# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1058417'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H5 Cu O5, 3(C3 H7 N O), 3.5(H2 O)'
_chemical_formula_sum            'C21 H33 Cu N3 O11.5'
_chemical_formula_weight         575

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   r-3m




loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'x, x-y, z'
'-x+y, y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'

_cell_length_a                   18.4830(17)
_cell_length_b                   18.4830(17)
_cell_length_c                   46.758(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     13833(4)
_cell_formula_units_Z            18
_cell_measurement_temperature    150
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2628
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  2.1075
_exptl_absorpt_correction_T_max  21.966
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       '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            35186
_diffrn_reflns_av_R_equivalents  0.4795
_diffrn_reflns_av_unetI/netI     0.2103
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3006
_reflns_number_gt                1923
_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)+(0.1320P)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         3006
_refine_ls_number_parameters     124
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.1081
_refine_ls_wR_factor_ref         0.2771
_refine_ls_wR_factor_gt          0.2625
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.38183(5) 0.19092(3) 0.189753(18) 0.0592(5) Uani 1 2 d S . .
O1 O 0.4438(2) 0.2961(3) 0.16876(9) 0.0767(14) Uani 1 1 d . A -1
O2 O 0.3624(3) 0.2546(3) 0.13003(9) 0.0816(15) Uani 1 1 d . . -1
O1W O 0.4509(6) 0.2254(3) 0.22882(18) 0.142(4) Uani 1 2 d S A .
C1 C 0.4259(4) 0.3068(5) 0.14339(13) 0.079(2) Uani 1 1 d . . .
C2 C 0.4839(4) 0.3850(5) 0.12959(13) 0.076(2) Uani 1 1 d D A .
C3 C 0.5554(3) 0.4446(3) 0.14344(18) 0.071(3) Uani 1 2 d SD . .
H3 H 0.5637 0.4363 0.1625 0.085 Uiso 1 2 calc SR A .
C4 C 0.4711(5) 0.3986(5) 0.10124(15) 0.092(3) Uani 1 1 d D . .
H4 H 0.4233 0.3592 0.0918 0.110 Uiso 1 1 calc R A .
C5 C 0.5294(4) 0.4706(4) 0.0868(2) 0.096(4) Uani 1 2 d SD . .
C6 C 0.5155(15) 0.4845(15) 0.0579(4) 0.145(12) Uani 0.50 2 d SPD . .
C7 C 0.5087(11) 0.4913(11) 0.0333(4) 0.145(12) Uani 0.50 2 d SPD . .
C8 C 0.5000 0.5000 0.0000 0.185(12) Uani 1 4 d SDU . .
C9 C 0.4634(15) 0.4303(11) -0.0176(4) 0.160(19) Uani 0.25 1 d PDU . .
H9 H 0.4431 0.3755 -0.0097 0.192 Uiso 0.25 1 d PR . .
C10 C 0.4545(19) 0.4420(13) -0.0466(4) 0.108(11) Uani 0.25 1 d PDU . .
H10 H 0.4297 0.3950 -0.0593 0.129 Uiso 0.25 1 d PR A .
C11 C 0.4792(12) 0.5208(12) -0.0563(4) 0.095(10) Uani 0.50 2 d SPD . .
C12 C 0.517(2) 0.5891(13) -0.0389(5) 0.121(13) Uani 0.25 1 d PDU . .
H12 H 0.5371 0.6438 -0.0468 0.145 Uiso 0.25 1 d PR A .
C13 C 0.533(2) 0.5799(10) -0.0104(5) 0.155(12) Uani 0.25 1 d PDU . .
H13 H 0.5635 0.6278 0.0017 0.186 Uiso 0.25 1 d PR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.946(5) 25 ?
Cu1 O2 1.946(5) 11 ?
Cu1 O1 1.957(4) 23 ?
Cu1 O1 1.957(4) . ?
Cu1 O1W 2.135(6) . ?
Cu1 Cu1 2.6592(17) 25 ?
O1 C1 1.273(7) . ?
O2 C1 1.252(8) . ?
O2 Cu1 1.946(5) 25 ?
C1 C2 1.451(10) . ?
C2 C3 1.387(8) . ?
C2 C4 1.390(9) . ?
C3 C2 1.387(8) 22_665 ?
C3 H3 0.9300 . ?
C4 C5 1.398(9) . ?
C4 H4 0.9300 . ?
C5 C4 1.398(9) 22_665 ?
C5 C6 1.421(16) . ?
C5 C11 1.45(2) 19_665 ?
C6 C11 0.18(8) 19_665 ?
C6 C7 1.175(17) . ?
C6 C10 1.30(4) 4 ?
C6 C10 1.30(4) 19_665 ?
C6 C12 1.48(5) 19_665 ?
C6 C12 1.48(5) 4 ?
C7 C11 1.15(3) 19_665 ?
C7 C10 1.24(3) 4 ?
C7 C10 1.24(3) 19_665 ?
C7 C12 1.34(3) 19_665 ?
C7 C12 1.34(3) 4 ?
C7 C9 1.47(3) 4 ?
C7 C9 1.47(3) 19_665 ?
C7 C13 1.57(3) 19_665 ?
C7 C13 1.57(3) 4 ?
C7 C8 1.579(18) . ?
C8 C13 1.375(16) 19_665 ?
C8 C13 1.375(16) 4 ?
C8 C13 1.375(16) . ?
C8 C13 1.375(16) 22_665 ?
C8 C9 1.386(16) 4 ?
C8 C9 1.386(16) 19_665 ?
C8 C9 1.386(16) . ?
C8 C9 1.386(16) 22_665 ?
C8 C7 1.579(18) 19_665 ?
C9 C13 1.33(3) 19_665 ?
C9 C13 1.33(4) 22_665 ?
C9 C10 1.395(16) . ?
C9 C7 1.47(3) 19_665 ?
C9 C12 1.95(3) 22_665 ?
C9 C9 1.96(4) 4 ?
C9 C9 1.96(4) 22_665 ?
C9 H9 0.9599 . ?
C10 C7 1.24(3) 19_665 ?
C10 C6 1.30(4) 19_665 ?
C10 C11 1.368(16) . ?
C10 C12 1.40(4) 22_665 ?
C10 C10 1.91(5) 22_665 ?
C10 C13 1.95(4) 22_665 ?
C10 H10 0.9601 . ?
C11 C6 0.18(8) 19_665 ?
C11 C7 1.15(3) 19_665 ?
C11 C12 1.366(16) 22_665 ?
C11 C12 1.366(16) . ?
C11 C10 1.368(16) 22_665 ?
C11 C5 1.45(2) 19_665 ?
C12 C7 1.34(3) 19_665 ?
C12 C10 1.40(4) 22_665 ?
C12 C13 1.392(16) . ?
C12 C6 1.48(5) 19_665 ?
C12 C9 1.95(3) 22_665 ?
C12 C12 1.97(5) 22_665 ?
C12 H12 0.9599 . ?
C13 C9 1.33(3) 19_665 ?
C13 C9 1.33(4) 22_665 ?
