# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_DUT75
_database_code_depnum_ccdc_archive 'CCDC 982441'
_audit_update_record             
;
2014-01-20 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H20 Cu3 N2 O15'
_chemical_formula_weight         983.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 '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 0.1640 1.8640 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0100 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Pm-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'z, x, y'
'-x, z, y'
'-z, -x, y'
'x, -z, y'
'z, -x, -y'
'x, z, -y'
'-z, x, -y'
'-x, -z, -y'
'y, z, x'
'-z, -y, -x'
'-z, y, x'
'z, y, -x'
'z, -y, x'
'y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-z, -x, -y'
'x, -z, -y'
'z, x, -y'
'-x, z, -y'
'-z, x, y'
'-x, -z, y'
'z, -x, y'
'x, z, y'
'-y, -z, -x'
'z, y, x'
'z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-y, z, x'
'y, z, -x'
'y, -z, x'

_cell_length_a                   27.860(3)
_cell_length_b                   27.860(3)
_cell_length_c                   27.860(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     21624(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    432
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      28.45

_exptl_crystal_description       cubic
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2958
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9755
_exptl_absorpt_correction_T_max  0.9755
_exptl_absorpt_process_details   Scala

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.2'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_reflns_number            8156
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       -1
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         34.13
_reflns_number_total             4428
_reflns_number_gt                2462
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'marCCD 1994-2002'
_computing_cell_refinement       'mosflm 1.0.5'
_computing_data_reduction        scala
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  WinGX


_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)+(0.1204P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4428
_refine_ls_number_parameters     107
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1817
_refine_ls_wR_factor_gt          0.1680
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_restrained_S_all      0.911
_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 0.5000 0.5000 0.24979(3) 0.0661(2) Uani 1 8 d S . .
Cu2 Cu 0.5000 0.5000 0.15536(3) 0.0795(3) Uani 1 8 d S . .
Cu3 Cu 0.45244(5) 0.0000 0.0000 0.1143(5) Uani 1 8 d S . .
O1 O 0.5000 0.43028(10) 0.16273(9) 0.1041(9) Uani 1 2 d S . .
O2 O 0.5000 0.43002(9) 0.24268(9) 0.0887(7) Uani 1 2 d S . .
O3 O 0.5000 0.5000 0.07856(19) 0.165(3) Uani 1 8 d S . .
O4 O 0.5000 0.5000 0.32754(17) 0.1115(19) Uani 1 8 d S . .
O5 O 0.46012(18) 0.04997(8) 0.04997(8) 0.1412(16) Uani 1 2 d S . .
O6 O 0.3728(4) 0.0000 0.0000 0.192(4) Uani 1 8 d S . .
N1 N 0.5000 0.20824(12) 0.20824(12) 0.158(3) Uani 1 4 d S . .
C1 C 0.5000 0.40931(15) 0.20265(15) 0.0925(11) Uani 1 2 d S . .
C2 C 0.5000 0.35600(15) 0.20259(15) 0.1050(14) Uani 1 2 d S . .
C3 C 0.5000 0.33142(17) 0.15853(15) 0.137(2) Uani 1 2 d S . .
H3A H 0.5000 0.3486 0.1299 0.164 Uiso 1 2 calc SR . .
C4 C 0.5000 0.28211(19) 0.15742(17) 0.155(3) Uani 1 2 d S . .
H4A H 0.5000 0.2659 0.1282 0.186 Uiso 1 2 calc SR . .
C5 C 0.5000 0.25683(17) 0.19996(16) 0.137(2) Uani 1 2 d S . .
C6 C 0.5000 0.28092(15) 0.24477(13) 0.1103(15) Uani 1 2 d S . .
C7 C 0.5000 0.33046(14) 0.24496(14) 0.1021(13) Uani 1 2 d S . .
H7A H 0.5000 0.3468 0.2741 0.122 Uiso 1 2 calc SR . .
C8 C 0.5000 0.17224(16) 0.17224(16) 0.149(4) Uani 1 4 d S . .
C9 C 0.4612(3) 0.15591(16) 0.15591(16) 0.234(4) Uani 1 2 d SU . .
