#------------------------------------------------------------------------------
#$Date: 2024-02-05 14:08:43 +0200 (Mon, 05 Feb 2024) $
#$Revision: 289694 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/29/2022994.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_2022994
loop_
_publ_author_name
'Nogué-Guzmán, Vianca C'
'Burgos-Suazo, Alejandro'
'Rivera-Reyes, Javier O'
'Montes Quiñones, Vasti P'
'Ramis-Aybar, Paola C'
'Burgos-Jiménez, Adriana C'
'González-Nieves, Karilys'
'Piñero-Cruz, Dalice M'
_publ_section_title
;
 New copper carboxyl-ate pyrene dimers: synthesis, crystal structure,
 Hirshfeld surface analysis and electrochemical characterization.
;
_journal_coeditor_code           NY2001
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1
_journal_page_last               9
_journal_paper_doi               10.1107/S2056989023010277
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Cu2 (C17 H9 O2)4 (C2 H6 O S)2]'
_chemical_formula_moiety         'C72 H48 Cu2 O10 S2'
_chemical_formula_sum            'C72 H48 Cu2 O10 S2'
_chemical_formula_weight         1264.30
_chemical_name_systematic
'Bis(dimethyl sulfoxide)tetrakis(μ-pyrene-1-carboxylato)dicopper(Cu---Cu)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                101.0440(10)
_cell_angle_beta                 98.1360(10)
_cell_angle_gamma                104.1420(10)
_cell_formula_units_Z            1
_cell_length_a                   10.52830(10)
_cell_length_b                   11.8583(2)
_cell_length_c                   11.94010(10)
_cell_measurement_reflns_used    5097
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.818
_cell_measurement_theta_min      0.778
_cell_volume                     1390.69(3)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku SuperNova Hypix6000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            78157
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.642
_diffrn_reflns_theta_min         3.848
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    2.188
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       block
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.465
_refine_ls_extinction_coef       0.00045(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0369P)²+1.3914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                4827
_reflns_number_total             5097
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ny2001sup1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 2022994--2022995.cif.'
_cod_database_code               2022994
_cod_database_fobs_code          2022994
_shelx_space_group_comment
;
 The symmetry employed
 for this shelxl
 refinement is uniquely
 defined by the
 following loop, which
 should always be
 used as a
 source of symmetry
 information in preference
 to the above
 space-group names. They
 are only intended
 as comments.
;
_shelx_estimated_absorpt_t_min   0.778
_shelx_estimated_absorpt_t_max   0.818
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.91294(2) 0.49438(2) 0.40919(2) 0.01418(9) Uani d 1 . .
S S3 0.79851(5) 0.59369(4) 0.19711(4) 0.02605(13) Uani d 1 . .
O O1 0.82175(13) 0.56000(12) 0.52641(11) 0.0228(3) Uani d 1 . .
O O2 0.96841(13) 0.56908(13) 0.68455(11) 0.0257(3) Uani d 1 . .
O O3 0.82877(13) 0.33234(11) 0.42304(11) 0.0229(3) Uani d 1 . .
O O4 0.97457(13) 0.34410(12) 0.58282(12) 0.0236(3) Uani d 1 . .
O O5 0.76843(12) 0.49904(12) 0.26558(11) 0.0223(3) Uani d 1 . .
C C1 0.86206(17) 0.58347(16) 0.63416(16) 0.0172(4) Uani d 1 . .
C C2 0.77238(18) 0.63064(16) 0.70712(16) 0.0179(4) Uani d 1 . .
C C3 0.63637(18) 0.59548(17) 0.65730(16) 0.0199(4) Uani d 1 . .
H H3 0.606849 0.545289 0.580998 0.024 Uiso calc 1 . .
C C4 0.54310(18) 0.63170(16) 0.71598(17) 0.0199(4) Uani d 1 . .
H H4 0.450794 0.603095 0.681218 0.024 Uiso calc 1 . .
C C5 0.58426(19) 0.70972(17) 0.82549(16) 0.0207(4) Uani d 1 . .
C C6 0.72345(19) 0.74971(17) 0.87799(16) 0.0193(4) Uani d 1 . .
C C7 0.81763(18) 0.70674(17) 0.81909(15) 0.0186(4) Uani d 1 . .
C C8 0.95692(19) 0.74954(19) 0.87781(17) 0.0256(4) Uani d 1 . .
