#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:05:29 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261635 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/19/7241923.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_7241923
loop_
_publ_author_name
'Mohanty, Aurobinda'
'Singh, Udai P.'
'Ghorai, Arijit'
'Banerjee, Susanta'
'Butcher, R. J.'
_publ_section_title
;
 Metal--organic frameworks derived from a semi-rigid anthracene-based
 ligand and sulfonates: proton conductivity and dye degradation studies
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              684
_journal_page_last               693
_journal_paper_doi               10.1039/D0CE01275K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C52 H41 Cu N4 O5, C10 H6 O6 S2'
_chemical_formula_sum            'C62 H48 Cu N4 O11 S2'
_chemical_formula_weight         1152.70
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-20 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.410(9)
_cell_length_b                   30.209(14)
_cell_length_c                   12.589(6)
_cell_measurement_reflns_used    17784
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.076
_cell_measurement_theta_min      2.8330
_cell_volume                     7001(6)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            83667
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.322
_diffrn_reflns_theta_min         2.998
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85170
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_description       rod
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6437
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0538
_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)+(0.1065P)²+0.3651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1702
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4454
_reflns_number_total             6437
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01275k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7241923--7241927.cif.'
_cod_database_code               7241923
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.81357(3) 0.750000 0.86478(4) 0.04382(19) Uani 1 2 d DS T P . .
O1 O 0.83425(11) 0.70535(6) 0.96947(18) 0.0540(6) Uani 1 1 d . . . . .
O1W O 0.9361(3) 0.750000 0.8167(4) 0.0905(12) Uani 1 2 d DS T P . .
H1W1 H 0.9691(5) 0.750000 0.8602(16) 0.11(3) Uiso 1 2 d DS . P . .
O2 O 0.27231(12) 0.70664(6) 0.73082(19) 0.0597(6) Uani 1 1 d . . . . .
N1 N 0.70172(12) 0.60571(7) 1.0664(2) 0.0441(6) Uani 1 1 d . . . . .
N2 N 0.34639(12) 0.58938(7) 0.84619(19) 0.0416(5) Uani 1 1 d . . . . .
C1 C 0.79121(16) 0.67467(9) 1.0007(2) 0.0434(7) Uani 1 1 d . . . . .
C2 C 0.71556(18) 0.67639(10) 0.9907(3) 0.0652(10) Uani 1 1 d . . . . .
H2A H 0.693806 0.701382 0.961624 0.078 Uiso 1 1 calc R U . . .
C3 C 0.67384(17) 0.64228(12) 1.0229(3) 0.0704(11) Uani 1 1 d . . . . .
H3A H 0.623763 0.644266 1.014405 0.084 Uiso 1 1 calc R U . . .
C4 C 0.77368(16) 0.60333(10) 1.0775(3) 0.0545(8) Uani 1 1 d . . . . .
H4A H 0.793980 0.578037 1.107374 0.065 Uiso 1 1 calc R U . . .
C5 C 0.81736(16) 0.63620(10) 1.0470(3) 0.0560(9) Uani 1 1 d . . . . .
H5A H 0.867152 0.633212 1.057285 0.067 Uiso 1 1 calc R U . . .
C6 C 0.65571(16) 0.56806(11) 1.1028(3) 0.0541(8) Uani 1 1 d . . . . .
H6A H 0.647063 0.571103 1.178495 0.065 Uiso 1 1 calc R U . . .
H6B H 0.682067 0.540639 1.091772 0.065 Uiso 1 1 calc R U . . .
C7 C 0.58406(16) 0.56519(10) 1.0468(2) 0.0479(7) Uani 1 1 d . . . . .
C8 C 0.58077(15) 0.54633(9) 0.9463(2) 0.0451(7) Uani 1 1 d . . . . .
C9 C 0.64475(18) 0.53288(11) 0.8911(3) 0.0555(8) Uani 1 1 d . . . . .
H9A H 0.689895 0.537604 0.922219 0.067 Uiso 1 1 calc R U . . .
C10 C 0.64125(19) 0.51359(13) 0.7954(3) 0.0656(9) Uani 1 1 d . . . . .
H10A H 0.683805 0.505384 0.760846 0.079 Uiso 1 1 calc R U . . .
C11 C 0.57392(19) 0.50569(13) 0.7471(3) 0.0678(10) Uani 1 1 d . . . . .