H9A H 0.4323 0.1678 0.1678 0.280 Uiso 1 2 calc SR . .
C10 C 0.4603(3) 0.11866(16) 0.11866(16) 0.221(4) Uani 1 2 d SU . .
H10A H 0.4310 0.1073 0.1073 0.266 Uiso 1 2 calc SR . .
C11 C 0.5000 0.10148(15) 0.10148(15) 0.131(3) Uani 1 4 d S . .
C12 C 0.5000 0.06376(18) 0.06376(18) 0.117(3) Uani 1 4 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.960(2) . ?
Cu1 O2 1.960(2) 4_565 ?
Cu1 O2 1.960(2) 3_665 ?
Cu1 O2 1.960(2) 2_655 ?
Cu1 O4 2.166(5) . ?
Cu1 Cu2 2.6310(11) . ?
Cu2 O1 1.953(3) . ?
Cu2 O1 1.953(3) 3_665 ?
Cu2 O1 1.953(3) 2_655 ?
Cu2 O1 1.953(3) 4_565 ?
Cu2 O3 2.140(5) . ?
Cu3 O5 1.980(3) 5 ?
Cu3 O5 1.980(3) 31 ?
Cu3 O5 1.980(3) 27 ?
Cu3 O5 1.980(3) . ?
Cu3 O6 2.218(11) . ?
Cu3 Cu3 2.650(3) 25_655 ?
O1 C1 1.256(5) . ?
O2 C1 1.256(4) . ?
O5 C12 1.237(4) . ?
N1 C5 1.373(5) . ?
N1 C5 1.373(5) 10_655 ?
N1 C8 1.418(8) . ?
C1 C2 1.485(6) . ?
C2 C7 1.378(5) . ?
C2 C3 1.406(5) . ?
C3 C4 1.374(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.379(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.418(5) . ?
C6 C7 1.380(5) . ?
C6 C6 1.424(8) 10_655 ?
C7 H7A 0.9300 . ?
C8 C9 1.258(7) . ?
C8 C9 1.258(7) 29_655 ?
C9 C10 1.468(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.297(7) . ?
C10 H10A 0.9300 . ?
C11 C10 1.297(7) 29_655 ?
C11 C12 1.486(9) . ?
C12 O5 1.237(4) 29_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O2 89.414(15) . 4_565 ?
O2 Cu1 O2 168.39(15) . 3_665 ?
O2 Cu1 O2 89.414(15) 4_565 3_665 ?
O2 Cu1 O2 89.414(15) . 2_655 ?
O2 Cu1 O2 168.40(15) 4_565 2_655 ?
O2 Cu1 O2 89.414(15) 3_665 2_655 ?
O2 Cu1 O4 95.80(7) . . ?
O2 Cu1 O4 95.80(7) 4_565 . ?
O2 Cu1 O4 95.80(7) 3_665 . ?
O2 Cu1 O4 95.80(7) 2_655 . ?
O2 Cu1 Cu2 84.20(7) . . ?
O2 Cu1 Cu2 84.20(7) 4_565 . ?
O2 Cu1 Cu2 84.20(7) 3_665 . ?
O2 Cu1 Cu2 84.20(7) 2_655 . ?
O4 Cu1 Cu2 180.0 . . ?
O1 Cu2 O1 167.92(16) . 3_665 ?
O1 Cu2 O1 89.366(17) . 2_655 ?
O1 Cu2 O1 89.366(17) 3_665 2_655 ?
O1 Cu2 O1 89.366(17) . 4_565 ?
O1 Cu2 O1 89.366(17) 3_665 4_565 ?
O1 Cu2 O1 167.92(16) 2_655 4_565 ?
O1 Cu2 O3 96.04(8) . . ?
O1 Cu2 O3 96.04(8) 3_665 . ?
O1 Cu2 O3 96.04(8) 2_655 . ?
O1 Cu2 O3 96.04(8) 4_565 . ?
O1 Cu2 Cu1 83.96(8) . . ?
O1 Cu2 Cu1 83.96(8) 3_665 . ?
O1 Cu2 Cu1 83.96(8) 2_655 . ?
O1 Cu2 Cu1 83.96(8) 4_565 . ?
O3 Cu2 Cu1 180.0 . . ?
