#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:39:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180514 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/83/7218310.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_7218310
loop_
_publ_author_name
'Yoneyama, Shota'
'Kodama, Takeshi'
'Kikuchi, Koichi'
'Fujii, Yutaka'
'Kikuchi, Hikomitsu'
'Fujita, Wataru'
_publ_section_title
;
 Preparation, crystal structure, and magnetic properties of a copper
 hydroxy salt with diamond chain magnetic network
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              10385
_journal_paper_doi               10.1039/C4CE01642D
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C16 H26 Cu3 O16 S2'
_chemical_formula_sum            'C16 H26 Cu3 O16 S2'
_chemical_formula_weight         729.13
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                97.596(9)
_cell_angle_beta                 91.516(6)
_cell_angle_gamma                100.966(10)
_cell_formula_units_Z            2
_cell_length_a                   5.712(4)
_cell_length_b                   8.741(6)
_cell_length_c                   27.100(16)
_cell_measurement_reflns_used    2432
_cell_measurement_temperature    250
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.00
_cell_volume                     1314.8(15)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean 14.706
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7958
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.635
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             738.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.690
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4439
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0536P)²+1.3299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                2925
_reflns_number_total             4439
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c4ce01642d3.cif
_cod_data_source_block           130917f1
_cod_depositor_comments
'Adding full bibliography for 7218309--7218310.cif.'
_cod_database_code               7218310
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
Cu1 Cu 1.0000 0.5000 0.5000 0.0181(3) Uani 0.5 1 d .
Cu2 Cu 0.51574(11) 0.42788(8) 0.54647(2) 0.0197(2) Uani 1.0 2 d .
Cu3 Cu 0.5000 0.0000 1.0000 0.0201(3) Uani 0.5 1 d .
Cu4 Cu 0.98666(12) 0.09007(8) 0.95716(3) 0.0229(2) Uani 1.0 2 d .
S5 S 0.7636(3) 0.98604(16) 0.59081(6) 0.0233(4) Uani 1.0 2 d .
S6 S 0.7490(3) 0.52052(17) 0.90286(6) 0.0259(4) Uani 1.0 2 d .
O7 O 0.7222(8) 0.4882(5) 0.60564(14) 0.0286(10) Uani 1.0 2 d .
O8 O 0.7068(6) 0.5872(4) 0.51077(13) 0.0194(9) Uani 1.0 2 d .
O9 O 0.8776(7) 1.1489(5) 0.58817(16) 0.0328(11) Uani 1.0 2 d .
O10 O 0.7788(8) 0.0532(5) 0.89743(14) 0.0310(10) Uani 1.0 2 d .
O11 O 0.3450(7) 0.2467(5) 0.57675(17) 0.0349(11) Uani 1.0 2 d .
O12 O 1.0793(7) 0.5140(5) 0.57127(14) 0.0247(10) Uani 1.0 2 d .
O13 O 0.8729(8) 0.8768(5) 0.55935(16) 0.0339(11) Uani 1.0 2 d .
O14 O 0.7597(7) 0.2527(5) 1.00673(14) 0.0274(10) Uani 1.0 2 d .
O15 O 0.5044(7) 0.9626(5) 0.58159(16) 0.0332(11) Uani 1.0 2 d .
O17 O 0.7354(7) 0.2552(5) 0.50049(14) 0.0252(10) Uani 1.0 2 d .
O18 O 0.6315(8) 0.3977(6) 0.92975(16) 0.0424(12) Uani 1.0 2 d .
O20 O 1.1676(8) 0.2786(6) 0.9342(2) 0.0530(15) Uani 1.0 2 d .
O22 O 0.4237(8) 0.0009(5) 0.93010(14) 0.0308(11) Uani 1.0 2 d .
O23 O 0.7933(6) -0.0845(5) 0.98623(13) 0.0212(9) Uani 1.0 2 d .
O24 O 1.0089(8) 0.5356(5) 0.90761(16) 0.0360(11) Uani 1.0 2 d .
O27 O 0.6675(9) 0.6658(5) 0.91503(18) 0.0482(14) Uani 1.0 2 d .
C21 C 0.6630(11) 0.4572(7) 0.8388(3) 0.0279(15) Uani 1.0 2 d .
C25 C 0.9488(11) 0.5116(7) 0.6081(2) 0.0234(14) Uani 1.0 2 d .
C26 C 0.4007(15) 0.4488(11) 0.7691(3) 0.065(3) Uani 1.0 2 d .
C28 C 0.5571(11) 0.0178(8) 0.8942(3) 0.0293(15) Uani 1.0 2 d .
