# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZJNU-71
_audit_block_doi                 10.5517/ccdc.csd.cc1p98kt
_database_code_depnum_ccdc_archive 'CCDC 1558046'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7DT02290E 2017
_audit_update_record             
;
2017-07-31 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H16 Cu2 O10 [4DMF.H2O]'
_chemical_formula_sum            'C38 H46 Cu2 N4 O15'
_chemical_formula_weight         925.87

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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'

_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-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'y, x, z-1/2'
'-x+y, y, z'
'-x, -x+y, z-1/2'
'-y, -x, z'
'x-y, -y, z-1/2'
'x, x-y, z'

_cell_length_a                   18.6937(6)
_cell_length_b                   18.6937(6)
_cell_length_c                   23.5643(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7131.4(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    115435
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             2880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.958
_shelx_estimated_absorpt_T_min   0.775
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7817
_exptl_absorpt_correction_T_max  0.9214
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            115435
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.1228
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.258
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3063
_reflns_number_gt                1889
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

 The solvent molecules are highly disordered, and attempts 
 to locate and refine solvent molecules were unsuccessful. 
 Therefore, the SQUEEZE routine of PLATON was used to remove 
 the diffraction contribution from these solvents to produce 
 a set of solvent free diffraction intensities, the structure 
 was then refined again using the data.

;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1071P)²+1.1494P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3063
_refine_ls_number_parameters     122
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1971
_refine_ls_wR_factor_gt          0.1749
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.47688(2) -0.04624(3) 0.04661(3) 0.0442(3) Uani 1 2 d S T P . .
O1 O 0.44165(17) 0.03209(15) 0.07083(12) 0.0612(8) Uani 1 1 d . . . . .
O2 O 0.48156(15) 0.11047(14) -0.00715(12) 0.0614(8) Uani 1 1 d . . . . .
C1 C 0.4513(2) 0.0916(2) 0.04189(17) 0.0480(9) Uani 1 1 d . U . . .
C2 C 0.4248(2) 0.1482(2) 0.06843(16) 0.0487(9) Uani 1 1 d . U . . .
C3 C 0.4456(3) 0.22278(16) 0.0425(2) 0.0505(11) Uani 1 2 d S TU P . .
H3 H 0.4733 0.2367 0.0080 0.061 Uiso 1 2 d R U P . .
C4 C 0.3818(2) 0.1275(2) 0.11863(16) 0.0555(10) Uani 1 1 d . U . . .
H4 H 0.3673 0.0774 0.1359 0.067 Uiso 1 1 d R U . . .
C5 C 0.36005(19) 0.18002(10) 0.1435(2) 0.0535(11) Uani 1 2 d DS TU P . .
C6 C 0.30692(19) 0.14621(10) 0.1959(2) 0.096(8) Uani 0.25 1 d DR U P . .
C7 C 0.34823(19) 0.18064(10) 0.2500(2) 0.0496(19) Uani 0.5 2 d R TU P . .
H7A H 0.4026 0.2283 0.2500 0.060 Uiso 0.5 2 d R U P . .
C8 C 0.31085(19) 0.14629(10) 0.2985(2) 0.035(4) Uani 0.25 1 d R U P . .
C9 C 0.23293(19) 0.07823(10) 0.3005(2) 0.052(8) Uani 0.25 1 d R U P . .
C10 C 0.18855(19) 0.04114(10) 0.2500(2) 0.067(3) Uani 0.5 2 d R TU P . .
C11 C 0.10801(19) -0.02917(10) 0.2500(2) 0.104(5) Uani 0.5 2 d R TU P . .
H11A H 0.0813 -0.0515 0.2859 0.125 Uiso 0.25 1 d R U P . .
C12 C 0.06670(19) -0.06670(10) 0.2006(2) 0.1074(19) Uani 0.5 2 d R TU P . .
H12A H 0.0141 -0.1167 0.2017 0.129 Uiso 0.25 1 d R U P . .
C13 C 0.10408(19) -0.02925(10) 0.1478(2) 0.114(7) Uani 0.25 1 d R U P . .
H13A H 0.0743 -0.0520 0.1131 0.137 Uiso 0.25 1 d R U P . .
C14 C 0.18199(19) 0.03881(10) 0.1458(2) 0.079(5) Uani 0.25 1 d R U P . .
H14A H 0.2067 0.0616 0.1097 0.095 Uiso 0.25 1 d R U P . .
C15 C 0.22637(19) 0.07589(10) 0.1964(2) 0.065(10) Uani 0.25 1 d R U P . .
O1W O 0.44254(19) -0.1149(4) 0.1257(3) 0.129(2) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 1.960(2) 8 ?
Cu1 O2 1.960(2) 13_655 ?
Cu1 O1 1.967(3) 20_655 ?
Cu1 O1 1.967(3) . ?
Cu1 O1W 2.170(5) . ?
Cu1 Cu1 2.6581(12) 13_655 ?
O1 C1 1.238(4) . ?
O2 C1 1.257(4) . ?
O2 Cu1 1.960(2) 13_655 ?
C1 C2 1.511(5) . ?
C2 C4 1.373(5) . ?
C2 C3 1.388(4) . ?
C3 C2 1.388(4) 24 ?
C3 H3 0.9300 . ?
C4 C5 1.367(4) . ?
C4 H4 0.9300 . ?
C5 C4 1.367(4) 24 ?
C5 C6 1.5111 . ?
C5 C6 1.5111 24 ?
C5 C8 1.592(8) 16_556 ?
C5 C8 1.592(8) 9 ?
C6 C8 0.152(8) 16_556 ?
C6 C6 0.2711 24 ?
C6 C8 0.340(4) 9 ?
C6 C9 1.3333 16_556 ?
C6 C15 1.4199 . ?
C6 C7 1.440(8) 9 ?
C6 C7 1.4633 . ?
C6 C9 1.4714 9 ?
C6 C15 1.5473 24 ?
C7 C7 0.2440 9 ?
C7 C8 1.2936 24 ?
C7 C8 1.294(8) 9 ?
C7 C8 1.3255 . ?
C7 C8 1.326(8) 16_556 ?
C7 C6 1.440(8) 9 ?
C7 C6 1.4404 24 ?
C7 C6 1.463(8) 16_556 ?
C7 H7A 0.9599 . ?
C8 C6 0.152(8) 16_556 ?
C8 C6 0.340(4) 9 ?
C8 C8 0.3414 24 ?
C8 C7 1.294(8) 9 ?
C8 C9 1.3746 . ?
C8 C15 1.4704 16_556 ?
C8 C9 1.5419 24 ?
C8 C5 1.592(8) 16_556 ?
C8 C15 1.6243 9 ?
C9 C15 0.131(5) 16_556 ?
C9 C6 1.3334 16_556 ?
C9 C10 1.4169 . ?
C9 C15 1.4179 9 ?
C9 C9 1.4295 24 ?
C9 C6 1.4715 9 ?
C9 C14 1.534(8) 16_556 ?
C9 C8 1.5419 24 ?
C10 C9 1.417(8) 16_556 ?
C10 C11 1.4197 . ?
C10 C15 1.435(8) 16_556 ?
C10 C15 1.4349 . ?
C10 C10 1.9865 9 ?
C11 C12 1.379(8) 16_556 ?
C11 C12 1.3791 . ?
C11 C11 1.474(5) 7 ?
C11 H11A 0.9657 . ?
C12 C11 1.379(9) 7 ?
C12 C13 1.428(3) 22 ?
C12 C13 1.4283 . ?
C12 H12A 0.9596 . ?
C13 C14 1.3744 . ?
C13 C13 1.399(5) 22 ?
C13 H13A 0.9599 . ?
C14 C15 1.4198 . ?
C14 C9 1.534(8) 16_556 ?
C14 C14 1.9510 24 ?
C14 H14A 0.9599 . ?
C15 C9 0.131(5) 16_556 ?
C15 C15 1.3944 24 ?
C15 C9 1.4178 9 ?
C15 C8 1.4705 16_556 ?
C15 C6 1.5473 24 ?
C15 C8 1.6243 9 ?

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
O2 Cu1 O2 89.27(15) 8 13_655 ?
O2 Cu1 O1 167.56(12) 8 20_655 ?
O2 Cu1 O1 89.02(11) 13_655 20_655 ?
O2 Cu1 O1 89.02(11) 8 . ?
O2 Cu1 O1 167.56(12) 13_655 . ?
O1 Cu1 O1 90.00(17) 20_655 . ?
O2 Cu1 O1W 97.78(15) 8 . ?
O2 Cu1 O1W 97.78(15) 13_655 . ?
O1 Cu1 O1W 94.65(15) 20_655 . ?
O1 Cu1 O1W 94.65(15) . . ?
O2 Cu1 Cu1 84.66(8) 8 13_655 ?
O2 Cu1 Cu1 84.66(8) 13_655 13_655 ?
O1 Cu1 Cu1 82.92(8) 20_655 13_655 ?
O1 Cu1 Cu1 82.92(8) . 13_655 ?
O1W Cu1 Cu1 176.54(19) . 13_655 ?
C1 O1 Cu1 123.8(3) . . ?
C1 O2 Cu1 121.6(2) . 13_655 ?
O1 C1 O2 127.0(4) . . ?
O1 C1 C2 116.7(3) . . ?
O2 C1 C2 116.3(3) . . ?
C4 C2 C3 119.4(4) . . ?
C4 C2 C1 120.8(3) . . ?
C3 C2 C1 119.8(3) . . ?
C2 C3 C2 119.7(5) 24 . ?
C2 C3 H3 120.1 24 . ?
C2 C3 H3 120.1 . . ?
C5 C4 C2 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C2 C4 H4 119.7 . . ?
C4 C5 C4 120.1(5) . 24 ?
C4 C5 C6 114.7(2) . . ?
C4 C5 C6 125.0(2) 24 . ?
C4 C5 C6 125.0(2) . 24 ?
C4 C5 C6 114.7(2) 24 24 ?
C6 C5 C6 10.3 . 24 ?
C4 C5 C8 113.8(2) . 16_556 ?
C4 C5 C8 126.1(3) 24 16_556 ?
C6 C5 C8 4.74(16) . 16_556 ?
C6 C5 C8 12.2 24 16_556 ?
C4 C5 C8 126.1(3) . 9 ?
C4 C5 C8 113.8(2) 24 9 ?
C6 C5 C8 12.2 . 9 ?
C6 C5 C8 4.74(16) 24 9 ?
C8 C5 C8 12.31(6) 16_556 9 ?
C8 C6 C6 103.4(8) 16_556 24 ?
C8 C6 C8 78(2) 16_556 9 ?
C6 C6 C8 25.7(13) 24 9 ?
C8 C6 C9 102.6(13) 16_556 16_556 ?
C6 C6 C9 115.8 24 16_556 ?
C8 C6 C9 122.3(7) 9 16_556 ?
C8 C6 C15 106.6(10) 16_556 . ?
C6 C6 C15 113.3 24 . ?
C8 C6 C15 121.7(4) 9 . ?
C9 C6 C15 4.1(3) 16_556 . ?
C8 C6 C7 14.1(6) 16_556 9 ?
C6 C6 C7 89.5 24 9 ?
C8 C6 C7 63.7(13) 9 9 ?
C9 C6 C7 111.3(5) 16_556 9 ?
C15 C6 C7 114.99(16) . 9 ?
C8 C6 C7 23.7(6) 16_556 . ?
C6 C6 C7 79.9 24 . ?
C8 C6 C7 54.1(13) 9 . ?
C9 C6 C7 115.5(4) 16_556 . ?
C15 C6 C7 118.8 . . ?
C7 C6 C7 9.6 9 . ?
C8 C6 C9 115(2) 16_556 9 ?
C6 C6 C9 54.7 24 9 ?
C8 C6 C9 67.0 9 9 ?
C9 C6 C9 61.0 16_556 9 ?
C15 C6 C9 58.7 . 9 ?
C7 C6 C9 108.7(5) 9 9 ?
C7 C6 C9 102.7(3) . 9 ?
C8 C6 C5 120.0(16) 16_556 . ?
C6 C6 C5 84.9 24 . ?
C8 C6 C5 97.7(12) 9 . ?
C9 C6 C5 127.1(4) 16_556 . ?
C15 C6 C5 124.4 . . ?
C7 C6 C5 117.31(17) 9 . ?
C7 C6 C5 115.9 . . ?
C9 C6 C5 117.4(3) 9 . ?
C8 C6 C15 118.1(17) 16_556 24 ?
C6 C6 C15 57.4 24 24 ?
C8 C6 C15 70.7(2) 9 24 ?
C9 C6 C15 58.4 16_556 24 ?
C15 C6 C15 55.9 . 24 ?
C7 C6 C15 112.29(14) 9 24 ?
C7 C6 C15 106.5 . 24 ?
C9 C6 C15 4.0(3) 9 24 ?
C5 C6 C15 116.0 . 24 ?
C7 C7 C8 92.2(19) 9 24 ?
C7 C7 C8 92(2) 9 9 ?
C8 C7 C8 124.03(19) 24 9 ?
C7 C7 C8 77.2(19) 9 . ?
C8 C7 C8 14.9 24 . ?
C8 C7 C8 123.77(18) 9 . ?
C7 C7 C8 77.2(19) 9 16_556 ?
C8 C7 C8 123.8(2) 24 16_556 ?
C8 C7 C8 14.92(9) 9 16_556 ?
C8 C7 C8 119.1(2) . 16_556 ?
C7 C7 C6 90.5(19) 9 9 ?
C8 C7 C6 1.6 24 9 ?
C8 C7 C6 124.4 9 9 ?
C8 C7 C6 13.3 . 9 ?
C8 C7 C6 123.6 16_556 9 ?
C7 C7 C6 90.5(19) 9 24 ?
C8 C7 C6 124.4 24 24 ?
C8 C7 C6 1.6 9 24 ?
C8 C7 C6 123.6 . 24 ?
C8 C7 C6 13.30(8) 16_556 24 ?
C6 C7 C6 124.66(17) 9 24 ?
C7 C7 C6 79.9(19) 9 16_556 ?
C8 C7 C6 12.30(5) 24 16_556 ?
C8 C7 C6 124.2 9 16_556 ?
C8 C7 C6 2.63(8) . 16_556 ?
C8 C7 C6 120.3 16_556 16_556 ?
C6 C7 C6 10.68(6) 9 16_556 ?
C6 C7 C6 124.17(18) 24 16_556 ?
C7 C7 C6 79.9(19) 9 . ?
C8 C7 C6 124.2 24 . ?
C8 C7 C6 12.3 9 . ?
C8 C7 C6 120.3 . . ?
C8 C7 C6 2.64(10) 16_556 . ?
C6 C7 C6 124.17(17) 9 . ?
C6 C7 C6 10.7 24 . ?
C6 C7 C6 121.35(18) 16_556 . ?
C7 C7 H7A 113.5 9 . ?
C8 C7 H7A 114.5 24 . ?
C8 C7 H7A 114.5 9 . ?
C8 C7 H7A 120.4 . . ?
C8 C7 H7A 120.4 16_556 . ?
C6 C7 H7A 115.0 9 . ?
C6 C7 H7A 115.0 24 . ?
C6 C7 H7A 119.3 16_556 . ?
C6 C7 H7A 119.3 . . ?
C6 C8 C6 50.9(5) 16_556 9 ?
C6 C8 C8 76.6(7) 16_556 24 ?
C6 C8 C8 25.7(13) 9 24 ?
C6 C8 C7 164.2(5) 16_556 9 ?
C6 C8 C7 113.6(12) 9 9 ?
C8 C8 C7 87.8 24 9 ?
C6 C8 C7 153.7(7) 16_556 . ?
C6 C8 C7 103.0(13) 9 . ?
C8 C8 C7 77.2 24 . ?
C7 C8 C7 10.6 9 . ?
C6 C8 C9 71.2(10) 16_556 . ?
C6 C8 C9 99.88(16) 9 . ?
C8 C8 C9 113.3 24 . ?
C7 C8 C9 118.30(18) 9 . ?
C7 C8 C9 122.4 . . ?
C6 C8 C15 67.7(6) 16_556 16_556 ?
C6 C8 C15 96.7(4) 9 16_556 ?
C8 C8 C15 111.0 24 16_556 ?
C7 C8 C15 121.4(5) 9 16_556 ?
C7 C8 C15 125.1(4) . 16_556 ?
C9 C8 C15 3.6(3) . 16_556 ?
C6 C8 C9 59.8(17) 16_556 24 ?
C6 C8 C9 47.0(5) 9 24 ?
C8 C8 C9 55.0 24 24 ?
C7 C8 C9 112.82(14) 9 24 ?
C7 C8 C9 105.8 . 24 ?
C9 C8 C9 58.4 . 24 ?
C15 C8 C9 56.1 16_556 24 ?
C6 C8 C5 55.3(18) 16_556 16_556 ?
C6 C8 C5 70.1(13) 9 16_556 ?
C8 C8 C5 83.8 24 16_556 ?
C7 C8 C5 121.4 9 16_556 ?
C7 C8 C5 119.24(17) . 16_556 ?
C9 C8 C5 118.18(17) . 16_556 ?
C15 C8 C5 115.6(5) 16_556 16_556 ?
C9 C8 C5 108.76(11) 24 16_556 ?
C6 C8 C15 57.2(14) 16_556 9 ?
C6 C8 C15 48.1(2) 9 9 ?
C8 C8 C15 57.7 24 9 ?
C7 C8 C15 116.1(5) 9 9 ?
C7 C8 C15 109.3(3) . 9 ?
C9 C8 C15 55.7 . 9 ?
C15 C8 C15 53.3 16_556 9 ?
C9 C8 C15 3.7(2) 24 9 ?
C5 C8 C15 107.4(4) 16_556 9 ?
C15 C9 C6 129(3) 16_556 16_556 ?
C15 C9 C8 135(2) 16_556 . ?
C6 C9 C8 6.2(4) 16_556 . ?
C15 C9 C10 95(3) 16_556 . ?
C6 C9 C10 126.5(4) 16_556 . ?
C8 C9 C10 121.0 . . ?
C15 C9 C15 77.05(10) 16_556 9 ?
C6 C9 C15 68.4 16_556 9 ?
C8 C9 C15 71.1 . 9 ?
C10 C9 C15 101.6(3) . 9 ?
C15 C9 C9 82.3(3) 16_556 24 ?
C6 C9 C9 64.3 16_556 24 ?
C8 C9 C9 66.7 . 24 ?
C10 C9 C9 101.3 . 24 ?
C15 C9 C9 5.2(2) 9 24 ?
C15 C9 C6 123(2) 16_556 9 ?
C6 C9 C6 9.6 16_556 9 ?
C8 C9 C6 13.16(15) . 9 ?
C10 C9 C6 125.2(4) . 9 ?
C15 C9 C6 58.8 9 9 ?
C9 C9 C6 54.7 24 9 ?
C15 C9 C14 28(3) 16_556 16_556 ?
C6 C9 C14 120.2(6) 16_556 16_556 ?
C8 C9 C14 126.1(2) . 16_556 ?
C10 C9 C14 112.8(2) . 16_556 ?
C15 C9 C14 94.9(4) 9 16_556 ?
C9 C9 C14 99.8 24 16_556 ?
C6 C9 C14 119.2(5) 9 16_556 ?
C15 C9 C8 127.2(16) 16_556 24 ?
C6 C9 C8 10.7(2) 16_556 24 ?
C8 C9 C8 11.7 . 24 ?
C10 C9 C8 120.2 . 24 ?
C15 C9 C8 59.4 9 24 ?
C9 C9 C8 55.0 24 24 ?
C6 C9 C8 5.1(4) 9 24 ?
C14 C9 C8 124.22(18) 16_556 24 ?
C9 C10 C9 114.1(2) . 16_556 ?
C9 C10 C11 122.9 . . ?
C9 C10 C11 122.9(2) 16_556 . ?
C9 C10 C15 5.21(16) . 16_556 ?
C9 C10 C15 118.8 16_556 16_556 ?
C11 C10 C15 118.27(18) . 16_556 ?
C9 C10 C15 118.8 . . ?
C9 C10 C15 5.21(19) 16_556 . ?
C11 C10 C15 118.3 . . ?
C15 C10 C15 123.41(18) 16_556 . ?
C9 C10 C10 78.7(2) . 9 ?
C9 C10 C10 78.66(17) 16_556 9 ?
C11 C10 C10 113.3 . 9 ?
C15 C10 C10 78.09(17) 16_556 9 ?
C15 C10 C10 78.1(2) . 9 ?
C12 C11 C12 115.1(2) 16_556 . ?
C12 C11 C10 122.4(2) 16_556 . ?
C12 C11 C10 122.4 . . ?
C12 C11 C11 57.70(16) 16_556 7 ?
C12 C11 C11 57.7(4) . 7 ?
C10 C11 C11 173.3 . 7 ?
C12 C11 H11A 4.3 16_556 . ?
C12 C11 H11A 118.9 . . ?
C10 C11 H11A 118.7 . . ?
C11 C11 H11A 61.7 7 . ?
C11 C12 C11 64.6(3) 7 . ?
C11 C12 C13 118.3(4) 7 22 ?
C11 C12 C13 176.08(14) . 22 ?
C11 C12 C13 176.1(2) 7 . ?
C11 C12 C13 118.3 . . ?
C13 C12 C13 58.64(19) 22 . ?
C11 C12 H12A 56.4 7 . ?
C11 C12 H12A 120.9 . . ?
C13 C12 H12A 62.2 22 . ?
C13 C12 H12A 120.8 . . ?
C14 C13 C13 173.1 . 22 ?
C14 C13 C12 121.0 . . ?
C13 C13 C12 60.7 22 . ?
C14 C13 H13A 119.5 . . ?
C13 C13 H13A 59.3 22 . ?
C12 C13 H13A 119.5 . . ?
C13 C14 C15 120.9 . . ?
C13 C14 C9 122.2(2) . 16_556 ?
C15 C14 C9 2.48(12) . 16_556 ?
C13 C14 C14 113.3 . 24 ?
C15 C14 C14 78.7 . 24 ?
C9 C14 C14 80.2 16_556 24 ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.6 . . ?
C9 C14 H14A 118.2 16_556 . ?
C14 C14 H14A 78.3 24 . ?
C9 C15 C15 97.7(3) 16_556 24 ?
C9 C15 C9 92.5(5) 16_556 9 ?
C15 C15 C9 5.2(2) 24 9 ?
C9 C15 C14 150(3) 16_556 . ?
C15 C15 C14 101.3 24 . ?
C9 C15 C14 106.1(3) 9 . ?
C9 C15 C6 47(2) 16_556 . ?
C15 C15 C6 66.7 24 . ?
C9 C15 C6 62.5 9 . ?
C14 C15 C6 122.3 . . ?
C9 C15 C10 80(3) 16_556 . ?
C15 C15 C10 101.9 24 . ?
C9 C15 C10 101.0(3) 9 . ?
C14 C15 C10 118.9 . . ?
C6 C15 C10 118.8 . . ?
C9 C15 C8 41.1(19) 16_556 16_556 ?
C15 C15 C8 69.0 24 16_556 ?
C9 C15 C8 64.5 9 16_556 ?
C14 C15 C8 127.6(4) . 16_556 ?
C6 C15 C8 5.7(3) . 16_556 ?
C10 C15 C8 113.5(4) . 16_556 ?
C9 C15 C6 52.6(18) 16_556 24 ?
C15 C15 C6 57.4 24 24 ?
C9 C15 C6 53.2 9 24 ?
C14 C15 C6 121.7 . 24 ?
C6 C15 C6 9.3 . 24 ?
C10 C15 C6 118.5 . 24 ?
C8 C15 C6 12.61(15) 16_556 24 ?
C9 C15 C8 49.1(14) 16_556 9 ?
C15 C15 C8 57.7 24 9 ?
C9 C15 C8 53.2 9 9 ?
C14 C15 C8 126.4(3) . 9 ?
C6 C15 C8 10.26(15) . 9 ?
C10 C15 C8 113.8(3) . 9 ?
C8 C15 C8 11.3 16_556 9 ?
C6 C15 C8 4.7(3) 24 9 ?

