02472(18) Uani d . 1 S
S2 0.37426(7) 0.72230(6) 0.13177(4) 0.0279(2) Uani d . 1 S
O1 0.10956(19) 0.47915(18) 0.09213(10) 0.0271(5) Uani d . 1 O
O2 0.07294(19) 0.54488(19) -0.07880(10) 0.0290(5) Uani d . 1 O
O3 0.06986(18) 0.65490(16) 0.02514(11) 0.0269(5) Uani d . 1 O
O4 0.11248(18) 0.37120(17) -0.01162(12) 0.0303(6) Uani d . 1 O
O5 0.28033(18) 0.55015(17) 0.02227(11) 0.0244(5) Uani d . 1 O
O6 0.4789(2) -0.0135(2) 0.15966(13) 0.0372(7) Uani d . 1 O
H6B 0.466(4) -0.072(3) 0.164(2) 0.045(13) Uiso d . 1 H
O7 0.6459(3) -0.0369(3) 0.2114(2) 0.0892(16) Uani d . 1 O
O8 0.4223(2) 0.79862(18) 0.17915(11) 0.0336(6) Uani d . 1 O
C1 -0.0722(3) 0.4533(3) 0.20107(15) 0.0283(7) Uani d . 1 C
C2 -0.1330(3) 0.3741(3) 0.21667(17) 0.0409(10) Uani d . 1 C
H2 -0.1091 0.3081 0.2124 0.049 Uiso calc R 1 H
C3 -0.2302(4) 0.3899(4) 0.23891(19) 0.0501(12) Uani d . 1 C
H3 -0.2690 0.3345 0.2494 0.060 Uiso calc R 1 H
C4 -0.2679(3) 0.4847(4) 0.24520(18) 0.0523(13) Uani d . 1 C
H4 -0.3317 0.4939 0.2606 0.063 Uiso calc R 1 H
C5 -0.2108(3) 0.5708(4) 0.22851(17) 0.0425(10) Uani d . 1 C
C6 -0.2496(4) 0.6702(4) 0.2332(2) 0.0556(14) Uani d . 1 C
H6A -0.3138 0.6806 0.2481 0.067 Uiso calc R 1 H
C7 -0.1945(4) 0.7512(4) 0.2164(2) 0.0611(15) Uani d . 1 C
H7 -0.2218 0.8163 0.2194 0.073 Uiso calc R 1 H
C8 -0.0967(4) 0.7370(3) 0.19457(18) 0.0459(11) Uani d . 1 C
H8 -0.0594 0.7927 0.1833 0.055 Uiso calc R 1 H
C9 -0.0557(3) 0.6406(3) 0.18980(16) 0.0335(8) Uani d . 1 C
H9 0.0093 0.6321 0.1754 0.040 Uiso calc R 1 H
C10 -0.1113(3) 0.5547(3) 0.20647(15) 0.0298(8) Uani d . 1 C
C11 -0.0491(3) 0.1349(2) -0.02880(16) 0.0271(7) Uani d . 1 C
C12 -0.1172(3) 0.0945(3) -0.07694(17) 0.0314(8) Uani d . 1 C
H12 -0.1049 0.1095 -0.1152 0.038 Uiso calc R 1 H
C13 -0.2063(3) 0.0303(3) -0.07135(18) 0.0347(9) Uani d . 1 C
H13 -0.2525 0.0056 -0.1055 0.042 Uiso calc R 1 H
C14 -0.2244(3) 0.0046(3) -0.01592(19) 0.0347(9) Uani d . 1 C
H14 -0.2828 -0.0378 -0.0122 0.042 Uiso calc R 1 H
C15 -0.1539(3) 0.0426(2) 0.03640(16) 0.0266(7) Uani d . 1 C
C16 -0.1682(3) 0.0160(3) 0.09436(19) 0.0359(9) Uani d . 1 C
H16 -0.2244 -0.0285 0.0989 0.043 Uiso calc R 1 H
C17 -0.1016(4) 0.0540(3) 0.1439(2) 0.0422(10) Uani d . 1 C
H17 -0.1131 0.0356 0.1818 0.051 Uiso calc R 1 H
C18 -0.0154(3) 0.1208(3) 0.13850(18) 0.0373(9) Uani d . 1 C
H18 0.0297 0.1463 0.1728 0.045 Uiso calc R 1 H