C29 C 0.7236(16) 0.3165(10) 0.7606(3) 0.060(3) Uani 1.0 2 d .
C30 C 0.5320(17) 0.3603(11) 0.7398(3) 0.063(3) Uani 1.0 2 d .
C31 C 0.8128(10) 0.9525(7) 0.6530(3) 0.0256(14) Uani 1.0 2 d .
C32 C 0.7911(13) 0.3651(9) 0.8105(3) 0.0471(19) Uani 1.0 2 d .
C36 C 1.0716(15) 0.9773(11) 0.7244(3) 0.061(3) Uani 1.0 2 d .
C37 C 0.4336(14) -0.0029(11) 0.8432(3) 0.058(3) Uani 1.0 2 d .
C41 C 0.4660(14) 0.4991(9) 0.8186(3) 0.0471(19) Uani 1.0 2 d .
C42 C 1.0324(13) 1.0095(9) 0.6772(3) 0.049(2) Uani 1.0 2 d .
C43 C 1.0667(11) 0.5323(9) 0.6591(2) 0.0393(18) Uani 1.0 2 d .
C44 C 0.6365(13) 0.8637(9) 0.6756(3) 0.0462(19) Uani 1.0 2 d .
C45 C 0.8934(16) 0.8891(11) 0.7479(3) 0.062(3) Uani 1.0 2 d .
C46 C 0.6781(15) 0.8335(11) 0.7236(3) 0.063(3) Uani 1.0 2 d .
H26 H 0.2627 0.4758 0.7549 0.0786 Uiso 1.0 2 calc R
H29 H 0.8119 0.2521 0.7407 0.0717 Uiso 1.0 2 calc R
H30 H 0.4892 0.3299 0.7053 0.0760 Uiso 1.0 2 calc R
H32 H 0.9254 0.3345 0.8250 0.0565 Uiso 1.0 2 calc R
H36 H 1.2235 1.0163 0.7413 0.0735 Uiso 1.0 2 calc R
H37A H 0.5533 0.0166 0.8183 0.0698 Uiso 1.0 2 calc R
H37B H 0.3259 0.0718 0.8428 0.0698 Uiso 1.0 2 calc R
H37C H 0.3416 -0.1106 0.8353 0.0698 Uiso 1.0 2 calc R
H41 H 0.3759 0.5620 0.8386 0.0565 Uiso 1.0 2 calc R
H42 H 1.1558 1.0708 0.6614 0.0589 Uiso 1.0 2 calc R
H43A H 1.2403 0.5485 0.6566 0.0472 Uiso 1.0 2 calc R
H43B H 1.0117 0.4381 0.6748 0.0472 Uiso 1.0 2 calc R
H43C H 1.0255 0.6240 0.6793 0.0472 Uiso 1.0 2 calc R
H44 H 0.4857 0.8226 0.6585 0.0554 Uiso 1.0 2 calc R
H45 H 0.9215 0.8676 0.7808 0.0738 Uiso 1.0 2 calc R
H46 H 0.5541 0.7731 0.7396 0.0751 Uiso 1.0 2 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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O8 Cu1 O8 180.0(2) yes . 2_766
O8 Cu1 O12 93.64(16) yes . .
O8 Cu1 O12 86.36(16) yes . 2_766
O8 Cu1 O12 86.36(16) yes 2_766 .
O8 Cu1 O12 93.64(16) yes 2_766 2_766
O12 Cu1 O12 180.0(3) yes . 2_766
O7 Cu2 O8 92.96(16) yes . .
O7 Cu2 O8 167.59(18) yes . 2_666
O7 Cu2 O11 88.83(18) yes . .
O8 Cu2 O8 81.42(15) yes . 2_666
O8 Cu2 O11 172.14(17) yes . .
O8 Cu2 O11 98.25(17) yes 2_666 .
O22 Cu3 O22 180.0(3) yes . 2_657
O22 Cu3 O23 92.96(17) yes . .
O22 Cu3 O23 87.04(17) yes . 2_657
O22 Cu3 O23 87.04(17) yes 2_657 .
O22 Cu3 O23 92.96(17) yes 2_657 2_657
O23 Cu3 O23 180.0(2) yes . 2_657
O10 Cu4 O20 89.5(2) yes . .
O10 Cu4 O23 93.00(16) yes . .
O10 Cu4 O23 168.62(18) yes . 2_757
O20 Cu4 O23 173.75(19) yes . .
O20 Cu4 O23 97.13(19) yes . 2_757
O23 Cu4 O23 81.39(15) yes . 2_757
O9 S5 O13 111.7(3) yes . .
O9 S5 O15 110.9(3) yes . .