O5 Cu3 O5 89.33(3) 5 31 ?
O5 Cu3 O5 89.33(3) 5 27 ?
O5 Cu3 O5 167.6(3) 31 27 ?
O5 Cu3 O5 167.6(3) 5 . ?
O5 Cu3 O5 89.33(3) 31 . ?
O5 Cu3 O5 89.33(3) 27 . ?
O5 Cu3 O6 96.20(15) 5 . ?
O5 Cu3 O6 96.20(15) 31 . ?
O5 Cu3 O6 96.20(15) 27 . ?
O5 Cu3 O6 96.20(15) . . ?
O5 Cu3 Cu3 83.80(15) 5 25_655 ?
O5 Cu3 Cu3 83.80(15) 31 25_655 ?
O5 Cu3 Cu3 83.80(15) 27 25_655 ?
O5 Cu3 Cu3 83.80(15) . 25_655 ?
O6 Cu3 Cu3 180.0 . 25_655 ?
C1 O1 Cu2 123.7(3) . . ?
C1 O2 Cu1 123.2(3) . . ?
C12 O5 Cu3 122.3(5) . . ?
C5 N1 C5 109.3(5) . 10_655 ?
C5 N1 C8 125.3(3) . . ?
C5 N1 C8 125.3(3) 10_655 . ?
O2 C1 O1 124.9(4) . . ?
O2 C1 C2 117.4(4) . . ?
O1 C1 C2 117.6(4) . . ?
C7 C2 C3 119.8(4) . . ?
C7 C2 C1 121.0(4) . . ?
C3 C2 C1 119.2(4) . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
N1 C5 C4 130.4(4) . . ?
N1 C5 C6 108.6(4) . . ?
C4 C5 C6 121.0(4) . . ?
C7 C6 C5 118.5(4) . . ?
C7 C6 C6 134.8(2) . 10_655 ?
C5 C6 C6 106.7(3) . 10_655 ?
C2 C7 C6 120.9(3) . . ?
C2 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C9 C8 C9 118.5(9) . 29_655 ?
C9 C8 N1 120.7(4) . . ?
C9 C8 N1 120.7(4) 29_655 . ?
C8 C9 C10 121.7(8) . . ?
C8 C9 H9A 119.1 . . ?
C10 C9 H9A 119.1 . . ?
C11 C10 C9 120.5(8) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C10 117.1(8) 29_655 . ?
C10 C11 C12 121.4(4) 29_655 . ?
C10 C11 C12 121.4(4) . . ?
O5 C12 O5 127.9(8) . 29_655 ?
O5 C12 C11 116.1(4) . . ?
O5 C12 C11 116.1(4) 29_655 . ?

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 Cu2 O1 0.0 . . . . ?
O2 Cu1 Cu2 O1 -90.0 4_565 . . . ?
O2 Cu1 Cu2 O1 180.0 3_665 . . . ?
O2 Cu1 Cu2 O1 90.0 2_655 . . . ?
O4 Cu1 Cu2 O1 135(22) . . . . ?
O2 Cu1 Cu2 O1 180.0 . . . 3_665 ?
O2 Cu1 Cu2 O1 90.0 4_565 . . 3_665 ?
O2 Cu1 Cu2 O1 0.0 3_665 . . 3_665 ?
O2 Cu1 Cu2 O1 -90.0 2_655 . . 3_665 ?
O4 Cu1 Cu2 O1 -45(16) . . . 3_665 ?
O2 Cu1 Cu2 O1 -90.0 . . . 2_655 ?
O2 Cu1 Cu2 O1 180.0 4_565 . . 2_655 ?
O2 Cu1 Cu2 O1 90.0 3_665 . . 2_655 ?
O2 Cu1 Cu2 O1 0.0 2_655 . . 2_655 ?
O4 Cu1 Cu2 O1 45(22) . . . 2_655 ?
O2 Cu1 Cu2 O1 90.0 . . . 4_565 ?
O2 Cu1 Cu2 O1 0.0 4_565 . . 4_565 ?
O2 Cu1 Cu2 O1 -90.0 3_665 . . 4_565 ?
O2 Cu1 Cu2 O1 180.0 2_655 . . 4_565 ?