H H8 1.022196 0.723354 0.840727 0.031 Uiso calc 1 . .
C C9 0.9957(2) 0.8256(2) 0.98378(17) 0.0294(5) Uani d 1 . .
H H9 1.087549 0.850467 1.019974 0.035 Uiso calc 1 . .
C C10 0.9021(2) 0.8703(2) 1.04378(17) 0.0281(4) Uani d 1 . .
C C11 0.76560(19) 0.83241(18) 0.98852(16) 0.0222(4) Uani d 1 . .
C C12 0.6704(2) 0.87714(18) 1.04386(17) 0.0237(4) Uani d 1 . .
C C13 0.5324(2) 0.83475(19) 0.98846(18) 0.0276(4) Uani d 1 . .
H H13 0.468633 0.863931 1.025241 0.033 Uiso calc 1 . .
C C14 0.4911(2) 0.75446(18) 0.88537(18) 0.0260(4) Uani d 1 . .
H H14 0.398478 0.726802 0.851516 0.031 Uiso calc 1 . .
C C15 0.7158(2) 0.9604(2) 1.15152(18) 0.0302(5) Uani d 1 . .
H H15 0.653921 0.993068 1.187969 0.036 Uiso calc 1 . .
C C16 0.8488(2) 0.9958(2) 1.20560(18) 0.0360(5) Uani d 1 . .
H H16 0.877114 1.051076 1.279330 0.043 Uiso calc 1 . .
C C17 0.9414(2) 0.9512(2) 1.15288(18) 0.0357(5) Uani d 1 . .
H H17 1.032500 0.975761 1.191211 0.043 Uiso calc 1 . .
C C18 0.87448(16) 0.28873(16) 0.50314(15) 0.0154(4) Uani d 1 . .
C C19 0.81254(17) 0.15973(16) 0.50049(15) 0.0153(3) Uani d 1 . .
C C20 0.89333(18) 0.10243(17) 0.55814(15) 0.0186(4) Uani d 1 . .
H H20 0.976743 0.148747 0.606131 0.022 Uiso calc 1 . .
C C21 0.85498(18) -0.01959(17) 0.54708(16) 0.0194(4) Uani d 1 . .
H H21 0.911828 -0.055685 0.587996 0.023 Uiso calc 1 . .
C C22 0.73365(18) -0.09086(16) 0.47652(15) 0.0180(4) Uani d 1 . .
C C23 0.64539(17) -0.03391(16) 0.42348(15) 0.0154(4) Uani d 1 . .
C C24 0.68319(17) 0.09253(16) 0.43646(14) 0.0147(3) Uani d 1 . .
C C25 0.58634(17) 0.14480(16) 0.38548(15) 0.0169(4) Uani d 1 . .
H H25 0.607986 0.229155 0.395251 0.020 Uiso calc 1 . .
C C26 0.46483(17) 0.07596(17) 0.32380(15) 0.0180(4) Uani d 1 . .
H H26 0.402257 0.113635 0.293537 0.022 Uiso calc 1 . .
C C27 0.42811(17) -0.05156(17) 0.30298(15) 0.0183(4) Uani d 1 . .
C C28 0.51893(17) -0.10641(16) 0.35411(15) 0.0170(4) Uani d 1 . .
C C29 0.48514(19) -0.23307(17) 0.33528(16) 0.0215(4) Uani d 1 . .
C C30 0.3614(2) -0.30173(18) 0.26544(18) 0.0278(4) Uani d 1 . .
H H30 0.337925 -0.386475 0.252135 0.033 Uiso calc 1 . .
C C31 0.2734(2) -0.24735(19) 0.21585(18) 0.0289(5) Uani d 1 . .
H H31 0.190048 -0.295055 0.168667 0.035 Uiso calc 1 . .
C C32 0.30546(19) -0.12393(18) 0.23425(17) 0.0239(4) Uani d 1 . .
H H32 0.243618 -0.087873 0.199899 0.029 Uiso calc 1 . .
C C33 0.5800(2) -0.28605(17) 0.38834(18) 0.0258(4) Uani d 1 . .
H H33 0.559200 -0.370679 0.375341 0.031 Uiso calc 1 . .
C C34 0.6964(2) -0.21894(17) 0.45530(17) 0.0236(4) Uani d 1 . .
H H34 0.756188 -0.256821 0.489781 0.028 Uiso calc 1 . .
