# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_s7-13
_database_code_depnum_ccdc_archive 'CCDC 1052691'
_audit_update_record             
;
2015-03-08 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H11 Cu2 N O10'
_chemical_formula_weight         612.45

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'
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'

_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'
'y, x, -z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+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'
'y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'-y, -x, z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-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'
'-y+1/3, -x+2/3, z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   18.5943(3)
_cell_length_b                   18.5943(3)
_cell_length_c                   38.7113(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     11591.2(3)
_cell_formula_units_Z            9
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2322
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19641
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         73.93
_reflns_number_total             2856
_reflns_number_gt                2413
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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         2856
_refine_ls_number_parameters     148
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0889
_refine_ls_wR_factor_ref         0.2763
_refine_ls_wR_factor_gt          0.2590
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_restrained_S_all      1.237
_refine_ls_shift/su_max          0.002
_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 0.857031(16) 0.71406(3) 0.638756(13) 0.0407(3) Uani 1 2 d S . .
N1 N 0.498(2) 0.6153(16) 0.5543(4) 0.180(15) Uani 0.25 1 d PD . -1
O1 O 0.74436(17) 0.63663(16) 0.62256(6) 0.0630(6) Uani 1 1 d . A -1
O2 O 0.70504(17) 0.55682(15) 0.66957(6) 0.0630(6) Uani 1 1 d . . -1
O1W O 0.8939(2) 0.7878(4) 0.59316(13) 0.117(2) Uani 1 2 d S A .
C1 C 0.6943(2) 0.5749(2) 0.63958(8) 0.0535(8) Uani 1 1 d . . .
C2 C 0.6133(2) 0.5156(2) 0.62243(9) 0.0615(10) Uani 1 1 d . A .
C3 C 0.55584(17) 0.44416(17) 0.63924(12) 0.0562(11) Uani 1 2 d S . .
H3 H 0.5653 0.4347 0.6620 0.067 Uiso 1 2 calc SR A .
C4 C 0.5985(3) 0.5293(3) 0.58831(12) 0.0858(16) Uani 1 1 d . . .
H4 H 0.6372 0.5771 0.5769 0.103 Uiso 1 1 calc R A .
C5 C 0.5272(3) 0.4728(3) 0.5714(2) 0.101(3) Uani 1 2 d S . .
C6 C 0.5029(6) 0.4971(6) 0.5373(5) 0.075(6) Uani 0.50 2 d SPD . .
C7 C 0.4999(11) 0.4430(8) 0.5118(6) 0.16(3) Uani 0.25 1 d PD . .
H7 H 0.5043 0.3965 0.5195 0.196 Uiso 0.25 1 d PRD . .
C8 C 0.4891(18) 0.4580(11) 0.4776(5) 0.104(14) Uani 0.25 1 d PD . .
H8 H 0.4907 0.4223 0.4607 0.124 Uiso 0.25 1 d PRD A .
C9 C 0.4777(5) 0.5223(5) 0.4684(5) 0.071(6) Uani 0.50 2 d SPD . .
C10 C 0.4898(18) 0.5824(10) 0.4936(4) 0.096(8) Uani 0.25 1 d PD . .
C11 C 0.4809(18) 0.6504(13) 0.4858(4) 0.109(9) Uani 0.25 1 d PD . .
H11 H 0.4787 0.6640 0.4629 0.131 Uiso 0.25 1 d PR . .
C12 C 0.474(2) 0.6966(16) 0.5123(5) 0.24(3) Uani 0.25 1 d PD . .
H12 H 0.4613 0.7360 0.5072 0.289 Uiso 0.25 1 d PRD A .
C13 C 0.488(3) 0.684(2) 0.5462(4) 0.20(2) Uani 0.25 1 d PD A .
H13 H 0.4917 0.7218 0.5640 0.245 Uiso 0.25 1 d PR . .
C14 C 0.4984(18) 0.5663(12) 0.5279(5) 0.087(9) Uani 0.25 1 d PD . .


_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 1.952(2) 25_666 ?
Cu1 O2 1.952(2) 11_566 ?
Cu1 O1 1.959(3) . ?
Cu1 O1 1.959(2) 23_655 ?
Cu1 O1W 2.128(4) . ?
Cu1 Cu1 2.6457(10) 25_666 ?
N1 C14 1.374(15) . ?
N1 C13 1.409(15) . ?
N1 C8 1.95(3) 19_666 ?
O1 C1 1.245(4) . ?
O2 C1 1.252(4) . ?
O2 Cu1 1.952(2) 25_666 ?
C1 C2 1.505(5) . ?
C2 C3 1.382(4) . ?
C2 C4 1.399(5) . ?
C3 C2 1.382(4) 21_665 ?
C4 C5 1.376(5) . ?
C5 C4 1.376(5) 21_665 ?
C5 C6 1.536(19) . ?
C5 C9 1.550(19) 19_666 ?
C6 C9 0.66(2) 19_666 ?
C6 C8 0.96(3) 3_556 ?
C6 C8 0.96(3) 19_666 ?
C6 C7 1.392(12) . ?
C6 C7 1.392(12) 21_665 ?
C6 C14 1.378(18) . ?
C6 C14 1.378(18) 21_665 ?
C6 C10 1.96(2) 19_666 ?
C6 C10 1.96(2) 3_556 ?
C7 C10 0.63(3) 19_666 ?
C7 C9 0.95(3) 19_666 ?
C7 C7 1.06(3) 21_665 ?
C7 C10 1.35(2) 3_556 ?
C7 C8 1.387(12) . ?
C7 C14 1.55(3) 19_666 ?
C7 C11 1.94(2) 19_666 ?
C7 C8 1.48(3) 3_556 ?
C7 C8 1.72(3) 21_665 ?
C7 C14 1.92(3) 3_556 ?
C8 C14 0.64(3) 19_666 ?
C8 C8 0.98(5) 21_665 ?
C8 C6 0.96(3) 19_666 ?
C8 C14 1.26(3) 3_556 ?
C8 C9 1.362(12) . ?
C8 C10 1.50(3) 19_666 ?
C8 C7 1.48(3) 3_556 ?
C8 N1 1.95(3) 19_666 ?
C8 C7 1.72(3) 21_665 ?
C8 C10 1.89(3) 3_556 ?
C9 C6 0.66(2) 19_666 ?
C9 C7 0.95(3) 19_666 ?
C9 C7 0.95(3) 3_556 ?
C9 C8 1.362(12) 21_665 ?
C9 C10 1.415(13) 21_665 ?
C9 C10 1.415(13) . ?
C9 C5 1.550(19) 19_666 ?
C9 C14 1.91(2) 19_666 ?
C9 C14 1.91(2) 3_556 ?
C10 C7 0.63(3) 19_666 ?
C10 C10 1.34(5) 21_665 ?
C10 C7 1.35(2) 3_556 ?
C10 C14 1.386(11) . ?
C10 C11 1.389(14) . ?
C10 C8 1.50(3) 19_666 ?
C10 C6 1.96(2) 19_666 ?
C10 C14 1.88(3) 21_665 ?
C10 C8 1.89(3) 3_556 ?
C11 C12 1.384(13) . ?
C11 C7 1.94(2) 19_666 ?
C12 C13 1.386(13) . ?
C12 C12 1.50(3) 24_565 ?
C14 C8 0.64(3) 19_666 ?
C14 C14 1.20(5) 21_665 ?
C14 C8 1.26(3) 3_556 ?
C14 C7 1.55(3) 19_666 ?
C14 C9 1.91(2) 19_666 ?
C14 C10 1.88(3) 21_665 ?
C14 C7 1.92(3) 3_556 ?

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 88.69(18) 25_666 11_566 ?
O2 Cu1 O1 167.73(10) 25_666 . ?
O2 Cu1 O1 89.77(13) 11_566 . ?
O2 Cu1 O1 89.77(13) 25_666 23_655 ?
O2 Cu1 O1 167.73(10) 11_566 23_655 ?
O1 Cu1 O1 89.15(19) . 23_655 ?
O2 Cu1 O1W 97.11(16) 25_666 . ?
O2 Cu1 O1W 97.11(16) 11_566 . ?
O1 Cu1 O1W 95.16(16) . . ?
O1 Cu1 O1W 95.16(16) 23_655 . ?
O2 Cu1 Cu1 83.80(7) 25_666 25_666 ?
O2 Cu1 Cu1 83.80(7) 11_566 25_666 ?
O1 Cu1 Cu1 83.92(7) . 25_666 ?
O1 Cu1 Cu1 83.93(7) 23_655 25_666 ?
O1W Cu1 Cu1 178.7(2) . 25_666 ?
C14 N1 C13 119.0(12) . . ?
C14 N1 C8 10.1(13) . 19_666 ?
C13 N1 C8 127.8(14) . 19_666 ?
C1 O1 Cu1 122.7(2) . . ?
C1 O2 Cu1 123.0(2) . 25_666 ?
O1 C1 O2 126.3(3) . . ?
O1 C1 C2 117.1(3) . . ?
O2 C1 C2 116.6(3) . . ?
C3 C2 C4 119.4(3) . . ?
C3 C2 C1 120.4(3) . . ?
C4 C2 C1 120.0(3) . . ?
C2 C3 C2 120.3(4) . 21_665 ?
C5 C4 C2 120.8(4) . . ?
C4 C5 C4 119.3(5) 21_665 . ?
C4 C5 C6 119.8(3) 21_665 . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 C9 119.3(4) 21_665 19_666 ?
C4 C5 C9 119.3(4) . 19_666 ?
C6 C5 C9 24.8(8) . 19_666 ?
C9 C6 C8 112(4) 19_666 3_556 ?
C9 C6 C8 112(4) 19_666 19_666 ?
C8 C6 C8 61(4) 3_556 19_666 ?
C9 C6 C7 37(2) 19_666 . ?
C8 C6 C7 75(2) 3_556 . ?
C8 C6 C7 97.6(18) 19_666 . ?
C9 C6 C7 37(2) 19_666 21_665 ?
C8 C6 C7 97.6(18) 3_556 21_665 ?
C8 C6 C7 75(2) 19_666 21_665 ?
C7 C6 C7 44.8(13) . 21_665 ?
C9 C6 C14 136(3) 19_666 . ?
C8 C6 C14 62.3(18) 3_556 . ?
C8 C6 C14 24.4(19) 19_666 . ?
C7 C6 C14 119.2(10) . . ?
C7 C6 C14 98.9(11) 21_665 . ?
C9 C6 C14 136(3) 19_666 21_665 ?
C8 C6 C14 24.4(19) 3_556 21_665 ?
C8 C6 C14 62.3(18) 19_666 21_665 ?
C7 C6 C14 98.9(11) . 21_665 ?
C7 C6 C14 119.2(10) 21_665 21_665 ?
C14 C6 C14 52(2) . 21_665 ?
C9 C6 C5 79(3) 19_666 . ?
C8 C6 C5 146.2(18) 3_556 . ?
C8 C6 C5 146.2(18) 19_666 . ?
