# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_d
_database_code_depnum_ccdc_archive 'CCDC 1558537'
_audit_update_record             
;
2017-06-25 deposited with the CCDC.
2017-08-10 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P6(3)/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                   18.4455(6)
_cell_length_b                   18.4455(6)
_cell_length_c                   26.4268(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7786.7(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    28201
_cell_measurement_theta_min      1
_cell_measurement_theta_max      74

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1956
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7559
_exptl_absorpt_correction_T_max  0.8107
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\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       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28201
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.34
_diffrn_reflns_theta_max         73.91
_reflns_number_total             2942
_reflns_number_gt                1516
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.4500P)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         2942
_refine_ls_number_parameters     143
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.1875
_refine_ls_R_factor_gt           0.1593
_refine_ls_wR_factor_ref         0.5563
_refine_ls_wR_factor_gt          0.5094
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.251
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.003

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 0.52397(5) 0.47603(5) -0.04131(7) 0.1376(14) Uani 1 2 d S . .
O1 O 0.6282(4) 0.5185(5) -0.0046(3) 0.129(2) Uani 1 1 d DU . .
O2 O 0.5918(6) 0.5641(7) 0.0641(3) 0.158(3) Uani 1 1 d DU . .
O3 O 0.962(3) 0.841(3) 0.3999(11) 0.188(14) Uani 0.25 1 d PDU . .
O1W O 0.5619(6) 0.4381(6) -0.1093(7) 0.212(6) Uani 1 2 d SU . .
C1 C 0.6393(7) 0.5493(7) 0.0381(4) 0.138(3) Uani 1 1 d DU . .
C2 C 0.7182(7) 0.5709(7) 0.0617(4) 0.147(4) Uani 1 1 d DU . .
C3 C 0.7789(4) 0.5579(9) 0.0402(5) 0.128(4) Uani 1 2 d SDU . .
H3 H 0.7687 0.5375 0.0064 0.153 Uiso 1 2 calc SR . .
C4 C 0.7424(10) 0.6161(11) 0.1089(5) 0.186(5) Uani 1 1 d DU . .
H4 H 0.7178 0.6473 0.1211 0.223 Uiso 1 1 calc R . .
C5 C 0.8052(4) 0.6104(7) 0.1351(4) 0.245(13) Uani 1 2 d SDU . .
C6 C 0.8138(4) 0.6398(7) 0.1889(4) 0.116(7) Uani 0.25 1 d PRDU . .
C7 C 0.8698(4) 0.7518(7) 0.1987(4) 0.146(11) Uani 0.25 1 d PRDU . .
H7A H 0.8838 0.7797 0.1727 0.175 Uiso 0.25 1 d PR . .
C8 C 0.8899(4) 0.7671(7) 0.2499(4) 0.145(7) Uani 0.50 2 d SPRDU . .
C9 C 0.9474(4) 0.8517(7) 0.2606(4) 0.20(2) Uani 0.25 1 d PRDU . .
H9A H 0.9737 0.8904 0.2333 0.244 Uiso 0.25 1 d PR . .
C10 C 0.9655(4) 0.8787(7) 0.3099(4) 0.18(2) Uani 0.25 1 d PRDU . .
H10A H 1.0045 0.9364 0.3170 0.215 Uiso 0.25 1 d PR . .
C11 C 0.9267(4) 0.8216(7) 0.3503(4) 0.22(3) Uani 0.25 1 d PRDU . .
C12 C 0.8708(4) 0.7537(7) 0.3405(4) 0.203(18) Uani 0.25 1 d PRDU . .
C13 C 0.8507(4) 0.7136(7) 0.2900(4) 0.093(6) Uani 0.25 1 d PRDU . .
C14 C 0.7932(4) 0.6238(7) 0.2786(4) 0.097(9) Uani 0.25 1 d PRDU . .
H14A H 0.7674 0.5844 0.3057 0.116 Uiso 0.25 1 d PR . .
C15 C 0.7751(4) 0.5968(7) 0.2293(4) 0.104(9) Uani 0.25 1 d PRDU . .
H15A H 0.7283 0.5416 0.2243 0.125 Uiso 0.25 1 d PR . .
C16 C 0.901(7) 0.801(14) 0.440(6) 0.69(3) Uani 0.50 2 d SPDU . .
H16C H 0.9282 0.8167 0.4718 1.030 Uiso 0.25 1 d PR . .
H16A H 0.8608 0.8208 0.4377 1.030 Uiso 0.25 1 d PR . .
H16B H 0.8721 0.7425 0.4356 1.030 Uiso 0.50 2 d SPR . .


_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 1.934(7) . ?
Cu1 O1 1.934(7) 22_665 ?
Cu1 O2 1.972(9) 13_665 ?
Cu1 O2 1.972(9) 10 ?
Cu1 O1W 2.167(17) . ?
Cu1 Cu1 2.667(4) 13_665 ?
O1 C1 1.234(11) . ?
O2 C1 1.247(12) . ?
O2 Cu1 1.972(9) 13_665 ?
O3 C11 1.43(2) . ?
O3 C16 1.45(2) . ?
O3 O3 1.55(8) 20_655 ?
O3 C11 1.72(2) 20_655 ?
C1 C2 1.445(13) . ?
C2 C3 1.380(11) . ?
C2 C4 1.442(14) . ?
C3 C2 1.380(11) 20_655 ?
C3 H3 0.9500 . ?
C4 C5 1.399(14) . ?
C4 H4 0.9500 . ?
C5 C4 1.399(14) 20_655 ?
C5 C6 1.5028 . ?
C5 C6 1.5028 20_655 ?
C6 C6 0.2247 20_655 ?
C6 C14 0.93(2) 16_556 ?
C6 C14 1.01(2) 11_655 ?
C6 C13 1.302(10) 16_556 ?
C6 C15 1.3076 . ?
C6 C13 1.322(10) 11_655 ?
C6 C15 1.3795 20_655 ?
C6 C7 1.8074 . ?
C6 C7 1.8213 20_655 ?
C6 C12 1.978(9) 16_556 ?
C6 C12 1.991(9) 11_655 ?
C7 C7 0.2247 20_655 ?
C7 C13 0.680(10) 16_556 ?
C7 C13 0.716(10) 11_655 ?
C7 C12 1.04(2) 16_556 ?
C7 C12 1.06(2) 11_655 ?
C7 C8 1.3755 20_655 ?
C7 C8 1.3944 . ?
C7 C11 1.718(18) 11_655 ?
C7 C11 1.756(17) 16_556 ?
C7 C6 1.8213 20_655 ?
C7 C9 1.945(13) 11_655 ?
C7 H7A 0.8185 . ?
C8 C8 0.2332 20_655 ?
C8 C13 1.3614 20_655 ?
C8 C13 1.359(18) 11_655 ?
C8 C7 1.38(2) 11_655 ?
C8 C7 1.3755 20_655 ?
C8 C13 1.3805 . ?
C8 C13 1.378(18) 16_556 ?
C8 C7 1.40(2) 16_556 ?
C8 C9 1.4089 . ?
C8 C9 1.408(5) 16_556 ?
C8 C9 1.4732 20_655 ?
C9 C9 0.56(2) 16_556 ?
C9 C9 0.7950 20_655 ?
C9 C9 0.974(14) 11_655 ?
C9 C10 1.3747 . ?
C9 C8 1.4732 20_655 ?
C9 C10 1.6298 20_655 ?
C9 C10 1.92(2) 16_556 ?
C9 C7 1.945(13) 11_655 ?
C9 C7 1.990(13) 16_556 ?
C9 H9A 0.9598 . ?
C10 C10 0.9640 20_655 ?
C10 C11 1.4150 . ?
C10 C11 1.6028 20_655 ?
C10 C9 1.6297 20_655 ?
C10 C9 1.92(2) 16_556 ?
C10 H10A 0.9601 . ?
C11 C11 0.5879 20_655 ?
C11 C12 1.1302 20_655 ?
C11 C12 1.1872 . ?
C11 C10 1.6028 20_655 ?
C11 O3 1.72(2) 20_655 ?
C11 C7 1.718(18) 11_655 ?
C11 C7 1.756(17) 16_556 ?
C12 C12 0.2247 20_655 ?
C12 C7 1.04(2) 16_556 ?
C12 C7 1.06(2) 11_655 ?
C12 C11 1.1302 20_655 ?
C12 C13 1.4800 . ?
C12 C13 1.4969 20_655 ?
C12 C6 1.978(9) 16_556 ?
C12 C6 1.991(9) 11_655 ?
C13 C13 0.2247 20_655 ?
C13 C7 0.680(10) 16_556 ?
C13 C7 0.716(10) 11_655 ?
C13 C6 1.302(10) 16_556 ?
C13 C6 1.322(10) 11_655 ?
C13 C8 1.3614 20_655 ?
C13 C14 1.4839 . ?
C13 C12 1.4969 20_655 ?
C13 C14 1.5353 20_655 ?
C13 C15 1.959(6) 16_556 ?
C14 C15 0.486(10) 16_556 ?
C14 C14 0.6912 20_655 ?
C14 C15 0.911(5) 11_655 ?
C14 C6 0.93(2) 16_556 ?
C14 C6 1.01(2) 11_655 ?
C14 C15 1.3747 . ?
C14 C14 1.51(2) 16_556 ?
C14 C13 1.5353 20_655 ?
C14 C15 1.5762 20_655 ?
C14 C14 1.66(2) 11_655 ?
C14 H14A 0.9600 . ?
C15 C14 0.486(10) 16_556 ?
C15 C15 0.8605 20_655 ?
C15 C14 0.911(6) 11_655 ?
C15 C15 1.09(2) 16_556 ?
C15 C6 1.3795 20_655 ?
C15 C15 1.392(19) 11_655 ?
C15 C14 1.5762 20_655 ?
C15 C13 1.959(6) 16_556 ?
C15 C13 2.008(6) 11_655 ?
C15 H15A 0.9600 . ?
C16 O3 1.45(2) 20_655 ?
C16 H16C 0.9605 . ?
C16 H16A 0.9674 . ?
C16 H16B 0.9443 . ?

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 88.7(4) . 22_665 ?
O1 Cu1 O2 167.2(3) . 13_665 ?
O1 Cu1 O2 87.5(4) 22_665 13_665 ?
O1 Cu1 O2 87.5(4) . 10 ?
O1 Cu1 O2 167.2(3) 22_665 10 ?
O2 Cu1 O2 93.6(6) 13_665 10 ?
O1 Cu1 O1W 97.5(5) . . ?
O1 Cu1 O1W 97.5(5) 22_665 . ?
O2 Cu1 O1W 95.2(5) 13_665 . ?
O2 Cu1 O1W 95.2(5) 10 . ?
O1 Cu1 Cu1 83.3(2) . 13_665 ?
O1 Cu1 Cu1 83.3(2) 22_665 13_665 ?
O2 Cu1 Cu1 84.1(3) 13_665 13_665 ?
O2 Cu1 Cu1 84.1(3) 10 13_665 ?
O1W Cu1 Cu1 178.9(6) . 13_665 ?
C1 O1 Cu1 123.2(7) . . ?
C1 O2 Cu1 119.9(8) . 13_665 ?
C11 O3 C16 113(9) . . ?
C11 O3 O3 70.3(17) . 20_655 ?
C16 O3 O3 57.6(19) . 20_655 ?
C11 O3 C11 18.8(4) . 20_655 ?
C16 O3 C11 98(7) . 20_655 ?
O3 O3 C11 51.5(13) 20_655 20_655 ?
O1 C1 O2 129.1(11) . . ?
O1 C1 C2 115.8(9) . . ?
O2 C1 C2 115.1(10) . . ?
C3 C2 C4 114.5(11) . . ?
C3 C2 C1 124.6(10) . . ?
C4 C2 C1 120.7(10) . . ?
C2 C3 C2 127.9(13) . 20_655 ?
C2 C3 H3 116.0 . . ?
C2 C3 H3 116.0 20_655 . ?
C5 C4 C2 114.4(12) . . ?
C5 C4 H4 122.8 . . ?
C2 C4 H4 122.8 . . ?
C4 C5 C4 120.0(15) 20_655 . ?
C4 C5 C6 120.9(7) 20_655 . ?
C4 C5 C6 112.6(7) . . ?
C4 C5 C6 112.6(7) 20_655 20_655 ?
C4 C5 C6 120.9(7) . 20_655 ?
C6 C5 C6 8.6 . 20_655 ?
C6 C6 C14 104.6(4) 20_655 16_556 ?
C6 C6 C14 62.9(6) 20_655 11_655 ?
C14 C6 C14 41.7(9) 16_556 11_655 ?
C6 C6 C13 90.0 20_655 16_556 ?
C14 C6 C13 81.6(13) 16_556 16_556 ?
C14 C6 C13 82.3(13) 11_655 16_556 ?
C6 C6 C15 104.1 20_655 . ?
C14 C6 C15 15.6(4) 16_556 . ?
C14 C6 C15 44.0(4) 11_655 . ?
C13 C6 C15 97.3(9) 16_556 . ?
C6 C6 C13 80.21(8) 20_655 11_655 ?
C14 C6 C13 84.2(14) 16_556 11_655 ?
C14 C6 C13 77.9(11) 11_655 11_655 ?
C13 C6 C13 9.79(9) 16_556 11_655 ?
C15 C6 C13 99.6(9) . 11_655 ?
C6 C6 C15 66.8 20_655 20_655 ?
C14 C6 C15 40.93(16) 16_556 20_655 ?
C14 C6 C15 15.1(3) 11_655 20_655 ?
C13 C6 C15 96.9(9) 16_556 20_655 ?
C15 C6 C15 37.2 . 20_655 ?
C13 C6 C15 92.9(8) 11_655 20_655 ?
C6 C6 C5 85.7 20_655 . ?
C14 C6 C5 144.1(5) 16_556 . ?
C14 C6 C5 133.9(7) 11_655 . ?
C13 C6 C5 133.5(9) 16_556 . ?
C15 C6 C5 128.7 . . ?
C13 C6 C5 131.7(9) 11_655 . ?
C15 C6 C5 123.1 20_655 . ?
C6 C6 C7 90.0 20_655 . ?
C14 C6 C7 98.1(4) 16_556 . ?
C14 C6 C7 97.5(3) 11_655 . ?
C13 C6 C7 17.1(9) 16_556 . ?
C15 C6 C7 113.8 . . ?
C13 C6 C7 19.6(8) 11_655 . ?
C15 C6 C7 112.5 20_655 . ?
C5 C6 C7 116.5 . . ?
C6 C6 C7 82.9 20_655 20_655 ?
C14 C6 C7 99.9(4) 16_556 20_655 ?
C14 C6 C7 94.2(3) 11_655 20_655 ?
C13 C6 C7 18.4(9) 16_556 20_655 ?
C15 C6 C7 115.5 . 20_655 ?
C13 C6 C7 17.1(9) 11_655 20_655 ?
C15 C6 C7 109.3 20_655 20_655 ?
C5 C6 C7 115.7 . 20_655 ?
C7 C6 C7 7.1 . 20_655 ?
C6 C6 C12 90.0 20_655 16_556 ?
C14 C6 C12 128.3(9) 16_556 16_556 ?
C14 C6 C12 124.7(7) 11_655 16_556 ?
C13 C6 C12 48.4(3) 16_556 16_556 ?
C15 C6 C12 143.5(6) . 16_556 ?
C13 C6 C12 49.2(3) 11_655 16_556 ?
C15 C6 C12 139.6(5) 20_655 16_556 ?
C5 C6 C12 85.2(6) . 16_556 ?
C7 C6 C12 31.4(6) . 16_556 ?
C7 C6 C12 32.1(6) 20_655 16_556 ?
C6 C6 C12 83.5 20_655 11_655 ?
C14 C6 C12 130.1(10) 16_556 11_655 ?
C14 C6 C12 121.0(6) 11_655 11_655 ?
C13 C6 C12 48.8(3) 16_556 11_655 ?
C15 C6 C12 145.7(6) . 11_655 ?
C13 C6 C12 48.0(3) 11_655 11_655 ?
C15 C6 C12 135.4(5) 20_655 11_655 ?
C5 C6 C12 84.7(6) . 11_655 ?
C7 C6 C12 32.0(6) . 11_655 ?
C7 C6 C12 31.2(6) 20_655 11_655 ?
C12 C6 C12 6.5 16_556 11_655 ?
C7 C7 C13 90.0 20_655 16_556 ?
C7 C7 C13 71.7(3) 20_655 11_655 ?
C13 C7 C13 18.3(3) 16_556 11_655 ?
C7 C7 C12 90.0 20_655 16_556 ?
C13 C7 C12 117.6(18) 16_556 16_556 ?
C13 C7 C12 116.1(18) 11_655 16_556 ?
C7 C7 C12 77.8(3) 20_655 11_655 ?
C13 C7 C12 116.9(18) 16_556 11_655 ?
C13 C7 C12 111.3(16) 11_655 11_655 ?
C12 C7 C12 12.2(3) 16_556 11_655 ?
C7 C7 C8 90.2 20_655 20_655 ?
C13 C7 C8 74.3(18) 16_556 20_655 ?
C13 C7 C8 75.1(17) 11_655 20_655 ?
C12 C7 C8 168.1 16_556 20_655 ?
C12 C7 C8 163.1(2) 11_655 20_655 ?
C7 C7 C8 80.6 20_655 . ?
C13 C7 C8 74.5(18) 16_556 . ?
C13 C7 C8 72.2(17) 11_655 . ?
C12 C7 C8 164.9 16_556 . ?
C12 C7 C8 155.3(3) 11_655 . ?
C8 C7 C8 9.6 20_655 . ?
C7 C7 C11 96.07(7) 20_655 11_655 ?
C13 C7 C11 156(2) 16_556 11_655 ?
C13 C7 C11 154(2) 11_655 11_655 ?
C12 C7 C11 39.5(5) 16_556 11_655 ?
C12 C7 C11 43.0(6) 11_655 11_655 ?
C8 C7 C11 128.7(5) 20_655 11_655 ?
C8 C7 C11 129.4(5) . 11_655 ?
C7 C7 C11 76.62(14) 20_655 16_556 ?
C13 C7 C11 153.3(19) 16_556 16_556 ?
C13 C7 C11 140.9(14) 11_655 16_556 ?
C12 C7 C11 41.0(5) 16_556 16_556 ?
C12 C7 C11 38.1(4) 11_655 16_556 ?
C8 C7 C11 127.8(5) 20_655 16_556 ?
C8 C7 C11 124.5(5) . 16_556 ?
C11 C7 C11 19.4(2) 11_655 16_556 ?
C7 C7 C6 90.0 20_655 . ?
C13 C7 C6 34.2(18) 16_556 . ?
C13 C7 C6 38.3(14) 11_655 . ?
C12 C7 C6 83.4 16_556 . ?
C12 C7 C6 83.6 11_655 . ?
C8 C7 C6 108.5 20_655 . ?
C8 C7 C6 108.2 . . ?
C11 C7 C6 122.3(5) 11_655 . ?
C11 C7 C6 121.5(5) 16_556 . ?
C7 C7 C6 82.9 20_655 20_655 ?
C13 C7 C6 34.8(18) 16_556 20_655 ?
C13 C7 C6 35.1(16) 11_655 20_655 ?
C12 C7 C6 83.5 16_556 20_655 ?
C12 C7 C6 82.1 11_655 20_655 ?
C8 C7 C6 108.3 20_655 20_655 ?
C8 C7 C6 106.8 . 20_655 ?
C11 C7 C6 122.9(5) 11_655 20_655 ?
C11 C7 C6 119.4(4) 16_556 20_655 ?
C6 C7 C6 7.1 . 20_655 ?
C7 C7 C9 98.43(7) 20_655 11_655 ?
C13 C7 C9 120(2) 16_556 11_655 ?
C13 C7 C9 121(2) 11_655 11_655 ?
C12 C7 C9 121.9(5) 16_556 11_655 ?
C12 C7 C9 123.2(5) 11_655 11_655 ?
C8 C7 C9 46.4(6) 20_655 11_655 ?
C8 C7 C9 49.0(6) . 11_655 ?
C11 C7 C9 82.43(6) 11_655 11_655 ?
C11 C7 C9 85.42(7) 16_556 11_655 ?
C6 C7 C9 153.0(5) . 11_655 ?
C6 C7 C9 154.5(6) 20_655 11_655 ?
C7 C7 H7A 90.0 20_655 . ?
C13 C7 H7A 149.0 16_556 . ?
C13 C7 H7A 144.4 11_655 . ?
C12 C7 H7A 31.3 16_556 . ?
C12 C7 H7A 33.4 11_655 . ?
C8 C7 H7A 136.8 20_655 . ?
C8 C7 H7A 136.0 . . ?
C11 C7 H7A 9.8 11_655 . ?
C11 C7 H7A 15.4 16_556 . ?
C6 C7 H7A 114.8 . . ?
C6 C7 H7A 114.6 20_655 . ?
C9 C7 H7A 90.9 11_655 . ?
C8 C8 C13 89.8 20_655 20_655 ?
C8 C8 C13 89.8 20_655 11_655 ?
C13 C8 C13 102.0(6) 20_655 11_655 ?
C8 C8 C7 89.8 20_655 11_655 ?
C13 C8 C7 28.73(17) 20_655 11_655 ?
C13 C8 C7 130.8(5) 11_655 11_655 ?
C8 C8 C7 89.8 20_655 20_655 ?
C13 C8 C7 130.8 20_655 20_655 ?
C13 C8 C7 28.8(6) 11_655 20_655 ?
C7 C8 C7 159.55(18) 11_655 20_655 ?
C8 C8 C13 80.5 20_655 . ?
C13 C8 C13 9.4 20_655 . ?
C13 C8 C13 101.8(6) 11_655 . ?
C7 C8 C13 30.08(17) 11_655 . ?
C7 C8 C13 130.1 20_655 . ?
C8 C8 C13 80.44(14) 20_655 16_556 ?
C13 C8 C13 101.8(6) 20_655 16_556 ?
C13 C8 C13 9.38(12) 11_655 16_556 ?
C7 C8 C13 130.0(5) 11_655 16_556 ?
C7 C8 C13 30.1(6) 20_655 16_556 ?
C13 C8 C13 100.1(6) . 16_556 ?
C8 C8 C7 80.57(16) 20_655 16_556 ?
C13 C8 C7 30.05(12) 20_655 16_556 ?
C13 C8 C7 130.1(4) 11_655 16_556 ?
C7 C8 C7 9.25(15) 11_655 16_556 ?
C7 C8 C7 157.5(2) 20_655 16_556 ?
C13 C8 C7 28.32(18) . 16_556 ?
C13 C8 C7 127.4(4) 16_556 16_556 ?
C8 C8 C7 80.6 20_655 . ?
C13 C8 C7 130.1 20_655 . ?
C13 C8 C7 30.1(6) 11_655 . ?
C7 C8 C7 157.48(16) 11_655 . ?
C7 C8 C7 9.3 20_655 . ?
C13 C8 C7 127.5 . . ?
C13 C8 C7 28.4(6) 16_556 . ?
C7 C8 C7 152.2(2) 16_556 . ?
C8 C8 C9 101.5 20_655 . ?
C13 C8 C9 116.6 20_655 . ?
C13 C8 C9 139.5(6) 11_655 . ?
C7 C8 C9 88.47(17) 11_655 . ?
C7 C8 C9 111.6 20_655 . ?
C13 C8 C9 118.3 . . ?
C13 C8 C9 141.5(6) 16_556 . ?
C7 C8 C9 90.3(2) 16_556 . ?
C7 C8 C9 113.3 . . ?
C8 C8 C9 101.51(5) 20_655 16_556 ?
C13 C8 C9 139.3(9) 20_655 16_556 ?
C13 C8 C9 116.8(15) 11_655 16_556 ?
C7 C8 C9 111.5(11) 11_655 16_556 ?
C7 C8 C9 88.6(9) 20_655 16_556 ?
C13 C8 C9 141.3(9) . 16_556 ?
C13 C8 C9 118.5(16) 16_556 16_556 ?
C7 C8 C9 113.1(11) 16_556 16_556 ?
C7 C8 C9 90.5(9) . 16_556 ?
C9 C8 C9 23.0(9) . 16_556 ?
C8 C8 C9 69.6 20_655 20_655 ?
C13 C8 C9 115.2 20_655 20_655 ?
C13 C8 C9 136.5(5) 11_655 20_655 ?
C7 C8 C9 88.44(16) 11_655 20_655 ?
C7 C8 C9 110.5 20_655 20_655 ?
C13 C8 C9 111.3 . 20_655 ?
C13 C8 C9 131.2(4) 16_556 20_655 ?
C7 C8 C9 85.24(11) 16_556 20_655 ?
C7 C8 C9 106.8 . 20_655 ?
C9 C8 C9 31.9 . 20_655 ?
C9 C8 C9 39.4(5) 16_556 20_655 ?
C9 C9 C9 90.0 16_556 20_655 ?
C9 C9 C9 54.7(11) 16_556 11_655 ?
C9 C9 C9 35.3(11) 20_655 11_655 ?
C9 C9 C10 161.4 16_556 . ?
C9 C9 C10 93.5 20_655 . ?
C9 C9 C10 126.7(11) 11_655 . ?
C9 C9 C8 78.4 16_556 . ?
C9 C9 C8 78.5 20_655 . ?
C9 C9 C8 73.83(6) 11_655 . ?
C10 C9 C8 120.2 . . ?
C9 C9 C8 78.9 16_556 20_655 ?
C9 C9 C8 69.6 20_655 20_655 ?
C9 C9 C8 66.69(6) 11_655 20_655 ?
C10 C9 C8 119.4 . 20_655 ?
C8 C9 C8 8.9 . 20_655 ?
C9 C9 C10 143.1 16_556 20_655 ?
C9 C9 C10 57.3 20_655 20_655 ?
C9 C9 C10 91.2(11) 11_655 20_655 ?
C10 C9 C10 36.2 . 20_655 ?
C8 C9 C10 107.8 . 20_655 ?
C8 C9 C10 102.0 20_655 20_655 ?
C9 C9 C10 13.23(16) 16_556 16_556 ?
C9 C9 C10 92.5 20_655 16_556 ?
C9 C9 C10 58.3(12) 11_655 16_556 ?
C10 C9 C10 148.16(17) . 16_556 ?
C8 C9 C10 91.67(16) . 16_556 ?
C8 C9 C10 91.99(16) 20_655 16_556 ?
C10 C9 C10 137.96(8) 20_655 16_556 ?
C9 C9 C7 123.5(6) 16_556 11_655 ?
C9 C9 C7 81.57(6) 20_655 11_655 ?
C9 C9 C7 101.5(3) 11_655 11_655 ?
C10 C9 C7 75.1(6) . 11_655 ?
C8 C9 C7 45.1(6) . 11_655 ?
C8 C9 C7 45.7(6) 20_655 11_655 ?
C10 C9 C7 72.3(5) 20_655 11_655 ?
C10 C9 C7 136.8(7) 16_556 11_655 ?
C9 C9 C7 122.7(6) 16_556 16_556 ?
C9 C9 C7 75.16(10) 20_655 16_556 ?
C9 C9 C7 95.9(3) 11_655 16_556 ?
C10 C9 C7 75.8(6) . 16_556 ?
C8 C9 C7 44.6(6) . 16_556 ?
C8 C9 C7 43.8(6) 20_655 16_556 ?
C10 C9 C7 69.0(4) 20_655 16_556 ?
C10 C9 C7 135.8(7) 16_556 16_556 ?
C7 C9 C7 6.4 11_655 16_556 ?
C9 C9 H9A 41.1 16_556 . ?
C9 C9 H9A 97.6 20_655 . ?
C9 C9 H9A 71.0 11_655 . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 119.6 . . ?
C8 C9 H9A 119.5 20_655 . ?
C10 C9 H9A 120.3 20_655 . ?
C10 C9 H9A 27.9 16_556 . ?
C7 C9 H9A 164.6 11_655 . ?
C7 C9 H9A 163.2 16_556 . ?
C10 C10 C9 86.5 20_655 . ?
C10 C10 C11 82.4 20_655 . ?
C9 C10 C11 120.3 . . ?
C10 C10 C11 61.0 20_655 20_655 ?
C9 C10 C11 115.0 . 20_655 ?
C11 C10 C11 21.3 . 20_655 ?
C10 C10 C9 57.3 20_655 20_655 ?
C9 C10 C9 29.1 . 20_655 ?
C11 C10 C9 111.1 . 20_655 ?
C11 C10 C9 96.9 20_655 20_655 ?
C10 C10 C9 87.5 20_655 16_556 ?
C9 C10 C9 5.37(16) . 16_556 ?
C11 C10 C9 125.65(16) . 16_556 ?
C11 C10 C9 119.89(15) 20_655 16_556 ?
C9 C10 C9 30.54(5) 20_655 16_556 ?
C10 C10 H10A 101.3 20_655 . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.9 . . ?
C11 C10 H10A 120.8 20_655 . ?
C9 C10 H10A 121.0 20_655 . ?
C9 C10 H10A 114.5 16_556 . ?
C11 C11 C12 80.8 20_655 20_655 ?
C11 C11 C12 70.0 20_655 . ?
C12 C11 C12 10.8 20_655 . ?
C11 C11 C10 97.6 20_655 . ?
C12 C11 C10 117.9 20_655 . ?
C12 C11 C10 118.0 . . ?
C11 C11 O3 109.7(16) 20_655 . ?
C12 C11 O3 118.0(18) 20_655 . ?
C12 C11 O3 120.7(19) . . ?
C10 C11 O3 120.5(19) . . ?
C11 C11 C10 61.0 20_655 20_655 ?
C12 C11 C10 108.4 20_655 20_655 ?
C12 C11 C10 102.1 . 20_655 ?
C10 C11 C10 36.6 . 20_655 ?
O3 C11 C10 130.6(17) . 20_655 ?
C11 C11 O3 51.5(13) 20_655 20_655 ?
C12 C11 O3 104.2(14) 20_655 20_655 ?
C12 C11 O3 96.6(14) . 20_655 ?
C10 C11 O3 122.8(16) . 20_655 ?
O3 C11 O3 58(3) . 20_655 ?
C10 C11 O3 96.0(15) 20_655 20_655 ?
C11 C11 C7 83.93(7) 20_655 11_655 ?
C12 C11 C7 35.7(5) 20_655 11_655 ?
C12 C11 C7 37.5(5) . 11_655 ?
C10 C11 C7 82.2(5) . 11_655 ?
O3 C11 C7 149.9(18) . 11_655 ?
C10 C11 C7 79.4(4) 20_655 11_655 ?
O3 C11 C7 128.6(14) 20_655 11_655 ?
C11 C11 C7 76.62(14) 20_655 16_556 ?
C12 C11 C7 35.4(5) 20_655 16_556 ?
C12 C11 C7 34.9(5) . 16_556 ?
C10 C11 C7 83.3(5) . 16_556 ?
O3 C11 C7 152.8(19) . 16_556 ?
C10 C11 C7 76.0(4) 20_655 16_556 ?
O3 C11 C7 122.1(14) 20_655 16_556 ?
C7 C11 C7 7.31(7) 11_655 16_556 ?
C12 C12 C7 90.0 20_655 16_556 ?
C12 C12 C7 77.8(3) 20_655 11_655 ?
C7 C12 C7 12.2(3) 16_556 11_655 ?
C12 C12 C11 99.2 20_655 20_655 ?
C7 C12 C11 104.8 16_556 20_655 ?
C7 C12 C11 106.52(6) 11_655 20_655 ?
C12 C12 C11 70.0 20_655 . ?
C7 C12 C11 104.1 16_556 . ?
C7 C12 C11 99.54(8) 11_655 . ?
C11 C12 C11 29.3 20_655 . ?
C12 C12 C13 90.0 20_655 . ?
C7 C12 C13 24.0 16_556 . ?
C7 C12 C13 26.79(9) 11_655 . ?
C11 C12 C13 128.5 20_655 . ?
C11 C12 C13 126.3 . . ?
C12 C12 C13 81.4 20_655 20_655 ?
C7 C12 C13 25.4 16_556 20_655 ?
C7 C12 C13 23.9 11_655 20_655 ?
C11 C12 C13 129.7 20_655 20_655 ?
C11 C12 C13 122.3 . 20_655 ?
C13 C12 C13 8.6 . 20_655 ?
C12 C12 C6 90.0 20_655 16_556 ?
C7 C12 C6 65.2(6) 16_556 16_556 ?
C7 C12 C6 65.8(6) 11_655 16_556 ?
C11 C12 C6 166.6(5) 20_655 16_556 ?
C11 C12 C6 157.8(3) . 16_556 ?
C13 C12 C6 41.2(6) . 16_556 ?
C13 C12 C6 41.9(6) 20_655 16_556 ?
C12 C12 C6 83.5 20_655 11_655 ?
C7 C12 C6 65.4(6) 16_556 11_655 ?
C7 C12 C6 64.5(6) 11_655 11_655 ?
C11 C12 C6 169.9(6) 20_655 11_655 ?
C11 C12 C6 151.82(19) . 11_655 ?
C13 C12 C6 41.6(6) . 11_655 ?
C13 C12 C6 40.9(6) 20_655 11_655 ?
C6 C12 C6 6.5 16_556 11_655 ?
C13 C13 C7 90.0 20_655 16_556 ?
C13 C13 C7 71.7(3) 20_655 11_655 ?
C7 C13 C7 18.3(3) 16_556 11_655 ?
C13 C13 C6 90.0 20_655 16_556 ?
C7 C13 C6 129(3) 16_556 16_556 ?
C7 C13 C6 126(2) 11_655 16_556 ?
C13 C13 C6 80.21(9) 20_655 11_655 ?
C7 C13 C6 128(3) 16_556 11_655 ?
C7 C13 C6 122(2) 11_655 11_655 ?
C6 C13 C6 9.79(9) 16_556 11_655 ?
C13 C13 C8 90.2 20_655 20_655 ?
C7 C13 C8 77.0(18) 16_556 20_655 ?
C7 C13 C8 77.8(17) 11_655 20_655 ?
C6 C13 C8 154.2(9) 16_556 20_655 ?
C6 C13 C8 152.6(9) 11_655 20_655 ?
C13 C13 C8 80.5 20_655 . ?
C7 C13 C8 77.2(18) 16_556 . ?
C7 C13 C8 74.8(17) 11_655 . ?
C6 C13 C8 152.6(9) 16_556 . ?
C6 C13 C8 147.9(8) 11_655 . ?
C8 C13 C8 9.7 20_655 . ?
C13 C13 C12 90.0 20_655 . ?
C7 C13 C12 38.4(18) 16_556 . ?
C7 C13 C12 41.9(17) 11_655 . ?
C6 C13 C12 90.4(9) 16_556 . ?
C6 C13 C12 90.4(9) 11_655 . ?
C8 C13 C12 115.4 20_655 . ?
C8 C13 C12 115.0 . . ?
C13 C13 C14 99.0 20_655 . ?
C7 C13 C14 163.3(15) 16_556 . ?
C7 C13 C14 163.5(13) 11_655 . ?
C6 C13 C14 38.1(9) 16_556 . ?
C6 C13 C14 41.5(8) 11_655 . ?
C8 C13 C14 116.7 20_655 . ?
C8 C13 C14 118.0 . . ?
C12 C13 C14 127.0 . . ?
C13 C13 C12 81.4 20_655 20_655 ?
C7 C13 C12 39.2(17) 16_556 20_655 ?
C7 C13 C12 38.4(17) 11_655 20_655 ?
C6 C13 C12 90.4(9) 16_556 20_655 ?
C6 C13 C12 88.9(9) 11_655 20_655 ?
C8 C13 C12 115.1 20_655 20_655 ?
C8 C13 C12 113.2 . 20_655 ?
C12 C13 C12 8.6 . 20_655 ?
C14 C13 C12 128.2 . 20_655 ?
C13 C13 C14 72.6 20_655 20_655 ?
C7 C13 C14 157.8(11) 16_556 20_655 ?
C7 C13 C14 141.8(4) 11_655 20_655 ?
C6 C13 C14 40.5(8) 16_556 20_655 ?
C6 C13 C14 36.8(9) 11_655 20_655 ?
C8 C13 C14 115.8 20_655 20_655 ?
C8 C13 C14 112.2 . 20_655 ?
C12 C13 C14 125.6 . 20_655 ?
C14 C13 C14 26.4 . 20_655 ?
C12 C13 C14 122.0 20_655 20_655 ?
C13 C13 C15 99.34(5) 20_655 16_556 ?
C7 C13 C15 165.8(19) 16_556 16_556 ?
C7 C13 C15 166.3(16) 11_655 16_556 ?
C6 C13 C15 41.5(3) 16_556 16_556 ?
C6 C13 C15 44.7(2) 11_655 16_556 ?
C8 C13 C15 113.3(7) 20_655 16_556 ?
C8 C13 C15 114.6(7) . 16_556 ?
C12 C13 C15 130.3(7) . 16_556 ?
C14 C13 C15 3.4(7) . 16_556 ?
C12 C13 C15 131.6(7) 20_655 16_556 ?
C14 C13 C15 26.91(6) 20_655 16_556 ?
C15 C14 C14 100.0(2) 16_556 20_655 ?
C15 C14 C15 68.4(8) 16_556 11_655 ?
C14 C14 C15 31.6(6) 20_655 11_655 ?
C15 C14 C6 133(3) 16_556 16_556 ?
C14 C14 C6 75.4(4) 20_655 16_556 ?
C15 C14 C6 97.4(12) 11_655 16_556 ?
C15 C14 C6 132(2) 16_556 11_655 ?
C14 C14 C6 62.9(6) 20_655 11_655 ?
C15 C14 C6 85.9(9) 11_655 11_655 ?
C6 C14 C6 12.5(2) 16_556 11_655 ?
C15 C14 C15 46(3) 16_556 . ?
C14 C14 C15 93.5 20_655 . ?
C15 C14 C15 71.8(14) 11_655 . ?
C6 C14 C15 168.8(3) 16_556 . ?
C6 C14 C15 156.4(6) 11_655 . ?
C15 C14 C13 166(3) 16_556 . ?
C14 C14 C13 81.0 20_655 . ?
C15 C14 C13 111.7(2) 11_655 . ?
C6 C14 C13 60.3(4) 16_556 . ?
C6 C14 C13 60.6(3) 11_655 . ?
C15 C14 C13 120.3 . . ?
C15 C14 C14 65(3) 16_556 16_556 ?
C14 C14 C14 90.0 20_655 16_556 ?
C15 C14 C14 76.8(14) 11_655 16_556 ?
C6 C14 C14 158.0(6) 16_556 16_556 ?
C6 C14 C14 148.5(7) 11_655 16_556 ?
C15 C14 C14 18.6 . 16_556 ?
C13 C14 C14 101.7 . 16_556 ?
C15 C14 C13 165(2) 16_556 20_655 ?
C14 C14 C13 72.6 20_655 20_655 ?
C15 C14 C13 103.4(2) 11_655 20_655 ?
C6 C14 C13 58.9(5) 16_556 20_655 ?
C6 C14 C13 57.2(4) 11_655 20_655 ?
C15 C14 C13 119.8 . 20_655 ?
C13 C14 C13 8.3 . 20_655 ?
C14 C14 C13 101.3 16_556 20_655 ?
C15 C14 C15 59(2) 16_556 20_655 ?
C14 C14 C15 60.5 20_655 20_655 ?
C15 C14 C15 42.5(14) 11_655 20_655 ?
C6 C14 C15 135.9(3) 16_556 20_655 ?
C6 C14 C15 123.4(6) 11_655 20_655 ?
C15 C14 C15 33.0 . 20_655 ?
C13 C14 C15 110.8 . 20_655 ?
C14 C14 C15 34.3 16_556 20_655 ?
C13 C14 C15 105.7 20_655 20_655 ?
C15 C14 C14 71(2) 16_556 11_655 ?
C14 C14 C14 65.4(3) 20_655 11_655 ?
C15 C14 C14 55.8(11) 11_655 11_655 ?
C6 C14 C14 137.59(18) 16_556 11_655 ?
C6 C14 C14 125.9(4) 11_655 11_655 ?
C15 C14 C14 33.3(3) . 11_655 ?
C13 C14 C14 96.87(8) . 11_655 ?
C14 C14 C14 24.6(3) 16_556 11_655 ?
C13 C14 C14 93.14(12) 20_655 11_655 ?
C15 C14 C14 16.98(12) 20_655 11_655 ?
C15 C14 H14A 73.7 16_556 . ?
C14 C14 H14A 96.7 20_655 . ?
C15 C14 H14A 87.7 11_655 . ?
C6 C14 H14A 61.2 16_556 . ?
C6 C14 H14A 65.4 11_655 . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 120.0 . . ?
C14 C14 H14A 138.3 16_556 . ?
C13 C14 H14A 120.0 20_655 . ?
C15 C14 H14A 119.7 20_655 . ?
C14 C14 H14A 136.7 11_655 . ?
C14 C15 C15 80.0(2) 16_556 20_655 ?
C14 C15 C14 48.3(3) 16_556 11_655 ?
C15 C15 C14 31.6(6) 20_655 11_655 ?
C14 C15 C15 115(3) 16_556 16_556 ?
C15 C15 C15 90.0 20_655 16_556 ?
C14 C15 C15 103.2(14) 11_655 16_556 ?
C14 C15 C6 31(2) 16_556 . ?
C15 C15 C6 75.9 20_655 . ?
C14 C15 C6 50.1(13) 11_655 . ?
C15 C15 C6 144.6 16_556 . ?
C14 C15 C14 97(3) 16_556 . ?
C15 C15 C14 86.5 20_655 . ?
C14 C15 C14 90.9(14) 11_655 . ?
C15 C15 C14 18.6 16_556 . ?
C6 C15 C14 126.4 . . ?
C14 C15 C6 33(2) 16_556 20_655 ?
C15 C15 C6 66.8 20_655 20_655 ?
C14 C15 C6 41.7(13) 11_655 20_655 ?
C15 C15 C6 140.6 16_556 20_655 ?
C6 C15 C6 9.1 . 20_655 ?
C14 C15 C6 123.5 . 20_655 ?
C14 C15 C15 103.3(17) 16_556 11_655 ?
C15 C15 C15 51.8(6) 20_655 11_655 ?
C14 C15 C15 69.7(9) 11_655 11_655 ?
C15 C15 C15 38.2(6) 16_556 11_655 ?
C6 C15 C15 119.4(5) . 11_655 ?
C14 C15 C15 38.5(5) . 11_655 ?
C6 C15 C15 111.4(5) 20_655 11_655 ?
C14 C15 C14 92(2) 16_556 20_655 ?
C15 C15 C14 60.5 20_655 20_655 ?
C14 C15 C14 69.0(15) 11_655 20_655 ?
C15 C15 C14 34.3 16_556 20_655 ?
C6 C15 C14 114.3 . 20_655 ?
C14 C15 C14 26.0 . 20_655 ?
C6 C15 C14 108.0 20_655 20_655 ?
C15 C15 C14 17.4(3) 11_655 20_655 ?
C14 C15 C13 10.4(18) 16_556 16_556 ?
C15 C15 C13 80.7 20_655 16_556 ?
C14 C15 C13 49.7(3) 11_655 16_556 ?
C15 C15 C13 105.1(7) 16_556 16_556 ?
C6 C15 C13 41.3(7) . 16_556 ?
C14 C15 C13 86.5(7) . 16_556 ?
C6 C15 C13 42.4(6) 20_655 16_556 ?
C15 C15 C13 96.0(4) 11_655 16_556 ?
C14 C15 C13 82.8(6) 20_655 16_556 ?
C14 C15 C13 11.7(17) 16_556 11_655 ?
C15 C15 C13 74.3 20_655 11_655 ?
C14 C15 C13 43.4(2) 11_655 11_655 ?
C15 C15 C13 104.7(7) 16_556 11_655 ?
C6 C15 C13 40.5(7) . 11_655 ?
C14 C15 C13 86.2(7) . 11_655 ?
C6 C15 C13 40.1(6) 20_655 11_655 ?
C15 C15 C13 91.9(3) 11_655 11_655 ?
C14 C15 C13 79.8(6) 20_655 11_655 ?
C13 C15 C13 6.3 16_556 11_655 ?
C14 C15 H15A 145.0 16_556 . ?
C15 C15 H15A 111.6 20_655 . ?
C14 C15 H15A 135.7 11_655 . ?
C15 C15 H15A 98.0 16_556 . ?
C6 C15 H15A 117.3 . . ?
C14 C15 H15A 116.2 . . ?
C6 C15 H15A 119.7 20_655 . ?
C15 C15 H15A 109.7 11_655 . ?
C14 C15 H15A 123.2 20_655 . ?
C13 C15 H15A 154.0 16_556 . ?
C13 C15 H15A 156.6 11_655 . ?
O3 C16 O3 65(4) . 20_655 ?
O3 C16 H16C 109.0 . . ?
O3 C16 H16C 137.2 20_655 . ?
O3 C16 H16A 109.2 . . ?
O3 C16 H16A 46.9 20_655 . ?
H16C C16 H16A 108.8 . . ?
O3 C16 H16B 110.2 . . ?
O3 C16 H16B 111.3 20_655 . ?
H16C C16 H16B 110.3 . . ?
H16A C16 H16B 109.3 . . ?