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 O2 2.6(6) . . . . ?
Cu1 O1 C1 C2 -176.7(2) . . . . ?
Cu1 O2 C1 O1 -1.7(5) 13_655 . . . ?
Cu1 O2 C1 C2 177.6(2) 13_655 . . . ?
O1 C1 C2 C4 -8.8(5) . . . . ?
O2 C1 C2 C4 171.8(3) . . . . ?
O1 C1 C2 C3 169.8(4) . . . . ?
O2 C1 C2 C3 -9.6(5) . . . . ?
C4 C2 C3 C2 1.8(7) . . . 24 ?
C1 C2 C3 C2 -176.8(3) . . . 24 ?
C3 C2 C4 C5 -0.6(6) . . . . ?
C1 C2 C4 C5 178.0(3) . . . . ?
C2 C4 C5 C4 -0.6(7) . . . 24 ?
C2 C4 C5 C6 175.2(3) . . . . ?
C2 C4 C5 C6 174.7(2) . . . 24 ?
C2 C4 C5 C8 -179.8(3) . . . 16_556 ?
C2 C4 C5 C8 -179.6(3) . . . 9 ?
C4 C5 C6 C8 79.5(7) . . . 16_556 ?
C4 C5 C6 C8 -104.9(10) 24 . . 16_556 ?
C6 C5 C6 C8 -102.6(8) 24 . . 16_556 ?
C8 C5 C6 C8 -80.2(16) 9 . . 16_556 ?
C4 C5 C6 C6 -177.9(2) . . . 24 ?
C4 C5 C6 C6 -2.4(3) 24 . . 24 ?
C8 C5 C6 C6 102.6(8) 16_556 . . 24 ?
C8 C5 C6 C6 22.4(8) 9 . . 24 ?
C4 C5 C6 C8 159.7(9) . . . 9 ?
C4 C5 C6 C8 -24.8(7) 24 . . 9 ?
C6 C5 C6 C8 -22.4(8) 24 . . 9 ?
C8 C5 C6 C8 80.2(16) 16_556 . . 9 ?
C4 C5 C6 C9 -59.3(2) . . . 16_556 ?
C4 C5 C6 C9 116.3(3) 24 . . 16_556 ?
C6 C5 C6 C9 118.62(10) 24 . . 16_556 ?
C8 C5 C6 C9 -138.8(7) 16_556 . . 16_556 ?
C8 C5 C6 C9 141.0(9) 9 . . 16_556 ?
C4 C5 C6 C15 -63.1(2) . . . . ?
C4 C5 C6 C15 112.5(3) 24 . . . ?
C6 C5 C6 C15 114.8 24 . . . ?
C8 C5 C6 C15 -142.6(8) 16_556 . . . ?
C8 C5 C6 C15 137.2(8) 9 . . . ?
C4 C5 C6 C7 95.4(2) . . . 9 ?
C4 C5 C6 C7 -89.1(3) 24 . . 9 ?
C6 C5 C6 C7 -86.7 24 . . 9 ?
C8 C5 C6 C7 15.8(8) 16_556 . . 9 ?
C8 C5 C6 C7 -64.3(8) 9 . . 9 ?
C4 C5 C6 C7 106.0(2) . . . . ?
C4 C5 C6 C7 -78.4(3) 24 . . . ?
C6 C5 C6 C7 -76.1 24 . . . ?
C8 C5 C6 C7 26.5(8) 16_556 . . . ?
C8 C5 C6 C7 -53.7(8) 9 . . . ?
C4 C5 C6 C9 -132.3(4) . . . 9 ?
C4 C5 C6 C9 43.2(2) 24 . . 9 ?
C6 C5 C6 C9 45.60(18) 24 . . 9 ?
C8 C5 C6 C9 148.1(10) 16_556 . . 9 ?
C8 C5 C6 C9 68.0(6) 9 . . 9 ?
C4 C5 C6 C15 -128.1(2) . . . 24 ?
C4 C5 C6 C15 47.5(3) 24 . . 24 ?
C6 C5 C6 C15 49.9 24 . . 24 ?
C8 C5 C6 C15 152.4(8) 16_556 . . 24 ?
C8 C5 C6 C15 72.2(8) 9 . . 24 ?
C8 C6 C7 C7 5(3) 16_556 . . 9 ?
C6 C6 C7 C7 180.0(10) 24 . . 9 ?
C8 C6 C7 C7 178.8(19) 9 . . 9 ?
C9 C6 C7 C7 66.2(10) 16_556 . . 9 ?
C15 C6 C7 C7 68.9(10) . . . 9 ?
C9 C6 C7 C7 129.9(12) 9 . . 9 ?
C5 C6 C7 C7 -100.8(10) . . . 9 ?
C15 C6 C7 C7 128.5(10) 24 . . 9 ?
C8 C6 C7 C8 -80(4) 16_556 . . 24 ?
C6 C6 C7 C8 94.3 24 . . 24 ?
C8 C6 C7 C8 93.2(9) 9 . . 24 ?
C9 C6 C7 C8 -19.5 16_556 . . 24 ?
C15 C6 C7 C8 -16.8 . . . 24 ?
C7 C6 C7 C8 -85.7(10) 9 . . 24 ?
C9 C6 C7 C8 44.25(16) 9 . . 24 ?
C5 C6 C7 C8 173.5 . . . 24 ?
C15 C6 C7 C8 42.9 24 . . 24 ?
C8 C6 C7 C8 -174(5) 16_556 . . 9 ?
C6 C6 C7 C8 1.2(9) 24 . . 9 ?
C9 C6 C7 C8 -112.7(9) 16_556 . . 9 ?
C15 C6 C7 C8 -110.0(9) . . . 9 ?
C7 C6 C7 C8 -178.8(19) 9 . . 9 ?
C9 C6 C7 C8 -48.9(8) 9 . . 9 ?
C5 C6 C7 C8 80.3(9) . . . 9 ?
C15 C6 C7 C8 -50.3(9) 24 . . 9 ?
C8 C6 C7 C8 -63(4) 16_556 . . . ?
C6 C6 C7 C8 111.4 24 . . . ?
C8 C6 C7 C8 110.2(9) 9 . . . ?
C9 C6 C7 C8 -2.5 16_556 . . . ?
C15 C6 C7 C8 0.2 . . . . ?
C7 C6 C7 C8 -68.6(10) 9 . . . ?
C9 C6 C7 C8 61.27(16) 9 . . . ?
C5 C6 C7 C8 -169.5 . . . . ?
C15 C6 C7 C8 59.9 24 . . . ?
C6 C6 C7 C8 175(4) 24 . . 16_556 ?
C8 C6 C7 C8 174(5) 9 . . 16_556 ?
C9 C6 C7 C8 61(4) 16_556 . . 16_556 ?
C15 C6 C7 C8 64(4) . . . 16_556 ?
C7 C6 C7 C8 -5(3) 9 . . 16_556 ?
C9 C6 C7 C8 125(4) 9 . . 16_556 ?
C5 C6 C7 C8 -106(4) . . . 16_556 ?
C15 C6 C7 C8 123(4) 24 . . 16_556 ?
C8 C6 C7 C6 -78(4) 16_556 . . 9 ?
C6 C6 C7 C6 96.3 24 . . 9 ?
C8 C6 C7 C6 95.2(9) 9 . . 9 ?
C9 C6 C7 C6 -17.50(7) 16_556 . . 9 ?
C15 C6 C7 C6 -14.8 . . . 9 ?
C7 C6 C7 C6 -83.7(11) 9 . . 9 ?
C9 C6 C7 C6 46.22(11) 9 . . 9 ?
C5 C6 C7 C6 175.5 . . . 9 ?
C15 C6 C7 C6 44.8 24 . . 9 ?
C8 C6 C7 C6 -175(4) 16_556 . . 24 ?
C8 C6 C7 C6 -1.2(9) 9 . . 24 ?
C9 C6 C7 C6 -113.8 16_556 . . 24 ?
C15 C6 C7 C6 -111.1 . . . 24 ?
C7 C6 C7 C6 180.0(10) 9 . . 24 ?
C9 C6 C7 C6 -50.08(15) 9 . . 24 ?
C5 C6 C7 C6 79.2 . . . 24 ?
C15 C6 C7 C6 -51.5 24 . . 24 ?
C8 C6 C7 C6 -66(4) 16_556 . . 16_556 ?
C6 C6 C7 C6 108.6 24 . . 16_556 ?
C8 C6 C7 C6 107.4(9) 9 . . 16_556 ?
C9 C6 C7 C6 -5.2 16_556 . . 16_556 ?
C15 C6 C7 C6 -2.6 . . . 16_556 ?
C7 C6 C7 C6 -71.4(10) 9 . . 16_556 ?
C9 C6 C7 C6 58.48(16) 9 . . 16_556 ?
C5 C6 C7 C6 -172.3 . . . 16_556 ?
C15 C6 C7 C6 57.1 24 . . 16_556 ?
C7 C7 C8 C6 175(5) 9 . . 16_556 ?
C8 C7 C8 C6 -5(4) 24 . . 16_556 ?
C8 C7 C8 C6 -101(4) 9 . . 16_556 ?
C8 C7 C8 C6 -118(4) 16_556 . . 16_556 ?
C6 C7 C8 C6 -4(3) 9 . . 16_556 ?
C6 C7 C8 C6 -103(4) 24 . . 16_556 ?
C6 C7 C8 C6 -115(4) . . . 16_556 ?
C7 C7 C8 C6 178.9(18) 9 . . 9 ?
C8 C7 C8 C6 -1.1(8) 24 . . 9 ?
C8 C7 C8 C6 -97.1(7) 9 . . 9 ?
C8 C7 C8 C6 -113.7(8) 16_556 . . 9 ?
C6 C7 C8 C6 -99.1(8) 24 . . 9 ?
C6 C7 C8 C6 4(3) 16_556 . . 9 ?
C6 C7 C8 C6 -111.0(8) . . . 9 ?
C7 C7 C8 C8 -180.0(11) 9 . . 24 ?
C8 C7 C8 C8 -96.03(7) 9 . . 24 ?
C8 C7 C8 C8 -112.6 16_556 . . 24 ?
C6 C7 C8 C8 1.1(8) 9 . . 24 ?
C6 C7 C8 C8 -98.0 24 . . 24 ?
C6 C7 C8 C8 5(4) 16_556 . . 24 ?
C6 C7 C8 C8 -109.9 . . . 24 ?
C8 C7 C8 C7 180.0(11) 24 . . 9 ?
C8 C7 C8 C7 84.0(11) 9 . . 9 ?
C8 C7 C8 C7 67.4(11) 16_556 . . 9 ?
C6 C7 C8 C7 -178.9(18) 9 . . 9 ?
C6 C7 C8 C7 82.0(11) 24 . . 9 ?
C6 C7 C8 C7 -175(5) 16_556 . . 9 ?
C6 C7 C8 C7 70.1(11) . . . 9 ?
C7 C7 C8 C9 -70.3(11) 9 . . . ?
C8 C7 C8 C9 109.7 24 . . . ?
C8 C7 C8 C9 13.66(7) 9 . . . ?
C8 C7 C8 C9 -2.9 16_556 . . . ?
C6 C7 C8 C9 110.8(8) 9 . . . ?
C6 C7 C8 C9 11.7 24 . . . ?
C6 C7 C8 C9 115(4) 16_556 . . . ?
C6 C7 C8 C9 -0.3 . . . . ?
C7 C7 C8 C15 -73.2(11) 9 . . 16_556 ?
C8 C7 C8 C15 106.8 24 . . 16_556 ?
C8 C7 C8 C15 10.8 9 . . 16_556 ?
C8 C7 C8 C15 -5.8 16_556 . . 16_556 ?
C6 C7 C8 C15 107.9(7) 9 . . 16_556 ?
C6 C7 C8 C15 8.8 24 . . 16_556 ?
C6 C7 C8 C15 112(4) 16_556 . . 16_556 ?
C6 C7 C8 C15 -3.1 . . . 16_556 ?
C7 C7 C8 C9 -132.5(11) 9 . . 24 ?
C8 C7 C8 C9 47.4 24 . . 24 ?
C8 C7 C8 C9 -48.58(7) 9 . . 24 ?
C8 C7 C8 C9 -65.2 16_556 . . 24 ?
C6 C7 C8 C9 48.5(8) 9 . . 24 ?
C6 C7 C8 C9 -50.5 24 . . 24 ?
C6 C7 C8 C9 53(4) 16_556 . . 24 ?
C6 C7 C8 C9 -62.5 . . . 24 ?
C7 C7 C8 C5 104.7(10) 9 . . 16_556 ?
C8 C7 C8 C5 -75.4 24 . . 16_556 ?
C8 C7 C8 C5 -171.38(10) 9 . . 16_556 ?
C8 C7 C8 C5 172.0 16_556 . . 16_556 ?
C6 C7 C8 C5 -74.3(8) 9 . . 16_556 ?
C6 C7 C8 C5 -173.3 24 . . 16_556 ?
C6 C7 C8 C5 -70(4) 16_556 . . 16_556 ?
C6 C7 C8 C5 174.7 . . . 16_556 ?
C7 C7 C8 C15 -131.3(12) 9 . . 9 ?
C8 C7 C8 C15 48.71(16) 24 . . 9 ?
C8 C7 C8 C15 -47.31(9) 9 . . 9 ?
C8 C7 C8 C15 -63.92(16) 16_556 . . 9 ?
C6 C7 C8 C15 49.8(6) 9 . . 9 ?
C6 C7 C8 C15 -49.27(16) 24 . . 9 ?
C6 C7 C8 C15 54(3) 16_556 . . 9 ?
C6 C7 C8 C15 -61.23(16) . . . 9 ?
C6 C8 C9 C15 16(2) 16_556 . . 16_556 ?
C6 C8 C9 C15 -27(2) 9 . . 16_556 ?
C8 C8 C9 C15 -50(4) 24 . . 16_556 ?
C7 C8 C9 C15 -151(4) 9 . . 16_556 ?
C7 C8 C9 C15 -139(4) . . . 16_556 ?
C9 C8 C9 C15 -50(4) 24 . . 16_556 ?
C5 C8 C9 C15 46(4) 16_556 . . 16_556 ?
C15 C8 C9 C15 -47(3) 9 . . 16_556 ?
C6 C8 C9 C6 -42.6 9 . . 16_556 ?
C8 C8 C9 C6 -65.6(15) 24 . . 16_556 ?
C7 C8 C9 C6 -166.3(16) 9 . . 16_556 ?
C7 C8 C9 C6 -154.9(15) . . . 16_556 ?
C15 C8 C9 C6 -16(2) 16_556 . . 16_556 ?
C9 C8 C9 C6 -65.6(15) 24 . . 16_556 ?
C5 C8 C9 C6 30.1(16) 16_556 . . 16_556 ?
C15 C8 C9 C6 -62.6(11) 9 . . 16_556 ?
C6 C8 C9 C10 155.1(15) 16_556 . . . ?
C6 C8 C9 C10 112.5(15) 9 . . . ?
C8 C8 C9 C10 89.5 24 . . . ?
C7 C8 C9 C10 -11.21(8) 9 . . . ?
C7 C8 C9 C10 0.1 . . . . ?
C15 C8 C9 C10 139(4) 16_556 . . . ?
C9 C8 C9 C10 89.5 24 . . . ?
C5 C8 C9 C10 -174.9 16_556 . . . ?
C15 C8 C9 C10 92.5(4) 9 . . . ?
C6 C8 C9 C15 62.6(11) 16_556 . . 9 ?
C6 C8 C9 C15 20.0(11) 9 . . 9 ?
C8 C8 C9 C15 -3.0(4) 24 . . 9 ?
C7 C8 C9 C15 -103.7(5) 9 . . 9 ?
C7 C8 C9 C15 -92.4(4) . . . 9 ?
C15 C8 C9 C15 47(3) 16_556 . . 9 ?
C9 C8 C9 C15 -3.0(4) 24 . . 9 ?
C5 C8 C9 C15 92.6(4) 16_556 . . 9 ?
C6 C8 C9 C9 65.6(15) 16_556 . . 24 ?
C6 C8 C9 C9 23.0(15) 9 . . 24 ?
C8 C8 C9 C9 0.0 24 . . 24 ?
C7 C8 C9 C9 -100.69(8) 9 . . 24 ?
C7 C8 C9 C9 -89.3 . . . 24 ?
C15 C8 C9 C9 50(4) 16_556 . . 24 ?
C5 C8 C9 C9 95.6 16_556 . . 24 ?
C15 C8 C9 C9 3.0(4) 9 . . 24 ?
C6 C8 C9 C6 42.6 16_556 . . 9 ?
C8 C8 C9 C6 -23.0(15) 24 . . 9 ?
C7 C8 C9 C6 -123.7(16) 9 . . 9 ?
C7 C8 C9 C6 -112.3(15) . . . 9 ?
C15 C8 C9 C6 27(2) 16_556 . . 9 ?
C9 C8 C9 C6 -23.0(15) 24 . . 9 ?
C5 C8 C9 C6 72.7(15) 16_556 . . 9 ?
C15 C8 C9 C6 -20.0(11) 9 . . 9 ?
C6 C8 C9 C14 -19.6(15) 16_556 . . 16_556 ?
C6 C8 C9 C14 -62.1(14) 9 . . 16_556 ?
C8 C8 C9 C14 -85.1 24 . . 16_556 ?
C7 C8 C9 C14 174.18(11) 9 . . 16_556 ?
C7 C8 C9 C14 -174.5 . . . 16_556 ?
C15 C8 C9 C14 -35(4) 16_556 . . 16_556 ?
C9 C8 C9 C14 -85.1 24 . . 16_556 ?
C5 C8 C9 C14 10.51(7) 16_556 . . 16_556 ?
C15 C8 C9 C14 -82.1(4) 9 . . 16_556 ?
C6 C8 C9 C8 65.6(15) 16_556 . . 24 ?
C6 C8 C9 C8 23.0(15) 9 . . 24 ?
C7 C8 C9 C8 -100.68(8) 9 . . 24 ?
C7 C8 C9 C8 -89.3 . . . 24 ?
C15 C8 C9 C8 50(4) 16_556 . . 24 ?
C9 C8 C9 C8 0.0 24 . . 24 ?
C5 C8 C9 C8 95.7 16_556 . . 24 ?
C15 C8 C9 C8 3.0(4) 9 . . 24 ?
C15 C9 C10 C9 155.2(10) 16_556 . . 16_556 ?
C6 C9 C10 C9 5.7 16_556 . . 16_556 ?
C8 C9 C10 C9 2.5 . . . 16_556 ?
C15 C9 C10 C9 77.3(2) 9 . . 16_556 ?
C9 C9 C10 C9 72.0 24 . . 16_556 ?
C6 C9 C10 C9 17.40(7) 9 . . 16_556 ?
C14 C9 C10 C9 177.8 16_556 . . 16_556 ?
C8 C9 C10 C9 16.1 24 . . 16_556 ?
C15 C9 C10 C11 -27.4(10) 16_556 . . . ?
C6 C9 C10 C11 -176.8 16_556 . . . ?
C8 C9 C10 C11 180.0 . . . . ?
C15 C9 C10 C11 -105.2(2) 9 . . . ?
C9 C9 C10 C11 -110.5 24 . . . ?
C6 C9 C10 C11 -165.11(7) 9 . . . ?
C14 C9 C10 C11 -4.7 16_556 . . . ?
C8 C9 C10 C11 -166.4 24 . . . ?
C6 C9 C10 C15 -149.4(9) 16_556 . . 16_556 ?
C8 C9 C10 C15 -152.7(10) . . . 16_556 ?
C15 C9 C10 C15 -77.8(8) 9 . . 16_556 ?
C9 C9 C10 C15 -83.2(10) 24 . . 16_556 ?
C6 C9 C10 C15 -137.8(9) 9 . . 16_556 ?
C14 C9 C10 C15 22.6(10) 16_556 . . 16_556 ?
C8 C9 C10 C15 -139.1(10) 24 . . 16_556 ?
C15 C9 C10 C15 152.7(10) 16_556 . . . ?
C6 C9 C10 C15 3.2 16_556 . . . ?
C8 C9 C10 C15 0.0 . . . . ?
C15 C9 C10 C15 74.8(2) 9 . . . ?
C9 C9 C10 C15 69.5 24 . . . ?
C6 C9 C10 C15 14.90(7) 9 . . . ?
C14 C9 C10 C15 175.3 16_556 . . . ?
C8 C9 C10 C15 13.6 24 . . . ?
C15 C9 C10 C10 83.2(8) 16_556 . . 9 ?
C6 C9 C10 C10 -66.24(12) 16_556 . . 9 ?
C8 C9 C10 C10 -69.49(14) . . . 9 ?
C15 C9 C10 C10 5.35(6) 9 . . 9 ?
C9 C9 C10 C10 0.00(14) 24 . . 9 ?
C6 C9 C10 C10 -54.58(7) 9 . . 9 ?
C14 C9 C10 C10 105.80(13) 16_556 . . 9 ?
C8 C9 C10 C10 -55.88(14) 24 . . 9 ?
C9 C10 C11 C12 0.1 . . . 16_556 ?
C9 C10 C11 C12 177.4 16_556 . . 16_556 ?
C15 C10 C11 C12 -2.6 16_556 . . 16_556 ?
C15 C10 C11 C12 -179.9 . . . 16_556 ?
C10 C10 C11 C12 -91.2(3) 9 . . 16_556 ?
C9 C10 C11 C12 -177.4 . . . . ?
C9 C10 C11 C12 -0.1 16_556 . . . ?
C15 C10 C11 C12 179.9 16_556 . . . ?
C15 C10 C11 C12 2.6 . . . . ?
C10 C10 C11 C12 91.2(3) 9 . . . ?
C12 C11 C12 C11 -5.6 16_556 . . 7 ?
C10 C11 C12 C11 172.1 . . . 7 ?
C12 C11 C12 C13 177.3 16_556 . . . ?
C10 C11 C12 C13 -5.0 . . . . ?
C11 C11 C12 C13 -177.1 7 . . . ?
C11 C12 C13 C14 4.9 . . . . ?
C13 C12 C13 C14 -172.2 22 . . . ?
C11 C12 C13 C13 177.2 . . . 22 ?
C12 C13 C14 C15 -2.5 . . . . ?
C12 C13 C14 C9 0.0 . . . 16_556 ?
C12 C13 C14 C14 -93.0 . . . 24 ?
C13 C14 C15 C9 122(4) . . . 16_556 ?
C14 C14 C15 C9 -128(4) 24 . . 16_556 ?
C13 C14 C15 C15 -110.5 . . . 24 ?
C9 C14 C15 C15 128(4) 16_556 . . 24 ?
C14 C14 C15 C15 0.0 24 . . 24 ?
C13 C14 C15 C9 -112.8(2) . . . 9 ?
C9 C14 C15 C9 125(4) 16_556 . . 9 ?
C14 C14 C15 C9 -2.2(2) 24 . . 9 ?
C13 C14 C15 C6 180.0 . . . . ?
C9 C14 C15 C6 58(4) 16_556 . . . ?
C14 C14 C15 C6 -69.5 24 . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C9 C14 C15 C10 -122(4) 16_556 . . . ?
C14 C14 C15 C10 110.5 24 . . . ?
C13 C14 C15 C8 177.3 . . . 16_556 ?
C9 C14 C15 C8 55(4) 16_556 . . 16_556 ?
C14 C14 C15 C8 -72.1 24 . . 16_556 ?
C13 C14 C15 C6 -169.1 . . . 24 ?
C9 C14 C15 C6 69(4) 16_556 . . 24 ?
C14 C14 C15 C6 -58.6 24 . . 24 ?
C13 C14 C15 C8 -168.56(5) . . . 9 ?
C9 C14 C15 C8 70(4) 16_556 . . 9 ?
C14 C14 C15 C8 -58.02(5) 24 . . 9 ?
C8 C6 C15 C9 -14(2) 16_556 . . 16_556 ?
C6 C6 C15 C9 -128(4) 24 . . 16_556 ?
C8 C6 C15 C9 -100(5) 9 . . 16_556 ?
C7 C6 C15 C9 -27(4) 9 . . 16_556 ?
C7 C6 C15 C9 -36(4) . . . 16_556 ?
C9 C6 C15 C9 -124(4) 9 . . 16_556 ?
C5 C6 C15 C9 132(4) . . . 16_556 ?
C15 C6 C15 C9 -128(4) 24 . . 16_556 ?
C8 C6 C15 C15 113.1(15) 16_556 . . 24 ?
C6 C6 C15 C15 0.0 24 . . 24 ?
C8 C6 C15 C15 27.6(17) 9 . . 24 ?
C9 C6 C15 C15 128(4) 16_556 . . 24 ?
C7 C6 C15 C15 100.92(8) 9 . . 24 ?
C7 C6 C15 C15 91.0 . . . 24 ?
C9 C6 C15 C15 3.4(4) 9 . . 24 ?
C5 C6 C15 C15 -100.2 . . . 24 ?
C8 C6 C15 C9 109.7(19) 16_556 . . 9 ?
C6 C6 C15 C9 -3.4(4) 24 . . 9 ?
C8 C6 C15 C9 24.1(12) 9 . . 9 ?
C9 C6 C15 C9 124(4) 16_556 . . 9 ?
C7 C6 C15 C9 97.5(5) 9 . . 9 ?
C7 C6 C15 C9 87.6(4) . . . 9 ?
C5 C6 C15 C9 -103.6(4) . . . 9 ?
C15 C6 C15 C9 -3.4(4) 24 . . 9 ?
C8 C6 C15 C14 -158.1(15) 16_556 . . . ?
C6 C6 C15 C14 88.9 24 . . . ?
C8 C6 C15 C14 116.4(17) 9 . . . ?
C9 C6 C15 C14 -144(4) 16_556 . . . ?
C7 C6 C15 C14 -170.23(8) 9 . . . ?
C7 C6 C15 C14 179.9 . . . . ?
C9 C6 C15 C14 92.3(4) 9 . . . ?
C5 C6 C15 C14 -11.3 . . . . ?
C15 C6 C15 C14 88.8 24 . . . ?
C8 C6 C15 C10 22.0(15) 16_556 . . . ?
C6 C6 C15 C10 -91.1 24 . . . ?
C8 C6 C15 C10 -63.6(17) 9 . . . ?
C9 C6 C15 C10 36(4) 16_556 . . . ?
C7 C6 C15 C10 9.78(8) 9 . . . ?
C7 C6 C15 C10 -0.1 . . . . ?
C9 C6 C15 C10 -87.7(4) 9 . . . ?
C5 C6 C15 C10 168.7 . . . . ?
C15 C6 C15 C10 -91.1 24 . . . ?
C6 C6 C15 C8 -113.1(15) 24 . . 16_556 ?
C8 C6 C15 C8 -86(3) 9 . . 16_556 ?
C9 C6 C15 C8 14(2) 16_556 . . 16_556 ?
C7 C6 C15 C8 -12.2(14) 9 . . 16_556 ?
C7 C6 C15 C8 -22.1(15) . . . 16_556 ?
C9 C6 C15 C8 -109.7(19) 9 . . 16_556 ?
C5 C6 C15 C8 146.7(15) . . . 16_556 ?
C15 C6 C15 C8 -113.1(15) 24 . . 16_556 ?
C8 C6 C15 C6 113.1(15) 16_556 . . 24 ?
C8 C6 C15 C6 27.6(16) 9 . . 24 ?
C9 C6 C15 C6 128(4) 16_556 . . 24 ?
C7 C6 C15 C6 100.91(8) 9 . . 24 ?
C7 C6 C15 C6 91.0 . . . 24 ?
C9 C6 C15 C6 3.4(4) 9 . . 24 ?
C5 C6 C15 C6 -100.2 . . . 24 ?
C15 C6 C15 C6 0.0 24 . . 24 ?
C8 C6 C15 C8 86(3) 16_556 . . 9 ?
C6 C6 C15 C8 -27.6(16) 24 . . 9 ?
C9 C6 C15 C8 100(5) 16_556 . . 9 ?
C7 C6 C15 C8 73.4(17) 9 . . 9 ?
C7 C6 C15 C8 63.5(17) . . . 9 ?
C9 C6 C15 C8 -24.1(12) 9 . . 9 ?
C5 C6 C15 C8 -127.8(17) . . . 9 ?
C15 C6 C15 C8 -27.6(17) 24 . . 9 ?
C9 C10 C15 C9 26.0(10) . . . 16_556 ?
C11 C10 C15 C9 -154.0(10) . . . 16_556 ?
C15 C10 C15 C9 28.8(10) 16_556 . . 16_556 ?
C10 C10 C15 C9 95.8(11) 9 . . 16_556 ?
C9 C10 C15 C15 -69.8 . . . 24 ?
C9 C10 C15 C15 -95.8(10) 16_556 . . 24 ?
C11 C10 C15 C15 110.2 . . . 24 ?
C15 C10 C15 C15 -66.9 16_556 . . 24 ?
C10 C10 C15 C15 0.00(12) 9 . . 24 ?
C9 C10 C15 C9 -64.52(16) . . . 9 ?
C9 C10 C15 C9 -90.5(11) 16_556 . . 9 ?
C11 C10 C15 C9 115.50(16) . . . 9 ?
C15 C10 C15 C9 -61.66(16) 16_556 . . 9 ?
C10 C10 C15 C9 5.3 9 . . 9 ?
C9 C10 C15 C14 180.0 . . . . ?
C9 C10 C15 C14 154.0(10) 16_556 . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C15 C10 C15 C14 -177.1 16_556 . . . ?
C10 C10 C15 C14 -110.20(12) 9 . . . ?
C9 C10 C15 C6 0.0 . . . . ?
C9 C10 C15 C6 -26.0(10) 16_556 . . . ?
C11 C10 C15 C6 -180.0 . . . . ?
C15 C10 C15 C6 2.9 16_556 . . . ?
C10 C10 C15 C6 69.79(12) 9 . . . ?
C9 C10 C15 C8 2.3 . . . 16_556 ?
C9 C10 C15 C8 -23.7(10) 16_556 . . 16_556 ?
C11 C10 C15 C8 -177.7 . . . 16_556 ?
C15 C10 C15 C8 5.2 16_556 . . 16_556 ?
C10 C10 C15 C8 72.11(14) 9 . . 16_556 ?
C9 C10 C15 C6 -10.6 . . . 24 ?
C9 C10 C15 C6 -36.5(10) 16_556 . . 24 ?
C11 C10 C15 C6 169.5 . . . 24 ?
C15 C10 C15 C6 -7.7 16_556 . . 24 ?
C10 C10 C15 C6 59.24(12) 9 . . 24 ?
C9 C10 C15 C8 -10.0 . . . 9 ?
C9 C10 C15 C8 -36.0(10) 16_556 . . 9 ?
C11 C10 C15 C8 170.0 . . . 9 ?
C15 C10 C15 C8 -7.2 16_556 . . 9 ?
C10 C10 C15 C8 59.75(10) 9 . . 9 ?