O4 Cu1 Cu2 O1 -135(16) . . . 4_565 ?
O2 Cu1 Cu2 O3 45(100) . . . . ?
O2 Cu1 Cu2 O3 -45(100) 4_565 . . . ?
O2 Cu1 Cu2 O3 -135(100) 3_665 . . . ?
O2 Cu1 Cu2 O3 135(100) 2_655 . . . ?
O4 Cu1 Cu2 O3 0(37) . . . . ?
O1 Cu2 O1 C1 0.000(1) 3_665 . . . ?
O1 Cu2 O1 C1 83.99(8) 2_655 . . . ?
O1 Cu2 O1 C1 -83.99(8) 4_565 . . . ?
O3 Cu2 O1 C1 180.0 . . . . ?
Cu1 Cu2 O1 C1 0.0 . . . . ?
O2 Cu1 O2 C1 84.23(7) 4_565 . . . ?
O2 Cu1 O2 C1 0.000(1) 3_665 . . . ?
O2 Cu1 O2 C1 -84.23(7) 2_655 . . . ?
O4 Cu1 O2 C1 180.0 . . . . ?
Cu2 Cu1 O2 C1 0.0 . . . . ?
O5 Cu3 O5 C12 0.0 5 . . . ?
O5 Cu3 O5 C12 83.83(15) 31 . . . ?
O5 Cu3 O5 C12 -83.83(15) 27 . . . ?
O6 Cu3 O5 C12 180.0 . . . . ?
Cu3 Cu3 O5 C12 0.0 25_655 . . . ?
Cu1 O2 C1 O1 0.0 . . . . ?
Cu1 O2 C1 C2 180.0 . . . . ?
Cu2 O1 C1 O2 0.0 . . . . ?
Cu2 O1 C1 C2 180.0 . . . . ?
O2 C1 C2 C7 0.0 . . . . ?
O1 C1 C2 C7 180.0 . . . . ?
O2 C1 C2 C3 180.0 . . . . ?
O1 C1 C2 C3 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 180.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C5 N1 C5 C4 180.0 10_655 . . . ?
C8 N1 C5 C4 0.000(1) . . . . ?
C5 N1 C5 C6 0.0 10_655 . . . ?
C8 N1 C5 C6 180.0 . . . . ?
C3 C4 C5 N1 180.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
N1 C5 C6 C7 180.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
N1 C5 C6 C6 0.0 . . . 10_655 ?
C4 C5 C6 C6 180.0 . . . 10_655 ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 180.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C6 C6 C7 C2 180.0 10_655 . . . ?
C5 N1 C8 C9 -90.0 . . . . ?
C5 N1 C8 C9 90.0 10_655 . . . ?
C5 N1 C8 C9 90.0 . . . 29_655 ?
C5 N1 C8 C9 -90.0 10_655 . . 29_655 ?
C9 C8 C9 C10 0.0 29_655 . . . ?
N1 C8 C9 C10 180.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C10 0.0 . . . 29_655 ?
C9 C10 C11 C12 180.0 . . . . ?
Cu3 O5 C12 O5 0.0 . . . 29_655 ?
Cu3 O5 C12 C11 180.0 . . . . ?
C10 C11 C12 O5 180.0 29_655 . . . ?
C10 C11 C12 O5 0.0 . . . . ?
C10 C11 C12 O5 0.0 29_655 . . 29_655 ?