O9 S5 C31 106.7(3) yes . .
O13 S5 O15 113.6(3) yes . .
O13 S5 C31 106.8(3) yes . .
O15 S5 C31 106.7(3) yes . .
O18 S6 O24 110.6(3) yes . .
O18 S6 O27 112.8(3) yes . .
O18 S6 C21 106.4(3) yes . .
O24 S6 O27 114.3(3) yes . .
O24 S6 C21 106.7(3) yes . .
O27 S6 C21 105.4(3) yes . .
Cu2 O7 C25 126.9(4) yes . .
Cu1 O8 Cu2 101.37(18) yes . .
Cu1 O8 Cu2 118.06(18) yes . 2_666
Cu2 O8 Cu2 98.58(15) yes . 2_666
Cu4 O10 C28 127.7(4) yes . .
Cu1 O12 C25 131.2(4) yes . .
Cu3 O22 C28 130.7(4) yes . .
Cu3 O23 Cu4 100.77(19) yes . .
Cu3 O23 Cu4 118.37(18) yes . 2_757
Cu4 O23 Cu4 98.61(15) yes . 2_757
S6 C21 C32 119.7(6) yes . .
S6 C21 C41 119.5(5) yes . .
C32 C21 C41 120.8(6) yes . .
O7 C25 O12 125.3(6) yes . .
O7 C25 C43 116.4(5) yes . .
O12 C25 C43 118.2(6) yes . .
C30 C26 C41 120.9(9) yes . .
O10 C28 O22 125.8(6) yes . .
O10 C28 C37 117.9(6) yes . .
O22 C28 C37 116.3(6) yes . .
C30 C29 C32 120.4(8) yes . .
C26 C30 C29 119.5(8) yes . .
S5 C31 C42 119.8(5) yes . .
S5 C31 C44 119.8(5) yes . .
C42 C31 C44 120.3(7) yes . .
C21 C32 C29 119.4(8) yes . .
C42 C36 C45 120.8(7) yes . .
C21 C41 C26 119.0(8) yes . .
C31 C42 C36 119.4(7) yes . .
C31 C44 C46 119.6(7) yes . .
C36 C45 C46 119.3(8) yes . .
C44 C46 C45 120.6(8) yes . .
C30 C26 H26 119.561 no . .
C41 C26 H26 119.542 no . .
C30 C29 H29 119.823 no . .
C32 C29 H29 119.819 no . .
C26 C30 H30 120.243 no . .
C29 C30 H30 120.251 no . .
C21 C32 H32 120.283 no . .
C29 C32 H32 120.296 no . .
C42 C36 H36 119.605 no . .
C45 C36 H36 119.613 no . .
C28 C37 H37A 109.471 no . .
C28 C37 H37B 109.479 no . .
C28 C37 H37C 109.478 no . .
H37A C37 H37B 109.458 no . .
H37A C37 H37C 109.468 no . .
H37B C37 H37C 109.473 no . .
C21 C41 H41 120.511 no . .
C26 C41 H41 120.512 no . .
C31 C42 H42 120.311 no . .
C36 C42 H42 120.301 no . .
C25 C43 H43A 109.466 no . .
C25 C43 H43B 109.467 no . .
C25 C43 H43C 109.468 no . .
H43A C43 H43B 109.477 no . .
H43A C43 H43C 109.469 no . .
H43B C43 H43C 109.479 no . .
C31 C44 H44 120.179 no . .
C46 C44 H44 120.175 no . .
C36 C45 H45 120.374 no . .
C46 C45 H45 120.375 no . .
C44 C46 H46 119.699 no . .
C45 C46 H46 119.696 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Cu1 O8 1.981(4) yes .
Cu1 O8 1.981(4) yes 2_766
Cu1 O12 1.955(4) yes .
Cu1 O12 1.955(4) yes 2_766
Cu2 O7 1.918(4) yes .
Cu2 O8 1.975(4) yes .
Cu2 O8 1.954(4) yes 2_666
Cu2 O11 1.983(5) yes .
Cu3 O22 1.934(4) yes .
Cu3 O22 1.934(4) yes 2_657
Cu3 O23 1.980(4) yes .
Cu3 O23 1.980(4) yes 2_657
Cu4 O10 1.936(4) yes .
Cu4 O20 1.957(5) yes .
Cu4 O23 1.973(4) yes .
Cu4 O23 1.969(4) yes 2_757
S5 O9 1.460(5) yes .
S5 O13 1.438(5) yes .
S5 O15 1.466(5) yes .
S5 C31 1.773(7) yes .
S6 O18 1.447(5) yes .
S6 O24 1.466(5) yes .