C13 C7 1.57(3) 19_665 ?
C13 C13 1.80(5) 4 ?
C13 C10 1.95(4) 22_665 ?
C13 H13 0.9602 . ?

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 88.4(3) 25 11 ?
O2 Cu1 O1 89.9(2) 25 23 ?
O2 Cu1 O1 167.40(18) 11 23 ?
O2 Cu1 O1 167.40(18) 25 . ?
O2 Cu1 O1 89.9(2) 11 . ?
O1 Cu1 O1 89.0(3) 23 . ?
O2 Cu1 O1W 93.0(2) 25 . ?
O2 Cu1 O1W 93.0(2) 11 . ?
O1 Cu1 O1W 99.6(2) 23 . ?
O1 Cu1 O1W 99.6(2) . . ?
O2 Cu1 Cu1 83.79(13) 25 25 ?
O2 Cu1 Cu1 83.78(13) 11 25 ?
O1 Cu1 Cu1 83.62(13) 23 25 ?
O1 Cu1 Cu1 83.62(13) . 25 ?
O1W Cu1 Cu1 175.5(3) . 25 ?
C1 O1 Cu1 123.6(5) . . ?
C1 O2 Cu1 124.5(5) . 25 ?
O2 C1 O1 124.2(7) . . ?
O2 C1 C2 119.1(6) . . ?
O1 C1 C2 116.7(6) . . ?
C3 C2 C4 118.8(7) . . ?
C3 C2 C1 121.2(6) . . ?
C4 C2 C1 119.8(6) . . ?
C2 C3 C2 121.7(9) . 22_665 ?
C2 C3 H3 119.1 . . ?
C2 C3 H3 119.1 22_665 . ?
C2 C4 C5 120.8(7) . . ?
C2 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C4 118.9(9) 22_665 . ?
C4 C5 C6 120.5(5) 22_665 . ?
C4 C5 C6 120.5(5) . . ?
C4 C5 C11 120.3(5) 22_665 19_665 ?
C4 C5 C11 120.3(5) . 19_665 ?
C6 C5 C11 7(3) . 19_665 ?
C11 C6 C7 77(9) 19_665 . ?
C11 C6 C10 109(6) 19_665 4 ?
C7 C6 C10 59.8(15) . 4 ?
C11 C6 C10 109(6) 19_665 19_665 ?
C7 C6 C10 59.8(15) . 19_665 ?
C10 C6 C10 95(4) 4 19_665 ?
C11 C6 C5 96(10) 19_665 . ?
C7 C6 C5 172(5) . . ?
C10 C6 C5 123.9(17) 4 . ?
C10 C6 C5 123.9(17) 19_665 . ?
C11 C6 C12 50(5) 19_665 19_665 ?
C7 C6 C12 59.4(17) . 19_665 ?
C10 C6 C12 60.0(18) 4 19_665 ?
C10 C6 C12 118.7(18) 19_665 19_665 ?
C5 C6 C12 116(2) . 19_665 ?
C11 C6 C12 50(5) 19_665 4 ?
C7 C6 C12 59.4(17) . 4 ?
C10 C6 C12 118.7(18) 4 4 ?
C10 C6 C12 60.0(19) 19_665 4 ?
C5 C6 C12 116(2) . 4 ?
C12 C6 C12 83(4) 19_665 4 ?
C11 C7 C6 9(4) 19_665 . ?
C11 C7 C10 69.9(15) 19_665 4 ?
C6 C7 C10 65(2) . 4 ?
C11 C7 C10 69.9(15) 19_665 19_665 ?
C6 C7 C10 65(2) . 19_665 ?
C10 C7 C10 101(4) 4 19_665 ?
C11 C7 C12 66.1(14) 19_665 19_665 ?
C6 C7 C12 72(2) . 19_665 ?
C10 C7 C12 65(2) 4 19_665 ?
C10 C7 C12 136.0(19) 19_665 19_665 ?
C11 C7 C12 66.1(14) 19_665 4 ?
C6 C7 C12 72(2) . 4 ?
C10 C7 C12 136.0(19) 4 4 ?
C10 C7 C12 65(2) 19_665 4 ?
C12 C7 C12 94(4) 19_665 4 ?
C11 C7 C9 130.9(18) 19_665 4 ?
C6 C7 C9 126(2) . 4 ?
C10 C7 C9 61.4(12) 4 4 ?
C10 C7 C9 124(4) 19_665 4 ?
C12 C7 C9 88.1(16) 19_665 4 ?
C12 C7 C9 161(3) 4 4 ?
C11 C7 C9 130.9(18) 19_665 19_665 ?
C6 C7 C9 126(2) . 19_665 ?
C10 C7 C9 124(4) 4 19_665 ?
C10 C7 C9 61.4(12) 19_665 19_665 ?
C12 C7 C9 161(3) 19_665 19_665 ?
C12 C7 C9 88.1(16) 4 19_665 ?
C9 C7 C9 84(2) 4 19_665 ?
C11 C7 C13 123(2) 19_665 19_665 ?
C6 C7 C13 128(2) . 19_665 ?
C10 C7 C13 87.1(18) 4 19_665 ?
C10 C7 C13 167.1(18) 19_665 19_665 ?
C12 C7 C13 56.6(12) 19_665 19_665 ?
C12 C7 C13 115(4) 4 19_665 ?
C9 C7 C13 52.0(18) 4 19_665 ?
C9 C7 C13 105.8(15) 19_665 19_665 ?
C11 C7 C13 123(2) 19_665 4 ?
C6 C7 C13 128(2) . 4 ?
C10 C7 C13 167.1(18) 4 4 ?
C10 C7 C13 87.1(18) 19_665 4 ?
C12 C7 C13 115(4) 19_665 4 ?
C12 C7 C13 56.6(12) 4 4 ?
C9 C7 C13 105.8(15) 4 4 ?
C9 C7 C13 52.0(18) 19_665 4 ?
C13 C7 C13 83(3) 19_665 4 ?
C11 C7 C8 170(4) 19_665 . ?
C6 C7 C8 179(4) . . ?
C10 C7 C8 115.3(15) 4 . ?
C10 C7 C8 115.3(15) 19_665 . ?
C12 C7 C8 108.0(19) 19_665 . ?
C12 C7 C8 108.0(19) 4 . ?
C9 C7 C8 54.0(9) 4 . ?
C9 C7 C8 54.0(9) 19_665 . ?
C13 C7 C8 51.8(10) 19_665 . ?
C13 C7 C8 51.8(10) 4 . ?
C13 C8 C13 98(3) 19_665 4 ?
C13 C8 C13 180.0(18) 19_665 . ?
C13 C8 C13 82(3) 4 . ?
C13 C8 C13 82(3) 19_665 22_665 ?
C13 C8 C13 180.0(18) 4 22_665 ?
C13 C8 C13 98(3) . 22_665 ?
C13 C8 C9 58(2) 19_665 4 ?
C13 C8 C9 122.5(12) 4 4 ?
C13 C8 C9 122(2) . 4 ?