C7 C6 C5 107.9(12) . . ?
C7 C6 C5 107.9(12) 21_665 . ?
C14 C6 C5 131.8(12) . . ?
C14 C6 C5 131.8(12) 21_665 . ?
C9 C6 C10 28.8(18) 19_666 19_666 ?
C8 C6 C10 84(2) 3_556 19_666 ?
C8 C6 C10 104(2) 19_666 19_666 ?
C7 C6 C10 9.2(11) . 19_666 ?
C7 C6 C10 43.4(9) 21_665 19_666 ?
C14 C6 C10 127.0(12) . 19_666 ?
C14 C6 C10 107.6(14) 21_665 19_666 ?
C5 C6 C10 99.3(13) . 19_666 ?
C9 C6 C10 28.8(18) 19_666 3_556 ?
C8 C6 C10 104(2) 3_556 3_556 ?
C8 C6 C10 84(2) 19_666 3_556 ?
C7 C6 C10 43.4(9) . 3_556 ?
C7 C6 C10 9.2(11) 21_665 3_556 ?
C14 C6 C10 107.6(14) . 3_556 ?
C14 C6 C10 127.0(12) 21_665 3_556 ?
C5 C6 C10 99.3(13) . 3_556 ?
C10 C6 C10 40.0(17) 19_666 3_556 ?
C10 C7 C9 126(4) 19_666 19_666 ?
C10 C7 C7 103(3) 19_666 21_665 ?
C9 C7 C7 56.2(14) 19_666 21_665 ?
C10 C7 C10 76(4) 19_666 3_556 ?
C9 C7 C10 73.6(13) 19_666 3_556 ?
C7 C7 C10 27.0(14) 21_665 3_556 ?
C10 C7 C6 150(3) 19_666 . ?
C9 C7 C6 25.0(13) 19_666 . ?
C7 C7 C6 67.6(7) 21_665 . ?
C10 C7 C6 91.3(14) 3_556 . ?
C10 C7 C8 88(3) 19_666 . ?
C9 C7 C8 133.5(18) 19_666 . ?
C7 C7 C8 88.4(6) 21_665 . ?
C10 C7 C8 87.4(15) 3_556 . ?
C6 C7 C8 119.2(11) . . ?
C10 C7 C14 63(3) 19_666 19_666 ?
C9 C7 C14 148(2) 19_666 19_666 ?
C7 C7 C14 92.6(13) 21_665 19_666 ?
C10 C7 C14 81(2) 3_556 19_666 ?
C6 C7 C14 142.1(13) . 19_666 ?
C8 C7 C14 24.4(11) . 19_666 ?
C10 C7 C11 23(2) 19_666 19_666 ?
C9 C7 C11 111(2) 19_666 19_666 ?
C7 C7 C11 110.8(10) 21_665 19_666 ?
C10 C7 C11 85.8(18) 3_556 19_666 ?
C6 C7 C11 130.9(13) . 19_666 ?
C8 C7 C11 109.6(13) . 19_666 ?
C14 C7 C11 85.7(12) 19_666 19_666 ?
C10 C7 C8 168(3) 19_666 3_556 ?
C9 C7 C8 64.0(16) 19_666 3_556 ?
C7 C7 C8 88.5(6) 21_665 3_556 ?
C10 C7 C8 115.4(17) 3_556 3_556 ?
C6 C7 C8 39.1(13) . 3_556 ?
C8 C7 C8 88.5(15) . 3_556 ?
C14 C7 C8 113(2) 19_666 3_556 ?
C11 C7 C8 153.3(17) 19_666 3_556 ?
C10 C7 C8 96(3) 19_666 21_665 ?
C9 C7 C8 104(2) 19_666 21_665 ?
C7 C7 C8 53.6(11) 21_665 21_665 ?
C10 C7 C8 56.9(15) 3_556 21_665 ?
C6 C7 C8 100.0(13) . 21_665 ?
C8 C7 C8 34.8(16) . 21_665 ?
C14 C7 C8 45.0(8) 19_666 21_665 ?
C11 C7 C8 118.3(12) 19_666 21_665 ?
C8 C7 C8 87.9(13) 3_556 21_665 ?
C10 C7 C14 77(3) 19_666 3_556 ?
C9 C7 C14 109.5(13) 19_666 3_556 ?
C7 C7 C14 53.8(9) 21_665 3_556 ?
C10 C7 C14 46.3(9) 3_556 3_556 ?
C6 C7 C14 113.4(11) . 3_556 ?
C8 C7 C14 41.1(11) . 3_556 ?
C14 C7 C14 38.8(19) 19_666 3_556 ?
C11 C7 C14 99.3(15) 19_666 3_556 ?
C8 C7 C14 107.1(17) 3_556 3_556 ?
C8 C7 C14 19.3(10) 21_665 3_556 ?
C14 C8 C8 100(4) 19_666 21_665 ?
C14 C8 C6 117(5) 19_666 19_666 ?
C8 C8 C6 59.3(18) 21_665 19_666 ?
C14 C8 C14 70(5) 19_666 3_556 ?
C8 C8 C14 30.0(14) 21_665 3_556 ?
C6 C8 C14 75.2(18) 19_666 3_556 ?
C14 C8 C9 143(3) 19_666 . ?
C8 C8 C9 68.8(11) 21_665 . ?
C6 C8 C9 26.8(14) 19_666 . ?
C14 C8 C9 93.6(15) 3_556 . ?
C14 C8 C7 92(3) 19_666 . ?
C8 C8 C7 91.6(6) 21_665 . ?
C6 C8 C7 140.6(19) 19_666 . ?
C14 C8 C7 92.6(17) 3_556 . ?
C9 C8 C7 122.0(10) . . ?
C14 C8 C10 67(3) 19_666 19_666 ?
C8 C8 C10 96.8(16) 21_665 19_666 ?
C6 C8 C10 156(3) 19_666 19_666 ?
C14 C8 C10 85(2) 3_556 19_666 ?
C9 C8 C10 146.0(12) . 19_666 ?
C7 C8 C10 24.7(11) . 19_666 ?
C14 C8 C7 168(5) 19_666 3_556 ?
C8 C8 C7 91.5(6) 21_665 3_556 ?
C6 C8 C7 65.8(16) 19_666 3_556 ?
C14 C8 C7 121.4(14) 3_556 3_556 ?
C9 C8 C7 39.0(13) . 3_556 ?
C7 C8 C7 91.4(15) . 3_556 ?
C10 C8 C7 115(2) 19_666 3_556 ?
C14 C8 N1 22(3) 19_666 19_666 ?
C8 C8 N1 106.7(12) 21_665 19_666 ?
C6 C8 N1 102(2) 19_666 19_666 ?
C14 C8 N1 79(2) 3_556 19_666 ?
C9 C8 N1 125.3(13) . 19_666 ?
C7 C8 N1 112.4(13) . 19_666 ?
C10 C8 N1 87.9(12) 19_666 19_666 ?
C7 C8 N1 149(2) 3_556 19_666 ?
C14 C8 C7 98(4) 19_666 21_665 ?
C8 C8 C7 53.6(11) 21_665 21_665 ?
C6 C8 C7 108(2) 19_666 21_665 ?
C14 C8 C7 60.1(17) 3_556 21_665 ?
C9 C8 C7 101.8(13) . 21_665 ?
C7 C8 C7 38.1(8) . 21_665 ?
C10 C8 C7 48.9(9) 19_666 21_665 ?
C7 C8 C7 92.1(13) 3_556 21_665 ?
N1 C8 C7 119.0(14) 19_666 21_665 ?
C14 C8 C10 79(4) 19_666 3_556 ?
C8 C8 C10 52.0(9) 21_665 3_556 ?
C6 C8 C10 111.2(18) 19_666 3_556 ?
C14 C8 C10 47.2(11) 3_556 3_556 ?
C9 C8 C10 113.7(13) . 3_556 ?
C7 C8 C10 45.5(9) . 3_556 ?
C10 C8 C10 45(2) 19_666 3_556 ?
C7 C8 C10 110.9(16) 3_556 3_556 ?
N1 C8 C10 100.0(16) 19_666 3_556 ?
C7 C8 C10 19.3(9) 21_665 3_556 ?
C6 C9 C7 118(3) 19_666 19_666 ?
C6 C9 C7 118(3) 19_666 3_556 ?
C7 C9 C7 68(3) 19_666 3_556 ?
C6 C9 C8 41(3) 19_666 21_665 ?
C7 C9 C8 77(2) 19_666 21_665 ?
C7 C9 C8 100.2(18) 3_556 21_665 ?
C6 C9 C8 41(3) 19_666 . ?
C7 C9 C8 100.2(18) 19_666 . ?
C7 C9 C8 77(2) 3_556 . ?
C8 C9 C8 42(2) 21_665 . ?
C6 C9 C10 138(2) 19_666 21_665 ?
C7 C9 C10 66.1(15) 19_666 21_665 ?
C7 C9 C10 21.1(18) 3_556 21_665 ?
C8 C9 C10 118.6(10) 21_665 21_665 ?
C8 C9 C10 97.8(12) . 21_665 ?
C6 C9 C10 138(2) 19_666 . ?
C7 C9 C10 21.1(18) 19_666 . ?
C7 C9 C10 66.1(15) 3_556 . ?
C8 C9 C10 97.8(12) 21_665 . ?
C8 C9 C10 118.6(10) . . ?
C10 C9 C10 57(2) 21_665 . ?
C6 C9 C5 76(3) 19_666 19_666 ?
C7 C9 C5 141.1(17) 19_666 19_666 ?
C7 C9 C5 141.1(17) 3_556 19_666 ?
C8 C9 C5 110.6(12) 21_665 19_666 ?
C8 C9 C5 110.6(12) . 19_666 ?
C10 C9 C5 129.2(10) 21_665 19_666 ?
C10 C9 C5 129.2(10) . 19_666 ?
C6 C9 C14 29.8(19) 19_666 19_666 ?
C7 C9 C14 108(2) 19_666 19_666 ?
C7 C9 C14 87.8(17) 3_556 19_666 ?
C8 C9 C14 41.1(11) 21_665 19_666 ?
C8 C9 C14 11.5(12) . 19_666 ?
C10 C9 C14 108.4(14) 21_665 19_666 ?
C10 C9 C14 127.9(12) . 19_666 ?
C5 C9 C14 99.8(12) 19_666 19_666 ?
C6 C9 C14 29.8(18) 19_666 3_556 ?
C7 C9 C14 87.8(17) 19_666 3_556 ?
C7 C9 C14 108(2) 3_556 3_556 ?
C8 C9 C14 11.5(12) 21_665 3_556 ?
C8 C9 C14 41.1(11) . 3_556 ?
C10 C9 C14 127.9(12) 21_665 3_556 ?
C10 C9 C14 108.4(14) . 3_556 ?
C5 C9 C14 99.8(12) 19_666 3_556 ?
C14 C9 C14 36.6(18) 19_666 3_556 ?
C7 C10 C10 77(3) 19_666 21_665 ?