C10 C11 C12 O5 180.0 . . . 29_655 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        34.13
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.041

# 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 -0.002 -0.003 -0.002 17416 1363 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may 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_pm3m-sr
_database_code_depnum_ccdc_archive 'CCDC 982442'
_audit_update_record             
;
2014-01-20 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H28 Cu3 N2 O15'
_chemical_formula_weight         1135.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 '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 0.1640 1.8640 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0100 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Pm-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'z, x, y'
'-x, z, y'
'-z, -x, y'
'x, -z, y'
'z, -x, -y'
'x, z, -y'
'-z, x, -y'
'-x, -z, -y'
'y, z, x'
'-z, -y, -x'
'-z, y, x'
'z, y, -x'
'z, -y, x'
'y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-z, -x, -y'
'x, -z, -y'
'z, x, -y'
'-x, z, -y'
'-z, x, y'
'-x, -z, y'
'z, -x, y'
'x, z, y'
'-y, -z, -x'
'z, y, x'
'z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-y, z, x'
'y, z, -x'
'y, -z, x'

_cell_length_a                   33.970(4)
_cell_length_b                   33.970(4)
_cell_length_c                   33.970(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     39200(8)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    635
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      29.67

_exptl_crystal_description       octahedron
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3438
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9552
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_process_details   Scala

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.2'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_reflns_number            13443
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       1
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         33.05
_reflns_number_total             7208
_reflns_number_gt                6168
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'marCCD 1994-2002'
_computing_cell_refinement       'mosflm 1.0.5'
_computing_data_reduction        scala
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  WinGX


_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)+(0.1228P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7208
_refine_ls_number_parameters     133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1572
_refine_ls_wR_factor_gt          0.1524
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
Cu1 Cu 0.295019(8) 0.5000 0.5000 0.05405(13) Uani 1 8 d S . .
Cu2 Cu 0.217818(9) 0.5000 0.5000 0.06815(15) Uani 1 8 d S . .
Cu3 Cu 0.0000 0.0000 0.46110(3) 0.1424(3) Uani 1 8 d S . .
O1 O 0.28931(3) 0.44260(3) 0.5000 0.0766(3) Uani 1 2 d S . .
O2 O 0.22335(3) 0.44266(4) 0.5000 0.0930(4) Uani 1 2 d S . .
O3 O 0.15387(7) 0.5000 0.5000 0.1428(14) Uani 1 8 d S . .
O4 O 0.04065(3) 0.04065(3) 0.46645(9) 0.1648(11) Uani 1 2 d S . .
O5 O 0.0000 0.0000 0.3951(2) 0.213(3) Uani 1 8 d S . .
O6 O 0.35893(6) 0.5000 0.5000 0.1021(8) Uani 1 8 d S . .
N1 N 0.26052(4) 0.26052(4) 0.5000 0.1525(16) Uani 1 4 d P A .
C1 C 0.25621(4) 0.42561(5) 0.5000 0.0801(4) Uani 1 2 d S . .
C2 C 0.25619(5) 0.38192(5) 0.5000 0.0909(6) Uani 1 2 d S . .
C3 C 0.29117(5) 0.36101(5) 0.5000 0.0876(5) Uani 1 2 d S . .
H3A H 0.3151 0.3743 0.5000 0.105 Uiso 1 2 calc SR . .
C4 C 0.29047(5) 0.32046(5) 0.5000 0.1012(7) Uani 1 2 d S . .
C5 C 0.25361(6) 0.30071(6) 0.5000 0.1305(11) Uani 1 2 d S . .
C6 C 0.23042(6) 0.23042(6) 0.5000 0.164(2) Uani 1 4 d S . .
C7 C 0.22935(11) 0.20368(11) 0.47038(16) 0.166(2) Uani 0.50 1 d P A -1
H7A H 0.2477 0.2050 0.4501 0.199 Uiso 0.50 1 calc PR A -1
C8 C 0.20066(11) 0.17412(11) 0.47023(15) 0.176(2) Uani 0.50 1 d P A -1
H8A H 0.2003 0.1554 0.4502 0.211 Uiso 0.50 1 calc PR A -1
C9 C 0.17273(6) 0.17273(6) 0.5000 0.172(2) Uani 1 4 d S . .
C10 C 0.14164(6) 0.14164(6) 0.5000 0.172(2) Uani 1 4 d S . .
C11 C 0.12709(5) 0.12709(5) 0.46539(12) 0.1805(16) Uani 1 2 d S . .
H11A H 0.1368 0.1368 0.4417 0.217 Uiso 1 2 calc PR A .
C12 C 0.09793(5) 0.09793(5) 0.46456(14) 0.1828(18) Uani 1 2 d P A .
H12A H 0.0884 0.0884 0.4408 0.219 Uiso 1 2 calc SR . .
C13 C 0.08375(6) 0.08375(6) 0.5000 0.170(2) Uani 1 4 d S . .
