#------------------------------------------------------------------------------
#$Date: 2023-09-28 01:45:16 +0300 (Thu, 28 Sep 2023) $
#$Revision: 286562 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714035.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_7714035
loop_
_publ_author_name
'Cherkasova, Anna V.'
'Cherkasov, Anton Vladimirovich'
'Martyanov, Konstantin A.'
'Bogomyakov, Artem'
'Khrustalev, Victor N.'
'Kissel, Alexander'
'Kozhanov, Konstantin'
'Kuropatov, Viacheslav'
'Cherkasov, Vladimir Kuz'mich'
_publ_section_title
;
 A self-assembling of a metal-organic cage-like structure bearing cofacial
 redox-active bis-(o-semiquinone) copper(II) units
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02855K
_journal_year                    2023
_chemical_formula_moiety         'C80 H114 Cu2 O15'
_chemical_formula_sum            'C80 H114 Cu2 O15'
_chemical_formula_weight         1442.79
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-02 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                112.212(2)
_cell_angle_beta                 100.457(2)
_cell_angle_gamma                110.623(2)
_cell_formula_units_Z            1
_cell_length_a                   11.2133(5)
_cell_length_b                   14.5574(7)
_cell_length_c                   14.7287(7)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.52
_cell_volume                     1941.00(17)
_computing_cell_refinement       'Saint 8.37a'
_computing_data_collection       APEX3
_computing_data_reduction        'Saint 8.37a'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0867
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22303
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.055
_diffrn_reflns_theta_max         25.055
_diffrn_reflns_theta_min         2.083
_diffrn_source                   'microfocus source'
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6868
_refine_ls_number_restraints     438
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0710P)²+4.2580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4408
_reflns_number_total             6868
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02855k2.cif
_cod_data_source_block           cusqoph2
_cod_original_cell_volume        1941.00(16)
_cod_database_code               7714035
_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.
;
_shelx_estimated_absorpt_t_min   0.853
_shelx_estimated_absorpt_t_max   0.942
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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 0.35857(5) 0.17725(5) 0.33077(5) 0.0333(2) Uani 1 1 d . U . . .
O1 O 0.4104(3) 0.2259(3) 0.2319(2) 0.0302(8) Uani 1 1 d . . . . .
O2 O 0.1795(3) 0.1539(3) 0.2565(2) 0.0267(7) Uani 1 1 d . . . . .
O3 O 0.2189(3) 0.3212(2) -0.0158(2) 0.0254(7) Uani 1 1 d . . . . .
O4 O 0.2179(3) 0.6573(2) 0.2222(2) 0.0273(7) Uani 1 1 d . . . . .
O5 O 0.4558(3) 0.7669(3) 0.5790(2) 0.0273(7) Uani 1 1 d . . . . .
O6 O 0.6849(3) 0.8396(2) 0.5530(2) 0.0246(7) Uani 1 1 d . . . . .
O7 O 0.3193(3) -0.0147(3) 0.2376(2) 0.0347(7) Uani 1 1 d D U . . .
C1 C 0.3154(4) 0.2356(3) 0.1790(3) 0.0201(9) Uani 1 1 d . . . . .
C2 C 0.1838(4) 0.1927(3) 0.1913(3) 0.0182(9) Uani 1 1 d . . . . .
C3 C 0.0685(4) 0.1947(3) 0.1330(3) 0.0192(9) Uani 1 1 d . . . . .
C4 C 0.0929(4) 0.2411(4) 0.0695(3) 0.0221(10) Uani 1 1 d . . . . .
H4A H 0.019478 0.244343 0.029317 0.026 Uiso 1 1 calc R U . . .
C5 C 0.2217(4) 0.2848(3) 0.0598(3) 0.0217(10) Uani 1 1 d . . . . .
C6 C 0.3372(4) 0.2873(3) 0.1126(3) 0.0193(9) Uani 1 1 d . . . . .
C7 C -0.0725(4) 0.1452(4) 0.1410(3) 0.0262(10) Uani 1 1 d . . . . .
C8 C -0.1761(5) 0.1605(5) 0.0733(4) 0.0445(14) Uani 1 1 d . . . . .
H8A H -0.183646 0.124211 -0.000208 0.067 Uiso 1 1 calc R U . . .
H8B H -0.145931 0.240500 0.098088 0.067 Uiso 1 1 calc R U . . .
H8C H -0.265501 0.126561 0.078374 0.067 Uiso 1 1 calc R U . . .