C7 C10 C7 50(2) 19_666 3_556 ?
C10 C10 C7 27.0(14) 21_665 3_556 ?
C7 C10 C14 93(3) 19_666 . ?
C10 C10 C14 87.1(15) 21_665 . ?
C7 C10 C14 89.0(17) 3_556 . ?
C7 C10 C9 33(3) 19_666 . ?
C10 C10 C9 61.7(11) 21_665 . ?
C7 C10 C9 40.3(13) 3_556 . ?
C14 C10 C9 118.7(10) . . ?
C7 C10 C11 146(3) 19_666 . ?
C10 C10 C11 113.3(17) 21_665 . ?
C7 C10 C11 134(3) 3_556 . ?
C14 C10 C11 119.0(11) . . ?
C9 C10 C11 121.7(12) . . ?
C7 C10 C8 67(3) 19_666 19_666 ?
C10 C10 C8 83.2(16) 21_665 19_666 ?
C7 C10 C8 74.2(14) 3_556 19_666 ?
C14 C10 C8 25.2(12) . 19_666 ?
C9 C10 C8 95.4(11) . 19_666 ?
C11 C10 C8 142.9(15) . 19_666 ?
C7 C10 C6 21(2) 19_666 19_666 ?
C10 C10 C6 70.0(8) 21_665 19_666 ?
C7 C10 C6 45.2(8) 3_556 19_666 ?
C14 C10 C6 111.3(13) . 19_666 ?
C9 C10 C6 13.1(8) . 19_666 ?
C11 C10 C6 129.7(14) . 19_666 ?
C8 C10 C6 86.6(11) 19_666 19_666 ?
C7 C10 C14 84(3) 19_666 21_665 ?
C10 C10 C14 47.4(9) 21_665 21_665 ?
C7 C10 C14 54.3(17) 3_556 21_665 ?
C14 C10 C14 39.7(17) . 21_665 ?
C9 C10 C14 92.9(12) . 21_665 ?
C11 C10 C14 127.6(18) . 21_665 ?
C8 C10 C14 42.0(13) 19_666 21_665 ?
C6 C10 C14 92.8(12) 19_666 21_665 ?
C7 C10 C8 65(2) 19_666 3_556 ?
C10 C10 C8 52.0(9) 21_665 3_556 ?
C7 C10 C8 47.2(10) 3_556 3_556 ?
C14 C10 C8 41.9(11) . 3_556 ?
C9 C10 C8 80.1(11) . 3_556 ?
C11 C10 C8 147(2) . 3_556 ?
C8 C10 C8 31.1(17) 19_666 3_556 ?
C6 C10 C8 77.0(9) 19_666 3_556 ?
C14 C10 C8 19.6(9) 21_665 3_556 ?
C12 C11 C10 119.8(12) . . ?
C12 C11 C7 129.6(13) . 19_666 ?
C10 C11 C7 10.3(11) . 19_666 ?
C11 C12 C13 120.7(11) . . ?
C11 C12 C12 132.0(9) . 24_565 ?
C13 C12 C12 105.4(9) . 24_565 ?
C12 C13 N1 119.0(13) . . ?
C8 C14 C14 80(4) 19_666 21_665 ?
C8 C14 C8 50(3) 19_666 3_556 ?
C14 C14 C8 30.0(14) 21_665 3_556 ?
C8 C14 N1 148(4) 19_666 . ?
C14 C14 N1 109.1(19) 21_665 . ?
C8 C14 N1 133(3) 3_556 . ?
C8 C14 C10 87(3) 19_666 . ?
C14 C14 C10 92.9(15) 21_665 . ?
C8 C14 C10 90.9(18) 3_556 . ?
N1 C14 C10 121.8(12) . . ?
C8 C14 C6 38(3) 19_666 . ?
C14 C14 C6 64.1(12) 21_665 . ?
C8 C14 C6 42.5(13) 3_556 . ?
N1 C14 C6 116.6(13) . . ?
C10 C14 C6 121.5(11) . . ?
C8 C14 C7 64(3) 19_666 19_666 ?
C14 C14 C7 87.4(13) 21_665 19_666 ?
C8 C14 C7 74.9(15) 3_556 19_666 ?
N1 C14 C7 145.0(15) . 19_666 ?
C10 C14 C7 23.9(10) . 19_666 ?
C6 C14 C7 98.3(12) . 19_666 ?
C8 C14 C9 25(2) 19_666 19_666 ?
C14 C14 C9 71.7(9) 21_665 19_666 ?
C8 C14 C9 45.2(9) 3_556 19_666 ?
N1 C14 C9 126.8(16) . 19_666 ?
C10 C14 C9 111.1(14) . 19_666 ?
C6 C14 C9 13.9(9) . 19_666 ?
C7 C14 C9 87.3(12) 19_666 19_666 ?
C8 C14 C10 81(4) 19_666 21_665 ?
C14 C14 C10 47.4(9) 21_665 21_665 ?
C8 C14 C10 52.7(17) 3_556 21_665 ?
N1 C14 C10 128(2) . 21_665 ?
C10 C14 C10 45.4(17) . 21_665 ?
C6 C14 C10 94.2(12) . 21_665 ?
C7 C14 C10 45.0(9) 19_666 21_665 ?
C9 C14 C10 92.3(12) 19_666 21_665 ?
C8 C14 C7 63(3) 19_666 3_556 ?
C14 C14 C7 53.8(9) 21_665 3_556 ?
C8 C14 C7 46.3(10) 3_556 3_556 ?
N1 C14 C7 147(2) . 3_556 ?
C10 C14 C7 44.7(11) . 3_556 ?
C6 C14 C7 82.8(10) . 3_556 ?
C7 C14 C7 33.6(12) 19_666 3_556 ?
C9 C14 C7 77.7(9) 19_666 3_556 ?
C10 C14 C7 19.0(8) 21_665 3_556 ?


# 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 -0.063 -0.048 0.000 6341 1451 ' '
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        73.93
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.475
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.209
####################################################################### 
# 
# 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_s6-96a
_database_code_depnum_ccdc_archive 'CCDC 1052692'
_audit_update_record             
;
2015-03-08 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H11 Cu2 N O10'
_chemical_formula_weight         612.5

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'
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'
Cu Cu -1.9646 0.5888 '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'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -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'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'y+2/3, x+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'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, 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'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+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'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'

_cell_length_a                   18.6463(4)
_cell_length_b                   18.6463(4)
_cell_length_c                   38.5563(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     11609.4(5)
_cell_formula_units_Z            9
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8262
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14539
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         74.29
_reflns_number_total             2856
_reflns_number_gt                2401
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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         2856
_refine_ls_number_parameters     154
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0944
_refine_ls_wR_factor_ref         0.2937
_refine_ls_wR_factor_gt          0.2761
_refine_ls_goodness_of_fit_ref   1.299
_refine_ls_restrained_S_all      1.295
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.476532(18) 0.95306(4) 1.028252(16) 0.0400(4) Uani 1 2 d S . .
N1 N 0.157(3) 1.017(2) 0.8804(6) 0.25(3) Uani 0.25 1 d PD A -1
O1 O 0.41023(19) 0.96867(18) 0.95605(8) 0.0638(8) Uani 1 1 d . . -1
O2 O 0.37166(18) 0.88949(17) 1.00334(7) 0.0597(7) Uani 1 1 d . . -1
O1W O 0.4412(2) 0.8823(5) 1.07470(17) 0.114(2) Uani 1 2 d S . .
C1 C 0.3614(3) 0.9076(2) 0.97337(10) 0.0520(8) Uani 1 1 d . . .
C2 C 0.2801(3) 0.8485(2) 0.95612(11) 0.0583(10) Uani 1 1 d . . .
C3 C 0.22298(19) 0.77702(19) 0.97315(14) 0.0554(12) Uani 1 2 d S . .
H3 H 0.2325 0.7675 0.9959 0.066 Uiso 1 2 calc SR . .
C4 C 0.2657(3) 0.8627(3) 0.92205(13) 0.0780(16) Uani 1 1 d . . .
H4 H 0.3042 0.9107 0.9107 0.094 Uiso 1 1 calc R . .
C5 C 0.1945(3) 0.8055(3) 0.9049(2) 0.087(3) Uani 1 2 d S . .
C6 C 0.1717(6) 0.8283(6) 0.8711(6) 0.066(6) Uani 0.50 2 d SPD . .
C7 C 0.1692(14) 0.7756(11) 0.8453(7) 0.14(2) Uani 0.25 1 d PD . .
H7 H 0.1752 0.7288 0.8511 0.162 Uiso 0.25 1 d PR . .
C8 C 0.158(2) 0.7906(15) 0.8110(6) 0.113(16) Uani 0.25 1 d PD . .
H8 H 0.1580 0.7548 0.7931 0.136 Uiso 0.25 1 d PR . .
C9 C 0.1456(7) 0.8544(7) 0.8024(5) 0.065(6) Uani 0.50 2 d SPD . .
C10 C 0.155(2) 0.9124(13) 0.8280(5) 0.091(9) Uani 0.25 1 d PD . .
C11 C 0.147(2) 0.9812(16) 0.8205(5) 0.120(12) Uani 0.25 1 d PD . .
H11 H 0.1427 0.9939 0.7967 0.144 Uiso 0.25 1 d PR . .
C12 C 0.143(3) 1.029(2) 0.8464(6) 0.20(3) Uani 0.25 1 d PD . .
H12 H 0.1316 1.0727 0.8408 0.245 Uiso 0.25 1 d PR A .
C13 C 0.157(3) 0.943(2) 0.8884(5) 0.18(2) Uani 0.25 1 d PDU . .
H13 H 0.1523 0.9256 0.9121 0.213 Uiso 0.25 1 d PR A .
C14 C 0.166(2) 0.8973(13) 0.8624(5) 0.088(10) Uani 0.25 1 d PD . .


_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 1.958(3) . ?
Cu1 O2 1.958(3) 22 ?
Cu1 O1 1.968(3) 19_677 ?
Cu1 O1 1.968(3) 4_677 ?
Cu1 O1W 2.124(5) . ?
Cu1 Cu1 2.6541(12) 19_677 ?
N1 C12 1.381(16) . ?
N1 C13 1.401(17) . ?
O1 C1 1.239(5) . ?
O1 Cu1 1.968(3) 19_677 ?
O2 C1 1.245(5) . ?
C1 C2 1.512(5) . ?
C2 C3 1.386(5) . ?
C2 C4 1.392(6) . ?
C3 C2 1.386(5) 24_665 ?
C4 C5 1.387(6) . ?
C5 C4 1.387(6) 24_665 ?
C5 C6 1.50(2) . ?
C5 C9 1.58(2) 31_566 ?
C6 C9 0.58(3) 31_566 ?
C6 C8 1.04(4) 18_456 ?
C6 C8 1.04(4) 31_566 ?
C6 C7 1.382(16) 24_665 ?
C6 C7 1.382(16) . ?
C6 C14 1.386(15) . ?
C6 C14 1.386(15) 24_665 ?