C C35 0.8858(3) 0.5371(3) 0.0929(2) 0.0514(7) Uani d 1 . .
H H35A 0.970862 0.530951 0.132917 0.077 Uiso calc 1 . .
H H35B 0.902953 0.591272 0.040810 0.077 Uiso calc 1 . .
H H35C 0.831661 0.457693 0.047304 0.077 Uiso calc 1 . .
C C36 0.6437(2) 0.5714(2) 0.10162(19) 0.0337(5) Uani d 1 . .
H H36A 0.605648 0.486001 0.064883 0.051 Uiso calc 1 . .
H H36B 0.658719 0.616149 0.041424 0.051 Uiso calc 1 . .
H H36C 0.581536 0.599821 0.146035 0.051 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O1 Cu1 Cu1 . 2_766 82.80(4) ?
O1 Cu1 O2 . 2_766 169.36(5) ?
O1 Cu1 O3 . . 90.10(6) ?
O1 Cu1 O4 . 2_766 90.57(6) ?
O1 Cu1 O5 . . 93.90(5) ?
O2 Cu1 Cu1 2_766 2_766 86.57(4) ?
O2 Cu1 O5 2_766 . 96.67(5) ?
O3 Cu1 Cu1 . 2_766 85.59(4) ?
O3 Cu1 O2 . 2_766 89.71(6) ?
O3 Cu1 O4 . 2_766 169.21(5) ?
O3 Cu1 O5 . . 97.61(5) ?
O4 Cu1 Cu1 2_766 2_766 83.81(4) ?
O4 Cu1 O2 2_766 2_766 87.65(6) ?
O4 Cu1 O5 2_766 . 93.09(5) ?
O5 Cu1 Cu1 . 2_766 175.43(4) ?
O5 S3 C35 . . 104.69(11) ?
O5 S3 C36 . . 104.05(9) ?
C35 S3 C36 . . 98.32(12) ?
C1 O1 Cu1 . . 125.53(12) ?
C1 O2 Cu1 . 2_766 119.65(12) ?
C18 O3 Cu1 . . 122.16(11) ?
C18 O4 Cu1 . 2_766 123.81(12) ?
S3 O5 Cu1 . . 121.12(7) ?
O1 C1 O2 . . 125.44(16) ?
O1 C1 C2 . . 115.73(15) ?
O2 C1 C2 . . 118.82(16) ?
C3 C2 C1 . . 116.26(16) ?
C3 C2 C7 . . 119.57(17) ?
C7 C2 C1 . . 124.17(16) ?
C2 C3 H3 . . 119.0 ?
C4 C3 C2 . . 121.93(18) ?
C4 C3 H3 . . 119.0 ?
C3 C4 H4 . . 119.9 ?
C3 C4 C5 . . 120.23(17) ?
C5 C4 H4 . . 119.9 ?
C4 C5 C6 . . 119.22(17) ?
C4 C5 C14 . . 121.52(17) ?
C6 C5 C14 . . 119.22(18) ?
C7 C6 C5 . . 119.90(17) ?
C11 C6 C5 . . 119.03(17) ?
C11 C6 C7 . . 121.07(17) ?
C2 C7 C6 . . 119.02(17) ?
C2 C7 C8 . . 123.80(17) ?
C6 C7 C8 . . 117.12(17) ?
C7 C8 H8 . . 119.3 ?
C9 C8 C7 . . 121.48(18) ?
C9 C8 H8 . . 119.3 ?
C8 C9 H9 . . 119.0 ?
C8 C9 C10 . . 122.02(19) ?
C10 C9 H9 . . 119.0 ?
C11 C10 C9 . . 118.25(18) ?
C17 C10 C9 . . 122.62(19) ?
C17 C10 C11 . . 119.11(19) ?
C6 C11 C12 . . 120.06(18) ?
C10 C11 C6 . . 120.03(17) ?
C10 C11 C12 . . 119.91(18) ?
C11 C12 C13 . . 119.04(18) ?
C15 C12 C11 . . 118.54(19) ?
C15 C12 C13 . . 122.42(18) ?
C12 C13 H13 . . 119.3 ?
C14 C13 C12 . . 121.39(18) ?
C14 C13 H13 . . 119.3 ?
C5 C14 H14 . . 119.4 ?
C13 C14 C5 . . 121.22(19) ?