C14 C 0.05216(7) 0.05216(7) 0.5000 0.161(3) Uani 1 4 d S . .
C15 C 0.21861(6) 0.32121(7) 0.5000 0.1478(13) Uani 1 2 d S . .
H15A H 0.1946 0.3080 0.5000 0.177 Uiso 1 2 calc SR . .
C16 C 0.22005(5) 0.36141(7) 0.5000 0.1241(9) Uani 1 2 d S . .
H16A H 0.1966 0.3756 0.5000 0.149 Uiso 1 2 calc SR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9595(11) . ?
Cu1 O1 1.9596(11) 12_565 ?
Cu1 O1 1.9596(11) 34_566 ?
Cu1 O1 1.9596(11) 5_566 ?
Cu1 O6 2.171(2) . ?
Cu2 O2 1.9567(13) 34_566 ?
Cu2 O2 1.9567(13) 5_566 ?
Cu2 O2 1.9567(13) 12_565 ?
Cu2 O2 1.9568(13) . ?
Cu2 O3 2.172(2) . ?
Cu3 O4 1.9611(14) . ?
Cu3 O4 1.9612(14) 3 ?
Cu3 O4 1.9612(14) 2 ?
Cu3 O4 1.9612(14) 4 ?
Cu3 O5 2.240(7) . ?
O1 C1 1.2639(18) . ?
O2 C1 1.2579(19) . ?
O4 C14 1.267(3) . ?
N1 C5 1.385(3) . ?
N1 C5 1.385(3) 6_556 ?
N1 C6 1.446(3) . ?
C1 C2 1.484(2) . ?
C2 C3 1.385(2) . ?
C2 C16 1.412(2) . ?
C3 C4 1.378(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.420(2) . ?
C4 C4 1.440(4) 6_556 ?
C5 C15 1.378(3) . ?
C6 C7 1.356(5) . ?
C6 C7 1.356(5) 32 ?
C6 C7 1.356(5) 6_556 ?
C6 C7 1.356(5) 27_556 ?
C7 C8 1.399(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.388(4) . ?
C8 H8A 0.9300 . ?
C9 C8 1.388(4) 27_556 ?
C9 C8 1.388(4) 6_556 ?
C9 C8 1.388(4) 32 ?
C9 C10 1.493(4) . ?
C10 C11 1.368(4) 27_556 ?
C10 C11 1.368(4) . ?
C11 C12 1.401(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.383(4) . ?
C12 H12A 0.9300 . ?
C13 C12 1.383(4) 27_556 ?
C13 C14 1.518(4) . ?
C14 O4 1.267(3) 27_556 ?
C15 C16 1.366(3) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 89.440(6) . 12_565 ?
O1 Cu1 O1 89.440(6) . 34_566 ?
O1 Cu1 O1 168.65(6) 12_565 34_566 ?
O1 Cu1 O1 168.65(6) . 5_566 ?
O1 Cu1 O1 89.440(6) 12_565 5_566 ?
O1 Cu1 O1 89.440(6) 34_566 5_566 ?
O1 Cu1 O6 95.68(3) . . ?
O1 Cu1 O6 95.67(3) 12_565 . ?
O1 Cu1 O6 95.67(3) 34_566 . ?
O1 Cu1 O6 95.67(3) 5_566 . ?
O2 Cu2 O2 89.472(6) 34_566 5_566 ?
O2 Cu2 O2 168.98(6) 34_566 12_565 ?
O2 Cu2 O2 89.472(6) 5_566 12_565 ?
O2 Cu2 O2 89.472(6) 34_566 . ?
O2 Cu2 O2 168.98(6) 5_566 . ?
O2 Cu2 O2 89.472(6) 12_565 . ?
O2 Cu2 O3 95.51(3) 34_566 . ?
O2 Cu2 O3 95.51(3) 5_566 . ?
O2 Cu2 O3 95.51(3) 12_565 . ?
O2 Cu2 O3 95.51(3) . . ?
O4 Cu3 O4 169.38(19) . 3 ?
O4 Cu3 O4 89.510(18) . 2 ?
O4 Cu3 O4 89.510(18) 3 2 ?
O4 Cu3 O4 89.510(18) . 4 ?