C6 C10 1.91(3) 18_456 ?
C6 C10 1.91(3) 31_566 ?
C7 C10 0.56(3) 31_566 ?
C7 C9 0.94(3) 31_566 ?
C7 C7 1.03(4) 24_665 ?
C7 C10 1.27(3) 18_456 ?
C7 C8 1.388(15) . ?
C7 C8 1.58(4) 18_456 ?
C7 C14 1.58(4) 31_566 ?
C7 C8 1.71(3) 24_665 ?
C7 C11 1.86(3) 31_566 ?
C7 C8 1.86(3) 31_566 ?
C7 C14 1.93(3) 18_456 ?
C8 C14 0.57(3) 31_566 ?
C8 C8 0.96(7) 24_665 ?
C8 C6 1.04(4) 31_566 ?
C8 C14 1.21(4) 18_456 ?
C8 C9 1.361(15) . ?
C8 C10 1.41(4) 31_566 ?
C8 C7 1.58(4) 18_456 ?
C8 C7 1.71(3) 24_665 ?
C8 C10 1.79(4) 18_456 ?
C8 C7 1.86(3) 31_566 ?
C8 C13 1.92(3) 31_566 ?
C9 C6 0.58(3) 31_566 ?
C9 C7 0.94(3) 31_566 ?
C9 C7 0.94(3) 18_456 ?
C9 C8 1.361(16) 24_665 ?
C9 C10 1.408(15) . ?
C9 C10 1.408(15) 24_665 ?
C9 C5 1.58(2) 31_566 ?
C9 C14 1.82(3) 18_456 ?
C9 C14 1.82(3) 31_566 ?
C10 C7 0.56(3) 31_566 ?
C10 C10 1.26(6) 24_665 ?
C10 C7 1.27(2) 18_456 ?
C10 C14 1.391(14) . ?
C10 C11 1.395(15) . ?
C10 C8 1.41(4) 31_566 ?
C10 C8 1.79(4) 18_456 ?
C10 C14 1.85(3) 24_665 ?
C10 C6 1.91(3) 31_566 ?
C11 C12 1.370(16) . ?
C11 C7 1.86(3) 31_566 ?
C12 C12 1.58(4) 23_575 ?
C13 C14 1.383(16) . ?
C13 C13 1.88(8) 24_665 ?
C13 C8 1.92(3) 31_566 ?
C13 C14 2.03(4) 24_665 ?
C14 C8 0.57(3) 31_566 ?
C14 C14 1.18(6) 24_665 ?
C14 C8 1.21(4) 18_456 ?
C14 C7 1.58(4) 31_566 ?
C14 C9 1.82(3) 31_566 ?
C14 C10 1.85(3) 24_665 ?
C14 C7 1.93(3) 18_456 ?
C14 C13 2.03(4) 24_665 ?

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 88.2(2) . 22 ?
O2 Cu1 O1 167.50(13) . 19_677 ?
O2 Cu1 O1 89.94(16) 22 19_677 ?
O2 Cu1 O1 89.94(15) . 4_677 ?
O2 Cu1 O1 167.50(13) 22 4_677 ?
O1 Cu1 O1 89.2(2) 19_677 4_677 ?
O2 Cu1 O1W 97.6(2) . . ?
O2 Cu1 O1W 97.57(19) 22 . ?
O1 Cu1 O1W 94.9(2) 19_677 . ?
O1 Cu1 O1W 94.9(2) 4_677 . ?
O2 Cu1 Cu1 84.07(9) . 19_677 ?
O2 Cu1 Cu1 84.07(9) 22 19_677 ?
O1 Cu1 Cu1 83.43(9) 19_677 19_677 ?
O1 Cu1 Cu1 83.43(9) 4_677 19_677 ?
O1W Cu1 Cu1 177.7(3) . 19_677 ?
C12 N1 C13 118.0(15) . . ?
C1 O1 Cu1 122.6(3) . 19_677 ?
C1 O2 Cu1 122.2(3) . . ?
O1 C1 O2 127.5(4) . . ?
O1 C1 C2 116.2(3) . . ?
O2 C1 C2 116.4(3) . . ?
C3 C2 C4 120.1(4) . . ?
C3 C2 C1 120.1(4) . . ?
C4 C2 C1 119.6(4) . . ?
C2 C3 C2 119.7(5) 24_665 . ?
C5 C4 C2 120.4(4) . . ?
C4 C5 C4 119.4(6) . 24_665 ?
C4 C5 C6 119.8(3) . . ?
C4 C5 C6 119.8(3) 24_665 . ?
C4 C5 C9 119.7(4) . 31_566 ?
C4 C5 C9 119.7(4) 24_665 31_566 ?
C6 C5 C9 21.4(9) . 31_566 ?
C9 C6 C8 111(5) 31_566 18_456 ?
C9 C6 C8 111(5) 31_566 31_566 ?
C8 C6 C8 55(4) 18_456 31_566 ?
C9 C6 C7 32(3) 31_566 24_665 ?
C8 C6 C7 99.4(19) 18_456 24_665 ?
C8 C6 C7 80(3) 31_566 24_665 ?
C9 C6 C7 32(3) 31_566 . ?
C8 C6 C7 80(3) 18_456 . ?
C8 C6 C7 99.4(19) 31_566 . ?
C7 C6 C7 43.7(17) 24_665 . ?
C9 C6 C14 132(4) 31_566 . ?
C8 C6 C14 58(2) 18_456 . ?
C8 C6 C14 22(2) 31_566 . ?
C7 C6 C14 100.3(12) 24_665 . ?
C7 C6 C14 119.7(11) . . ?
C9 C6 C14 132(4) 31_566 24_665 ?
C8 C6 C14 22(2) 18_456 24_665 ?
C8 C6 C14 58(2) 31_566 24_665 ?
C7 C6 C14 119.7(11) 24_665 24_665 ?
C7 C6 C14 100.3(12) . 24_665 ?
C14 C6 C14 50(3) . 24_665 ?
C9 C6 C5 87(4) 31_566 . ?
C8 C6 C5 146(2) 18_456 . ?
C8 C6 C5 146(2) 31_566 . ?
C7 C6 C5 109.9(13) 24_665 . ?
C7 C6 C5 109.9(13) . . ?
C14 C6 C5 129.6(13) . . ?
C14 C6 C5 129.6(13) 24_665 . ?
C9 C6 C10 26(2) 31_566 18_456 ?
C8 C6 C10 104(3) 18_456 18_456 ?
C8 C6 C10 87(2) 31_566 18_456 ?
C7 C6 C10 7.0(14) 24_665 18_456 ?
C7 C6 C10 41.7(10) . 18_456 ?
C14 C6 C10 107.1(17) . 18_456 ?
C14 C6 C10 125.2(15) 24_665 18_456 ?
C5 C6 C10 103.7(15) . 18_456 ?
C9 C6 C10 26(2) 31_566 31_566 ?
C8 C6 C10 87(2) 18_456 31_566 ?
C8 C6 C10 104(3) 31_566 31_566 ?
C7 C6 C10 41.7(10) 24_665 31_566 ?
C7 C6 C10 7.0(14) . 31_566 ?
C14 C6 C10 125.2(15) . 31_566 ?
C14 C6 C10 107.1(17) 24_665 31_566 ?
C5 C6 C10 103.7(15) . 31_566 ?
C10 C6 C10 39(2) 18_456 31_566 ?
C10 C7 C9 137(6) 31_566 31_566 ?
C10 C7 C7 102(5) 31_566 24_665 ?
C9 C7 C7 57.0(17) 31_566 24_665 ?
C10 C7 C10 76(6) 31_566 18_456 ?
C9 C7 C10 77.5(15) 31_566 18_456 ?
C7 C7 C10 25.6(17) 24_665 18_456 ?
C10 C7 C6 155(5) 31_566 . ?
C9 C7 C6 19.0(17) 31_566 . ?
C7 C7 C6 68.1(8) 24_665 . ?
C10 C7 C6 91.9(16) 18_456 . ?
C10 C7 C8 81(4) 31_566 . ?
C9 C7 C8 129(2) 31_566 . ?
C7 C7 C8 88.6(8) 24_665 . ?
C10 C7 C8 85(2) 18_456 . ?
C6 C7 C8 119.8(13) . . ?
C10 C7 C8 164(5) 31_566 18_456 ?
C9 C7 C8 59.2(19) 31_566 18_456 ?
C7 C7 C8 88.7(7) 24_665 18_456 ?
C10 C7 C8 114(2) 18_456 18_456 ?
C6 C7 C8 40.7(17) . 18_456 ?
C8 C7 C8 87.0(18) . 18_456 ?
C10 C7 C14 60(4) 31_566 31_566 ?
C9 C7 C14 145(3) 31_566 31_566 ?
C7 C7 C14 92.7(15) 24_665 31_566 ?
C10 C7 C14 80(3) 18_456 31_566 ?
C6 C7 C14 139.7(15) . 31_566 ?
C8 C7 C14 20.8(13) . 31_566 ?
C8 C7 C14 107(2) 18_456 31_566 ?
C10 C7 C8 89(4) 31_566 24_665 ?
C9 C7 C8 102(3) 31_566 24_665 ?
C7 C7 C8 54.4(15) 24_665 24_665 ?
C10 C7 C8 54(2) 18_456 24_665 ?
C6 C7 C8 101.2(18) . 24_665 ?
C8 C7 C8 34(2) . 24_665 ?
C8 C7 C8 86.8(15) 18_456 24_665 ?
C14 C7 C8 42.8(10) 31_566 24_665 ?
C10 C7 C11 29(4) 31_566 31_566 ?
C9 C7 C11 118(3) 31_566 31_566 ?
C7 C7 C11 111.6(14) 24_665 31_566 ?
C10 C7 C11 89(2) 18_456 31_566 ?
C6 C7 C11 131.9(14) . 31_566 ?
C8 C7 C11 108.1(15) . 31_566 ?
C8 C7 C11 154.4(19) 18_456 31_566 ?
C14 C7 C11 87.7(14) 31_566 31_566 ?
C8 C7 C11 117.4(14) 24_665 31_566 ?
C10 C7 C8 157(6) 31_566 31_566 ?
C9 C7 C8 44.5(14) 31_566 31_566 ?
C7 C7 C8 57.7(18) 24_665 31_566 ?
C10 C7 C8 82.9(18) 18_456 31_566 ?
C6 C7 C8 33.6(14) . 31_566 ?
C8 C7 C8 86.7(15) . 31_566 ?
C8 C7 C8 31(2) 18_456 31_566 ?
C14 C7 C8 106(2) 31_566 31_566 ?
C8 C7 C8 70(2) 24_665 31_566 ?
C11 C7 C8 162(2) 31_566 31_566 ?
C10 C7 C14 74(5) 31_566 18_456 ?
C9 C7 C14 109.7(17) 31_566 18_456 ?
C7 C7 C14 55.1(10) 24_665 18_456 ?
C10 C7 C14 46.1(12) 18_456 18_456 ?
C6 C7 C14 113.4(13) . 18_456 ?