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 -83.3(9) 22_665 . . . ?
O2 Cu1 O1 C1 -11(2) 13_665 . . . ?
O2 Cu1 O1 C1 84.4(9) 10 . . . ?
O1W Cu1 O1 C1 179.3(9) . . . . ?
Cu1 Cu1 O1 C1 0.0(8) 13_665 . . . ?
Cu1 O1 C1 O2 -4.9(18) . . . . ?
Cu1 O1 C1 C2 174.6(6) . . . . ?
Cu1 O2 C1 O1 8.0(18) 13_665 . . . ?
Cu1 O2 C1 C2 -171.5(7) 13_665 . . . ?
O1 C1 C2 C3 -1.2(14) . . . . ?
O2 C1 C2 C3 178.3(11) . . . . ?
O1 C1 C2 C4 172.7(12) . . . . ?
O2 C1 C2 C4 -7.8(15) . . . . ?
C4 C2 C3 C2 11.1(19) . . . 20_655 ?
C1 C2 C3 C2 -174.7(10) . . . 20_655 ?
C3 C2 C4 C5 -24.5(17) . . . . ?
C1 C2 C4 C5 161.0(11) . . . . ?
C2 C4 C5 C4 42(3) . . . 20_655 ?
C2 C4 C5 C6 -166.0(9) . . . . ?
C2 C4 C5 C6 -168.4(8) . . . 20_655 ?
C4 C5 C6 C6 -14.8(11) 20_655 . . 20_655 ?
C4 C5 C6 C6 -166.3(10) . . . 20_655 ?
C4 C5 C6 C14 -123.9(12) 20_655 . . 16_556 ?
C4 C5 C6 C14 84.6(10) . . . 16_556 ?
C6 C5 C6 C14 -109.1(4) 20_655 . . 16_556 ?
C4 C5 C6 C14 -59.9(11) 20_655 . . 11_655 ?
C4 C5 C6 C14 148.6(11) . . . 11_655 ?
C6 C5 C6 C14 -45.1(3) 20_655 . . 11_655 ?
C4 C5 C6 C13 71.1(10) 20_655 . . 16_556 ?
C4 C5 C6 C13 -80.4(10) . . . 16_556 ?
C6 C5 C6 C13 85.92(12) 20_655 . . 16_556 ?
C4 C5 C6 C15 -119.4(11) 20_655 . . . ?
C4 C5 C6 C15 89.1(10) . . . . ?
C6 C5 C6 C15 -104.6 20_655 . . . ?
C4 C5 C6 C13 58.0(10) 20_655 . . 11_655 ?
C4 C5 C6 C13 -93.5(11) . . . 11_655 ?
C6 C5 C6 C13 72.8(2) 20_655 . . 11_655 ?
C4 C5 C6 C15 -73.5(11) 20_655 . . 20_655 ?
C4 C5 C6 C15 135.0(10) . . . 20_655 ?
C6 C5 C6 C15 -58.7 20_655 . . 20_655 ?
C4 C5 C6 C7 73.1(11) 20_655 . . . ?
C4 C5 C6 C7 -78.4(10) . . . . ?
C6 C5 C6 C7 87.9 20_655 . . . ?
C4 C5 C6 C7 65.2(11) 20_655 . . 20_655 ?
C4 C5 C6 C7 -86.3(10) . . . 20_655 ?
C6 C5 C6 C7 80.0 20_655 . . 20_655 ?
C4 C5 C6 C12 75.6(11) 20_655 . . 16_556 ?
C4 C5 C6 C12 -75.9(10) . . . 16_556 ?
C6 C5 C6 C12 90.4 20_655 . . 16_556 ?
C4 C5 C6 C12 69.1(11) 20_655 . . 11_655 ?
C4 C5 C6 C12 -82.4(10) . . . 11_655 ?
C6 C5 C6 C12 83.87(6) 20_655 . . 11_655 ?
C6 C6 C7 C7 0.0 20_655 . . 20_655 ?
C14 C6 C7 C7 104.8(4) 16_556 . . 20_655 ?
C14 C6 C7 C7 62.7(6) 11_655 . . 20_655 ?
C13 C6 C7 C7 90.0 16_556 . . 20_655 ?
C15 C6 C7 C7 105.4 . . . 20_655 ?
C13 C6 C7 C7 59.5(15) 11_655 . . 20_655 ?
C15 C6 C7 C7 64.8 20_655 . . 20_655 ?
C5 C6 C7 C7 -85.2 . . . 20_655 ?
C12 C6 C7 C7 -90.0 16_556 . . 20_655 ?
C12 C6 C7 C7 -77.7(3) 11_655 . . 20_655 ?
C6 C6 C7 C13 -90.0 20_655 . . 16_556 ?
C14 C6 C7 C13 14.8(4) 16_556 . . 16_556 ?
C14 C6 C7 C13 -27.3(6) 11_655 . . 16_556 ?
C15 C6 C7 C13 15.4 . . . 16_556 ?
C13 C6 C7 C13 -30.5(15) 11_655 . . 16_556 ?
C15 C6 C7 C13 -25.2 20_655 . . 16_556 ?
C5 C6 C7 C13 -175.2 . . . 16_556 ?
C7 C6 C7 C13 -90.0 20_655 . . 16_556 ?
C12 C6 C7 C13 180.0 16_556 . . 16_556 ?
C12 C6 C7 C13 -167.7(3) 11_655 . . 16_556 ?
C6 C6 C7 C13 -59.5(15) 20_655 . . 11_655 ?
C14 C6 C7 C13 45.2(19) 16_556 . . 11_655 ?
C14 C6 C7 C13 3.1(9) 11_655 . . 11_655 ?
C13 C6 C7 C13 30.5(16) 16_556 . . 11_655 ?
C15 C6 C7 C13 45.9(16) . . . 11_655 ?
C15 C6 C7 C13 5.3(16) 20_655 . . 11_655 ?
C5 C6 C7 C13 -144.7(16) . . . 11_655 ?
C7 C6 C7 C13 -59.5(15) 20_655 . . 11_655 ?
C12 C6 C7 C13 -149.5(15) 16_556 . . 11_655 ?
C12 C6 C7 C13 -137.2(13) 11_655 . . 11_655 ?
C6 C6 C7 C12 90.0 20_655 . . 16_556 ?
C14 C6 C7 C12 -165.2(4) 16_556 . . 16_556 ?
C14 C6 C7 C12 152.7(6) 11_655 . . 16_556 ?
C13 C6 C7 C12 180.0 16_556 . . 16_556 ?
C15 C6 C7 C12 -164.6 . . . 16_556 ?
C13 C6 C7 C12 149.5(15) 11_655 . . 16_556 ?
C15 C6 C7 C12 154.8 20_655 . . 16_556 ?
C5 C6 C7 C12 4.8 . . . 16_556 ?
C7 C6 C7 C12 90.0 20_655 . . 16_556 ?
C12 C6 C7 C12 12.3(3) 11_655 . . 16_556 ?
C6 C6 C7 C12 77.7(3) 20_655 . . 11_655 ?
C14 C6 C7 C12 -177.6(7) 16_556 . . 11_655 ?
C14 C6 C7 C12 140.4(3) 11_655 . . 11_655 ?
C13 C6 C7 C12 167.7(3) 16_556 . . 11_655 ?
C15 C6 C7 C12 -176.9(3) . . . 11_655 ?
C13 C6 C7 C12 137.2(13) 11_655 . . 11_655 ?
C15 C6 C7 C12 142.5(3) 20_655 . . 11_655 ?
C5 C6 C7 C12 -7.5(3) . . . 11_655 ?
C7 C6 C7 C12 77.7(3) 20_655 . . 11_655 ?
C12 C6 C7 C12 -12.3(3) 16_556 . . 11_655 ?
C6 C6 C7 C8 -90.2 20_655 . . 20_655 ?
C14 C6 C7 C8 14.6(4) 16_556 . . 20_655 ?
C14 C6 C7 C8 -27.5(6) 11_655 . . 20_655 ?
C13 C6 C7 C8 -0.2 16_556 . . 20_655 ?
C15 C6 C7 C8 15.2 . . . 20_655 ?
C13 C6 C7 C8 -30.6(15) 11_655 . . 20_655 ?
C15 C6 C7 C8 -25.4 20_655 . . 20_655 ?
C5 C6 C7 C8 -175.4 . . . 20_655 ?
C7 C6 C7 C8 -90.2 20_655 . . 20_655 ?
C12 C6 C7 C8 179.8 16_556 . . 20_655 ?
C12 C6 C7 C8 -167.9(3) 11_655 . . 20_655 ?
C6 C6 C7 C8 -80.0 20_655 . . . ?
C14 C6 C7 C8 24.7(4) 16_556 . . . ?
C14 C6 C7 C8 -17.4(6) 11_655 . . . ?
C13 C6 C7 C8 10.0 16_556 . . . ?
C15 C6 C7 C8 25.4 . . . . ?
C13 C6 C7 C8 -20.5(15) 11_655 . . . ?
C15 C6 C7 C8 -15.2 20_655 . . . ?
C5 C6 C7 C8 -165.2 . . . . ?
C7 C6 C7 C8 -80.0 20_655 . . . ?
C12 C6 C7 C8 -170.0 16_556 . . . ?
C12 C6 C7 C8 -157.7(3) 11_655 . . . ?
C6 C6 C7 C11 97.18(12) 20_655 . . 11_655 ?
C14 C6 C7 C11 -158.1(3) 16_556 . . 11_655 ?
C14 C6 C7 C11 159.9(7) 11_655 . . 11_655 ?
C13 C6 C7 C11 -172.82(12) 16_556 . . 11_655 ?
C15 C6 C7 C11 -157.41(12) . . . 11_655 ?
C13 C6 C7 C11 156.7(17) 11_655 . . 11_655 ?
C15 C6 C7 C11 161.99(12) 20_655 . . 11_655 ?
C5 C6 C7 C11 11.99(12) . . . 11_655 ?
C7 C6 C7 C11 97.18(12) 20_655 . . 11_655 ?
C12 C6 C7 C11 7.18(12) 16_556 . . 11_655 ?
C12 C6 C7 C11 19.5(4) 11_655 . . 11_655 ?
C6 C6 C7 C11 74.3(2) 20_655 . . 16_556 ?
C14 C6 C7 C11 179.0(6) 16_556 . . 16_556 ?
C14 C6 C7 C11 136.9(4) 11_655 . . 16_556 ?
C13 C6 C7 C11 164.3(2) 16_556 . . 16_556 ?
C15 C6 C7 C11 179.7(2) . . . 16_556 ?
C13 C6 C7 C11 133.8(13) 11_655 . . 16_556 ?
C15 C6 C7 C11 139.1(2) 20_655 . . 16_556 ?
C5 C6 C7 C11 -10.9(2) . . . 16_556 ?
C7 C6 C7 C11 74.3(2) 20_655 . . 16_556 ?
C12 C6 C7 C11 -15.7(2) 16_556 . . 16_556 ?
C12 C6 C7 C11 -3.4 11_655 . . 16_556 ?
C14 C6 C7 C6 104.7(4) 16_556 . . 20_655 ?
C14 C6 C7 C6 62.7(6) 11_655 . . 20_655 ?
C13 C6 C7 C6 90.0 16_556 . . 20_655 ?
C15 C6 C7 C6 105.4 . . . 20_655 ?
C13 C6 C7 C6 59.5(15) 11_655 . . 20_655 ?
C15 C6 C7 C6 64.8 20_655 . . 20_655 ?
C5 C6 C7 C6 -85.2 . . . 20_655 ?
C7 C6 C7 C6 0.0 20_655 . . 20_655 ?
C12 C6 C7 C6 -90.0 16_556 . . 20_655 ?
C12 C6 C7 C6 -77.7(3) 11_655 . . 20_655 ?
C6 C6 C7 C9 -108.9(5) 20_655 . . 11_655 ?
C14 C6 C7 C9 -4.11(12) 16_556 . . 11_655 ?
C14 C6 C7 C9 -46.2(11) 11_655 . . 11_655 ?
C13 C6 C7 C9 -18.9(5) 16_556 . . 11_655 ?
C15 C6 C7 C9 -3.4(5) . . . 11_655 ?
C13 C6 C7 C9 -49(2) 11_655 . . 11_655 ?
C15 C6 C7 C9 -44.0(5) 20_655 . . 11_655 ?
C5 C6 C7 C9 165.9(5) . . . 11_655 ?
C7 C6 C7 C9 -108.9(5) 20_655 . . 11_655 ?
C12 C6 C7 C9 161.1(5) 16_556 . . 11_655 ?
C12 C6 C7 C9 173.5(8) 11_655 . . 11_655 ?
C7 C7 C8 C8 180.0 20_655 . . 20_655 ?
C13 C7 C8 C8 -87.4(3) 16_556 . . 20_655 ?
C13 C7 C8 C8 -106.3(4) 11_655 . . 20_655 ?
C12 C7 C8 C8 127.97(11) 16_556 . . 20_655 ?
C12 C7 C8 C8 151.2(2) 11_655 . . 20_655 ?
C11 C7 C8 C8 89.89(18) 11_655 . . 20_655 ?
C11 C7 C8 C8 113.51(8) 16_556 . . 20_655 ?
C6 C7 C8 C8 -93.1 . . . 20_655 ?
C6 C7 C8 C8 -100.4 20_655 . . 20_655 ?
C9 C7 C8 C8 70.0(2) 11_655 . . 20_655 ?
C7 C7 C8 C13 -98.3 20_655 . . 20_655 ?
C13 C7 C8 C13 -5.7(3) 16_556 . . 20_655 ?
C13 C7 C8 C13 -24.6(4) 11_655 . . 20_655 ?
C12 C7 C8 C13 -150.33(9) 16_556 . . 20_655 ?
C12 C7 C8 C13 -127.1(2) 11_655 . . 20_655 ?
C8 C7 C8 C13 81.7 20_655 . . 20_655 ?
C11 C7 C8 C13 171.59(16) 11_655 . . 20_655 ?
C11 C7 C8 C13 -164.79(7) 16_556 . . 20_655 ?
C6 C7 C8 C13 -11.4 . . . 20_655 ?
C6 C7 C8 C13 -18.7 20_655 . . 20_655 ?
C9 C7 C8 C13 151.7(2) 11_655 . . 20_655 ?
C7 C7 C8 C13 -73.7(4) 20_655 . . 11_655 ?
C13 C7 C8 C13 18.95(10) 16_556 . . 11_655 ?
C12 C7 C8 C13 -125.7(5) 16_556 . . 11_655 ?
C12 C7 C8 C13 -102.50(17) 11_655 . . 11_655 ?
C8 C7 C8 C13 106.3(4) 20_655 . . 11_655 ?
C11 C7 C8 C13 -163.8(6) 11_655 . . 11_655 ?
C11 C7 C8 C13 -140.2(5) 16_556 . . 11_655 ?
C6 C7 C8 C13 13.2(4) . . . 11_655 ?
C6 C7 C8 C13 5.9(4) 20_655 . . 11_655 ?
C9 C7 C8 C13 176.3(6) 11_655 . . 11_655 ?
C7 C7 C8 C7 -114.18(19) 20_655 . . 11_655 ?
C13 C7 C8 C7 -21.53(13) 16_556 . . 11_655 ?
C13 C7 C8 C7 -40.5(2) 11_655 . . 11_655 ?
C12 C7 C8 C7 -166.2(3) 16_556 . . 11_655 ?
C12 C7 C8 C7 -143.0 11_655 . . 11_655 ?
C8 C7 C8 C7 65.8(2) 20_655 . . 11_655 ?
C11 C7 C8 C7 155.7(4) 11_655 . . 11_655 ?
C11 C7 C8 C7 179.3(3) 16_556 . . 11_655 ?
C6 C7 C8 C7 -27.3(2) . . . 11_655 ?
C6 C7 C8 C7 -34.6(2) 20_655 . . 11_655 ?
C9 C7 C8 C7 135.8(4) 11_655 . . 11_655 ?
C13 C7 C8 C7 92.7(3) 16_556 . . 20_655 ?
C13 C7 C8 C7 73.7(4) 11_655 . . 20_655 ?
C12 C7 C8 C7 -52.03(9) 16_556 . . 20_655 ?
C12 C7 C8 C7 -28.8(2) 11_655 . . 20_655 ?
C8 C7 C8 C7 180(100) 20_655 . . 20_655 ?
C11 C7 C8 C7 -90.11(15) 11_655 . . 20_655 ?
C11 C7 C8 C7 -66.49(6) 16_556 . . 20_655 ?
C6 C7 C8 C7 86.9 . . . 20_655 ?
C6 C7 C8 C7 79.6 20_655 . . 20_655 ?
C9 C7 C8 C7 -110.0(2) 11_655 . . 20_655 ?
C7 C7 C8 C13 -109.9 20_655 . . . ?
C13 C7 C8 C13 -17.2(3) 16_556 . . . ?
C13 C7 C8 C13 -36.2(4) 11_655 . . . ?
C12 C7 C8 C13 -161.88(9) 16_556 . . . ?
C12 C7 C8 C13 -138.6(2) 11_655 . . . ?
C8 C7 C8 C13 70.1 20_655 . . . ?
C11 C7 C8 C13 160.04(17) 11_655 . . . ?
C11 C7 C8 C13 -176.34(7) 16_556 . . . ?
C6 C7 C8 C13 -23.0 . . . . ?
C6 C7 C8 C13 -30.3 20_655 . . . ?
C9 C7 C8 C13 140.2(2) 11_655 . . . ?
C7 C7 C8 C13 -92.7(3) 20_655 . . 16_556 ?
C13 C7 C8 C13 -18.95(9) 11_655 . . 16_556 ?
C12 C7 C8 C13 -144.7(4) 16_556 . . 16_556 ?
C12 C7 C8 C13 -121.45(8) 11_655 . . 16_556 ?
C8 C7 C8 C13 87.4(3) 20_655 . . 16_556 ?
C11 C7 C8 C13 177.2(5) 11_655 . . 16_556 ?
C11 C7 C8 C13 -159.1(4) 16_556 . . 16_556 ?
C6 C7 C8 C13 -5.8(3) . . . 16_556 ?
C6 C7 C8 C13 -13.1(3) 20_655 . . 16_556 ?
C9 C7 C8 C13 157.4(5) 11_655 . . 16_556 ?
C7 C7 C8 C7 -132.3 20_655 . . 16_556 ?
C13 C7 C8 C7 -39.6(3) 16_556 . . 16_556 ?
C13 C7 C8 C7 -58.6(4) 11_655 . . 16_556 ?
C12 C7 C8 C7 175.70(9) 16_556 . . 16_556 ?
C12 C7 C8 C7 -161.1(2) 11_655 . . 16_556 ?
C8 C7 C8 C7 47.7 20_655 . . 16_556 ?
C11 C7 C8 C7 137.62(17) 11_655 . . 16_556 ?
C11 C7 C8 C7 161.24(7) 16_556 . . 16_556 ?
C6 C7 C8 C7 -45.4 . . . 16_556 ?
C6 C7 C8 C7 -52.7 20_655 . . 16_556 ?
C9 C7 C8 C7 117.7(2) 11_655 . . 16_556 ?
C7 C7 C8 C9 81.5 20_655 . . . ?
C13 C7 C8 C9 174.1(3) 16_556 . . . ?
C13 C7 C8 C9 155.2(4) 11_655 . . . ?
C12 C7 C8 C9 29.44(9) 16_556 . . . ?
C12 C7 C8 C9 52.7(2) 11_655 . . . ?
C8 C7 C8 C9 -98.5 20_655 . . . ?
C11 C7 C8 C9 -8.64(17) 11_655 . . . ?
C11 C7 C8 C9 14.98(7) 16_556 . . . ?
C6 C7 C8 C9 168.3 . . . . ?
C6 C7 C8 C9 161.0 20_655 . . . ?
C9 C7 C8 C9 -28.5(2) 11_655 . . . ?
C7 C7 C8 C9 78.41(13) 20_655 . . 16_556 ?
C13 C7 C8 C9 171.1(4) 16_556 . . 16_556 ?
C13 C7 C8 C9 152.1(5) 11_655 . . 16_556 ?
C12 C7 C8 C9 26.4 16_556 . . 16_556 ?
C12 C7 C8 C9 49.6(4) 11_655 . . 16_556 ?
C8 C7 C8 C9 -101.59(11) 20_655 . . 16_556 ?
C11 C7 C8 C9 -11.7 11_655 . . 16_556 ?
C11 C7 C8 C9 11.9 16_556 . . 16_556 ?
C6 C7 C8 C9 165.28(12) . . . 16_556 ?
C6 C7 C8 C9 157.99(12) 20_655 . . 16_556 ?
C9 C7 C8 C9 -31.56(8) 11_655 . . 16_556 ?
C7 C7 C8 C9 114.8 20_655 . . 20_655 ?
C13 C7 C8 C9 -152.5(3) 16_556 . . 20_655 ?
C13 C7 C8 C9 -171.5(4) 11_655 . . 20_655 ?
C12 C7 C8 C9 62.80(9) 16_556 . . 20_655 ?
C12 C7 C8 C9 86.0(2) 11_655 . . 20_655 ?
C8 C7 C8 C9 -65.2 20_655 . . 20_655 ?
C11 C7 C8 C9 24.72(17) 11_655 . . 20_655 ?
C11 C7 C8 C9 48.34(7) 16_556 . . 20_655 ?
C6 C7 C8 C9 -158.3 . . . 20_655 ?
C6 C7 C8 C9 -165.6 20_655 . . 20_655 ?
C9 C7 C8 C9 4.9(2) 11_655 . . 20_655 ?
C8 C8 C9 C9 -92.4 20_655 . . 16_556 ?
C13 C8 C9 C9 172.0 20_655 . . 16_556 ?
C13 C8 C9 C9 11.1(3) 11_655 . . 16_556 ?
C7 C8 C9 C9 178.1 11_655 . . 16_556 ?
C7 C8 C9 C9 2.0 20_655 . . 16_556 ?
C13 C8 C9 C9 -177.6 . . . 16_556 ?
C13 C8 C9 C9 -3.34(10) 16_556 . . 16_556 ?
C7 C8 C9 C9 -172.83(12) 16_556 . . 16_556 ?
C7 C8 C9 C9 -7.8 . . . 16_556 ?
C9 C8 C9 C9 -92.4 20_655 . . 16_556 ?
C8 C8 C9 C9 0.0 20_655 . . 20_655 ?
C13 C8 C9 C9 -95.6 20_655 . . 20_655 ?
C13 C8 C9 C9 103.5(3) 11_655 . . 20_655 ?
C7 C8 C9 C9 -89.5 11_655 . . 20_655 ?
C7 C8 C9 C9 94.4 20_655 . . 20_655 ?
C13 C8 C9 C9 -85.3 . . . 20_655 ?
C13 C8 C9 C9 89.05(9) 16_556 . . 20_655 ?
C7 C8 C9 C9 -80.44(12) 16_556 . . 20_655 ?
C7 C8 C9 C9 84.6 . . . 20_655 ?
C9 C8 C9 C9 92.4 16_556 . . 20_655 ?
C8 C8 C9 C9 -36.0(12) 20_655 . . 11_655 ?
C13 C8 C9 C9 -131.7(12) 20_655 . . 11_655 ?
C13 C8 C9 C9 67.5(15) 11_655 . . 11_655 ?
C7 C8 C9 C9 -125.5(12) 11_655 . . 11_655 ?
C7 C8 C9 C9 58.4(12) 20_655 . . 11_655 ?
C13 C8 C9 C9 -121.3(12) . . . 11_655 ?
C13 C8 C9 C9 53.0(11) 16_556 . . 11_655 ?
C7 C8 C9 C9 -116.5(11) 16_556 . . 11_655 ?
C7 C8 C9 C9 48.5(12) . . . 11_655 ?
C9 C8 C9 C9 56.4(12) 16_556 . . 11_655 ?
C9 C8 C9 C9 -36.0(12) 20_655 . . 11_655 ?
C8 C8 C9 C10 87.4 20_655 . . . ?
C13 C8 C9 C10 -8.3 20_655 . . . ?
C13 C8 C9 C10 -169.1(3) 11_655 . . . ?
C7 C8 C9 C10 -2.1 11_655 . . . ?
C7 C8 C9 C10 -178.2 20_655 . . . ?
C13 C8 C9 C10 2.1 . . . . ?
C13 C8 C9 C10 176.43(9) 16_556 . . . ?
C7 C8 C9 C10 6.93(12) 16_556 . . . ?
C7 C8 C9 C10 171.9 . . . . ?
C9 C8 C9 C10 179.8 16_556 . . . ?
C9 C8 C9 C10 87.4 20_655 . . . ?
C13 C8 C9 C8 -95.6 20_655 . . 20_655 ?
C13 C8 C9 C8 103.5(3) 11_655 . . 20_655 ?
C7 C8 C9 C8 -89.5 11_655 . . 20_655 ?
C7 C8 C9 C8 94.4 20_655 . . 20_655 ?
C13 C8 C9 C8 -85.3 . . . 20_655 ?
C13 C8 C9 C8 89.05(9) 16_556 . . 20_655 ?
C7 C8 C9 C8 -80.44(12) 16_556 . . 20_655 ?
C7 C8 C9 C8 84.6 . . . 20_655 ?
C9 C8 C9 C8 92.4 16_556 . . 20_655 ?
C9 C8 C9 C8 0.0 20_655 . . 20_655 ?
C8 C8 C9 C10 49.9 20_655 . . 20_655 ?
C13 C8 C9 C10 -45.7 20_655 . . 20_655 ?
C13 C8 C9 C10 153.4(3) 11_655 . . 20_655 ?
C7 C8 C9 C10 -39.6 11_655 . . 20_655 ?
C7 C8 C9 C10 144.4 20_655 . . 20_655 ?
C13 C8 C9 C10 -35.3 . . . 20_655 ?
C13 C8 C9 C10 138.97(9) 16_556 . . 20_655 ?
C7 C8 C9 C10 -30.52(12) 16_556 . . 20_655 ?
C7 C8 C9 C10 134.5 . . . 20_655 ?
C9 C8 C9 C10 142.3 16_556 . . 20_655 ?
C9 C8 C9 C10 49.9 20_655 . . 20_655 ?
C8 C8 C9 C10 -92.2 20_655 . . 16_556 ?
C13 C8 C9 C10 172.1 20_655 . . 16_556 ?
C13 C8 C9 C10 11.2(3) 11_655 . . 16_556 ?
C7 C8 C9 C10 178.3 11_655 . . 16_556 ?
C7 C8 C9 C10 2.2 20_655 . . 16_556 ?
C13 C8 C9 C10 -177.5 . . . 16_556 ?
C13 C8 C9 C10 -3.19(9) 16_556 . . 16_556 ?
C7 C8 C9 C10 -172.69(12) 16_556 . . 16_556 ?
C7 C8 C9 C10 -7.7 . . . 16_556 ?
C9 C8 C9 C10 0.1 16_556 . . 16_556 ?
C9 C8 C9 C10 -92.2 20_655 . . 16_556 ?
C8 C8 C9 C7 89.5 20_655 . . 11_655 ?
C13 C8 C9 C7 -6.1 20_655 . . 11_655 ?
C13 C8 C9 C7 -167.0(3) 11_655 . . 11_655 ?
C7 C8 C9 C7 -176.1 20_655 . . 11_655 ?
C13 C8 C9 C7 4.3 . . . 11_655 ?
C13 C8 C9 C7 178.56(12) 16_556 . . 11_655 ?
C7 C8 C9 C7 9.06(15) 16_556 . . 11_655 ?
C7 C8 C9 C7 174.1 . . . 11_655 ?
C9 C8 C9 C7 -178.1 16_556 . . 11_655 ?
C9 C8 C9 C7 89.5 20_655 . . 11_655 ?
C8 C8 C9 C7 80.44(12) 20_655 . . 16_556 ?
C13 C8 C9 C7 -15.19(12) 20_655 . . 16_556 ?
C13 C8 C9 C7 -176.1(4) 11_655 . . 16_556 ?
C7 C8 C9 C7 -9.06(15) 11_655 . . 16_556 ?
C7 C8 C9 C7 174.87(12) 20_655 . . 16_556 ?
C13 C8 C9 C7 -4.81(12) . . . 16_556 ?
C13 C8 C9 C7 169.5 16_556 . . 16_556 ?
C7 C8 C9 C7 165.01(12) . . . 16_556 ?
C9 C8 C9 C7 172.83(12) 16_556 . . 16_556 ?
C9 C8 C9 C7 80.44(12) 20_655 . . 16_556 ?
C9 C9 C10 C10 100.5 16_556 . . 20_655 ?
C9 C9 C10 C10 0.0 20_655 . . 20_655 ?
C9 C9 C10 C10 13.0(6) 11_655 . . 20_655 ?
C8 C9 C10 C10 -78.7 . . . 20_655 ?
C8 C9 C10 C10 -68.5 20_655 . . 20_655 ?
C10 C9 C10 C10 100.5 16_556 . . 20_655 ?
C7 C9 C10 C10 -80.3 11_655 . . 20_655 ?
C7 C9 C10 C10 -73.7 16_556 . . 20_655 ?
C9 C9 C10 C11 180(100) 16_556 . . . ?
C9 C9 C10 C11 79.0 20_655 . . . ?
C9 C9 C10 C11 92.1(6) 11_655 . . . ?
C8 C9 C10 C11 0.3 . . . . ?
C8 C9 C10 C11 10.5 20_655 . . . ?
C10 C9 C10 C11 79.0 20_655 . . . ?
C10 C9 C10 C11 179.6 16_556 . . . ?
C7 C9 C10 C11 -1.3 11_655 . . . ?
C7 C9 C10 C11 5.3 16_556 . . . ?
C9 C9 C10 C11 156.2 16_556 . . 20_655 ?
C9 C9 C10 C11 55.7 20_655 . . 20_655 ?
C9 C9 C10 C11 68.7(6) 11_655 . . 20_655 ?
C8 C9 C10 C11 -23.1 . . . 20_655 ?
C8 C9 C10 C11 -12.8 20_655 . . 20_655 ?
C10 C9 C10 C11 55.7 20_655 . . 20_655 ?
C10 C9 C10 C11 156.2 16_556 . . 20_655 ?
C7 C9 C10 C11 -24.6 11_655 . . 20_655 ?
C7 C9 C10 C11 -18.0 16_556 . . 20_655 ?
C9 C9 C10 C9 100.5 16_556 . . 20_655 ?
C9 C9 C10 C9 13.0(6) 11_655 . . 20_655 ?
C8 C9 C10 C9 -78.7 . . . 20_655 ?
C8 C9 C10 C9 -68.5 20_655 . . 20_655 ?
C10 C9 C10 C9 0.0 20_655 . . 20_655 ?
C10 C9 C10 C9 100.5 16_556 . . 20_655 ?
C7 C9 C10 C9 -80.3 11_655 . . 20_655 ?
C7 C9 C10 C9 -73.7 16_556 . . 20_655 ?
C9 C9 C10 C9 -100.5 20_655 . . 16_556 ?
C9 C9 C10 C9 -87.5(6) 11_655 . . 16_556 ?
C8 C9 C10 C9 -179(100) . . . 16_556 ?
C8 C9 C10 C9 -169.0 20_655 . . 16_556 ?
C10 C9 C10 C9 -100.5 20_655 . . 16_556 ?
C10 C9 C10 C9 0.0 16_556 . . 16_556 ?
C7 C9 C10 C9 179(100) 11_655 . . 16_556 ?
C7 C9 C10 C9 -174.3 16_556 . . 16_556 ?
C10 C10 C11 C11 0.0 20_655 . . 20_655 ?
C9 C10 C11 C11 -81.4 . . . 20_655 ?
C9 C10 C11 C11 -50.5 20_655 . . 20_655 ?
C9 C10 C11 C11 -81.3 16_556 . . 20_655 ?
C10 C10 C11 C12 83.5 20_655 . . 20_655 ?
C9 C10 C11 C12 2.2 . . . 20_655 ?
C11 C10 C11 C12 83.5 20_655 . . 20_655 ?
C9 C10 C11 C12 33.0 20_655 . . 20_655 ?
C9 C10 C11 C12 2.2 16_556 . . 20_655 ?
C10 C10 C11 C12 71.4 20_655 . . . ?
C9 C10 C11 C12 -10.0 . . . . ?
C11 C10 C11 C12 71.4 20_655 . . . ?
C9 C10 C11 C12 20.8 20_655 . . . ?
C9 C10 C11 C12 -10.0 16_556 . . . ?
C10 C10 C11 O3 -118.3(18) 20_655 . . . ?
C9 C10 C11 O3 160.3(18) . . . . ?
C11 C10 C11 O3 -118.3(18) 20_655 . . . ?
C9 C10 C11 O3 -168.8(18) 20_655 . . . ?
C9 C10 C11 O3 160.4(18) 16_556 . . . ?
C9 C10 C11 C10 -81.4 . . . 20_655 ?
C11 C10 C11 C10 0.0 20_655 . . 20_655 ?
C9 C10 C11 C10 -50.5 20_655 . . 20_655 ?
C9 C10 C11 C10 -81.3 16_556 . . 20_655 ?
C10 C10 C11 O3 -48.6(16) 20_655 . . 20_655 ?
C9 C10 C11 O3 -130.0(16) . . . 20_655 ?
C11 C10 C11 O3 -48.6(16) 20_655 . . 20_655 ?
C9 C10 C11 O3 -99.2(16) 20_655 . . 20_655 ?
C9 C10 C11 O3 -130.0(16) 16_556 . . 20_655 ?
C10 C10 C11 C7 82.8 20_655 . . 11_655 ?
C9 C10 C11 C7 1.4 . . . 11_655 ?
C11 C10 C11 C7 82.8 20_655 . . 11_655 ?
C9 C10 C11 C7 32.2 20_655 . . 11_655 ?
C9 C10 C11 C7 1.4 16_556 . . 11_655 ?
C10 C10 C11 C7 75.5 20_655 . . 16_556 ?
C9 C10 C11 C7 -5.88(5) . . . 16_556 ?
C11 C10 C11 C7 75.49(5) 20_655 . . 16_556 ?
C9 C10 C11 C7 24.95(5) 20_655 . . 16_556 ?
C9 C10 C11 C7 -5.83(6) 16_556 . . 16_556 ?
C16 O3 C11 C11 40(9) . . . 20_655 ?
O3 O3 C11 C11 0.000(9) 20_655 . . 20_655 ?
C16 O3 C11 C12 -50(9) . . . 20_655 ?
O3 O3 C11 C12 -89.8(12) 20_655 . . 20_655 ?
C11 O3 C11 C12 -89.8(12) 20_655 . . 20_655 ?
C16 O3 C11 C12 -38(9) . . . . ?
O3 O3 C11 C12 -77.9(11) 20_655 . . . ?
C11 O3 C11 C12 -77.9(11) 20_655 . . . ?
C16 O3 C11 C10 152(9) . . . . ?
O3 O3 C11 C10 112.0(13) 20_655 . . . ?
C11 O3 C11 C10 112.0(13) 20_655 . . . ?
C16 O3 C11 C10 108(9) . . . 20_655 ?
O3 O3 C11 C10 68.3(13) 20_655 . . 20_655 ?
C11 O3 C11 C10 68.3(13) 20_655 . . 20_655 ?
C16 O3 C11 O3 40(9) . . . 20_655 ?
C11 O3 C11 O3 0.000(12) 20_655 . . 20_655 ?
C16 O3 C11 C7 -73(10) . . . 11_655 ?
O3 O3 C11 C7 -113(4) 20_655 . . 11_655 ?
C11 O3 C11 C7 -113(4) 20_655 . . 11_655 ?
C16 O3 C11 C7 -59(10) . . . 16_556 ?
O3 O3 C11 C7 -99(4) 20_655 . . 16_556 ?
C11 O3 C11 C7 -99(4) 20_655 . . 16_556 ?
C11 C11 C12 C12 180.0 20_655 . . 20_655 ?
C10 C11 C12 C12 91.9 . . . 20_655 ?
O3 C11 C12 C12 -78.4(19) . . . 20_655 ?
C10 C11 C12 C12 127.2 20_655 . . 20_655 ?
O3 C11 C12 C12 -135.2(15) 20_655 . . 20_655 ?
C7 C11 C12 C12 73.2(3) 11_655 . . 20_655 ?
C7 C11 C12 C12 84.7 16_556 . . 20_655 ?
C11 C11 C12 C7 95.3 20_655 . . 16_556 ?
C12 C11 C12 C7 -84.7 20_655 . . 16_556 ?
C10 C11 C12 C7 7.2 . . . 16_556 ?
O3 C11 C12 C7 -163.1(19) . . . 16_556 ?
C10 C11 C12 C7 42.5 20_655 . . 16_556 ?
O3 C11 C12 C7 140.1(15) 20_655 . . 16_556 ?
C7 C11 C12 C7 -11.6(3) 11_655 . . 16_556 ?
C11 C11 C12 C7 106.8(3) 20_655 . . 11_655 ?
C12 C11 C12 C7 -73.2(3) 20_655 . . 11_655 ?
C10 C11 C12 C7 18.8(3) . . . 11_655 ?
O3 C11 C12 C7 -151.5(19) . . . 11_655 ?
C10 C11 C12 C7 54.1(3) 20_655 . . 11_655 ?
O3 C11 C12 C7 151.7(15) 20_655 . . 11_655 ?
C7 C11 C12 C7 11.6(3) 16_556 . . 11_655 ?
C12 C11 C12 C11 180.0 20_655 . . 20_655 ?
C10 C11 C12 C11 -88.1 . . . 20_655 ?
O3 C11 C12 C11 101.6(19) . . . 20_655 ?
C10 C11 C12 C11 -52.8 20_655 . . 20_655 ?
O3 C11 C12 C11 44.8(15) 20_655 . . 20_655 ?
C7 C11 C12 C11 -106.8(3) 11_655 . . 20_655 ?
C7 C11 C12 C11 -95.3 16_556 . . 20_655 ?
C11 C11 C12 C13 105.5 20_655 . . . ?
C12 C11 C12 C13 -74.5 20_655 . . . ?
C10 C11 C12 C13 17.5 . . . . ?
O3 C11 C12 C13 -152.9(19) . . . . ?
C10 C11 C12 C13 52.7 20_655 . . . ?
O3 C11 C12 C13 150.4(15) 20_655 . . . ?
C7 C11 C12 C13 -1.3(3) 11_655 . . . ?
C7 C11 C12 C13 10.3 16_556 . . . ?
C11 C11 C12 C13 114.8 20_655 . . 20_655 ?
C12 C11 C12 C13 -65.2 20_655 . . 20_655 ?
C10 C11 C12 C13 26.7 . . . 20_655 ?
O3 C11 C12 C13 -143.6(19) . . . 20_655 ?
C10 C11 C12 C13 62.0 20_655 . . 20_655 ?
O3 C11 C12 C13 159.6(15) 20_655 . . 20_655 ?
C7 C11 C12 C13 7.9(3) 11_655 . . 20_655 ?
C7 C11 C12 C13 19.5 16_556 . . 20_655 ?
C11 C11 C12 C6 153.3(15) 20_655 . . 16_556 ?
C12 C11 C12 C6 -26.7(15) 20_655 . . 16_556 ?
C10 C11 C12 C6 65.3(15) . . . 16_556 ?
O3 C11 C12 C6 -105(2) . . . 16_556 ?
C10 C11 C12 C6 100.5(15) 20_655 . . 16_556 ?
O3 C11 C12 C6 -162(2) 20_655 . . 16_556 ?
C7 C11 C12 C6 46.5(13) 11_655 . . 16_556 ?
C7 C11 C12 C6 58.1(15) 16_556 . . 16_556 ?
C11 C11 C12 C6 159.1(13) 20_655 . . 11_655 ?