O4 Cu3 O4 89.510(18) 3 4 ?
O4 Cu3 O4 169.38(19) 2 4 ?
O4 Cu3 O5 95.31(10) . . ?
O4 Cu3 O5 95.31(10) 3 . ?
O4 Cu3 O5 95.31(10) 2 . ?
O4 Cu3 O5 95.31(10) 4 . ?
C1 O1 Cu1 122.85(11) . . ?
C1 O2 Cu2 122.94(11) . . ?
C14 O4 Cu3 121.2(2) . . ?
C5 N1 C5 109.5(2) . 6_556 ?
C5 N1 C6 125.25(10) . . ?
C5 N1 C6 125.25(10) 6_556 . ?
O2 C1 O1 125.40(16) . . ?
O2 C1 C2 117.40(13) . . ?
O1 C1 C2 117.21(14) . . ?
C3 C2 C16 119.54(17) . . ?
C3 C2 C1 120.84(13) . . ?
C16 C2 C1 119.61(16) . . ?
C4 C3 C2 119.89(14) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 119.17(18) . . ?
C3 C4 C4 134.01(9) . 6_556 ?
C5 C4 C4 106.83(13) . 6_556 ?
C15 C5 N1 130.11(17) . . ?
C15 C5 C4 121.5(2) . . ?
N1 C5 C4 108.43(19) . . ?
C7 C6 C7 54.1(4) . 32 ?
C7 C6 C7 121.0(4) . 6_556 ?
C7 C6 C7 95.8(4) 32 6_556 ?
C7 C6 C7 95.8(4) . 27_556 ?
C7 C6 C7 121.0(4) 32 27_556 ?
C7 C6 C7 54.1(4) 6_556 27_556 ?
C7 C6 N1 119.50(19) . . ?
C7 C6 N1 119.50(19) 32 . ?
C7 C6 N1 119.50(19) 6_556 . ?
C7 C6 N1 119.50(19) 27_556 . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C9 C8 C7 119.9(4) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C8 54.7(4) 27_556 6_556 ?
C8 C9 C8 119.0(4) 27_556 32 ?
C8 C9 C8 93.6(4) 6_556 32 ?
C8 C9 C8 93.6(4) 27_556 . ?
C8 C9 C8 119.0(4) 6_556 . ?
C8 C9 C8 54.7(4) 32 . ?
C8 C9 C10 120.51(18) 27_556 . ?
C8 C9 C10 120.51(18) 6_556 . ?
C8 C9 C10 120.51(18) 32 . ?
C8 C9 C10 120.52(18) . . ?
C11 C10 C11 118.5(3) 27_556 . ?
C11 C10 C9 120.74(17) 27_556 . ?
C11 C10 C9 120.74(17) . . ?
C10 C11 C12 121.9(4) . . ?
C10 C11 H11A 119.1 . . ?
C12 C11 H11A 119.1 . . ?
C13 C12 C11 118.4(4) . . ?
C13 C12 H12A 120.8 . . ?
C11 C12 H12A 120.8 . . ?
C12 C13 C12 121.0(3) 27_556 . ?
C12 C13 C14 119.51(16) 27_556 . ?
C12 C13 C14 119.51(16) . . ?
O4 C14 O4 128.2(3) 27_556 . ?
O4 C14 C13 115.88(16) 27_556 . ?
O4 C14 C13 115.88(16) . . ?
C16 C15 C5 118.31(17) . . ?
C16 C15 H15A 120.8 . . ?
C5 C15 H15A 120.8 . . ?
C15 C16 C2 121.63(19) . . ?
C15 C16 H16A 119.2 . . ?
C2 C16 H16A 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cu1 O1 C1 -84.35(3) 12_565 . . . ?
O1 Cu1 O1 C1 84.35(3) 34_566 . . . ?
O1 Cu1 O1 C1 0.0 5_566 . . . ?
O6 Cu1 O1 C1 180.0 . . . . ?
O2 Cu2 O2 C1 -84.51(3) 34_566 . . . ?
O2 Cu2 O2 C1 0.0 5_566 . . . ?
O2 Cu2 O2 C1 84.51(3) 12_565 . . . ?
O3 Cu2 O2 C1 180.0 . . . . ?