C19 0.0022(3) 0.1485(3) 0.08287(17) 0.0313(8) Uani d . 1 C
H19 0.0591 0.1931 0.0797 0.038 Uiso calc R 1 H
C20 -0.0663(3) 0.1094(2) 0.02928(16) 0.0244(7) Uani d . 1 C
C21 0.5123(3) 0.1918(2) 0.13925(15) 0.0253(7) Uani d . 1 C
C22 0.4654(3) 0.2570(3) 0.17411(16) 0.0316(8) Uani d . 1 C
H22 0.4914 0.2583 0.2154 0.038 Uiso calc R 1 H
C23 0.3789(3) 0.3219(3) 0.14881(18) 0.0365(9) Uani d . 1 C
H23 0.3475 0.3646 0.1736 0.044 Uiso calc R 1 H
C24 0.3404(3) 0.3232(3) 0.08848(17) 0.0320(8) Uani d . 1 C
H24 0.2828 0.3662 0.0724 0.038 Uiso calc R 1 H
C25 0.3882(3) 0.2591(2) 0.04993(15) 0.0242(7) Uani d . 1 C
C26 0.3529(3) 0.2618(3) -0.01333(16) 0.0285(8) Uani d . 1 C
H26 0.2959 0.3051 -0.0300 0.034 Uiso calc R 1 H
C27 0.4008(3) 0.2021(3) -0.05005(16) 0.0306(8) Uani d . 1 C
H27 0.3770 0.2053 -0.0914 0.037 Uiso calc R 1 H
C28 0.4866(3) 0.1353(3) -0.02528(17) 0.0297(8) Uani d . 1 C
H28 0.5199 0.0951 -0.0504 0.036 Uiso calc R 1 H
C29 0.5209(3) 0.1295(2) 0.03549(16) 0.0252(7) Uani d . 1 C
H29 0.5760 0.0836 0.0511 0.030 Uiso calc R 1 H
C30 0.4748(3) 0.1917(2) 0.07532(15) 0.0221(7) Uani d . 1 C
C31 0.0320(3) 0.4349(3) 0.17714(15) 0.0295(8) Uani d . 1 C
H31A 0.0532 0.3645 0.1839 0.035 Uiso calc R 1 H
H31B 0.0904 0.4763 0.1997 0.035 Uiso calc R 1 H
C32 0.0217(3) 0.4586(2) 0.11057(14) 0.0219(7) Uani d . 1 C
C33 0.0454(3) 0.2045(2) -0.03606(18) 0.0306(8) Uani d . 1 C
H33A 0.1116 0.1814 -0.0095 0.037 Uiso calc R 1 H
H33B 0.0576 0.1988 -0.0769 0.037 Uiso calc R 1 H
C34 0.0274(3) 0.3157(2) -0.02284(14) 0.0225(7) Uani d . 1 C
C35 0.6058(3) 0.1239(3) 0.16856(17) 0.0312(8) Uani d . 1 C
H35A 0.6602 0.1225 0.1428 0.037 Uiso calc R 1 H
H35B 0.6404 0.1553 0.2061 0.037 Uiso calc R 1 H
C36 0.5788(3) 0.0157(3) 0.18177(16) 0.0290(7) Uani d . 1 C
C37 0.2637(3) 0.7113(3) -0.04867(19) 0.0348(9) Uani d . 1 C
H37A 0.2977 0.7432 -0.0786 0.052 Uiso calc R 1 H
H37B 0.2547 0.7601 -0.0186 0.052 Uiso calc R 1 H
H37C 0.1930 0.6851 -0.0672 0.052 Uiso calc R 1 H
C38 0.3488(4) 0.5363(3) -0.07993(18) 0.0398(9) Uani d . 1 C
H38A 0.2747 0.5172 -0.0972 0.060 Uiso calc R 1 H
H38B 0.3924 0.4765 -0.0694 0.060 Uiso calc R 1 H
H38C 0.3795 0.5752 -0.1085 0.060 Uiso calc R 1 H
C39 0.2526(3) 0.6746(3) 0.15268(17) 0.0352(8) Uani d . 1 C
H39A 0.2275 0.6161 0.1288 0.053 Uiso calc R 1 H
H39B 0.1965 0.7259 0.1462 0.053 Uiso calc R 1 H
H39C 0.2680 0.6560 0.1943 0.053 Uiso calc R 1 H