_refine_diff_density_max         0.902
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.073


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.035 -0.025 0.004 4101 1028 ' '
_platon_squeeze_details          
; the residual electron density of 1028 electrons per unit cell was tentatively assigned to 4 DMF and 1 H2O, which were mainly established according to the elemental analysis
;

_vrf_CHEMW03_ZJNU-71             
;
PROBLEM:  The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
           From the CIF: _cell_formula_units_Z                    6
           From the CIF: _chemical_formula_weight           925.87
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   26.00  312.29
           H         1.01   15.00   15.12
           Cu       63.55    2.00  127.09
           N        14.01    0.00    0.00
           O        16.00   10.00  159.99
           Calculated formula weight              614.49

RESPONSE: The empirical formula contains the lattice molecules.
;


_vrf_PLAT230_ZJNU-71             
;
PROBLEM: Hirshfeld Test Diff for    O2     --  C1      ..       13.5 s.u. 
RESPONSE: Quality of the data is not enough to get good anisotropic
displacement parameters.
;

_vrf_PLAT242_ZJNU-71             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Cu1 Check 
RESPONSE: Crystal had very week diffraction, therefore not many high angle
reflections have been detected. Quality of the data is not enough to get
high anisotropic displacement parameters.
;

# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dp
_database_code_depnum_ccdc_archive 'CCDC 1586100'
_audit_update_record             
;
2017-11-17 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 Cu2 O11'
_chemical_formula_weight         659.52

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P63/mmc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'y, x, z-1/2'
'-x+y, y, z'
'-x, -x+y, z-1/2'
'-y, -x, z'
'x-y, -y, z-1/2'
'x, x-y, z'

_cell_length_a                   18.6674(3)
_cell_length_b                   18.6674(3)
_cell_length_c                   23.4138(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7065.9(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    36411
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2004
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7533
_exptl_absorpt_correction_T_max  0.8877
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36411
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3032
_reflns_number_gt                2262
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1810P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3032
_refine_ls_number_parameters     131
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.2471
_refine_ls_wR_factor_gt          0.2290
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.04624(3) 0.523122(15) -0.04695(2) 0.0497(3) Uani 1 2 d S . .
O1 O 0.11140(13) 0.48251(15) -0.00758(12) 0.0646(7) Uani 1 1 d . . .
O2 O 0.03123(14) 0.44109(15) 0.07135(12) 0.0652(7) Uani 1 1 d . . .
O3 O 0.0302(8) 0.1893(8) 0.3531(6) 0.103(6) Uani 0.25 1 d PD . .
O1W O 0.1119(4) 0.55594(19) -0.1256(2) 0.134(2) Uani 1 2 d S . .
H1WB H 0.1102 0.5138 -0.1404 0.160 Uiso 0.50 1 d PR . .
H1WA H 0.1623 0.5922 -0.1197 0.160 Uiso 0.50 1 d PR . .
C1 C 0.0929(2) 0.4521(2) 0.04184(16) 0.0565(8) Uani 1 1 d U . .
C2 C 0.14809(18) 0.4251(2) 0.06772(16) 0.0547(8) Uani 1 1 d U . .
C3 C 0.22325(14) 0.4465(3) 0.04254(19) 0.0547(11) Uani 1 2 d SU . .
H3 H 0.2381 0.4762 0.0075 0.066 Uiso 1 2 calc SR . .
C4 C 0.1261(2) 0.3797(2) 0.11861(16) 0.0630(9) Uani 1 1 d U . .
H4 H 0.0773 0.3704 0.1378 0.076 Uiso 1 1 calc R . .
C5 C 0.17349(9) 0.34699(19) 0.14288(18) 0.0661(12) Uani 1 2 d SU . .
C6 C 0.14385(9) 0.31066(19) 0.19293(18) 0.058(3) Uani 0.25 1 d PRU . .
C7 C 0.17875(9) 0.35761(19) 0.24269(18) 0.056(2) Uani 0.50 2 d SPRU . .
H7A H 0.2238 0.4098 0.2409 0.067 Uiso 0.25 1 d PR . .
C8 C 0.14742(9) 0.31568(19) 0.29650(18) 0.0664(17) Uani 0.25 1 d PRU . .
C9 C 0.08182(9) 0.23654(19) 0.29944(18) 0.0664(17) Uani 0.25 1 d PRU . .
C10 C 0.04433(9) 0.19094(19) 0.24999(18) 0.076(3) Uani 0.50 2 d SPRU . .
C11 C -0.02348(9) 0.10910(19) 0.24999(18) 0.107(4) Uani 0.50 2 d SPRU . .
H11A H -0.0476 0.0849 0.2874 0.128 Uiso 0.25 1 d PR . .
C12 C -0.05838(9) 0.05833(19) 0.20061(18) 0.123(5) Uani 0.50 2 d SPRU . .
H12A H -0.0994 0.0028 0.2022 0.147 Uiso 0.25 1 d PR . .
C13 C -0.02705(9) 0.10409(19) 0.14680(18) 0.104(5) Uani 0.25 1 d PRU . .
H13A H -0.0533 0.0766 0.1118 0.124 Uiso 0.25 1 d PR . .
C14 C 0.03854(9) 0.18323(19) 0.14386(18) 0.090(7) Uani 0.25 1 d PRU . .
H14A H 0.0593 0.2080 0.1071 0.108 Uiso 0.25 1 d PR . .
C15 C 0.07604(9) 0.22883(19) 0.19442(18) 0.0664(17) Uani 0.25 1 d PRU . .
C16 C 0.0850(10) 0.170(2) 0.3896(12) 0.241(18) Uani 0.50 2 d SPDU . .
H16A H 0.1265 0.2197 0.4062 0.290 Uiso 0.25 1 d PR . .
H16B H 0.1136 0.1511 0.3641 0.290 Uiso 0.25 1 d PR . .
C17 C 0.0552(11) 0.110(2) 0.4402(14) 0.36(3) Uani 0.50 2 d SPDU . .
H17A H 0.1009 0.1029 0.4571 0.547 Uiso 0.25 1 d PR . .
H17B H 0.0292 0.1216 0.4686 0.547 Uiso 0.25 1 d PR . .
H17C H 0.0159 0.0517 0.4256 0.547 Uiso 0.25 1 d PR . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 1.956(2) 24_565 ?
Cu1 O1 1.956(2) . ?
Cu1 O2 1.957(2) 13_565 ?
Cu1 O2 1.957(2) 12 ?
Cu1 O1W 2.125(5) . ?
Cu1 Cu1 2.6588(11) 13_565 ?
O1 C1 1.259(4) . ?
O2 C1 1.268(4) . ?
O2 Cu1 1.957(2) 13_565 ?
O3 C14 0.243(17) 16_556 ?
O3 C15 1.373(16) 16_556 ?
O3 C13 1.404(12) 16_556 ?
O3 C16 1.508(14) . ?
O3 C9 1.561(14) . ?
O1W H1WB 0.8457 . ?
O1W H1WA 0.8513 . ?
C1 C2 1.483(5) . ?
C2 C3 1.384(4) . ?
C2 C4 1.400(5) . ?
C3 C2 1.384(4) 20 ?
C3 H3 0.9500 . ?
C4 C5 1.421(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.3282 . ?
C5 C6 1.3282 20 ?
C5 C4 1.421(4) 20 ?
C5 C8 1.519(8) 16_556 ?
C5 C8 1.519(8) 11 ?
C6 C8 0.261(8) 16_556 ?
C6 C6 0.4285 20 ?
C6 C8 0.485(4) 11 ?
C6 C9 1.2981(12) 16_556 ?
C6 C7 1.4067 . ?
C6 C15 1.4154 . ?
C6 C9 1.5060(10) 11 ?
C6 C15 1.6178 20 ?
C6 C7 1.701(8) 16_556 ?
C7 C7 0.342(8) 16_556 ?
C7 C8 1.158(7) 11 ?
C7 C8 1.157(7) 16_556 ?
C7 C6 1.4070 20 ?
C7 C8 1.4439 20 ?
C7 C8 1.4437 . ?
C7 C6 1.701(8) 11 ?
C7 C6 1.701(8) 16_556 ?
C7 H7A 0.9157 . ?
C8 C6 0.261(8) 16_556 ?
C8 C8 0.3889 20 ?
C8 C6 0.485(4) 11 ?
C8 C7 1.157(7) 16_556 ?
C8 C9 1.3703 . ?
C8 C15 1.5129(12) 16_556 ?
C8 C5 1.519(8) 16_556 ?
C8 C9 1.5514 20 ?
C8 C15 1.6870(11) 11 ?
C9 C15 0.194(6) 16_556 ?
C9 C6 1.2981(12) 16_556 ?
C9 C9 1.3607 20 ?
C9 C10 1.3998 . ?
C9 C15 1.4096 11 ?
C9 C6 1.5060(10) 11 ?
C9 C8 1.5514 20 ?
C9 C14 1.613(7) 16_556 ?
C10 C9 1.399(7) 16_556 ?
C10 C11 1.4151 . ?
C10 C15 1.458(8) 16_556 ?
C10 C15 1.4575 . ?
C10 C10 1.9092 20 ?
C11 C12 1.429(7) 16_556 ?
C11 C12 1.4289 . ?
C11 C11 1.598(5) 7 ?
C11 H11A 0.9856 . ?
C12 C11 1.429(8) 7 ?
C12 C13 1.4695 . ?
C12 C13 1.469(3) 22 ?
C12 H12A 0.9323 . ?
C13 C14 1.3702 . ?
C13 O3 1.404(12) 16_556 ?
C13 C13 1.438(5) 22 ?
C13 C16 2.01(3) 16_556 ?
C13 H13A 0.9612 . ?
C14 O3 0.243(17) 16_556 ?
C14 C16 1.282(15) 16_556 ?
C14 C15 1.4213 . ?
C14 C9 1.613(7) 16_556 ?
C14 C14 1.9814 20 ?
C14 H14A 0.9616 . ?
C15 C9 0.194(6) 16_556 ?
C15 O3 1.373(16) 16_556 ?
C15 C9 1.4096 11 ?
C15 C15 1.4326 20 ?
C15 C8 1.5129(12) 16_556 ?
C15 C6 1.6178 20 ?
C15 C8 1.6870(11) 11 ?
C16 C14 1.282(15) 16_556 ?
C16 C14 1.282(15) 11 ?
C16 O3 1.507(14) 20 ?
C16 C17 1.526(19) . ?
C16 C13 2.01(3) 16_556 ?
C16 C13 2.01(3) 11 ?
C16 H16A 0.9441 . ?
C16 H16B 0.9771 . ?
C17 H17A 1.0115 . ?
C17 H17B 0.9075 . ?
C17 H17C 1.0271 . ?