C9 C -0.1233(5) 0.0205(4) 0.1025(4) 0.0352(12) Uani 1 1 d . . . . .
H9A H -0.132292 -0.016631 0.028772 0.053 Uiso 1 1 calc R U . . .
H9B H -0.212532 -0.011333 0.108569 0.053 Uiso 1 1 calc R U . . .
H9C H -0.057894 0.009227 0.145469 0.053 Uiso 1 1 calc R U . . .
C10 C -0.0628(5) 0.2032(4) 0.2554(4) 0.0356(12) Uani 1 1 d . . . . .
H10A H -0.000853 0.190287 0.299572 0.053 Uiso 1 1 calc R U . . .
H10B H -0.153737 0.172485 0.259039 0.053 Uiso 1 1 calc R U . . .
H10C H -0.027477 0.283715 0.280553 0.053 Uiso 1 1 calc R U . . .
C11 C 0.4801(4) 0.3353(4) 0.1070(3) 0.0266(10) Uani 1 1 d . . . . .
C12 C 0.4946(5) 0.4038(5) 0.0481(4) 0.0437(14) Uani 1 1 d . . . . .
H12A H 0.430107 0.355566 -0.024893 0.066 Uiso 1 1 calc R U . . .
H12B H 0.588196 0.433425 0.048778 0.066 Uiso 1 1 calc R U . . .
H12C H 0.474916 0.465887 0.082692 0.066 Uiso 1 1 calc R U . . .
C13 C 0.5873(5) 0.4178(5) 0.2189(4) 0.0484(15) Uani 1 1 d . . . . .
H13A H 0.588927 0.377950 0.259525 0.073 Uiso 1 1 calc R U . . .
H13B H 0.563590 0.477384 0.253527 0.073 Uiso 1 1 calc R U . . .
H13C H 0.677713 0.450577 0.214937 0.073 Uiso 1 1 calc R U . . .
C14 C 0.5112(5) 0.2402(5) 0.0520(4) 0.0443(13) Uani 1 1 d . . . . .
H14A H 0.506503 0.197617 0.090436 0.066 Uiso 1 1 calc R U . . .
H14B H 0.603230 0.270559 0.049969 0.066 Uiso 1 1 calc R U . . .
H14C H 0.444153 0.190812 -0.020002 0.066 Uiso 1 1 calc R U . . .
C15 C 0.1987(4) 0.4140(4) 0.0062(3) 0.0221(10) Uani 1 1 d . . . . .
C16 C 0.1540(4) 0.4293(4) -0.0787(3) 0.0249(10) Uani 1 1 d . . . . .
H16A H 0.134108 0.375310 -0.148294 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1387(4) 0.5241(4) -0.0607(3) 0.0269(10) Uani 1 1 d . . . . .
H17A H 0.109625 0.535461 -0.118536 0.032 Uiso 1 1 calc R U . . .
C18 C 0.1651(4) 0.6028(4) 0.0400(4) 0.0277(11) Uani 1 1 d . . . . .
H18A H 0.155079 0.668063 0.052013 0.033 Uiso 1 1 calc R U . . .
C19 C 0.2066(4) 0.5837(4) 0.1230(3) 0.0238(10) Uani 1 1 d . . . . .
C20 C 0.2253(4) 0.4920(4) 0.1083(3) 0.0216(10) Uani 1 1 d . . . . .
H20A H 0.255800 0.481563 0.166482 0.026 Uiso 1 1 calc R U . . .
C21 C 0.4461(4) 0.7546(3) 0.4861(3) 0.0209(10) Uani 1 1 d . . . . .
C22 C 0.5767(4) 0.7965(3) 0.4719(3) 0.0222(10) Uani 1 1 d . . . . .
C23 C 0.5838(4) 0.7886(4) 0.3727(3) 0.0245(10) Uani 1 1 d . . . . .
C24 C 0.4588(5) 0.7377(4) 0.2942(4) 0.0278(11) Uani 1 1 d . . . . .
H24A H 0.456823 0.728823 0.226536 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3337(4) 0.6979(4) 0.3083(3) 0.0237(10) Uani 1 1 d . . . . .
C26 C 0.3185(4) 0.7048(3) 0.4017(3) 0.0224(10) Uani 1 1 d . . . . .
C27 C 0.7197(5) 0.8385(4) 0.3600(4) 0.0360(12) Uani 1 1 d . . . . .
C28 C 0.8076(5) 0.7839(5) 0.3850(5) 0.0536(16) Uani 1 1 d . . . . .
