#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/73/2017332.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_2017332
loop_
_publ_author_name
'Ho, Douglas M.'
'Berardini, Michael E.'
'Arvanitis, Georgia M.'
_publ_section_title
;
 (+ac,{-}ac)-trans-Bis(hinokitiolato)copper(II)
 and its chloroform disolvate
;
_journal_coeditor_code           FN3033
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m391
_journal_page_last               m394
_journal_paper_doi               10.1107/S0108270109034647
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C10 H11 O2)2] , 2C H Cl3'
_chemical_formula_moiety         'C20 H22 Cu O4 , 2C H Cl3'
_chemical_formula_structural     '[Cu (C10 H11 O2)2] , 2C H Cl3'
_chemical_formula_sum            'C22 H24 Cl6 Cu O4'
_chemical_formula_weight         628.65
_chemical_name_common            dmh099
_chemical_name_systematic
;
(+ac,-ac)-trans-bis(3-isopropyl-7-oxocyclohepta-
1,3,5-trienolato)copper(II) chloroform disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                95.730(2)
_cell_angle_beta                 91.884(2)
_cell_angle_gamma                100.878(3)
_cell_formula_units_Z            2
_cell_length_a                   6.1893(2)
_cell_length_b                   8.4581(3)
_cell_length_c                   25.7989(10)
_cell_measurement_reflns_used    21329
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      1.59
_cell_volume                     1317.82(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO-SMN (Otwinowski & Minor, 1997), SHELXTL (Sheldrick, 2008)
and
PLATON (Spek, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'ω scans; 1200 0.5° rotations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            21329
_diffrn_reflns_theta_full        24.93
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_T_max  0.9643
_exptl_absorpt_correction_T_min  0.7342
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            grey-green
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.621
_refine_ls_extinction_coef       0.0050(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0496
_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)+(0.0574P)²+1.8234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                3392
_reflns_number_total             4574
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fn3033.cif
_cod_data_source_block           V
_cod_database_code               2017332
_cod_database_fobs_code          2017332
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.5000 0.5000 1.0000 0.0366(2) Uani d S 1 . .
O O1 0.6415(5) 0.4882(3) 0.93554(11) 0.0380(7) Uani d . 1 . .
O O2 0.6893(5) 0.3606(4) 1.02021(11) 0.0402(7) Uani d . 1 . .
C C1 0.7920(7) 0.3990(5) 0.93523(16) 0.0324(9) Uani d . 1 . .
C C2 0.9035(7) 0.3768(5) 0.88963(16) 0.0354(10) Uani d . 1 . .
H H2 0.8585 0.4313 0.8619 0.042 Uiso calc R 1 . .
C C3 1.0678(7) 0.2900(5) 0.87710(17) 0.0355(10) Uani d . 1 . .
C C4 1.1711(7) 0.2048(5) 0.91088(18) 0.0405(10) Uani d . 1 . .
H H4 1.2839 0.1543 0.8967 0.049 Uiso calc R 1 . .
C C5 1.1301(7) 0.1845(5) 0.96221(17) 0.0394(10) Uani d . 1 . .
H H5 1.2236 0.1244 0.9783 0.047 Uiso calc R 1 . .
C C6 0.9775(7) 0.2360(5) 0.99456(17) 0.0369(10) Uani d . 1 . .
H H6 0.9799 0.2041 1.0288 0.044 Uiso calc R 1 . .
C C7 0.8200(7) 0.3285(5) 0.98366(16) 0.0344(10) Uani d . 1 . .
C C8 1.1288(7) 0.2866(6) 0.82041(18) 0.0439(11) Uani d . 1 . .
H H8 1.1269 0.3963 0.8094 0.053 Uiso calc R 1 . .
C C9 1.3540(8) 0.2478(7) 0.8096(2) 0.0594(14) Uani d . 1 . .
H H9A 1.4669 0.3229 0.8321 0.089 Uiso calc R 1 . .
H H9B 1.3841 0.2592 0.7729 0.089 Uiso calc R 1 . .
H H9C 1.3562 0.1365 0.8167 0.089 Uiso calc R 1 . .
C C10 0.9511(8) 0.1653(7) 0.78681(19) 0.0605(15) Uani d . 1 . .
H H10A 0.8084 0.1983 0.7906 0.091 Uiso calc R 1 . .
H H10B 0.9427 0.0573 0.7982 0.091 Uiso calc R 1 . .
H H10C 0.9884 0.1629 0.7502 0.091 Uiso calc R 1 . .
Cu Cu2 0.5000 0.0000 0.5000 0.0359(2) Uani d S 1 . .