S6 O27 1.435(6) yes .
S6 C21 1.778(6) yes .
O7 C25 1.270(8) yes .
O10 C28 1.243(8) yes .
O12 C25 1.262(7) yes .
O22 C28 1.258(8) yes .
C21 C32 1.364(10) yes .
C21 C41 1.370(11) yes .
C25 C43 1.494(8) yes .
C26 C30 1.371(13) yes .
C26 C41 1.375(11) yes .
C28 C37 1.509(9) yes .
C29 C30 1.358(14) yes .
C29 C32 1.386(11) yes .
C31 C42 1.373(9) yes .
C31 C44 1.361(9) yes .
C36 C42 1.367(12) yes .
C36 C45 1.379(12) yes .
C44 C46 1.385(12) yes .
C45 C46 1.352(12) yes .
C26 H26 0.950 no .
C29 H29 0.950 no .
C30 H30 0.950 no .
C32 H32 0.950 no .
C36 H36 0.950 no .
C37 H37A 0.980 no .
C37 H37B 0.980 no .
C37 H37C 0.980 no .
C41 H41 0.950 no .
C42 H42 0.950 no .
C43 H43A 0.980 no .
C43 H43B 0.980 no .
C43 H43C 0.980 no .
C44 H44 0.950 no .
C45 H45 0.950 no .
C46 H46 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Cu1 Cu2 3.374(2) no 1_655
Cu1 Cu2 3.0603(19) no 2_766
Cu1 O7 3.314(5) no .
Cu1 O7 3.314(5) no 2_766
Cu1 C25 2.943(6) no 2_766
Cu2 O12 2.811(5) no 1_455
Cu2 O12 3.195(5) no .
Cu3 Cu4 3.392(2) no 1_455
Cu3 Cu4 3.0454(19) no 2_657
Cu3 O10 3.282(5) no .
Cu3 O10 3.282(5) no 2_657
Cu3 C28 2.915(7) no 2_657
Cu4 O22 3.203(5) no .
Cu4 O22 2.839(5) no 1_655
O8 C25 3.151(8) no .
O9 C42 3.028(10) no .
O11 O12 3.035(7) no 1_455
O11 C25 3.576(8) no 1_455
O13 C42 3.293(9) no .
O13 C44 3.467(9) no .
O15 C44 2.921(9) no .
O18 C32 3.371(9) no .
O18 C41 3.409(9) no .
O20 O22 3.055(7) no 1_655
O20 C28 3.568(9) no 1_655
O23 C28 3.116(8) no .
O24 C32 2.962(8) no .
O27 C41 2.910(8) no .
C21 C30 2.743(10) no .
C26 C32 2.734(13) no .
C29 C41 2.746(12) no .
C31 C45 2.747(11) no .
C36 C44 2.731(11) no .
C42 C46 2.739(11) no .
Cu1 O17 2.375(4) no .
Cu1 O17 2.375(4) no 2_766
Cu2 O17 2.390(4) no .
Cu3 O14 2.397(4) no .
Cu3 O14 2.397(4) no 2_657
Cu4 O14 2.407(5) no .
O7 O9 3.234(7) no 1_545
O7 O17 3.288(6) no .
O8 O13 2.680(6) no .
O8 O17 2.914(6) no .
O8 O17 3.125(6) no 2_666
O8 O17 3.261(6) no 2_766
O9 O7 3.234(7) no 1_565
O9 O11 3.330(7) no 1_565
O9 O11 2.683(6) no 1_665
O9 O12 3.276(6) no 1_565
O9 O17 2.817(7) no 1_565
O9 C25 3.091(7) no 1_565
O9 C43 3.592(8) no 1_565
O10 O14 3.248(6) no .
O10 O18 3.293(7) no .
O10 O27 3.424(7) no 1_545
O11 O9 2.683(6) no 1_445
O11 O9 3.330(7) no 1_545
O11 O15 2.820(7) no 1_545
O11 O17 3.077(6) no .
O12 O9 3.276(6) no 1_545
O12 O17 3.101(5) no .
O12 O17 3.051(6) no 2_766
O13 O8 2.680(6) no .
O13 O15 3.560(7) no 1_655
O13 O17 3.106(6) no 2_766
O14 Cu3 2.397(4) no .
O14 Cu4 2.407(5) no .
O14 O10 3.248(6) no .
O14 O18 2.732(7) no .
O14 O20 3.082(7) no .
O14 O22 3.133(5) no .
O14 O22 3.026(6) no 2_657
O14 O23 2.970(6) no .
O14 O23 3.243(6) no 2_657
O14 O23 3.193(6) no 2_757
O14 O24 2.886(6) no 2_767
O14 O27 3.390(7) no 2_667
O14 C28 3.480(7) no .