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 88.61(15) 24_565 . ?
O1 Cu1 O2 89.18(11) 24_565 13_565 ?
O1 Cu1 O2 168.15(11) . 13_565 ?
O1 Cu1 O2 168.15(11) 24_565 12 ?
O1 Cu1 O2 89.18(11) . 12 ?
O2 Cu1 O2 90.61(15) 13_565 12 ?
O1 Cu1 O1W 98.01(16) 24_565 . ?
O1 Cu1 O1W 98.01(16) . . ?
O2 Cu1 O1W 93.83(16) 13_565 . ?
O2 Cu1 O1W 93.83(16) 12 . ?
O1 Cu1 Cu1 85.02(8) 24_565 13_565 ?
O1 Cu1 Cu1 85.02(8) . 13_565 ?
O2 Cu1 Cu1 83.20(8) 13_565 13_565 ?
O2 Cu1 Cu1 83.20(8) 12 13_565 ?
O1W Cu1 Cu1 175.7(2) . 13_565 ?
C1 O1 Cu1 121.6(2) . . ?
C1 O2 Cu1 123.5(2) . 13_565 ?
C14 O3 C15 97(4) 16_556 16_556 ?
C14 O3 C13 77(3) 16_556 16_556 ?
C15 O3 C13 121.8(12) 16_556 16_556 ?
C14 O3 C16 20(3) 16_556 . ?
C15 O3 C16 105.9(14) 16_556 . ?
C13 O3 C16 87.3(15) 16_556 . ?
C14 O3 C9 98(4) 16_556 . ?
C15 O3 C9 1.79(11) 16_556 . ?
C13 O3 C9 123.1(11) 16_556 . ?
C16 O3 C9 107.0(13) . . ?
Cu1 O1W H1WB 109.9 . . ?
Cu1 O1W H1WA 109.8 . . ?
H1WB O1W H1WA 108.5 . . ?
O1 C1 O2 126.6(3) . . ?
O1 C1 C2 116.6(3) . . ?
O2 C1 C2 116.8(3) . . ?
C3 C2 C4 119.0(3) . . ?
C3 C2 C1 120.3(3) . . ?
C4 C2 C1 120.7(3) . . ?
C2 C3 C2 120.8(5) . 20 ?
C2 C3 H3 119.6 . . ?
C2 C3 H3 119.6 20 . ?
C2 C4 C5 123.0(3) . . ?
C2 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C6 C5 C6 18.6 . 20 ?
C6 C5 C4 130.7(2) . 20 ?
C6 C5 C4 112.5(2) 20 20 ?
C6 C5 C4 112.5(2) . . ?
C6 C5 C4 130.7(2) 20 . ?
C4 C5 C4 113.7(4) 20 . ?
C6 C5 C8 7.18(11) . 16_556 ?
C6 C5 C8 18.0 20 16_556 ?
C4 C5 C8 127.2(3) 20 16_556 ?
C4 C5 C8 113.0(2) . 16_556 ?
C6 C5 C8 18.0 . 11 ?
C6 C5 C8 7.18(11) 20 11 ?
C4 C5 C8 113.0(2) 20 11 ?
C4 C5 C8 127.2(3) . 11 ?
C8 C5 C8 14.71(8) 16_556 11 ?
C8 C6 C6 85.65(14) 16_556 20 ?
C8 C6 C8 53.2(7) 16_556 11 ?
C6 C6 C8 32.5(8) 20 11 ?
C8 C6 C9 100.6(10) 16_556 16_556 ?
C6 C6 C9 111.0 20 16_556 ?
C8 C6 C9 112.8(6) 11 16_556 ?
C8 C6 C5 133.3(6) 16_556 . ?
C6 C6 C5 80.7 20 . ?
C8 C6 C5 103.9(8) 11 . ?
C9 C6 C5 126.0(4) 16_556 . ?
C8 C6 C7 15.4(6) 16_556 . ?
C6 C6 C7 81.3 20 . ?
C8 C6 C7 50.1(7) 11 . ?
C9 C6 C7 116.0(4) 16_556 . ?
C5 C6 C7 117.9 . . ?
C8 C6 C15 107.1(6) 16_556 . ?
C6 C6 C15 110.8 20 . ?
C8 C6 C15 116.3(3) 11 . ?
C9 C6 C15 6.5(4) 16_556 . ?
C5 C6 C15 119.5 . . ?
C7 C6 C15 122.5 . . ?
C8 C6 C9 95.2(7) 16_556 11 ?
C6 C6 C9 53.6 20 11 ?
C8 C6 C9 64.64(5) 11 11 ?
C9 C6 C9 57.5 16_556 11 ?
C5 C6 C9 111.1(3) . 11 ?
C7 C6 C9 103.9(3) . 11 ?
C15 C6 C9 57.6 . 11 ?
C8 C6 C15 101.0(4) 16_556 20 ?
C6 C6 C15 54.9 20 20 ?
C8 C6 C15 68.95(18) 11 20 ?
C9 C6 C15 56.5 16_556 20 ?
C5 C6 C15 106.7 . 20 ?
C7 C6 C15 109.6 . 20 ?
C15 C6 C15 55.9 . 20 ?
C9 C6 C15 5.8(3) 11 20 ?
C8 C6 C7 9.0(5) 16_556 16_556 ?
C6 C6 C7 82.8 20 16_556 ?
C8 C6 C7 50.7(7) 11 16_556 ?
C9 C6 C7 109.6(5) 16_556 16_556 ?
C5 C6 C7 124.35(13) . 16_556 ?
C7 C6 C7 6.47(13) . 16_556 ?
C15 C6 C7 116.08(13) . 16_556 ?
C9 C6 C7 100.1(4) 11 16_556 ?
C15 C6 C7 105.88(8) 20 16_556 ?
C7 C7 C8 142.5(3) 16_556 11 ?
C7 C7 C8 142.5(3) 16_556 16_556 ?
C8 C7 C8 19.34(12) 11 16_556 ?
C7 C7 C6 145.9 16_556 20 ?
C8 C7 C6 3.4(3) 11 20 ?
C8 C7 C6 18.73(10) 16_556 20 ?
C7 C7 C6 145.9 16_556 . ?
C8 C7 C6 18.74(10) 11 . ?
C8 C7 C6 3.4(3) 16_556 . ?
C6 C7 C6 17.5 20 . ?
C7 C7 C8 29.2 16_556 20 ?
C8 C7 C8 113.2(3) 11 20 ?
C8 C7 C8 116.1(2) 16_556 20 ?
C6 C7 C8 116.7 20 20 ?
C6 C7 C8 119.3 . 20 ?
C7 C7 C8 29.2 16_556 . ?
C8 C7 C8 116.1(2) 11 . ?
C8 C7 C8 113.2(3) 16_556 . ?
C6 C7 C8 119.3 20 . ?
C6 C7 C8 116.7 . . ?
C8 C7 C8 15.5 20 . ?
C7 C7 C6 27.63(13) 16_556 11 ?
C8 C7 C6 114.82(12) 11 11 ?
C8 C7 C6 117.55(12) 16_556 11 ?
C6 C7 C6 118.27(13) 20 11 ?
C6 C7 C6 120.81(12) . 11 ?
C8 C7 C6 1.62(13) 20 11 ?
C8 C7 C6 15.0 . 11 ?
C7 C7 C6 27.61(14) 16_556 16_556 ?
C8 C7 C6 117.54(12) 11 16_556 ?
C8 C7 C6 114.86(12) 16_556 16_556 ?
C6 C7 C6 120.81(12) 20 16_556 ?
C6 C7 C6 118.30(13) . 16_556 ?
C8 C7 C6 15.1 20 16_556 ?
C8 C7 C6 1.62(13) . 16_556 ?
C6 C7 C6 14.47(7) 11 16_556 ?
C7 C7 H7A 92.6 16_556 . ?
C8 C7 H7A 116.0 11 . ?
C8 C7 H7A 124.6 16_556 . ?
C6 C7 H7A 113.6 20 . ?
C6 C7 H7A 121.2 . . ?
C8 C7 H7A 114.8 20 . ?
C8 C7 H7A 121.6 . . ?
C6 C7 H7A 113.7 11 . ?
C6 C7 H7A 120.0 16_556 . ?
C6 C8 C8 94.35(13) 16_556 20 ?
C6 C8 C6 61.9(9) 16_556 11 ?
C8 C8 C6 32.5(8) 20 11 ?
C6 C8 C7 161.1(9) 16_556 16_556 ?
C8 C8 C7 80.37(6) 20 16_556 ?
C6 C8 C7 111.2(6) 11 16_556 ?
C6 C8 C9 68.6(6) 16_556 . ?
C8 C8 C9 110.8 20 . ?
C6 C8 C9 96.72(11) 11 . ?
C7 C8 C9 130.2(3) 16_556 . ?
C6 C8 C7 169.4(6) 16_556 . ?
C8 C8 C7 82.3 20 . ?
C6 C8 C7 114.3(7) 11 . ?
C7 C8 C7 8.3(3) 16_556 . ?
C9 C8 C7 122.0 . . ?
C6 C8 C15 63.4(3) 16_556 16_556 ?
C8 C8 C15 110.2 20 16_556 ?
C6 C8 C15 93.7(3) 11 16_556 ?
C7 C8 C15 135.4(6) 16_556 16_556 ?
C9 C8 C15 5.2(3) . 16_556 ?
C7 C8 C15 127.2(3) . 16_556 ?
C6 C8 C5 39.5(7) 16_556 16_556 ?
C8 C8 C5 82.6 20 16_556 ?
C6 C8 C5 58.1(8) 11 16_556 ?
C7 C8 C5 121.62(14) 16_556 16_556 ?
C9 C8 C5 108.03(11) . 16_556 ?
C7 C8 C5 129.91(11) . 16_556 ?
C15 C8 C5 102.8(4) 16_556 16_556 ?
C6 C8 C9 75.2(4) 16_556 20 ?
C8 C8 C9 55.7 20 20 ?
C6 C8 C9 50.5(4) 11 20 ?
C7 C8 C9 115.08(13) 16_556 20 ?
C9 C8 C9 55.1 . 20 ?
C7 C8 C9 110.5 . 20 ?
C15 C8 C9 54.8 16_556 20 ?
C5 C8 C9 99.27(6) 16_556 20 ?
C6 C8 C15 70.30(11) 16_556 11 ?
C8 C8 C15 57.3 20 11 ?
C6 C8 C15 48.77(12) 11 11 ?
C7 C8 C15 119.8(4) 16_556 11 ?
C9 C8 C15 53.7 . 11 ?
C7 C8 C15 115.4(3) . 11 ?
C15 C8 C15 52.9 16_556 11 ?
C5 C8 C15 95.2(3) 16_556 11 ?
C9 C8 C15 4.9(3) 20 11 ?
C15 C9 C6 124(2) 16_556 16_556 ?
C15 C9 C9 100.7(4) 16_556 20 ?
C6 C9 C9 69.0 16_556 20 ?
C15 C9 C8 134.8(17) 16_556 . ?
C6 C9 C8 10.8(4) 16_556 . ?
C9 C9 C8 69.2 20 . ?
C15 C9 C10 103.8(17) 16_556 . ?
C6 C9 C10 132.1(4) 16_556 . ?
C9 C9 C10 101.3 20 . ?
C8 C9 C10 121.3 . . ?
C15 C9 C15 92.9(6) 16_556 11 ?
C6 C9 C15 73.25(6) 16_556 11 ?
C9 C9 C15 7.8(3) 20 11 ?
C8 C9 C15 74.7 . 11 ?
C10 C9 C15 103.4(3) . 11 ?
C15 C9 C6 122.3(19) 16_556 11 ?
C6 C9 C6 15.4 16_556 11 ?
C9 C9 C6 53.6 20 11 ?
C8 C9 C6 18.63(16) . 11 ?
C10 C9 C6 129.3(3) . 11 ?
C15 C9 C6 58.0 11 11 ?
C15 C9 C8 132.0(15) 16_556 20 ?
C6 C9 C8 16.7(2) 16_556 20 ?
C9 C9 C8 55.7 20 20 ?
C8 C9 C8 13.6 . 20 ?
C10 C9 C8 120.5 . 20 ?
C15 C9 C8 61.2 11 20 ?
C6 C9 C8 9.6(3) 11 20 ?
C15 C9 O3 12.8(12) 16_556 . ?
C6 C9 O3 117.5(6) 16_556 . ?
C9 C9 O3 109.5(6) 20 . ?
C8 C9 O3 128.0(4) . . ?
C10 C9 O3 110.1(4) . . ?
C15 C9 O3 101.9(7) 11 . ?
C6 C9 O3 119.5(5) 11 . ?
C8 C9 O3 128.9(4) 20 . ?
C15 C9 C14 7.8(15) 16_556 16_556 ?
C6 C9 C14 116.7(5) 16_556 16_556 ?
C9 C9 C14 101.1 20 16_556 ?
C8 C9 C14 127.48(17) . 16_556 ?
C10 C9 C14 111.21(17) . 16_556 ?
C15 C9 C14 93.4(3) 11 16_556 ?
C6 C9 C14 116.2(5) 11 16_556 ?
C8 C9 C14 125.85(16) 20 16_556 ?
O3 C9 C14 8.6(6) . 16_556 ?
C9 C10 C9 111.6(2) . 16_556 ?
C9 C10 C11 124.2 . . ?
C9 C10 C11 124.2(2) 16_556 . ?
C9 C10 C15 7.41(15) . 16_556 ?
C9 C10 C15 119.0 16_556 16_556 ?
C11 C10 C15 116.79(15) . 16_556 ?
C9 C10 C15 119.0 . . ?
C9 C10 C15 7.4(2) 16_556 . ?
C11 C10 C15 116.8 . . ?
C15 C10 C15 126.40(15) 16_556 . ?
C9 C10 C10 78.7 . 20 ?
C9 C10 C10 78.70(6) 16_556 20 ?
C11 C10 C10 110.8 . 20 ?
C15 C10 C10 80.6 16_556 20 ?
C15 C10 C10 80.6 . 20 ?
C10 C11 C12 125.5(2) . 16_556 ?
C10 C11 C12 125.5 . . ?
C12 C11 C12 108.0(2) 16_556 . ?
C10 C11 C11 170.8 . 7 ?
C12 C11 C11 55.96(11) 16_556 7 ?
C12 C11 C11 56.0(3) . 7 ?
C10 C11 H11A 116.9 . . ?
C12 C11 H11A 12.6 16_556 . ?
C12 C11 H11A 117.5 . . ?
C11 C11 H11A 62.7 7 . ?
C11 C12 C11 68.0(2) 7 . ?
C11 C12 C13 159.92(10) 7 . ?
C11 C12 C13 113.0 . . ?
C11 C12 C13 113.1(4) 7 22 ?
C11 C12 C13 159.90(6) . 22 ?
C13 C12 C13 58.60(18) . 22 ?
C11 C12 H12A 58.1 7 . ?
C11 C12 H12A 123.6 . . ?
C13 C12 H12A 123.2 . . ?
C13 C12 H12A 66.5 22 . ?
C14 C13 O3 10.0(7) . 16_556 ?
C14 C13 C13 170.4 . 22 ?
O3 C13 C13 161.3(7) 16_556 22 ?
C14 C13 C12 123.4 . . ?
O3 C13 C12 120.9(6) 16_556 . ?
C13 C13 C12 60.7 22 . ?
C14 C13 C16 39.1(7) . 16_556 ?
O3 C13 C16 48.5(8) 16_556 16_556 ?
C13 C13 C16 145.7(6) 22 16_556 ?
C12 C13 C16 135.2(8) . 16_556 ?
C14 C13 H13A 118.4 . . ?
O3 C13 H13A 120.1 16_556 . ?
C13 C13 H13A 58.5 22 . ?
C12 C13 H13A 118.2 . . ?
C16 C13 H13A 93.6 16_556 . ?
O3 C14 C16 156(4) 16_556 16_556 ?
O3 C14 C13 93(3) 16_556 . ?
C16 C14 C13 98.6(14) 16_556 . ?
O3 C14 C15 74(4) 16_556 . ?
C16 C14 C15 116.6(7) 16_556 . ?
C13 C14 C15 120.7 . . ?
O3 C14 C9 73(4) 16_556 16_556 ?
C16 C14 C9 116.4(7) 16_556 16_556 ?
C13 C14 C9 121.72(17) . 16_556 ?
C15 C14 C9 1.06(16) . 16_556 ?
O3 C14 C14 150(3) 16_556 20 ?
C16 C14 C14 39.4(8) 16_556 20 ?
C13 C14 C14 110.8 . 20 ?
C15 C14 C14 78.9 . 20 ?
C9 C14 C14 78.9 16_556 20 ?
O3 C14 H14A 103.5 16_556 . ?
C16 C14 H14A 52.9 16_556 . ?
C13 C14 H14A 119.4 . . ?
C15 C14 H14A 119.8 . . ?
C9 C14 H14A 118.8 16_556 . ?
C14 C14 H14A 80.7 20 . ?
C9 C15 O3 165.4(13) 16_556 16_556 ?
C9 C15 C9 71.55(10) 16_556 11 ?
O3 C15 C9 118.3(7) 16_556 11 ?
C9 C15 C6 49.5(17) 16_556 . ?
O3 C15 C6 122.7(5) 16_556 . ?
C9 C15 C6 64.4 11 . ?
C9 C15 C14 171.1(17) 16_556 . ?
O3 C15 C14 9.8(7) 16_556 . ?
C9 C15 C14 108.8(3) 11 . ?
C6 C15 C14 122.2 . . ?
C9 C15 C15 79.3(4) 16_556 20 ?
O3 C15 C15 110.7(7) 16_556 20 ?
C9 C15 C15 7.8(3) 11 20 ?
C6 C15 C15 69.2 . 20 ?
C14 C15 C15 101.1 . 20 ?
C9 C15 C10 68.8(17) 16_556 . ?
O3 C15 C10 118.1(5) 16_556 . ?
C9 C15 C10 96.2(3) 11 . ?
C6 C15 C10 118.2 . . ?
C14 C15 C10 119.6 . . ?
C15 C15 C10 99.4 20 . ?
C9 C15 C8 40.0(14) 16_556 16_556 ?
O3 C15 C8 131.9(7) 16_556 16_556 ?
C9 C15 C8 64.01(5) 11 16_556 ?
C6 C15 C8 9.5(3) . 16_556 ?
C14 C15 C8 131.7(3) . 16_556 ?
C15 C15 C8 69.8 20 16_556 ?
C10 C15 C8 108.7(3) . 16_556 ?
C9 C15 C6 51.9(16) 16_556 20 ?
O3 C15 C6 124.5(5) 16_556 20 ?
C9 C15 C6 50.2 11 20 ?
C6 C15 C6 14.3 . 20 ?
C14 C15 C6 121.1 . 20 ?
C15 C15 C6 54.9 20 20 ?
C10 C15 C6 117.2 . 20 ?
C8 C15 C6 17.39(17) 16_556 20 ?
C9 C15 C8 43.1(13) 16_556 11 ?
O3 C15 C8 132.9(6) 16_556 11 ?
C9 C15 C8 51.6 11 11 ?
C6 C15 C8 14.92(16) . 11 ?
C14 C15 C8 129.9(3) . 11 ?
C15 C15 C8 57.3 20 11 ?
C10 C15 C8 109.0(3) . 11 ?
C8 C15 C8 12.5 16_556 11 ?
C6 C15 C8 8.7(3) 20 11 ?
C14 C16 C14 101.2(17) 16_556 11 ?
C14 C16 O3 103.6(17) 16_556 20 ?
C14 C16 O3 3.7(7) 11 20 ?
C14 C16 O3 3.7(7) 16_556 . ?
C14 C16 O3 103.6(17) 11 . ?
O3 C16 O3 105.7(19) 20 . ?
C14 C16 C17 125.5(12) 16_556 . ?
C14 C16 C17 125.5(12) 11 . ?
O3 C16 C17 124.8(11) 20 . ?
O3 C16 C17 124.8(11) . . ?
C14 C16 C13 42.4(8) 16_556 16_556 ?
C14 C16 C13 113(2) 11 16_556 ?
O3 C16 C13 117(2) 20 16_556 ?
O3 C16 C13 44.2(9) . 16_556 ?
C17 C16 C13 89.7(16) . 16_556 ?
C14 C16 C13 113(2) 16_556 11 ?
C14 C16 C13 42.4(8) 11 11 ?
O3 C16 C13 44.2(9) 20 11 ?
O3 C16 C13 117(2) . 11 ?
C17 C16 C13 89.7(16) . 11 ?
C13 C16 C13 94.5(16) 16_556 11 ?
C14 C16 H16A 111.3 16_556 . ?
C14 C16 H16A 81.6 11 . ?
O3 C16 H16A 78.1 20 . ?
O3 C16 H16A 108.6 . . ?
C17 C16 H16A 102.6 . . ?
C13 C16 H16A 150.1 16_556 . ?
C13 C16 H16A 112.4 11 . ?
C14 C16 H16B 103.8 16_556 . ?
C14 C16 H16B 27.9 11 . ?
O3 C16 H16B 30.5 20 . ?
O3 C16 H16B 107.2 . . ?
C17 C16 H16B 106.2 . . ?
C13 C16 H16B 96.2 16_556 . ?
C13 C16 H16B 16.6 11 . ?
H16A C16 H16B 106.0 . . ?
C16 C17 H17A 112.3 . . ?
C16 C17 H17B 116.3 . . ?
H17A C17 H17B 109.4 . . ?
C16 C17 H17C 109.0 . . ?
H17A C17 H17C 100.5 . . ?
H17B C17 H17C 108.1 . . ?