O O3 0.3278(5) -0.0286(3) 0.43581(11) 0.0366(7) Uani d . 1 . .
O O4 0.3209(5) 0.1517(3) 0.52118(11) 0.0386(7) Uani d . 1 . .
C C11 0.1800(7) 0.0614(5) 0.43630(16) 0.0322(9) Uani d . 1 . .
C C12 0.0447(6) 0.0544(5) 0.39081(16) 0.0330(9) Uani d . 1 . .
H H12 0.0738 -0.0200 0.3630 0.040 Uiso calc R 1 . .
C C13 -0.1226(7) 0.1348(5) 0.37877(16) 0.0325(9) Uani d . 1 . .
C C14 -0.2106(7) 0.2418(5) 0.41280(17) 0.0370(10) Uani d . 1 . .
H H14 -0.3288 0.2839 0.3986 0.044 Uiso calc R 1 . .
C C15 -0.1475(7) 0.2947(5) 0.46472(17) 0.0372(10) Uani d . 1 . .
H H15 -0.2339 0.3646 0.4813 0.045 Uiso calc R 1 . .
C C16 0.0214(7) 0.2624(5) 0.49662(16) 0.0343(9) Uani d . 1 . .
H H16 0.0353 0.3160 0.5311 0.041 Uiso calc R 1 . .
C C17 0.1731(7) 0.1626(5) 0.48525(16) 0.0326(9) Uani d . 1 . .
C C18 -0.2114(7) 0.1031(5) 0.32202(16) 0.0386(10) Uani d . 1 . .
H H18 -0.1984 -0.0098 0.3089 0.046 Uiso calc R 1 . .
C C19 -0.4502(8) 0.1179(6) 0.31303(19) 0.0509(12) Uani d . 1 . .
H H19A -0.5421 0.0530 0.3364 0.076 Uiso calc R 1 . .
H H19B -0.4994 0.0786 0.2767 0.076 Uiso calc R 1 . .
H H19C -0.4633 0.2316 0.3201 0.076 Uiso calc R 1 . .
C C20 -0.0622(8) 0.2197(7) 0.28999(19) 0.0553(13) Uani d . 1 . .
H H20A -0.1045 0.1915 0.2528 0.083 Uiso calc R 1 . .
H H20B 0.0918 0.2106 0.2963 0.083 Uiso calc R 1 . .
H H20C -0.0791 0.3311 0.3005 0.083 Uiso calc R 1 . .
C C21 0.4770(8) 0.7511(6) 0.87323(19) 0.0459(11) Uani d . 1 . .
H H21 0.4722 0.6606 0.8956 0.055 Uiso calc R 1 . .
Cl Cl1 0.6028(3) 0.7017(2) 0.81496(6) 0.0792(5) Uani d . 1 . .
Cl Cl2 0.2062(2) 0.77513(16) 0.85920(5) 0.0561(4) Uani d . 1 . .
Cl Cl3 0.6298(3) 0.92920(18) 0.90753(7) 0.0751(5) Uani d . 1 . .
C C22 0.5322(7) 0.3384(5) 0.62680(18) 0.0401(10) Uani d . 1 . .
H H22 0.5147 0.2326 0.6045 0.048 Uiso calc R 1 . .
Cl Cl4 0.7011(2) 0.33140(18) 0.68236(5) 0.0642(4) Uani d . 1 . .
Cl Cl5 0.6540(2) 0.49373(15) 0.59055(5) 0.0574(4) Uani d . 1 . .
Cl Cl6 0.2701(2) 0.36734(16) 0.64548(5) 0.0563(4) Uani d . 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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Cu1 O2 2_667 . 180.00(16) ?
O2 Cu1 O1 2_667 . 95.56(12) ?
O2 Cu1 O1 . . 84.44(12) ?
O2 Cu1 O1 2_667 2_667 84.44(12) ?
O2 Cu1 O1 . 2_667 95.56(12) ?
O1 Cu1 O1 . 2_667 180.000(2) ?
C1 O1 Cu1 . . 113.0(2) ?
C7 O2 Cu1 . . 112.3(3) ?
O1 C1 C2 . . 118.6(4) ?
O1 C1 C7 . . 114.5(4) ?
C2 C1 C7 . . 126.9(4) ?
C3 C2 C1 . . 132.3(4) ?
C3 C2 H2 . . 113.9 ?
C1 C2 H2 . . 113.9 ?
C2 C3 C4 . . 126.0(4) ?
C2 C3 C8 . . 114.6(4) ?
C4 C3 C8 . . 119.3(4) ?
C5 C4 C3 . . 128.3(4) ?