C12 C11 C12 C6 -20.9(13) 20_655 . . 11_655 ?
C10 C11 C12 C6 71.0(13) . . . 11_655 ?
O3 C11 C12 C6 -99(2) . . . 11_655 ?
C10 C11 C12 C6 106.3(13) 20_655 . . 11_655 ?
O3 C11 C12 C6 -156(2) 20_655 . . 11_655 ?
C7 C11 C12 C6 52.3(10) 11_655 . . 11_655 ?
C7 C11 C12 C6 63.9(13) 16_556 . . 11_655 ?
C8 C8 C13 C13 180.0 20_655 . . 20_655 ?
C13 C8 C13 C13 92.21(11) 11_655 . . 20_655 ?
C7 C8 C13 C13 -73.50(11) 11_655 . . 20_655 ?
C7 C8 C13 C13 98.4 20_655 . . 20_655 ?
C13 C8 C13 C13 101.6 16_556 . . 20_655 ?
C7 C8 C13 C13 -92.2(3) 16_556 . . 20_655 ?
C7 C8 C13 C13 109.8 . . . 20_655 ?
C9 C8 C13 C13 -82.0 . . . 20_655 ?
C9 C8 C13 C13 -83.47(9) 16_556 . . 20_655 ?
C9 C8 C13 C13 -116.5 20_655 . . 20_655 ?
C8 C8 C13 C7 -87.8(3) 20_655 . . 16_556 ?
C13 C8 C13 C7 92.2(3) 20_655 . . 16_556 ?
C13 C8 C13 C7 -175.6(4) 11_655 . . 16_556 ?
C7 C8 C13 C7 18.7(4) 11_655 . . 16_556 ?
C7 C8 C13 C7 -169.4(3) 20_655 . . 16_556 ?
C13 C8 C13 C7 -166.2(3) 16_556 . . 16_556 ?
C7 C8 C13 C7 -158.0(3) . . . 16_556 ?
C9 C8 C13 C7 10.2(3) . . . 16_556 ?
C9 C8 C13 C7 8.7(2) 16_556 . . 16_556 ?
C9 C8 C13 C7 -24.3(3) 20_655 . . 16_556 ?
C8 C8 C13 C7 -106.50(11) 20_655 . . 11_655 ?
C13 C8 C13 C7 73.50(10) 20_655 . . 11_655 ?
C13 C8 C13 C7 165.7 11_655 . . 11_655 ?
C7 C8 C13 C7 171.88(11) 20_655 . . 11_655 ?
C13 C8 C13 C7 175.10(11) 16_556 . . 11_655 ?
C7 C8 C13 C7 -18.7(4) 16_556 . . 11_655 ?
C7 C8 C13 C7 -176.69(11) . . . 11_655 ?
C9 C8 C13 C7 -8.50(11) . . . 11_655 ?
C9 C8 C13 C7 -10.0(2) 16_556 . . 11_655 ?
C9 C8 C13 C7 -42.95(11) 20_655 . . 11_655 ?
C8 C8 C13 C6 108.9(7) 20_655 . . 16_556 ?
C13 C8 C13 C6 -71.1(7) 20_655 . . 16_556 ?
C13 C8 C13 C6 21.2(6) 11_655 . . 16_556 ?
C7 C8 C13 C6 -144.5(6) 11_655 . . 16_556 ?
C7 C8 C13 C6 27.3(7) 20_655 . . 16_556 ?
C13 C8 C13 C6 30.5(7) 16_556 . . 16_556 ?
C7 C8 C13 C6 -163.2(11) 16_556 . . 16_556 ?
C7 C8 C13 C6 38.8(7) . . . 16_556 ?
C9 C8 C13 C6 -153.1(7) . . . 16_556 ?
C9 C8 C13 C6 -154.5(8) 16_556 . . 16_556 ?
C9 C8 C13 C6 172.5(7) 20_655 . . 16_556 ?
C8 C8 C13 C6 126.3(9) 20_655 . . 11_655 ?
C13 C8 C13 C6 -53.7(9) 20_655 . . 11_655 ?
C13 C8 C13 C6 38.5(8) 11_655 . . 11_655 ?
C7 C8 C13 C6 -127.2(8) 11_655 . . 11_655 ?
C7 C8 C13 C6 44.7(9) 20_655 . . 11_655 ?
C13 C8 C13 C6 47.9(9) 16_556 . . 11_655 ?
C7 C8 C13 C6 -145.9(12) 16_556 . . 11_655 ?
C7 C8 C13 C6 56.1(9) . . . 11_655 ?
C9 C8 C13 C6 -135.7(9) . . . 11_655 ?
C9 C8 C13 C6 -137.2(10) 16_556 . . 11_655 ?
C9 C8 C13 C6 -170.2(9) 20_655 . . 11_655 ?
C13 C8 C13 C8 180.0 20_655 . . 20_655 ?
C13 C8 C13 C8 -87.79(10) 11_655 . . 20_655 ?
C7 C8 C13 C8 106.50(10) 11_655 . . 20_655 ?
C7 C8 C13 C8 -81.6 20_655 . . 20_655 ?
C13 C8 C13 C8 -78.4 16_556 . . 20_655 ?
C7 C8 C13 C8 87.8(3) 16_556 . . 20_655 ?
C7 C8 C13 C8 -70.2 . . . 20_655 ?
C9 C8 C13 C8 98.0 . . . 20_655 ?
C9 C8 C13 C8 96.53(9) 16_556 . . 20_655 ?
C9 C8 C13 C8 63.5 20_655 . . 20_655 ?
C8 C8 C13 C12 -94.5 20_655 . . . ?
C13 C8 C13 C12 85.5 20_655 . . . ?
C13 C8 C13 C12 177.70(11) 11_655 . . . ?
C7 C8 C13 C12 12.00(11) 11_655 . . . ?
C7 C8 C13 C12 -176.1 20_655 . . . ?
C13 C8 C13 C12 -172.9 16_556 . . . ?
C7 C8 C13 C12 -6.7(3) 16_556 . . . ?
C7 C8 C13 C12 -164.7 . . . . ?
C9 C8 C13 C12 3.5 . . . . ?
C9 C8 C13 C12 2.02(9) 16_556 . . . ?
C9 C8 C13 C12 -31.0 20_655 . . . ?
C8 C8 C13 C14 84.8 20_655 . . . ?
C13 C8 C13 C14 -95.2 20_655 . . . ?
C13 C8 C13 C14 -3.03(11) 11_655 . . . ?
C7 C8 C13 C14 -168.73(11) 11_655 . . . ?
C7 C8 C13 C14 3.1 20_655 . . . ?
C13 C8 C13 C14 6.4 16_556 . . . ?
C7 C8 C13 C14 172.6(3) 16_556 . . . ?
C7 C8 C13 C14 14.6 . . . . ?
C9 C8 C13 C14 -177.2 . . . . ?
C9 C8 C13 C14 -178.71(9) 16_556 . . . ?
C9 C8 C13 C14 148.3 20_655 . . . ?
C8 C8 C13 C12 -103.7 20_655 . . 20_655 ?
C13 C8 C13 C12 76.3 20_655 . . 20_655 ?
C13 C8 C13 C12 168.47(11) 11_655 . . 20_655 ?
C7 C8 C13 C12 2.76(11) 11_655 . . 20_655 ?
C7 C8 C13 C12 174.6 20_655 . . 20_655 ?
C13 C8 C13 C12 177.9 16_556 . . 20_655 ?
C7 C8 C13 C12 -15.9(3) 16_556 . . 20_655 ?
C7 C8 C13 C12 -173.9 . . . 20_655 ?
C9 C8 C13 C12 -5.7 . . . 20_655 ?
C9 C8 C13 C12 -7.21(9) 16_556 . . 20_655 ?
C9 C8 C13 C12 -40.2 20_655 . . 20_655 ?
C8 C8 C13 C14 113.3 20_655 . . 20_655 ?
C13 C8 C13 C14 -66.7 20_655 . . 20_655 ?
C13 C8 C13 C14 25.51(11) 11_655 . . 20_655 ?
C7 C8 C13 C14 -140.20(11) 11_655 . . 20_655 ?
C7 C8 C13 C14 31.7 20_655 . . 20_655 ?
C13 C8 C13 C14 34.9 16_556 . . 20_655 ?
C7 C8 C13 C14 -158.9(3) 16_556 . . 20_655 ?
C7 C8 C13 C14 43.1 . . . 20_655 ?
C9 C8 C13 C14 -148.7 . . . 20_655 ?
C9 C8 C13 C14 -150.17(9) 16_556 . . 20_655 ?
C9 C8 C13 C14 176.8 20_655 . . 20_655 ?
C8 C8 C13 C15 84.0 20_655 . . 16_556 ?
C13 C8 C13 C15 -96.0 20_655 . . 16_556 ?
C13 C8 C13 C15 -3.76(6) 11_655 . . 16_556 ?
C7 C8 C13 C15 -169.46(6) 11_655 . . 16_556 ?
C7 C8 C13 C15 2.4 20_655 . . 16_556 ?
C13 C8 C13 C15 5.6 16_556 . . 16_556 ?
C7 C8 C13 C15 171.8(4) 16_556 . . 16_556 ?
C7 C8 C13 C15 13.84(5) . . . 16_556 ?
C9 C8 C13 C15 -177.97(5) . . . 16_556 ?
C9 C8 C13 C15 -179.44(14) 16_556 . . 16_556 ?
C9 C8 C13 C15 147.58(5) 20_655 . . 16_556 ?
C12 C12 C13 C13 0.0 20_655 . . 20_655 ?
C7 C12 C13 C13 90.0 16_556 . . 20_655 ?
C7 C12 C13 C13 62.0(6) 11_655 . . 20_655 ?
C11 C12 C13 C13 101.8 20_655 . . 20_655 ?
C11 C12 C13 C13 64.9 . . . 20_655 ?
C6 C12 C13 C13 -90.0 16_556 . . 20_655 ?
C6 C12 C13 C13 -80.21(8) 11_655 . . 20_655 ?
C12 C12 C13 C7 -90.0 20_655 . . 16_556 ?
C7 C12 C13 C7 -28.0(6) 11_655 . . 16_556 ?
C11 C12 C13 C7 11.8 20_655 . . 16_556 ?
C11 C12 C13 C7 -25.1 . . . 16_556 ?
C13 C12 C13 C7 -90.0 20_655 . . 16_556 ?
C6 C12 C13 C7 180.0 16_556 . . 16_556 ?
C6 C12 C13 C7 -170.21(7) 11_655 . . 16_556 ?
C12 C12 C13 C7 -62.0(6) 20_655 . . 11_655 ?
C7 C12 C13 C7 28.0(6) 16_556 . . 11_655 ?
C11 C12 C13 C7 39.9(6) 20_655 . . 11_655 ?
C11 C12 C13 C7 2.9(6) . . . 11_655 ?
C13 C12 C13 C7 -62.0(6) 20_655 . . 11_655 ?
C6 C12 C13 C7 -152.0(6) 16_556 . . 11_655 ?
C6 C12 C13 C7 -142.2(5) 11_655 . . 11_655 ?
C12 C12 C13 C6 90.0 20_655 . . 16_556 ?
C7 C12 C13 C6 180.0 16_556 . . 16_556 ?
C7 C12 C13 C6 152.0(6) 11_655 . . 16_556 ?
C11 C12 C13 C6 -168.2 20_655 . . 16_556 ?
C11 C12 C13 C6 154.9 . . . 16_556 ?
C13 C12 C13 C6 90.0 20_655 . . 16_556 ?
C6 C12 C13 C6 9.79(7) 11_655 . . 16_556 ?
C12 C12 C13 C6 80.21(6) 20_655 . . 11_655 ?
C7 C12 C13 C6 170.21(7) 16_556 . . 11_655 ?
C7 C12 C13 C6 142.2(5) 11_655 . . 11_655 ?
C11 C12 C13 C6 -177.95(8) 20_655 . . 11_655 ?
C11 C12 C13 C6 145.08(8) . . . 11_655 ?
C13 C12 C13 C6 80.21(7) 20_655 . . 11_655 ?
C6 C12 C13 C6 -9.79(8) 16_556 . . 11_655 ?
C12 C12 C13 C8 -90.2 20_655 . . 20_655 ?
C7 C12 C13 C8 -0.2 16_556 . . 20_655 ?
C7 C12 C13 C8 -28.2(6) 11_655 . . 20_655 ?
C11 C12 C13 C8 11.6 20_655 . . 20_655 ?
C11 C12 C13 C8 -25.3 . . . 20_655 ?
C13 C12 C13 C8 -90.2 20_655 . . 20_655 ?
C6 C12 C13 C8 179.8 16_556 . . 20_655 ?
C6 C12 C13 C8 -170.41(7) 11_655 . . 20_655 ?
C12 C12 C13 C8 -79.5 20_655 . . . ?
C7 C12 C13 C8 10.5 16_556 . . . ?
C7 C12 C13 C8 -17.5(6) 11_655 . . . ?
C11 C12 C13 C8 22.4 20_655 . . . ?
C11 C12 C13 C8 -14.6 . . . . ?
C13 C12 C13 C8 -79.5 20_655 . . . ?
C6 C12 C13 C8 -169.5 16_556 . . . ?
C6 C12 C13 C8 -159.67(8) 11_655 . . . ?
C12 C12 C13 C14 101.4 20_655 . . . ?
C7 C12 C13 C14 -168.6 16_556 . . . ?
C7 C12 C13 C14 163.3(6) 11_655 . . . ?
C11 C12 C13 C14 -156.8 20_655 . . . ?
C11 C12 C13 C14 166.2 . . . . ?
C13 C12 C13 C14 101.4 20_655 . . . ?
C6 C12 C13 C14 11.4 16_556 . . . ?
C6 C12 C13 C14 21.14(7) 11_655 . . . ?
C7 C12 C13 C12 90.0 16_556 . . 20_655 ?
C7 C12 C13 C12 62.0(6) 11_655 . . 20_655 ?
C11 C12 C13 C12 101.8 20_655 . . 20_655 ?
C11 C12 C13 C12 64.9 . . . 20_655 ?
C13 C12 C13 C12 0.0 20_655 . . 20_655 ?
C6 C12 C13 C12 -90.0 16_556 . . 20_655 ?
C6 C12 C13 C12 -80.21(9) 11_655 . . 20_655 ?
C12 C12 C13 C14 68.5 20_655 . . 20_655 ?
C7 C12 C13 C14 158.5 16_556 . . 20_655 ?
C7 C12 C13 C14 130.5(6) 11_655 . . 20_655 ?
C11 C12 C13 C14 170.3 20_655 . . 20_655 ?
C11 C12 C13 C14 133.4 . . . 20_655 ?
C13 C12 C13 C14 68.5 20_655 . . 20_655 ?
C6 C12 C13 C14 -21.5 16_556 . . 20_655 ?
C6 C12 C13 C14 -11.72(8) 11_655 . . 20_655 ?
C12 C12 C13 C15 102.29(10) 20_655 . . 16_556 ?
C7 C12 C13 C15 -167.71(8) 16_556 . . 16_556 ?
C7 C12 C13 C15 164.3(7) 11_655 . . 16_556 ?
C11 C12 C13 C15 -155.87(8) 20_655 . . 16_556 ?
C11 C12 C13 C15 167.16(8) . . . 16_556 ?
C13 C12 C13 C15 102.29(8) 20_655 . . 16_556 ?
C6 C12 C13 C15 12.29(8) 16_556 . . 16_556 ?
C6 C12 C13 C15 22.07(16) 11_655 . . 16_556 ?
C13 C13 C14 C15 -95.3(15) 20_655 . . 16_556 ?
C7 C13 C14 C15 143(2) 16_556 . . 16_556 ?
C7 C13 C14 C15 -150(6) 11_655 . . 16_556 ?
C6 C13 C14 C15 -173.6(19) 16_556 . . 16_556 ?
C6 C13 C14 C15 -159(2) 11_655 . . 16_556 ?
C8 C13 C14 C15 -0.5(15) 20_655 . . 16_556 ?
C8 C13 C14 C15 -11.4(15) . . . 16_556 ?
C12 C13 C14 C15 167.8(15) . . . 16_556 ?
C12 C13 C14 C15 179(100) 20_655 . . 16_556 ?
C14 C13 C14 C15 -95.3(15) 20_655 . . 16_556 ?
C13 C13 C14 C14 0.0 20_655 . . 20_655 ?
C7 C13 C14 C14 -122(4) 16_556 . . 20_655 ?
C7 C13 C14 C14 -54(4) 11_655 . . 20_655 ?
C6 C13 C14 C14 -78.3(4) 16_556 . . 20_655 ?
C6 C13 C14 C14 -63.9(7) 11_655 . . 20_655 ?
C8 C13 C14 C14 94.8 20_655 . . 20_655 ?
C8 C13 C14 C14 83.9 . . . 20_655 ?
C12 C13 C14 C14 -96.9 . . . 20_655 ?
C12 C13 C14 C14 -86.1 20_655 . . 20_655 ?
C15 C13 C14 C14 95.3(15) 16_556 . . 20_655 ?
C13 C13 C14 C15 -7.8(15) 20_655 . . 11_655 ?
C7 C13 C14 C15 -130(5) 16_556 . . 11_655 ?
C7 C13 C14 C15 -62(3) 11_655 . . 11_655 ?
C6 C13 C14 C15 -86.1(12) 16_556 . . 11_655 ?
C6 C13 C14 C15 -71.7(8) 11_655 . . 11_655 ?
C8 C13 C14 C15 87.0(15) 20_655 . . 11_655 ?
C8 C13 C14 C15 76.1(15) . . . 11_655 ?
C12 C13 C14 C15 -104.7(15) . . . 11_655 ?
C12 C13 C14 C15 -93.9(15) 20_655 . . 11_655 ?
C14 C13 C14 C15 -7.8(15) 20_655 . . 11_655 ?
C15 C13 C14 C15 87(3) 16_556 . . 11_655 ?
C13 C13 C14 C6 78.3(4) 20_655 . . 16_556 ?
C7 C13 C14 C6 -44(4) 16_556 . . 16_556 ?
C7 C13 C14 C6 24(4) 11_655 . . 16_556 ?
C6 C13 C14 C6 14.4(3) 11_655 . . 16_556 ?
C8 C13 C14 C6 173.1(4) 20_655 . . 16_556 ?
C8 C13 C14 C6 162.2(4) . . . 16_556 ?
C12 C13 C14 C6 -18.6(4) . . . 16_556 ?
C12 C13 C14 C6 -7.8(4) 20_655 . . 16_556 ?
C14 C13 C14 C6 78.3(4) 20_655 . . 16_556 ?
C15 C13 C14 C6 173.6(19) 16_556 . . 16_556 ?
C13 C13 C14 C6 63.9(7) 20_655 . . 11_655 ?
C7 C13 C14 C6 -58(4) 16_556 . . 11_655 ?
C7 C13 C14 C6 9(3) 11_655 . . 11_655 ?
C6 C13 C14 C6 -14.4(3) 16_556 . . 11_655 ?
C8 C13 C14 C6 158.7(7) 20_655 . . 11_655 ?
C8 C13 C14 C6 147.9(7) . . . 11_655 ?
C12 C13 C14 C6 -33.0(7) . . . 11_655 ?
C12 C13 C14 C6 -22.2(7) 20_655 . . 11_655 ?
C14 C13 C14 C6 63.9(7) 20_655 . . 11_655 ?
C15 C13 C14 C6 159(2) 16_556 . . 11_655 ?
C13 C13 C14 C15 -88.8 20_655 . . . ?
C7 C13 C14 C15 149(4) 16_556 . . . ?
C7 C13 C14 C15 -143(4) 11_655 . . . ?
C6 C13 C14 C15 -167.1(4) 16_556 . . . ?
C6 C13 C14 C15 -152.7(7) 11_655 . . . ?
C8 C13 C14 C15 6.0 20_655 . . . ?
C8 C13 C14 C15 -4.9 . . . . ?
C12 C13 C14 C15 174.3 . . . . ?
C12 C13 C14 C15 -174.9 20_655 . . . ?
C14 C13 C14 C15 -88.8 20_655 . . . ?
C15 C13 C14 C15 6.5(16) 16_556 . . . ?
C13 C13 C14 C14 -88.1 20_655 . . 16_556 ?
C7 C13 C14 C14 150(4) 16_556 . . 16_556 ?
C7 C13 C14 C14 -143(4) 11_655 . . 16_556 ?
C6 C13 C14 C14 -166.4(4) 16_556 . . 16_556 ?
C6 C13 C14 C14 -152.0(7) 11_655 . . 16_556 ?
C8 C13 C14 C14 6.7 20_655 . . 16_556 ?
C8 C13 C14 C14 -4.2 . . . 16_556 ?
C12 C13 C14 C14 175.0 . . . 16_556 ?
C12 C13 C14 C14 -174.2 20_655 . . 16_556 ?
C14 C13 C14 C14 -88.1 20_655 . . 16_556 ?
C15 C13 C14 C14 7.2(16) 16_556 . . 16_556 ?
C7 C13 C14 C13 -122(4) 16_556 . . 20_655 ?
C7 C13 C14 C13 -54(4) 11_655 . . 20_655 ?
C6 C13 C14 C13 -78.3(4) 16_556 . . 20_655 ?
C6 C13 C14 C13 -63.9(7) 11_655 . . 20_655 ?
C8 C13 C14 C13 94.8 20_655 . . 20_655 ?
C8 C13 C14 C13 83.9 . . . 20_655 ?
C12 C13 C14 C13 -96.9 . . . 20_655 ?
C12 C13 C14 C13 -86.1 20_655 . . 20_655 ?
C14 C13 C14 C13 0.0 20_655 . . 20_655 ?
C15 C13 C14 C13 95.3(16) 16_556 . . 20_655 ?
C13 C13 C14 C15 -53.6 20_655 . . 20_655 ?
C7 C13 C14 C15 -176(4) 16_556 . . 20_655 ?
C7 C13 C14 C15 -108(4) 11_655 . . 20_655 ?
C6 C13 C14 C15 -131.9(4) 16_556 . . 20_655 ?
C6 C13 C14 C15 -117.5(7) 11_655 . . 20_655 ?
C8 C13 C14 C15 41.2 20_655 . . 20_655 ?
C8 C13 C14 C15 30.3 . . . 20_655 ?
C12 C13 C14 C15 -150.5 . . . 20_655 ?
C12 C13 C14 C15 -139.7 20_655 . . 20_655 ?
C14 C13 C14 C15 -53.6 20_655 . . 20_655 ?
C15 C13 C14 C15 41.7(15) 16_556 . . 20_655 ?
C13 C13 C14 C14 -63.7(3) 20_655 . . 11_655 ?
C7 C13 C14 C14 174(4) 16_556 . . 11_655 ?
C7 C13 C14 C14 -118(4) 11_655 . . 11_655 ?
C6 C13 C14 C14 -141.97(6) 16_556 . . 11_655 ?
C6 C13 C14 C14 -127.6(4) 11_655 . . 11_655 ?
C8 C13 C14 C14 31.1(3) 20_655 . . 11_655 ?
C8 C13 C14 C14 20.3(3) . . . 11_655 ?
C12 C13 C14 C14 -160.6(3) . . . 11_655 ?
C12 C13 C14 C14 -149.8(3) 20_655 . . 11_655 ?
C14 C13 C14 C14 -63.7(3) 20_655 . . 11_655 ?
C15 C13 C14 C14 31.6(19) 16_556 . . 11_655 ?
C6 C6 C15 C14 93.9(13) 20_655 . . 16_556 ?
C14 C6 C15 C14 73(2) 11_655 . . 16_556 ?
C13 C6 C15 C14 2.1(11) 16_556 . . 16_556 ?
C13 C6 C15 C14 11.7(12) 11_655 . . 16_556 ?
C15 C6 C15 C14 93.9(13) 20_655 . . 16_556 ?
C5 C6 C15 C14 -170.2(13) . . . 16_556 ?
C7 C6 C15 C14 -2.4(13) . . . 16_556 ?
C7 C6 C15 C14 5.2(13) 20_655 . . 16_556 ?
C12 C6 C15 C14 -15.9(9) 16_556 . . 16_556 ?
C12 C6 C15 C14 -5.3(10) 11_655 . . 16_556 ?
C6 C6 C15 C15 0.0 20_655 . . 20_655 ?
C14 C6 C15 C15 -93.9(13) 16_556 . . 20_655 ?
C14 C6 C15 C15 -20.9(8) 11_655 . . 20_655 ?
C13 C6 C15 C15 -91.8(2) 16_556 . . 20_655 ?
C13 C6 C15 C15 -82.21(14) 11_655 . . 20_655 ?
C5 C6 C15 C15 95.8 . . . 20_655 ?
C7 C6 C15 C15 -96.3 . . . 20_655 ?
C7 C6 C15 C15 -88.8 20_655 . . 20_655 ?
C12 C6 C15 C15 -109.8(4) 16_556 . . 20_655 ?
C12 C6 C15 C15 -99.3(4) 11_655 . . 20_655 ?
C6 C6 C15 C14 20.9(8) 20_655 . . 11_655 ?
C14 C6 C15 C14 -73(2) 16_556 . . 11_655 ?
C13 C6 C15 C14 -71.0(11) 16_556 . . 11_655 ?
C13 C6 C15 C14 -61.3(10) 11_655 . . 11_655 ?
C15 C6 C15 C14 20.9(8) 20_655 . . 11_655 ?
C5 C6 C15 C14 116.7(8) . . . 11_655 ?
C7 C6 C15 C14 -75.5(8) . . . 11_655 ?
C7 C6 C15 C14 -67.9(8) 20_655 . . 11_655 ?
C12 C6 C15 C14 -88.9(13) 16_556 . . 11_655 ?
C12 C6 C15 C14 -78.4(12) 11_655 . . 11_655 ?
C6 C6 C15 C15 69.3 20_655 . . 16_556 ?
C14 C6 C15 C15 -24.6(13) 16_556 . . 16_556 ?
C14 C6 C15 C15 48.5(8) 11_655 . . 16_556 ?
C13 C6 C15 C15 -22.5(2) 16_556 . . 16_556 ?
C13 C6 C15 C15 -12.89(14) 11_655 . . 16_556 ?
C15 C6 C15 C15 69.3 20_655 . . 16_556 ?
C5 C6 C15 C15 165.2 . . . 16_556 ?
C7 C6 C15 C15 -27.0 . . . 16_556 ?
C7 C6 C15 C15 -19.5 20_655 . . 16_556 ?
C12 C6 C15 C15 -40.5(4) 16_556 . . 16_556 ?
C12 C6 C15 C15 -29.9(4) 11_655 . . 16_556 ?
C6 C6 C15 C14 74.7 20_655 . . . ?
C14 C6 C15 C14 -19.2(13) 16_556 . . . ?
C14 C6 C15 C14 53.8(8) 11_655 . . . ?
C13 C6 C15 C14 -17.1(2) 16_556 . . . ?
C13 C6 C15 C14 -7.50(14) 11_655 . . . ?
C15 C6 C15 C14 74.7 20_655 . . . ?
C5 C6 C15 C14 170.6 . . . . ?
C7 C6 C15 C14 -21.6 . . . . ?
C7 C6 C15 C14 -14.1 20_655 . . . ?
C12 C6 C15 C14 -35.1(4) 16_556 . . . ?
C12 C6 C15 C14 -24.5(4) 11_655 . . . ?
C14 C6 C15 C6 -93.9(13) 16_556 . . 20_655 ?
C14 C6 C15 C6 -20.9(8) 11_655 . . 20_655 ?
C13 C6 C15 C6 -91.8(2) 16_556 . . 20_655 ?
C13 C6 C15 C6 -82.21(14) 11_655 . . 20_655 ?
C15 C6 C15 C6 0.0 20_655 . . 20_655 ?
C5 C6 C15 C6 95.9 . . . 20_655 ?
C7 C6 C15 C6 -96.3 . . . 20_655 ?
C7 C6 C15 C6 -88.8 20_655 . . 20_655 ?
C12 C6 C15 C6 -109.8(4) 16_556 . . 20_655 ?
C12 C6 C15 C6 -99.3(4) 11_655 . . 20_655 ?
C6 C6 C15 C15 29.2(4) 20_655 . . 11_655 ?
C14 C6 C15 C15 -64.7(17) 16_556 . . 11_655 ?
C14 C6 C15 C15 8.4(4) 11_655 . . 11_655 ?
C13 C6 C15 C15 -62.6(7) 16_556 . . 11_655 ?
C13 C6 C15 C15 -53.0(5) 11_655 . . 11_655 ?
C15 C6 C15 C15 29.2(4) 20_655 . . 11_655 ?
C5 C6 C15 C15 125.1(4) . . . 11_655 ?
C7 C6 C15 C15 -67.1(4) . . . 11_655 ?
C7 C6 C15 C15 -59.5(4) 20_655 . . 11_655 ?
C12 C6 C15 C15 -80.5(9) 16_556 . . 11_655 ?
C12 C6 C15 C15 -70.0(8) 11_655 . . 11_655 ?
C6 C6 C15 C14 48.0 20_655 . . 20_655 ?
C14 C6 C15 C14 -46.0(13) 16_556 . . 20_655 ?
C14 C6 C15 C14 27.1(8) 11_655 . . 20_655 ?
C13 C6 C15 C14 -43.9(2) 16_556 . . 20_655 ?
C13 C6 C15 C14 -34.25(14) 11_655 . . 20_655 ?
C15 C6 C15 C14 48.0 20_655 . . 20_655 ?
C5 C6 C15 C14 143.8 . . . 20_655 ?
C7 C6 C15 C14 -48.4 . . . 20_655 ?
C7 C6 C15 C14 -40.8 20_655 . . 20_655 ?
C12 C6 C15 C14 -61.8(4) 16_556 . . 20_655 ?
C12 C6 C15 C14 -51.3(4) 11_655 . . 20_655 ?
C6 C6 C15 C13 91.8(2) 20_655 . . 16_556 ?
C14 C6 C15 C13 -2.1(11) 16_556 . . 16_556 ?
C14 C6 C15 C13 71.0(11) 11_655 . . 16_556 ?
C13 C6 C15 C13 9.62(10) 11_655 . . 16_556 ?
C15 C6 C15 C13 91.8(2) 20_655 . . 16_556 ?
C5 C6 C15 C13 -172.3(2) . . . 16_556 ?
C7 C6 C15 C13 -4.5(2) . . . 16_556 ?
C7 C6 C15 C13 3.1(2) 20_655 . . 16_556 ?
C12 C6 C15 C13 -17.9(2) 16_556 . . 16_556 ?
C12 C6 C15 C13 -7.42(12) 11_655 . . 16_556 ?
C6 C6 C15 C13 82.21(15) 20_655 . . 11_655 ?
C14 C6 C15 C13 -11.7(12) 16_556 . . 11_655 ?
C14 C6 C15 C13 61.3(10) 11_655 . . 11_655 ?
C13 C6 C15 C13 -9.62(10) 16_556 . . 11_655 ?
C15 C6 C15 C13 82.21(14) 20_655 . . 11_655 ?
C5 C6 C15 C13 178.06(13) . . . 11_655 ?
C7 C6 C15 C13 -14.13(13) . . . 11_655 ?
C7 C6 C15 C13 -6.56(13) 20_655 . . 11_655 ?
C12 C6 C15 C13 -27.6(3) 16_556 . . 11_655 ?
C12 C6 C15 C13 -17.0(2) 11_655 . . 11_655 ?
C15 C14 C15 C14 180.0 16_556 . . 16_556 ?
C14 C14 C15 C14 -79.4 20_655 . . 16_556 ?
C15 C14 C15 C14 -102.8(5) 11_655 . . 16_556 ?
C6 C14 C15 C14 -88(2) 16_556 . . 16_556 ?
C6 C14 C15 C14 -83.1(11) 11_655 . . 16_556 ?
C13 C14 C15 C14 2.1 . . . 16_556 ?
C13 C14 C15 C14 -7.4 20_655 . . 16_556 ?
C15 C14 C15 C14 -79.4 20_655 . . 16_556 ?
C14 C14 C15 C14 -48.1(3) 11_655 . . 16_556 ?
C15 C14 C15 C15 -100.6 16_556 . . 20_655 ?
C14 C14 C15 C15 0.0 20_655 . . 20_655 ?
C15 C14 C15 C15 -23.4(5) 11_655 . . 20_655 ?
C6 C14 C15 C15 -8(2) 16_556 . . 20_655 ?
C6 C14 C15 C15 -3.7(11) 11_655 . . 20_655 ?
C13 C14 C15 C15 81.6 . . . 20_655 ?
C14 C14 C15 C15 79.4 16_556 . . 20_655 ?
C13 C14 C15 C15 72.0 20_655 . . 20_655 ?
C14 C14 C15 C15 31.3(4) 11_655 . . 20_655 ?
C15 C14 C15 C14 -131.9(4) 16_556 . . 11_655 ?
C14 C14 C15 C14 -31.3(3) 20_655 . . 11_655 ?
C15 C14 C15 C14 -54.70(14) 11_655 . . 11_655 ?
C6 C14 C15 C14 -40(2) 16_556 . . 11_655 ?
C6 C14 C15 C14 -35.0(7) 11_655 . . 11_655 ?
C13 C14 C15 C14 50.2(4) . . . 11_655 ?
C14 C14 C15 C14 48.1(4) 16_556 . . 11_655 ?
C13 C14 C15 C14 40.7(4) 20_655 . . 11_655 ?
C15 C14 C15 C14 -31.3(4) 20_655 . . 11_655 ?
C14 C14 C15 C15 100.6 20_655 . . 16_556 ?
C15 C14 C15 C15 77.2(5) 11_655 . . 16_556 ?
C6 C14 C15 C15 92(2) 16_556 . . 16_556 ?
C6 C14 C15 C15 96.9(11) 11_655 . . 16_556 ?
C13 C14 C15 C15 -177.9 . . . 16_556 ?
C14 C14 C15 C15 180.0 16_556 . . 16_556 ?
C13 C14 C15 C15 172.6 20_655 . . 16_556 ?
C15 C14 C15 C15 100.6 20_655 . . 16_556 ?
C14 C14 C15 C15 131.9(4) 11_655 . . 16_556 ?
C15 C14 C15 C6 -170.2 16_556 . . . ?
C14 C14 C15 C6 -69.6 20_655 . . . ?
C15 C14 C15 C6 -93.0(5) 11_655 . . . ?
C6 C14 C15 C6 -78(2) 16_556 . . . ?
C6 C14 C15 C6 -73.3(11) 11_655 . . . ?
C13 C14 C15 C6 12.0 . . . . ?
C14 C14 C15 C6 9.8 16_556 . . . ?
C13 C14 C15 C6 2.4 20_655 . . . ?
C15 C14 C15 C6 -69.6 20_655 . . . ?
C14 C14 C15 C6 -38.3(4) 11_655 . . . ?
C15 C14 C15 C6 -159.7 16_556 . . 20_655 ?
C14 C14 C15 C6 -59.1 20_655 . . 20_655 ?
C15 C14 C15 C6 -82.5(5) 11_655 . . 20_655 ?
C6 C14 C15 C6 -67(2) 16_556 . . 20_655 ?
C6 C14 C15 C6 -62.7(11) 11_655 . . 20_655 ?
C13 C14 C15 C6 22.5 . . . 20_655 ?
C14 C14 C15 C6 20.3 16_556 . . 20_655 ?
C13 C14 C15 C6 12.9 20_655 . . 20_655 ?
C15 C14 C15 C6 -59.1 20_655 . . 20_655 ?
C14 C14 C15 C6 -27.7(4) 11_655 . . 20_655 ?
C15 C14 C15 C15 -77.2(5) 16_556 . . 11_655 ?
C14 C14 C15 C15 23.4(5) 20_655 . . 11_655 ?
C6 C14 C15 C15 15.1(19) 16_556 . . 11_655 ?
C6 C14 C15 C15 19.7(6) 11_655 . . 11_655 ?
C13 C14 C15 C15 104.9(5) . . . 11_655 ?
C14 C14 C15 C15 102.8(5) 16_556 . . 11_655 ?
C13 C14 C15 C15 95.4(5) 20_655 . . 11_655 ?
C15 C14 C15 C15 23.4(5) 20_655 . . 11_655 ?
C14 C14 C15 C15 54.70(13) 11_655 . . 11_655 ?
C15 C14 C15 C14 -100.6 16_556 . . 20_655 ?
C15 C14 C15 C14 -23.4(5) 11_655 . . 20_655 ?
C6 C14 C15 C14 -8(2) 16_556 . . 20_655 ?
C6 C14 C15 C14 -3.7(11) 11_655 . . 20_655 ?
C13 C14 C15 C14 81.6 . . . 20_655 ?
C14 C14 C15 C14 79.4 16_556 . . 20_655 ?
C13 C14 C15 C14 72.0 20_655 . . 20_655 ?
C15 C14 C15 C14 0.0 20_655 . . 20_655 ?
C14 C14 C15 C14 31.3(4) 11_655 . . 20_655 ?
C15 C14 C15 C13 178.6 16_556 . . 16_556 ?
C14 C14 C15 C13 -80.8 20_655 . . 16_556 ?
C15 C14 C15 C13 -104.2(5) 11_655 . . 16_556 ?
C6 C14 C15 C13 -89(2) 16_556 . . 16_556 ?
C6 C14 C15 C13 -84.5(11) 11_655 . . 16_556 ?
C13 C14 C15 C13 0.7 . . . 16_556 ?
C14 C14 C15 C13 -1.4 16_556 . . 16_556 ?
C13 C14 C15 C13 -8.8 20_655 . . 16_556 ?
C15 C14 C15 C13 -80.8 20_655 . . 16_556 ?
C14 C14 C15 C13 -49.5(4) 11_655 . . 16_556 ?
C15 C14 C15 C13 -175.1 16_556 . . 11_655 ?
C14 C14 C15 C13 -74.5 20_655 . . 11_655 ?
C15 C14 C15 C13 -97.9(5) 11_655 . . 11_655 ?
C6 C14 C15 C13 -83(2) 16_556 . . 11_655 ?
C6 C14 C15 C13 -78.2(11) 11_655 . . 11_655 ?
C13 C14 C15 C13 7.1 . . . 11_655 ?
C14 C14 C15 C13 4.9 16_556 . . 11_655 ?
C13 C14 C15 C13 -2.5 20_655 . . 11_655 ?
C15 C14 C15 C13 -74.5 20_655 . . 11_655 ?
C14 C14 C15 C13 -43.2(3) 11_655 . . 11_655 ?
C11 O3 C16 O3 -45(11) . . . 20_655 ?
C11 O3 C16 O3 -33(9) 20_655 . . 20_655 ?