C13 C14 H14 . . 119.4 ?
C12 C15 H15 . . 119.4 ?
C16 C15 C12 . . 121.21(19) ?
C16 C15 H15 . . 119.4 ?
C15 C16 H16 . . 119.8 ?
C15 C16 C17 . . 120.4(2) ?
C17 C16 H16 . . 119.8 ?
C10 C17 H17 . . 119.6 ?
C16 C17 C10 . . 120.8(2) ?
C16 C17 H17 . . 119.6 ?
O3 C18 C19 . . 118.75(15) ?
O4 C18 O3 . . 124.48(16) ?
O4 C18 C19 . . 116.65(15) ?
C20 C19 C18 . . 116.52(15) ?
C20 C19 C24 . . 119.37(16) ?
C24 C19 C18 . . 123.93(16) ?
C19 C20 H20 . . 119.2 ?
C21 C20 C19 . . 121.65(17) ?
C21 C20 H20 . . 119.2 ?
C20 C21 H21 . . 119.6 ?
C20 C21 C22 . . 120.87(17) ?
C22 C21 H21 . . 119.6 ?
C21 C22 C23 . . 118.55(17) ?
C21 C22 C34 . . 122.07(17) ?
C23 C22 C34 . . 119.38(17) ?
C22 C23 C24 . . 120.75(16) ?
C22 C23 C28 . . 118.73(16) ?
C24 C23 C28 . . 120.49(16) ?
C19 C24 C23 . . 118.40(16) ?
C19 C24 C25 . . 123.84(16) ?
C23 C24 C25 . . 117.75(16) ?
C24 C25 H25 . . 119.4 ?
C26 C25 C24 . . 121.27(17) ?
C26 C25 H25 . . 119.4 ?
C25 C26 H26 . . 119.0 ?
C25 C26 C27 . . 121.94(17) ?
C27 C26 H26 . . 119.0 ?
C28 C27 C26 . . 118.59(16) ?
C32 C27 C26 . . 122.41(17) ?
C32 C27 C28 . . 119.00(18) ?
C27 C28 C23 . . 119.75(17) ?
C27 C28 C29 . . 119.92(17) ?
C29 C28 C23 . . 120.33(17) ?
C28 C29 C33 . . 118.50(17) ?
C30 C29 C28 . . 118.98(18) ?
C30 C29 C33 . . 122.51(18) ?
C29 C30 H30 . . 119.7 ?
C31 C30 C29 . . 120.68(19) ?
C31 C30 H30 . . 119.7 ?
C30 C31 H31 . . 119.7 ?
C30 C31 C32 . . 120.63(18) ?
C32 C31 H31 . . 119.7 ?
C27 C32 H32 . . 119.6 ?
C31 C32 C27 . . 120.79(19) ?
C31 C32 H32 . . 119.6 ?
C29 C33 H33 . . 119.3 ?
C34 C33 C29 . . 121.45(18) ?
C34 C33 H33 . . 119.3 ?
C22 C34 H34 . . 119.2 ?
C33 C34 C22 . . 121.56(18) ?
C33 C34 H34 . . 119.2 ?
S3 C35 H35A . . 109.5 ?
S3 C35 H35B . . 109.5 ?
S3 C35 H35C . . 109.5 ?
H35A C35 H35B . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
S3 C36 H36A . . 109.5 ?
S3 C36 H36B . . 109.5 ?
S3 C36 H36C . . 109.5 ?
H36A C36 H36B . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
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 Cu1 2_766 2.5934(5) ?
Cu1 O1 . 1.9530(13) ?
Cu1 O2 2_766 1.9779(13) ?
Cu1 O3 . 1.9586(13) ?
Cu1 O4 2_766 1.9672(13) ?
Cu1 O5 . 2.1441(12) ?
S3 O5 . 1.5098(13) ?
S3 C35 . 1.774(3) ?
S3 C36 . 1.782(2) ?
O1 C1 . 1.250(2) ?
O2 C1 . 1.260(2) ?
O3 C18 . 1.263(2) ?
O4 C18 . 1.259(2) ?
C1 C2 . 1.506(2) ?
C2 C3 . 1.397(3) ?
C2 C7 . 1.406(3) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.388(3) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.391(3) ?
C5 C6 . 1.432(3) ?
C5 C14 . 1.436(3) ?
C6 C7 . 1.430(3) ?