C5 C4 H4 . . 115.9 ?
C3 C4 H4 . . 115.9 ?
C4 C5 C6 . . 131.6(4) ?
C4 C5 H5 . . 114.2 ?
C6 C5 H5 . . 114.2 ?
C5 C6 C7 . . 128.8(4) ?
C5 C6 H6 . . 115.6 ?
C7 C6 H6 . . 115.6 ?
O2 C7 C6 . . 118.2(4) ?
O2 C7 C1 . . 115.8(4) ?
C6 C7 C1 . . 126.0(4) ?
C9 C8 C3 . . 115.6(4) ?
C9 C8 C10 . . 109.6(4) ?
C3 C8 C10 . . 108.9(4) ?
C9 C8 H8 . . 107.5 ?
C3 C8 H8 . . 107.5 ?
C10 C8 H8 . . 107.5 ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C8 C10 H10A . . 109.5 ?
C8 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C8 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
O4 Cu2 O4 2_656 . 180.00(17) ?
O4 Cu2 O3 2_656 . 95.64(12) ?
O4 Cu2 O3 . . 84.36(12) ?
O4 Cu2 O3 2_656 2_656 84.36(12) ?
O4 Cu2 O3 . 2_656 95.64(12) ?
O3 Cu2 O3 . 2_656 180.0000(10) ?
C11 O3 Cu2 . . 112.8(2) ?
C17 O4 Cu2 . . 112.9(3) ?
O3 C11 C12 . . 118.5(4) ?
O3 C11 C17 . . 115.1(3) ?
C12 C11 C17 . . 126.5(4) ?
C13 C12 C11 . . 132.4(4) ?
C13 C12 H12 . . 113.8 ?
C11 C12 H12 . . 113.8 ?
C12 C13 C14 . . 126.4(4) ?
C12 C13 C18 . . 115.0(4) ?
C14 C13 C18 . . 118.6(4) ?
C15 C14 C13 . . 128.3(4) ?
C15 C14 H14 . . 115.8 ?
C13 C14 H14 . . 115.8 ?
C14 C15 C16 . . 130.8(4) ?
C14 C15 H15 . . 114.6 ?
C16 C15 H15 . . 114.6 ?
C15 C16 C17 . . 129.3(4) ?
C15 C16 H16 . . 115.4 ?
C17 C16 H16 . . 115.4 ?
O4 C17 C16 . . 119.0(4) ?
O4 C17 C11 . . 114.9(4) ?
C16 C17 C11 . . 126.1(4) ?
C19 C18 C13 . . 115.3(4) ?
C19 C18 C20 . . 109.9(4) ?
C13 C18 C20 . . 108.3(4) ?
C19 C18 H18 . . 107.7 ?
C13 C18 H18 . . 107.7 ?
C20 C18 H18 . . 107.7 ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C18 C20 H20A . . 109.5 ?
C18 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C18 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
Cl2 C21 Cl3 . . 110.1(3) ?
Cl2 C21 Cl1 . . 110.1(3) ?
Cl3 C21 Cl1 . . 110.4(3) ?
Cl2 C21 H21 . . 108.7 ?
Cl3 C21 H21 . . 108.7 ?
Cl1 C21 H21 . . 108.7 ?
Cl5 C22 Cl4 . . 110.4(3) ?
Cl5 C22 Cl6 . . 110.6(2) ?
Cl4 C22 Cl6 . . 110.0(2) ?
Cl5 C22 H22 . . 108.6 ?
Cl4 C22 H22 . . 108.6 ?
Cl6 C22 H22 . . 108.6 ?
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 O2 2_667 1.907(3) ?
Cu1 O2 . 1.907(3) ?
Cu1 O1 . 1.908(3) ?
Cu1 O1 2_667 1.908(3) ?
O1 C1 . 1.304(5) ?
O2 C7 . 1.304(5) ?
C1 C2 . 1.398(6) ?
C1 C7 . 1.456(6) ?
C2 C3 . 1.390(6) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.397(6) ?
C3 C8 . 1.521(6) ?
C4 C5 . 1.378(6) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.383(6) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.398(6) ?
C6 H6 . 0.9500 ?
C8 C9 . 1.519(6) ?
C8 C10 . 1.532(7) ?
C8 H8 . 1.0000 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
Cu2 O4 2_656 1.900(3) ?
Cu2 O4 . 1.900(3) ?
Cu2 O3 . 1.909(3) ?
Cu2 O3 2_656 1.909(3) ?
O3 C11 . 1.296(5) ?
O4 C17 . 1.303(5) ?
C11 C12 . 1.409(6) ?