# 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 0.000 0.000 0.000 10 1 ' '
2 -0.020 0.379 -0.004 4331 933 ' '
3 0.000 0.000 0.500 10 1 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        73.91
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.117

_vrf_PLAT084_d                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.56 Report

RESPONSE: We made several attempts to obtain better quality data for
this structure, however, due to  disorder, poor crystal
quality etc. the wR2 Value is high. We are confidant the structural
characterization is valid.
;

# 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 1543094'
_audit_update_record             
;
2017-06-25 deposited with the CCDC.
2017-08-10 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P63/mmc

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

_cell_length_a                   18.2664(5)
_cell_length_b                   18.2664(5)
_cell_length_c                   26.5488(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7671.5(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4225
_cell_measurement_theta_min      4.2900
_cell_measurement_theta_max      58.6260

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2004
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7519
_exptl_absorpt_correction_T_max  0.8797
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            17309
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         4.35
_diffrn_reflns_theta_max         73.86
_reflns_number_total             2848
_reflns_number_gt                1278
_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)+(0.2000P)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         2848
_refine_ls_number_parameters     161
_refine_ls_number_restraints     265
_refine_ls_R_factor_all          0.1928
_refine_ls_R_factor_gt           0.1510
_refine_ls_wR_factor_ref         0.4955
_refine_ls_wR_factor_gt          0.4674
_refine_ls_goodness_of_fit_ref   1.643
_refine_ls_restrained_S_all      1.642
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002

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 0.52493(5) 0.04987(10) 0.45938(5) 0.1739(14) Uani 1 2 d S . .
O1 O 0.5902(7) 0.0252(4) 0.5653(2) 0.226(4) Uani 1 1 d . . .
O2 O 0.6298(5) 0.1086(4) 0.4963(2) 0.175(3) Uani 1 1 d . . .
C1 C 0.6462(8) 0.0878(9) 0.5403(5) 0.167(4) Uani 1 1 d U . .
C2 C 0.7263(7) 0.1431(7) 0.5618(4) 0.168(4) Uani 1 1 d DU . .
C3 C 0.7799(4) 0.2201(4) 0.5407(5) 0.1401(19) Uani 1 2 d SDU . .
H3 H 0.7636 0.2364 0.5116 0.168 Uiso 1 2 calc SR . .
C4 C 0.7477(8) 0.1193(9) 0.6079(5) 0.244(6) Uani 1 1 d DU . .
H4A H 0.7076 0.0681 0.6245 0.293 Uiso 1 1 d R . .
C5 C 0.8273(3) 0.1727(3) 0.6289(4) 0.292(2) Uani 1 2 d SDU . .
C6 C 0.8954(3) 0.1486(3) 0.6630(4) 0.131(9) Uani 0.25 1 d PRDU . .
C7 C 0.9547(3) 0.1248(3) 0.6546(4) 0.221(16) Uani 0.25 1 d PRU . .
C8 C 0.9913(3) 0.1050(3) 0.6956(4) 0.215(16) Uani 0.25 1 d PRU . .
H8A H 1.0327 0.0883 0.6895 0.258 Uiso 0.25 1 d PR . .
C9 C 0.9677(3) 0.1095(3) 0.7441(4) 0.173(10) Uani 0.25 1 d PRU . .
H9A H 0.9918 0.0966 0.7726 0.208 Uiso 0.25 1 d PR . .
C10 C 0.9066(3) 0.1339(3) 0.7500(4) 0.135(7) Uani 0.50 2 d SPRU . .
C11 C 0.8808(3) 0.1392(3) 0.8038(4) 0.130(8) Uani 0.25 1 d PRU . .
H11A H 0.9059 0.1260 0.8316 0.157 Uiso 0.25 1 d PR . .
C12 C 0.8215(3) 0.1631(3) 0.8122(4) 0.168(9) Uani 0.25 1 d PRU . .
C13 C 0.7849(3) 0.1829(3) 0.7712(4) 0.237(16) Uani 0.25 1 d PRU . .
H13A H 0.7435 0.1995 0.7774 0.285 Uiso 0.25 1 d PR . .
C14 C 0.8085(3) 0.1784(3) 0.7227(4) 0.175(11) Uani 0.25 1 d PRU . .
H14A H 0.7832 0.1919 0.6952 0.210 Uiso 0.25 1 d PR . .
C15 C 0.8696(3) 0.1540(3) 0.7127(4) 0.114(7) Uani 0.25 1 d PRU . .
O1W O 0.5659(4) 0.1318(8) 0.3967(5) 0.283(8) Uani 1 2 d S . .
O3 O 0.9988(15) 0.140(2) 0.6043(14) 0.227(13) Uani 0.25 1 d PDU . .
C16 C 1.079(2) 0.158(5) 0.606(4) 0.2708(17) Uani 0.25 2 d SPDU . 1
C17 C 1.1225(14) 0.245(3) 0.577(3) 0.1753(17) Uani 0.25 2 d SPDU A 1
C16' C 1.068(2) 0.137(5) 0.592(3) 0.272(2) Uani 0.25 2 d SPDU . 2
C17' C 1.1037(17) 0.207(3) 0.5514(18) 0.149(2) Uani 0.25 2 d SPDU B 2


_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 1.930(7) 20_655 ?
Cu1 O2 1.930(7) . ?
Cu1 O1 1.962(9) 13_656 ?
Cu1 O1 1.962(9) 8_556 ?
Cu1 O1W 2.110(11) . ?
Cu1 Cu1 2.672(3) 13_656 ?
O1 C1 1.275(14) . ?
O1 Cu1 1.962(9) 13_656 ?
O2 C1 1.310(13) . ?
C1 C2 1.417(15) . ?
C2 C3 1.369(10) . ?
C2 C4 1.417(12) . ?
C3 C2 1.369(10) 19_665 ?
C4 C5 1.399(12) . ?
C5 C4 1.399(13) 19_665 ?
C5 C12 1.57(2) 10_666 ?
C5 C12 1.57(2) 16_557 ?
C5 C6 1.7600 . ?
C5 C6 1.7600 19_665 ?
C6 C6 0.8037 19_665 ?
C6 C11 0.91(2) 16_557 ?
C6 C11 1.061(18) 10_666 ?
C6 C7 1.3745 . ?
C6 C15 1.4197 . ?
C6 C15 1.5366 19_665 ?
C6 C12 1.567(9) 10_666 ?
C6 C12 1.638(9) 16_557 ?
C6 C7 1.7482 19_665 ?
C7 C8 1.4151 . ?
C7 C7 1.4520 19_665 ?
C7 O3 1.51(3) . ?
C7 C6 1.7482 19_665 ?
C7 C11 1.862(13) 16_557 ?
C7 C11 2.000(12) 10_666 ?
C8 C9 1.3746 . ?
C8 C9 1.67(2) 16_557 ?
C8 C8 1.7585 19_665 ?
C9 C9 0.31(2) 16_557 ?
C9 C10 1.4033 . ?
C9 C9 1.4105 19_665 ?
C9 C9 1.444(5) 10_666 ?
C9 C8 1.67(2) 16_557 ?
C9 C10 1.7359 19_665 ?
C10 C10 0.7401 19_665 ?
C10 C15 1.3490 . ?
C10 C15 1.349(16) 16_557 ?
C10 C9 1.403(2) 16_557 ?
C10 C15 1.4622 19_665 ?
C10 C15 1.462(14) 10_666 ?
C10 C11 1.52(2) 16_557 ?
C10 C11 1.5228 . ?
C10 C11 1.609(19) 10_666 ?
C10 C11 1.6094 19_665 ?
C10 C9 1.7359 19_665 ?
C11 C11 0.3666 19_665 ?
C11 C15 0.601(16) 16_557 ?
C11 C15 0.720(13) 10_666 ?
C11 C6 0.91(2) 16_557 ?
C11 C6 1.061(18) 10_666 ?
C11 C12 1.3364 19_665 ?
C11 C12 1.3745 . ?
C11 C10 1.6094 19_665 ?
C11 C7 1.862(13) 16_557 ?
C11 C14 1.900(8) 10_666 ?
C11 C14 1.923(8) 16_557 ?
C12 C12 0.2817 19_665 ?
C12 C14 1.030(19) 16_557 ?
C12 C14 1.062(19) 10_666 ?
C12 C15 1.124(13) 10_666 ?
C12 C15 1.177(12) 16_557 ?
C12 C11 1.3364 19_665 ?
C12 C13 1.4152 . ?
C12 C13 1.4725 19_665 ?
C12 C6 1.567(9) 10_666 ?
C12 C5 1.57(2) 16_557 ?
C12 C6 1.638(9) 16_557 ?
C13 C14 0.503(7) 16_557 ?
C13 C13 0.5882 19_665 ?
C13 C14 0.628(6) 10_666 ?
C13 C13 1.13(2) 16_557 ?
C13 C13 1.272(19) 10_666 ?
C13 C14 1.3743 . ?
C13 C14 1.4248 19_665 ?
C13 C12 1.4725 19_665 ?
C13 C15 1.849(5) 10_666 ?
C13 C15 1.917(5) 16_557 ?
C14 C14 0.2402 19_665 ?
C14 C13 0.503(7) 16_557 ?
C14 C13 0.628(6) 10_666 ?
C14 C12 1.030(19) 16_557 ?
C14 C12 1.062(19) 10_666 ?
C14 C15 1.3828 19_665 ?
C14 C15 1.4197 . ?
C14 C13 1.4248 19_665 ?
C14 C14 1.45(2) 16_557 ?
C14 C14 1.47(2) 10_666 ?
C14 C11 1.900(8) 10_666 ?
C15 C15 0.4300 19_665 ?
C15 C11 0.601(16) 16_557 ?
C15 C11 0.720(13) 10_666 ?
C15 C12 1.124(13) 10_666 ?
C15 C12 1.177(12) 16_557 ?
C15 C14 1.3828 19_665 ?
C15 C10 1.4622 19_665 ?
C15 C6 1.5366 19_665 ?
C15 C13 1.849(5) 10_666 ?
O3 C16 1.335(17) . ?
O3 C16' 1.342(18) . ?
C16 O3 1.335(17) 20_755 ?
C16 C17 1.56(2) . ?
C16' O3 1.342(17) 20_755 ?
C16' C17' 1.56(2) . ?