O15 O11 2.820(7) no 1_565
O15 O13 3.560(7) no 1_455
O15 O17 2.859(6) no 2_666
O17 Cu1 2.375(4) no .
O17 Cu2 2.390(4) no .
O17 O7 3.288(6) no .
O17 O8 2.914(6) no .
O17 O8 3.125(6) no 2_666
O17 O8 3.261(6) no 2_766
O17 O9 2.817(7) no 1_545
O17 O11 3.077(6) no .
O17 O12 3.101(5) no .
O17 O12 3.051(6) no 2_766
O17 O13 3.106(6) no 2_766
O17 O15 2.859(6) no 2_666
O17 C25 3.474(7) no .
O18 O10 3.293(7) no .
O18 O14 2.732(7) no .
O18 O20 2.668(7) no 1_455
O18 O20 3.421(8) no .
O18 O22 3.447(7) no .
O18 C28 3.276(8) no .
O20 O14 3.082(7) no .
O20 O18 3.421(8) no .
O20 O18 2.668(7) no 1_655
O20 O24 2.749(8) no .
O22 O14 3.133(5) no .
O22 O14 3.026(6) no 2_657
O22 O18 3.447(7) no .
O22 O27 3.457(7) no 1_545
O23 O14 2.970(6) no .
O23 O14 3.243(6) no 2_657
O23 O14 3.193(6) no 2_757
O23 O27 2.687(6) no 1_545
O24 O14 2.886(6) no 2_767
O24 O20 2.749(8) no .
O27 O10 3.424(7) no 1_565
O27 O14 3.390(7) no 2_667
O27 O22 3.457(7) no 1_565
O27 O23 2.687(6) no 1_565
O27 C28 3.371(9) no 1_565
C25 O9 3.091(7) no 1_545
C25 O17 3.474(7) no .
C28 O14 3.480(7) no .
C28 O18 3.276(8) no .
C28 O27 3.371(9) no 1_545
C43 O9 3.592(8) no 1_545
Cu2 H43A 3.5413 no 1_455
S5 H42 2.8268 no .
S5 H44 2.8122 no .
S6 H32 2.8179 no .
S6 H41 2.8238 no .
O7 H43A 3.2131 no 1_455
O7 H43A 3.1525 no .
O7 H43B 2.6016 no .
O7 H43C 2.6084 no .
O9 H42 2.7444 no .
O10 H37A 2.4237 no .
O10 H37B 2.9888 no .
O10 H37B 3.4784 no 1_655
O10 H37C 2.9841 no .
O11 H43A 3.3408 no 1_455
O12 H43A 2.4249 no .
O12 H43B 2.9858 no .
O12 H43C 3.0014 no .
O13 H42 3.2576 no .
O13 H44 3.5474 no .
O15 H44 2.5470 no .
O18 H32 3.3726 no .
O18 H41 3.4418 no .
O20 H37B 3.1272 no 1_655
O22 H37A 3.1519 no .
O22 H37B 2.5971 no .
O22 H37C 2.6223 no .
O24 H32 2.6297 no .
O27 H41 2.5761 no .
C21 H26 3.2225 no .
C21 H29 3.2316 no .
C26 H29 3.2169 no .
C29 H26 3.2133 no .
C30 H32 3.2375 no .
C30 H41 3.2462 no .
C31 H36 3.2233 no .
C31 H46 3.2291 no .
C32 H30 3.2410 no .
C32 H41 3.2351 no .
C36 H46 3.2164 no .
C41 H30 3.2449 no .
C41 H32 3.2346 no .
C42 H44 3.2299 no .
C42 H45 3.2442 no .
C44 H42 3.2291 no .
C44 H45 3.2379 no .
C45 H42 3.2455 no .
C45 H44 3.2318 no .
C46 H36 3.2118 no .
H26 H30 2.3184 no .
H26 H41 2.3256 no .
H29 H30 2.3097 no .
H29 H32 2.3377 no .
H36 H42 2.3159 no .
H36 H45 2.3287 no .
H44 H46 2.3333 no .
H45 H46 2.3027 no .
O7 H30 3.3856 no .
O7 H44 3.5938 no .
O9 H43B 3.1765 no 1_565
O10 H32 3.3439 no .
O10 H45 3.5469 no 1_545
O11 H30 3.5068 no .
O11 H42 3.0365 no 1_445
O15 H42 3.1520 no 1_455
O18 H37B 3.5819 no .
O20 H32 3.3676 no .
O24 H41 2.8438 no 1_655
C21 H37B 3.5647 no .