O4 Cu3 O4 C14 0.0 3 . . . ?
O4 Cu3 O4 C14 84.71(9) 2 . . . ?
O4 Cu3 O4 C14 -84.71(9) 4 . . . ?
O5 Cu3 O4 C14 180.0 . . . . ?
Cu2 O2 C1 O1 0.0 . . . . ?
Cu2 O2 C1 C2 180.0 . . . . ?
Cu1 O1 C1 O2 0.0 . . . . ?
Cu1 O1 C1 C2 180.0 . . . . ?
O2 C1 C2 C3 180.0 . . . . ?
O1 C1 C2 C3 0.0 . . . . ?
O2 C1 C2 C16 0.0 . . . . ?
O1 C1 C2 C16 180.0 . . . . ?
C16 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 180.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C4 180.0 . . . 6_556 ?
C5 N1 C5 C15 180.0 6_556 . . . ?
C6 N1 C5 C15 0.0 . . . . ?
C5 N1 C5 C4 0.0 6_556 . . . ?
C6 N1 C5 C4 180.0 . . . . ?
C3 C4 C5 C15 0.0 . . . . ?
C4 C4 C5 C15 180.0 6_556 . . . ?
C3 C4 C5 N1 180.0 . . . . ?
C4 C4 C5 N1 0.0 6_556 . . . ?
C5 N1 C6 C7 121.5(2) . . . . ?
C5 N1 C6 C7 -58.5(2) 6_556 . . . ?
C5 N1 C6 C7 58.5(2) . . . 32 ?
C5 N1 C6 C7 -121.5(2) 6_556 . . 32 ?
C5 N1 C6 C7 -58.5(2) . . . 6_556 ?
C5 N1 C6 C7 121.5(2) 6_556 . . 6_556 ?
C5 N1 C6 C7 -121.5(2) . . . 27_556 ?
C5 N1 C6 C7 58.5(2) 6_556 . . 27_556 ?
C7 C6 C7 C8 -73.9(5) 32 . . . ?
C7 C6 C7 C8 -0.7(3) 6_556 . . . ?
C7 C6 C7 C8 50.5(6) 27_556 . . . ?
N1 C6 C7 C8 179.3(3) . . . . ?
C6 C7 C8 C9 1.5(7) . . . . ?
C7 C8 C9 C8 -51.9(5) . . . 27_556 ?
C7 C8 C9 C8 -0.7(3) . . . 6_556 ?
C7 C8 C9 C8 71.5(5) . . . 32 ?
C7 C8 C9 C10 179.3(3) . . . . ?
C8 C9 C10 C11 32.2(2) 27_556 . . 27_556 ?
C8 C9 C10 C11 -32.2(2) 6_556 . . 27_556 ?
C8 C9 C10 C11 -147.8(2) 32 . . 27_556 ?
C8 C9 C10 C11 147.8(2) . . . 27_556 ?
C8 C9 C10 C11 -147.8(2) 27_556 . . . ?
C8 C9 C10 C11 147.8(2) 6_556 . . . ?
C8 C9 C10 C11 32.2(2) 32 . . . ?
C8 C9 C10 C11 -32.2(2) . . . . ?
C11 C10 C11 C12 0.0 27_556 . . . ?
C9 C10 C11 C12 180.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C12 0.0 . . . 27_556 ?
C11 C12 C13 C14 180.0 . . . . ?
Cu3 O4 C14 O4 0.0 . . . 27_556 ?
Cu3 O4 C14 C13 180.0 . . . . ?
C12 C13 C14 O4 0.0 27_556 . . 27_556 ?
C12 C13 C14 O4 180.0 . . . 27_556 ?
C12 C13 C14 O4 180.0 27_556 . . . ?
C12 C13 C14 O4 0.0 . . . . ?
N1 C5 C15 C16 180.0 . . . . ?
C4 C5 C15 C16 0.0 . . . . ?
C5 C15 C16 C2 0.0 . . . . ?
C3 C2 C16 C15 0.0 . . . . ?
C1 C2 C16 C15 180.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        33.05
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.035

# 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 -0.002 -0.005 -0.002 33695 2541 ' '
_platon_squeeze_details          
;
;