H11A H 0.571900 0.491364 0.681794 0.081 Uiso 1 1 calc R U . . .
C12 C 0.51199(17) 0.51881(11) 0.7951(2) 0.0532(8) Uani 1 1 d . . . . .
H12A H 0.467911 0.513788 0.761063 0.064 Uiso 1 1 calc R U . . .
C13 C 0.51187(16) 0.53991(9) 0.8953(2) 0.0424(7) Uani 1 1 d . . . . .
C14 C 0.44800(15) 0.55402(9) 0.9449(2) 0.0411(6) Uani 1 1 d . . . . .
C15 C 0.45183(16) 0.57568(10) 1.0440(2) 0.0478(7) Uani 1 1 d . . . . .
C16 C 0.38877(19) 0.59199(12) 1.0950(3) 0.0629(9) Uani 1 1 d . . . . .
H16A H 0.343483 0.588052 1.063620 0.075 Uiso 1 1 calc R U . . .
C17 C 0.3941(2) 0.61308(16) 1.1883(3) 0.0892(13) Uani 1 1 d . . . . .
H17A H 0.352020 0.623317 1.220943 0.107 Uiso 1 1 calc R U . . .
C18 C 0.4607(2) 0.62015(16) 1.2378(3) 0.0936(14) Uani 1 1 d . . . . .
H18A H 0.462769 0.636047 1.301032 0.112 Uiso 1 1 calc R U . . .
C19 C 0.5221(2) 0.60403(14) 1.1946(3) 0.0757(11) Uani 1 1 d . . . . .
H19A H 0.566030 0.607848 1.229935 0.091 Uiso 1 1 calc R U . . .
C20 C 0.52103(17) 0.58126(10) 1.0957(2) 0.0517(8) Uani 1 1 d . . . . .
C21 C 0.37500(15) 0.54755(9) 0.8938(2) 0.0442(7) Uani 1 1 d . . . . .
H21A H 0.378989 0.525215 0.838720 0.053 Uiso 1 1 calc R U . . .
H21B H 0.340899 0.536852 0.946601 0.053 Uiso 1 1 calc R U . . .
C22 C 0.38974(17) 0.61443(10) 0.7850(3) 0.0573(9) Uani 1 1 d . . . . .
H22A H 0.436935 0.604990 0.771527 0.069 Uiso 1 1 calc R U . . .
C23 C 0.36654(17) 0.65305(10) 0.7423(3) 0.0607(9) Uani 1 1 d . . . . .
H23A H 0.397506 0.669261 0.698757 0.073 Uiso 1 1 calc R U . . .
C24 C 0.29641(16) 0.66887(9) 0.7629(3) 0.0496(7) Uani 1 1 d . . . . .
C25 C 0.25200(19) 0.64019(13) 0.8217(4) 0.0762(12) Uani 1 1 d . . . . .
H25A H 0.203738 0.647762 0.833819 0.091 Uiso 1 1 calc R U . . .
C26 C 0.27810(18) 0.60180(12) 0.8610(3) 0.0667(10) Uani 1 1 d . . . . .
H26A H 0.247239 0.583503 0.899655 0.080 Uiso 1 1 calc R U . . .
S1 S 0.32693(4) 0.47203(3) 0.57930(7) 0.0558(2) Uani 1 1 d . . . . .
O5 O 0.30008(13) 0.42776(9) 0.5930(3) 0.0855(8) Uani 1 1 d . . . . .
O6 O 0.29054(12) 0.49506(9) 0.49495(18) 0.0714(7) Uani 1 1 d . . . . .
O7 O 0.33029(11) 0.49664(9) 0.67686(18) 0.0684(7) Uani 1 1 d . . . . .
C53 C 0.41813(15) 0.46605(10) 0.5348(2) 0.0466(7) Uani 1 1 d . . . . .
C54 C 0.46464(14) 0.50355(10) 0.5200(2) 0.0422(7) Uani 1 1 d . . . . .
C55 C 0.44223(16) 0.54703(10) 0.5439(2) 0.0501(7) Uani 1 1 d . . . . .
H55A H 0.395575 0.552006 0.569527 0.060 Uiso 1 1 calc R U . . .
C56 C 0.48789(18) 0.58158(12) 0.5298(3) 0.0611(9) Uani 1 1 d . . . . .