C26 H29 3.4889 no 1_455
C26 H32 3.2015 no 1_455
C26 H43A 3.4277 no 1_455
C26 H43B 3.3209 no 1_455
C26 H46 3.0218 no .
C29 H26 3.1453 no 1_655
C29 H36 3.4677 no 1_445
C29 H37A 3.2345 no .
C29 H43B 3.0702 no .
C30 H36 3.1887 no 1_445
C30 H42 3.4367 no 1_445
C30 H43A 3.5206 no 1_455
C30 H43B 3.3072 no .
C30 H46 3.5873 no .
C31 H29 3.2971 no 1_565
C31 H43C 3.4708 no .
C32 H26 3.1734 no 1_655
C32 H37A 3.1274 no .
C32 H37B 3.5384 no .
C32 H41 3.4686 no 1_655
C36 H29 3.0454 no 1_565
C36 H37B 3.4171 no 1_665
C36 H37C 3.5781 no 1_665
C36 H43C 3.1267 no .
C36 H44 3.3795 no 1_655
C36 H46 3.5995 no 1_655
C37 H36 3.0198 no 1_445
C37 H45 3.2667 no 1_445
C37 H45 3.5852 no 1_545
C37 H46 3.3679 no 1_545
C41 H32 3.1686 no 1_455
C41 H37C 3.5889 no 1_565
C41 H46 3.3951 no .
C42 H29 3.0345 no 1_565
C42 H30 3.4326 no 1_665
C42 H43C 3.3698 no .
C42 H44 3.3307 no 1_655
C43 H26 2.9391 no 1_655
C43 H30 3.5463 no 1_655
C43 H44 3.1413 no 1_655
C44 H29 3.5604 no 1_565
C44 H36 3.3622 no 1_455
C44 H43A 3.1886 no 1_455
C44 H43C 3.3389 no .
C45 H29 3.3234 no 1_565
C45 H37A 3.0190 no 1_565
C45 H37B 3.5137 no 1_665
C45 H37C 3.4400 no 1_665
C45 H43C 2.9985 no .
C46 H29 3.5579 no 1_565
C46 H36 3.3112 no 1_455
C46 H37A 3.0169 no 1_565
C46 H43A 3.4568 no 1_455
C46 H43C 3.1076 no .
H26 C29 3.1453 no 1_455
H26 C32 3.1734 no 1_455
H26 C43 2.9391 no 1_455
H26 H29 2.9042 no 1_455
H26 H32 2.9578 no 1_455
H26 H43A 2.8255 no 1_455
H26 H43B 2.5187 no 1_455
H26 H43C 2.9896 no 1_455
H26 H46 2.8939 no .
H29 C26 3.4889 no 1_655
H29 C31 3.2971 no 1_545
H29 C36 3.0454 no 1_545
H29 C42 3.0345 no 1_545
H29 C44 3.5604 no 1_545
H29 C45 3.3234 no 1_545
H29 C46 3.5579 no 1_545
H29 H26 2.9042 no 1_655
H29 H36 3.5943 no 1_445
H29 H36 3.4102 no 1_545
H29 H37A 3.3160 no .
H29 H42 3.3916 no 1_545
H29 H43B 2.7023 no .
H30 O7 3.3856 no .
H30 O11 3.5068 no .
H30 C42 3.4326 no 1_445
H30 C43 3.5463 no 1_455
H30 H36 3.1571 no 1_445
H30 H42 2.7751 no 1_445
H30 H43A 3.0031 no 1_455
H30 H43B 3.1761 no 1_455
H30 H43B 3.1221 no .
H32 O10 3.3439 no .
H32 O20 3.3676 no .
H32 C26 3.2015 no 1_655
H32 C41 3.1686 no 1_655
H32 H26 2.9578 no 1_655
H32 H37A 3.1422 no .
H32 H41 2.9192 no 1_655
H36 C29 3.4677 no 1_665
H36 C30 3.1887 no 1_665
H36 C37 3.0198 no 1_665
H36 C44 3.3622 no 1_655
H36 C46 3.3112 no 1_655
H36 H29 3.4102 no 1_565
H36 H29 3.5943 no 1_665
H36 H30 3.1571 no 1_665
H36 H37A 2.7742 no 1_665
H36 H37B 2.7571 no 1_665
H36 H37C 3.0185 no 1_665
H36 H43C 3.5713 no .
H36 H44 3.2062 no 1_655
H36 H46 3.0967 no 1_655
H37A C29 3.2345 no .
H37A C32 3.1274 no .
H37A C45 3.0190 no 1_545
H37A C46 3.0169 no 1_545
H37A H29 3.3160 no .