C40 0.4560(3) 0.6110(3) 0.14888(18) 0.0374(9) Uani d . 1 C
H40A 0.4624 0.5950 0.1907 0.056 Uiso calc R 1 H
H40B 0.5280 0.6226 0.1401 0.056 Uiso calc R 1 H
H40C 0.4217 0.5555 0.1250 0.056 Uiso calc R 1 H
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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Cu1 O2 . . 89.19(11) yes
O4 Cu1 O3 . . 168.76(10) yes
O2 Cu1 O3 . . 90.18(11) yes
O4 Cu1 O1 . . 89.19(11) yes
O2 Cu1 O1 . . 168.76(10) yes
O3 Cu1 O1 . . 89.24(10) yes
O4 Cu1 O5 . . 99.56(9) yes
O2 Cu1 O5 . . 97.58(9) yes
O3 Cu1 O5 . . 91.65(9) yes
O1 Cu1 O5 . . 93.66(9) yes
O4 Cu1 Cu1 . 3_565 84.42(7) yes
O2 Cu1 Cu1 . 3_565 83.43(7) yes
O3 Cu1 Cu1 . 3_565 84.36(7) yes
O1 Cu1 Cu1 . 3_565 85.34(7) yes
O5 Cu1 Cu1 . 3_565 175.90(7) yes
O5 S1 C38 . . 105.26(17) no
O5 S1 C37 . . 106.60(15) no
C38 S1 C37 . . 98.3(2) no
C32 O1 Cu1 . . 121.0(2) yes
C34 O4 Cu1 . . 122.9(2) yes
C34 O3 Cu1 3_565 . 122.7(2) yes
C32 O2 Cu1 3_565 . 124.4(2) yes
S1 O5 Cu1 . . 131.64(14) yes
C36 O6 H6B . . 116(3) no
C26 C25 C30 . . 119.2(3) no
C26 C25 C24 . . 121.5(3) no
C30 C25 C24 . . 119.3(3) no
O3 C34 O4 3_565 . 125.6(3) no
O3 C34 C33 3_565 . 117.7(3) no
O4 C34 C33 . . 116.7(3) no
C12 C11 C20 . . 118.5(3) no
C12 C11 C33 . . 121.6(3) no
C20 C11 C33 . . 119.9(3) no
C1 C31 C32 . . 114.0(3) no
C1 C31 H31A . . 108.7 no
C32 C31 H31A . . 108.7 no
C1 C31 H31B . . 108.7 no
C32 C31 H31B . . 108.7 no
H31A C31 H31B . . 107.6 no
C22 C21 C30 . . 119.6(3) no
C22 C21 C35 . . 119.3(3) no
C30 C21 C35 . . 121.1(3) no
O7 C36 O6 . . 123.7(4) no
O7 C36 C35 . . 120.6(3) no
O6 C36 C35 . . 115.7(3) no
C24 C23 C22 . . 120.8(3) no
C24 C23 H23 . . 119.6 no
C22 C23 H23 . . 119.6 no
C27 C26 C25 . . 121.2(3) no
C27 C26 H26 . . 119.4 no
C25 C26 H26 . . 119.4 no
O2 C32 O1 3_565 . 125.8(3) no
O2 C32 C31 3_565 . 117.1(3) no
O1 C32 C31 . . 117.2(3) no
C28 C29 C30 . . 121.7(3) no
C28 C29 H29 . . 119.2 no
C30 C29 H29 . . 119.2 no
C29 C30 C25 . . 117.7(3) no
C29 C30 C21 . . 123.5(3) no
C25 C30 C21 . . 118.7(3) no
C13 C14 C15 . . 120.1(3) no
C13 C14 H14 . . 120.0 no
C15 C14 H14 . . 120.0 no
C11 C20 C15 . . 120.2(3) no
C11 C20 C19 . . 122.3(3) no
C15 C20 C19 . . 117.6(3) no
C2 C1 C10 . . 118.5(4) no
C2 C1 C31 . . 121.1(4) no
C10 C1 C31 . . 120.3(3) no
C14 C13 C12 . . 119.9(3) no
C14 C13 H13 . . 120.0 no
C12 C13 H13 . . 120.0 no
C17 C16 C15 . . 121.3(4) no