C8 C7 C14 38.5(13) . 18_456 ?
C8 C7 C14 103(2) 18_456 18_456 ?
C14 C7 C14 38(2) 31_566 18_456 ?
C8 C7 C14 16.6(12) 24_665 18_456 ?
C11 C7 C14 101.1(19) 31_566 18_456 ?
C8 C7 C14 84.3(16) 31_566 18_456 ?
C14 C8 C8 101(6) 31_566 24_665 ?
C14 C8 C6 115(6) 31_566 31_566 ?
C8 C8 C6 63(2) 24_665 31_566 ?
C14 C8 C14 74(7) 31_566 18_456 ?
C8 C8 C14 27.5(17) 24_665 18_456 ?
C6 C8 C14 76(2) 31_566 18_456 ?
C14 C8 C9 138(5) 31_566 . ?
C8 C8 C9 69.4(15) 24_665 . ?
C6 C8 C9 23.4(15) 31_566 . ?
C14 C8 C9 90(2) 18_456 . ?
C14 C8 C7 99(4) 31_566 . ?
C8 C8 C7 91.4(8) 24_665 . ?
C6 C8 C7 139(2) 31_566 . ?
C14 C8 C7 96(2) 18_456 . ?
C9 C8 C7 121.1(13) . . ?
C14 C8 C10 76(4) 31_566 31_566 ?
C8 C8 C10 96(2) 24_665 31_566 ?
C6 C8 C10 157(3) 31_566 31_566 ?
C14 C8 C10 90(3) 18_456 31_566 ?
C9 C8 C10 143.6(15) . 31_566 ?
C7 C8 C10 23.1(13) . 31_566 ?
C14 C8 C7 162(6) 31_566 18_456 ?
C8 C8 C7 91.3(7) 24_665 18_456 ?
C6 C8 C7 59.6(18) 31_566 18_456 ?
C14 C8 C7 118.0(17) 18_456 18_456 ?
C9 C8 C7 36.6(14) . 18_456 ?
C7 C8 C7 93.0(18) . 18_456 ?
C10 C8 C7 115(3) 31_566 18_456 ?
C14 C8 C7 104(5) 31_566 24_665 ?
C8 C8 C7 54.4(14) 24_665 24_665 ?
C6 C8 C7 110(3) 31_566 24_665 ?
C14 C8 C7 63(2) 18_456 24_665 ?
C9 C8 C7 102.0(16) . 24_665 ?
C7 C8 C7 37.1(10) . 24_665 ?
C10 C8 C7 46.9(11) 31_566 24_665 ?
C7 C8 C7 93.2(15) 18_456 24_665 ?
C14 C8 C10 87(5) 31_566 18_456 ?
C8 C8 C10 51.7(12) 24_665 18_456 ?
C6 C8 C10 114(2) 31_566 18_456 ?
C14 C8 C10 50.9(14) 18_456 18_456 ?
C9 C8 C10 112.8(16) . 18_456 ?
C7 C8 C10 44.9(11) . 18_456 ?
C10 C8 C10 44(3) 31_566 18_456 ?
C7 C8 C10 110.7(18) 18_456 18_456 ?
C7 C8 C10 18.3(10) 24_665 18_456 ?
C14 C8 C7 156(7) 31_566 31_566 ?
C8 C8 C7 57.7(18) 24_665 31_566 ?
C6 C8 C7 47.0(11) 31_566 31_566 ?
C14 C8 C7 84.7(18) 18_456 31_566 ?
C9 C8 C7 29.1(13) . 31_566 ?
C7 C8 C7 93.3(15) . 31_566 ?
C10 C8 C7 115(2) 31_566 31_566 ?
C7 C8 C7 33.5(14) 18_456 31_566 ?
C7 C8 C7 74.0(18) 24_665 31_566 ?
C10 C8 C7 87.5(14) 18_456 31_566 ?
C14 C8 C13 15(3) 31_566 31_566 ?
C8 C8 C13 103.8(15) 24_665 31_566 ?
C6 C8 C13 103(3) 31_566 31_566 ?
C14 C8 C13 77(3) 18_456 31_566 ?
C9 C8 C13 124.7(17) . 31_566 ?
C7 C8 C13 113.6(16) . 31_566 ?
C10 C8 C13 90.5(17) 31_566 31_566 ?
C7 C8 C13 149(2) 18_456 31_566 ?
C7 C8 C13 118.0(18) 24_665 31_566 ?
C10 C8 C13 100(2) 18_456 31_566 ?
C7 C8 C13 149(3) 31_566 31_566 ?
C6 C9 C7 129(4) 31_566 31_566 ?
C6 C9 C7 129(4) 31_566 18_456 ?
C7 C9 C7 66(3) 31_566 18_456 ?
C6 C9 C8 46(4) 31_566 24_665 ?
C7 C9 C8 84(3) 31_566 24_665 ?
C7 C9 C8 106(2) 18_456 24_665 ?
C6 C9 C8 46(4) 31_566 . ?
C7 C9 C8 106(2) 31_566 . ?
C7 C9 C8 84(3) 18_456 . ?
C8 C9 C8 41(3) 24_665 . ?
C6 C9 C10 144(3) 31_566 . ?
C7 C9 C10 16(2) 31_566 . ?
C7 C9 C10 61.6(17) 18_456 . ?
C8 C9 C10 99.9(13) 24_665 . ?
C8 C9 C10 119.2(11) . . ?
C6 C9 C10 144(3) 31_566 24_665 ?
C7 C9 C10 61.6(17) 31_566 24_665 ?
C7 C9 C10 16(2) 18_456 24_665 ?
C8 C9 C10 119.2(11) 24_665 24_665 ?
C8 C9 C10 99.9(13) . 24_665 ?
C10 C9 C10 53(3) . 24_665 ?
C6 C9 C5 71(4) 31_566 31_566 ?
C7 C9 C5 137(3) 31_566 31_566 ?
C7 C9 C5 137(3) 18_456 31_566 ?
C8 C9 C5 111.5(15) 24_665 31_566 ?
C8 C9 C5 111.5(15) . 31_566 ?
C10 C9 C5 128.2(11) . 31_566 ?
C10 C9 C5 128.2(11) 24_665 31_566 ?
C6 C9 C14 34(3) 31_566 18_456 ?
C7 C9 C14 95(2) 31_566 18_456 ?
C7 C9 C14 116(3) 18_456 18_456 ?
C8 C9 C14 12.1(16) 24_665 18_456 ?
C8 C9 C14 41.4(15) . 18_456 ?
C10 C9 C14 110.6(18) . 18_456 ?
C10 C9 C14 129.8(14) 24_665 18_456 ?
C5 C9 C14 99.9(14) 31_566 18_456 ?
C6 C9 C14 34(3) 31_566 31_566 ?
C7 C9 C14 116(3) 31_566 31_566 ?
C7 C9 C14 95(2) 18_456 31_566 ?
C8 C9 C14 41.4(15) 24_665 31_566 ?
C8 C9 C14 12.1(16) . 31_566 ?
C10 C9 C14 129.8(14) . 31_566 ?
C10 C9 C14 110.6(18) 24_665 31_566 ?
C5 C9 C14 99.9(14) 31_566 31_566 ?
C14 C9 C14 38(2) 18_456 31_566 ?
C7 C10 C10 78(5) 31_566 24_665 ?
C7 C10 C7 52(4) 31_566 18_456 ?
C10 C10 C7 25.6(17) 24_665 18_456 ?
C7 C10 C14 99(4) 31_566 . ?
C10 C10 C14 88.4(15) 24_665 . ?
C7 C10 C14 93(2) 18_456 . ?
C7 C10 C11 140(5) 31_566 . ?
C10 C10 C11 114(2) 24_665 . ?
C7 C10 C11 132(3) 18_456 . ?
C14 C10 C11 118.4(12) . . ?
C7 C10 C9 27(4) 31_566 . ?
C10 C10 C9 63.4(14) 24_665 . ?
C7 C10 C9 40.9(14) 18_456 . ?
C14 C10 C9 119.3(11) . . ?
C11 C10 C9 122.1(13) . . ?
C7 C10 C8 76(4) 31_566 31_566 ?
C10 C10 C8 84(2) 24_665 31_566 ?
C7 C10 C8 79(2) 18_456 31_566 ?
C14 C10 C8 23.4(14) . 31_566 ?
C11 C10 C8 140.7(17) . 31_566 ?
C9 C10 C8 97.2(13) . 31_566 ?
C7 C10 C8 72(4) 31_566 18_456 ?
C10 C10 C8 51.7(12) 24_665 18_456 ?
C7 C10 C8 50.5(14) 18_456 18_456 ?
C14 C10 C8 42.3(14) . 18_456 ?
C11 C10 C8 146(2) . 18_456 ?
C9 C10 C8 81.9(13) . 18_456 ?
C8 C10 C8 32(3) 31_566 18_456 ?
C7 C10 C14 90(5) 31_566 24_665 ?
C10 C10 C14 48.7(11) 24_665 24_665 ?
C7 C10 C14 57(2) 18_456 24_665 ?
C14 C10 C14 39.6(18) . 24_665 ?
C11 C10 C14 128(2) . 24_665 ?
C9 C10 C14 94.8(15) . 24_665 ?
C8 C10 C14 40.7(19) 31_566 24_665 ?
C8 C10 C14 17.9(12) 18_456 24_665 ?
C7 C10 C6 18(3) 31_566 31_566 ?
C10 C10 C6 70.7(10) 24_665 31_566 ?
C7 C10 C6 46.4(10) 18_456 31_566 ?
C14 C10 C6 114.3(16) . 31_566 ?
C11 C10 C6 127.2(18) . 31_566 ?
C9 C10 C6 10.2(9) . 31_566 ?
C8 C10 C6 91.2(16) 31_566 31_566 ?
C8 C10 C6 80.8(12) 18_456 31_566 ?
C14 C10 C6 95.6(16) 24_665 31_566 ?
C12 C11 C10 121.2(13) . . ?
C12 C11 C7 131.9(16) . 31_566 ?
C10 C11 C7 11.2(15) . 31_566 ?
C11 C12 N1 120.1(14) . . ?
C11 C12 C12 133.0(11) . 23_575 ?
N1 C12 C12 105.5(10) . 23_575 ?
C14 C13 N1 120.1(15) . . ?
C14 C13 C13 75(2) . 24_665 ?
N1 C13 C13 119(2) . 24_665 ?
C14 C13 C8 6.0(14) . 31_566 ?
N1 C13 C8 125.1(18) . 31_566 ?
C13 C13 C8 76.2(15) 24_665 31_566 ?
C14 C13 C14 34.2(18) . 24_665 ?
N1 C13 C14 128.7(19) . 24_665 ?
C13 C13 C14 41.2(11) 24_665 24_665 ?
C8 C13 C14 35.4(11) 31_566 24_665 ?
C8 C14 C14 79(6) 31_566 24_665 ?
C8 C14 C8 51(5) 31_566 18_456 ?
C14 C14 C8 27.5(17) 24_665 18_456 ?