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 91.2(4) 20_655 . ?
O2 Cu1 O1 86.9(4) 20_655 13_656 ?
O2 Cu1 O1 167.8(3) . 13_656 ?
O2 Cu1 O1 167.8(3) 20_655 8_556 ?
O2 Cu1 O1 86.9(4) . 8_556 ?
O1 Cu1 O1 92.5(6) 13_656 8_556 ?
O2 Cu1 O1W 96.0(3) 20_655 . ?
O2 Cu1 O1W 96.0(3) . . ?
O1 Cu1 O1W 96.2(4) 13_656 . ?
O1 Cu1 O1W 96.2(4) 8_556 . ?
O2 Cu1 Cu1 82.80(18) 20_655 13_656 ?
O2 Cu1 Cu1 82.80(18) . 13_656 ?
O1 Cu1 Cu1 85.0(2) 13_656 13_656 ?
O1 Cu1 Cu1 85.0(2) 8_556 13_656 ?
O1W Cu1 Cu1 178.3(4) . 13_656 ?
C1 O1 Cu1 123.6(8) . 13_656 ?
C1 O2 Cu1 126.8(8) . . ?
O1 C1 O2 121.8(12) . . ?
O1 C1 C2 120.6(12) . . ?
O2 C1 C2 117.2(12) . . ?
C3 C2 C4 120.2(11) . . ?
C3 C2 C1 121.3(10) . . ?
C4 C2 C1 118.3(11) . . ?
C2 C3 C2 121.2(13) 19_665 . ?
C5 C4 C2 118.7(11) . . ?
C4 C5 C4 120.4(13) 19_665 . ?
C4 C5 C12 109.2(7) 19_665 10_666 ?
C4 C5 C12 119.0(7) . 10_666 ?
C4 C5 C12 119.0(7) 19_665 16_557 ?
C4 C5 C12 109.2(6) . 16_557 ?
C12 C5 C12 10.30(14) 10_666 16_557 ?
C4 C5 C6 104.6(7) 19_665 . ?
C4 C5 C6 130.5(7) . . ?
C12 C5 C6 55.8 10_666 . ?
C12 C5 C6 58.6 16_557 . ?
C4 C5 C6 130.5(7) 19_665 19_665 ?
C4 C5 C6 104.6(7) . 19_665 ?
C12 C5 C6 58.6 10_666 19_665 ?
C12 C5 C6 55.8 16_557 19_665 ?
C6 C5 C6 26.4 . 19_665 ?
C6 C6 C11 76.1(3) 19_665 16_557 ?
C6 C6 C11 56.5(6) 19_665 10_666 ?
C11 C6 C11 19.6(3) 16_557 10_666 ?
C6 C6 C7 103.6 19_665 . ?
C11 C6 C7 107.39(18) 16_557 . ?
C11 C6 C7 109.77(15) 10_666 . ?
C6 C6 C15 82.4 19_665 . ?
C11 C6 C15 16.2 16_557 . ?
C11 C6 C15 29.5(5) 10_666 . ?
C7 C6 C15 120.9 . . ?
C6 C6 C15 66.3 19_665 19_665 ?
C11 C6 C15 17.4(3) 16_557 19_665 ?
C11 C6 C15 16.5(3) 10_666 19_665 ?
C7 C6 C15 122.7 . 19_665 ?
C15 C6 C15 16.1 . 19_665 ?
C6 C6 C12 80.41(6) 19_665 10_666 ?
C11 C6 C12 58.3(5) 16_557 10_666 ?
C11 C6 C12 59.4(6) 10_666 10_666 ?
C7 C6 C12 164.2(7) . 10_666 ?
C15 C6 C12 43.9(7) . 10_666 ?
C15 C6 C12 44.6(6) 19_665 10_666 ?
C6 C6 C12 70.65(11) 19_665 16_557 ?
C11 C6 C12 57.1(5) 16_557 16_557 ?
C11 C6 C12 54.4(4) 10_666 16_557 ?
C7 C6 C12 164.0(6) . 16_557 ?
C15 C6 C12 44.6(7) . 16_557 ?
C15 C6 C12 41.3(6) 19_665 16_557 ?
C12 C6 C12 9.8 10_666 16_557 ?
C6 C6 C7 49.8 19_665 19_665 ?
C11 C6 C7 92.05(13) 16_557 19_665 ?
C11 C6 C7 78.9(3) 10_666 19_665 ?
C7 C6 C7 53.8 . 19_665 ?
C15 C6 C7 107.1 . 19_665 ?
C15 C6 C7 95.3 19_665 19_665 ?
C12 C6 C7 128.19(13) 10_666 19_665 ?
C12 C6 C7 118.73(6) 16_557 19_665 ?
C6 C6 C5 76.8 19_665 . ?
C11 C6 C5 111.6(2) 16_557 . ?
C11 C6 C5 103.7(4) 10_666 . ?
C7 C6 C5 139.7 . . ?
C15 C6 C5 99.2 . . ?
C15 C6 C5 94.8 19_665 . ?
C12 C6 C5 55.9(7) 10_666 . ?
C12 C6 C5 54.9(7) 16_557 . ?
C7 C6 C5 114.2 19_665 . ?
C6 C7 C8 120.3 . . ?
C6 C7 C7 76.4 . 19_665 ?
C8 C7 C7 96.2 . 19_665 ?
C6 C7 O3 121.1(12) . . ?
C8 C7 O3 116.8(11) . . ?
C7 C7 O3 111.0(12) 19_665 . ?
C6 C7 C6 26.5 . 19_665 ?
C8 C7 C6 116.5 . 19_665 ?
C7 C7 C6 49.8 19_665 19_665 ?
O3 C7 C6 124.8(11) . 19_665 ?
C6 C7 C11 27.8(5) . 16_557 ?
C8 C7 C11 92.8(5) . 16_557 ?
C7 C7 C11 73.06(12) 19_665 16_557 ?
O3 C7 C11 148.7(13) . 16_557 ?
C6 C7 C11 34.0(4) 19_665 16_557 ?
C6 C7 C11 29.9(4) . 10_666 ?
C8 C7 C11 93.7(5) . 10_666 ?
C7 C7 C11 62.96(17) 19_665 10_666 ?
O3 C7 C11 149.4(13) . 10_666 ?
C6 C7 C11 27.1(5) 19_665 10_666 ?
C11 C7 C11 10.10(5) 16_557 10_666 ?
C9 C8 C7 120.3 . . ?
C9 C8 C9 3.7(2) . 16_557 ?
C7 C8 C9 123.9(2) . 16_557 ?
C9 C8 C8 82.7 . 19_665 ?
C7 C8 C8 83.8 . 19_665 ?
C9 C8 C8 84.02(8) 16_557 19_665 ?
C9 C9 C8 159.7 16_557 . ?
C9 C9 C10 83.6 16_557 . ?
C8 C9 C10 116.5 . . ?
C9 C9 C9 90.0 16_557 19_665 ?
C8 C9 C9 97.3 . 19_665 ?
C10 C9 C9 76.2 . 19_665 ?
C9 C9 C9 77.6(8) 16_557 10_666 ?
C8 C9 C9 109.0(8) . 10_666 ?
C10 C9 C9 75.1 . 10_666 ?
C9 C9 C9 12.4(8) 19_665 10_666 ?
C9 C9 C8 16.6(2) 16_557 16_557 ?
C8 C9 C8 143.1(2) . 16_557 ?
C10 C9 C8 100.1(2) . 16_557 ?
C9 C9 C8 95.98(8) 19_665 16_557 ?
C9 C9 C8 84.0(9) 10_666 16_557 ?
C9 C9 C10 84.9 16_557 19_665 ?
C8 C9 C10 114.5 . 19_665 ?
C10 C9 C10 24.5 . 19_665 ?
C9 C9 C10 51.7 19_665 19_665 ?
C9 C9 C10 51.38(5) 10_666 19_665 ?
C8 C9 C10 100.7(2) 16_557 19_665 ?
C10 C10 C15 83.4 19_665 . ?
C10 C10 C15 83.40(8) 19_665 16_557 ?
C15 C10 C15 94.6(6) . 16_557 ?
C10 C10 C9 103.8 19_665 . ?
C15 C10 C9 126.2 . . ?
C15 C10 C9 138.9(6) 16_557 . ?
C10 C10 C9 103.8 19_665 16_557 ?
C15 C10 C9 138.9(9) . 16_557 ?
C15 C10 C9 126.2(15) 16_557 16_557 ?
C9 C10 C9 12.7(9) . 16_557 ?
C10 C10 C15 66.4 19_665 19_665 ?
C15 C10 C15 17.0 . 19_665 ?
C15 C10 C15 92.3(6) 16_557 19_665 ?
C9 C10 C15 128.0 . 19_665 ?
C9 C10 C15 140.0(8) 16_557 19_665 ?
C10 C10 C15 66.4(2) 19_665 10_666 ?
C15 C10 C15 92.3(6) . 10_666 ?
C15 C10 C15 16.98(17) 16_557 10_666 ?
C9 C10 C15 140.0(5) . 10_666 ?
C9 C10 C15 128.0(14) 16_557 10_666 ?
C15 C10 C15 85.3(6) 19_665 10_666 ?
C10 C10 C11 82.95(9) 19_665 16_557 ?
C15 C10 C11 23.2(3) . 16_557 ?
C15 C10 C11 117.4(3) 16_557 16_557 ?
C9 C10 C11 103.7(3) . 16_557 ?
C9 C10 C11 116.4(11) 16_557 16_557 ?
C15 C10 C11 27.8(3) 19_665 16_557 ?
C15 C10 C11 112.8(3) 10_666 16_557 ?
C10 C10 C11 83.0 19_665 . ?
C15 C10 C11 117.4 . . ?
C15 C10 C11 23.2(6) 16_557 . ?
C9 C10 C11 116.4 . . ?
C9 C10 C11 103.7(9) 16_557 . ?
C15 C10 C11 112.8 19_665 . ?
C15 C10 C11 27.8(6) 10_666 . ?
C11 C10 C11 139.6(3) 16_557 . ?
C10 C10 C11 69.9(2) 19_665 10_666 ?
C15 C10 C11 26.35(11) . 10_666 ?
C15 C10 C11 114.1(3) 16_557 10_666 ?
C9 C10 C11 106.2(3) . 10_666 ?
C9 C10 C11 118.4(11) 16_557 10_666 ?
C15 C10 C11 21.9(3) 19_665 10_666 ?
C15 C10 C11 106.0(3) 10_666 10_666 ?
C11 C10 C11 13.07(15) 16_557 10_666 ?
C11 C10 C11 133.8(3) . 10_666 ?
C10 C10 C11 69.9 19_665 19_665 ?
C15 C10 C11 114.1 . 19_665 ?
C15 C10 C11 26.3(5) 16_557 19_665 ?
C9 C10 C11 118.4 . 19_665 ?
C9 C10 C11 106.2(8) 16_557 19_665 ?
C15 C10 C11 106.0 19_665 19_665 ?
C15 C10 C11 21.9(6) 10_666 19_665 ?
C11 C10 C11 133.8(3) 16_557 19_665 ?
C11 C10 C11 13.1 . 19_665 ?
C11 C10 C11 125.2(4) 10_666 19_665 ?
C10 C10 C9 51.7 19_665 19_665 ?
C15 C10 C9 112.6 . 19_665 ?
C15 C10 C9 121.1(3) 16_557 19_665 ?
C9 C10 C9 52.1 . 19_665 ?
C9 C10 C9 53.52(17) 16_557 19_665 ?
C15 C10 C9 99.9 19_665 19_665 ?
C15 C10 C9 107.09(10) 10_666 19_665 ?
C11 C10 C9 95.27(14) 16_557 19_665 ?
C11 C10 C9 105.1 . 19_665 ?
C11 C10 C9 86.9 10_666 19_665 ?
C11 C10 C9 96.0 19_665 19_665 ?
C11 C11 C15 93.02(9) 19_665 16_557 ?
C11 C11 C15 56.4(7) 19_665 10_666 ?
C15 C11 C15 36.6(8) 16_557 10_666 ?
C11 C11 C6 103.9(3) 19_665 16_557 ?
C15 C11 C6 138.8(13) 16_557 16_557 ?
C15 C11 C6 140.4(16) 10_666 16_557 ?
C11 C11 C6 56.5(6) 19_665 10_666 ?
C15 C11 C6 133.3(7) 16_557 10_666 ?
C15 C11 C6 104.1(7) 10_666 10_666 ?
C6 C11 C6 47.4(10) 16_557 10_666 ?
C11 C11 C12 88.2 19_665 19_665 ?
C15 C11 C12 56.7(14) 16_557 19_665 ?
C15 C11 C12 61.5(9) 10_666 19_665 ?
C6 C11 C12 86.21(14) 16_557 19_665 ?
C6 C11 C12 85.36(11) 10_666 19_665 ?
C11 C11 C12 76.4 19_665 . ?
C15 C11 C12 58.4(13) 16_557 . ?
C15 C11 C12 54.7(11) 10_666 . ?
C6 C11 C12 89.1(2) 16_557 . ?
C6 C11 C12 78.9 10_666 . ?
C12 C11 C12 11.8 19_665 . ?
C11 C11 C10 97.0 19_665 . ?
C15 C11 C10 62.0(14) 16_557 . ?
C15 C11 C10 71.4(13) 10_666 . ?
C6 C11 C10 148.1(3) 16_557 . ?
C6 C11 C10 145.3(5) 10_666 . ?
C12 C11 C10 118.6 19_665 . ?
C12 C11 C10 119.4 . . ?
C11 C11 C10 69.9 19_665 19_665 ?
C15 C11 C10 65.2(13) 16_557 19_665 ?
C15 C11 C10 56.2(11) 10_666 19_665 ?
C6 C11 C10 156.0 16_557 19_665 ?
C6 C11 C10 121.6(6) 10_666 19_665 ?
C12 C11 C10 116.0 19_665 19_665 ?
C12 C11 C10 110.8 . 19_665 ?
C10 C11 C10 27.2 . 19_665 ?
C11 C11 C7 106.94(12) 19_665 16_557 ?
C15 C11 C7 158.3(8) 16_557 16_557 ?
C15 C11 C7 161.7 10_666 16_557 ?
C6 C11 C7 44.8(3) 16_557 16_557 ?
C6 C11 C7 67.1(8) 10_666 16_557 ?
C12 C11 C7 130.5(5) 19_665 16_557 ?
C12 C11 C7 133.8(5) . 16_557 ?
C10 C11 C7 106.2(5) . 16_557 ?
C10 C11 C7 113.4(5) 19_665 16_557 ?
C11 C11 C14 88.1 19_665 10_666 ?
C15 C11 C14 25.6(8) 16_557 10_666 ?
C15 C11 C14 39.42(6) 10_666 10_666 ?
C6 C11 C14 116.7(7) 16_557 10_666 ?
C6 C11 C14 111.1(4) 10_666 10_666 ?
C12 C11 C14 31.4(6) 19_665 10_666 ?
C12 C11 C14 33.2(6) . 10_666 ?
C10 C11 C14 87.5(6) . 10_666 ?
C10 C11 C14 86.7(6) 19_665 10_666 ?
C7 C11 C14 157.8(7) 16_557 10_666 ?
C11 C11 C14 80.9 19_665 16_557 ?
C15 C11 C14 27.8(7) 16_557 16_557 ?
C15 C11 C14 33.66(8) 10_666 16_557 ?
C6 C11 C14 118.2(7) 16_557 16_557 ?
C6 C11 C14 106.7(3) 10_666 16_557 ?
C12 C11 C14 32.0(6) 19_665 16_557 ?
C12 C11 C14 31.1(6) . 16_557 ?
C10 C11 C14 88.4(6) . 16_557 ?
C10 C11 C14 84.3(5) 19_665 16_557 ?
C7 C11 C14 162.1(9) 16_557 16_557 ?
C14 C11 C14 7.2 10_666 16_557 ?
C12 C12 C14 88.8 19_665 16_557 ?
C12 C12 C14 75.8(3) 19_665 10_666 ?
C14 C12 C14 13.1(2) 16_557 10_666 ?
C12 C12 C15 93.78(5) 19_665 10_666 ?
C14 C12 C15 79.7(14) 16_557 10_666 ?
C14 C12 C15 80.9(14) 10_666 10_666 ?
C12 C12 C15 72.40(19) 19_665 16_557 ?
C14 C12 C15 79.8(13) 16_557 16_557 ?
C14 C12 C15 76.1(12) 10_666 16_557 ?
C15 C12 C15 21.4(2) 10_666 16_557 ?
C12 C12 C11 91.8 19_665 19_665 ?
C14 C12 C11 106.2(5) 16_557 19_665 ?
C14 C12 C11 106.1(5) 10_666 19_665 ?
C15 C12 C11 26.5(9) 10_666 19_665 ?
C15 C12 C11 32.5(6) 16_557 19_665 ?
C12 C12 C11 76.4 19_665 . ?
C14 C12 C11 105.4(5) 16_557 . ?
C14 C12 C11 101.8(4) 10_666 . ?
C15 C12 C11 31.5(7) 10_666 . ?
C15 C12 C11 25.8(8) 16_557 . ?
C11 C12 C11 15.5 19_665 . ?
C12 C12 C13 96.2 19_665 . ?
C14 C12 C13 15.4(4) 16_557 . ?
C14 C12 C13 24.47(8) 10_666 . ?
C15 C12 C13 92.8(9) 10_666 . ?
C15 C12 C13 94.9(9) 16_557 . ?
C11 C12 C13 119.3 19_665 . ?
C11 C12 C13 120.3 . . ?
C12 C12 C13 72.8 19_665 19_665 ?
C14 C12 C13 20.9(3) 16_557 19_665 ?
C14 C12 C13 13.4(5) 10_666 19_665 ?
C15 C12 C13 94.2(9) 10_666 19_665 ?
C15 C12 C13 87.8(7) 16_557 19_665 ?
C11 C12 C13 118.8 19_665 19_665 ?
C11 C12 C13 113.0 . 19_665 ?
C13 C12 C13 23.4 . 19_665 ?
C12 C12 C6 99.59(7) 19_665 10_666 ?
C14 C12 C6 140.2(12) 16_557 10_666 ?
C14 C12 C6 141.5(12) 10_666 10_666 ?
C15 C12 C6 61.08(17) 10_666 10_666 ?
C15 C12 C6 66.35(11) 16_557 10_666 ?
C11 C12 C6 35.5(7) 19_665 10_666 ?
C11 C12 C6 41.6(6) . 10_666 ?
C13 C12 C6 150.1(6) . 10_666 ?
C13 C12 C6 154.1(6) 19_665 10_666 ?
C12 C12 C5 84.85(7) 19_665 16_557 ?
C14 C12 C5 151.5(5) 16_557 16_557 ?
C14 C12 C5 146.2(5) 10_666 16_557 ?
C15 C12 C5 128.4(9) 10_666 16_557 ?
C15 C12 C5 124.1(9) 16_557 16_557 ?
C11 C12 C5 101.8 19_665 16_557 ?
C11 C12 C5 100.1 . 16_557 ?
C13 C12 C5 138.8 . 16_557 ?
C13 C12 C5 133.39(6) 19_665 16_557 ?
C6 C12 C5 68.3(7) 10_666 16_557 ?
C12 C12 C6 70.64(11) 19_665 16_557 ?
C14 C12 C6 136.5(11) 16_557 16_557 ?
C14 C12 C6 129.0(8) 10_666 16_557 ?
C15 C12 C6 64.51(16) 10_666 16_557 ?
C15 C12 C6 57.85(18) 16_557 16_557 ?
C11 C12 C6 40.2(5) 19_665 16_557 ?
C11 C12 C6 33.8(7) . 16_557 ?
C13 C12 C6 151.9(7) . 16_557 ?
C13 C12 C6 135.7(5) 19_665 16_557 ?
C6 C12 C6 28.94(16) 10_666 16_557 ?
C5 C12 C6 66.5(7) 16_557 16_557 ?
C14 C13 C13 69.8(3) 16_557 19_665 ?
C14 C13 C14 21.03(15) 16_557 10_666 ?
C13 C13 C14 48.8(4) 19_665 10_666 ?
C14 C13 C13 109(2) 16_557 16_557 ?
C13 C13 C13 90.0 19_665 16_557 ?
C14 C13 C13 104.9(19) 10_666 16_557 ?
C14 C13 C13 97.1(19) 16_557 10_666 ?
C13 C13 C13 62.5(4) 19_665 10_666 ?
C14 C13 C13 85.6(15) 10_666 10_666 ?
C13 C13 C13 27.5(4) 16_557 10_666 ?
C14 C13 C14 88(2) 16_557 . ?
C13 C13 C14 82.7 19_665 . ?
C14 C13 C14 85.9(19) 10_666 . ?
C13 C13 C14 20.3 16_557 . ?
C13 C13 C14 27.1(3) 10_666 . ?
C14 C13 C12 33(2) 16_557 . ?
C13 C13 C12 83.8 19_665 . ?
C14 C13 C12 44.4(16) 10_666 . ?
C13 C13 C12 140.3 16_557 . ?
C13 C13 C12 129.2(3) 10_666 . ?
C14 C13 C12 120.3 . . ?
C14 C13 C14 85(2) 16_557 19_665 ?
C13 C13 C14 73.1 19_665 19_665 ?
C14 C13 C14 79.7(19) 10_666 19_665 ?
C13 C13 C14 25.2 16_557 19_665 ?
C13 C13 C14 20.5(2) 10_666 19_665 ?
C14 C13 C14 9.6 . 19_665 ?
C12 C13 C14 117.9 . 19_665 ?
C14 C13 C12 29(2) 16_557 19_665 ?
C13 C13 C12 72.8 19_665 19_665 ?
C14 C13 C12 35.7(18) 10_666 19_665 ?
C13 C13 C12 137.7 16_557 19_665 ?
C13 C13 C12 121.3(3) 10_666 19_665 ?
C14 C13 C12 117.4 . 19_665 ?
C12 C13 C12 11.0 . 19_665 ?
C14 C13 C12 113.2 19_665 19_665 ?
C14 C13 C15 18.9(4) 16_557 10_666 ?
C13 C13 C15 87.5 19_665 10_666 ?
C14 C13 C15 39.2(2) 10_666 10_666 ?
C13 C13 C15 103.4(6) 16_557 10_666 ?
C13 C13 C15 100.7(5) 10_666 10_666 ?
C14 C13 C15 84.1(6) . 10_666 ?
C12 C13 C15 37.4(6) . 10_666 ?
C14 C13 C15 83.9(6) 19_665 10_666 ?
C12 C13 C15 39.5(6) 19_665 10_666 ?
C14 C13 C15 7.9(12) 16_557 16_557 ?
C13 C13 C15 74.6 19_665 16_557 ?
C14 C13 C15 26.5 10_666 16_557 ?
C13 C13 C15 102.9(6) 16_557 16_557 ?
C13 C13 C15 94.3(4) 10_666 16_557 ?
C14 C13 C15 82.7(6) . 16_557 ?
C12 C13 C15 37.7(6) . 16_557 ?
C14 C13 C15 80.3(6) 19_665 16_557 ?
C12 C13 C15 35.8(6) 19_665 16_557 ?
C15 C13 C15 13.0 10_666 16_557 ?
C14 C14 C13 110.2(3) 19_665 16_557 ?
C14 C14 C13 48.8(5) 19_665 10_666 ?
C13 C14 C13 61.5(7) 16_557 10_666 ?
C14 C14 C12 91.2 19_665 16_557 ?
C13 C14 C12 132(3) 16_557 16_557 ?
C13 C14 C12 123(2) 10_666 16_557 ?
C14 C14 C12 75.8(3) 19_665 10_666 ?
C13 C14 C12 137(3) 16_557 10_666 ?
C13 C14 C12 111.1(17) 10_666 10_666 ?
C12 C14 C12 15.4(3) 16_557 10_666 ?
C14 C14 C13 97.3 19_665 . ?
C13 C14 C13 51(2) 16_557 . ?
C13 C14 C13 67.3(18) 10_666 . ?
C12 C14 C13 169.2(3) 16_557 . ?
C12 C14 C13 170.4(5) 10_666 . ?
C14 C14 C15 93.9 19_665 19_665 ?
C13 C14 C15 154.3(6) 16_557 19_665 ?
C13 C14 C15 141.9 10_666 19_665 ?
C12 C14 C15 53.1(5) 16_557 19_665 ?
C12 C14 C15 55.7(4) 10_666 19_665 ?
C13 C14 C15 119.2 . 19_665 ?
C14 C14 C15 76.3 19_665 . ?
C13 C14 C15 169.3(17) 16_557 . ?
C13 C14 C15 124.50(10) 10_666 . ?
C12 C14 C15 54.7(5) 16_557 . ?
C12 C14 C15 51.5(5) 10_666 . ?
C13 C14 C15 120.9 . . ?
C15 C14 C15 17.6 19_665 . ?
C14 C14 C13 73.1 19_665 19_665 ?
C13 C14 C13 62(2) 16_557 19_665 ?
C13 C14 C13 49.9(19) 10_666 19_665 ?
C12 C14 C13 162.91(19) 16_557 19_665 ?
C12 C14 C13 148.2(4) 10_666 19_665 ?
C13 C14 C13 24.2 . 19_665 ?
C15 C14 C13 119.9 19_665 19_665 ?
C15 C14 C13 113.5 . 19_665 ?
C14 C14 C14 90.0 19_665 16_557 ?
C13 C14 C14 71(2) 16_557 16_557 ?
C13 C14 C14 75.1(19) 10_666 16_557 ?
C12 C14 C14 154.2(5) 16_557 16_557 ?
C12 C14 C14 150.8(6) 10_666 16_557 ?
C13 C14 C14 20.3 . 16_557 ?
C15 C14 C14 101.1 19_665 16_557 ?
C15 C14 C14 100.8 . 16_557 ?
C13 C14 C14 25.2 19_665 16_557 ?
C14 C14 C14 80.59(14) 19_665 10_666 ?
C13 C14 C14 75(2) 16_557 10_666 ?
C13 C14 C14 68.8(18) 10_666 10_666 ?
C12 C14 C14 153.1(4) 16_557 10_666 ?
C12 C14 C14 145.2(5) 10_666 10_666 ?
C13 C14 C14 25.24(9) . 10_666 ?
C15 C14 C14 101.6 19_665 10_666 ?
C15 C14 C14 98.4 . 10_666 ?
C13 C14 C14 19.95(6) 19_665 10_666 ?
C14 C14 C14 9.41(13) 16_557 10_666 ?
C14 C14 C11 91.9 19_665 10_666 ?
C13 C14 C11 157.8(6) 16_557 10_666 ?
C13 C14 C11 140.6(6) 10_666 10_666 ?
C12 C14 C11 42.49(8) 16_557 10_666 ?
C12 C14 C11 45.08(16) 10_666 10_666 ?
C13 C14 C11 130.0(6) . 10_666 ?
C15 C14 C11 10.8(6) 19_665 10_666 ?
C15 C14 C11 18.8(3) . 10_666 ?
C13 C14 C11 129.3(6) 19_665 10_666 ?
C14 C14 C11 111.7(6) 16_557 10_666 ?
C14 C14 C11 111.8(6) 10_666 10_666 ?
C15 C15 C11 86.98(8) 19_665 16_557 ?
C15 C15 C11 56.4(7) 19_665 10_666 ?
C11 C15 C11 30.5(6) 16_557 10_666 ?
C15 C15 C12 86.2 19_665 10_666 ?
C11 C15 C12 97(2) 16_557 10_666 ?
C11 C15 C12 93.8(18) 10_666 10_666 ?
C15 C15 C12 72.40(19) 19_665 16_557 ?
C11 C15 C12 96(2) 16_557 16_557 ?
C11 C15 C12 86.0(15) 10_666 16_557 ?
C12 C15 C12 13.82(14) 10_666 16_557 ?
C15 C15 C10 96.6 19_665 . ?
C11 C15 C10 94.9(14) 16_557 . ?
C11 C15 C10 97.4(11) 10_666 . ?
C12 C15 C10 168.1(8) 10_666 . ?
C12 C15 C10 164.2(7) 16_557 . ?
C15 C15 C14 86.1 19_665 19_665 ?
C11 C15 C14 143.6(14) 16_557 19_665 ?
C11 C15 C14 129.6(4) 10_666 19_665 ?
C12 C15 C14 47.1(9) 10_666 19_665 ?
C12 C15 C14 48.2(8) 16_557 19_665 ?
C10 C15 C14 121.4 . 19_665 ?
C15 C15 C14 76.3 19_665 . ?
C11 C15 C14 140.8(12) 16_557 . ?
C11 C15 C14 121.8(3) 10_666 . ?
C12 C15 C14 47.6(9) 10_666 . ?
C12 C15 C14 45.5(8) 16_557 . ?
C10 C15 C14 121.8 . . ?
C14 C15 C14 9.7 19_665 . ?
C15 C15 C6 97.6 19_665 . ?
C11 C15 C6 25.0(13) 16_557 . ?
C11 C15 C6 46.4(12) 10_666 . ?
C12 C15 C6 75.0(9) 10_666 . ?
C12 C15 C6 77.6(9) 16_557 . ?
C10 C15 C6 115.8 . . ?
C14 C15 C6 121.8 19_665 . ?
C14 C15 C6 122.4 . . ?
C15 C15 C10 66.4 19_665 19_665 ?
C11 C15 C10 92.9(13) 16_557 19_665 ?
C11 C15 C10 80.7(13) 10_666 19_665 ?
C12 C15 C10 150.4(4) 10_666 19_665 ?
C12 C15 C10 137.3(4) 16_557 19_665 ?
C10 C15 C10 30.2 . 19_665 ?
C14 C15 C10 116.5 19_665 19_665 ?
C14 C15 C10 111.5 . 19_665 ?
C6 C15 C10 117.9 . 19_665 ?
C15 C15 C6 66.3 19_665 19_665 ?
C11 C15 C6 30.1(9) 16_557 19_665 ?
C11 C15 C6 22.2(13) 10_666 19_665 ?
C12 C15 C6 74.1(8) 10_666 19_665 ?
C12 C15 C6 69.1(7) 16_557 19_665 ?
C10 C15 C6 117.6 . 19_665 ?
C14 C15 C6 116.8 19_665 19_665 ?
C14 C15 C6 111.8 . 19_665 ?
C6 C15 C6 31.2 . 19_665 ?
C10 C15 C6 102.9 19_665 19_665 ?
C15 C15 C13 92.5 19_665 10_666 ?
C11 C15 C13 147(2) 16_557 10_666 ?
C11 C15 C13 135.9(9) 10_666 10_666 ?
C12 C15 C13 49.8(2) 10_666 10_666 ?
C12 C15 C13 52.71(17) 16_557 10_666 ?
C10 C15 C13 118.4(6) . 10_666 ?
C14 C15 C13 6.8(2) 19_665 10_666 ?
C14 C15 C13 16.26(8) . 10_666 ?
C6 C15 C13 123.1(6) . 10_666 ?
C10 C15 C13 117.4(6) 19_665 10_666 ?
C6 C15 C13 121.8(6) 19_665 10_666 ?
C16 O3 C16' 22(9) . . ?
C16 O3 C7 116(5) . . ?
C16' O3 C7 129(4) . . ?
O3 C16 O3 155(8) . 20_755 ?
O3 C16 C17 100.0(16) . . ?
O3 C16 C17 100.0(16) 20_755 . ?
O3 C16' O3 152(9) . 20_755 ?
O3 C16' C17' 97.8(16) . . ?
O3 C16' C17' 97.8(16) 20_755 . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        73.86
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.093




# 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 -0.034 -0.024 -0.004 4063 1305 ' '
_platon_squeeze_details          
;
;



_vrf_PLAT084_dp                  
;
PROBLEM:  High wR2 Value (i.e. > 0.25) ...................       0.52 Report
RESPONSE: We made several attempts to obtain better quality data for
this structure, however, due to  disorder, poor crystal
quality etc. the wR2 Value is high. We are confidant the structural
characterization is valid.
;

####################################################################### 
# 
# 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-74
_database_code_depnum_ccdc_archive 'CCDC 1558048'
_audit_update_record             
;
2017-07-31 deposited with the CCDC.
2017-08-10 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.2H2O]'
_chemical_formula_sum            'C38 H48 Cu2 N4 O16'
_chemical_formula_weight         943.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   18.3150(7)
_cell_length_b                   18.3150(7)
_cell_length_c                   26.7665(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7775.6(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23236
_cell_measurement_theta_min      1
_cell_measurement_theta_max      74