C13 C8 C9 57.5(12) 22_665 4 ?
C13 C8 C9 122.5(12) 19_665 19_665 ?
C13 C8 C9 58(2) 4 19_665 ?
C13 C8 C9 57.5(12) . 19_665 ?
C13 C8 C9 122(2) 22_665 19_665 ?
C9 C8 C9 90(2) 4 19_665 ?
C13 C8 C9 57.5(12) 19_665 . ?
C13 C8 C9 122(2) 4 . ?
C13 C8 C9 122.5(12) . . ?
C13 C8 C9 58(2) 22_665 . ?
C9 C8 C9 90(2) 4 . ?
C9 C8 C9 180.0(16) 19_665 . ?
C13 C8 C9 122(2) 19_665 22_665 ?
C13 C8 C9 57.5(12) 4 22_665 ?
C13 C8 C9 58(2) . 22_665 ?
C13 C8 C9 122.5(12) 22_665 22_665 ?
C9 C8 C9 180.0(16) 4 22_665 ?
C9 C8 C9 90(2) 19_665 22_665 ?
C9 C8 C9 90(2) . 22_665 ?
C13 C8 C7 63.6(12) 19_665 . ?
C13 C8 C7 63.6(12) 4 . ?
C13 C8 C7 116.4(12) . . ?
C13 C8 C7 116.4(12) 22_665 . ?
C9 C8 C7 58.9(11) 4 . ?
C9 C8 C7 58.9(11) 19_665 . ?
C9 C8 C7 121.1(11) . . ?
C9 C8 C7 121.1(11) 22_665 . ?
C13 C8 C7 116.4(12) 19_665 19_665 ?
C13 C8 C7 116.4(12) 4 19_665 ?
C13 C8 C7 63.6(12) . 19_665 ?
C13 C8 C7 63.6(12) 22_665 19_665 ?
C9 C8 C7 121.1(11) 4 19_665 ?
C9 C8 C7 121.1(11) 19_665 19_665 ?
C9 C8 C7 58.9(11) . 19_665 ?
C9 C8 C7 58.9(11) 22_665 19_665 ?
C7 C8 C7 180.0(14) . 19_665 ?
C13 C9 C13 85(2) 19_665 22_665 ?
C13 C9 C8 60.8(12) 19_665 . ?
C13 C9 C8 60.7(14) 22_665 . ?
C13 C9 C10 176(2) 19_665 . ?
C13 C9 C10 91.0(14) 22_665 . ?
C8 C9 C10 118.2(13) . . ?
C13 C9 C7 127.9(19) 19_665 19_665 ?
C13 C9 C7 68(2) 22_665 19_665 ?
C8 C9 C7 67.1(11) . 19_665 ?
C10 C9 C7 51.1(12) . 19_665 ?
C13 C9 C12 131(2) 19_665 22_665 ?
C13 C9 C12 45.4(11) 22_665 22_665 ?
C8 C9 C12 88.5(14) . 22_665 ?
C10 C9 C12 45.6(11) . 22_665 ?
C7 C9 C12 43.3(13) 19_665 22_665 ?
C13 C9 C9 42.8(17) 19_665 4 ?
C13 C9 C9 42.6(12) 22_665 4 ?
C8 C9 C9 45.1(10) . 4 ?
C10 C9 C9 133.4(16) . 4 ?
C7 C9 C9 96.9(19) 19_665 4 ?
C12 C9 C9 87.8(17) 22_665 4 ?
C13 C9 C9 92.5(15) 19_665 22_665 ?
C13 C9 C9 92.5(15) 22_665 22_665 ?
C8 C9 C9 44.9(10) . 22_665 ?
C10 C9 C9 89.0(9) . 22_665 ?
C7 C9 C9 48.0(11) 19_665 22_665 ?
C12 C9 C9 90.0(10) 22_665 22_665 ?
C9 C9 C9 90.000(2) 4 22_665 ?
C13 C9 H9 59.5 19_665 . ?
C13 C9 H9 115.3 22_665 . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 121.4 . . ?
C7 C9 H9 172.6 19_665 . ?
C12 C9 H9 133.5 22_665 . ?
C9 C9 H9 89.4 4 . ?
C9 C9 H9 136.4 22_665 . ?
C7 C10 C6 55.2(15) 19_665 19_665 ?
C7 C10 C11 52.0(14) 19_665 . ?
C6 C10 C11 7(3) 19_665 . ?
C7 C10 C12 61(2) 19_665 22_665 ?
C6 C10 C12 66(3) 19_665 22_665 ?
C11 C10 C12 59.2(13) . 22_665 ?
C7 C10 C9 67.5(14) 19_665 . ?
C6 C10 C9 122.6(17) 19_665 . ?
C11 C10 C9 119.2(14) . . ?
C12 C10 C9 88.9(13) 22_665 . ?
C7 C10 C10 39.4(19) 19_665 22_665 ?
C6 C10 C10 42.5(18) 19_665 22_665 ?
C11 C10 C10 45.6(13) . 22_665 ?
C12 C10 C10 91.1(16) 22_665 22_665 ?
C9 C10 C10 91.0(9) . 22_665 ?
C7 C10 C13 53.5(15) 19_665 22_665 ?
C6 C10 C13 97(3) 19_665 22_665 ?
C11 C10 C13 90.5(15) . 22_665 ?
C12 C10 C13 45.6(11) 22_665 22_665 ?
C9 C10 C13 43.3(11) . 22_665 ?
C10 C10 C13 92.4(10) 22_665 22_665 ?
C7 C10 H10 171.8 19_665 . ?
C6 C10 H10 117.1 19_665 . ?
C11 C10 H10 120.7 . . ?
C12 C10 H10 120.3 22_665 . ?
C9 C10 H10 120.1 . . ?
C10 C10 H10 133.8 22_665 . ?
C13 C10 H10 133.8 22_665 . ?
C6 C11 C7 94(10) 19_665 19_665 ?
C6 C11 C12 124(5) 19_665 22_665 ?
C7 C11 C12 63.8(16) 19_665 22_665 ?
C6 C11 C12 124(5) 19_665 . ?
C7 C11 C12 63.8(16) 19_665 . ?
C12 C11 C12 92(3) 22_665 . ?
C6 C11 C10 64(6) 19_665 22_665 ?
C7 C11 C10 58.1(14) 19_665 22_665 ?
C12 C11 C10 121.9(13) 22_665 22_665 ?
C12 C11 C10 61.4(18) . 22_665 ?
C6 C11 C10 64(6) 19_665 . ?
C7 C11 C10 58.1(14) 19_665 . ?
C12 C11 C10 61.4(18) 22_665 . ?
C12 C11 C10 121.9(13) . . ?
C10 C11 C10 89(3) 22_665 . ?
C6 C11 C5 77(9) 19_665 19_665 ?
C7 C11 C5 171(4) 19_665 19_665 ?
C12 C11 C5 121.2(15) 22_665 19_665 ?
C12 C11 C5 121.2(15) . 19_665 ?
C10 C11 C5 116.7(17) 22_665 19_665 ?