C11 C17 . 1.460(6) ?
C12 C13 . 1.385(6) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.394(6) ?
C13 C18 . 1.526(6) ?
C14 C15 . 1.388(6) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.393(6) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.395(6) ?
C16 H16 . 0.9500 ?
C18 C19 . 1.519(6) ?
C18 C20 . 1.542(7) ?
C18 H18 . 1.0000 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 Cl2 . 1.757(5) ?
C21 Cl3 . 1.757(5) ?
C21 Cl1 . 1.765(5) ?
C21 H21 . 1.0000 ?
C22 Cl5 . 1.757(5) ?
C22 Cl4 . 1.759(5) ?
C22 Cl6 . 1.761(4) ?
C22 H22 . 1.0000 ?
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
C21 H21 O1 . 1.00 2.26 3.167(5) 151 yes
C21 H21 O2 2_667 1.00 2.43 3.138(6) 127 yes
C22 H22 O3 2_656 1.00 2.31 3.214(5) 149 yes
C22 H22 O4 . 1.00 2.40 3.123(5) 129 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 Cu1 O1 C1 2_667 . . . 179.3(3) ?
O2 Cu1 O1 C1 . . . . -0.7(3) ?
O1 Cu1 O2 C7 . . . . 1.4(3) ?
O1 Cu1 O2 C7 2_667 . . . -178.6(3) ?
Cu1 O1 C1 C2 . . . . 178.2(3) ?
Cu1 O1 C1 C7 . . . . -0.1(4) ?
O1 C1 C2 C3 . . . . -179.6(4) ?
C7 C1 C2 C3 . . . . -1.6(8) ?
C1 C2 C3 C4 . . . . -3.0(8) ?
C1 C2 C3 C8 . . . . 174.8(4) ?
C2 C3 C4 C5 . . . . 1.9(8) ?
C8 C3 C4 C5 . . . . -175.7(4) ?
C3 C4 C5 C6 . . . . 1.9(8) ?
C4 C5 C6 C7 . . . . -1.3(8) ?
Cu1 O2 C7 C6 . . . . 175.9(3) ?
Cu1 O2 C7 C1 . . . . -1.9(4) ?
C5 C6 C7 O2 . . . . 178.8(4) ?
C5 C6 C7 C1 . . . . -3.6(7) ?
O1 C1 C7 O2 . . . . 1.4(5) ?
C2 C1 C7 O2 . . . . -176.7(4) ?
O1 C1 C7 C6 . . . . -176.3(4) ?
C2 C1 C7 C6 . . . . 5.6(7) ?
C2 C3 C8 C9 . . . . 159.0(4) ?
C4 C3 C8 C9 . . . . -23.1(6) ?
C2 C3 C8 C10 . . . . -77.1(5) ?
C4 C3 C8 C10 . . . . 100.8(5) ?
O4 Cu2 O3 C11 2_656 . . . 180.0(3) ?
O4 Cu2 O3 C11 . . . . 0.0(3) ?
O3 Cu2 O4 C17 . . . . 1.1(3) ?
O3 Cu2 O4 C17 2_656 . . . -178.9(3) ?
Cu2 O3 C11 C12 . . . . 178.7(3) ?
Cu2 O3 C11 C17 . . . . -0.9(4) ?
O3 C11 C12 C13 . . . . -179.0(4) ?
C17 C11 C12 C13 . . . . 0.5(7) ?
C11 C12 C13 C14 . . . . -4.7(7) ?
C11 C12 C13 C18 . . . . 173.8(4) ?
C12 C13 C14 C15 . . . . 2.2(7) ?
C18 C13 C14 C15 . . . . -176.3(4) ?
C13 C14 C15 C16 . . . . 2.5(8) ?
C14 C15 C16 C17 . . . . -1.9(8) ?
Cu2 O4 C17 C16 . . . . 176.2(3) ?
Cu2 O4 C17 C11 . . . . -1.8(4) ?
C15 C16 C17 O4 . . . . 179.1(4) ?
C15 C16 C17 C11 . . . . -3.2(7) ?
O3 C11 C17 O4 . . . . 1.9(5) ?
C12 C11 C17 O4 . . . . -177.7(4) ?
O3 C11 C17 C16 . . . . -176.0(4) ?
C12 C11 C17 C16 . . . . 4.5(7) ?
C12 C13 C18 C19 . . . . 151.7(4) ?
C14 C13 C18 C19 . . . . -29.6(6) ?
C12 C13 C18 C20 . . . . -84.7(5) ?
C14 C13 C18 C20 . . . . 93.9(5) ?