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             2940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.539
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\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            23236
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.322
_diffrn_reflns_theta_max         74.004
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2905
_reflns_number_gt                1031
_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)+(0.2000P)²] 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         2905
_refine_ls_number_parameters     119
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.1969
_refine_ls_R_factor_gt           0.1205
_refine_ls_wR_factor_ref         0.4127
_refine_ls_wR_factor_gt          0.3686
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.010
_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_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
C1 C 0.4469(5) 0.0871(6) 0.0406(4) 0.145(3) Uani 1 1 d D U . . .
C2 C 0.4200(5) 0.1443(6) 0.0614(3) 0.168(3) Uani 1 1 d D U . . .
C3 C 0.4425(7) 0.2213(3) 0.0369(4) 0.149(2) Uani 1 2 d DS TU P . .
H3 H 0.4708 0.2354 0.0065 0.179 Uiso 1 2 d R U P . .
C4 C 0.3779(8) 0.1265(8) 0.1066(5) 0.242(6) Uani 1 1 d D U . . .
H4 H 0.3736 0.0818 0.1253 0.291 Uiso 1 1 d R U . . .
C5 C 0.3420(13) 0.1710(6) 0.1255(8) 0.312(2) Uani 1 2 d DS TU P . .
Cu1 Cu 0.52467(4) 0.04935(9) -0.04055(6) 0.1539(11) Uani 1 2 d S T P . .
O1 O 0.4795(4) 0.1086(3) -0.0035(2) 0.162(2) Uani 1 1 d D . . . .
O2 O 0.4380(5) 0.0262(4) 0.0652(2) 0.190(3) Uani 1 1 d D . . . .
O1W O 0.5640(3) 0.1280(6) -0.1029(3) 0.233(5) Uani 1 2 d S T P . .
C6 C 0.2661(3) 0.1412(6) 0.1582(3) 0.225(13) Uani 0.25 1 d DR U P . .
C7 C 0.1809(3) 0.1056(6) 0.1502(3) 0.57(2) Uani 0.25 1 d R U P . .
H7A H 0.1596 0.0981 0.1167 0.680 Uiso 0.25 1 d R U P . .
C8 C 0.1245(3) 0.0799(6) 0.1912(3) 1.30(2) Uani 0.25 1 d R U P . .
H8A H 0.0650 0.0550 0.1853 1.557 Uiso 0.25 1 d R U P . .
C9 C 0.1545(3) 0.0903(6) 0.2392(3) 0.50(2) Uani 0.25 1 d R U P . .
H9A H 0.1160 0.0768 0.2666 0.598 Uiso 0.25 1 d R U P . .
C10 C 0.2421(3) 0.1211(6) 0.2500(3) 0.182(2) Uani 1 4 d R TU P . .
C11 C 0.2752(3) 0.1376(6) 0.2980(3) 0.113(2) Uani 0.5 2 d R TU P . .
H11A H 0.2375 0.1187 0.3261 0.136 Uiso 0.5 2 d R U P . .
C12 C 0.3604(3) 0.1802(6) 0.3060(3) 0.226(2) Uani 0.5 2 d R TU P . .
C13 C 0.4168(3) 0.1999(6) 0.2651(3) 0.49(2) Uani 0.25 1 d R U P . .
H13A H 0.4751 0.2177 0.2708 0.588 Uiso 0.25 1 d R U P . .
C14 C 0.3868(3) 0.1934(6) 0.2170(3) 0.172(2) Uani 0.5 2 d R TU P . .
H14A H 0.4258 0.2186 0.1899 0.206 Uiso 0.25 1 d R U P . .
C15 C 0.2992(3) 0.1496(6) 0.2074(3) 0.207(2) Uani 0.5 2 d R TU 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
C1 O2 1.235(9) . ?
C1 O1 1.291(9) . ?
C1 C2 1.473(10) . ?
C2 C4 1.381(11) . ?
C2 C3 1.417(9) . ?
C3 C2 1.417(9) 24 ?
C3 H3 0.9299 . ?
C4 C5 1.375(11) . ?
C4 H4 0.9300 . ?
C5 C4 1.375(11) 24 ?
C5 C6 1.495(15) 24 ?
C5 C6 1.495(15) . ?
C5 C12 1.86(2) 16_556 ?
Cu1 O1 1.935(6) . ?
Cu1 O1 1.935(6) 20_655 ?
Cu1 O2 1.939(7) 8 ?
Cu1 O2 1.939(7) 13_655 ?
Cu1 O1W 2.083(8) . ?
Cu1 Cu1 2.676(3) 13_655 ?
O2 Cu1 1.939(7) 13_655 ?
C6 C6 0.299(16) 24 ?
C6 C11 1.190(18) 16_556 ?
C6 C7 1.3747 . ?
C6 C15 1.4248 . ?
C6 C7 1.434(5) 24 ?
C6 C12 1.782(10) 16_556 ?
C7 C7 0.555(16) 24 ?
C7 C8 1.4151 . ?
C7 C6 1.434(5) 24 ?
C7 C8 1.536(6) 24 ?
C7 H7A 0.9600 . ?
C8 C8 0.645(16) 24 ?
C8 C9 1.3745 . ?
C8 C9 1.482(6) 24 ?
C8 C7 1.536(6) 24 ?
C8 C9 1.925(17) 16_556 ?
C8 C9 2.003(16) 9 ?
C8 H8A 0.9602 . ?
C9 C9 0.478(16) 24 ?
C9 C9 0.577(18) 16_556 ?
C9 C9 0.749(14) 9 ?
C9 C10 1.4396 . ?
C9 C8 1.482(6) 24 ?
C9 C8 1.925(17) 16_556 ?
C9 C8 2.003(16) 9 ?
C9 H9A 0.9602 . ?
C10 C11 1.388(17) 16_556 ?
C10 C11 1.3875 . ?
C10 C9 1.440(3) 24 ?
C10 C9 1.440(4) 9 ?
C10 C9 1.440(4) 16_556 ?
C10 C15 1.4559 . ?
C10 C15 1.456(14) 16_556 ?
C11 C15 0.407(6) 16_556 ?
C11 C6 1.190(17) 9 ?
C11 C6 1.190(18) 16_556 ?
C11 C12 1.3682 . ?
C11 C14 1.816(4) 16_556 ?
C11 H11A 0.9601 . ?
C12 C14 0.745(15) 16_556 ?
C12 C15 1.035(6) 16_556 ?
C12 C13 1.4229 . ?
C12 C13 1.4229(17) 24 ?
C12 C6 1.782(9) 9 ?
C12 C6 1.782(10) 16_556 ?
C12 C5 1.86(2) 16_556 ?
C13 C13 0.312(16) 24 ?
C13 C14 0.693(12) 16_556 ?
C13 C13 0.807(18) 16_556 ?
C13 C13 0.865(16) 9 ?
C13 C14 1.3807 . ?
C13 C15 2.012(7) 16_556 ?
C13 H13A 0.9600 . ?
C14 C13 0.693(12) 16_556 ?
C14 C13 0.693(14) 9 ?
C14 C12 0.745(15) 16_556 ?
C14 C13 1.3807(18) 24 ?
C14 C15 1.4137 . ?
C14 C14 1.767(18) 16_556 ?
C14 C11 1.816(4) 16_556 ?
C14 H14A 0.9596 . ?
C15 C11 0.407(6) 16_556 ?
C15 C12 1.035(6) 16_556 ?
C15 C6 1.4248(17) 24 ?
C15 C13 2.012(7) 16_556 ?
C15 C13 2.012(7) 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 C1 O1 126.6(9) . . ?
O2 C1 C2 120.0(9) . . ?
O1 C1 C2 113.4(8) . . ?
C4 C2 C3 119.4(9) . . ?
C4 C2 C1 120.7(9) . . ?
C3 C2 C1 119.8(8) . . ?
C2 C3 C2 116.3(11) 24 . ?
C2 C3 H3 121.8 24 . ?
C2 C3 H3 121.8 . . ?
C5 C4 C2 124.0(12) . . ?
C5 C4 H4 117.9 . . ?
C2 C4 H4 118.1 . . ?
C4 C5 C4 112.6(15) 24 . ?
C4 C5 C6 129.2(9) 24 24 ?
C4 C5 C6 117.8(8) . 24 ?
C4 C5 C6 117.8(8) 24 . ?
C4 C5 C6 129.2(9) . . ?
C6 C5 C6 11.5(6) 24 . ?
C4 C5 C12 107.5(14) 24 16_556 ?
C4 C5 C12 107.4(13) . 16_556 ?
C6 C5 C12 63.2(7) 24 16_556 ?
C6 C5 C12 63.2(7) . 16_556 ?
O1 Cu1 O1 90.2(4) . 20_655 ?
O1 Cu1 O2 88.4(3) . 8 ?
O1 Cu1 O2 167.5(3) 20_655 8 ?
O1 Cu1 O2 167.5(3) . 13_655 ?
O1 Cu1 O2 88.4(3) 20_655 13_655 ?
O2 Cu1 O2 90.3(5) 8 13_655 ?
O1 Cu1 O1W 96.9(3) . . ?
O1 Cu1 O1W 96.9(3) 20_655 . ?
O2 Cu1 O1W 95.6(3) 8 . ?
O2 Cu1 O1W 95.6(3) 13_655 . ?
O1 Cu1 Cu1 82.44(19) . 13_655 ?
O1 Cu1 Cu1 82.44(19) 20_655 13_655 ?
O2 Cu1 Cu1 85.11(19) 8 13_655 ?
O2 Cu1 Cu1 85.11(19) 13_655 13_655 ?
O1W Cu1 Cu1 179.0(3) . 13_655 ?
C1 O1 Cu1 124.0(6) . . ?
C1 O2 Cu1 121.9(6) . 13_655 ?
C6 C6 C11 82.80(11) 24 16_556 ?
C6 C6 C7 95.3 24 . ?
C11 C6 C7 106.49(11) 16_556 . ?
C6 C6 C15 84.0 24 . ?
C11 C6 C15 14.68(10) 16_556 . ?
C7 C6 C15 121.0 . . ?
C6 C6 C7 72.7(6) 24 24 ?
C11 C6 C7 102.92(12) 16_556 24 ?
C7 C6 C7 22.7(6) . 24 ?
C15 C6 C7 116.99(17) . 24 ?
C6 C6 C5 84.3(3) 24 . ?
C11 C6 C5 117.8(9) 16_556 . ?
C7 C6 C5 135.2(10) . . ?
C15 C6 C5 103.5(10) . . ?
C7 C6 C5 129.9(10) 24 . ?
C6 C6 C12 85.2 24 16_556 ?
C11 C6 C12 50.1(4) 16_556 16_556 ?
C7 C6 C12 156.4(5) . 16_556 ?
C15 C6 C12 35.5(5) . 16_556 ?
C7 C6 C12 147.8(4) 24 16_556 ?
C5 C6 C12 68.3(10) . 16_556 ?
C7 C7 C6 84.6 24 . ?
C7 C7 C8 91.8 24 . ?
C6 C7 C8 120.3 . . ?
C7 C7 C6 72.7(6) 24 24 ?
C6 C7 C6 12.0(6) . 24 ?
C8 C7 C6 119.34(8) . 24 ?
C7 C7 C8 67.0(5) 24 24 ?
C6 C7 C8 115.16(17) . 24 ?
C8 C7 C8 24.8(5) . 24 ?
C6 C7 C8 109.0(6) 24 24 ?
C7 C7 H7A 93.5 24 . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.4 24 . ?
C8 C7 H7A 119.0 24 . ?
C8 C8 C9 86.5 24 . ?
C8 C8 C7 88.2 24 . ?
C9 C8 C7 120.3 . . ?
C8 C8 C9 67.8(6) 24 24 ?
C9 C8 C9 18.8(6) . 24 ?
C7 C8 C9 117.20(14) . 24 ?
C8 C8 C7 67.0(5) 24 24 ?
C9 C8 C7 116.26(15) . 24 ?
C7 C8 C7 21.2(5) . 24 ?
C9 C8 C7 106.5(6) 24 24 ?
C8 C8 C9 87.5 24 16_556 ?
C9 C8 C9 6.04(14) . 16_556 ?
C7 C8 C9 126.29(13) . 16_556 ?
C9 C8 C9 20.6(5) 24 16_556 ?
C7 C8 C9 122.0(2) 24 16_556 ?
C8 C8 C9 73.7(5) 24 9 ?
C9 C8 C9 14.1(4) . 9 ?
C7 C8 C9 124.1(2) . 9 ?
C9 C8 C9 8.21(18) 24 9 ?
C7 C8 C9 114.6(6) 24 9 ?
C9 C8 C9 13.8(5) 16_556 9 ?
C8 C8 H8A 95.3 24 . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.5 24 . ?
C7 C8 H8A 119.5 24 . ?
C9 C8 H8A 113.8 16_556 . ?
C9 C8 H8A 114.2 9 . ?
C9 C9 C9 90.0 24 16_556 ?
C9 C9 C9 50.4(14) 24 9 ?
C9 C9 C9 39.6(14) 16_556 9 ?
C9 C9 C8 93.5 24 . ?
C9 C9 C8 159.4 16_556 . ?
C9 C9 C8 139.4(12) 9 . ?
C9 C9 C10 80.4 24 . ?
C9 C9 C10 78.4 16_556 . ?
C9 C9 C10 74.9 9 . ?
C8 C9 C10 122.1 . . ?
C9 C9 C8 67.7(6) 24 24 ?
C9 C9 C8 150.2(4) 16_556 24 ?
C9 C9 C8 115.3(18) 9 24 ?
C8 C9 C8 25.7(6) . 24 ?
C10 C9 C8 114.9(2) . 24 ?
C9 C9 C8 92.5 24 16_556 ?
C9 C9 C8 14.53(13) 16_556 16_556 ?
C9 C9 C8 44.1(14) 9 16_556 ?
C8 C9 C8 144.91(13) . 16_556 ?
C10 C9 C8 92.97(13) . 16_556 ?
C8 C9 C8 141.0(3) 24 16_556 ?
C9 C9 C8 73.7(5) 24 9 ?
C9 C9 C8 21.5(4) 16_556 9 ?
C9 C9 C8 26.5(9) 9 9 ?
C8 C9 C8 143.7(2) . 9 ?
C10 C9 C8 89.80(11) . 9 ?
C8 C9 C8 128.7(8) 24 9 ?
C8 C9 C8 18.8(5) 16_556 9 ?
C9 C9 H9A 96.3 24 . ?
C9 C9 H9A 40.2 16_556 . ?
C9 C9 H9A 58.8 9 . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 118.6 . . ?
C8 C9 H9A 120.1 24 . ?
C8 C9 H9A 25.6 16_556 . ?
C8 C9 H9A 33.8 9 . ?
C11 C10 C11 135.6(3) 16_556 . ?
C11 C10 C9 100.3(3) 16_556 24 ?
C11 C10 C9 123.40(7) . 24 ?
C11 C10 C9 100.3(3) 16_556 . ?
C11 C10 C9 123.4 . . ?
C9 C10 C9 19.1(6) 24 . ?
C11 C10 C9 123.4(10) 16_556 9 ?
C11 C10 C9 100.4(7) . 9 ?
C9 C10 C9 23.1(7) 24 9 ?
C9 C10 C9 30.1(6) . 9 ?
C11 C10 C9 123.4(10) 16_556 16_556 ?
C11 C10 C9 100.4(7) . 16_556 ?
C9 C10 C9 30.1(6) 24 16_556 ?
C9 C10 C9 23.1(7) . 16_556 ?
C9 C10 C9 19.1(6) 9 16_556 ?
C11 C10 C15 16.2(3) 16_556 . ?
C11 C10 C15 119.3 . . ?
C9 C10 C15 116.33(5) 24 . ?
C9 C10 C15 116.3 . . ?
C9 C10 C15 139.2(7) 9 . ?
C9 C10 C15 139.2(7) 16_556 . ?
C11 C10 C15 119.35(16) 16_556 16_556 ?
C11 C10 C15 16.2(4) . 16_556 ?
C9 C10 C15 139.2(4) 24 16_556 ?
C9 C10 C15 139.2(4) . 16_556 ?
C9 C10 C15 116.3(11) 9 16_556 ?
C9 C10 C15 116.3(11) 16_556 16_556 ?
C15 C10 C15 103.1(4) . 16_556 ?
C15 C11 C6 118(2) 16_556 9 ?
C15 C11 C6 118(2) 16_556 16_556 ?
C6 C11 C6 14.4(8) 9 16_556 ?
C15 C11 C12 30(2) 16_556 . ?
C6 C11 C12 88.00(11) 9 . ?
C6 C11 C12 88.00(11) 16_556 . ?
C15 C11 C10 91(2) 16_556 . ?
C6 C11 C10 150.0(2) 9 . ?
C6 C11 C10 150.00(12) 16_556 . ?
C12 C11 C10 121.2 . . ?
C15 C11 C14 8.0(18) 16_556 16_556 ?
C6 C11 C14 109.6(6) 9 16_556 ?
C6 C11 C14 109.6(6) 16_556 16_556 ?
C12 C11 C14 21.8(5) . 16_556 ?
C10 C11 C14 99.5(6) . 16_556 ?
C15 C11 H11A 149.3 16_556 . ?
C6 C11 H11A 32.3 9 . ?
C6 C11 H11A 32.3 16_556 . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.3 . . ?
C14 C11 H11A 141.3 16_556 . ?
C14 C12 C15 104.0(17) 16_556 16_556 ?
C14 C12 C11 115.3(8) 16_556 . ?
C15 C12 C11 11.3(9) 16_556 . ?
C14 C12 C13 8.0(5) 16_556 . ?
C15 C12 C13 108.9(9) 16_556 . ?
C11 C12 C13 120.0 . . ?
C14 C12 C13 8.0(6) 16_556 24 ?
C15 C12 C13 108.9(9) 16_556 24 ?
C11 C12 C13 120.0 . 24 ?
C13 C12 C13 12.6(6) . 24 ?
C14 C12 C6 156.5(13) 16_556 9 ?
C15 C12 C6 53.1(5) 16_556 9 ?
C11 C12 C6 41.9(5) . 9 ?
C13 C12 C6 158.8(6) . 9 ?
C13 C12 C6 161.9(5) 24 9 ?
C14 C12 C6 156.5(12) 16_556 16_556 ?
C15 C12 C6 53.1(4) 16_556 16_556 ?
C11 C12 C6 41.9(5) . 16_556 ?
C13 C12 C6 161.9(5) . 16_556 ?
C13 C12 C6 158.8(5) 24 16_556 ?
C6 C12 C6 9.6(5) 9 16_556 ?
C14 C12 C5 154.7(11) 16_556 16_556 ?
C15 C12 C5 101.2(10) 16_556 16_556 ?
C11 C12 C5 90.0(6) . 16_556 ?
C13 C12 C5 149.2(6) . 16_556 ?
C13 C12 C5 149.2(6) 24 16_556 ?
C6 C12 C5 48.5(7) 9 16_556 ?
C6 C12 C5 48.5(7) 16_556 16_556 ?
C13 C13 C14 77.0(2) 24 16_556 ?
C13 C13 C13 90.0 24 16_556 ?
C14 C13 C13 133.8(11) 16_556 16_556 ?
C13 C13 C13 68.9(12) 24 9 ?
C14 C13 C13 124.4(8) 16_556 9 ?
C13 C13 C13 21.1(12) 16_556 9 ?
C13 C13 C14 83.5 24 . ?
C14 C13 C14 112.6(11) 16_556 . ?
C13 C13 C14 21.2 16_556 . ?
C13 C13 C14 24.5(7) 9 . ?
C13 C13 C12 83.7 24 . ?
C14 C13 C12 8.6(9) 16_556 . ?
C13 C13 C12 140.3 16_556 . ?
C13 C13 C12 132.7(6) 9 . ?
C14 C13 C12 119.3 . . ?
C13 C13 C15 85.6 24 16_556 ?
C14 C13 C15 25.0(5) 16_556 16_556 ?
C13 C13 C15 111.5(5) 16_556 16_556 ?
C13 C13 C15 108.3(3) 9 16_556 ?
C14 C13 C15 90.8(5) . 16_556 ?
C12 C13 C15 29.1(5) . 16_556 ?
C13 C13 H13A 102.5 24 . ?
C14 C13 H13A 126.7 16_556 . ?
C13 C13 H13A 99.2 16_556 . ?
C13 C13 H13A 103.1 9 . ?
C14 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
C15 C13 H13A 148.3 16_556 . ?
C13 C14 C13 26.0(12) 16_556 9 ?
C13 C14 C12 163.4(13) 16_556 16_556 ?
C13 C14 C12 163.4(14) 9 16_556 ?
C13 C14 C13 24.9(11) 16_556 . ?
C13 C14 C13 31.1(10) 9 . ?
C12 C14 C13 164.6(7) 16_556 . ?
C13 C14 C13 31.1(9) 16_556 24 ?
C13 C14 C13 24.9(10) 9 24 ?
C12 C14 C13 164.6(8) 16_556 24 ?
C13 C14 C13 13.0(6) . 24 ?
C13 C14 C15 143.1(9) 16_556 . ?
C13 C14 C15 143.1(11) 9 . ?
C12 C14 C15 45.3(8) 16_556 . ?
C13 C14 C15 120.5 . . ?
C13 C14 C15 120.5 24 . ?
C13 C14 C14 46.2(11) 16_556 16_556 ?
C13 C14 C14 46.2(10) 9 16_556 ?
C12 C14 C14 145.7(8) 16_556 16_556 ?
C13 C14 C14 21.2 . 16_556 ?
C13 C14 C14 21.24(19) 24 16_556 ?
C15 C14 C14 100.5 . 16_556 ?
C13 C14 C11 145.2(14) 16_556 16_556 ?
C13 C14 C11 145.2(16) 9 16_556 ?
C12 C14 C11 43.0(2) 16_556 16_556 ?
C13 C14 C11 122.8(5) . 16_556 ?
C13 C14 C11 122.8(6) 24 16_556 ?
C15 C14 C11 2.3(6) . 16_556 ?
C14 C14 C11 102.8(5) 16_556 16_556 ?
C13 C14 H14A 96.1 16_556 . ?
C13 C14 H14A 93.3 9 . ?
C12 C14 H14A 74.8 16_556 . ?
C13 C14 H14A 119.7 . . ?
C13 C14 H14A 118.1 24 . ?
C15 C14 H14A 119.7 . . ?
C14 C14 H14A 139.2 16_556 . ?
C11 C14 H14A 117.5 16_556 . ?
C11 C15 C12 139(3) 16_556 16_556 ?
C11 C15 C14 170(2) 16_556 . ?
C12 C15 C14 30.7(9) 16_556 . ?
C11 C15 C6 48(2) 16_556 24 ?
C12 C15 C6 91.4(9) 16_556 24 ?
C14 C15 C6 122.0 . 24 ?
C11 C15 C6 48(2) 16_556 . ?
C12 C15 C6 91.4(9) 16_556 . ?
C14 C15 C6 122.0 . . ?
C6 C15 C6 12.0(6) 24 . ?
C11 C15 C10 72(2) 16_556 . ?
C12 C15 C10 148.7(9) 16_556 . ?
C14 C15 C10 118.0 . . ?
C6 C15 C10 119.7 24 . ?
C6 C15 C10 119.7 . . ?
C11 C15 C13 175.5(7) 16_556 16_556 ?
C12 C15 C13 42.0(5) 16_556 16_556 ?
C14 C15 C13 11.9(4) . 16_556 ?
C6 C15 C13 132.2(5) 24 16_556 ?
C6 C15 C13 133.5(5) . 16_556 ?
C10 C15 C13 106.8(5) . 16_556 ?
C11 C15 C13 175.5(10) 16_556 9 ?
C12 C15 C13 42.0(4) 16_556 9 ?
C14 C15 C13 11.9(5) . 9 ?
C6 C15 C13 133.5(5) 24 9 ?
C6 C15 C13 132.2(4) . 9 ?
C10 C15 C13 106.8(5) . 9 ?
C13 C15 C13 8.9(4) 16_556 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
O2 C1 C2 C4 -5.8(13) . . . . ?
O1 C1 C2 C4 174.9(9) . . . . ?
O2 C1 C2 C3 169.7(9) . . . . ?
O1 C1 C2 C3 -9.7(10) . . . . ?
C4 C2 C3 C2 0.4(14) . . . 24 ?
C1 C2 C3 C2 -175.1(6) . . . 24 ?
C3 C2 C4 C5 13(2) . . . . ?
C1 C2 C4 C5 -171.9(15) . . . . ?
C2 C4 C5 C4 -24(3) . . . 24 ?
C2 C4 C5 C6 150.0(12) . . . 24 ?
C2 C4 C5 C6 149.1(15) . . . . ?
C2 C4 C5 C12 -141.6(11) . . . 16_556 ?
O2 C1 O1 Cu1 -1.5(13) . . . . ?
C2 C1 O1 Cu1 177.8(5) . . . . ?
O1 C1 O2 Cu1 1.1(13) . . . 13_655 ?
C2 C1 O2 Cu1 -178.2(5) . . . 13_655 ?
C4 C5 C6 C6 176(2) 24 . . 24 ?
C4 C5 C6 C6 4(2) . . . 24 ?
C12 C5 C6 C6 -87.09(14) 16_556 . . 24 ?
C4 C5 C6 C11 -104.9(18) 24 . . 16_556 ?
C4 C5 C6 C11 83(3) . . . 16_556 ?
C6 C5 C6 C11 78.7(3) 24 . . 16_556 ?
C12 C5 C6 C11 -8.4(4) 16_556 . . 16_556 ?
C4 C5 C6 C7 85(2) 24 . . . ?
C4 C5 C6 C7 -88(2) . . . . ?
C6 C5 C6 C7 -91.8(3) 24 . . . ?
C12 C5 C6 C7 -178.92(19) 16_556 . . . ?
C4 C5 C6 C15 -101.2(19) 24 . . . ?
C4 C5 C6 C15 86(2) . . . . ?
C6 C5 C6 C15 82.40(16) 24 . . . ?
C12 C5 C6 C15 -4.7(2) 16_556 . . . ?
C4 C5 C6 C7 114.7(18) 24 . . 24 ?
C4 C5 C6 C7 -58(3) . . . 24 ?
C6 C5 C6 C7 -61.7(10) 24 . . 24 ?
C12 C5 C6 C7 -148.8(9) 16_556 . . 24 ?
C4 C5 C6 C12 -97(2) 24 . . 16_556 ?
C4 C5 C6 C12 91(2) . . . 16_556 ?
C6 C5 C6 C12 87.09(14) 24 . . 16_556 ?
C6 C6 C7 C7 0.0 24 . . 24 ?
C11 C6 C7 C7 -84.04(11) 16_556 . . 24 ?