C8 C14 C13 159(5) 31_566 . ?
C14 C14 C13 105(2) 24_665 . ?
C8 C14 C13 130(3) 18_456 . ?
C8 C14 C6 43(4) 31_566 . ?
C14 C14 C6 64.8(13) 24_665 . ?
C8 C14 C6 46.9(19) 18_456 . ?
C13 C14 C6 119.3(15) . . ?
C8 C14 C10 80(4) 31_566 . ?
C14 C14 C10 91.6(15) 24_665 . ?
C8 C14 C10 87(2) 18_456 . ?
C13 C14 C10 119.6(13) . . ?
C6 C14 C10 120.2(12) . . ?
C8 C14 C7 60(4) 31_566 31_566 ?
C14 C14 C7 87.3(15) 24_665 31_566 ?
C8 C14 C7 74.1(18) 18_456 31_566 ?
C13 C14 C7 140.0(17) . 31_566 ?
C6 C14 C7 100.5(15) . 31_566 ?
C10 C14 C7 20.5(13) . 31_566 ?
C8 C14 C9 30(4) 31_566 31_566 ?
C14 C14 C9 71.1(10) 24_665 31_566 ?
C8 C14 C9 48.3(12) 18_456 31_566 ?
C13 C14 C9 131.0(19) . 31_566 ?
C6 C14 C9 13.6(11) . 31_566 ?
C10 C14 C9 109.3(16) . 31_566 ?
C7 C14 C9 89.0(15) 31_566 31_566 ?
C8 C14 C10 75(5) 31_566 24_665 ?
C14 C14 C10 48.7(11) 24_665 24_665 ?
C8 C14 C10 50(2) 18_456 24_665 ?
C13 C14 C10 123(2) . 24_665 ?
C6 C14 C10 95.1(15) . 24_665 ?
C10 C14 C10 43(2) . 24_665 ?
C7 C14 C10 42.5(10) 31_566 24_665 ?
C9 C14 C10 91.6(14) 31_566 24_665 ?
C8 C14 C7 59(4) 31_566 18_456 ?
C14 C14 C7 55.1(10) 24_665 18_456 ?
C8 C14 C7 45.7(13) 18_456 18_456 ?
C13 C14 C7 140(3) . 18_456 ?
C6 C14 C7 85.5(13) . 18_456 ?
C10 C14 C7 41.1(12) . 18_456 ?
C7 C14 C7 32.2(14) 31_566 18_456 ?
C9 C14 C7 79.2(11) 31_566 18_456 ?
C10 C14 C7 16.9(9) 24_665 18_456 ?
C8 C14 C13 117(6) 31_566 24_665 ?
C14 C14 C13 41.2(11) 24_665 24_665 ?
C8 C14 C13 67(2) 18_456 24_665 ?
C13 C14 C13 63(3) . 24_665 ?
C6 C14 C13 86.5(17) . 24_665 ?
C10 C14 C13 111(2) . 24_665 ?
C7 C14 C13 118(2) 31_566 24_665 ?
C9 C14 C13 98.5(16) 31_566 24_665 ?
C10 C14 C13 76.1(14) 24_665 24_665 ?
C7 C14 C13 89.4(15) 18_456 24_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 -0.060 -0.045 0.000 6308 1506 ' '
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        74.29
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.520
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.215
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1055566'
_audit_update_record             
;
2015-03-22 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H16 Cu2 N2 O11'
_chemical_formula_weight         647.48

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'
Cd Cd 0.1185 4.6533 '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'
N N 0.0311 0.0180 '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'
'y, x, -z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+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'
'y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'-y, -x, z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-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'
'-y+1/3, -x+2/3, z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   18.5565(4)
_cell_length_b                   18.5565(4)
_cell_length_c                   38.6189(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     11516.6(4)
_cell_formula_units_Z            9
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2934
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14548
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         73.88
_reflns_number_total             2821
_reflns_number_gt                2491
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1244P)²+16.7180P] 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         2821
_refine_ls_number_parameters     155
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1864
_refine_ls_wR_factor_gt          0.1788
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_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
C1 C 0.57431(17) 0.6938(2) 0.36021(7) 0.0573(7) Uani 1 1 d . . .
C2 C 0.51571(19) 0.6138(2) 0.37723(8) 0.0667(9) Uani 1 1 d . . .
C3 C 0.44409(15) 0.55591(15) 0.36071(10) 0.0587(10) Uani 1 2 d S . .
H3 H 0.4346 0.5654 0.3379 0.070 Uiso 1 2 calc SR . .
N2 N 0.5032(11) 0.3423(10) 0.5150(3) 0.105(5) Uani 0.25 1 d PDU . -1
N1 N 0.4902(13) 0.3784(12) 0.4447(4) 0.127(6) Uani 0.25 1 d PDU . -1
O1 O 0.55563(12) 0.70431(13) 0.33008(5) 0.0565(5) Uani 1 1 d . . -1
O2 O 0.63666(12) 0.74507(15) 0.37744(5) 0.0684(6) Uani 1 1 d . . -1
O3 O 0.7865(3) 0.89324(15) 0.40827(11) 0.1170(17) Uani 1 2 d S . .
Cu1 Cu 0.71442(3) 0.857211(13) 0.361452(11) 0.0419(2) Uani 1 2 d S . .
C4 C 0.5296(2) 0.5987(3) 0.41118(10) 0.0933(15) Uani 1 1 d . . .
H4 H 0.5781 0.6369 0.4225 0.112 Uiso 1 1 calc R . .
C5 C 0.4723(3) 0.5277(3) 0.42826(16) 0.110(3) Uani 1 2 d S . .
C6 C 0.4962(7) 0.5038(7) 0.4608(5) 0.094(8) Uani 0.50 2 d SPD . .
C7 C 0.5091(12) 0.5609(11) 0.4858(5) 0.133(16) Uani 0.25 1 d PD . .
H7A H 0.5103 0.6115 0.4795 0.159 Uiso 0.25 1 d PR . .
C8 C 0.521(2) 0.5479(12) 0.5205(5) 0.15(2) Uani 0.25 1 d PD . .
H8A H 0.5267 0.5880 0.5377 0.184 Uiso 0.25 1 d PR . .
C9 C 0.5227(6) 0.4773(6) 0.5307(4) 0.075(5) Uani 0.50 2 d SPD . .
C10 C 0.5019(18) 0.4152(10) 0.5055(4) 0.101(8) Uani 0.25 1 d PD . .
C11 C 0.4924(19) 0.4322(13) 0.4710(4) 0.111(10) Uani 0.25 1 d PD . .
C12 C 0.4850(17) 0.2832(11) 0.4892(5) 0.168(12) Uani 0.25 1 d PDU . .
H12A H 0.4701 0.2273 0.4953 0.202 Uiso 0.25 1 d PR . .
C13 C 0.4892(19) 0.3069(14) 0.4544(5) 0.165(11) Uani 0.25 1 d PDU . .
H13A H 0.4915 0.2718 0.4367 0.198 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
C1 O1 1.257(3) . ?
C1 O2 1.259(3) . ?
C1 C2 1.484(4) . ?
C2 C3 1.378(4) . ?
C2 C4 1.392(4) . ?
C3 C2 1.378(4) 21_665 ?
N2 C12 1.393(15) . ?
N2 C10 1.415(16) . ?
N2 C7 1.92(3) 19_666 ?
N1 C13 1.368(15) . ?
N1 C11 1.411(15) . ?
O1 Cu1 1.954(2) 31_665 ?
O2 Cu1 1.947(2) . ?
O3 Cu1 2.147(3) . ?
Cu1 O2 1.947(2) 24_565 ?
Cu1 O1 1.954(2) 31_665 ?
Cu1 O1 1.954(2) 18_655 ?
Cu1 Cu1 2.6595(8) 31_665 ?
C4 C5 1.379(4) . ?
C5 C4 1.379(4) 21_665 ?
C5 C6 1.47(2) . ?
C5 C9 1.594(16) 19_666 ?
C6 C9 0.69(3) 19_666 ?
C6 C8 1.11(3) 3_556 ?
C6 C8 1.11(3) 19_666 ?
C6 C11 1.35(2) 21_665 ?
C6 C11 1.35(2) . ?
C6 C7 1.362(17) . ?
C6 C7 1.362(17) 21_665 ?
C6 C10 1.97(2) 19_666 ?
C6 C10 1.97(2) 3_556 ?
C7 C10 0.66(3) 19_666 ?
C7 C9 0.92(2) 19_666 ?
C7 C8 1.29(4) 3_556 ?
C7 C7 1.30(3) 21_665 ?
C7 C8 1.396(15) . ?
C7 C10 1.561(19) 3_556 ?
C7 C11 1.67(3) 19_666 ?
C7 C8 1.82(3) 19_666 ?
C7 C11 1.89(3) 21_665 ?
C7 C8 1.90(3) 21_665 ?
C7 N2 1.92(3) 19_666 ?
C8 C11 0.63(4) 19_666 ?
C8 C6 1.11(3) 19_666 ?
C8 C8 1.27(6) 21_665 ?
C8 C7 1.29(4) 3_556 ?
C8 C9 1.386(16) . ?
C8 C10 1.39(4) 19_666 ?
C8 C11 1.47(3) 3_556 ?
C8 C8 1.81(4) 3_556 ?
C8 C7 1.82(3) 19_666 ?
C8 C7 1.90(3) 21_665 ?
C8 C10 1.92(2) 21_665 ?
C9 C6 0.69(3) 19_666 ?
C9 C7 0.92(2) 3_556 ?
C9 C7 0.92(2) 19_666 ?
C9 C8 1.386(16) 21_665 ?
C9 C10 1.406(13) . ?
C9 C10 1.406(13) 21_665 ?
C9 C5 1.594(16) 19_666 ?
C9 C11 1.84(3) 19_666 ?
C9 C11 1.84(3) 3_556 ?
C10 C7 0.66(3) 19_666 ?
C10 C8 1.39(4) 19_666 ?
C10 C11 1.400(15) . ?
C10 C10 1.54(5) 21_665 ?
C10 C7 1.561(19) 3_556 ?
C10 C8 1.92(2) 21_665 ?
C10 C6 1.97(2) 19_666 ?
C10 C8 1.97(3) 3_556 ?
C10 C11 2.03(3) 21_665 ?
C11 C8 0.63(4) 19_666 ?
C11 C11 1.40(5) 21_665 ?
C11 C8 1.47(3) 3_556 ?
C11 C7 1.67(3) 19_666 ?
C11 C9 1.84(3) 19_666 ?
C11 C7 1.89(3) 21_665 ?
C11 C10 2.03(3) 21_665 ?
C12 C13 1.405(16) . ?
C12 C12 1.51(3) 24 ?

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 C1 O2 126.3(3) . . ?
O1 C1 C2 116.4(3) . . ?
O2 C1 C2 117.3(2) . . ?
C3 C2 C4 118.8(3) . . ?
C3 C2 C1 120.9(3) . . ?
C4 C2 C1 120.1(3) . . ?