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
O1 Cu1 O1 C1 85.1(3) 24_565 . . . ?
O2 Cu1 O1 C1 5.8(6) 13_565 . . . ?
O2 Cu1 O1 C1 -83.3(3) 12 . . . ?
O1W Cu1 O1 C1 -177.0(3) . . . . ?
Cu1 Cu1 O1 C1 0.0(2) 13_565 . . . ?
Cu1 O1 C1 O2 2.4(5) . . . . ?
Cu1 O1 C1 C2 -178.7(2) . . . . ?
Cu1 O2 C1 O1 -4.1(5) 13_565 . . . ?
Cu1 O2 C1 C2 177.0(2) 13_565 . . . ?
O1 C1 C2 C3 11.1(5) . . . . ?
O2 C1 C2 C3 -169.8(4) . . . . ?
O1 C1 C2 C4 -170.6(3) . . . . ?
O2 C1 C2 C4 8.5(5) . . . . ?
C4 C2 C3 C2 -1.4(7) . . . 20 ?
C1 C2 C3 C2 176.9(3) . . . 20 ?
C3 C2 C4 C5 -6.7(5) . . . . ?
C1 C2 C4 C5 175.0(3) . . . . ?
C2 C4 C5 C6 176.1(3) . . . . ?
C2 C4 C5 C6 172.0(2) . . . 20 ?
C2 C4 C5 C4 13.5(6) . . . 20 ?
C2 C4 C5 C8 168.3(3) . . . 16_556 ?
C2 C4 C5 C8 164.0(2) . . . 11 ?
C6 C5 C6 C8 74.94(6) 20 . . 16_556 ?
C4 C5 C6 C8 63.2(3) 20 . . 16_556 ?
C4 C5 C6 C8 -95.47(19) . . . 16_556 ?
C8 C5 C6 C8 52.0(4) 11 . . 16_556 ?
C4 C5 C6 C6 -11.7(2) 20 . . 20 ?
C4 C5 C6 C6 -170.4(2) . . . 20 ?
C8 C5 C6 C6 -74.94(6) 16_556 . . 20 ?
C8 C5 C6 C6 -22.9(4) 11 . . 20 ?
C6 C5 C6 C8 22.9(4) 20 . . 11 ?
C4 C5 C6 C8 11.2(4) 20 . . 11 ?
C4 C5 C6 C8 -147.5(5) . . . 11 ?
C8 C5 C6 C8 -52.0(4) 16_556 . . 11 ?
C6 C5 C6 C9 -109.3 20 . . 16_556 ?
C4 C5 C6 C9 -121.0(2) 20 . . 16_556 ?
C4 C5 C6 C9 80.3(2) . . . 16_556 ?
C8 C5 C6 C9 175.73(5) 16_556 . . 16_556 ?
C8 C5 C6 C9 -132.3(4) 11 . . 16_556 ?
C6 C5 C6 C7 74.9 20 . . . ?
C4 C5 C6 C7 63.2(2) 20 . . . ?
C4 C5 C6 C7 -95.5(2) . . . . ?
C8 C5 C6 C7 -0.03(6) 16_556 . . . ?
C8 C5 C6 C7 52.0(4) 11 . . . ?
C6 C5 C6 C15 -108.7 20 . . . ?
C4 C5 C6 C15 -120.4(2) 20 . . . ?
C4 C5 C6 C15 80.9(2) . . . . ?
C8 C5 C6 C15 176.36(6) 16_556 . . . ?
C8 C5 C6 C15 -131.6(4) 11 . . . ?
C6 C5 C6 C9 -44.89(14) 20 . . 11 ?
C4 C5 C6 C9 -56.6(2) 20 . . 11 ?
C4 C5 C6 C9 144.7(3) . . . 11 ?
C8 C5 C6 C9 -119.8(2) 16_556 . . 11 ?
C8 C5 C6 C9 -67.8(2) 11 . . 11 ?
C6 C5 C6 C15 -48.9 20 . . 20 ?
C4 C5 C6 C15 -60.6(2) 20 . . 20 ?
C4 C5 C6 C15 140.7(2) . . . 20 ?
C8 C5 C6 C15 -123.82(6) 16_556 . . 20 ?
C8 C5 C6 C15 -71.8(4) 11 . . 20 ?
C6 C5 C6 C7 74.6 20 . . 16_556 ?
C4 C5 C6 C7 62.9(2) 20 . . 16_556 ?
C4 C5 C6 C7 -95.8(2) . . . 16_556 ?
C8 C5 C6 C7 -0.35(5) 16_556 . . 16_556 ?
C8 C5 C6 C7 51.7(4) 11 . . 16_556 ?
C8 C6 C7 C7 2.40(17) 16_556 . . 16_556 ?
C6 C6 C7 C7 -103.1 20 . . 16_556 ?
C8 C6 C7 C7 -92.7(7) 11 . . 16_556 ?
C9 C6 C7 C7 6.1 16_556 . . 16_556 ?
C5 C6 C7 C7 -177.7 . . . 16_556 ?
C15 C6 C7 C7 6.0 . . . 16_556 ?
C9 C6 C7 C7 -54.20(15) 11 . . 16_556 ?
C15 C6 C7 C7 -55.4 20 . . 16_556 ?
C8 C6 C7 C8 95.1(9) 16_556 . . 11 ?
C6 C6 C7 C8 -10.4(7) 20 . . 11 ?
C9 C6 C7 C8 98.9(8) 16_556 . . 11 ?
C5 C6 C7 C8 -85.0(7) . . . 11 ?
C15 C6 C7 C8 98.8(7) . . . 11 ?
C9 C6 C7 C8 38.5(6) 11 . . 11 ?
C15 C6 C7 C8 37.4(7) 20 . . 11 ?
C7 C6 C7 C8 92.7(7) 16_556 . . 11 ?
C6 C6 C7 C8 -105.50(17) 20 . . 16_556 ?
C8 C6 C7 C8 -95.1(9) 11 . . 16_556 ?
C9 C6 C7 C8 3.74(14) 16_556 . . 16_556 ?
C5 C6 C7 C8 179.92(18) . . . 16_556 ?
C15 C6 C7 C8 3.64(17) . . . 16_556 ?
C9 C6 C7 C8 -56.6(3) 11 . . 16_556 ?
C15 C6 C7 C8 -57.77(16) 20 . . 16_556 ?
C7 C6 C7 C8 -2.40(17) 16_556 . . 16_556 ?
C8 C6 C7 C6 105.50(17) 16_556 . . 20 ?
C8 C6 C7 C6 10.4(7) 11 . . 20 ?
C9 C6 C7 C6 109.2 16_556 . . 20 ?
C5 C6 C7 C6 -74.6 . . . 20 ?
C15 C6 C7 C6 109.1 . . . 20 ?
C9 C6 C7 C6 48.90(15) 11 . . 20 ?
C15 C6 C7 C6 47.7 20 . . 20 ?
C7 C6 C7 C6 103.1 16_556 . . 20 ?
C8 C6 C7 C8 19.56(17) 16_556 . . 20 ?
C6 C6 C7 C8 -85.9 20 . . 20 ?
C8 C6 C7 C8 -75.6(7) 11 . . 20 ?
C9 C6 C7 C8 23.3 16_556 . . 20 ?
C5 C6 C7 C8 -160.5 . . . 20 ?
C15 C6 C7 C8 23.2 . . . 20 ?
C9 C6 C7 C8 -37.04(15) 11 . . 20 ?
C15 C6 C7 C8 -38.2 20 . . 20 ?
C7 C6 C7 C8 17.2 16_556 . . 20 ?
C8 C6 C7 C8 2.27(17) 16_556 . . . ?
C6 C6 C7 C8 -103.2 20 . . . ?
C8 C6 C7 C8 -92.9(7) 11 . . . ?
C9 C6 C7 C8 6.0 16_556 . . . ?
C5 C6 C7 C8 -177.8 . . . . ?
C15 C6 C7 C8 5.9 . . . . ?
C9 C6 C7 C8 -54.33(15) 11 . . . ?
C15 C6 C7 C8 -55.5 20 . . . ?
C7 C6 C7 C8 -0.1 16_556 . . . ?
C8 C6 C7 C6 18.8(2) 16_556 . . 11 ?
C6 C6 C7 C6 -86.70(5) 20 . . 11 ?
C8 C6 C7 C6 -76.3(7) 11 . . 11 ?
C9 C6 C7 C6 22.53(8) 16_556 . . 11 ?
C5 C6 C7 C6 -161.29(5) . . . 11 ?
C15 C6 C7 C6 22.43(5) . . . 11 ?
C9 C6 C7 C6 -37.80(10) 11 . . 11 ?
C15 C6 C7 C6 -38.97(5) 20 . . 11 ?
C7 C6 C7 C6 16.40(5) 16_556 . . 11 ?
C8 C6 C7 C6 2.39(17) 16_556 . . 16_556 ?
C6 C6 C7 C6 -103.1 20 . . 16_556 ?
C8 C6 C7 C6 -92.7(7) 11 . . 16_556 ?
C9 C6 C7 C6 6.1 16_556 . . 16_556 ?
C5 C6 C7 C6 -177.7 . . . 16_556 ?
C15 C6 C7 C6 6.0 . . . 16_556 ?
C9 C6 C7 C6 -54.20(15) 11 . . 16_556 ?
C15 C6 C7 C6 -55.4 20 . . 16_556 ?
C7 C6 C7 C6 0.0 16_556 . . 16_556 ?
C7 C7 C8 C6 -3.9(4) 16_556 . . 16_556 ?
C8 C7 C8 C6 155.0(3) 11 . . 16_556 ?
C8 C7 C8 C6 176.1(4) 16_556 . . 16_556 ?
C6 C7 C8 C6 156.3(4) 20 . . 16_556 ?
C6 C7 C8 C6 176(100) . . . 16_556 ?
C8 C7 C8 C6 72.1(3) 20 . . 16_556 ?
C6 C7 C8 C6 66.19(18) 11 . . 16_556 ?
C7 C7 C8 C8 -76.0 16_556 . . 20 ?
C8 C7 C8 C8 82.91(8) 11 . . 20 ?
C8 C7 C8 C8 104.0 16_556 . . 20 ?
C6 C7 C8 C8 84.2 20 . . 20 ?
C6 C7 C8 C8 103.8 . . . 20 ?
C6 C7 C8 C8 -5.9(5) 11 . . 20 ?
C6 C7 C8 C8 -72.1(3) 16_556 . . 20 ?
C7 C7 C8 C6 -70.1(5) 16_556 . . 11 ?
C8 C7 C8 C6 88.8(4) 11 . . 11 ?
C8 C7 C8 C6 109.9(5) 16_556 . . 11 ?
C6 C7 C8 C6 90.1(5) 20 . . 11 ?
C6 C7 C8 C6 109.8(5) . . . 11 ?
C8 C7 C8 C6 5.9(5) 20 . . 11 ?
C6 C7 C8 C6 -66.19(18) 16_556 . . 11 ?
C8 C7 C8 C7 158.92(8) 11 . . 16_556 ?
C8 C7 C8 C7 180.0 16_556 . . 16_556 ?
C6 C7 C8 C7 160.2 20 . . 16_556 ?
C6 C7 C8 C7 179.9 . . . 16_556 ?
C8 C7 C8 C7 76.0 20 . . 16_556 ?
C6 C7 C8 C7 70.1(5) 11 . . 16_556 ?
C6 C7 C8 C7 3.9(3) 16_556 . . 16_556 ?
C7 C7 C8 C9 174.3 16_556 . . . ?
C8 C7 C8 C9 -26.81(8) 11 . . . ?
C8 C7 C8 C9 -5.7 16_556 . . . ?
C6 C7 C8 C9 -25.5 20 . . . ?
C6 C7 C8 C9 -5.9 . . . . ?
C8 C7 C8 C9 -109.7 20 . . . ?
C6 C7 C8 C9 -115.7(5) 11 . . . ?
C6 C7 C8 C9 178.2(3) 16_556 . . . ?
C7 C7 C8 C15 174.5 16_556 . . 16_556 ?
C8 C7 C8 C15 -26.62(10) 11 . . 16_556 ?
C8 C7 C8 C15 -5.5 16_556 . . 16_556 ?
C6 C7 C8 C15 -25.3 20 . . 16_556 ?
C6 C7 C8 C15 -5.7 . . . 16_556 ?
C8 C7 C8 C15 -109.5 20 . . 16_556 ?
C6 C7 C8 C15 -115.5(5) 11 . . 16_556 ?
C6 C7 C8 C15 178.3(4) 16_556 . . 16_556 ?
C7 C7 C8 C5 -2.4 16_556 . . 16_556 ?
C8 C7 C8 C5 156.56(7) 11 . . 16_556 ?
C8 C7 C8 C5 177.6 16_556 . . 16_556 ?
C6 C7 C8 C5 157.9 20 . . 16_556 ?
C6 C7 C8 C5 177.5 . . . 16_556 ?
C8 C7 C8 C5 73.6 20 . . 16_556 ?
C6 C7 C8 C5 67.7(5) 11 . . 16_556 ?
C6 C7 C8 C5 1.5(3) 16_556 . . 16_556 ?
C7 C7 C8 C9 -124.9 16_556 . . 20 ?
C8 C7 C8 C9 34.06(8) 11 . . 20 ?
C8 C7 C8 C9 55.1 16_556 . . 20 ?
C6 C7 C8 C9 35.4 20 . . 20 ?
C6 C7 C8 C9 55.0 . . . 20 ?
C8 C7 C8 C9 -48.8 20 . . 20 ?
C6 C7 C8 C9 -54.8(5) 11 . . 20 ?
C6 C7 C8 C9 -121.0(3) 16_556 . . 20 ?
C7 C7 C8 C15 -124.17(13) 16_556 . . 11 ?
C8 C7 C8 C15 34.7 11 . . 11 ?
C8 C7 C8 C15 55.82(13) 16_556 . . 11 ?
C6 C7 C8 C15 36.04(13) 20 . . 11 ?
C6 C7 C8 C15 55.68(13) . . . 11 ?
C8 C7 C8 C15 -48.17(13) 20 . . 11 ?
C6 C7 C8 C15 -54.1(4) 11 . . 11 ?
C6 C7 C8 C15 -120.3(2) 16_556 . . 11 ?
C6 C8 C9 C15 -2.0(2) 16_556 . . 16_556 ?
C8 C8 C9 C15 84.5(3) 20 . . 16_556 ?
C6 C8 C9 C15 54.2(6) 11 . . 16_556 ?
C7 C8 C9 C15 179.4(3) 16_556 . . 16_556 ?
C7 C8 C9 C15 178.3(3) . . . 16_556 ?
C5 C8 C9 C15 -4.4(3) 16_556 . . 16_556 ?
C9 C8 C9 C15 84.5(3) 20 . . 16_556 ?
C15 C8 C9 C15 78.68(7) 11 . . 16_556 ?
C8 C8 C9 C6 86.47(9) 20 . . 16_556 ?
C6 C8 C9 C6 56.2(8) 11 . . 16_556 ?
C7 C8 C9 C6 -178.55(12) 16_556 . . 16_556 ?
C7 C8 C9 C6 -180(100) . . . 16_556 ?
C15 C8 C9 C6 2.0(2) 16_556 . . 16_556 ?
C5 C8 C9 C6 -2.35(9) 16_556 . . 16_556 ?
C9 C8 C9 C6 86.47(8) 20 . . 16_556 ?
C15 C8 C9 C6 80.7(3) 11 . . 16_556 ?
C6 C8 C9 C9 -86.47(9) 16_556 . . 20 ?
C8 C8 C9 C9 0.0 20 . . 20 ?
C6 C8 C9 C9 -30.3(9) 11 . . 20 ?
C7 C8 C9 C9 95.0 16_556 . . 20 ?
C7 C8 C9 C9 93.9 . . . 20 ?
C15 C8 C9 C9 -84.5(3) 16_556 . . 20 ?
C5 C8 C9 C9 -88.8 16_556 . . 20 ?
C15 C8 C9 C9 -5.8(4) 11 . . 20 ?
C6 C8 C9 C10 -177.31(9) 16_556 . . . ?
C8 C8 C9 C10 -90.8 20 . . . ?
C6 C8 C9 C10 -121.1(9) 11 . . . ?
C7 C8 C9 C10 4.1 16_556 . . . ?
C7 C8 C9 C10 3.1 . . . . ?
C15 C8 C9 C10 -175.3(3) 16_556 . . . ?
C5 C8 C9 C10 -179.7 16_556 . . . ?
C9 C8 C9 C10 -90.8 20 . . . ?
C15 C8 C9 C10 -96.6(4) 11 . . . ?
C6 C8 C9 C15 -80.7(3) 16_556 . . 11 ?
C8 C8 C9 C15 5.8(4) 20 . . 11 ?
C6 C8 C9 C15 -24.5(5) 11 . . 11 ?
C7 C8 C9 C15 100.7(4) 16_556 . . 11 ?
C7 C8 C9 C15 99.7(4) . . . 11 ?
C15 C8 C9 C15 -78.68(7) 16_556 . . 11 ?
C5 C8 C9 C15 -83.1(4) 16_556 . . 11 ?
C9 C8 C9 C15 5.8(4) 20 . . 11 ?
C6 C8 C9 C6 -56.2(8) 16_556 . . 11 ?
C8 C8 C9 C6 30.3(9) 20 . . 11 ?
C7 C8 C9 C6 125.2(9) 16_556 . . 11 ?
C7 C8 C9 C6 124.2(9) . . . 11 ?
C15 C8 C9 C6 -54.2(6) 16_556 . . 11 ?
C5 C8 C9 C6 -58.6(9) 16_556 . . 11 ?
C9 C8 C9 C6 30.3(9) 20 . . 11 ?
C15 C8 C9 C6 24.5(5) 11 . . 11 ?
C6 C8 C9 C8 -86.47(9) 16_556 . . 20 ?
C6 C8 C9 C8 -30.3(9) 11 . . 20 ?
C7 C8 C9 C8 95.0 16_556 . . 20 ?
C7 C8 C9 C8 93.9 . . . 20 ?
C15 C8 C9 C8 -84.5(3) 16_556 . . 20 ?
C5 C8 C9 C8 -88.8 16_556 . . 20 ?
C9 C8 C9 C8 0.0 20 . . 20 ?
C15 C8 C9 C8 -5.8(4) 11 . . 20 ?
C6 C8 C9 O3 12.6(8) 16_556 . . . ?
C8 C8 C9 O3 99.0(8) 20 . . . ?
C6 C8 C9 O3 68.8(12) 11 . . . ?
C7 C8 C9 O3 -166.0(8) 16_556 . . . ?
C7 C8 C9 O3 -167.1(8) . . . . ?
C15 C8 C9 O3 14.6(9) 16_556 . . . ?
C5 C8 C9 O3 10.2(8) 16_556 . . . ?
C9 C8 C9 O3 99.0(8) 20 . . . ?
C15 C8 C9 O3 93.3(9) 11 . . . ?
C6 C8 C9 C14 1.72(8) 16_556 . . 16_556 ?
C8 C8 C9 C14 88.2 20 . . 16_556 ?
C6 C8 C9 C14 57.9(9) 11 . . 16_556 ?
C7 C8 C9 C14 -176.8 16_556 . . 16_556 ?
C7 C8 C9 C14 -177.9 . . . 16_556 ?
C15 C8 C9 C14 3.7(3) 16_556 . . 16_556 ?
C5 C8 C9 C14 -0.6 16_556 . . 16_556 ?
C9 C8 C9 C14 88.2 20 . . 16_556 ?
C15 C8 C9 C14 82.4(3) 11 . . 16_556 ?
C14 O3 C9 C15 37(6) 16_556 . . 16_556 ?
C13 O3 C9 C15 -43(6) 16_556 . . 16_556 ?
C16 O3 C9 C15 55(7) . . . 16_556 ?
C14 O3 C9 C6 -87(3) 16_556 . . 16_556 ?
C15 O3 C9 C6 -124(7) 16_556 . . 16_556 ?
C13 O3 C9 C6 -166.8(9) 16_556 . . 16_556 ?
C16 O3 C9 C6 -68.7(19) . . . 16_556 ?
C14 O3 C9 C9 -11(3) 16_556 . . 20 ?
C15 O3 C9 C9 -48(7) 16_556 . . 20 ?
C13 O3 C9 C9 -90.9(11) 16_556 . . 20 ?
C16 O3 C9 C9 7.1(18) . . . 20 ?
C14 O3 C9 C8 -90(3) 16_556 . . . ?
C15 O3 C9 C8 -126(6) 16_556 . . . ?
C13 O3 C9 C8 -169.4(7) 16_556 . . . ?
C16 O3 C9 C8 -71(2) . . . . ?
C14 O3 C9 C10 99(3) 16_556 . . . ?
C15 O3 C9 C10 63(6) 16_556 . . . ?
C13 O3 C9 C10 19.6(14) 16_556 . . . ?
C16 O3 C9 C10 117.6(16) . . . . ?
C14 O3 C9 C15 -10(3) 16_556 . . 11 ?
C15 O3 C9 C15 -47(6) 16_556 . . 11 ?
C13 O3 C9 C15 -89.6(12) 16_556 . . 11 ?
C16 O3 C9 C15 8.4(18) . . . 11 ?
C14 O3 C9 C6 -70(3) 16_556 . . 11 ?
C15 O3 C9 C6 -106(6) 16_556 . . 11 ?
C13 O3 C9 C6 -149.4(8) 16_556 . . 11 ?
C16 O3 C9 C6 -51.3(19) . . . 11 ?
C14 O3 C9 C8 -72(3) 16_556 . . 20 ?