C15 C6 C7 C7 -86.2 . . . 24 ?
C5 C6 C7 C7 87.3(4) . . . 24 ?
C12 C6 C7 C7 -90.2 16_556 . . 24 ?
C6 C6 C7 C8 89.0 24 . . . ?
C11 C6 C7 C8 4.95(11) 16_556 . . . ?
C15 C6 C7 C8 2.8 . . . . ?
C7 C6 C7 C8 89.0 24 . . . ?
C5 C6 C7 C8 176.2(4) . . . . ?
C12 C6 C7 C8 -1.2 16_556 . . . ?
C11 C6 C7 C6 -84.06(10) 16_556 . . 24 ?
C15 C6 C7 C6 -86.2 . . . 24 ?
C7 C6 C7 C6 0.0 24 . . 24 ?
C5 C6 C7 C6 87.2(4) . . . 24 ?
C12 C6 C7 C6 -90.2 16_556 . . 24 ?
C6 C6 C7 C8 61.5(6) 24 . . 24 ?
C11 C6 C7 C8 -22.6(5) 16_556 . . 24 ?
C15 C6 C7 C8 -24.7(6) . . . 24 ?
C7 C6 C7 C8 61.5(6) 24 . . 24 ?
C5 C6 C7 C8 148.7(10) . . . 24 ?
C12 C6 C7 C8 -28.7(6) 16_556 . . 24 ?
C7 C7 C8 C8 0.0 24 . . 24 ?
C6 C7 C8 C8 -84.9 . . . 24 ?
C6 C7 C8 C8 -71.1(7) 24 . . 24 ?
C7 C7 C8 C9 84.9 24 . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C9 13.8(7) 24 . . . ?
C8 C7 C8 C9 84.9 24 . . . ?
C7 C7 C8 C9 63.7(6) 24 . . 24 ?
C6 C7 C8 C9 -21.1(6) . . . 24 ?
C6 C7 C8 C9 -7.39(7) 24 . . 24 ?
C8 C7 C8 C9 63.7(6) 24 . . 24 ?
C6 C7 C8 C7 -84.9 . . . 24 ?
C6 C7 C8 C7 -71.1(7) 24 . . 24 ?
C8 C7 C8 C7 0.0 24 . . 24 ?
C7 C7 C8 C9 85.5 24 . . 16_556 ?
C6 C7 C8 C9 0.7 . . . 16_556 ?
C6 C7 C8 C9 14.4(7) 24 . . 16_556 ?
C8 C7 C8 C9 85.6 24 . . 16_556 ?
C7 C7 C8 C9 68.9(6) 24 . . 9 ?
C6 C7 C8 C9 -16.0(6) . . . 9 ?
C6 C7 C8 C9 -2.25(18) 24 . . 9 ?
C8 C7 C8 C9 68.9(6) 24 . . 9 ?
C8 C8 C9 C9 0.0 24 . . 24 ?
C7 C8 C9 C9 -85.8 . . . 24 ?
C7 C8 C9 C9 -62.2(6) 24 . . 24 ?
C9 C8 C9 C9 99.4 16_556 . . 24 ?
C9 C8 C9 C9 24.2(12) 9 . . 24 ?
C8 C8 C9 C9 -99.3 24 . . 16_556 ?
C7 C8 C9 C9 174.8 . . . 16_556 ?
C9 C8 C9 C9 -99.4 24 . . 16_556 ?
C7 C8 C9 C9 -161.6(6) 24 . . 16_556 ?
C9 C8 C9 C9 -75.1(11) 9 . . 16_556 ?
C8 C8 C9 C9 -24.2(12) 24 . . 9 ?
C7 C8 C9 C9 -110.1(12) . . . 9 ?
C9 C8 C9 C9 -24.2(12) 24 . . 9 ?
C7 C8 C9 C9 -86.4(17) 24 . . 9 ?
C9 C8 C9 C9 75.1(11) 16_556 . . 9 ?
C8 C8 C9 C10 80.9 24 . . . ?
C7 C8 C9 C10 -4.9 . . . . ?
C9 C8 C9 C10 80.9 24 . . . ?
C7 C8 C9 C10 18.7(6) 24 . . . ?
C9 C8 C9 C10 -179.7 16_556 . . . ?
C9 C8 C9 C10 105.1(12) 9 . . . ?
C7 C8 C9 C8 -85.8 . . . 24 ?
C9 C8 C9 C8 0.0 24 . . 24 ?
C7 C8 C9 C8 -62.2(6) 24 . . 24 ?
C9 C8 C9 C8 99.3 16_556 . . 24 ?
C9 C8 C9 C8 24.2(12) 9 . . 24 ?
C8 C8 C9 C8 -99.4 24 . . 16_556 ?
C7 C8 C9 C8 174.8 . . . 16_556 ?
C9 C8 C9 C8 -99.4 24 . . 16_556 ?
C7 C8 C9 C8 -161.6(6) 24 . . 16_556 ?
C9 C8 C9 C8 0.0 16_556 . . 16_556 ?
C9 C8 C9 C8 -75.1(12) 9 . . 16_556 ?
C8 C8 C9 C8 -67.0(8) 24 . . 9 ?
C7 C8 C9 C8 -152.8(8) . . . 9 ?
C9 C8 C9 C8 -67.0(8) 24 . . 9 ?
C7 C8 C9 C8 -129.2(13) 24 . . 9 ?
C9 C8 C9 C8 32.4(8) 16_556 . . 9 ?
C9 C8 C9 C8 -42.7(6) 9 . . 9 ?
C9 C9 C10 C11 91.7 24 . . 16_556 ?
C9 C9 C10 C11 -176.3 16_556 . . 16_556 ?
C9 C9 C10 C11 143.1(15) 9 . . 16_556 ?
C8 C9 C10 C11 3.6 . . . 16_556 ?
C8 C9 C10 C11 31.9(6) 24 . . 16_556 ?
C8 C9 C10 C11 -176.2 16_556 . . 16_556 ?
C8 C9 C10 C11 165.3(5) 9 . . 16_556 ?
C9 C9 C10 C11 -96.4 24 . . . ?
C9 C9 C10 C11 -4.4 16_556 . . . ?
C9 C9 C10 C11 -45.0(15) 9 . . . ?
C8 C9 C10 C11 175.5 . . . . ?
C8 C9 C10 C11 -156.3(6) 24 . . . ?
C8 C9 C10 C11 -4.3 16_556 . . . ?
C8 C9 C10 C11 -22.8(5) 9 . . . ?
C9 C9 C10 C9 92.0 16_556 . . 24 ?
C9 C9 C10 C9 51.3(15) 9 . . 24 ?
C8 C9 C10 C9 -88.1 . . . 24 ?
C8 C9 C10 C9 -59.9(6) 24 . . 24 ?
C8 C9 C10 C9 92.0 16_556 . . 24 ?
C8 C9 C10 C9 73.5(5) 9 . . 24 ?
C9 C9 C10 C9 -51.3(15) 24 . . 9 ?
C9 C9 C10 C9 40.6(15) 16_556 . . 9 ?
C8 C9 C10 C9 -139.5(15) . . . 9 ?
C8 C9 C10 C9 -111(2) 24 . . 9 ?
C8 C9 C10 C9 40.7(15) 16_556 . . 9 ?
C8 C9 C10 C9 22.2(10) 9 . . 9 ?
C9 C9 C10 C9 -92.0 24 . . 16_556 ?
C9 C9 C10 C9 -40.6(15) 9 . . 16_556 ?
C8 C9 C10 C9 179.9 . . . 16_556 ?
C8 C9 C10 C9 -151.9(6) 24 . . 16_556 ?
C8 C9 C10 C9 0.1 16_556 . . 16_556 ?
C8 C9 C10 C9 -18.4(5) 9 . . 16_556 ?
C9 C9 C10 C15 94.8 24 . . . ?
C9 C9 C10 C15 -173.3 16_556 . . . ?
C9 C9 C10 C15 146.1(15) 9 . . . ?
C8 C9 C10 C15 6.7 . . . . ?
C8 C9 C10 C15 34.9(6) 24 . . . ?
C8 C9 C10 C15 -173.2 16_556 . . . ?
C8 C9 C10 C15 168.3(5) 9 . . . ?
C9 C9 C10 C15 -101.26(17) 24 . . 16_556 ?
C9 C9 C10 C15 -9.29(17) 16_556 . . 16_556 ?
C9 C9 C10 C15 -49.9(16) 9 . . 16_556 ?
C8 C9 C10 C15 170.62(17) . . . 16_556 ?
C8 C9 C10 C15 -161.2(5) 24 . . 16_556 ?
C8 C9 C10 C15 -9.23(17) 16_556 . . 16_556 ?
C8 C9 C10 C15 -27.7(6) 9 . . 16_556 ?
C11 C10 C11 C15 0.0 16_556 . . 16_556 ?
C9 C10 C11 C15 168.5(7) 24 . . 16_556 ?
C9 C10 C11 C15 -168.5 . . . 16_556 ?
C9 C10 C11 C15 170.3(6) 9 . . 16_556 ?
C9 C10 C11 C15 -170.3 16_556 . . 16_556 ?
C15 C10 C11 C15 0.0 . . . 16_556 ?
C11 C10 C11 C6 -165.5(15) 16_556 . . 9 ?
C9 C10 C11 C6 3.1(8) 24 . . 9 ?
C9 C10 C11 C6 26.0(15) . . . 9 ?
C9 C10 C11 C6 4.8(9) 9 . . 9 ?
C9 C10 C11 C6 24.2(15) 16_556 . . 9 ?
C15 C10 C11 C6 -165.5(15) . . . 9 ?
C15 C10 C11 C6 -165.5(15) 16_556 . . 9 ?
C11 C10 C11 C6 165.47(16) 16_556 . . 16_556 ?
C9 C10 C11 C6 -26.0(8) 24 . . 16_556 ?
C9 C10 C11 C6 -3.06(16) . . . 16_556 ?
C9 C10 C11 C6 -24.2(7) 9 . . 16_556 ?
C9 C10 C11 C6 -4.82(12) 16_556 . . 16_556 ?
C15 C10 C11 C6 165.47(16) . . . 16_556 ?
C15 C10 C11 C6 165.46(16) 16_556 . . 16_556 ?
C11 C10 C11 C12 0.0 16_556 . . . ?
C9 C10 C11 C12 168.5(7) 24 . . . ?
C9 C10 C11 C12 -168.5 . . . . ?
C9 C10 C11 C12 170.3(6) 9 . . . ?
C9 C10 C11 C12 -170.3 16_556 . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C15 C10 C11 C12 0.0 16_556 . . . ?
C11 C10 C11 C14 0.0 16_556 . . 16_556 ?
C9 C10 C11 C14 168.5(7) 24 . . 16_556 ?
C9 C10 C11 C14 -168.5 . . . 16_556 ?
C9 C10 C11 C14 170.3(6) 9 . . 16_556 ?
C9 C10 C11 C14 -170.3 16_556 . . 16_556 ?
C15 C10 C11 C14 0.0 . . . 16_556 ?
C15 C10 C11 C14 0.0 16_556 . . 16_556 ?
C15 C11 C12 C14 0.0 16_556 . . 16_556 ?
C6 C11 C12 C14 172.8(8) 9 . . 16_556 ?
C6 C11 C12 C14 -172.79(11) 16_556 . . 16_556 ?
C10 C11 C12 C14 0.0 . . . 16_556 ?
C6 C11 C12 C15 172.8(8) 9 . . 16_556 ?
C6 C11 C12 C15 -172.77(10) 16_556 . . 16_556 ?
C10 C11 C12 C15 0.0 . . . 16_556 ?
C14 C11 C12 C15 0.0 16_556 . . 16_556 ?
C15 C11 C12 C13 -7.3 16_556 . . . ?
C6 C11 C12 C13 165.5(8) 9 . . . ?
C6 C11 C12 C13 179.94(11) 16_556 . . . ?
C10 C11 C12 C13 -7.3 . . . . ?
C14 C11 C12 C13 -7.3 16_556 . . . ?
C15 C11 C12 C13 7.3(7) 16_556 . . 24 ?
C6 C11 C12 C13 -179.9(15) 9 . . 24 ?
C6 C11 C12 C13 -165.5(7) 16_556 . . 24 ?
C10 C11 C12 C13 7.3(7) . . . 24 ?
C14 C11 C12 C13 7.3(7) 16_556 . . 24 ?
C15 C11 C12 C6 -172.8(8) 16_556 . . 9 ?
C6 C11 C12 C6 14.4(8) 16_556 . . 9 ?
C10 C11 C12 C6 -172.8(8) . . . 9 ?
C14 C11 C12 C6 -172.8(8) 16_556 . . 9 ?
C15 C11 C12 C6 172.77(11) 16_556 . . 16_556 ?
C6 C11 C12 C6 -14.4(8) 9 . . 16_556 ?
C10 C11 C12 C6 172.79(11) . . . 16_556 ?
C14 C11 C12 C6 172.79(11) 16_556 . . 16_556 ?
C15 C11 C12 C5 180(100) 16_556 . . 16_556 ?
C6 C11 C12 C5 -7.2(5) 9 . . 16_556 ?
C6 C11 C12 C5 7.2(3) 16_556 . . 16_556 ?
C10 C11 C12 C5 180.0(2) . . . 16_556 ?
C14 C11 C12 C5 180.0(2) 16_556 . . 16_556 ?
C14 C12 C13 C13 38(4) 16_556 . . 24 ?
C15 C12 C13 C13 92.16(11) 16_556 . . 24 ?
C11 C12 C13 C13 93.7 . . . 24 ?
C6 C12 C13 C13 121.1(12) 9 . . 24 ?
C6 C12 C13 C13 93.8(2) 16_556 . . 24 ?
C5 C12 C13 C13 -100.7(6) 16_556 . . 24 ?
C15 C12 C13 C14 54(5) 16_556 . . 16_556 ?
C11 C12 C13 C14 55(4) . . . 16_556 ?
C13 C12 C13 C14 -38(4) 24 . . 16_556 ?
C6 C12 C13 C14 83(5) 9 . . 16_556 ?
C6 C12 C13 C14 55(5) 16_556 . . 16_556 ?
C5 C12 C13 C14 -139(5) 16_556 . . 16_556 ?
C14 C12 C13 C13 -44(4) 16_556 . . 16_556 ?
C15 C12 C13 C13 9.80(12) 16_556 . . 16_556 ?
C11 C12 C13 C13 11.3 . . . 16_556 ?
C13 C12 C13 C13 -82.4 24 . . 16_556 ?
C6 C12 C13 C13 38.8(12) 9 . . 16_556 ?
C6 C12 C13 C13 11.4(2) 16_556 . . 16_556 ?
C5 C12 C13 C13 177.0(6) 16_556 . . 16_556 ?
C14 C12 C13 C13 -15(4) 16_556 . . 9 ?
C15 C12 C13 C13 38.7(14) 16_556 . . 9 ?
C11 C12 C13 C13 40.2(14) . . . 9 ?
C13 C12 C13 C13 -53.4(13) 24 . . 9 ?
C6 C12 C13 C13 67.7(11) 9 . . 9 ?
C6 C12 C13 C13 40.4(15) 16_556 . . 9 ?
C5 C12 C13 C13 -154.1(19) 16_556 . . 9 ?
C14 C12 C13 C14 -41(4) 16_556 . . . ?
C15 C12 C13 C14 13.22(11) 16_556 . . . ?
C11 C12 C13 C14 14.7 . . . . ?
C13 C12 C13 C14 -78.9 24 . . . ?
C6 C12 C13 C14 42.2(12) 9 . . . ?
C6 C12 C13 C14 14.9(2) 16_556 . . . ?
C5 C12 C13 C14 -179.6(6) 16_556 . . . ?
C14 C12 C13 C15 -54(5) 16_556 . . 16_556 ?
C11 C12 C13 C15 1.50(11) . . . 16_556 ?
C13 C12 C13 C15 -92.16(12) 24 . . 16_556 ?
C6 C12 C13 C15 29.0(12) 9 . . 16_556 ?
C6 C12 C13 C15 1.64(13) 16_556 . . 16_556 ?
C5 C12 C13 C15 167.2(5) 16_556 . . 16_556 ?
C13 C13 C14 C13 107.0 24 . . 16_556 ?
C14 C13 C14 C13 180.0 16_556 . . 16_556 ?
C13 C13 C14 C13 56(2) 9 . . 16_556 ?
C12 C13 C14 C13 -174.0 . . . 16_556 ?
C15 C13 C14 C13 -167.6 16_556 . . 16_556 ?
C13 C13 C14 C13 51(2) 24 . . 9 ?
C14 C13 C14 C13 124(2) 16_556 . . 9 ?
C13 C13 C14 C13 -56(2) 16_556 . . 9 ?
C12 C13 C14 C13 130(2) . . . 9 ?
C15 C13 C14 C13 137(2) 16_556 . . 9 ?
C13 C13 C14 C12 -114.4(13) 24 . . 16_556 ?
C14 C13 C14 C12 -41.4(13) 16_556 . . 16_556 ?
C13 C13 C14 C12 138.6(13) 16_556 . . 16_556 ?
C13 C13 C14 C12 -166(3) 9 . . 16_556 ?
C12 C13 C14 C12 -35.3(13) . . . 16_556 ?
C15 C13 C14 C12 -28.9(12) 16_556 . . 16_556 ?
C14 C13 C14 C13 73.0 16_556 . . 24 ?
C13 C13 C14 C13 -107.0 16_556 . . 24 ?
C13 C13 C14 C13 -51(2) 9 . . 24 ?
C12 C13 C14 C13 79.1 . . . 24 ?
C15 C13 C14 C13 85.4 16_556 . . 24 ?
C13 C13 C14 C15 -93.9 24 . . . ?
C14 C13 C14 C15 -20.8 16_556 . . . ?
C13 C13 C14 C15 159.2 16_556 . . . ?
C13 C13 C14 C15 -145(2) 9 . . . ?
C12 C13 C14 C15 -14.8 . . . . ?
C15 C13 C14 C15 -8.4 16_556 . . . ?
C13 C13 C14 C14 -73.0 24 . . 16_556 ?
C13 C13 C14 C14 180.0 16_556 . . 16_556 ?
C13 C13 C14 C14 -124(2) 9 . . 16_556 ?
C12 C13 C14 C14 6.0 . . . 16_556 ?
C15 C13 C14 C14 12.4 16_556 . . 16_556 ?
C13 C13 C14 C11 -94.21(9) 24 . . 16_556 ?
C14 C13 C14 C11 -21.21(9) 16_556 . . 16_556 ?
C13 C13 C14 C11 158.80(9) 16_556 . . 16_556 ?
C13 C13 C14 C11 -145(2) 9 . . 16_556 ?
C12 C13 C14 C11 -15.16(9) . . . 16_556 ?
C15 C13 C14 C11 -8.8 16_556 . . 16_556 ?
C13 C14 C15 C11 -158.0(9) 16_556 . . 16_556 ?
C13 C14 C15 C11 158.0(19) 9 . . 16_556 ?
C12 C14 C15 C11 0.0 16_556 . . 16_556 ?
C13 C14 C15 C11 -172.5 . . . 16_556 ?
C13 C14 C15 C11 172.5(7) 24 . . 16_556 ?
C14 C14 C15 C11 -180.0 16_556 . . 16_556 ?
C13 C14 C15 C12 -158.0(9) 16_556 . . 16_556 ?
C13 C14 C15 C12 158.0(19) 9 . . 16_556 ?
C13 C14 C15 C12 -172.5 . . . 16_556 ?
C13 C14 C15 C12 172.5(7) 24 . . 16_556 ?
C14 C14 C15 C12 -180.0 16_556 . . 16_556 ?
C11 C14 C15 C12 0.0 16_556 . . 16_556 ?
C13 C14 C15 C6 -150.9(13) 16_556 . . 24 ?
C13 C14 C15 C6 165(3) 9 . . 24 ?
C12 C14 C15 C6 7.1(7) 16_556 . . 24 ?
C13 C14 C15 C6 -165.4(7) . . . 24 ?
C13 C14 C15 C6 179.6(15) 24 . . 24 ?
C14 C14 C15 C6 -172.9(7) 16_556 . . 24 ?
C11 C14 C15 C6 7.1(8) 16_556 . . 24 ?
C13 C14 C15 C6 -165.1(9) 16_556 . . . ?
C13 C14 C15 C6 150.9(19) 9 . . . ?
C12 C14 C15 C6 -7.1 16_556 . . . ?
C13 C14 C15 C6 -179.6 . . . . ?
C13 C14 C15 C6 165.4(7) 24 . . . ?
C14 C14 C15 C6 172.9 16_556 . . . ?
C11 C14 C15 C6 -7.1 16_556 . . . ?
C13 C14 C15 C10 22.0(9) 16_556 . . . ?
C13 C14 C15 C10 -22.0(19) 9 . . . ?
C12 C14 C15 C10 180.0 16_556 . . . ?
C13 C14 C15 C10 7.5 . . . . ?
C13 C14 C15 C10 -7.5(7) 24 . . . ?
C14 C14 C15 C10 0.0 16_556 . . . ?
C11 C14 C15 C10 180(100) 16_556 . . . ?
C13 C14 C15 C13 -44(2) 9 . . 16_556 ?
C12 C14 C15 C13 158.0(9) 16_556 . . 16_556 ?
C13 C14 C15 C13 -14.5(9) . . . 16_556 ?
C13 C14 C15 C13 -29.5(10) 24 . . 16_556 ?
C14 C14 C15 C13 -22.0(9) 16_556 . . 16_556 ?
C11 C14 C15 C13 158.0(9) 16_556 . . 16_556 ?
C13 C14 C15 C13 44(2) 16_556 . . 9 ?
C12 C14 C15 C13 -158.0(19) 16_556 . . 9 ?
C13 C14 C15 C13 29.5(19) . . . 9 ?
C13 C14 C15 C13 14.5(13) 24 . . 9 ?
C14 C14 C15 C13 22.0(19) 16_556 . . 9 ?
C11 C14 C15 C13 -158.0(19) 16_556 . . 9 ?
C6 C6 C15 C11 -84.5(5) 24 . . 16_556 ?
C7 C6 C15 C11 8.1(4) . . . 16_556 ?
C7 C6 C15 C11 -17.4(7) 24 . . 16_556 ?
C5 C6 C15 C11 -167.1(7) . . . 16_556 ?
C12 C6 C15 C11 -174.7(5) 16_556 . . 16_556 ?
C6 C6 C15 C12 90.14(10) 24 . . 16_556 ?
C11 C6 C15 C12 174.7(5) 16_556 . . 16_556 ?
C7 C6 C15 C12 -177.22(10) . . . 16_556 ?
C7 C6 C15 C12 157.2(7) 24 . . 16_556 ?
C5 C6 C15 C12 7.5(3) . . . 16_556 ?
C6 C6 C15 C14 93.8 24 . . . ?
C11 C6 C15 C14 178.3(5) 16_556 . . . ?
C7 C6 C15 C14 -173.6 . . . . ?
C7 C6 C15 C14 160.9(6) 24 . . . ?
C5 C6 C15 C14 11.2(4) . . . . ?
C12 C6 C15 C14 3.62(10) 16_556 . . . ?
C11 C6 C15 C6 84.5(5) 16_556 . . 24 ?
C7 C6 C15 C6 92.6 . . . 24 ?
C7 C6 C15 C6 67.1(6) 24 . . 24 ?
C5 C6 C15 C6 -82.6(4) . . . 24 ?
C12 C6 C15 C6 -90.14(10) 16_556 . . 24 ?
C6 C6 C15 C10 -93.4 24 . . . ?
C11 C6 C15 C10 -8.9(5) 16_556 . . . ?
C7 C6 C15 C10 -0.8 . . . . ?
C7 C6 C15 C10 -26.4(6) 24 . . . ?
C5 C6 C15 C10 -176.1(4) . . . . ?
C12 C6 C15 C10 176.41(10) 16_556 . . . ?
C6 C6 C15 C13 89.56(6) 24 . . 16_556 ?
C11 C6 C15 C13 174.1(5) 16_556 . . 16_556 ?
C7 C6 C15 C13 -177.80(7) . . . 16_556 ?
C7 C6 C15 C13 156.6(7) 24 . . 16_556 ?
C5 C6 C15 C13 7.0(3) . . . 16_556 ?
C12 C6 C15 C13 -0.6 16_556 . . 16_556 ?
C6 C6 C15 C13 101.6(6) 24 . . 9 ?
C11 C6 C15 C13 -173.9(9) 16_556 . . 9 ?
C7 C6 C15 C13 -165.8(6) . . . 9 ?
C7 C6 C15 C13 168.7(13) 24 . . 9 ?
C5 C6 C15 C13 19.0(3) . . . 9 ?
C12 C6 C15 C13 11.4(6) 16_556 . . 9 ?
C11 C10 C15 C11 180.0 . . . 16_556 ?
C9 C10 C15 C11 10.7(7) 24 . . 16_556 ?
C9 C10 C15 C11 -10.7 . . . 16_556 ?
C9 C10 C15 C11 14.7(9) 9 . . 16_556 ?
C9 C10 C15 C11 -14.72(17) 16_556 . . 16_556 ?
C15 C10 C15 C11 180.0 16_556 . . 16_556 ?
C11 C10 C15 C12 -180(100) 16_556 . . 16_556 ?
C11 C10 C15 C12 0.0 . . . 16_556 ?
C9 C10 C15 C12 -169.3(7) 24 . . 16_556 ?
C9 C10 C15 C12 169.3 . . . 16_556 ?
C9 C10 C15 C12 -165.3(9) 9 . . 16_556 ?
C9 C10 C15 C12 165.29(17) 16_556 . . 16_556 ?
C15 C10 C15 C12 0.0 16_556 . . 16_556 ?
C11 C10 C15 C14 180.0 16_556 . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C9 C10 C15 C14 -169.3(7) 24 . . . ?
C9 C10 C15 C14 169.3 . . . . ?
C9 C10 C15 C14 -165.3(9) 9 . . . ?
C9 C10 C15 C14 165.28(17) 16_556 . . . ?
C15 C10 C15 C14 0.0 16_556 . . . ?
C11 C10 C15 C6 -6.9(7) 16_556 . . 24 ?
C11 C10 C15 C6 173.1(7) . . . 24 ?
C9 C10 C15 C6 3.7 24 . . 24 ?
C9 C10 C15 C6 -17.6(7) . . . 24 ?
C9 C10 C15 C6 7.8(2) 9 . . 24 ?
C9 C10 C15 C6 -21.6(7) 16_556 . . 24 ?
C15 C10 C15 C6 173.1(7) 16_556 . . 24 ?
C11 C10 C15 C6 6.9 16_556 . . . ?
C11 C10 C15 C6 -173.1 . . . . ?
C9 C10 C15 C6 17.6(7) 24 . . . ?
C9 C10 C15 C6 -3.7 . . . . ?
C9 C10 C15 C6 21.6(9) 9 . . . ?
C9 C10 C15 C6 -7.79(17) 16_556 . . . ?
C15 C10 C15 C6 -173.1 16_556 . . . ?
C11 C10 C15 C13 -175.4 16_556 . . 16_556 ?
C11 C10 C15 C13 4.6 . . . 16_556 ?
C9 C10 C15 C13 -164.7(7) 24 . . 16_556 ?
C9 C10 C15 C13 174.0 . . . 16_556 ?
C9 C10 C15 C13 -160.6(9) 9 . . 16_556 ?
C9 C10 C15 C13 169.9(2) 16_556 . . 16_556 ?
C15 C10 C15 C13 4.6 16_556 . . 16_556 ?
C11 C10 C15 C13 175.4(5) 16_556 . . 9 ?
C11 C10 C15 C13 -4.6(5) . . . 9 ?
C9 C10 C15 C13 -174.0(11) 24 . . 9 ?
C9 C10 C15 C13 164.7(5) . . . 9 ?
C9 C10 C15 C13 -169.9(13) 9 . . 9 ?
C9 C10 C15 C13 160.6(5) 16_556 . . 9 ?
C15 C10 C15 C13 -4.6(5) 16_556 . . 9 ?