C10 C11 C5 116.7(17) . 19_665 ?
C7 C12 C11 50.1(13) 19_665 . ?
C7 C12 C10 54(2) 19_665 22_665 ?
C11 C12 C10 59.3(13) . 22_665 ?
C7 C12 C13 69.9(14) 19_665 . ?
C11 C12 C13 120.1(14) . . ?
C10 C12 C13 89(2) 22_665 . ?
C7 C12 C6 49.0(14) 19_665 19_665 ?
C11 C12 C6 6(3) . 19_665 ?
C10 C12 C6 54(3) 22_665 19_665 ?
C13 C12 C6 118.6(18) . 19_665 ?
C7 C12 C9 48.6(14) 19_665 22_665 ?
C11 C12 C9 89.9(14) . 22_665 ?
C10 C12 C9 45.5(11) 22_665 22_665 ?
C13 C12 C9 43.0(17) . 22_665 ?
C6 C12 C9 86(2) 19_665 22_665 ?
C7 C12 C12 42.8(19) 19_665 22_665 ?
C11 C12 C12 44.0(15) . 22_665 ?
C10 C12 C12 88.9(16) 22_665 22_665 ?
C13 C12 C12 92.3(14) . 22_665 ?
C6 C12 C12 48.3(18) 19_665 22_665 ?
C9 C12 C12 90.0(10) 22_665 22_665 ?
C7 C12 H12 168.4 19_665 . ?
C11 C12 H12 119.5 . . ?
C10 C12 H12 118.4 22_665 . ?
C13 C12 H12 120.3 . . ?
C6 C12 H12 120.1 19_665 . ?
C9 C12 H12 134.1 22_665 . ?
C12 C12 H12 135.8 22_665 . ?
C9 C13 C9 95(2) 19_665 22_665 ?
C9 C13 C8 61.7(12) 19_665 . ?
C9 C13 C8 61.5(14) 22_665 . ?
C9 C13 C12 172(4) 19_665 . ?
C9 C13 C12 92(2) 22_665 . ?
C8 C13 C12 117.6(14) . . ?
C9 C13 C7 126.2(17) 19_665 19_665 ?
C9 C13 C7 60(2) 22_665 19_665 ?
C8 C13 C7 64.6(10) . 19_665 ?
C12 C13 C7 53.5(12) . 19_665 ?
C9 C13 C13 47.5(14) 19_665 4 ?
C9 C13 C13 47.3(19) 22_665 4 ?
C8 C13 C13 49.1(14) . 4 ?
C12 C13 C13 139(3) . 4 ?
C7 C13 C13 96(3) 19_665 4 ?
C9 C13 C10 140(2) 19_665 22_665 ?
C9 C13 C10 45.8(12) 22_665 22_665 ?
C8 C13 C10 90.2(15) . 22_665 ?
C12 C13 C10 45.9(15) . 22_665 ?
C7 C13 C10 39.4(13) 19_665 22_665 ?
C13 C13 C10 93(3) 4 22_665 ?
C9 C13 H13 60.2 19_665 . ?
C9 C13 H13 116.9 22_665 . ?
C8 C13 H13 121.4 . . ?
C12 C13 H13 121.0 . . ?
C7 C13 H13 172.1 19_665 . ?
C13 C13 H13 85.4 4 . ?
C10 C13 H13 132.9 22_665 . ?

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 Cu1 O1 C1 -5.0(12) 25 . . . ?
O2 Cu1 O1 C1 -87.4(6) 11 . . . ?
O1 Cu1 O1 C1 80.1(6) 23 . . . ?
O1W Cu1 O1 C1 179.6(6) . . . . ?
Cu1 Cu1 O1 C1 -3.6(5) 25 . . . ?
Cu1 O2 C1 O1 -6.9(11) 25 . . . ?
Cu1 O2 C1 C2 173.2(5) 25 . . . ?
Cu1 O1 C1 O2 7.2(11) . . . . ?
Cu1 O1 C1 C2 -172.8(4) . . . . ?
O2 C1 C2 C3 -179.5(7) . . . . ?
O1 C1 C2 C3 0.5(11) . . . . ?
O2 C1 C2 C4 -4.2(11) . . . . ?
O1 C1 C2 C4 175.8(6) . . . . ?
C4 C2 C3 C2 -1.2(13) . . . 22_665 ?
C1 C2 C3 C2 174.1(6) . . . 22_665 ?
C3 C2 C4 C5 0.3(11) . . . . ?
C1 C2 C4 C5 -175.1(8) . . . . ?
C2 C4 C5 C4 0.5(16) . . . 22_665 ?
C2 C4 C5 C6 -179(2) . . . . ?
C2 C4 C5 C11 172(2) . . . 19_665 ?
C4 C5 C6 C11 90.2(17) 22_665 . . 19_665 ?
C4 C5 C6 C11 -90.2(16) . . . 19_665 ?
C4 C5 C6 C7 90.2(16) 22_665 . . . ?
C4 C5 C6 C7 -90.2(17) . . . . ?
C11 C5 C6 C7 0.00(4) 19_665 . . . ?
C4 C5 C6 C10 -153(3) 22_665 . . 4 ?
C4 C5 C6 C10 27(6) . . . 4 ?
C11 C5 C6 C10 117(4) 19_665 . . 4 ?
C4 C5 C6 C10 -27(6) 22_665 . . 19_665 ?
C4 C5 C6 C10 153(3) . . . 19_665 ?
C11 C5 C6 C10 -117(4) 19_665 . . 19_665 ?
C4 C5 C6 C12 138(2) 22_665 . . 19_665 ?
C4 C5 C6 C12 -43(4) . . . 19_665 ?
C11 C5 C6 C12 47(3) 19_665 . . 19_665 ?
C4 C5 C6 C12 43(4) 22_665 . . 4 ?
C4 C5 C6 C12 -138(2) . . . 4 ?
C11 C5 C6 C12 -47(3) 19_665 . . 4 ?
C10 C6 C7 C11 -121(2) 4 . . 19_665 ?
C10 C6 C7 C11 121(2) 19_665 . . 19_665 ?
C5 C6 C7 C11 0.00(9) . . . 19_665 ?
C12 C6 C7 C11 -51(2) 19_665 . . 19_665 ?
C12 C6 C7 C11 51(2) 4 . . 19_665 ?
C11 C6 C7 C10 121(2) 19_665 . . 4 ?
C10 C6 C7 C10 -117(5) 19_665 . . 4 ?
C5 C6 C7 C10 121(2) . . . 4 ?
C12 C6 C7 C10 71(2) 19_665 . . 4 ?
C12 C6 C7 C10 172(4) 4 . . 4 ?
C11 C6 C7 C10 -121(2) 19_665 . . 19_665 ?
C10 C6 C7 C10 117(5) 4 . . 19_665 ?
C5 C6 C7 C10 -121(2) . . . 19_665 ?
C12 C6 C7 C10 -172(4) 19_665 . . 19_665 ?
C12 C6 C7 C10 -71(2) 4 . . 19_665 ?