H56A H 0.472873 0.609936 0.548496 0.073 Uiso 1 1 d R U . . .
C57 C 0.44192(17) 0.42492(11) 0.5096(3) 0.0562(8) Uani 1 1 d . . . . .
H57A H 0.411384 0.400743 0.519693 0.067 Uiso 1 1 d R U . . .
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'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 89.03(14) 8_575 . ?
O1 Cu1 O2 168.17(9) 8_575 6_657 ?
O1 Cu1 O2 91.67(10) . 6_657 ?
O1 Cu1 O2 91.67(10) 8_575 3_566 ?
O1 Cu1 O2 168.17(9) . 3_566 ?
O2 Cu1 O2 85.26(13) 6_657 3_566 ?
O1 Cu1 O1W 89.23(12) 8_575 . ?
O1 Cu1 O1W 89.23(12) . . ?
O2 Cu1 O1W 102.59(13) 6_657 . ?
O2 Cu1 O1W 102.59(13) 3_566 . ?
C1 O1 Cu1 126.49(19) . . ?
Cu1 O1W H1W1 123.0(14) . . ?
C24 O2 Cu1 131.2(2) . 6_557 ?
C4 N1 C3 118.0(2) . . ?
C4 N1 C6 119.4(2) . . ?
C3 N1 C6 122.6(2) . . ?
C26 N2 C22 119.0(2) . . ?
C26 N2 C21 121.2(2) . . ?
C22 N2 C21 119.8(2) . . ?
O1 C1 C5 121.4(3) . . ?
O1 C1 C2 124.2(3) . . ?
C5 C1 C2 114.5(3) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
N1 C3 C2 122.5(3) . . ?
N1 C3 H3A 118.8 . . ?
C2 C3 H3A 118.8 . . ?
C5 C4 N1 121.9(3) . . ?
C5 C4 H4A 119.1 . . ?
N1 C4 H4A 119.1 . . ?
C4 C5 C1 122.4(3) . . ?
C4 C5 H5A 118.8 . . ?
C1 C5 H5A 118.8 . . ?
N1 C6 C7 113.5(2) . . ?
N1 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
N1 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C8 C7 C20 120.4(3) . . ?
C8 C7 C6 119.4(3) . . ?
C20 C7 C6 120.2(3) . . ?
C7 C8 C9 121.6(3) . . ?
C7 C8 C13 120.1(3) . . ?
C9 C8 C13 118.3(3) . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 122.2(3) . . ?
C11 C12 H12A 118.9 . . ?
C13 C12 H12A 118.9 . . ?
C14 C13 C12 122.5(3) . . ?
C14 C13 C8 120.2(3) . . ?
C12 C13 C8 117.3(3) . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 C21 121.4(3) . . ?
C15 C14 C21 118.9(3) . . ?
C14 C15 C16 121.4(3) . . ?
C14 C15 C20 119.9(3) . . ?
C16 C15 C20 118.7(3) . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C18 122.0(4) . . ?
C16 C17 H17A 119.0 . . ?
C18 C17 H17A 119.0 . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 121.1(4) . . ?
C18 C19 H19A 119.4 . . ?
C20 C19 H19A 119.4 . . ?
C7 C20 C19 122.7(3) . . ?
C7 C20 C15 119.6(3) . . ?
C19 C20 C15 117.7(3) . . ?
N2 C21 C14 112.1(2) . . ?
N2 C21 H21A 109.2 . . ?
C14 C21 H21A 109.2 . . ?
N2 C21 H21B 109.2 . . ?
C14 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N2 C22 C23 121.7(3) . . ?
N2 C22 H22A 119.1 . . ?
C23 C22 H22A 119.1 . . ?
C22 C23 C24 120.7(3) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
O2 C24 C23 124.1(3) . . ?
O2 C24 C25 120.8(3) . . ?
C23 C24 C25 115.1(3) . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25A 119.4 . . ?
C24 C25 H25A 119.4 . . ?
N2 C26 C25 122.0(3) . . ?
N2 C26 H26A 119.0 . . ?
C25 C26 H26A 119.0 . . ?
O6 S1 O5 112.32(18) . . ?
O6 S1 O7 113.68(16) . . ?
O5 S1 O7 113.19(18) . . ?