C17 C16 H16 . . 119.4 no
C15 C16 H16 . . 119.4 no
C26 C27 C28 . . 119.9(3) no
C26 C27 H27 . . 120.0 no
C28 C27 H27 . . 120.0 no
C21 C22 C23 . . 121.3(3) no
C21 C22 H22 . . 119.3 no
C23 C22 H22 . . 119.3 no
C29 C28 C27 . . 120.2(3) no
C29 C28 H28 . . 119.9 no
C27 C28 H28 . . 119.9 no
C16 C15 C14 . . 121.8(3) no
C16 C15 C20 . . 119.5(3) no
C14 C15 C20 . . 118.7(3) no
C9 C10 C5 . . 118.0(4) no
C9 C10 C1 . . 122.4(3) no
C5 C10 C1 . . 119.6(4) no
C11 C12 C13 . . 122.6(4) no
C11 C12 H12 . . 118.7 no
C13 C12 H12 . . 118.7 no
C34 C33 C11 . . 114.7(3) no
C34 C33 H33A . . 108.6 no
C11 C33 H33A . . 108.6 no
C34 C33 H33B . . 108.6 no
C11 C33 H33B . . 108.6 no
H33A C33 H33B . . 107.6 no
C23 C24 C25 . . 120.3(3) no
C23 C24 H24 . . 119.9 no
C25 C24 H24 . . 119.9 no
S1 C37 H37A . . 109.5 no
S1 C37 H37B . . 109.5 no
H37A C37 H37B . . 109.5 no
S1 C37 H37C . . 109.5 no
H37A C37 H37C . . 109.5 no
H37B C37 H37C . . 109.5 no
C36 C35 C21 . . 117.9(3) no
C36 C35 H35A . . 107.8 no
C21 C35 H35A . . 107.8 no
C36 C35 H35B . . 107.8 no
C21 C35 H35B . . 107.8 no
H35A C35 H35B . . 107.2 no
C18 C19 C20 . . 120.8(3) no
C18 C19 H19 . . 119.6 no
C20 C19 H19 . . 119.6 no
C19 C18 C17 . . 120.2(4) no
C19 C18 H18 . . 119.9 no
C17 C18 H18 . . 119.9 no
C8 C9 C10 . . 120.8(4) no
C8 C9 H9 . . 119.6 no
C10 C9 H9 . . 119.6 no
C6 C7 C8 . . 120.3(4) no
C6 C7 H7 . . 119.9 no
C8 C7 H7 . . 119.9 no
C3 C4 C5 . . 120.7(4) no
C3 C4 H4 . . 119.6 no
C5 C4 H4 . . 119.6 no
C7 C6 C5 . . 121.0(4) no
C7 C6 H6A . . 119.5 no
C5 C6 H6A . . 119.5 no
C4 C3 C2 . . 120.7(4) no
C4 C3 H3 . . 119.6 no
C2 C3 H3 . . 119.6 no
C16 C17 C18 . . 120.7(4) no
C16 C17 H17 . . 119.7 no
C18 C17 H17 . . 119.7 no
C9 C8 C7 . . 120.3(4) no
C9 C8 H8 . . 119.8 no
C7 C8 H8 . . 119.8 no
C1 C2 C3 . . 121.8(4) no
C1 C2 H2 . . 119.1 no
C3 C2 H2 . . 119.1 no
C6 C5 C10 . . 119.6(4) no
C6 C5 C4 . . 121.9(4) no
C10 C5 C4 . . 118.5(4) no
S2 C40 H40A . . 109.5 no
S2 C40 H40B . . 109.5 no
H40A C40 H40B . . 109.5 no
S2 C40 H40C . . 109.5 no
H40A C40 H40C . . 109.5 no
H40B C40 H40C . . 109.5 no
S2 C39 H39A . . 109.5 no
S2 C39 H39B . . 109.5 no
H39A C39 H39B . . 109.5 no
S2 C39 H39C . . 109.5 no
H39A C39 H39C . . 109.5 no
H39B C39 H39C . . 109.5 no
S1 C38 H38A . . 109.5 no
S1 C38 H38B . . 109.5 no
H38A C38 H38B . . 109.5 no
S1 C38 H38C . . 109.5 no
H38A C38 H38C . . 109.5 no