C11 C6 C7 C12 51(2) 19_665 . . 19_665 ?
C10 C6 C7 C12 -71(2) 4 . . 19_665 ?
C10 C6 C7 C12 172(4) 19_665 . . 19_665 ?
C5 C6 C7 C12 51(2) . . . 19_665 ?
C12 C6 C7 C12 101(4) 4 . . 19_665 ?
C11 C6 C7 C12 -51(2) 19_665 . . 4 ?
C10 C6 C7 C12 -172(4) 4 . . 4 ?
C10 C6 C7 C12 71(2) 19_665 . . 4 ?
C5 C6 C7 C12 -51(2) . . . 4 ?
C12 C6 C7 C12 -101(4) 19_665 . . 4 ?
C11 C6 C7 C9 124(3) 19_665 . . 4 ?
C10 C6 C7 C9 2(3) 4 . . 4 ?
C10 C6 C7 C9 -115(5) 19_665 . . 4 ?
C5 C6 C7 C9 124(3) . . . 4 ?
C12 C6 C7 C9 73(4) 19_665 . . 4 ?
C12 C6 C7 C9 174(4) 4 . . 4 ?
C11 C6 C7 C9 -124(3) 19_665 . . 19_665 ?
C10 C6 C7 C9 115(5) 4 . . 19_665 ?
C10 C6 C7 C9 -2(3) 19_665 . . 19_665 ?
C5 C6 C7 C9 -124(3) . . . 19_665 ?
C12 C6 C7 C9 -174(4) 19_665 . . 19_665 ?
C12 C6 C7 C9 -73(4) 4 . . 19_665 ?
C11 C6 C7 C13 57(4) 19_665 . . 19_665 ?
C10 C6 C7 C13 -64(4) 4 . . 19_665 ?
C10 C6 C7 C13 179(5) 19_665 . . 19_665 ?
C5 C6 C7 C13 57(4) . . . 19_665 ?
C12 C6 C7 C13 7(4) 19_665 . . 19_665 ?
C12 C6 C7 C13 108(5) 4 . . 19_665 ?
C11 C6 C7 C13 -57(4) 19_665 . . 4 ?
C10 C6 C7 C13 -179(5) 4 . . 4 ?
C10 C6 C7 C13 64(4) 19_665 . . 4 ?
C5 C6 C7 C13 -57(4) . . . 4 ?
C12 C6 C7 C13 -108(5) 19_665 . . 4 ?
C12 C6 C7 C13 -7(4) 4 . . 4 ?
C11 C6 C7 C8 0.0(9) 19_665 . . . ?
C10 C6 C7 C8 -121(2) 4 . . . ?
C10 C6 C7 C8 121(3) 19_665 . . . ?
C5 C6 C7 C8 0.0(9) . . . . ?
C12 C6 C7 C8 -51(2) 19_665 . . . ?
C12 C6 C7 C8 51(3) 4 . . . ?
C11 C7 C8 C13 58(2) 19_665 . . 19_665 ?
C6 C7 C8 C13 57.5(19) . . . 19_665 ?
C10 C7 C8 C13 -64(3) 4 . . 19_665 ?
C10 C7 C8 C13 179(4) 19_665 . . 19_665 ?
C12 C7 C8 C13 7(3) 19_665 . . 19_665 ?
C12 C7 C8 C13 108(4) 4 . . 19_665 ?
C9 C7 C8 C13 -67(2) 4 . . 19_665 ?
C9 C7 C8 C13 -178(3) 19_665 . . 19_665 ?
C13 C7 C8 C13 115(4) 4 . . 19_665 ?
C11 C7 C8 C13 -58(2) 19_665 . . 4 ?
C6 C7 C8 C13 -58(3) . . . 4 ?
C10 C7 C8 C13 -179(4) 4 . . 4 ?
C10 C7 C8 C13 64(3) 19_665 . . 4 ?
C12 C7 C8 C13 -108(4) 19_665 . . 4 ?
C12 C7 C8 C13 -7(3) 4 . . 4 ?
C9 C7 C8 C13 178(3) 4 . . 4 ?
C9 C7 C8 C13 67(2) 19_665 . . 4 ?
C13 C7 C8 C13 -115(4) 19_665 . . 4 ?
C11 C7 C8 C13 -122(2) 19_665 . . . ?
C6 C7 C8 C13 -122.5(19) . . . . ?
C10 C7 C8 C13 116(3) 4 . . . ?
C10 C7 C8 C13 -1(4) 19_665 . . . ?
C12 C7 C8 C13 -173(3) 19_665 . . . ?
C12 C7 C8 C13 -72(4) 4 . . . ?
C9 C7 C8 C13 113(2) 4 . . . ?
C9 C7 C8 C13 2(3) 19_665 . . . ?
C13 C7 C8 C13 180.000(4) 19_665 . . . ?
C13 C7 C8 C13 -65(4) 4 . . . ?
C11 C7 C8 C13 122(2) 19_665 . . 22_665 ?
C6 C7 C8 C13 122(3) . . . 22_665 ?
C10 C7 C8 C13 1(4) 4 . . 22_665 ?
C10 C7 C8 C13 -116(3) 19_665 . . 22_665 ?
C12 C7 C8 C13 72(4) 19_665 . . 22_665 ?
C12 C7 C8 C13 173(3) 4 . . 22_665 ?
C9 C7 C8 C13 -2(3) 4 . . 22_665 ?
C9 C7 C8 C13 -113(2) 19_665 . . 22_665 ?
C13 C7 C8 C13 65(4) 19_665 . . 22_665 ?
C13 C7 C8 C13 180.0 4 . . 22_665 ?
C11 C7 C8 C9 124.2(14) 19_665 . . 4 ?
C6 C7 C8 C9 124.2(12) . . . 4 ?
C10 C7 C8 C9 3(2) 4 . . 4 ?
C10 C7 C8 C9 -115(4) 19_665 . . 4 ?
C12 C7 C8 C9 74(2) 19_665 . . 4 ?
C12 C7 C8 C9 175(3) 4 . . 4 ?
C9 C7 C8 C9 -112(3) 19_665 . . 4 ?
C13 C7 C8 C9 67(2) 19_665 . . 4 ?
C13 C7 C8 C9 -178(3) 4 . . 4 ?
C11 C7 C8 C9 -124.2(14) 19_665 . . 19_665 ?
C6 C7 C8 C9 -124(2) . . . 19_665 ?
C10 C7 C8 C9 115(4) 4 . . 19_665 ?
C10 C7 C8 C9 -3(2) 19_665 . . 19_665 ?
C12 C7 C8 C9 -175(3) 19_665 . . 19_665 ?
C12 C7 C8 C9 -74(2) 4 . . 19_665 ?
C9 C7 C8 C9 112(3) 4 . . 19_665 ?
C13 C7 C8 C9 178(3) 19_665 . . 19_665 ?
C13 C7 C8 C9 -67(2) 4 . . 19_665 ?
C11 C7 C8 C9 55.8(14) 19_665 . . . ?
C6 C7 C8 C9 56(2) . . . . ?