H37A H32 3.1422 no .
H37A H36 2.7742 no 1_445
H37A H45 2.8216 no 1_545
H37A H46 2.8072 no 1_545
H37B O18 3.5819 no .
H37B C21 3.5647 no .
H37B C32 3.5384 no .
H37B C36 3.4171 no 1_445
H37B C45 3.5137 no 1_445
H37B H36 2.7571 no 1_445
H37B H45 2.9632 no 1_445
H37C C36 3.5781 no 1_445
H37C C41 3.5889 no 1_545
H37C C45 3.4400 no 1_445
H37C H36 3.0185 no 1_445
H37C H41 2.9187 no 1_545
H37C H45 2.7455 no 1_445
H37C H46 3.0270 no 1_545
H41 O24 2.8438 no 1_455
H41 C32 3.4686 no 1_455
H41 H32 2.9192 no 1_455
H41 H37C 2.9187 no 1_565
H41 H46 3.5170 no .
H42 O11 3.0365 no 1_665
H42 O15 3.1520 no 1_655
H42 C30 3.4367 no 1_665
H42 H29 3.3916 no 1_565
H42 H30 2.7751 no 1_665
H42 H43B 3.4402 no 1_565
H42 H44 3.1274 no 1_655
H43A C26 3.4277 no 1_655
H43A C30 3.5206 no 1_655
H43A C44 3.1886 no 1_655
H43A C46 3.4568 no 1_655
H43A H26 2.8255 no 1_655
H43A H30 3.0031 no 1_655
H43A H44 2.5285 no 1_655
H43A H46 3.0678 no 1_655
H43B O9 3.1765 no 1_545
H43B C26 3.3209 no 1_655
H43B C29 3.0702 no .
H43B C30 3.3072 no .
H43B H26 2.5187 no 1_655
H43B H29 2.7023 no .
H43B H30 3.1221 no .
H43B H30 3.1761 no 1_655
H43B H42 3.4402 no 1_545
H43C C31 3.4708 no .
H43C C36 3.1267 no .
H43C C42 3.3698 no .
H43C C44 3.3389 no .
H43C C45 2.9985 no .
H43C C46 3.1076 no .
H43C H26 2.9896 no 1_655
H43C H36 3.5713 no .
H43C H44 2.9736 no 1_655
H43C H45 3.3854 no .
H43C H46 3.5530 no .
H43C H46 3.3415 no 1_655
H44 O7 3.5938 no .
H44 C36 3.3795 no 1_455
H44 C42 3.3307 no 1_455
H44 C43 3.1413 no 1_455
H44 H36 3.2062 no 1_455
H44 H42 3.1274 no 1_455
H44 H43A 2.5285 no 1_455
H44 H43C 2.9736 no 1_455
H45 O10 3.5469 no 1_565
H45 C37 3.5852 no 1_565
H45 C37 3.2667 no 1_665
H45 H37A 2.8216 no 1_565
H45 H37B 2.9632 no 1_665
H45 H37C 2.7455 no 1_665
H45 H43C 3.3854 no .
H46 C26 3.0218 no .
H46 C30 3.5873 no .
H46 C36 3.5995 no 1_455
H46 C37 3.3679 no 1_565
H46 C41 3.3951 no .
H46 H26 2.8939 no .
H46 H36 3.0967 no 1_455
H46 H37A 2.8072 no 1_565
H46 H37C 3.0270 no 1_565
H46 H41 3.5170 no .
H46 H43A 3.0678 no 1_455
H46 H43C 3.3415 no 1_455
H46 H43C 3.5530 no .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O8 Cu1 O12 C25 26.5(4) no . . .
O12 Cu1 O8 Cu2 -61.84(16) no . . .
O12 Cu1 O8 Cu2 -168.1(2) no . . 2_666
O8 Cu1 O12 C25 153.5(4) no . 2_766 2_766
O12 Cu1 O8 Cu2 118.16(16) no 2_766 . .
O12 Cu1 O8 Cu2 11.9(2) no 2_766 . 2_666
O8 Cu1 O12 C25 -153.5(4) no 2_766 . .
O12 Cu1 O8 Cu2 -118.16(16) no . 2_766 2_766
O12 Cu1 O8 Cu2 -11.9(2) no . 2_766 1_655
O8 Cu1 O12 C25 -26.5(4) no 2_766 2_766 2_766
O12 Cu1 O8 Cu2 61.84(16) no 2_766 2_766 2_766
O12 Cu1 O8 Cu2 168.1(2) no 2_766 2_766 1_655
O7 Cu2 O8 Cu1 70.09(18) no . . .