H38B C38 H38C . . 109.5 no
O8 S2 C39 . . 106.59(17) no
O8 S2 C40 . . 105.26(16) no
C39 S2 C40 . . 97.14(19) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O4 . 1.950(2) yes
Cu1 O2 . 1.958(2) yes
Cu1 O3 . 1.960(2) yes
Cu1 O1 . 1.976(2) yes
Cu1 O5 . 2.160(2) yes
Cu1 Cu1 3_565 2.6264(11) yes
S1 O5 . 1.519(2) no
S1 C38 . 1.773(4) no
S1 C37 . 1.781(4) no
O1 C32 . 1.265(4) no
O4 C34 . 1.268(4) no
O3 C34 3_565 1.255(4) no
O2 C32 3_565 1.254(4) no
O6 C36 . 1.301(4) no
O6 H6B . 0.80(4) no
O7 C36 . 1.188(4) no
O8 S2 . 1.510(2) no
C25 C26 . 1.419(5) no
C25 C30 . 1.427(4) no
C25 C24 . 1.423(5) no
C34 O3 3_565 1.255(4) no
C34 C33 . 1.521(4) no
C11 C12 . 1.356(5) no
C11 C20 . 1.414(5) no
C11 C33 . 1.519(5) no
C31 C1 . 1.509(5) no
C31 C32 . 1.524(5) no
C31 H31A . 0.9700 no
C31 H31B . 0.9700 no
C21 C22 . 1.368(5) no
C21 C30 . 1.436(5) no
C21 C35 . 1.514(5) no
C36 C35 . 1.509(5) no
C23 C24 . 1.361(5) no
C23 C22 . 1.406(5) no
C23 H23 . 0.9300 no
C26 C27 . 1.361(5) no
C26 H26 . 0.9300 no
C32 O2 3_565 1.254(4) no
C29 C28 . 1.366(5) no
C29 C30 . 1.418(5) no
C29 H29 . 0.9300 no
C14 C13 . 1.361(6) no
C14 C15 . 1.424(5) no
C14 H14 . 0.9300 no
C20 C15 . 1.430(5) no
C20 C19 . 1.439(5) no
C1 C2 . 1.372(5) no
C1 C10 . 1.436(5) no
C13 C12 . 1.414(5) no
C13 H13 . 0.9300 no
C16 C17 . 1.357(6) no
C16 C15 . 1.404(5) no
C16 H16 . 0.9300 no
C27 C28 . 1.411(5) no
C27 H27 . 0.9300 no
C22 H22 . 0.9300 no
C28 H28 . 0.9300 no
C10 C9 . 1.413(5) no
C10 C5 . 1.428(5) no
C12 H12 . 0.9300 no
C33 H33A . 0.9700 no
C33 H33B . 0.9700 no
C24 H24 . 0.9300 no
C37 H37A . 0.9600 no
C37 H37B . 0.9600 no
C37 H37C . 0.9600 no
C35 H35A . 0.9700 no
C35 H35B . 0.9700 no
C19 C18 . 1.370(5) no
C19 H19 . 0.9300 no
C18 C17 . 1.407(6) no
C18 H18 . 0.9300 no
C9 C8 . 1.380(5) no
C9 H9 . 0.9300 no
C7 C6 . 1.360(8) no
C7 C8 . 1.403(7) no
C7 H7 . 0.9300 no
C4 C3 . 1.353(7) no
C4 C5 . 1.426(7) no
C4 H4 . 0.9300 no
C6 C5 . 1.407(7) no
C6 H6A . 0.9300 no
C3 C2 . 1.404(6) no
C3 H3 . 0.9300 no
C17 H17 . 0.9300 no
C8 H8 . 0.9300 no
C2 H2 . 0.9300 no
C40 S2 . 1.783(4) no
C40 H40A . 0.9600 no
C40 H40B . 0.9600 no
C40 H40C . 0.9600 no
C39 S2 . 1.776(4) no
C39 H39A . 0.9600 no
C39 H39B . 0.9600 no
C39 H39C . 0.9600 no
C38 H38A . 0.9600 no
C38 H38B . 0.9600 no
C38 H38C . 0.9600 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O6 H6B O8 1_545 0.80(4) 1.84(4) 2.635(4) 172(4) y