H28A H 0.826051 0.798438 0.458035 0.080 Uiso 1 1 calc R U . . .
H28B H 0.894202 0.815612 0.375397 0.080 Uiso 1 1 calc R U . . .
H28C H 0.758297 0.702997 0.337505 0.080 Uiso 1 1 calc R U . . .
C29 C 0.6989(5) 0.8194(6) 0.2470(4) 0.0582(18) Uani 1 1 d . . . . .
H29A H 0.643582 0.853865 0.229636 0.087 Uiso 1 1 calc R U . . .
H29B H 0.651800 0.738887 0.197854 0.087 Uiso 1 1 calc R U . . .
H29C H 0.788001 0.853278 0.241554 0.087 Uiso 1 1 calc R U . . .
C30 C 0.7968(5) 0.9649(4) 0.4345(4) 0.0408(13) Uani 1 1 d . . . . .
H30A H 0.813121 0.979329 0.507374 0.061 Uiso 1 1 calc R U . . .
H30B H 0.742030 0.999957 0.417578 0.061 Uiso 1 1 calc R U . . .
H30C H 0.884503 0.996370 0.426256 0.061 Uiso 1 1 calc R U . . .
C31 C 0.1774(4) 0.6608(4) 0.4122(4) 0.0307(11) Uani 1 1 d . . . . .
C32 C 0.0980(5) 0.7173(5) 0.3811(5) 0.0477(14) Uani 1 1 d . . . . .
H32A H 0.146344 0.797794 0.430378 0.072 Uiso 1 1 calc R U . . .
H32B H 0.006368 0.685382 0.383479 0.072 Uiso 1 1 calc R U . . .
H32C H 0.090137 0.704937 0.309679 0.072 Uiso 1 1 calc R U . . .
C33 C 0.0950(5) 0.5332(4) 0.3339(4) 0.0421(13) Uani 1 1 d . . . . .
H33A H 0.141140 0.494122 0.354232 0.063 Uiso 1 1 calc R U . . .
H33B H 0.089438 0.520193 0.262570 0.063 Uiso 1 1 calc R U . . .
H33C H 0.002597 0.504818 0.335525 0.063 Uiso 1 1 calc R U . . .
C34 C 0.1808(5) 0.6739(6) 0.5188(4) 0.0611(19) Uani 1 1 d . . . . .
H34A H 0.222695 0.630834 0.535896 0.092 Uiso 1 1 calc R U . . .
H34B H 0.087341 0.646218 0.518495 0.092 Uiso 1 1 calc R U . . .
H34C H 0.234633 0.753095 0.571619 0.092 Uiso 1 1 calc R U . . .
C35 C 0.4404(5) -0.0274(4) 0.2378(4) 0.0419(13) Uani 1 1 d D . . . .
H35A H 0.414889 -0.107615 0.196673 0.050 Uiso 1 1 calc R U . . .
H35B H 0.498557 0.000242 0.310923 0.050 Uiso 1 1 calc R U . . .
C36 C 0.5184(5) 0.0361(5) 0.1914(4) 0.0451(14) Uani 1 1 d D . . . .
H36A H 0.595948 0.020799 0.185951 0.068 Uiso 1 1 calc R U . . .
H36B H 0.552293 0.116432 0.236533 0.068 Uiso 1 1 calc R U . . .
H36C H 0.458495 0.013052 0.121171 0.068 Uiso 1 1 calc R U . . .
C37 C 0.2346(4) -0.0858(4) 0.2701(4) 0.0368(12) Uani 1 1 d D . . . .
H37A H 0.278696 -0.057322 0.346389 0.044 Uiso 1 1 calc R U . . .
H37B H 0.224080 -0.162247 0.231960 0.044 Uiso 1 1 calc R U . . .
C38 C 0.0977(4) -0.0896(4) 0.2485(4) 0.0334(12) Uani 1 1 d D . . . .
H38A H 0.039588 -0.141815 0.267608 0.050 Uiso 1 1 calc R U . . .
H38B H 0.055708 -0.114815 0.173504 0.050 Uiso 1 1 calc R U . . .
H38C H 0.107648 -0.014785 0.290211 0.050 Uiso 1 1 calc R U . . .