C6 C11 . 1.423(3) ?
C7 C8 . 1.452(3) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.348(3) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.440(3) ?
C10 C11 . 1.416(3) ?
C10 C17 . 1.401(3) ?
C11 C12 . 1.427(3) ?
C12 C13 . 1.429(3) ?
C12 C15 . 1.402(3) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.345(3) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C15 C16 . 1.381(3) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.387(3) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.502(2) ?
C19 C20 . 1.398(3) ?
C19 C24 . 1.420(2) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.379(3) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.397(3) ?
C22 C23 . 1.423(2) ?
C22 C34 . 1.435(3) ?
C23 C24 . 1.426(3) ?
C23 C28 . 1.433(2) ?
C24 C25 . 1.439(2) ?
C25 H25 . 0.9500 ?
C25 C26 . 1.356(3) ?
C26 H26 . 0.9500 ?
C26 C27 . 1.429(3) ?
C27 C28 . 1.414(3) ?
C27 C32 . 1.402(3) ?
C28 C29 . 1.421(3) ?
C29 C30 . 1.403(3) ?
C29 C33 . 1.440(3) ?
C30 H30 . 0.9500 ?
C30 C31 . 1.381(3) ?
C31 H31 . 0.9500 ?
C31 C32 . 1.385(3) ?
C32 H32 . 0.9500 ?
C33 H33 . 0.9500 ?
C33 C34 . 1.333(3) ?
C34 H34 . 0.9500 ?
C35 H35A . 0.9800 ?
C35 H35B . 0.9800 ?
C35 H35C . 0.9800 ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cu1 O1 C1 O2 . . . . 0.3(3) ?
Cu1 O1 C1 C2 . . . . -178.52(11) ?
Cu1 O2 C1 O1 2_766 . . . 0.5(3) ?
Cu1 O2 C1 C2 2_766 . . . 179.35(12) ?
Cu1 O3 C18 O4 . . . . 1.9(2) ?
Cu1 O3 C18 C19 . . . . -173.80(11) ?
Cu1 O4 C18 O3 2_766 . . . -4.8(3) ?
Cu1 O4 C18 C19 2_766 . . . 171.03(11) ?
O1 C1 C2 C3 . . . . 27.4(2) ?
O1 C1 C2 C7 . . . . -152.14(18) ?
O2 C1 C2 C3 . . . . -151.58(17) ?
O2 C1 C2 C7 . . . . 28.9(3) ?
O3 C18 C19 C20 . . . . 155.26(16) ?
O3 C18 C19 C24 . . . . -19.7(2) ?
O4 C18 C19 C20 . . . . -20.8(2) ?
O4 C18 C19 C24 . . . . 164.21(16) ?
C1 C2 C3 C4 . . . . 179.28(16) ?
C1 C2 C7 C6 . . . . 177.40(16) ?
C1 C2 C7 C8 . . . . 0.3(3) ?
C2 C3 C4 C5 . . . . 3.1(3) ?
C2 C7 C8 C9 . . . . 177.8(2) ?
C3 C2 C7 C6 . . . . -2.1(3) ?
C3 C2 C7 C8 . . . . -179.20(18) ?
C3 C4 C5 C6 . . . . -1.5(3) ?
C3 C4 C5 C14 . . . . 176.21(17) ?
C4 C5 C6 C7 . . . . -1.7(3) ?
C4 C5 C6 C11 . . . . 178.10(17) ?
C4 C5 C14 C13 . . . . -176.44(19) ?
C5 C6 C7 C2 . . . . 3.5(3) ?
C5 C6 C7 C8 . . . . -179.18(17) ?
C5 C6 C11 C10 . . . . 178.02(18) ?
C5 C6 C11 C12 . . . . -1.9(3) ?
C6 C5 C14 C13 . . . . 1.3(3) ?
C6 C7 C8 C9 . . . . 0.6(3) ?
C6 C11 C12 C13 . . . . 2.0(3) ?
C6 C11 C12 C15 . . . . -178.66(18) ?
C7 C2 C3 C4 . . . . -1.2(3) ?
C7 C6 C11 C10 . . . . -2.2(3) ?
C7 C6 C11 C12 . . . . 177.90(17) ?
C7 C8 C9 C10 . . . . -1.1(3) ?
C8 C9 C10 C11 . . . . 0.0(3) ?
C8 C9 C10 C17 . . . . -178.7(2) ?