O6 S1 C53 104.89(15) . . ?
O5 S1 C53 105.55(15) . . ?
O7 S1 C53 106.30(13) . . ?
C57 C53 C54 120.1(3) . . ?
C57 C53 S1 118.2(2) . . ?
C54 C53 S1 121.7(2) . . ?
C55 C54 C54 119.2(3) . 5_666 ?
C55 C54 C53 122.3(3) . . ?
C54 C54 C53 118.5(3) 5_666 . ?
C56 C55 C54 120.6(3) . . ?
C56 C55 H55A 119.7 . . ?
C54 C55 H55A 119.7 . . ?
C55 C56 C57 120.8(3) . 5_666 ?
C55 C56 H56A 119.5 . . ?
C57 C56 H56A 119.6 5_666 . ?
C53 C57 C56 120.7(3) . 5_666 ?
C53 C57 H57A 119.5 . . ?
C56 C57 H57A 119.8 5_666 . ?
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
Cu1 O1 1.924(2) 8_575 ?
Cu1 O1 1.924(2) . ?
Cu1 O2 1.934(2) 6_657 ?
Cu1 O2 1.934(2) 3_566 ?
Cu1 O1W 2.335(4) . ?
O1 C1 1.281(3) . ?
O1W H1W1 0.820(10) . ?
O2 C24 1.289(3) . ?
N1 C4 1.334(4) . ?
N1 C3 1.336(4) . ?
N1 C6 1.491(4) . ?
N2 C26 1.325(4) . ?
N2 C22 1.343(4) . ?
N2 C21 1.494(3) . ?
C1 C5 1.387(4) . ?
C1 C2 1.399(4) . ?
C2 C3 1.347(4) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.334(4) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.498(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.389(4) . ?
C7 C20 1.400(5) . ?
C8 C9 1.427(4) . ?
C8 C13 1.435(4) . ?
C9 C10 1.339(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.401(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.350(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.413(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.398(4) . ?
C14 C15 1.411(4) . ?
C14 C21 1.503(4) . ?
C15 C16 1.415(5) . ?
C15 C20 1.440(4) . ?
C16 C17 1.340(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.392(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.346(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.423(5) . ?
C19 H19A 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.354(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.401(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.403(4) . ?
C25 C26 1.349(5) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
S1 O6 1.435(2) . ?
S1 O5 1.436(3) . ?
S1 O7 1.437(2) . ?
S1 C53 1.779(3) . ?
C53 C57 1.355(4) . ?
C53 C54 1.432(4) . ?
C54 C55 1.409(4) . ?
C54 C54 1.412(5) 5_666 ?
C55 C56 1.352(5) . ?
C55 H55A 0.9300 . ?
C56 C57 1.398(5) 5_666 ?
C56 H56A 0.9305 . ?
C57 H57A 0.9306 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C21 H21A O7 0.97 2.39 3.240(4) 146.4 . yes
C23 H23A O1 0.93 2.65 3.155(4) 114.7 6_557 yes
C23 H23A O1W 0.93 2.55 3.281(4) 136.0 6_557 yes
C26 H26A O5 0.93 2.61 3.376(5) 140.4 2_565 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 C5 157.7(3) . . . . ?
Cu1 O1 C1 C2 -21.7(4) . . . . ?
O1 C1 C2 C3 178.2(4) . . . . ?
C5 C1 C2 C3 -1.2(5) . . . . ?
C4 N1 C3 C2 -0.3(6) . . . . ?
C6 N1 C3 C2 179.5(4) . . . . ?
C1 C2 C3 N1 0.8(6) . . . . ?
C3 N1 C4 C5 0.3(5) . . . . ?
C6 N1 C4 C5 -179.5(3) . . . . ?
N1 C4 C5 C1 -0.9(6) . . . . ?
O1 C1 C5 C4 -178.2(3) . . . . ?
C2 C1 C5 C4 1.3(5) . . . . ?
C4 N1 C6 C7 -155.1(3) . . . . ?
C3 N1 C6 C7 25.2(5) . . . . ?
N1 C6 C7 C8 80.0(4) . . . . ?
N1 C6 C7 C20 -100.2(3) . . . . ?
C20 C7 C8 C9 175.0(3) . . . . ?
C6 C7 C8 C9 -5.3(4) . . . . ?