_refine_diff_density_max         0.565
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.076



# end Validation Reply Form
# 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 -0.037 -0.023 -0.001 4919 1038 ' '
_platon_squeeze_details          
; the residual electron density of 1038 electrons per unit cell was tentatively assigned to 4 DMF and 2 H2O, which were mainly established according to the elemental analysis
;

_vrf_CHEMW03_ZJNU-74             
;
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           943.88
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   26.00  312.29
           Cu       63.55    2.00  127.09
           H         1.01   16.00   16.13
           N        14.01    0.00    0.00
           O        16.00   10.00  159.99
           Calculated formula weight              615.50

RESPONSE: The empirical formula contains the lattice molecules.
;

_vrf_PLAT026_ZJNU-74             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..         35 %
RESPONSE: We made several attempts to obtain better quality data for
this structure; however, crystal had very weak diffraction.
;


_vrf_PLAT084_ZJNU-74             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE: We made several attempts to obtain better quality data for
this structure; however, due to disorder, poor crystal
quality etc. the wR2 value is high. We are confidant the structural
characterization is valid.
;

_vrf_PLAT220_ZJNU-74             
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range       10.0 Ratio
RESPONSE: Quality of the data is not enough to get good anisotropic
displacement parameters.
;

_vrf_PLAT241_ZJNU-74             
;
PROBLEM:  High   'MainMol' Ueq as Compared to Neighbors of         C5 Check 
RESPONSE: Quality of the data is not enough to get
low anisotropic displacement parameters.
;

_vrf_PLAT242_ZJNU-74             
;
PROBLEM:  Low    'MainMol' Ueq as Compared to Neighbors of        C10 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.
;

_vrf_PLAT341_ZJNU-74             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.018 Ang. 
RESPONSE: Quality of the data is not enough to get high precision bond length.
;