C15 O3 C9 C8 -109(6) 16_556 . . 20 ?
C13 O3 C9 C8 -152.1(7) 16_556 . . 20 ?
C16 O3 C9 C8 -54(2) . . . 20 ?
C15 O3 C9 C14 -37(6) 16_556 . . 16_556 ?
C13 O3 C9 C14 -80(4) 16_556 . . 16_556 ?
C16 O3 C9 C14 18(3) . . . 16_556 ?
C15 C9 C10 C9 -177.02(8) 16_556 . . 16_556 ?
C6 C9 C10 C9 -1.1 16_556 . . 16_556 ?
C9 C9 C10 C9 -72.9 20 . . 16_556 ?
C8 C9 C10 C9 -0.5 . . . 16_556 ?
C15 C9 C10 C9 -80.5(2) 11 . . 16_556 ?
C6 C9 C10 C9 -21.16(8) 11 . . 16_556 ?
C8 C9 C10 C9 -16.2 20 . . 16_556 ?
O3 C9 C10 C9 171.3(7) . . . 16_556 ?
C14 C9 C10 C9 -179.6 16_556 . . 16_556 ?
C15 C9 C10 C11 3.43(8) 16_556 . . . ?
C6 C9 C10 C11 179.3 16_556 . . . ?
C9 C9 C10 C11 107.6 20 . . . ?
C8 C9 C10 C11 180.0 . . . . ?
C15 C9 C10 C11 99.9(2) 11 . . . ?
C6 C9 C10 C11 159.29(8) 11 . . . ?
C8 C9 C10 C11 164.2 20 . . . ?
O3 C9 C10 C11 -8.3(7) . . . . ?
C14 C9 C10 C11 0.8 16_556 . . . ?
C6 C9 C10 C15 175.88(7) 16_556 . . 16_556 ?
C9 C9 C10 C15 104.12(8) 20 . . 16_556 ?
C8 C9 C10 C15 176.56(8) . . . 16_556 ?
C15 C9 C10 C15 96.48(12) 11 . . 16_556 ?
C6 C9 C10 C15 155.9 11 . . 16_556 ?
C8 C9 C10 C15 160.77(8) 20 . . 16_556 ?
O3 C9 C10 C15 -11.7(7) . . . 16_556 ?
C14 C9 C10 C15 -2.62(8) 16_556 . . 16_556 ?
C15 C9 C10 C15 -176.58(8) 16_556 . . . ?
C6 C9 C10 C15 -0.7 16_556 . . . ?
C9 C9 C10 C15 -72.5 20 . . . ?
C8 C9 C10 C15 0.0 . . . . ?
C15 C9 C10 C15 -80.1(2) 11 . . . ?
C6 C9 C10 C15 -20.72(8) 11 . . . ?
C8 C9 C10 C15 -15.8 20 . . . ?
O3 C9 C10 C15 171.7(7) . . . . ?
C14 C9 C10 C15 -179.2 16_556 . . . ?
C15 C9 C10 C10 -104.12(8) 16_556 . . 20 ?
C6 C9 C10 C10 71.8 16_556 . . 20 ?
C9 C9 C10 C10 0.0 20 . . 20 ?
C8 C9 C10 C10 72.4 . . . 20 ?
C15 C9 C10 C10 -7.6(2) 11 . . 20 ?
C6 C9 C10 C10 51.73(8) 11 . . 20 ?
C8 C9 C10 C10 56.6 20 . . 20 ?
O3 C9 C10 C10 -115.8(7) . . . 20 ?
C14 C9 C10 C10 -106.7 16_556 . . 20 ?
C9 C10 C11 C12 -6.4 . . . 16_556 ?
C9 C10 C11 C12 174.1 16_556 . . 16_556 ?
C15 C10 C11 C12 -5.9 16_556 . . 16_556 ?
C15 C10 C11 C12 173.6 . . . 16_556 ?
C10 C10 C11 C12 83.8 20 . . 16_556 ?
C9 C10 C11 C12 -174.1 . . . . ?
C9 C10 C11 C12 6.4 16_556 . . . ?
C15 C10 C11 C12 -173.6 16_556 . . . ?
C15 C10 C11 C12 5.9 . . . . ?
C10 C10 C11 C12 -83.8 20 . . . ?
C9 C10 C11 C11 89.6(19) . . . 7 ?
C9 C10 C11 C11 -89.9(19) 16_556 . . 7 ?
C15 C10 C11 C11 90.1(19) 16_556 . . 7 ?
C15 C10 C11 C11 -90.4(19) . . . 7 ?
C10 C10 C11 C11 180(100) 20 . . 7 ?
C10 C11 C12 C11 -168.92(8) . . . 7 ?
C12 C11 C12 C11 21.63(8) 16_556 . . 7 ?
C10 C11 C12 C13 -10.6 . . . . ?
C12 C11 C12 C13 179.9 16_556 . . . ?
C11 C11 C12 C13 158.27(8) 7 . . . ?
C10 C11 C12 C13 -71.6(5) . . . 22 ?
C12 C11 C12 C13 119.0(5) 16_556 . . 22 ?
C11 C11 C12 C13 97.3(5) 7 . . 22 ?
C11 C12 C13 C14 99.1(7) 7 . . . ?
C11 C12 C13 C14 10.4 . . . . ?
C13 C12 C13 C14 169.8 22 . . . ?
C11 C12 C13 O3 87.7(10) 7 . . 16_556 ?
C11 C12 C13 O3 -1.0(8) . . . 16_556 ?
C13 C12 C13 O3 158.4(8) 22 . . 16_556 ?
C11 C12 C13 C13 -70.7(7) 7 . . 22 ?
C11 C12 C13 C13 -159.4 . . . 22 ?
C11 C12 C13 C16 148.2(12) 7 . . 16_556 ?
C11 C12 C13 C16 59.5(9) . . . 16_556 ?
C13 C12 C13 C16 -141.2(9) 22 . . 16_556 ?
C13 C13 C14 O3 34(4) 22 . . 16_556 ?
C12 C13 C14 O3 -78(4) . . . 16_556 ?
C16 C13 C14 O3 159(4) 16_556 . . 16_556 ?
O3 C13 C14 C16 -159(4) 16_556 . . 16_556 ?
C13 C13 C14 C16 -125.0(12) 22 . . 16_556 ?
C12 C13 C14 C16 122.4(12) . . . 16_556 ?
O3 C13 C14 C15 73(4) 16_556 . . . ?
C13 C13 C14 C15 107.0 22 . . . ?
C12 C13 C14 C15 -5.6 . . . . ?
C16 C13 C14 C15 -128.0(12) 16_556 . . . ?
O3 C13 C14 C9 72(4) 16_556 . . 16_556 ?
C13 C13 C14 C9 106.6 22 . . 16_556 ?
C12 C13 C14 C9 -6.0 . . . 16_556 ?
C16 C13 C14 C9 -128.4(12) 16_556 . . 16_556 ?
O3 C13 C14 C14 162(4) 16_556 . . 20 ?
C13 C13 C14 C14 -163.9 22 . . 20 ?
C12 C13 C14 C14 83.5 . . . 20 ?
C16 C13 C14 C14 -38.8(12) 16_556 . . 20 ?
C8 C6 C15 C9 1.78(16) 16_556 . . 16_556 ?
C6 C6 C15 C9 93.6(2) 20 . . 16_556 ?
C8 C6 C15 C9 58.6(12) 11 . . 16_556 ?
C5 C6 C15 C9 -175.5(2) . . . 16_556 ?
C7 C6 C15 C9 0.8(2) . . . 16_556 ?
C9 C6 C15 C9 87.0(6) 11 . . 16_556 ?
C15 C6 C15 C9 93.6(2) 20 . . 16_556 ?
C7 C6 C15 C9 1.5(2) 16_556 . . 16_556 ?
C8 C6 C15 O3 166.3(8) 16_556 . . 16_556 ?
C6 C6 C15 O3 -101.9(8) 20 . . 16_556 ?
C8 C6 C15 O3 -136.9(12) 11 . . 16_556 ?
C9 C6 C15 O3 164.5(9) 16_556 . . 16_556 ?
C5 C6 C15 O3 -10.9(8) . . . 16_556 ?
C7 C6 C15 O3 165.3(8) . . . 16_556 ?
C9 C6 C15 O3 -108.5(9) 11 . . 16_556 ?
C15 C6 C15 O3 -101.9(8) 20 . . 16_556 ?
C7 C6 C15 O3 166.0(8) 16_556 . . 16_556 ?
C8 C6 C15 C9 -85.2(5) 16_556 . . 11 ?
C6 C6 C15 C9 6.6(4) 20 . . 11 ?
C8 C6 C15 C9 -28.4(5) 11 . . 11 ?
C9 C6 C15 C9 -87.0(6) 16_556 . . 11 ?
C5 C6 C15 C9 97.6(4) . . . 11 ?
C7 C6 C15 C9 -86.2(4) . . . 11 ?
C15 C6 C15 C9 6.6(4) 20 . . 11 ?
C7 C6 C15 C9 -85.5(4) 16_556 . . 11 ?
C8 C6 C15 C14 177.87(8) 16_556 . . . ?
C6 C6 C15 C14 -90.3 20 . . . ?
C8 C6 C15 C14 -125.3(9) 11 . . . ?
C9 C6 C15 C14 176.1(2) 16_556 . . . ?
C5 C6 C15 C14 0.6 . . . . ?
C7 C6 C15 C14 176.9 . . . . ?
C9 C6 C15 C14 -96.9(4) 11 . . . ?
C15 C6 C15 C14 -90.3 20 . . . ?
C7 C6 C15 C14 177.6 16_556 . . . ?
C8 C6 C15 C15 -91.83(8) 16_556 . . 20 ?
C6 C6 C15 C15 0.0 20 . . 20 ?
C8 C6 C15 C15 -35.0(9) 11 . . 20 ?
C9 C6 C15 C15 -93.6(2) 16_556 . . 20 ?
C5 C6 C15 C15 90.9 . . . 20 ?
C7 C6 C15 C15 -92.8 . . . 20 ?
C9 C6 C15 C15 -6.6(4) 11 . . 20 ?
C7 C6 C15 C15 -92.1 16_556 . . 20 ?
C8 C6 C15 C10 -2.12(8) 16_556 . . . ?
C6 C6 C15 C10 89.7 20 . . . ?
C8 C6 C15 C10 54.7(9) 11 . . . ?
C9 C6 C15 C10 -3.9(2) 16_556 . . . ?
C5 C6 C15 C10 -179.4 . . . . ?
C7 C6 C15 C10 -3.1 . . . . ?
C9 C6 C15 C10 83.1(4) 11 . . . ?
C15 C6 C15 C10 89.7 20 . . . ?
C7 C6 C15 C10 -2.4 16_556 . . . ?
C6 C6 C15 C8 91.83(8) 20 . . 16_556 ?
C8 C6 C15 C8 56.8(10) 11 . . 16_556 ?
C9 C6 C15 C8 -1.78(17) 16_556 . . 16_556 ?
C5 C6 C15 C8 -177.23(8) . . . 16_556 ?
C7 C6 C15 C8 -1.01(8) . . . 16_556 ?
C9 C6 C15 C8 85.2(5) 11 . . 16_556 ?
C15 C6 C15 C8 91.83(8) 20 . . 16_556 ?
C7 C6 C15 C8 -0.26(7) 16_556 . . 16_556 ?
C8 C6 C15 C6 -91.83(8) 16_556 . . 20 ?
C8 C6 C15 C6 -35.0(9) 11 . . 20 ?
C9 C6 C15 C6 -93.6(2) 16_556 . . 20 ?
C5 C6 C15 C6 90.9 . . . 20 ?
C7 C6 C15 C6 -92.8 . . . 20 ?
C9 C6 C15 C6 -6.6(4) 11 . . 20 ?
C15 C6 C15 C6 0.0 20 . . 20 ?
C7 C6 C15 C6 -92.1 16_556 . . 20 ?
C8 C6 C15 C8 -56.8(10) 16_556 . . 11 ?
C6 C6 C15 C8 35.0(9) 20 . . 11 ?
C9 C6 C15 C8 -58.6(12) 16_556 . . 11 ?
C5 C6 C15 C8 126.0(9) . . . 11 ?
C7 C6 C15 C8 -57.8(9) . . . 11 ?
C9 C6 C15 C8 28.4(5) 11 . . 11 ?
C15 C6 C15 C8 35.0(9) 20 . . 11 ?
C7 C6 C15 C8 -57.1(9) 16_556 . . 11 ?
O3 C14 C15 C9 -77(4) 16_556 . . 16_556 ?
C16 C14 C15 C9 80(4) 16_556 . . 16_556 ?
C13 C14 C15 C9 -160(3) . . . 16_556 ?
C14 C14 C15 C9 92(3) 20 . . 16_556 ?
C16 C14 C15 O3 157(4) 16_556 . . 16_556 ?
C13 C14 C15 O3 -84(3) . . . 16_556 ?
C9 C14 C15 O3 77(4) 16_556 . . 16_556 ?
C14 C14 C15 O3 169(3) 20 . . 16_556 ?
O3 C14 C15 C9 -167(3) 16_556 . . 11 ?
C16 C14 C15 C9 -10.4(18) 16_556 . . 11 ?
C13 C14 C15 C9 108.94(19) . . . 11 ?
C9 C14 C15 C9 -91(3) 16_556 . . 11 ?
C14 C14 C15 C9 1.28(19) 20 . . 11 ?
O3 C14 C15 C6 -96(3) 16_556 . . . ?
C16 C14 C15 C6 60.6(18) 16_556 . . . ?
C13 C14 C15 C6 180.0 . . . . ?
C9 C14 C15 C6 -20(3) 16_556 . . . ?
C14 C14 C15 C6 72.3 20 . . . ?
O3 C14 C15 C15 -169(3) 16_556 . . 20 ?
C16 C14 C15 C15 -11.7(18) 16_556 . . 20 ?
C13 C14 C15 C15 107.7 . . . 20 ?
C9 C14 C15 C15 -92(3) 16_556 . . 20 ?
C14 C14 C15 C15 0.0 20 . . 20 ?
O3 C14 C15 C10 84(3) 16_556 . . . ?
C16 C14 C15 C10 -119.4(18) 16_556 . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C9 C14 C15 C10 160(3) 16_556 . . . ?
C14 C14 C15 C10 -107.7 20 . . . ?
O3 C14 C15 C8 -96(3) 16_556 . . 16_556 ?
C16 C14 C15 C8 61.1(18) 16_556 . . 16_556 ?
C13 C14 C15 C8 -179.5 . . . 16_556 ?
C9 C14 C15 C8 -19(3) 16_556 . . 16_556 ?
C14 C14 C15 C8 72.8 20 . . 16_556 ?
O3 C14 C15 C6 -113(3) 16_556 . . 20 ?
C16 C14 C15 C6 43.8(18) 16_556 . . 20 ?
C13 C14 C15 C6 163.2 . . . 20 ?
C9 C14 C15 C6 -36(3) 16_556 . . 20 ?
C14 C14 C15 C6 55.5 20 . . 20 ?
O3 C14 C15 C8 -112(3) 16_556 . . 11 ?
C16 C14 C15 C8 44.7(18) 16_556 . . 11 ?
C13 C14 C15 C8 164.12(6) . . . 11 ?
C9 C14 C15 C8 -35(3) 16_556 . . 11 ?
C14 C14 C15 C8 56.46(6) 20 . . 11 ?
C9 C10 C15 C9 -3.17(8) . . . 16_556 ?
C11 C10 C15 C9 176.82(8) . . . 16_556 ?
C15 C10 C15 C9 -3.72(8) 16_556 . . 16_556 ?
C10 C10 C15 C9 -74.57(8) 20 . . 16_556 ?
C9 C10 C15 O3 -169.0(8) . . . 16_556 ?
C9 C10 C15 O3 -165.8(8) 16_556 . . 16_556 ?
C11 C10 C15 O3 11.0(8) . . . 16_556 ?
C15 C10 C15 O3 -169.5(8) 16_556 . . 16_556 ?
C10 C10 C15 O3 119.6(8) 20 . . 16_556 ?
C9 C10 C15 C9 64.27(14) . . . 11 ?
C9 C10 C15 C9 67.4(2) 16_556 . . 11 ?
C11 C10 C15 C9 -115.74(14) . . . 11 ?
C15 C10 C15 C9 63.72(14) 16_556 . . 11 ?
C10 C10 C15 C9 -7.13(14) 20 . . 11 ?
C9 C10 C15 C6 0.0 . . . . ?
C9 C10 C15 C6 3.18(8) 16_556 . . . ?
C11 C10 C15 C6 180.0 . . . . ?
C15 C10 C15 C6 -0.5 16_556 . . . ?
C10 C10 C15 C6 -71.4 20 . . . ?
C9 C10 C15 C14 -180.0 . . . . ?
C9 C10 C15 C14 -176.82(8) 16_556 . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C15 C10 C15 C14 179.5 16_556 . . . ?
C10 C10 C15 C14 108.6 20 . . . ?
C9 C10 C15 C15 71.4 . . . 20 ?
C9 C10 C15 C15 74.57(8) 16_556 . . 20 ?
C11 C10 C15 C15 -108.6 . . . 20 ?
C15 C10 C15 C15 70.9 16_556 . . 20 ?
C10 C10 C15 C15 0.0 20 . . 20 ?
C9 C10 C15 C8 -0.4 . . . 16_556 ?
C9 C10 C15 C8 2.81(8) 16_556 . . 16_556 ?
C11 C10 C15 C8 179.6 . . . 16_556 ?
C15 C10 C15 C8 -0.9 16_556 . . 16_556 ?
C10 C10 C15 C8 -71.8 20 . . 16_556 ?
C9 C10 C15 C6 16.2 . . . 20 ?
C9 C10 C15 C6 19.34(8) 16_556 . . 20 ?
C11 C10 C15 C6 -163.8 . . . 20 ?
C15 C10 C15 C6 15.6 16_556 . . 20 ?
C10 C10 C15 C6 -55.2 20 . . 20 ?
C9 C10 C15 C8 12.8 . . . 11 ?
C9 C10 C15 C8 16.02(11) 16_556 . . 11 ?
C11 C10 C15 C8 -167.2 . . . 11 ?
C15 C10 C15 C8 12.3 16_556 . . 11 ?
C10 C10 C15 C8 -58.6 20 . . 11 ?
C15 O3 C16 C14 -64(8) 16_556 . . 16_556 ?
C13 O3 C16 C14 58(8) 16_556 . . 16_556 ?
C9 O3 C16 C14 -66(8) . . . 16_556 ?
C14 O3 C16 C14 51(8) 16_556 . . 11 ?
C15 O3 C16 C14 -13(3) 16_556 . . 11 ?
C13 O3 C16 C14 110(2) 16_556 . . 11 ?
C9 O3 C16 C14 -14(3) . . . 11 ?
C14 O3 C16 O3 55(8) 16_556 . . 20 ?
C15 O3 C16 O3 -10(3) 16_556 . . 20 ?
C13 O3 C16 O3 113(2) 16_556 . . 20 ?
C9 O3 C16 O3 -11(3) . . . 20 ?
C14 O3 C16 C17 -102(9) 16_556 . . . ?
C15 O3 C16 C17 -166(3) 16_556 . . . ?
C13 O3 C16 C17 -44(4) 16_556 . . . ?
C9 O3 C16 C17 -168(3) . . . . ?
C14 O3 C16 C13 -58(8) 16_556 . . 16_556 ?
C15 O3 C16 C13 -122.3(15) 16_556 . . 16_556 ?
C9 O3 C16 C13 -123.9(14) . . . 16_556 ?
C14 O3 C16 C13 8(8) 16_556 . . 11 ?
C15 O3 C16 C13 -55.8(19) 16_556 . . 11 ?
C13 O3 C16 C13 66.6(15) 16_556 . . 11 ?
C9 O3 C16 C13 -57.3(18) . . . 11 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.142
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.112