C9 C10 C11 C6 . . . . 1.7(3) ?
C9 C10 C11 C12 . . . . -178.40(19) ?
C9 C10 C17 C16 . . . . 177.4(2) ?
C10 C11 C12 C13 . . . . -177.94(19) ?
C10 C11 C12 C15 . . . . 1.4(3) ?
C11 C6 C7 C2 . . . . -176.30(17) ?
C11 C6 C7 C8 . . . . 1.0(3) ?
C11 C10 C17 C16 . . . . -1.3(4) ?
C11 C12 C13 C14 . . . . -0.4(3) ?
C11 C12 C15 C16 . . . . -2.3(3) ?
C12 C13 C14 C5 . . . . -1.3(3) ?
C12 C15 C16 C17 . . . . 1.3(4) ?
C13 C12 C15 C16 . . . . 177.1(2) ?
C14 C5 C6 C7 . . . . -179.52(16) ?
C14 C5 C6 C11 . . . . 0.3(3) ?
C15 C12 C13 C14 . . . . -179.7(2) ?
C15 C16 C17 C10 . . . . 0.5(4) ?
C17 C10 C11 C6 . . . . -179.6(2) ?
C17 C10 C11 C12 . . . . 0.3(3) ?
C18 C19 C20 C21 . . . . -170.08(16) ?
C18 C19 C24 C23 . . . . 168.60(15) ?
C18 C19 C24 C25 . . . . -12.7(3) ?
C19 C20 C21 C22 . . . . 0.6(3) ?
C19 C24 C25 C26 . . . . 179.09(16) ?
C20 C19 C24 C23 . . . . -6.3(2) ?
C20 C19 C24 C25 . . . . 172.45(16) ?
C20 C21 C22 C23 . . . . -4.9(3) ?
C20 C21 C22 C34 . . . . 174.44(17) ?
C21 C22 C23 C24 . . . . 3.6(2) ?
C21 C22 C23 C28 . . . . -177.99(16) ?
C21 C22 C34 C33 . . . . 179.60(18) ?
C22 C23 C24 C19 . . . . 1.9(2) ?
C22 C23 C24 C25 . . . . -176.86(15) ?
C22 C23 C28 C27 . . . . 178.38(15) ?
C22 C23 C28 C29 . . . . -2.4(2) ?
C23 C22 C34 C33 . . . . -1.0(3) ?
C23 C24 C25 C26 . . . . -2.2(2) ?
C23 C28 C29 C30 . . . . -179.02(17) ?
C23 C28 C29 C33 . . . . 0.6(3) ?
C24 C19 C20 C21 . . . . 5.2(3) ?
C24 C23 C28 C27 . . . . -3.2(2) ?
C24 C23 C28 C29 . . . . 175.97(16) ?
C24 C25 C26 C27 . . . . -2.0(3) ?
C25 C26 C27 C28 . . . . 3.7(3) ?
C25 C26 C27 C32 . . . . -176.59(17) ?
C26 C27 C28 C23 . . . . -1.0(2) ?
C26 C27 C28 C29 . . . . 179.83(16) ?
C26 C27 C32 C31 . . . . 179.91(18) ?
C27 C28 C29 C30 . . . . 0.2(3) ?
C27 C28 C29 C33 . . . . 179.83(16) ?
C28 C23 C24 C19 . . . . -176.43(15) ?
C28 C23 C24 C25 . . . . 4.8(2) ?
C28 C27 C32 C31 . . . . -0.3(3) ?
C28 C29 C30 C31 . . . . -0.2(3) ?
C28 C29 C33 C34 . . . . 1.0(3) ?
C29 C30 C31 C32 . . . . -0.1(3) ?
C29 C33 C34 C22 . . . . -0.8(3) ?
C30 C29 C33 C34 . . . . -179.34(19) ?
C30 C31 C32 C27 . . . . 0.4(3) ?
C32 C27 C28 C23 . . . . 179.27(16) ?
C32 C27 C28 C29 . . . . 0.1(3) ?
C33 C29 C30 C31 . . . . -179.79(19) ?
C34 C22 C23 C24 . . . . -175.77(16) ?
C34 C22 C23 C28 . . . . 2.6(2) ?
C35 S3 O5 Cu1 . . . . 84.29(13) ?
C36 S3 O5 Cu1 . . . . -173.01(10) ?