O1S O 0.4299(8) 0.4039(7) 0.4658(9) 0.083(3) Uani 0.5 1 d D U P A -1
C1S C 0.3285(11) 0.4406(11) 0.4577(12) 0.072(3) Uani 0.5 1 d D U P A -1
H1SA H 0.285035 0.420942 0.383704 0.087 Uiso 0.5 1 calc R U P A -1
H1SB H 0.371006 0.522943 0.501323 0.087 Uiso 0.5 1 calc R U P A -1
C2S C 0.2245(12) 0.3861(10) 0.4943(10) 0.063(2) Uani 0.5 1 d D U P A -1
H2SA H 0.154753 0.411707 0.489791 0.095 Uiso 0.5 1 calc R U P A -1
H2SB H 0.268267 0.405721 0.567449 0.095 Uiso 0.5 1 calc R U P A -1
H2SC H 0.181575 0.304780 0.449900 0.095 Uiso 0.5 1 calc R U P A -1
C3S C 0.5542(10) 0.4836(10) 0.4705(8) 0.072(3) Uani 0.5 1 d D U P A -1
H3SA H 0.536889 0.528396 0.438196 0.087 Uiso 0.5 1 calc R U P A -1
H3SB H 0.605277 0.447059 0.436487 0.087 Uiso 0.5 1 calc R U P A -1
C4S C 0.6262(13) 0.5521(11) 0.5860(8) 0.063(2) Uani 0.5 1 d D U P A -1
H4SA H 0.716136 0.610989 0.601829 0.095 Uiso 0.5 1 calc R U P A -1
H4SB H 0.637744 0.504464 0.615608 0.095 Uiso 0.5 1 calc R U P A -1
H4SC H 0.572379 0.586349 0.616996 0.095 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
O5 Cu1 O1 95.12(12) 2_666 . ?
O5 Cu1 O6 83.11(12) 2_666 2_666 ?
O1 Cu1 O6 168.19(13) . 2_666 ?
O5 Cu1 O2 167.83(13) 2_666 . ?
O1 Cu1 O2 83.19(12) . . ?
O6 Cu1 O2 96.06(12) 2_666 . ?
O5 Cu1 O7 94.72(11) 2_666 . ?
O1 Cu1 O7 98.50(12) . . ?
O6 Cu1 O7 93.29(11) 2_666 . ?
O2 Cu1 O7 97.45(11) . . ?
C1 O1 Cu1 112.1(3) . . ?
C2 O2 Cu1 112.1(3) . . ?
C15 O3 C5 117.2(3) . . ?
C25 O4 C19 118.3(3) . . ?
C21 O5 Cu1 113.0(3) . 2_666 ?
C22 O6 Cu1 112.3(3) . 2_666 ?
C37 O7 C35 111.4(4) . . ?
C37 O7 Cu1 112.4(3) . . ?
C35 O7 Cu1 114.9(3) . . ?
O1 C1 C6 122.4(4) . . ?
O1 C1 C2 115.8(4) . . ?
C6 C1 C2 121.8(4) . . ?
O2 C2 C3 123.4(4) . . ?
O2 C2 C1 115.8(4) . . ?
C3 C2 C1 120.9(4) . . ?
C4 C3 C2 115.1(4) . . ?
C4 C3 C7 123.2(4) . . ?
C2 C3 C7 121.7(4) . . ?
C3 C4 C5 123.7(4) . . ?
C3 C4 H4A 118.2 . . ?
C5 C4 H4A 118.2 . . ?
C6 C5 O3 121.6(4) . . ?
C6 C5 C4 125.3(4) . . ?
O3 C5 C4 112.9(4) . . ?
C5 C6 C1 113.1(4) . . ?
C5 C6 C11 127.7(4) . . ?
C1 C6 C11 119.2(4) . . ?
C9 C7 C8 108.4(4) . . ?
C9 C7 C10 109.7(4) . . ?
C8 C7 C10 108.2(4) . . ?
C9 C7 C3 109.1(4) . . ?
C8 C7 C3 111.2(4) . . ?
C10 C7 C3 110.3(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C6 109.2(4) . . ?
C14 C11 C13 111.0(4) . . ?
C6 C11 C13 109.6(4) . . ?
C14 C11 C12 108.3(4) . . ?
C6 C11 C12 113.6(4) . . ?
C13 C11 C12 105.1(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 C16 116.6(4) . . ?
O3 C15 C20 122.7(4) . . ?
C16 C15 C20 120.6(4) . . ?
C17 C16 C15 119.2(4) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 C18 121.2(4) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C17 C18 C19 118.3(4) . . ?
C17 C18 H18A 120.9 . . ?
C19 C18 H18A 120.9 . . ?
C20 C19 C18 122.1(4) . . ?