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.020 0.317 0.000 3582.0 1201.6
_platon_squeeze_details          
; ?
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dp_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1586101'
_audit_update_record             
;
2017-11-17 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H18 Cu2 O11'
_chemical_formula_weight         645.49

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P63/mmc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'y, x, z-1/2'
'-x+y, y, z'
'-x, -x+y, z-1/2'
'-y, -x, z'
'x-y, -y, z-1/2'
'x, x-y, z'

_cell_length_a                   18.6086(3)
_cell_length_b                   18.6086(3)
_cell_length_c                   23.4526(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7033.1(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6799
_cell_measurement_theta_min      0.8
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1956
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7784
_exptl_absorpt_correction_T_max  0.8563
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6799
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2442
_reflns_number_gt                1349
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1410P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2442
_refine_ls_number_parameters     111
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0842
_refine_ls_wR_factor_ref         0.2696
_refine_ls_wR_factor_gt          0.2500
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.004

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.04678(5) 0.52339(2) -0.04669(4) 0.0595(4) Uani 1 2 d S . .
O1 O 0.1112(2) 0.4829(2) -0.00735(17) 0.0738(11) Uani 1 1 d . . .
O2 O 0.0303(2) 0.4403(2) 0.07210(17) 0.0775(11) Uani 1 1 d . . .
O3 O 0.0314(12) 0.1878(10) 0.3528(9) 0.117(10) Uani 0.25 1 d PD . .
O1W O 0.1132(6) 0.5566(3) -0.1255(4) 0.185(4) Uani 1 2 d S . .
H1WB H 0.1115 0.5138 -0.1403 0.222 Uiso 0.50 1 d PR . .
H1WA H 0.1636 0.5922 -0.1197 0.222 Uiso 0.50 1 d PR . .
C1 C 0.0922(3) 0.4517(3) 0.0411(3) 0.0661(14) Uani 1 1 d U . .
C2 C 0.1475(3) 0.4243(3) 0.0685(2) 0.0624(12) Uani 1 1 d U . .
C3 C 0.2233(2) 0.4466(4) 0.0436(3) 0.0645(17) Uani 1 2 d SU . .
H3 H 0.2388 0.4775 0.0091 0.077 Uiso 1 2 calc SR . .
C4 C 0.1258(3) 0.3782(3) 0.1190(2) 0.0759(15) Uani 1 1 d U . .
H4 H 0.0778 0.3711 0.1383 0.091 Uiso 1 1 calc R . .
C5 C 0.16997(15) 0.3399(3) 0.1449(3) 0.0761(14) Uani 1 2 d SU . .
C6 C 0.14033(15) 0.3107(3) 0.1950(3) 0.0761(14) Uani 0.25 1 d PRU . .
C7 C 0.17523(15) 0.3524(3) 0.2447(3) 0.0761(14) Uani 0.50 2 d SPRU . .
H7A H 0.2203 0.4098 0.2430 0.091 Uiso 0.25 1 d PR . .
C8 C 0.14390(15) 0.3157(3) 0.2985(3) 0.0761(14) Uani 0.25 1 d PRU . .
C9 C 0.07830(15) 0.2365(3) 0.3015(3) 0.078(5) Uani 0.25 1 d PRU . .
C10 C 0.04081(15) 0.1909(3) 0.2499(3) 0.079(4) Uani 0.50 2 d SPRU . .
C11 C -0.02700(15) 0.1091(3) 0.2499(3) 0.119(6) Uani 0.50 2 d SPRU . .
H11A H -0.0512 0.0849 0.2894 0.142 Uiso 0.25 1 d PR . .
C12 C -0.06190(15) 0.0609(3) 0.2026(3) 0.121(6) Uani 0.50 2 d SPRU . .
H12A H -0.1029 0.0028 0.2042 0.146 Uiso 0.25 1 d PR . .
C13 C -0.03057(15) 0.1041(3) 0.1488(3) 0.0761(14) Uani 0.25 1 d PRU . .
H13A H -0.0569 0.0766 0.1138 0.091 Uiso 0.25 1 d PR . .
C14 C 0.03502(15) 0.1832(3) 0.1459(3) 0.095(10) Uani 0.25 1 d PRU . .
H14A H 0.0558 0.2080 0.1091 0.114 Uiso 0.25 1 d PR . .
C15 C 0.07252(15) 0.2288(3) 0.1964(3) 0.0761(14) Uani 0.25 1 d PRU . .
C16 C 0.0772(10) 0.154(2) 0.3866(14) 0.197(14) Uani 0.50 2 d SPD . .
H16A H 0.0394 0.1224 0.4162 0.296 Uiso 0.25 1 d PR . .
H16B H 0.0934 0.1219 0.3651 0.296 Uiso 0.25 1 d PR . .
H16C H 0.1255 0.2012 0.4034 0.296 Uiso 0.25 1 d PR . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 1.940(4) . ?
Cu1 O1 1.940(4) 24_565 ?
Cu1 O2 1.958(4) 12 ?
Cu1 O2 1.958(4) 13_565 ?
Cu1 O1W 2.135(7) . ?
Cu1 Cu1 2.6589(16) 13_565 ?
O1 C1 1.244(6) . ?
O2 C1 1.287(6) . ?
O2 Cu1 1.958(4) 13_565 ?
O3 C14 0.14(2) 16_556 ?
O3 C13 1.400(16) 16_556 ?
O3 C15 1.38(2) 16_556 ?
O3 C9 1.50(2) . ?
O3 C16 1.509(16) . ?
O1W H1WB 0.8549 . ?
O1W H1WA 0.8457 . ?
C1 C2 1.503(7) . ?
C2 C3 1.386(6) . ?
C2 C4 1.398(7) . ?
C3 C2 1.386(6) 20 ?
C3 H3 0.9500 . ?
C4 C5 1.461(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.2956 . ?
C5 C6 1.2957 20 ?
C5 C8 1.407(12) 16_556 ?
C5 C8 1.408(12) 11 ?
C5 C4 1.462(6) 20 ?
C6 C8 0.174(11) 16_556 ?
C6 C6 0.5583 20 ?
C6 C8 0.566(3) 11 ?
C6 C9 1.2844 16_556 ?
C6 C7 1.3722 . ?
C6 C15 1.4109 . ?
C6 C9 1.5749 11 ?
C6 C7 1.589(11) 16_556 ?
C6 C15 1.6915 20 ?
C7 C7 0.248(13) 16_556 ?
C7 C8 1.206(11) 11 ?
C7 C8 1.199(11) 16_556 ?
C7 C6 1.3796 20 ?
C7 C8 1.4214 20 ?
C7 C8 1.4147 . ?
C7 C6 1.595(11) 11 ?
C7 C6 1.589(11) 16_556 ?
C7 H7A 0.9741 . ?
C8 C6 0.174(11) 16_556 ?
C8 C8 0.5188 20 ?
C8 C6 0.566(3) 11 ?
C8 C7 1.199(11) 16_556 ?
C8 C9 1.3660 . ?
C8 C5 1.407(12) 16_556 ?
C8 C15 1.4978(10) 16_556 ?
C8 C9 1.6241 20 ?
C8 C15 1.7472 11 ?
C9 C15 0.138(5) 16_556 ?
C9 C6 1.2844 16_556 ?
C9 C10 1.4410 . ?
C9 C9 1.4876 20 ?
C9 C15 1.5293 11 ?
C9 C14 1.536(10) 16_556 ?
C9 C6 1.5749 11 ?
C9 C8 1.6241 20 ?
C10 C11 1.4106 . ?
C10 C15 1.419(11) 16_556 ?
C10 C15 1.4149 . ?
C10 C9 1.437(11) 16_556 ?
C10 C10 2.0343 20 ?
C11 C12 1.372(10) 16_556 ?
C11 C12 1.3685 . ?
C11 C11 1.528(8) 7 ?
C11 H11A 1.0300 . ?
C12 C11 1.362(12) 7 ?
C12 C13 1.4524 . ?
C12 C13 1.444(4) 22 ?
C12 H12A 0.9639 . ?
C13 C14 1.3659 . ?
C13 C13 1.368(8) 22 ?
C13 O3 1.400(16) 16_556 ?
C13 C16 1.93(2) 16_556 ?
C13 H13A 0.9615 . ?
C14 O3 0.14(2) 16_556 ?
C14 C16 1.381(17) 16_556 ?
C14 C15 1.4216 . ?
C14 C9 1.536(10) 16_556 ?
C14 H14A 0.9623 . ?
C15 C9 0.138(5) 16_556 ?
C15 O3 1.38(2) 16_556 ?
C15 C9 1.5293 11 ?
C15 C8 1.4979(10) 16_556 ?
C15 C15 1.5592 20 ?
C15 C6 1.6915 20 ?
C15 C8 1.7472 11 ?
C16 C14 1.381(17) 11 ?
C16 C14 1.381(17) 16_556 ?
C16 O3 1.509(16) 20 ?
C16 C13 1.93(2) 11 ?
C16 C13 1.93(2) 16_556 ?
C16 H16A 0.9553 . ?
C16 H16B 0.9459 . ?
C16 H16C 0.9675 . ?

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 88.5(2) . 24_565 ?
O1 Cu1 O2 89.34(16) . 12 ?
O1 Cu1 O2 168.63(16) 24_565 12 ?
O1 Cu1 O2 168.63(16) . 13_565 ?
O1 Cu1 O2 89.34(16) 24_565 13_565 ?
O2 Cu1 O2 90.6(2) 12 13_565 ?
O1 Cu1 O1W 98.2(3) . . ?
O1 Cu1 O1W 98.2(3) 24_565 . ?
O2 Cu1 O1W 93.1(2) 12 . ?
O2 Cu1 O1W 93.1(2) 13_565 . ?
O1 Cu1 Cu1 84.94(12) . 13_565 ?
O1 Cu1 Cu1 84.94(12) 24_565 13_565 ?
O2 Cu1 Cu1 83.75(11) 12 13_565 ?
O2 Cu1 Cu1 83.75(11) 13_565 13_565 ?
O1W Cu1 Cu1 175.5(3) . 13_565 ?
C1 O1 Cu1 121.9(3) . . ?
C1 O2 Cu1 121.4(4) . 13_565 ?
C14 O3 C13 73(7) 16_556 16_556 ?
C14 O3 C15 103(10) 16_556 16_556 ?
C13 O3 C15 120.8(15) 16_556 16_556 ?
C14 O3 C9 104(10) 16_556 . ?
C13 O3 C9 124.0(14) 16_556 . ?
C15 O3 C9 3.2(3) 16_556 . ?
C14 O3 C16 20(9) 16_556 . ?
C13 O3 C16 82.9(14) 16_556 . ?
C15 O3 C16 113.3(19) 16_556 . ?
C9 O3 C16 113.2(18) . . ?
Cu1 O1W H1WB 109.7 . . ?
Cu1 O1W H1WA 110.0 . . ?
H1WB O1W H1WA 107.8 . . ?
O1 C1 O2 128.0(5) . . ?
O1 C1 C2 117.7(5) . . ?
O2 C1 C2 114.3(5) . . ?
C3 C2 C4 118.7(5) . . ?
C3 C2 C1 119.0(5) . . ?
C4 C2 C1 122.3(5) . . ?
C2 C3 C2 120.5(7) . 20 ?
C2 C3 H3 119.7 . . ?
C2 C3 H3 119.7 20 . ?
C2 C4 C5 126.2(5) . . ?
C2 C4 H4 116.9 . . ?
C5 C4 H4 116.9 . . ?
C6 C5 C6 24.9 . 20 ?
C6 C5 C8 5.67(17) . 16_556 ?
C6 C5 C8 23.70(5) 20 16_556 ?
C6 C5 C8 23.70(6) . 11 ?
C6 C5 C8 5.67(17) 20 11 ?
C8 C5 C8 21.24(18) 16_556 11 ?
C6 C5 C4 110.9(3) . . ?
C6 C5 C4 134.7(3) 20 . ?
C8 C5 C4 111.1(3) 16_556 . ?
C8 C5 C4 131.1(4) 11 . ?
C6 C5 C4 134.7(3) . 20 ?
C6 C5 C4 110.9(3) 20 20 ?
C8 C5 C4 131.1(4) 16_556 20 ?
C8 C5 C4 111.1(3) 11 20 ?
C4 C5 C4 107.4(6) . 20 ?
C8 C6 C6 83.5(4) 16_556 20 ?
C8 C6 C8 65.7(7) 16_556 11 ?
C6 C6 C8 17.8(11) 20 11 ?
C8 C6 C9 115(3) 16_556 16_556 ?
C6 C6 C9 111.2 20 16_556 ?
C8 C6 C9 117.4(5) 11 16_556 ?
C8 C6 C5 127(2) 16_556 . ?
C6 C6 C5 77.6 20 . ?
C8 C6 C5 89.3(12) 11 . ?
C9 C6 C5 118.4(6) 16_556 . ?
C8 C6 C7 4.9(13) 16_556 . ?
C6 C6 C7 79.0 20 . ?
C8 C6 C7 61.2(11) 11 . ?
C9 C6 C7 118.0(6) 16_556 . ?
C5 C6 C7 123.4 . . ?
C8 C6 C15 117(2) 16_556 . ?
C6 C6 C15 110.8 20 . ?
C8 C6 C15 117.7(2) 11 . ?
C9 C6 C15 2.4(6) 16_556 . ?
C5 C6 C15 116.1 . . ?
C7 C6 C15 120.3 . . ?
C8 C6 C9 103.4(15) 16_556 11 ?
C6 C6 C9 49.5 20 11 ?
C8 C6 C9 58.4 11 11 ?
C9 C6 C9 61.7 16_556 11 ?
C5 C6 C9 100.7(4) . 11 ?
C7 C6 C9 101.7(4) . 11 ?
C15 C6 C9 61.3 . 11 ?
C8 C6 C7 3.8(10) 16_556 16_556 ?
C6 C6 C7 80.55(7) 20 16_556 ?
C8 C6 C7 62.7(10) 11 16_556 ?
C9 C6 C7 113.3(8) 16_556 16_556 ?
C5 C6 C7 128.1(2) . 16_556 ?
C7 C6 C7 4.7(2) . 16_556 ?
C15 C6 C7 115.6(2) . 16_556 ?
C9 C6 C7 99.6(5) 11 16_556 ?
C8 C6 C15 105.8(12) 16_556 20 ?
C6 C6 C15 51.2 20 20 ?
C8 C6 C15 60.66(17) 11 20 ?
C9 C6 C15 60.0 16_556 20 ?
C5 C6 C15 99.7 . 20 ?
C7 C6 C15 104.2 . 20 ?
C15 C6 C15 59.5 . 20 ?
C9 C6 C15 2.6(3) 11 20 ?
C7 C6 C15 102.07(10) 16_556 20 ?
C7 C7 C8 147.2(3) 16_556 11 ?
C7 C7 C8 147.8(3) 16_556 16_556 ?
C8 C7 C8 24.9(2) 11 16_556 ?
C7 C7 C6 147.8 16_556 20 ?
C8 C7 C6 0.9(2) 11 20 ?
C8 C7 C6 24.06(11) 16_556 20 ?
C7 C7 C6 148.3 16_556 . ?
C8 C7 C6 24.27(12) 11 . ?
C8 C7 C6 0.7(2) 16_556 . ?
C6 C7 C6 23.4 20 . ?
C7 C7 C8 27.4 16_556 20 ?
C8 C7 C8 119.8(3) 11 20 ?
C8 C7 C8 125.8(3) 16_556 20 ?
C6 C7 C8 120.4 20 20 ?
C6 C7 C8 126.0 . 20 ?
C7 C7 C8 26.9 16_556 . ?
C8 C7 C8 125.7(3) 11 . ?
C8 C7 C8 120.9(3) 16_556 . ?
C6 C7 C8 126.0 20 . ?
C6 C7 C8 121.4 . . ?
C8 C7 C8 21.1 20 . ?
C7 C7 C6 27.5(2) 16_556 11 ?
C8 C7 C6 119.71(12) 11 11 ?
C8 C7 C6 125.42(11) 16_556 11 ?
C6 C7 C6 120.3(2) 20 11 ?
C6 C7 C6 125.67(19) . 11 ?
C8 C7 C6 0.6 20 11 ?
C8 C7 C6 20.56(8) . 11 ?
C7 C7 C6 27.0(2) 16_556 16_556 ?
C8 C7 C6 125.34(12) 11 16_556 ?
C8 C7 C6 120.74(12) 16_556 16_556 ?
C6 C7 C6 125.61(18) 20 16_556 ?
C6 C7 C6 121.2(2) . 16_556 ?
C8 C7 C6 20.72(7) 20 16_556 ?
C8 C7 C6 0.47(9) . 16_556 ?
C6 C7 C6 20.20(15) 11 16_556 ?
C7 C7 H7A 92.4 16_556 . ?
C8 C7 H7A 111.0 11 . ?
C8 C7 H7A 119.7 16_556 . ?
C6 C7 H7A 111.1 20 . ?
C6 C7 H7A 119.3 . . ?
C8 C7 H7A 111.8 20 . ?
C8 C7 H7A 119.2 . . ?
C6 C7 H7A 112.3 11 . ?
C6 C7 H7A 119.4 16_556 . ?
C6 C8 C8 96.5(4) 16_556 20 ?
C6 C8 C6 78.7(15) 16_556 11 ?
C8 C8 C6 17.8(11) 20 11 ?
C6 C8 C7 174.4(15) 16_556 16_556 ?
C8 C8 C7 78.39(11) 20 16_556 ?
C6 C8 C7 96.2(9) 11 16_556 ?
C6 C8 C9 59(2) 16_556 . ?
C8 C8 C9 110.8 20 . ?
C6 C8 C9 100.98(14) 11 . ?
C7 C8 C9 125.1(3) 16_556 . ?
C6 C8 C7 175.7(11) 16_556 . ?
C8 C8 C7 80.2 20 . ?
C6 C8 C7 98.0(11) 11 . ?
C7 C8 C7 5.4(3) 16_556 . ?
C9 C8 C7 119.8 . . ?
C6 C8 C5 47(2) 16_556 16_556 ?
C8 C8 C5 79.39(9) 20 16_556 ?
C6 C8 C5 67.0(11) 11 16_556 ?
C7 C8 C5 128.54(15) 16_556 16_556 ?
C9 C8 C5 106.10(17) . 16_556 ?
C7 C8 C5 133.89(17) . 16_556 ?
C6 C8 C15 57.2(15) 16_556 16_556 ?
C8 C8 C15 110.3 20 16_556 ?
C6 C8 C15 100.1(3) 11 16_556 ?
C7 C8 C15 126.7(8) 16_556 16_556 ?
C9 C8 C15 1.7(5) . 16_556 ?
C7 C8 C15 121.4(5) . 16_556 ?
C5 C8 C15 104.4(6) 16_556 16_556 ?
C6 C8 C9 70.6(11) 16_556 20 ?
C8 C8 C9 51.9 20 20 ?
C6 C8 C9 44.6(3) 11 20 ?
C7 C8 C9 107.43(13) 16_556 20 ?
C9 C8 C9 58.9 . 20 ?
C7 C8 C9 105.1 . 20 ?
C5 C8 C9 93.70(5) 16_556 20 ?
C15 C8 C9 58.5 16_556 20 ?
C6 C8 C15 68.7(8) 16_556 11 ?
C8 C8 C15 53.5 20 11 ?
C6 C8 C15 45.65(9) 11 11 ?
C7 C8 C15 109.5(5) 16_556 11 ?
C9 C8 C15 57.3 . 11 ?
C7 C8 C15 107.1(4) . 11 ?
C5 C8 C15 92.8(5) 16_556 11 ?
C15 C8 C15 56.8 16_556 11 ?
C9 C8 C15 2.2(3) 20 11 ?
C15 C9 C6 155(5) 16_556 16_556 ?
C15 C9 C8 161(5) 16_556 . ?
C6 C9 C8 6.7(6) 16_556 . ?
C15 C9 C10 78(5) 16_556 . ?
C6 C9 C10 126.7(6) 16_556 . ?
C8 C9 C10 120.1 . . ?
C15 C9 C9 105.0(5) 16_556 20 ?
C6 C9 C9 68.8 16_556 20 ?
C8 C9 C9 69.2 . 20 ?
C10 C9 C9 100.9 . 20 ?
C15 C9 C15 100.0(7) 16_556 11 ?
C6 C9 C15 73.3 16_556 11 ?
C8 C9 C15 74.0 . 11 ?
C10 C9 C15 100.1(4) . 11 ?
C9 C9 C15 5.01(18) 20 11 ?
C15 C9 O3 34(5) 16_556 . ?
C6 C9 O3 122.5(9) 16_556 . ?
C8 C9 O3 129.0(6) . . ?
C10 C9 O3 110.7(6) . . ?
C9 C9 O3 106.3(8) 20 . ?
C15 C9 O3 102.2(9) 11 . ?
C15 C9 C14 33(5) 16_556 16_556 ?
C6 C9 C14 122.7(8) 16_556 16_556 ?
C8 C9 C14 129.4(3) . 16_556 ?
C10 C9 C14 110.6(3) . 16_556 ?
C9 C9 C14 101.62(8) 20 16_556 ?
C15 C9 C14 97.4(5) 11 16_556 ?
O3 C9 C14 5.0(8) . 16_556 ?
C15 C9 C6 146(4) 16_556 11 ?
C6 C9 C6 19.3 16_556 11 ?
C8 C9 C6 20.65(13) . 11 ?
C10 C9 C6 123.7(4) . 11 ?
C9 C9 C6 49.5 20 11 ?
C15 C9 C6 54.0 11 11 ?
O3 C9 C6 122.5(8) . 11 ?
C14 C9 C6 120.8(7) 16_556 11 ?
C15 C9 C8 152(3) 16_556 20 ?
C6 C9 C8 18.02(19) 16_556 20 ?
C8 C9 C8 17.4 . 20 ?
C10 C9 C8 118.8 . 20 ?
C9 C9 C8 51.9 20 20 ?
C15 C9 C8 56.6 11 20 ?
O3 C9 C8 128.3(7) . 20 ?
C14 C9 C8 126.7(3) 16_556 20 ?
C6 C9 C8 6.0(4) 11 20 ?
C11 C10 C15 117.5(2) . 16_556 ?
C11 C10 C15 117.6 . . ?
C15 C10 C15 124.9(2) 16_556 . ?
C11 C10 C9 123.0 . . ?
C15 C10 C9 5.5(2) 16_556 . ?
C15 C10 C9 119.5 . . ?
C11 C10 C9 123.1(3) . 16_556 ?
C15 C10 C9 119.4 16_556 16_556 ?
C15 C10 C9 5.5(3) . 16_556 ?
C9 C10 C9 114.0(3) . 16_556 ?
C11 C10 C10 110.8 . 20 ?
C15 C10 C10 80.36(8) 16_556 20 ?
C15 C10 C10 80.3 . 20 ?
C9 C10 C10 79.1 . 20 ?
C9 C10 C10 79.04(8) 16_556 20 ?
C12 C11 C12 108.3(3) 16_556 . ?
C12 C11 C10 125.5(3) 16_556 . ?
C12 C11 C10 125.6 . . ?
C12 C11 C11 55.55(17) 16_556 7 ?
C12 C11 C11 55.8(5) . 7 ?
C10 C11 C11 170.8 . 7 ?
C12 C11 H11A 12.6 16_556 . ?
C12 C11 H11A 118.8 . . ?
C10 C11 H11A 115.6 . . ?
C11 C11 H11A 63.9 7 . ?
C11 C12 C11 68.1(4) . 7 ?
C11 C12 C13 114.4 . . ?
C11 C12 C13 162.57(16) 7 . ?
C11 C12 C13 162.10(12) . 22 ?
C11 C12 C13 115.8(6) 7 22 ?
C13 C12 C13 56.4(3) . 22 ?
C11 C12 H12A 123.6 . . ?
C11 C12 H12A 58.8 7 . ?
C13 C12 H12A 121.9 . . ?
C13 C12 H12A 68.0 22 . ?
C14 C13 C13 170.3 . 22 ?
C14 C13 O3 5.5(9) . 16_556 ?
C13 C13 O3 165.4(9) 22 16_556 ?
C14 C13 C12 122.4 . . ?
C13 C13 C12 61.5 22 . ?
O3 C13 C12 121.2(9) 16_556 . ?
C14 C13 C16 45.8(8) . 16_556 ?
C13 C13 C16 139.8(8) 22 16_556 ?
O3 C13 C16 51.0(9) 16_556 16_556 ?
C12 C13 C16 132.6(9) . 16_556 ?
C14 C13 H13A 118.2 . . ?
C13 C13 H13A 58.6 22 . ?
O3 C13 H13A 119.1 16_556 . ?
C12 C13 H13A 119.4 . . ?
C16 C13 H13A 91.1 16_556 . ?
O3 C14 C13 102(7) 16_556 . ?
O3 C14 C16 158(9) 16_556 16_556 ?
C13 C14 C16 89.1(12) . 16_556 ?
O3 C14 C15 72(10) 16_556 . ?
C13 C14 C15 120.6 . . ?
C16 C14 C15 119.2(8) 16_556 . ?
O3 C14 C9 71(10) 16_556 16_556 ?
C13 C14 C9 123.6(3) . 16_556 ?
C16 C14 C9 118.6(8) 16_556 16_556 ?
C15 C14 C9 3.0(3) . 16_556 ?
O3 C14 H14A 96.6 16_556 . ?
C13 C14 H14A 119.3 . . ?
C16 C14 H14A 61.4 16_556 . ?
C15 C14 H14A 120.1 . . ?
C9 C14 H14A 117.1 16_556 . ?
C9 C15 O3 143(5) 16_556 16_556 ?
C9 C15 C6 23(5) 16_556 . ?
O3 C15 C6 121.6(7) 16_556 . ?
C9 C15 C10 97(5) 16_556 . ?
O3 C15 C10 119.1(7) 16_556 . ?
C6 C15 C10 119.0 . . ?
C9 C15 C14 144(5) 16_556 . ?
O3 C15 C14 5.4(9) 16_556 . ?
C6 C15 C14 122.1 . . ?
C10 C15 C14 118.9 . . ?
C9 C15 C9 70.0(3) 16_556 11 ?
O3 C15 C9 110.0(10) 16_556 11 ?
C6 C15 C9 64.6 . 11 ?
C10 C15 C9 100.0(4) . 11 ?
C14 C15 C9 105.1(4) . 11 ?
C9 C15 C8 17(4) 16_556 16_556 ?
O3 C15 C8 127.5(10) 16_556 16_556 ?
C6 C15 C8 6.0(5) . 16_556 ?
C10 C15 C8 113.1(5) . 16_556 ?
C14 C15 C8 128.0(5) . 16_556 ?
C9 C15 C8 64.9 11 16_556 ?
C9 C15 C15 75.0(5) 16_556 20 ?
O3 C15 C15 106.1(9) 16_556 20 ?
C6 C15 C15 69.2 . 20 ?
C10 C15 C15 99.7 . 20 ?
C14 C15 C15 101.1 . 20 ?
C9 C15 C15 5.01(18) 11 20 ?
C8 C15 C15 69.7 16_556 20 ?
C9 C15 C6 31(3) 16_556 20 ?
O3 C15 C6 121.9(8) 16_556 20 ?
C6 C15 C6 18.0 . 20 ?
C10 C15 C6 117.4 . 20 ?
C14 C15 C6 120.4 . 20 ?
C9 C15 C6 46.7 11 20 ?
C8 C15 C6 19.22(14) 16_556 20 ?
C15 C15 C6 51.2 20 20 ?
C9 C15 C8 26(3) 16_556 11 ?
O3 C15 C8 127.2(10) 16_556 11 ?
C6 C15 C8 16.66(13) . 11 ?
C10 C15 C8 112.7(4) . 11 ?
C14 C15 C8 125.8(4) . 11 ?
C9 C15 C8 48.7 11 11 ?
C8 C15 C8 16.2 16_556 11 ?
C15 C15 C8 53.5 20 11 ?
C6 C15 C8 5.5(4) 20 11 ?
C14 C16 C14 99.4(17) 11 16_556 ?
C14 C16 O3 2.0(8) 11 20 ?
C14 C16 O3 100.2(18) 16_556 20 ?
C14 C16 O3 100.2(18) 11 . ?
C14 C16 O3 2.0(8) 16_556 . ?
O3 C16 O3 101(2) 20 . ?
C14 C16 C13 45.1(7) 11 11 ?
C14 C16 C13 121(2) 16_556 11 ?
O3 C16 C13 46.2(9) 20 11 ?
O3 C16 C13 123(2) . 11 ?
C14 C16 C13 121(2) 11 16_556 ?
C14 C16 C13 45.1(7) 16_556 16_556 ?
O3 C16 C13 123(2) 20 16_556 ?
O3 C16 C13 46.1(9) . 16_556 ?
C13 C16 C13 105.8(18) 11 16_556 ?
C14 C16 H16A 155.1 11 . ?
C14 C16 H16A 105.0 16_556 . ?
O3 C16 H16A 154.5 20 . ?
O3 C16 H16A 104.4 . . ?
C13 C16 H16A 115.1 11 . ?
C13 C16 H16A 75.4 16_556 . ?
C14 C16 H16B 53.4 11 . ?
C14 C16 H16B 112.2 16_556 . ?
O3 C16 H16B 54.8 20 . ?
O3 C16 H16B 114.1 . . ?
C13 C16 H16B 13.3 11 . ?
C13 C16 H16B 92.6 16_556 . ?
H16A C16 H16B 111.1 . . ?
C14 C16 H16C 66.2 11 . ?
C14 C16 H16C 109.1 16_556 . ?
O3 C16 H16C 64.3 20 . ?
O3 C16 H16C 107.8 . . ?
C13 C16 H16C 97.0 11 . ?
C13 C16 H16C 152.2 16_556 . ?
H16A C16 H16C 109.2 . . ?
H16B C16 H16C 110.0 . . ?