C20 C7 C8 C13 -5.1(4) . . . . ?
C6 C7 C8 C13 174.7(2) . . . . ?
C7 C8 C9 C10 178.1(3) . . . . ?
C13 C8 C9 C10 -1.9(4) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C9 C10 C11 C12 2.2(5) . . . . ?
C10 C11 C12 C13 -1.3(5) . . . . ?
C11 C12 C13 C14 179.3(3) . . . . ?
C11 C12 C13 C8 -1.2(4) . . . . ?
C7 C8 C13 C14 2.3(4) . . . . ?
C9 C8 C13 C14 -177.8(3) . . . . ?
C7 C8 C13 C12 -177.3(3) . . . . ?
C9 C8 C13 C12 2.7(4) . . . . ?
C12 C13 C14 C15 -178.7(3) . . . . ?
C8 C13 C14 C15 1.7(4) . . . . ?
C12 C13 C14 C21 -0.1(4) . . . . ?
C8 C13 C14 C21 -179.7(2) . . . . ?
C13 C14 C15 C16 177.6(3) . . . . ?
C21 C14 C15 C16 -1.1(4) . . . . ?
C13 C14 C15 C20 -2.9(4) . . . . ?
C21 C14 C15 C20 178.5(2) . . . . ?
C14 C15 C16 C17 -178.9(3) . . . . ?
C20 C15 C16 C17 1.5(5) . . . . ?
C15 C16 C17 C18 0.6(7) . . . . ?
C16 C17 C18 C19 -2.8(7) . . . . ?
C17 C18 C19 C20 2.8(7) . . . . ?
C8 C7 C20 C19 -174.8(3) . . . . ?
C6 C7 C20 C19 5.4(5) . . . . ?
C8 C7 C20 C15 3.9(4) . . . . ?
C6 C7 C20 C15 -175.9(3) . . . . ?
C18 C19 C20 C7 178.1(4) . . . . ?
C18 C19 C20 C15 -0.6(6) . . . . ?
C14 C15 C20 C7 0.1(4) . . . . ?
C16 C15 C20 C7 179.7(3) . . . . ?
C14 C15 C20 C19 178.9(3) . . . . ?
C16 C15 C20 C19 -1.5(4) . . . . ?
C26 N2 C21 C14 -134.6(3) . . . . ?
C22 N2 C21 C14 47.2(4) . . . . ?
C13 C14 C21 N2 -103.1(3) . . . . ?
C15 C14 C21 N2 75.6(3) . . . . ?
C26 N2 C22 C23 3.2(5) . . . . ?
C21 N2 C22 C23 -178.5(3) . . . . ?
N2 C22 C23 C24 1.6(6) . . . . ?
Cu1 O2 C24 C23 8.2(5) 6_557 . . . ?
Cu1 O2 C24 C25 -171.2(3) 6_557 . . . ?
C22 C23 C24 O2 175.3(3) . . . . ?
C22 C23 C24 C25 -5.3(5) . . . . ?
O2 C24 C25 C26 -176.0(4) . . . . ?
C23 C24 C25 C26 4.5(6) . . . . ?
C22 N2 C26 C25 -4.0(6) . . . . ?
C21 N2 C26 C25 177.7(4) . . . . ?
C24 C25 C26 N2 0.0(7) . . . . ?
O6 S1 C53 C57 -110.6(3) . . . . ?
O5 S1 C53 C57 8.2(3) . . . . ?
O7 S1 C53 C57 128.7(3) . . . . ?
O6 S1 C53 C54 65.9(3) . . . . ?
O5 S1 C53 C54 -175.3(2) . . . . ?
O7 S1 C53 C54 -54.8(3) . . . . ?
C57 C53 C54 C55 179.3(3) . . . . ?
S1 C53 C54 C55 2.8(4) . . . . ?
C57 C53 C54 C54 -0.8(5) . . . 5_666 ?
S1 C53 C54 C54 -177.2(3) . . . 5_666 ?
C54 C54 C55 C56 -0.6(5) 5_666 . . . ?
C53 C54 C55 C56 179.3(3) . . . . ?
C54 C55 C56 C57 0.6(5) . . . 5_666 ?
C54 C53 C57 C56 0.9(5) . . . 5_666 ?
S1 C53 C57 C56 177.4(3) . . . 5_666 ?