C2 C3 C2 121.4(4) . 21_665 ?
C12 N2 C10 116.9(12) . . ?
C12 N2 C7 128.8(13) . 19_666 ?
C10 N2 C7 14.9(11) . 19_666 ?
C13 N1 C11 118.1(12) . . ?
C1 O1 Cu1 122.4(2) . 31_665 ?
C1 O2 Cu1 123.38(19) . . ?
O2 Cu1 O2 88.56(17) . 24_565 ?
O2 Cu1 O1 167.81(8) . 31_665 ?
O2 Cu1 O1 90.14(11) 24_565 31_665 ?
O2 Cu1 O1 90.14(11) . 18_655 ?
O2 Cu1 O1 167.81(8) 24_565 18_655 ?
O1 Cu1 O1 88.57(13) 31_665 18_655 ?
O2 Cu1 O3 94.54(13) . . ?
O2 Cu1 O3 94.54(12) 24_565 . ?
O1 Cu1 O3 97.65(12) 31_665 . ?
O1 Cu1 O3 97.65(12) 18_655 . ?
O2 Cu1 Cu1 83.60(6) . 31_665 ?
O2 Cu1 Cu1 83.60(6) 24_565 31_665 ?
O1 Cu1 Cu1 84.21(6) 31_665 31_665 ?
O1 Cu1 Cu1 84.20(6) 18_655 31_665 ?
O3 Cu1 Cu1 177.39(16) . 31_665 ?
C5 C4 C2 120.7(3) . . ?
C4 C5 C4 119.4(5) . 21_665 ?
C4 C5 C6 119.5(3) . . ?
C4 C5 C6 119.5(3) 21_665 . ?
C4 C5 C9 119.5(3) . 19_666 ?
C4 C5 C9 119.5(3) 21_665 19_666 ?
C6 C5 C9 25.6(10) . 19_666 ?
C9 C6 C8 98(3) 19_666 3_556 ?
C9 C6 C8 98(3) 19_666 19_666 ?
C8 C6 C8 70(3) 3_556 19_666 ?
C9 C6 C11 125(3) 19_666 21_665 ?
C8 C6 C11 27.2(18) 3_556 21_665 ?
C8 C6 C11 72.6(19) 19_666 21_665 ?
C9 C6 C11 125(3) 19_666 . ?
C8 C6 C11 72.6(19) 3_556 . ?
C8 C6 C11 27.2(18) 19_666 . ?
C11 C6 C11 62(2) 21_665 . ?
C9 C6 C7 37.4(18) 19_666 . ?
C8 C6 C7 62(2) 3_556 . ?
C8 C6 C7 94.4(15) 19_666 . ?
C11 C6 C7 88.1(13) 21_665 . ?
C11 C6 C7 117.3(12) . . ?
C9 C6 C7 37.4(18) 19_666 21_665 ?
C8 C6 C7 94.4(16) 3_556 21_665 ?
C8 C6 C7 62(2) 19_666 21_665 ?
C11 C6 C7 117.3(12) 21_665 21_665 ?
C11 C6 C7 88.1(13) . 21_665 ?
C7 C6 C7 56.9(14) . 21_665 ?
C9 C6 C5 87(3) 19_666 . ?
C8 C6 C5 144.6(16) 3_556 . ?
C8 C6 C5 144.6(16) 19_666 . ?
C11 C6 C5 131.9(13) 21_665 . ?
C11 C6 C5 131.9(13) . . ?
C7 C6 C5 109.6(13) . . ?
C7 C6 C5 109.6(13) 21_665 . ?
C9 C6 C10 28.4(14) 19_666 19_666 ?
C8 C6 C10 71.0(15) 3_556 19_666 ?
C8 C6 C10 96.9(19) 19_666 19_666 ?
C11 C6 C10 97.2(16) 21_665 19_666 ?
C11 C6 C10 121.9(14) . 19_666 ?
C7 C6 C10 9.1(14) . 19_666 ?
C7 C6 C10 52.0(9) 21_665 19_666 ?
C5 C6 C10 103.2(15) . 19_666 ?
C9 C6 C10 28.4(14) 19_666 3_556 ?
C8 C6 C10 96.9(19) 3_556 3_556 ?
C8 C6 C10 71.0(15) 19_666 3_556 ?
C11 C6 C10 121.9(14) 21_665 3_556 ?
C11 C6 C10 97.2(16) . 3_556 ?
C7 C6 C10 52.0(9) . 3_556 ?
C7 C6 C10 9.1(14) 21_665 3_556 ?
C5 C6 C10 103.2(15) . 3_556 ?
C10 C6 C10 45.9(18) 19_666 3_556 ?
C10 C7 C9 125(5) 19_666 19_666 ?
C10 C7 C8 158(4) 19_666 3_556 ?
C9 C7 C8 76(2) 19_666 3_556 ?
C10 C7 C7 100(3) 19_666 21_665 ?
C9 C7 C7 44.9(13) 19_666 21_665 ?
C8 C7 C7 89.5(9) 3_556 21_665 ?
C10 C7 C6 152(4) 19_666 . ?
C9 C7 C6 27.1(17) 19_666 . ?
C8 C7 C6 49.5(17) 3_556 . ?
C7 C7 C6 61.5(7) 21_665 . ?
C10 C7 C8 76(3) 19_666 . ?
C9 C7 C8 129(2) 19_666 . ?
C8 C7 C8 84.5(17) 3_556 . ?
C7 C7 C8 89.5(8) 21_665 . ?
C6 C7 C8 121.9(15) . . ?
C10 C7 C10 76(4) 19_666 3_556 ?
C9 C7 C10 63.0(12) 19_666 3_556 ?
C8 C7 C10 113(2) 3_556 3_556 ?
C7 C7 C10 24.7(14) 21_665 3_556 ?
C6 C7 C10 84.6(12) . 3_556 ?
C8 C7 C10 83.6(13) . 3_556 ?
C10 C7 C11 55(2) 19_666 19_666 ?
C9 C7 C11 136(2) 19_666 19_666 ?
C8 C7 C11 106(2) 3_556 19_666 ?
C7 C7 C11 91.7(12) 21_665 19_666 ?
C6 C7 C11 139.7(14) . 19_666 ?
C8 C7 C11 21.2(15) . 19_666 ?
C10 C7 C11 77.6(18) 3_556 19_666 ?
C10 C7 C8 142(4) 19_666 19_666 ?
C9 C7 C8 47.8(15) 19_666 19_666 ?
C8 C7 C8 44(2) 3_556 19_666 ?
C7 C7 C8 45.2(16) 21_665 19_666 ?
C6 C7 C8 37.5(12) . 19_666 ?
C8 C7 C8 85.8(13) . 19_666 ?
C10 C7 C8 68.8(13) 3_556 19_666 ?
C11 C7 C8 102.2(17) 19_666 19_666 ?
C10 C7 C11 162(4) 19_666 21_665 ?
C9 C7 C11 73(2) 19_666 21_665 ?
C8 C7 C11 7.0(14) 3_556 21_665 ?
C7 C7 C11 91.5(11) 21_665 21_665 ?
C6 C7 C11 45.8(8) . 21_665 ?
C8 C7 C11 91.2(11) . 21_665 ?
C10 C7 C11 115.5(16) 3_556 21_665 ?
C11 C7 C11 112.2(14) 19_666 21_665 ?
C8 C7 C11 46.8(12) 19_666 21_665 ?
C10 C7 C8 87(3) 19_666 21_665 ?
C9 C7 C8 89(2) 19_666 21_665 ?
C8 C7 C8 85.6(14) 3_556 21_665 ?
C7 C7 C8 47.3(10) 21_665 21_665 ?
C6 C7 C8 94.0(15) . 21_665 ?
C8 C7 C8 42.2(16) . 21_665 ?
C10 C7 C8 46.2(13) 3_556 21_665 ?
C11 C7 C8 48.3(8) 19_666 21_665 ?
C8 C7 C8 58.2(18) 19_666 21_665 ?
C11 C7 C8 91.9(12) 21_665 21_665 ?
C10 C7 N2 33(2) 19_666 19_666 ?
C9 C7 N2 112(2) 19_666 19_666 ?
C8 C7 N2 153.7(12) 3_556 19_666 ?
C7 C7 N2 114.1(8) 21_665 19_666 ?
C6 C7 N2 131.1(11) . 19_666 ?
C8 C7 N2 106.1(15) . 19_666 ?
C10 C7 N2 92.7(19) 3_556 19_666 ?
C11 C7 N2 86.0(13) 19_666 19_666 ?
C8 C7 N2 157(2) 19_666 19_666 ?
C11 C7 N2 148.6(15) 21_665 19_666 ?
C8 C7 N2 118.6(12) 21_665 19_666 ?
C11 C8 C6 98(4) 19_666 19_666 ?
C11 C8 C8 96(5) 19_666 21_665 ?
C6 C8 C8 55.1(17) 19_666 21_665 ?
C11 C8 C7 158(5) 19_666 3_556 ?
C6 C8 C7 68(2) 19_666 3_556 ?
C8 C8 C7 90.5(9) 21_665 3_556 ?
C11 C8 C9 128(4) 19_666 . ?
C6 C8 C9 29.5(12) 19_666 . ?
C8 C8 C9 62.6(13) 21_665 . ?
C7 C8 C9 39.8(13) 3_556 . ?
C11 C8 C10 78(4) 19_666 19_666 ?
C6 C8 C10 150(4) 19_666 19_666 ?
C8 C8 C10 95.4(19) 21_665 19_666 ?
C7 C8 C10 122(2) 3_556 19_666 ?
C9 C8 C10 145.6(15) . 19_666 ?
C11 C8 C7 105(4) 19_666 . ?
C6 C8 C7 140.2(18) 19_666 . ?
C8 C8 C7 90.5(8) 21_665 . ?
C7 C8 C7 95.5(17) 3_556 . ?
C9 C8 C7 120.9(13) . . ?
C10 C8 C7 27.5(13) 19_666 . ?
C11 C8 C11 71(6) 19_666 3_556 ?
C6 C8 C11 61.3(16) 19_666 3_556 ?
C8 C8 C11 25.0(14) 21_665 3_556 ?
C7 C8 C11 113.8(17) 3_556 3_556 ?
C9 C8 C11 79.8(17) . 3_556 ?
C10 C8 C11 90(3) 19_666 3_556 ?
C7 C8 C11 96.8(15) . 3_556 ?
C11 C8 C8 150(4) 19_666 3_556 ?
C6 C8 C8 109(2) 19_666 3_556 ?
C8 C8 C8 90.00(2) 21_665 3_556 ?
C7 C8 C8 50.1(14) 3_556 3_556 ?
C9 C8 C8 80.9(18) . 3_556 ?
C10 C8 C8 72.5(15) 19_666 3_556 ?
C7 C8 C8 45.3(14) . 3_556 ?
C11 C8 C8 111.6(12) 3_556 3_556 ?
C11 C8 C7 137(6) 19_666 19_666 ?