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
O1 Cu1 O1 C1 85.8(4) 24_565 . . . ?
O2 Cu1 O1 C1 -83.1(4) 12 . . . ?
O2 Cu1 O1 C1 6.7(10) 13_565 . . . ?
O1W Cu1 O1 C1 -176.1(4) . . . . ?
Cu1 Cu1 O1 C1 0.7(4) 13_565 . . . ?
Cu1 O1 C1 O2 0.7(8) . . . . ?
Cu1 O1 C1 C2 -178.4(3) . . . . ?
Cu1 O2 C1 O1 -2.3(8) 13_565 . . . ?
Cu1 O2 C1 C2 176.8(3) 13_565 . . . ?
O1 C1 C2 C3 10.4(8) . . . . ?
O2 C1 C2 C3 -168.8(5) . . . . ?
O1 C1 C2 C4 -170.8(5) . . . . ?
O2 C1 C2 C4 10.0(7) . . . . ?
C4 C2 C3 C2 -0.6(10) . . . 20 ?
C1 C2 C3 C2 178.3(4) . . . 20 ?
C3 C2 C4 C5 -9.5(8) . . . . ?
C1 C2 C4 C5 171.7(5) . . . . ?
C2 C4 C5 C6 172.0(4) . . . . ?
C2 C4 C5 C6 163.3(3) . . . 20 ?
C2 C4 C5 C8 165.9(4) . . . 16_556 ?
C2 C4 C5 C8 157.4(3) . . . 11 ?
C2 C4 C5 C4 16.6(9) . . . 20 ?
C6 C5 C6 C8 71.8(4) 20 . . 16_556 ?
C8 C5 C6 C8 58.3(8) 11 . . 16_556 ?
C4 C5 C6 C8 -93.5(4) . . . 16_556 ?
C4 C5 C6 C8 52.4(6) 20 . . 16_556 ?
C8 C5 C6 C6 -71.8(4) 16_556 . . 20 ?
C8 C5 C6 C6 -13.5(4) 11 . . 20 ?
C4 C5 C6 C6 -165.3(3) . . . 20 ?
C4 C5 C6 C6 -19.4(4) 20 . . 20 ?
C6 C5 C6 C8 13.5(4) 20 . . 11 ?
C8 C5 C6 C8 -58.3(8) 16_556 . . 11 ?
C4 C5 C6 C8 -151.8(6) . . . 11 ?
C4 C5 C6 C8 -5.9(5) 20 . . 11 ?
C6 C5 C6 C9 -107.6 20 . . 16_556 ?
C8 C5 C6 C9 -179.4(4) 16_556 . . 16_556 ?
C8 C5 C6 C9 -121.1(4) 11 . . 16_556 ?
C4 C5 C6 C9 87.1(3) . . . 16_556 ?
C4 C5 C6 C9 -127.0(4) 20 . . 16_556 ?
C6 C5 C6 C7 67.7 20 . . . ?
C8 C5 C6 C7 -4.1(4) 16_556 . . . ?
C8 C5 C6 C7 54.2(4) 11 . . . ?
C4 C5 C6 C7 -97.6(3) . . . . ?
C4 C5 C6 C7 48.3(4) 20 . . . ?
C6 C5 C6 C15 -107.2 20 . . . ?
C8 C5 C6 C15 -179.1(4) 16_556 . . . ?
C8 C5 C6 C15 -120.8(4) 11 . . . ?
C4 C5 C6 C15 87.4(3) . . . . ?
C4 C5 C6 C15 -126.7(4) 20 . . . ?
C6 C5 C6 C9 -44.08(19) 20 . . 11 ?
C8 C5 C6 C9 -115.9(6) 16_556 . . 11 ?
C8 C5 C6 C9 -57.6(2) 11 . . 11 ?
C4 C5 C6 C9 150.6(4) . . . 11 ?
C4 C5 C6 C9 -63.5(4) 20 . . 11 ?
C6 C5 C6 C7 67.2 20 . . 16_556 ?
C8 C5 C6 C7 -4.6(4) 16_556 . . 16_556 ?
C8 C5 C6 C7 53.7(4) 11 . . 16_556 ?
C4 C5 C6 C7 -98.1(3) . . . 16_556 ?
C4 C5 C6 C7 47.8(4) 20 . . 16_556 ?
C6 C5 C6 C15 -46.5 20 . . 20 ?
C8 C5 C6 C15 -118.4(4) 16_556 . . 20 ?
C8 C5 C6 C15 -60.1(4) 11 . . 20 ?
C4 C5 C6 C15 148.1(3) . . . 20 ?
C4 C5 C6 C15 -66.0(4) 20 . . 20 ?
C8 C6 C7 C7 46(21) 16_556 . . 16_556 ?
C6 C6 C7 C7 -108.2 20 . . 16_556 ?
C8 C6 C7 C7 -107.5(7) 11 . . 16_556 ?
C9 C6 C7 C7 0.1 16_556 . . 16_556 ?
C5 C6 C7 C7 -175.3 . . . 16_556 ?
C15 C6 C7 C7 -0.5 . . . 16_556 ?
C9 C6 C7 C7 -64.0(2) 11 . . 16_556 ?
C15 C6 C7 C7 -63.2 20 . . 16_556 ?
C8 C6 C7 C8 154(22) 16_556 . . 11 ?
C6 C6 C7 C8 -0.7(7) 20 . . 11 ?
C9 C6 C7 C8 107.6(7) 16_556 . . 11 ?
C5 C6 C7 C8 -67.8(7) . . . 11 ?
C15 C6 C7 C8 107.0(7) . . . 11 ?
C9 C6 C7 C8 43.5(5) 11 . . 11 ?
C7 C6 C7 C8 107.5(7) 16_556 . . 11 ?
C15 C6 C7 C8 44.3(7) 20 . . 11 ?
C6 C6 C7 C8 -155(21) 20 . . 16_556 ?
C8 C6 C7 C8 -154(22) 11 . . 16_556 ?
C9 C6 C7 C8 -46(21) 16_556 . . 16_556 ?
C5 C6 C7 C8 138(21) . . . 16_556 ?
C15 C6 C7 C8 -47(21) . . . 16_556 ?
C9 C6 C7 C8 -110(21) 11 . . 16_556 ?
C7 C6 C7 C8 -46(21) 16_556 . . 16_556 ?
C15 C6 C7 C8 -110(21) 20 . . 16_556 ?
C8 C6 C7 C6 155(21) 16_556 . . 20 ?
C8 C6 C7 C6 0.7(7) 11 . . 20 ?
C9 C6 C7 C6 108.3 16_556 . . 20 ?
C5 C6 C7 C6 -67.0 . . . 20 ?
C15 C6 C7 C6 107.8 . . . 20 ?
C9 C6 C7 C6 44.3(2) 11 . . 20 ?
C7 C6 C7 C6 108.2 16_556 . . 20 ?
C15 C6 C7 C6 45.0 20 . . 20 ?
C8 C6 C7 C8 71(21) 16_556 . . 20 ?
C6 C6 C7 C8 -84.0 20 . . 20 ?
C8 C6 C7 C8 -83.2(7) 11 . . 20 ?
C9 C6 C7 C8 24.4 16_556 . . 20 ?
C5 C6 C7 C8 -151.0 . . . 20 ?
C15 C6 C7 C8 23.8 . . . 20 ?
C9 C6 C7 C8 -39.7(2) 11 . . 20 ?
C7 C6 C7 C8 24.3 16_556 . . 20 ?
C15 C6 C7 C8 -38.9 20 . . 20 ?
C8 C6 C7 C8 46(21) 16_556 . . . ?
C6 C6 C7 C8 -108.8 20 . . . ?
C8 C6 C7 C8 -108.0(7) 11 . . . ?
C9 C6 C7 C8 -0.4 16_556 . . . ?
C5 C6 C7 C8 -175.8 . . . . ?
C15 C6 C7 C8 -1.0 . . . . ?
C9 C6 C7 C8 -64.5(2) 11 . . . ?
C7 C6 C7 C8 -0.5 16_556 . . . ?
C15 C6 C7 C8 -63.7 20 . . . ?
C8 C6 C7 C6 70(21) 16_556 . . 11 ?
C6 C6 C7 C6 -84.56(12) 20 . . 11 ?
C8 C6 C7 C6 -83.8(6) 11 . . 11 ?
C9 C6 C7 C6 23.76(12) 16_556 . . 11 ?
C5 C6 C7 C6 -151.57(12) . . . 11 ?
C15 C6 C7 C6 23.21(12) . . . 11 ?
C9 C6 C7 C6 -40.27(10) 11 . . 11 ?
C7 C6 C7 C6 23.69(12) 16_556 . . 11 ?
C15 C6 C7 C6 -39.54(12) 20 . . 11 ?
C8 C6 C7 C6 46(21) 16_556 . . 16_556 ?
C6 C6 C7 C6 -108.2 20 . . 16_556 ?
C8 C6 C7 C6 -107.5(7) 11 . . 16_556 ?
C9 C6 C7 C6 0.1 16_556 . . 16_556 ?
C5 C6 C7 C6 -175.3 . . . 16_556 ?
C15 C6 C7 C6 -0.5 . . . 16_556 ?
C9 C6 C7 C6 -64.0(2) 11 . . 16_556 ?
C7 C6 C7 C6 0.0 16_556 . . 16_556 ?
C15 C6 C7 C6 -63.2 20 . . 16_556 ?
C7 C7 C8 C6 -109(25) 16_556 . . 16_556 ?
C8 C7 C8 C6 41(25) 11 . . 16_556 ?
C8 C7 C8 C6 71(25) 16_556 . . 16_556 ?
C6 C7 C8 C6 42(25) 20 . . 16_556 ?
C6 C7 C8 C6 70(25) . . . 16_556 ?
C8 C7 C8 C6 -39(25) 20 . . 16_556 ?
C6 C7 C8 C6 -38(25) 11 . . 16_556 ?
C7 C7 C8 C8 -70.0 16_556 . . 20 ?
C8 C7 C8 C8 80.60(17) 11 . . 20 ?
C8 C7 C8 C8 110.0 16_556 . . 20 ?
C6 C7 C8 C8 81.7 20 . . 20 ?
C6 C7 C8 C8 109.4 . . . 20 ?
C6 C7 C8 C8 0.8(6) 11 . . 20 ?
C6 C7 C8 C8 39(25) 16_556 . . 20 ?
C7 C7 C8 C6 -70.9(5) 16_556 . . 11 ?
C8 C7 C8 C6 79.8(4) 11 . . 11 ?
C8 C7 C8 C6 109.1(6) 16_556 . . 11 ?
C6 C7 C8 C6 80.8(6) 20 . . 11 ?
C6 C7 C8 C6 108.5(6) . . . 11 ?
C8 C7 C8 C6 -0.8(6) 20 . . 11 ?
C6 C7 C8 C6 38(25) 16_556 . . 11 ?
C8 C7 C8 C7 150.63(16) 11 . . 16_556 ?
C8 C7 C8 C7 180.0 16_556 . . 16_556 ?
C6 C7 C8 C7 151.7 20 . . 16_556 ?
C6 C7 C8 C7 179.4 . . . 16_556 ?
C8 C7 C8 C7 70.0 20 . . 16_556 ?
C6 C7 C8 C7 70.9(5) 11 . . 16_556 ?
C6 C7 C8 C7 109(25) 16_556 . . 16_556 ?
C7 C7 C8 C9 -178(100) 16_556 . . . ?
C8 C7 C8 C9 -27.80(16) 11 . . . ?
C8 C7 C8 C9 1.6 16_556 . . . ?
C6 C7 C8 C9 -26.7 20 . . . ?
C6 C7 C8 C9 1.0 . . . . ?
C8 C7 C8 C9 -108.4 20 . . . ?
C6 C7 C8 C9 -107.6(6) 11 . . . ?
C6 C7 C8 C9 -69(25) 16_556 . . . ?
C7 C7 C8 C5 -5.2 16_556 . . 16_556 ?
C8 C7 C8 C5 145.40(13) 11 . . 16_556 ?
C8 C7 C8 C5 174.8 16_556 . . 16_556 ?
C6 C7 C8 C5 146.5 20 . . 16_556 ?
C6 C7 C8 C5 174.2 . . . 16_556 ?
C8 C7 C8 C5 64.8 20 . . 16_556 ?
C6 C7 C8 C5 65.6(5) 11 . . 16_556 ?
C6 C7 C8 C5 104(25) 16_556 . . 16_556 ?
C7 C7 C8 C15 -178(100) 16_556 . . 16_556 ?
C8 C7 C8 C15 -27.30(15) 11 . . 16_556 ?
C8 C7 C8 C15 2.1 16_556 . . 16_556 ?
C6 C7 C8 C15 -26.2 20 . . 16_556 ?
C6 C7 C8 C15 1.5 . . . 16_556 ?
C8 C7 C8 C15 -107.9 20 . . 16_556 ?
C6 C7 C8 C15 -107.1(5) 11 . . 16_556 ?
C6 C7 C8 C15 -69(25) 16_556 . . 16_556 ?
C7 C7 C8 C9 -115.9 16_556 . . 20 ?
C8 C7 C8 C9 34.73(17) 11 . . 20 ?
C8 C7 C8 C9 64.1 16_556 . . 20 ?
C6 C7 C8 C9 35.8 20 . . 20 ?
C6 C7 C8 C9 63.5 . . . 20 ?
C8 C7 C8 C9 -45.9 20 . . 20 ?
C6 C7 C8 C9 -45.0(6) 11 . . 20 ?
C6 C7 C8 C9 -7(25) 16_556 . . 20 ?
C7 C7 C8 C15 -116.81(17) 16_556 . . 11 ?
C8 C7 C8 C15 33.8 11 . . 11 ?
C8 C7 C8 C15 63.19(18) 16_556 . . 11 ?
C6 C7 C8 C15 34.89(17) 20 . . 11 ?
C6 C7 C8 C15 62.59(18) . . . 11 ?
C8 C7 C8 C15 -46.78(17) 20 . . 11 ?
C6 C7 C8 C15 -45.9(4) 11 . . 11 ?
C6 C7 C8 C15 -8(25) 16_556 . . 11 ?
C6 C8 C9 C15 -10(4) 16_556 . . 16_556 ?
C8 C8 C9 C15 75(5) 20 . . 16_556 ?
C6 C8 C9 C15 59(3) 11 . . 16_556 ?
C7 C8 C9 C15 165(5) 16_556 . . 16_556 ?
C7 C8 C9 C15 165(5) . . . 16_556 ?
C5 C8 C9 C15 -10(5) 16_556 . . 16_556 ?
C9 C8 C9 C15 75(5) 20 . . 16_556 ?
C15 C8 C9 C15 73(4) 11 . . 16_556 ?
C8 C8 C9 C6 84.9(3) 20 . . 16_556 ?
C6 C8 C9 C6 69.4(9) 11 . . 16_556 ?
C7 C8 C9 C6 175.2(3) 16_556 . . 16_556 ?
C7 C8 C9 C6 175.3(4) . . . 16_556 ?
C5 C8 C9 C6 0.4(3) 16_556 . . 16_556 ?
C15 C8 C9 C6 10(4) 16_556 . . 16_556 ?
C9 C8 C9 C6 84.9(3) 20 . . 16_556 ?
C15 C8 C9 C6 83.29(14) 11 . . 16_556 ?
C6 C8 C9 C10 -175.8(3) 16_556 . . . ?
C8 C8 C9 C10 -90.9 20 . . . ?
C6 C8 C9 C10 -106.4(13) 11 . . . ?
C7 C8 C9 C10 -0.6 16_556 . . . ?
C7 C8 C9 C10 -0.5 . . . . ?
C5 C8 C9 C10 -175.4 16_556 . . . ?
C15 C8 C9 C10 -166(5) 16_556 . . . ?
C9 C8 C9 C10 -90.9 20 . . . ?
C15 C8 C9 C10 -92.5(5) 11 . . . ?
C6 C8 C9 C9 -84.9(3) 16_556 . . 20 ?
C8 C8 C9 C9 0.0 20 . . 20 ?
C6 C8 C9 C9 -15.5(13) 11 . . 20 ?
C7 C8 C9 C9 90.2 16_556 . . 20 ?
C7 C8 C9 C9 90.4 . . . 20 ?
C5 C8 C9 C9 -84.5 16_556 . . 20 ?
C15 C8 C9 C9 -75(5) 16_556 . . 20 ?
C15 C8 C9 C9 -1.7(5) 11 . . 20 ?
C6 C8 C9 C15 -83.29(15) 16_556 . . 11 ?
C8 C8 C9 C15 1.7(5) 20 . . 11 ?
C6 C8 C9 C15 -13.9(8) 11 . . 11 ?
C7 C8 C9 C15 91.9(5) 16_556 . . 11 ?
C7 C8 C9 C15 92.0(5) . . . 11 ?
C5 C8 C9 C15 -82.9(5) 16_556 . . 11 ?
C15 C8 C9 C15 -73(4) 16_556 . . 11 ?
C9 C8 C9 C15 1.7(5) 20 . . 11 ?
C6 C8 C9 O3 9.6(11) 16_556 . . . ?
C8 C8 C9 O3 94.5(10) 20 . . . ?
C6 C8 C9 O3 79.0(17) 11 . . . ?
C7 C8 C9 O3 -175.3(10) 16_556 . . . ?
C7 C8 C9 O3 -175.1(10) . . . . ?
C5 C8 C9 O3 10.0(11) 16_556 . . . ?
C15 C8 C9 O3 20(5) 16_556 . . . ?
C9 C8 C9 O3 94.5(10) 20 . . . ?
C15 C8 C9 O3 92.9(12) 11 . . . ?
C6 C8 C9 C14 3.2(3) 16_556 . . 16_556 ?
C8 C8 C9 C14 88.1 20 . . 16_556 ?
C6 C8 C9 C14 72.6(12) 11 . . 16_556 ?
C7 C8 C9 C14 178.3 16_556 . . 16_556 ?
C7 C8 C9 C14 178.5 . . . 16_556 ?
C5 C8 C9 C14 3.6 16_556 . . 16_556 ?
C15 C8 C9 C14 13(5) 16_556 . . 16_556 ?
C9 C8 C9 C14 88.1 20 . . 16_556 ?
C15 C8 C9 C14 86.5(5) 11 . . 16_556 ?
C6 C8 C9 C6 -69.4(9) 16_556 . . 11 ?
C8 C8 C9 C6 15.5(12) 20 . . 11 ?
C7 C8 C9 C6 105.7(12) 16_556 . . 11 ?
C7 C8 C9 C6 105.9(13) . . . 11 ?
C5 C8 C9 C6 -69.0(12) 16_556 . . 11 ?
C15 C8 C9 C6 -59(3) 16_556 . . 11 ?
C9 C8 C9 C6 15.5(13) 20 . . 11 ?
C15 C8 C9 C6 13.9(8) 11 . . 11 ?
C6 C8 C9 C8 -84.9(3) 16_556 . . 20 ?
C6 C8 C9 C8 -15.5(12) 11 . . 20 ?
C7 C8 C9 C8 90.2 16_556 . . 20 ?
C7 C8 C9 C8 90.4 . . . 20 ?
C5 C8 C9 C8 -84.5 16_556 . . 20 ?
C15 C8 C9 C8 -75(5) 16_556 . . 20 ?
C9 C8 C9 C8 0.0 20 . . 20 ?
C15 C8 C9 C8 -1.7(5) 11 . . 20 ?
C14 O3 C9 C15 73(7) 16_556 . . 16_556 ?
C13 O3 C9 C15 -5(2) 16_556 . . 16_556 ?
C16 O3 C9 C15 92(3) . . . 16_556 ?
C14 O3 C9 C6 -94(8) 16_556 . . 16_556 ?
C13 O3 C9 C6 -172.8(11) 16_556 . . 16_556 ?
C15 O3 C9 C6 -168(2) 16_556 . . 16_556 ?
C16 O3 C9 C6 -76(2) . . . 16_556 ?
C14 O3 C9 C8 -96(8) 16_556 . . . ?
C13 O3 C9 C8 -174.1(9) 16_556 . . . ?
C15 O3 C9 C8 -169(2) 16_556 . . . ?
C16 O3 C9 C8 -77(2) . . . . ?
C14 O3 C9 C10 89(8) 16_556 . . . ?
C13 O3 C9 C10 10.9(19) 16_556 . . . ?
C15 O3 C9 C10 16(2) 16_556 . . . ?
C16 O3 C9 C10 108.1(18) . . . . ?
C14 O3 C9 C9 -20(8) 16_556 . . 20 ?
C13 O3 C9 C9 -97.9(16) 16_556 . . 20 ?
C15 O3 C9 C9 -93(2) 16_556 . . 20 ?
C16 O3 C9 C9 -1(2) . . . 20 ?
C14 O3 C9 C15 -17(8) 16_556 . . 11 ?
C13 O3 C9 C15 -95.0(16) 16_556 . . 11 ?
C15 O3 C9 C15 -90(2) 16_556 . . 11 ?
C16 O3 C9 C15 2(2) . . . 11 ?
C13 O3 C9 C14 -78(8) 16_556 . . 16_556 ?
C15 O3 C9 C14 -73(7) 16_556 . . 16_556 ?
C16 O3 C9 C14 19(7) . . . 16_556 ?
C14 O3 C9 C6 -72(8) 16_556 . . 11 ?
C13 O3 C9 C6 -149.9(12) 16_556 . . 11 ?
C15 O3 C9 C6 -145(2) 16_556 . . 11 ?
C16 O3 C9 C6 -53(2) . . . 11 ?
C14 O3 C9 C8 -73(8) 16_556 . . 20 ?
C13 O3 C9 C8 -151.8(10) 16_556 . . 20 ?
C15 O3 C9 C8 -147(2) 16_556 . . 20 ?
C16 O3 C9 C8 -55(2) . . . 20 ?
C15 C9 C10 C11 4.6(2) 16_556 . . . ?
C6 C9 C10 C11 179.4 16_556 . . . ?
C8 C9 C10 C11 180.0 . . . . ?
C9 C9 C10 C11 107.8 20 . . . ?
C15 C9 C10 C11 102.8(3) 11 . . . ?
O3 C9 C10 C11 -4.5(9) . . . . ?
C14 C9 C10 C11 0.8 16_556 . . . ?
C6 C9 C10 C11 155.99(13) 11 . . . ?
C8 C9 C10 C11 160.1 20 . . . ?
C6 C9 C10 C15 174.8(2) 16_556 . . 16_556 ?
C8 C9 C10 C15 175.4(2) . . . 16_556 ?
C9 C9 C10 C15 103.2(2) 20 . . 16_556 ?
C15 C9 C10 C15 98.2 11 . . 16_556 ?
O3 C9 C10 C15 -9.1(9) . . . 16_556 ?
C14 C9 C10 C15 -3.7(2) 16_556 . . 16_556 ?
C6 C9 C10 C15 151.42(10) 11 . . 16_556 ?
C8 C9 C10 C15 155.5(2) 20 . . 16_556 ?
C15 C9 C10 C15 -175.4(2) 16_556 . . . ?
C6 C9 C10 C15 -0.6 16_556 . . . ?
C8 C9 C10 C15 0.0 . . . . ?
C9 C9 C10 C15 -72.2 20 . . . ?
C15 C9 C10 C15 -77.2(3) 11 . . . ?
O3 C9 C10 C15 175.5(9) . . . . ?
C14 C9 C10 C15 -179.2 16_556 . . . ?
C6 C9 C10 C15 -24.00(13) 11 . . . ?
C8 C9 C10 C15 -19.9 20 . . . ?
C15 C9 C10 C9 -175.9(2) 16_556 . . 16_556 ?
C6 C9 C10 C9 -1.1 16_556 . . 16_556 ?
C8 C9 C10 C9 -0.5 . . . 16_556 ?
C9 C9 C10 C9 -72.7 20 . . 16_556 ?
C15 C9 C10 C9 -77.7(3) 11 . . 16_556 ?
O3 C9 C10 C9 175.1(9) . . . 16_556 ?
C14 C9 C10 C9 -179.6 16_556 . . 16_556 ?
C6 C9 C10 C9 -24.45(12) 11 . . 16_556 ?
C8 C9 C10 C9 -20.4 20 . . 16_556 ?
C15 C9 C10 C10 -103.2(2) 16_556 . . 20 ?
C6 C9 C10 C10 71.6 16_556 . . 20 ?
C8 C9 C10 C10 72.2 . . . 20 ?
C9 C9 C10 C10 0.0 20 . . 20 ?
C15 C9 C10 C10 -5.0(3) 11 . . 20 ?
O3 C9 C10 C10 -112.3(9) . . . 20 ?
C14 C9 C10 C10 -107.0 16_556 . . 20 ?
C6 C9 C10 C10 48.22(13) 11 . . 20 ?
C8 C9 C10 C10 52.3 20 . . 20 ?
C15 C10 C11 C12 -4.2 16_556 . . 16_556 ?
C15 C10 C11 C12 175.26(5) . . . 16_556 ?
C9 C10 C11 C12 -4.73(5) . . . 16_556 ?
C9 C10 C11 C12 175.75(5) 16_556 . . 16_556 ?
C10 C10 C11 C12 85.51(5) 20 . . 16_556 ?
C15 C10 C11 C12 -175.2 16_556 . . . ?
C15 C10 C11 C12 4.3 . . . . ?
C9 C10 C11 C12 -175.7 . . . . ?
C9 C10 C11 C12 4.7 16_556 . . . ?
C10 C10 C11 C12 -85.5 20 . . . ?
C15 C10 C11 C11 89(3) 16_556 . . 7 ?
C15 C10 C11 C11 -91(3) . . . 7 ?
C9 C10 C11 C11 89(3) . . . 7 ?
C9 C10 C11 C11 -91(3) 16_556 . . 7 ?
C10 C10 C11 C11 179(100) 20 . . 7 ?
C12 C11 C12 C11 18.83(11) 16_556 . . 7 ?
C10 C11 C12 C11 -168.87(11) . . . 7 ?
C12 C11 C12 C13 -180.0 16_556 . . . ?
C10 C11 C12 C13 -7.7 . . . . ?
C11 C11 C12 C13 161.22(11) 7 . . . ?
C12 C11 C12 C13 124.9(8) 16_556 . . 22 ?
C10 C11 C12 C13 -62.8(8) . . . 22 ?
C11 C11 C12 C13 106.1(8) 7 . . 22 ?
C11 C12 C13 C14 7.4 . . . . ?
C11 C12 C13 C14 101.8(12) 7 . . . ?
C13 C12 C13 C14 169.7 22 . . . ?
C11 C12 C13 C13 -162.4 . . . 22 ?
C11 C12 C13 C13 -67.9(12) 7 . . 22 ?
C11 C12 C13 O3 1.1(10) . . . 16_556 ?
C11 C12 C13 O3 95.5(16) 7 . . 16_556 ?
C13 C12 C13 O3 163.4(10) 22 . . 16_556 ?
C11 C12 C13 C16 64.7(10) . . . 16_556 ?
C11 C12 C13 C16 159.2(17) 7 . . 16_556 ?
C13 C12 C13 C16 -132.9(10) 22 . . 16_556 ?
C13 C13 C14 O3 32(10) 22 . . 16_556 ?
C12 C13 C14 O3 -79(10) . . . 16_556 ?
C16 C13 C14 O3 161(10) 16_556 . . 16_556 ?
C13 C13 C14 C16 -129.1(12) 22 . . 16_556 ?
O3 C13 C14 C16 -161(10) 16_556 . . 16_556 ?
C12 C13 C14 C16 120.0(12) . . . 16_556 ?
C13 C13 C14 C15 107.1 22 . . . ?
O3 C13 C14 C15 75(10) 16_556 . . . ?
C12 C13 C14 C15 -3.9 . . . . ?
C16 C13 C14 C15 -123.9(12) 16_556 . . . ?
C13 C13 C14 C9 106.6 22 . . 16_556 ?
O3 C13 C14 C9 75(10) 16_556 . . 16_556 ?
C12 C13 C14 C9 -4.3 . . . 16_556 ?
C16 C13 C14 C9 -124.3(12) 16_556 . . 16_556 ?
C8 C6 C15 C9 8(3) 16_556 . . 16_556 ?
C6 C6 C15 C9 101(3) 20 . . 16_556 ?
C8 C6 C15 C9 83(4) 11 . . 16_556 ?
C5 C6 C15 C9 -173(3) . . . 16_556 ?
C7 C6 C15 C9 12(3) . . . 16_556 ?
C9 C6 C15 C9 99(3) 11 . . 16_556 ?
C7 C6 C15 C9 12(3) 16_556 . . 16_556 ?
C15 C6 C15 C9 101(3) 20 . . 16_556 ?
C8 C6 C15 O3 170.1(11) 16_556 . . 16_556 ?
C6 C6 C15 O3 -96.6(10) 20 . . 16_556 ?
C8 C6 C15 O3 -114.7(17) 11 . . 16_556 ?
C9 C6 C15 O3 162(3) 16_556 . . 16_556 ?
C5 C6 C15 O3 -10.7(10) . . . 16_556 ?
C7 C6 C15 O3 174.2(10) . . . 16_556 ?
C9 C6 C15 O3 -98.8(12) 11 . . 16_556 ?
C7 C6 C15 O3 174.1(10) 16_556 . . 16_556 ?
C15 C6 C15 O3 -96.6(10) 20 . . 16_556 ?
C8 C6 C15 C10 -3.5(3) 16_556 . . . ?
C6 C6 C15 C10 89.7 20 . . . ?
C8 C6 C15 C10 71.7(14) 11 . . . ?
C9 C6 C15 C10 -11(3) 16_556 . . . ?
C5 C6 C15 C10 175.7 . . . . ?
C7 C6 C15 C10 0.5 . . . . ?
C9 C6 C15 C10 87.5(5) 11 . . . ?
C7 C6 C15 C10 0.5 16_556 . . . ?
C15 C6 C15 C10 89.7 20 . . . ?
C8 C6 C15 C14 176.5(3) 16_556 . . . ?
C6 C6 C15 C14 -90.3 20 . . . ?
C8 C6 C15 C14 -108.4(14) 11 . . . ?
C9 C6 C15 C14 169(3) 16_556 . . . ?
C5 C6 C15 C14 -4.4 . . . . ?
C7 C6 C15 C14 -179.5 . . . . ?
C9 C6 C15 C14 -92.5(5) 11 . . . ?
C7 C6 C15 C14 -179.6 16_556 . . . ?
C15 C6 C15 C14 -90.3 20 . . . ?
C8 C6 C15 C9 -91.1(8) 16_556 . . 11 ?
C6 C6 C15 C9 2.2(5) 20 . . 11 ?
C8 C6 C15 C9 -15.9(9) 11 . . 11 ?
C9 C6 C15 C9 -99(4) 16_556 . . 11 ?
C5 C6 C15 C9 88.1(5) . . . 11 ?
C7 C6 C15 C9 -87.0(5) . . . 11 ?
C7 C6 C15 C9 -87.1(5) 16_556 . . 11 ?
C15 C6 C15 C9 2.2(5) 20 . . 11 ?
C6 C6 C15 C8 93.2(3) 20 . . 16_556 ?
C8 C6 C15 C8 75.2(17) 11 . . 16_556 ?
C9 C6 C15 C8 -8(3) 16_556 . . 16_556 ?
C5 C6 C15 C8 179.2(3) . . . 16_556 ?
C7 C6 C15 C8 4.0(3) . . . 16_556 ?
C9 C6 C15 C8 91.1(8) 11 . . 16_556 ?
C7 C6 C15 C8 4.0(3) 16_556 . . 16_556 ?
C15 C6 C15 C8 93.2(3) 20 . . 16_556 ?
C8 C6 C15 C15 -93.2(3) 16_556 . . 20 ?
C6 C6 C15 C15 0.0 20 . . 20 ?
C8 C6 C15 C15 -18.0(14) 11 . . 20 ?
C9 C6 C15 C15 -101(3) 16_556 . . 20 ?
C5 C6 C15 C15 85.9 . . . 20 ?
C7 C6 C15 C15 -89.2 . . . 20 ?
C9 C6 C15 C15 -2.2(5) 11 . . 20 ?
C7 C6 C15 C15 -89.3 16_556 . . 20 ?
C8 C6 C15 C6 -93.2(3) 16_556 . . 20 ?
C8 C6 C15 C6 -18.0(14) 11 . . 20 ?
C9 C6 C15 C6 -101(3) 16_556 . . 20 ?
C5 C6 C15 C6 85.9 . . . 20 ?
C7 C6 C15 C6 -89.2 . . . 20 ?
C9 C6 C15 C6 -2.2(5) 11 . . 20 ?
C7 C6 C15 C6 -89.3 16_556 . . 20 ?
C15 C6 C15 C6 0.0 20 . . 20 ?
C8 C6 C15 C8 -75.2(17) 16_556 . . 11 ?
C6 C6 C15 C8 18.0(14) 20 . . 11 ?
C9 C6 C15 C8 -83(4) 16_556 . . 11 ?
C5 C6 C15 C8 104.0(14) . . . 11 ?
C7 C6 C15 C8 -71.2(14) . . . 11 ?
C9 C6 C15 C8 15.9(9) 11 . . 11 ?
C7 C6 C15 C8 -71.2(14) 16_556 . . 11 ?
C15 C6 C15 C8 18.0(14) 20 . . 11 ?
C11 C10 C15 C9 175.7(2) . . . 16_556 ?
C15 C10 C15 C9 -4.9(2) 16_556 . . 16_556 ?
C9 C10 C15 C9 -4.3(2) . . . 16_556 ?
C10 C10 C15 C9 -75.8(2) 20 . . 16_556 ?
C11 C10 C15 O3 6.2(10) . . . 16_556 ?
C15 C10 C15 O3 -174.4(10) 16_556 . . 16_556 ?
C9 C10 C15 O3 -173.8(10) . . . 16_556 ?
C9 C10 C15 O3 -169.5(10) 16_556 . . 16_556 ?
C10 C10 C15 O3 114.7(10) 20 . . 16_556 ?
C11 C10 C15 C6 180.0 . . . . ?
C15 C10 C15 C6 -0.5 16_556 . . . ?
C9 C10 C15 C6 0.0 . . . . ?
C9 C10 C15 C6 4.3(2) 16_556 . . . ?
C10 C10 C15 C6 -71.5 20 . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C15 C10 C15 C14 179.5 16_556 . . . ?
C9 C10 C15 C14 180.0 . . . . ?
C9 C10 C15 C14 -175.7(2) 16_556 . . . ?
C10 C10 C15 C14 108.5 20 . . . ?
C11 C10 C15 C9 -113.6(2) . . . 11 ?
C15 C10 C15 C9 65.9(2) 16_556 . . 11 ?
C9 C10 C15 C9 66.4(2) . . . 11 ?
C9 C10 C15 C9 70.8(4) 16_556 . . 11 ?
C10 C10 C15 C9 -5.1(2) 20 . . 11 ?
C11 C10 C15 C8 179.6 . . . 16_556 ?
C15 C10 C15 C8 -0.9 16_556 . . 16_556 ?
C9 C10 C15 C8 -0.4 . . . 16_556 ?
C9 C10 C15 C8 3.9(2) 16_556 . . 16_556 ?
C10 C10 C15 C8 -71.9 20 . . 16_556 ?
C11 C10 C15 C15 -108.5 . . . 20 ?
C15 C10 C15 C15 71.0 16_556 . . 20 ?
C9 C10 C15 C15 71.5 . . . 20 ?
C9 C10 C15 C15 75.8(2) 16_556 . . 20 ?
C10 C10 C15 C15 0.0 20 . . 20 ?
C11 C10 C15 C6 -159.7 . . . 20 ?
C15 C10 C15 C6 19.8 16_556 . . 20 ?
C9 C10 C15 C6 20.3 . . . 20 ?
C9 C10 C15 C6 24.7(2) 16_556 . . 20 ?
C10 C10 C15 C6 -51.2 20 . . 20 ?
C11 C10 C15 C8 -162.84(6) . . . 11 ?
C15 C10 C15 C8 16.61(6) 16_556 . . 11 ?
C9 C10 C15 C8 17.15(6) . . . 11 ?
C9 C10 C15 C8 21.5(3) 16_556 . . 11 ?
C10 C10 C15 C8 -54.36(6) 20 . . 11 ?
O3 C14 C15 C9 -80(8) 16_556 . . 16_556 ?
C13 C14 C15 C9 -172.6(6) . . . 16_556 ?
C16 C14 C15 C9 79.3(19) 16_556 . . 16_556 ?
C13 C14 C15 O3 -93(8) . . . 16_556 ?
C16 C14 C15 O3 159(8) 16_556 . . 16_556 ?
C9 C14 C15 O3 80(8) 16_556 . . 16_556 ?
O3 C14 C15 C6 -87(8) 16_556 . . . ?
C13 C14 C15 C6 180.0 . . . . ?
C16 C14 C15 C6 72.0(18) 16_556 . . . ?
C9 C14 C15 C6 -7.4(6) 16_556 . . . ?
O3 C14 C15 C10 93(8) 16_556 . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C16 C14 C15 C10 -108.0(18) 16_556 . . . ?
C9 C14 C15 C10 172.6(6) 16_556 . . . ?
O3 C14 C15 C9 -156(8) 16_556 . . 11 ?
C13 C14 C15 C9 110.8(3) . . . 11 ?
C16 C14 C15 C9 2.7(17) 16_556 . . 11 ?
C9 C14 C15 C9 -76.6(9) 16_556 . . 11 ?
O3 C14 C15 C8 -86(8) 16_556 . . 16_556 ?
C13 C14 C15 C8 -179.5 . . . 16_556 ?
C16 C14 C15 C8 72.4(18) 16_556 . . 16_556 ?
C9 C14 C15 C8 -6.9(6) 16_556 . . 16_556 ?
O3 C14 C15 C15 -159(8) 16_556 . . 20 ?
C13 C14 C15 C15 107.7 . . . 20 ?
C16 C14 C15 C15 -0.4(18) 16_556 . . 20 ?
C9 C14 C15 C15 -79.7(6) 16_556 . . 20 ?
O3 C14 C15 C6 -108(8) 16_556 . . 20 ?
C13 C14 C15 C6 159.0 . . . 20 ?
C16 C14 C15 C6 51.0(18) 16_556 . . 20 ?
C9 C14 C15 C6 -28.3(6) 16_556 . . 20 ?
O3 C14 C15 C8 -107(8) 16_556 . . 11 ?
C13 C14 C15 C8 160.40(10) . . . 11 ?
C16 C14 C15 C8 52.4(17) 16_556 . . 11 ?
C9 C14 C15 C8 -27.0(7) 16_556 . . 11 ?
C14 O3 C16 C14 65(23) 16_556 . . 11 ?
C13 O3 C16 C14 123(2) 16_556 . . 11 ?
C15 O3 C16 C14 3(3) 16_556 . . 11 ?
C9 O3 C16 C14 -1(3) . . . 11 ?
C13 O3 C16 C14 58(22) 16_556 . . 16_556 ?
C15 O3 C16 C14 -63(23) 16_556 . . 16_556 ?
C9 O3 C16 C14 -66(23) . . . 16_556 ?
C14 O3 C16 O3 67(23) 16_556 . . 20 ?
C13 O3 C16 O3 125(2) 16_556 . . 20 ?
C15 O3 C16 O3 4(3) 16_556 . . 20 ?
C9 O3 C16 O3 1(3) . . . 20 ?
C14 O3 C16 C13 23(23) 16_556 . . 11 ?
C13 O3 C16 C13 81(2) 16_556 . . 11 ?
C15 O3 C16 C13 -40(3) 16_556 . . 11 ?
C9 O3 C16 C13 -43(3) . . . 11 ?
C14 O3 C16 C13 -58(22) 16_556 . . 16_556 ?
C15 O3 C16 C13 -120.5(18) 16_556 . . 16_556 ?
C9 O3 C16 C13 -124.0(17) . . . 16_556 ?

_diffrn_measured_fraction_theta_max 0.810
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.810
_refine_diff_density_max         1.118
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.090

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 24.9 29.4
2 0.000 0.000 0.500 24.9 28.4
3 -0.018 0.260 0.000 3618.2 983.9
_platon_squeeze_details          
; ?
;

_vrf_PLAT029_dp                  
;
PROBLEM: diffrn_measured_fraction_theta_full value Low .      0.810 Note 
RESPONSE: We made several attempts to obtain better quality data for
this structure, however, due to poor crystal, significant numbers of reflections are
missed at higher theta values. We are confidant the structural
characterization is valid.
;