C20 C19 O4 120.3(4) . . ?
C18 C19 O4 117.4(4) . . ?
C19 C20 C15 118.7(4) . . ?
C19 C20 H20A 120.7 . . ?
C15 C20 H20A 120.7 . . ?
O5 C21 C26 123.8(4) . . ?
O5 C21 C22 114.9(4) . . ?
C26 C21 C22 121.3(4) . . ?
O6 C22 C23 122.1(4) . . ?
O6 C22 C21 116.0(4) . . ?
C23 C22 C21 121.9(4) . . ?
C24 C23 C22 114.3(4) . . ?
C24 C23 C27 124.0(4) . . ?
C22 C23 C27 121.7(4) . . ?
C23 C24 C25 123.6(4) . . ?
C23 C24 H24A 118.2 . . ?
C25 C24 H24A 118.2 . . ?
C26 C25 O4 118.8(4) . . ?
C26 C25 C24 125.5(4) . . ?
O4 C25 C24 115.4(4) . . ?
C25 C26 C21 113.4(4) . . ?
C25 C26 C31 122.8(4) . . ?
C21 C26 C31 123.8(4) . . ?
C23 C27 C30 110.0(4) . . ?
C23 C27 C29 111.4(4) . . ?
C30 C27 C29 107.9(4) . . ?
C23 C27 C28 110.1(4) . . ?
C30 C27 C28 109.4(4) . . ?
C29 C27 C28 108.1(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C32 109.0(4) . . ?
C34 C31 C26 115.4(4) . . ?
C32 C31 C26 110.0(4) . . ?
C34 C31 C33 106.3(4) . . ?
C32 C31 C33 107.6(4) . . ?
C26 C31 C33 108.3(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O7 C35 C36 110.6(4) . . ?
O7 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
O7 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 C38 110.6(4) . . ?
O7 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
O7 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C1S O1S C3S 109.7(10) . . ?
O1S C1S C2S 108.9(10) . . ?
O1S C1S H1SA 109.9 . . ?
C2S C1S H1SA 109.9 . . ?
O1S C1S H1SB 109.9 . . ?
C2S C1S H1SB 109.9 . . ?
H1SA C1S H1SB 108.3 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1S C3S C4S 100.0(9) . . ?
O1S C3S H3SA 111.8 . . ?
C4S C3S H3SA 111.8 . . ?
O1S C3S H3SB 111.8 . . ?
C4S C3S H3SB 111.8 . . ?
H3SA C3S H3SB 109.5 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
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 O5 1.936(3) 2_666 ?
Cu1 O1 1.938(3) . ?
Cu1 O6 1.940(3) 2_666 ?
Cu1 O2 1.946(3) . ?
Cu1 O7 2.429(4) . ?
O1 C1 1.285(5) . ?
O2 C2 1.284(5) . ?
O3 C15 1.375(5) . ?
O3 C5 1.403(5) . ?
O4 C25 1.392(5) . ?
O4 C19 1.397(5) . ?
O5 C21 1.289(5) . ?
O6 C22 1.290(5) . ?
O7 C37 1.432(4) . ?
O7 C35 1.433(4) . ?
C1 C6 1.447(6) . ?
C1 C2 1.461(6) . ?
C2 C3 1.432(6) . ?
C3 C4 1.358(6) . ?
C3 C7 1.536(6) . ?
C4 C5 1.417(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.365(6) . ?
C6 C11 1.538(6) . ?
C7 C9 1.522(6) . ?
C7 C8 1.525(6) . ?
C7 C10 1.535(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.514(7) . ?
C11 C13 1.540(6) . ?
C11 C12 1.537(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.388(6) . ?
C15 C20 1.396(6) . ?
C16 C17 1.382(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.385(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.389(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.367(6) . ?
C20 H20A 0.9500 . ?
C21 C26 1.436(6) . ?
C21 C22 1.463(6) . ?
C22 C23 1.440(6) . ?
C23 C24 1.372(6) . ?
C23 C27 1.520(6) . ?
C24 C25 1.404(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.386(6) . ?
C26 C31 1.545(6) . ?
C27 C30 1.532(7) . ?
C27 C29 1.538(7) . ?
C27 C28 1.542(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.501(7) . ?
C31 C32 1.526(7) . ?
C31 C33 1.556(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.488(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.486(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O1S C1S 1.422(5) . ?
O1S C3S 1.434(5) . ?
C1S C2S 1.476(6) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S C4S 1.480(6) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