C6 C8 C7 48.2(10) 19_666 19_666 ?
C8 C8 C7 45.2(16) 21_665 19_666 ?
C7 C8 C7 45.4(13) 3_556 19_666 ?
C9 C8 C7 29.3(10) . 19_666 ?
C10 C8 C7 116.6(18) 19_666 19_666 ?
C7 C8 C7 94.2(13) . 19_666 ?
C11 C8 C7 68.9(15) 3_556 19_666 ?
C8 C8 C7 63.0(16) 3_556 19_666 ?
C11 C8 C7 105(4) 19_666 21_665 ?
C6 C8 C7 100(2) 19_666 21_665 ?
C8 C8 C7 47.3(10) 21_665 21_665 ?
C7 C8 C7 94.4(14) 3_556 21_665 ?
C9 C8 C7 93.6(13) . 21_665 ?
C10 C8 C7 54.0(9) 19_666 21_665 ?
C7 C8 C7 43.2(9) . 21_665 ?
C11 C8 C7 57.8(14) 3_556 21_665 ?
C8 C8 C7 58.9(9) 3_556 21_665 ?
C7 C8 C7 64.7(16) 19_666 21_665 ?
C11 C8 C10 163(5) 19_666 21_665 ?
C6 C8 C10 75.8(15) 19_666 21_665 ?
C8 C8 C10 93.9(13) 21_665 21_665 ?
C7 C8 C10 7.4(12) 3_556 21_665 ?
C9 C8 C10 46.9(7) . 21_665 ?
C10 C8 C10 115.4(19) 19_666 21_665 ?
C7 C8 C10 88.8(10) . 21_665 ?
C11 C8 C10 118.1(17) 3_556 21_665 ?
C8 C8 C10 43.7(13) 3_556 21_665 ?
C7 C8 C10 49.1(10) 19_666 21_665 ?
C7 C8 C10 91.8(11) 21_665 21_665 ?
C6 C9 C7 116(3) 19_666 3_556 ?
C6 C9 C7 116(3) 19_666 19_666 ?
C7 C9 C7 90(3) 3_556 19_666 ?
C6 C9 C8 53(3) 19_666 . ?
C7 C9 C8 65(3) 3_556 . ?
C7 C9 C8 103(2) 19_666 . ?
C6 C9 C8 53(3) 19_666 21_665 ?
C7 C9 C8 103(2) 3_556 21_665 ?
C7 C9 C8 65(3) 19_666 21_665 ?
C8 C9 C8 55(3) . 21_665 ?
C6 C9 C10 138(2) 19_666 . ?
C7 C9 C10 81.5(15) 3_556 . ?
C7 C9 C10 23(2) 19_666 . ?
C8 C9 C10 116.9(10) . . ?
C8 C9 C10 87.1(12) 21_665 . ?
C6 C9 C10 138(2) 19_666 21_665 ?
C7 C9 C10 23(2) 3_556 21_665 ?
C7 C9 C10 81.5(15) 19_666 21_665 ?
C8 C9 C10 87.1(12) . 21_665 ?
C8 C9 C10 116.9(10) 21_665 21_665 ?
C10 C9 C10 66(2) . 21_665 ?
C6 C9 C5 67(2) 19_666 19_666 ?
C7 C9 C5 133.0(16) 3_556 19_666 ?
C7 C9 C5 133.0(15) 19_666 19_666 ?
C8 C9 C5 111.5(14) . 19_666 ?
C8 C9 C5 111.5(14) 21_665 19_666 ?
C10 C9 C5 129.8(9) . 19_666 ?
C10 C9 C5 129.8(9) 21_665 19_666 ?
C6 C9 C11 37(2) 19_666 19_666 ?
C7 C9 C11 79(2) 3_556 19_666 ?
C7 C9 C11 110(3) 19_666 19_666 ?
C8 C9 C11 15.6(14) . 19_666 ?
C8 C9 C11 52.2(13) 21_665 19_666 ?
C10 C9 C11 128.3(11) . 19_666 ?
C10 C9 C11 101.7(15) 21_665 19_666 ?
C5 C9 C11 97.4(11) 19_666 19_666 ?
C6 C9 C11 37(2) 19_666 3_556 ?
C7 C9 C11 110(3) 3_556 3_556 ?
C7 C9 C11 79(2) 19_666 3_556 ?
C8 C9 C11 52.2(13) . 3_556 ?
C8 C9 C11 15.6(14) 21_665 3_556 ?
C10 C9 C11 101.7(15) . 3_556 ?
C10 C9 C11 128.3(11) 21_665 3_556 ?
C5 C9 C11 97.4(11) 19_666 3_556 ?
C11 C9 C11 44.8(19) 19_666 3_556 ?
C7 C10 C8 76(3) 19_666 19_666 ?
C7 C10 C11 102(3) 19_666 . ?
C8 C10 C11 25.9(14) 19_666 . ?
C7 C10 C9 32(3) 19_666 . ?
C8 C10 C9 97.1(12) 19_666 . ?
C11 C10 C9 119.1(12) . . ?
C7 C10 N2 132(3) 19_666 . ?
C8 C10 N2 144.1(15) 19_666 . ?
C11 C10 N2 121.8(12) . . ?
C9 C10 N2 118.4(12) . . ?
C7 C10 C10 80(3) 19_666 21_665 ?
C8 C10 C10 84.6(19) 19_666 21_665 ?
C11 C10 C10 87.2(14) . 21_665 ?
C9 C10 C10 56.8(12) . 21_665 ?
N2 C10 C10 118.0(13) . 21_665 ?
C7 C10 C7 55(3) 19_666 3_556 ?
C8 C10 C7 79.7(15) 19_666 3_556 ?
C11 C10 C7 92.8(15) . 3_556 ?
C9 C10 C7 35.5(9) . 3_556 ?
N2 C10 C7 132(2) . 3_556 ?
C10 C10 C7 24.7(14) 21_665 3_556 ?
C7 C10 C8 15(3) 19_666 21_665 ?
C8 C10 C8 63.8(16) 19_666 21_665 ?
C11 C10 C8 89.6(15) . 21_665 ?
C9 C10 C8 46.0(8) . 21_665 ?
N2 C10 C8 139.2(19) . 21_665 ?
C10 C10 C8 86.1(13) 21_665 21_665 ?
C7 C10 C8 62.1(11) 3_556 21_665 ?
C7 C10 C6 19(2) 19_666 19_666 ?
C8 C10 C6 89.8(15) 19_666 19_666 ?
C11 C10 C6 114.3(15) . 19_666 ?
C9 C10 C6 13.5(9) . 19_666 ?
N2 C10 C6 123.7(15) . 19_666 ?
C10 C10 C6 67.1(9) 21_665 19_666 ?
C7 C10 C6 43.4(8) 3_556 19_666 ?
C8 C10 C6 33.2(10) 21_665 19_666 ?
C7 C10 C8 74(2) 19_666 3_556 ?
C8 C10 C8 39.9(19) 19_666 3_556 ?
C11 C10 C8 48.2(11) . 3_556 ?
C9 C10 C8 74.6(9) . 3_556 ?
N2 C10 C8 151(2) . 3_556 ?
C10 C10 C8 44.6(9) 21_665 3_556 ?
C7 C10 C8 44.6(9) 3_556 3_556 ?
C8 C10 C8 69.2(10) 21_665 3_556 ?
C6 C10 C8 75.3(10) 19_666 3_556 ?
C7 C10 C11 91(3) 19_666 21_665 ?
C8 C10 C11 46.6(17) 19_666 21_665 ?
C11 C10 C11 43.6(16) . 21_665 ?
C9 C10 C11 87.6(12) . 21_665 ?
N2 C10 C11 133.4(19) . 21_665 ?
C10 C10 C11 43.6(8) 21_665 21_665 ?
C7 C10 C11 53.6(14) 3_556 21_665 ?
C8 C10 C11 87.0(13) 21_665 21_665 ?
C6 C10 C11 90.9(12) 19_666 21_665 ?
C8 C10 C11 17.9(11) 3_556 21_665 ?
C8 C11 C6 54(3) 19_666 . ?
C8 C11 C10 76(3) 19_666 . ?
C6 C11 C10 123.2(14) . . ?
C8 C11 C11 84(5) 19_666 21_665 ?
C6 C11 C11 58.9(12) . 21_665 ?
C10 C11 C11 92.8(13) . 21_665 ?
C8 C11 N1 156(5) 19_666 . ?
C6 C11 N1 117.0(15) . . ?
C10 C11 N1 119.2(14) . . ?
C11 C11 N1 111.6(15) 21_665 . ?
C8 C11 C8 59(4) 19_666 3_556 ?
C6 C11 C8 46.1(15) . 3_556 ?
C10 C11 C8 86.8(16) . 3_556 ?
C11 C11 C8 25.0(14) 21_665 3_556 ?
N1 C11 C8 135(2) . 3_556 ?
C8 C11 C7 54(3) 19_666 19_666 ?
C6 C11 C7 102.1(14) . 19_666 ?
C10 C11 C7 22.8(13) . 19_666 ?
C11 C11 C7 88.3(12) 21_665 19_666 ?
N1 C11 C7 140.9(17) . 19_666 ?
C8 C11 C7 73.9(12) 3_556 19_666 ?
C8 C11 C9 37(3) 19_666 19_666 ?
C6 C11 C9 17.9(9) . 19_666 ?
C10 C11 C9 109.5(15) . 19_666 ?
C11 C11 C9 67.6(10) 21_665 19_666 ?
N1 C11 C9 131.1(16) . 19_666 ?
C8 C11 C9 48.0(10) 3_556 19_666 ?
C7 C11 C9 87.1(12) 19_666 19_666 ?
C8 C11 C7 15(3) 19_666 21_665 ?
C6 C11 C7 46.1(10) . 21_665 ?
C10 C11 C7 90.2(14) . 21_665 ?
C11 C11 C7 88.5(11) 21_665 21_665 ?
N1 C11 C7 142.0(18) . 21_665 ?
C8 C11 C7 64.3(11) 3_556 21_665 ?
C7 C11 C7 67.7(14) 19_666 21_665 ?
C9 C11 C7 28.4(7) 19_666 21_665 ?
C8 C11 C10 76(4) 19_666 21_665 ?
C6 C11 C10 89.2(14) . 21_665 ?
C10 C11 C10 49.3(16) . 21_665 ?
C11 C11 C10 43.6(8) 21_665 21_665 ?
N1 C11 C10 128(2) . 21_665 ?
C8 C11 C10 43.4(16) 3_556 21_665 ?
C7 C11 C10 48.8(9) 19_666 21_665 ?
C9 C11 C10 86.7(13) 19_666 21_665 ?
C7 C11 C10 89.0(11) 21_665 21_665 ?
N2 C12 C13 119.1(13) . . ?
N2 C12 C12 131.7(9) . 24 ?
C13 C12 C12 106.6(10) . 24 ?
N1 C13 C12 122.3(14) . . ?


# 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 -0.075 -0.056 0.000 6440 1535 ' '
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        73.88
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.091