O7 Cu2 O8 Cu2 -168.88(18) no . . 2_666
O8 Cu2 O7 C25 -46.9(4) no . . .
O11 Cu2 O7 C25 125.4(4) no . . .
O8 Cu2 O8 Cu1 -107.8(2) no . 2_666 1_455
O8 Cu2 O8 Cu2 0.00(16) no . 2_666 2_666
O8 Cu2 O8 Cu1 -121.04(17) no 2_666 . .
O8 Cu2 O8 Cu2 0.00(16) no 2_666 . 2_666
O11 Cu2 O8 Cu1 80.1(3) no . 2_666 1_455
O11 Cu2 O8 Cu2 -172.06(17) no . 2_666 2_666
O22 Cu3 O23 Cu4 64.46(17) no . . .
O22 Cu3 O23 Cu4 170.5(2) no . . 2_757
O23 Cu3 O22 C28 -29.7(4) no . . .
O22 Cu3 O23 Cu4 115.54(17) no . 2_657 2_657
O22 Cu3 O23 Cu4 9.5(2) no . 2_657 1_455
O23 Cu3 O22 C28 150.3(4) no 2_657 . .
O22 Cu3 O23 Cu4 -115.54(17) no 2_657 . .
O22 Cu3 O23 Cu4 -9.5(2) no 2_657 . 2_757
O23 Cu3 O22 C28 -150.3(4) no . 2_657 2_657
O22 Cu3 O23 Cu4 -64.46(17) no 2_657 2_657 2_657
O22 Cu3 O23 Cu4 -170.5(2) no 2_657 2_657 1_455
O23 Cu3 O22 C28 29.7(4) no 2_657 2_657 2_657
O20 Cu4 O10 C28 -134.4(4) no . . .
O10 Cu4 O23 Cu3 -68.76(18) no . . .
O10 Cu4 O23 Cu4 170.04(18) no . . 2_757
O23 Cu4 O10 C28 39.9(4) no . . .
O20 Cu4 O23 Cu3 -78.9(3) no . 2_757 1_655
O20 Cu4 O23 Cu4 173.87(19) no . 2_757 2_757
O23 Cu4 O23 Cu3 107.2(3) no . 2_757 1_655
O23 Cu4 O23 Cu4 0.00(16) no . 2_757 2_757
O23 Cu4 O23 Cu3 121.20(17) no 2_757 . .
O23 Cu4 O23 Cu4 0.00(16) no 2_757 . 2_757
O9 S5 C31 C42 -42.1(5) no . . .
O9 S5 C31 C44 141.2(4) no . . .
O13 S5 C31 C42 77.5(5) no . . .
O13 S5 C31 C44 -99.3(5) no . . .
O15 S5 C31 C42 -160.7(4) no . . .
O15 S5 C31 C44 22.5(5) no . . .
O18 S6 C21 C32 -87.2(5) no . . .
O18 S6 C21 C41 91.5(5) no . . .
O24 S6 C21 C32 30.8(5) no . . .
O24 S6 C21 C41 -150.4(4) no . . .
O27 S6 C21 C32 152.8(4) no . . .
O27 S6 C21 C41 -28.5(5) no . . .
Cu2 O7 C25 O12 7.3(9) no . . .
Cu2 O7 C25 C43 -170.5(3) no . . .
Cu4 O10 C28 O22 1.0(10) no . . .
Cu4 O10 C28 C37 179.2(3) no . . .
Cu1 O12 C25 O7 5.0(9) no . . .
Cu1 O12 C25 C43 -177.2(3) no . . .
Cu3 O22 C28 O10 -7.2(10) no . . .
Cu3 O22 C28 C37 174.6(3) no . . .
S6 C21 C32 C29 -179.8(4) no . . .
S6 C21 C41 C26 -179.7(4) no . . .
C32 C21 C41 C26 -0.9(10) no . . .
C41 C21 C32 C29 1.4(10) no . . .
C30 C26 C41 C21 -1.1(12) no . . .
C41 C26 C30 C29 2.7(13) no . . .
C30 C29 C32 C21 0.1(12) no . . .
C32 C29 C30 C26 -2.1(12) no . . .
S5 C31 C42 C36 -177.3(5) no . . .
S5 C31 C44 C46 178.0(5) no . . .
C42 C31 C44 C46 1.2(10) no . . .
C44 C31 C42 C36 -0.5(11) no . . .
C42 C36 C45 C46 0.3(14) no . . .
C45 C36 C42 C31 -0.3(13) no . . .
C31 C44 C46 C45 -1.2(12) no . . .
C36 C45 C46 C44 0.4(14) no . . .