C10 C7 C8 C9 -65(4) 4 . . . ?
C10 C7 C8 C9 177(2) 19_665 . . . ?
C12 C7 C8 C9 5(3) 19_665 . . . ?
C12 C7 C8 C9 106(2) 4 . . . ?
C9 C7 C8 C9 -68(3) 4 . . . ?
C9 C7 C8 C9 180.000(2) 19_665 . . . ?
C13 C7 C8 C9 -2(3) 19_665 . . . ?
C13 C7 C8 C9 113(2) 4 . . . ?
C11 C7 C8 C9 -55.8(14) 19_665 . . 22_665 ?
C6 C7 C8 C9 -55.8(12) . . . 22_665 ?
C10 C7 C8 C9 -177(2) 4 . . 22_665 ?
C10 C7 C8 C9 65(4) 19_665 . . 22_665 ?
C12 C7 C8 C9 -106(2) 19_665 . . 22_665 ?
C12 C7 C8 C9 -5(3) 4 . . 22_665 ?
C9 C7 C8 C9 180.0 4 . . 22_665 ?
C9 C7 C8 C9 68(3) 19_665 . . 22_665 ?
C13 C7 C8 C9 -113(2) 19_665 . . 22_665 ?
C13 C7 C8 C9 2(3) 4 . . 22_665 ?
C11 C7 C8 C7 -22(2) 19_665 . . 19_665 ?
C6 C7 C8 C7 -22(100) . . . 19_665 ?
C10 C7 C8 C7 -143(3) 4 . . 19_665 ?
C10 C7 C8 C7 100(4) 19_665 . . 19_665 ?
C12 C7 C8 C7 -72(3) 19_665 . . 19_665 ?
C12 C7 C8 C7 29(4) 4 . . 19_665 ?
C9 C7 C8 C7 -146(3) 4 . . 19_665 ?
C9 C7 C8 C7 103(3) 19_665 . . 19_665 ?
C13 C7 C8 C7 -79(3) 19_665 . . 19_665 ?
C13 C7 C8 C7 36(3) 4 . . 19_665 ?
C13 C8 C9 C13 78(3) 4 . . 19_665 ?
C13 C8 C9 C13 180.000(3) . . . 19_665 ?
C13 C8 C9 C13 -102(3) 22_665 . . 19_665 ?
C9 C8 C9 C13 -51(2) 4 . . 19_665 ?
C9 C8 C9 C13 150(100) 19_665 . . 19_665 ?
C9 C8 C9 C13 129(2) 22_665 . . 19_665 ?
C7 C8 C9 C13 2(3) . . . 19_665 ?
C7 C8 C9 C13 -178(3) 19_665 . . 19_665 ?
C13 C8 C9 C13 102(3) 19_665 . . 22_665 ?
C13 C8 C9 C13 180.000(2) 4 . . 22_665 ?
C13 C8 C9 C13 -78(3) . . . 22_665 ?
C9 C8 C9 C13 50.7(13) 4 . . 22_665 ?
C9 C8 C9 C13 -108(100) 19_665 . . 22_665 ?
C9 C8 C9 C13 -129.3(13) 22_665 . . 22_665 ?
C7 C8 C9 C13 103.5(18) . . . 22_665 ?
C7 C8 C9 C13 -76.5(18) 19_665 . . 22_665 ?
C13 C8 C9 C10 175(2) 19_665 . . . ?
C13 C8 C9 C10 -106.2(16) 4 . . . ?
C13 C8 C9 C10 -5(2) . . . . ?
C13 C8 C9 C10 73.8(16) 22_665 . . . ?
C9 C8 C9 C10 124.6(16) 4 . . . ?
C9 C8 C9 C10 -35(100) 19_665 . . . ?
C9 C8 C9 C10 -55.4(16) 22_665 . . . ?
C7 C8 C9 C10 177.3(18) . . . . ?
C7 C8 C9 C10 -2.7(18) 19_665 . . . ?
C13 C8 C9 C7 178(3) 19_665 . . 19_665 ?
C13 C8 C9 C7 -103.5(18) 4 . . 19_665 ?
C13 C8 C9 C7 -2(3) . . . 19_665 ?
C13 C8 C9 C7 76.5(18) 22_665 . . 19_665 ?
C9 C8 C9 C7 127.3(19) 4 . . 19_665 ?
C9 C8 C9 C7 -32(100) 19_665 . . 19_665 ?
C9 C8 C9 C7 -52.7(19) 22_665 . . 19_665 ?
C7 C8 C9 C7 180.000(3) . . . 19_665 ?
C13 C8 C9 C12 139(2) 19_665 . . 22_665 ?
C13 C8 C9 C12 -142.3(11) 4 . . 22_665 ?
C13 C8 C9 C12 -41(2) . . . 22_665 ?
C13 C8 C9 C12 37.7(11) 22_665 . . 22_665 ?
C9 C8 C9 C12 88.5(14) 4 . . 22_665 ?
C9 C8 C9 C12 -71(100) 19_665 . . 22_665 ?
C9 C8 C9 C12 -91.5(14) 22_665 . . 22_665 ?
C7 C8 C9 C12 141.2(16) . . . 22_665 ?
C7 C8 C9 C12 -38.8(16) 19_665 . . 22_665 ?
C13 C8 C9 C9 51(2) 19_665 . . 4 ?
C13 C8 C9 C9 129.3(13) 4 . . 4 ?
C13 C8 C9 C9 -129(2) . . . 4 ?
C13 C8 C9 C9 -50.7(13) 22_665 . . 4 ?
C9 C8 C9 C9 -159(100) 19_665 . . 4 ?
C9 C8 C9 C9 180.000(1) 22_665 . . 4 ?
C7 C8 C9 C9 52.7(19) . . . 4 ?
C7 C8 C9 C9 -127.3(19) 19_665 . . 4 ?
C13 C8 C9 C9 -129(2) 19_665 . . 22_665 ?
C13 C8 C9 C9 -50.7(13) 4 . . 22_665 ?
C13 C8 C9 C9 51(2) . . . 22_665 ?
C13 C8 C9 C9 129.3(13) 22_665 . . 22_665 ?
C9 C8 C9 C9 180.000(3) 4 . . 22_665 ?
C9 C8 C9 C9 21(100) 19_665 . . 22_665 ?
C7 C8 C9 C9 -127.3(19) . . . 22_665 ?
C7 C8 C9 C9 52.7(19) 19_665 . . 22_665 ?
C13 C9 C10 C7 78(28) 19_665 . . 19_665 ?
C13 C9 C10 C7 60(2) 22_665 . . 19_665 ?
C8 C9 C10 C7 3(2) . . . 19_665 ?
C12 C9 C10 C7 59(2) 22_665 . . 19_665 ?
C9 C9 C10 C7 57(3) 4 . . 19_665 ?
C9 C9 C10 C7 -32(2) 22_665 . . 19_665 ?
C13 C9 C10 C6 80(28) 19_665 . . 19_665 ?
C13 C9 C10 C6 62(4) 22_665 . . 19_665 ?
C8 C9 C10 C6 5(4) . . . 19_665 ?
C7 C9 C10 C6 2(3) 19_665 . . 19_665 ?
C12 C9 C10 C6 61(4) 22_665 . . 19_665 ?
C9 C9 C10 C6 59(4) 4 . . 19_665 ?
C9 C9 C10 C6 -30(4) 22_665 . . 19_665 ?
C13 C9 C10 C11 73(28) 19_665 . . . ?
C13 C9 C10 C11 55(2) 22_665 . . . ?
C8 C9 C10 C11 -2(2) . . . . ?
C7 C9 C10 C11 -5(2) 19_665 . . . ?
C12 C9 C10 C11 53.3(15) 22_665 . . . ?
C9 C9 C10 C11 51(3) 4 . . . ?
C9 C9 C10 C11 -38(2) 22_665 . . . ?
C13 C9 C10 C12 19(28) 19_665 . . 22_665 ?
C13 C9 C10 C12 1(2) 22_665 . . 22_665 ?
C8 C9 C10 C12 -55.5(19) . . . 22_665 ?
C7 C9 C10 C12 -59(2) 19_665 . . 22_665 ?
C9 C9 C10 C12 -2(2) 4 . . 22_665 ?
C9 C9 C10 C12 -91.1(16) 22_665 . . 22_665 ?
C13 C9 C10 C10 110(28) 19_665 . . 22_665 ?
C13 C9 C10 C10 92.4(15) 22_665 . . 22_665 ?
C8 C9 C10 C10 35.6(13) . . . 22_665 ?
C7 C9 C10 C10 32(2) 19_665 . . 22_665 ?
C12 C9 C10 C10 91.1(16) 22_665 . . 22_665 ?
C9 C9 C10 C10 89.0(8) 4 . . 22_665 ?
C9 C9 C10 C10 0.000(2) 22_665 . . 22_665 ?
C13 C9 C10 C13 18(27) 19_665 . . 22_665 ?
C8 C9 C10 C13 -56.9(16) . . . 22_665 ?
C7 C9 C10 C13 -60(2) 19_665 . . 22_665 ?
C12 C9 C10 C13 -1(2) 22_665 . . 22_665 ?
C9 C9 C10 C13 -3.4(15) 4 . . 22_665 ?
C9 C9 C10 C13 -92.4(15) 22_665 . . 22_665 ?
C7 C10 C11 C6 114(9) 19_665 . . 19_665 ?
C12 C10 C11 C6 -171(9) 22_665 . . 19_665 ?
C9 C10 C11 C6 120(8) . . . 19_665 ?
C10 C10 C11 C6 61(8) 22_665 . . 19_665 ?
C13 C10 C11 C6 154(8) 22_665 . . 19_665 ?
C6 C10 C11 C7 -114(9) 19_665 . . 19_665 ?
C12 C10 C11 C7 75(2) 22_665 . . 19_665 ?
C9 C10 C11 C7 6(2) . . . 19_665 ?
C10 C10 C11 C7 -53(3) 22_665 . . 19_665 ?
C13 C10 C11 C7 40(2) 22_665 . . 19_665 ?
C7 C10 C11 C12 -75(2) 19_665 . . 22_665 ?
C6 C10 C11 C12 171(9) 19_665 . . 22_665 ?
C9 C10 C11 C12 -69.0(16) . . . 22_665 ?
C10 C10 C11 C12 -127.8(18) 22_665 . . 22_665 ?
C13 C10 C11 C12 -35.0(11) 22_665 . . 22_665 ?
C7 C10 C11 C12 -2(4) 19_665 . . . ?
C6 C10 C11 C12 -116(9) 19_665 . . . ?
C12 C10 C11 C12 73(3) 22_665 . . . ?
C9 C10 C11 C12 4(4) . . . . ?
C10 C10 C11 C12 -55(2) 22_665 . . . ?
C13 C10 C11 C12 38(3) 22_665 . . . ?
C7 C10 C11 C10 53(3) 19_665 . . 22_665 ?
C6 C10 C11 C10 -61(8) 19_665 . . 22_665 ?
C12 C10 C11 C10 127.8(18) 22_665 . . 22_665 ?
C9 C10 C11 C10 59(3) . . . 22_665 ?
C13 C10 C11 C10 92.9(18) 22_665 . . 22_665 ?
C7 C10 C11 C5 172(4) 19_665 . . 19_665 ?
C6 C10 C11 C5 58(8) 19_665 . . 19_665 ?
C12 C10 C11 C5 -113(2) 22_665 . . 19_665 ?
C9 C10 C11 C5 178(2) . . . 19_665 ?
C10 C10 C11 C5 119(3) 22_665 . . 19_665 ?
C13 C10 C11 C5 -148(2) 22_665 . . 19_665 ?
C6 C11 C12 C7 -76(11) 19_665 . . 19_665 ?
C12 C11 C12 C7 59(3) 22_665 . . 19_665 ?
C10 C11 C12 C7 -66(2) 22_665 . . 19_665 ?
C10 C11 C12 C7 2(3) . . . 19_665 ?
C5 C11 C12 C7 -172(4) 19_665 . . 19_665 ?
C6 C11 C12 C10 -10(10) 19_665 . . 22_665 ?
C7 C11 C12 C10 66(2) 19_665 . . 22_665 ?
C12 C11 C12 C10 125.6(18) 22_665 . . 22_665 ?
C10 C11 C12 C10 68(3) . . . 22_665 ?
C5 C11 C12 C10 -106(3) 19_665 . . 22_665 ?
C6 C11 C12 C13 -78(11) 19_665 . . . ?
C7 C11 C12 C13 -1(4) 19_665 . . . ?
C12 C11 C12 C13 58(4) 22_665 . . . ?
C10 C11 C12 C13 -68(3) 22_665 . . . ?
C10 C11 C12 C13 1(5) . . . . ?
C5 C11 C12 C13 -173(3) 19_665 . . . ?
C7 C11 C12 C6 76(11) 19_665 . . 19_665 ?
C12 C11 C12 C6 135(11) 22_665 . . 19_665 ?
C10 C11 C12 C6 10(10) 22_665 . . 19_665 ?
C10 C11 C12 C6 78(11) . . . 19_665 ?
C5 C11 C12 C6 -96(10) 19_665 . . 19_665 ?
C6 C11 C12 C9 -45(11) 19_665 . . 22_665 ?
C7 C11 C12 C9 31(2) 19_665 . . 22_665 ?
C12 C11 C12 C9 90(2) 22_665 . . 22_665 ?
C10 C11 C12 C9 -35.6(11) 22_665 . . 22_665 ?
C10 C11 C12 C9 33(3) . . . 22_665 ?
C5 C11 C12 C9 -141(2) 19_665 . . 22_665 ?
C6 C11 C12 C12 -135(11) 19_665 . . 22_665 ?
C7 C11 C12 C12 -59(3) 19_665 . . 22_665 ?
C10 C11 C12 C12 -125.6(18) 22_665 . . 22_665 ?
C10 C11 C12 C12 -57(2) . . . 22_665 ?
C5 C11 C12 C12 129(4) 19_665 . . 22_665 ?
C13 C8 C13 C9 -173(9) 19_665 . . 19_665 ?
C13 C8 C13 C9 -56.8(15) 4 . . 19_665 ?
C13 C8 C13 C9 123.2(15) 22_665 . . 19_665 ?
C9 C8 C13 C9 67(2) 4 . . 19_665 ?
C9 C8 C13 C9 180.000(6) . . . 19_665 ?
C9 C8 C13 C9 -113(2) 22_665 . . 19_665 ?
C7 C8 C13 C9 -2(3) . . . 19_665 ?
C7 C8 C13 C9 178(3) 19_665 . . 19_665 ?
C13 C8 C13 C9 -60(9) 19_665 . . 22_665 ?
C13 C8 C13 C9 56.6(18) 4 . . 22_665 ?
C13 C8 C13 C9 -123.4(18) 22_665 . . 22_665 ?
C9 C8 C13 C9 180.000(3) 4 . . 22_665 ?
C9 C8 C13 C9 113(2) 19_665 . . 22_665 ?
C9 C8 C13 C9 -67(2) . . . 22_665 ?
C7 C8 C13 C9 111.7(19) . . . 22_665 ?
C7 C8 C13 C9 -68.3(19) 19_665 . . 22_665 ?
C13 C8 C13 C12 16(9) 19_665 . . . ?
C13 C8 C13 C12 132(4) 4 . . . ?
C13 C8 C13 C12 -48(4) 22_665 . . . ?
C9 C8 C13 C12 -104(3) 4 . . . ?
C9 C8 C13 C12 -171(4) 19_665 . . . ?
C9 C8 C13 C12 9(4) . . . . ?
C9 C8 C13 C12 76(3) 22_665 . . . ?
C7 C8 C13 C12 -173(3) . . . . ?
C7 C8 C13 C12 7(3) 19_665 . . . ?
C13 C8 C13 C7 9(9) 19_665 . . 19_665 ?
C13 C8 C13 C7 125(3) 4 . . 19_665 ?
C13 C8 C13 C7 -55(3) 22_665 . . 19_665 ?
C9 C8 C13 C7 -111.7(19) 4 . . 19_665 ?
C9 C8 C13 C7 -178(3) 19_665 . . 19_665 ?
C9 C8 C13 C7 2(3) . . . 19_665 ?
C9 C8 C13 C7 68.3(19) 22_665 . . 19_665 ?
C7 C8 C13 C7 180.000(3) . . . 19_665 ?
C13 C8 C13 C13 -116(9) 19_665 . . 4 ?
C13 C8 C13 C13 180.000(1) 22_665 . . 4 ?
C9 C8 C13 C13 123.4(18) 4 . . 4 ?
C9 C8 C13 C13 56.8(15) 19_665 . . 4 ?
C9 C8 C13 C13 -123.2(15) . . . 4 ?
C9 C8 C13 C13 -56.6(18) 22_665 . . 4 ?
C7 C8 C13 C13 55(3) . . . 4 ?
C7 C8 C13 C13 -125(3) 19_665 . . 4 ?
C13 C8 C13 C10 -22(9) 19_665 . . 22_665 ?
C13 C8 C13 C10 94(2) 4 . . 22_665 ?
C13 C8 C13 C10 -86(2) 22_665 . . 22_665 ?
C9 C8 C13 C10 -142.7(12) 4 . . 22_665 ?
C9 C8 C13 C10 151(2) 19_665 . . 22_665 ?
C9 C8 C13 C10 -29(2) . . . 22_665 ?
C9 C8 C13 C10 37.3(12) 22_665 . . 22_665 ?
C7 C8 C13 C10 149.0(15) . . . 22_665 ?
C7 C8 C13 C10 -31.0(15) 19_665 . . 22_665 ?
C7 C12 C13 C9 -91(14) 19_665 . . 19_665 ?
C11 C12 C13 C9 -90(14) . . . 19_665 ?
C10 C12 C13 C9 -142(14) 22_665 . . 19_665 ?
C6 C12 C13 C9 -96(14) 19_665 . . 19_665 ?
C9 C12 C13 C9 -141(15) 22_665 . . 19_665 ?
C12 C12 C13 C9 -54(14) 22_665 . . 19_665 ?
C7 C12 C13 C9 50(2) 19_665 . . 22_665 ?
C11 C12 C13 C9 51(4) . . . 22_665 ?
C10 C12 C13 C9 -1(2) 22_665 . . 22_665 ?
C6 C12 C13 C9 45(4) 19_665 . . 22_665 ?
C12 C12 C13 C9 87.5(15) 22_665 . . 22_665 ?
C7 C12 C13 C8 -8(3) 19_665 . . . ?
C11 C12 C13 C8 -7(5) . . . . ?
C10 C12 C13 C8 -60(3) 22_665 . . . ?
C6 C12 C13 C8 -14(5) 19_665 . . . ?
C9 C12 C13 C8 -58(2) 22_665 . . . ?
C12 C12 C13 C8 29(3) 22_665 . . . ?
C11 C12 C13 C7 1(3) . . . 19_665 ?
C10 C12 C13 C7 -52(2) 22_665 . . 19_665 ?
C6 C12 C13 C7 -5(3) 19_665 . . 19_665 ?
C9 C12 C13 C7 -50(2) 22_665 . . 19_665 ?
C12 C12 C13 C7 37(2) 22_665 . . 19_665 ?
C7 C12 C13 C13 50(3) 19_665 . . 4 ?
C11 C12 C13 C13 51(5) . . . 4 ?
C10 C12 C13 C13 -2(3) 22_665 . . 4 ?
C6 C12 C13 C13 45(5) 19_665 . . 4 ?
C9 C12 C13 C13 -0.1(15) 22_665 . . 4 ?
C12 C12 C13 C13 87.4(19) 22_665 . . 4 ?
C7 C12 C13 C10 52(2) 19_665 . . 22_665 ?
C11 C12 C13 C10 53(2) . . . 22_665 ?
C6 C12 C13 C10 46(3) 19_665 . . 22_665 ?
C9 C12 C13 C10 1(2) 22_665 . . 22_665 ?
C12 C12 C13 C10 88.9(16) 22_665 . . 22_665 ?


# 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 -0.054 -0.039 -0.001 9627 2947 ' '
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.145


_vrf_RINTA01_7                   
;
PROBLEM: The value of Rint is greater than 0.25
Rint given 0.479
RESPONSE: We made several attempts to obtain better quality data for
this structure, however, due to  disorder, poor crystal
quality etc. the Rint value is high. We are confidant the structural
characterization is valid.
;
_vrf_PLAT020_7                   
;
PROBLEM: The value of Rint is greater than 0.12 ......... 0.479
RESPONSE: We made several attempts to obtain better quality data for
this structure, however, due to disorder, poor crystal
quality etc. the Rint value is high. We are confidant the structural
characterization is valid.
;

# end Validation Reply Form

