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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_123


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H13 Cu2 N O12'
_chemical_formula_weight         608.40

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

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   R-3m

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

_cell_length_a                   18.4898(11)
_cell_length_b                   18.4898(11)
_cell_length_c                   38.7266(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     11465.8(11)
_cell_formula_units_Z            9
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9426
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.30

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2718
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7515
_exptl_absorpt_correction_T_max  0.8391
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            29055
_diffrn_reflns_av_R_equivalents  0.3916
_diffrn_reflns_av_sigmaI/netI    0.1391
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2481
_reflns_number_gt                2089
_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         2481
_refine_ls_number_parameters     124
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.1208
_refine_ls_wR_factor_ref         0.3522
_refine_ls_wR_factor_gt          0.3356
_refine_ls_goodness_of_fit_ref   1.449
_refine_ls_restrained_S_all      1.448
_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 0.38169(5) 0.19085(2) 0.194562(19) 0.0293(5) Uani 1 2 d S . .
O1 O 0.4436(2) 0.1480(3) 0.16927(10) 0.0443(11) Uani 1 1 d . . .
O2 O 0.3625(2) 0.1070(3) 0.12210(10) 0.0490(11) Uani 1 1 d . . .
C1 C 0.4249(3) 0.1189(4) 0.13910(14) 0.0386(13) Uani 1 1 d . . .
C2 C 0.4838(3) 0.0967(4) 0.12229(15) 0.0406(14) Uani 1 1 d . . .
C3 C 0.5558(2) 0.1117(5) 0.1389(2) 0.0370(17) Uani 1 2 d S . .
H3 H 0.5660 0.1320 0.1614 0.044 Uiso 1 2 calc SR . .
C4 C 0.4685(4) 0.0666(4) 0.08830(16) 0.0491(15) Uani 1 1 d . . .
H4 H 0.4202 0.0574 0.0770 0.059 Uiso 1 1 calc R . .
C5 C 0.5254(3) 0.0507(7) 0.0717(3) 0.057(3) Uani 1 2 d SD . .
O1W O 0.4569(5) 0.2284(3) 0.23944(19) 0.088(3) Uani 1 2 d S . .
C6 C 0.5105(4) 0.0210(8) 0.0351(2) 0.059(3) Uani 1 2 d SD . .
C7 C 0.5769(9) 0.0639(11) 0.0109(3) 0.062(4) Uani 0.50 1 d PD . .
H7 H 0.632(3) 0.111(3) 0.013(4) 0.074 Uiso 0.50 1 d PD . .
C8 C 0.4385(10) -0.0392(10) 0.0239(4) 0.063(4) Uani 0.50 1 d P . .
H8 H 0.3817 -0.0800 0.0291 0.076 Uiso 0.25 1 d PR A 1
N1 N 0.361(2) -0.0995(19) 0.0479(6) 0.089(11) Uani 0.25 1 d P B 2
O3 O 0.2948(12) -0.118(2) 0.0391(8) 0.129(13) Uani 0.25 1 d P B 2
O4 O 0.380(2) -0.1162(16) 0.0742(9) 0.125(12) Uani 0.25 1 d P B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0160(6) 0.0418(7) 0.0214(8) -0.00072(14) -0.0014(3) 0.0080(3)
O1 0.034(2) 0.062(3) 0.039(2) -0.0108(18) -0.0017(15) 0.026(2)
O2 0.031(2) 0.079(3) 0.043(2) -0.015(2) -0.0069(17) 0.031(2)
C1 0.027(3) 0.049(3) 0.034(3) 0.003(2) 0.005(2) 0.015(2)
C2 0.029(3) 0.051(3) 0.040(3) -0.007(2) -0.002(2) 0.019(3)
C3 0.034(3) 0.044(4) 0.036(4) -0.001(3) -0.0004(16) 0.022(2)
C4 0.034(3) 0.070(4) 0.046(3) -0.012(3) -0.005(3) 0.028(3)
C5 0.046(4) 0.089(8) 0.051(6) -0.022(5) -0.011(2) 0.044(4)
O1W 0.080(5) 0.110(5) 0.065(5) -0.025(2) -0.051(4) 0.040(3)
C6 0.046(3) 0.104(8) 0.046(5) -0.021(6) -0.010(3) 0.052(4)
C7 0.049(8) 0.103(12) 0.040(7) -0.025(7) -0.007(6) 0.043(8)
C8 0.061(8) 0.087(11) 0.045(8) -0.024(7) -0.004(6) 0.039(8)
N1 0.11(3) 0.09(2) 0.023(12) -0.012(12) 0.011(13) 0.027(19)
O3 0.016(9) 0.20(3) 0.12(2) 0.06(2) 0.011(12) 0.015(14)
O4 0.11(2) 0.062(15) 0.14(3) 0.030(16) -0.03(2) -0.010(14)

_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 1.951(4) . ?
Cu1 O1 1.951(4) 23 ?
Cu1 O2 1.960(4) 11 ?
Cu1 O2 1.960(4) 25 ?
Cu1 O1W 2.114(6) . ?
Cu1 Cu1 2.6583(14) 25 ?
O1 C1 1.260(7) . ?
O2 C1 1.249(7) . ?
O2 Cu1 1.960(4) 25 ?
C1 C2 1.491(8) . ?
C2 C3 1.376(7) . ?
C2 C4 1.402(8) . ?
C3 C2 1.376(7) 24_655 ?
C3 H3 0.9300 . ?
C4 C5 1.385(8) . ?
C4 H4 0.9300 . ?
C5 C4 1.385(8) 24_655 ?
C5 C6 1.493(13) . ?
C6 C8 1.312(17) 24_655 ?
C6 C8 1.312(17) . ?
C6 C7 1.431(17) . ?
C6 C7 1.431(17) 24_655 ?
C7 C8 1.404(18) 19_655 ?
C7 C7 1.66(3) 24_655 ?
C7 C8 1.73(2) 24_655 ?
C7 H7 0.96(2) . ?
C8 C7 1.404(18) 19_655 ?
C8 C8 1.55(3) 24_655 ?
C8 N1 1.60(3) . ?
C8 C7 1.73(2) 24_655 ?
C8 H8 0.9600 . ?
N1 O3 1.15(4) . ?
N1 O4 1.17(4) . ?
N1 H8 0.8177 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 88.8(3) . 23 ?
O1 Cu1 O2 89.9(2) . 11 ?
O1 Cu1 O2 167.76(17) 23 11 ?
O1 Cu1 O2 167.76(17) . 25 ?
O1 Cu1 O2 89.9(2) 23 25 ?
O2 Cu1 O2 88.9(3) 11 25 ?
O1 Cu1 O1W 97.1(2) . . ?
O1 Cu1 O1W 97.1(2) 23 . ?
O2 Cu1 O1W 95.2(2) 11 . ?
O2 Cu1 O1W 95.2(2) 25 . ?
O1 Cu1 Cu1 83.58(12) . 25 ?
O1 Cu1 Cu1 83.57(12) 23 25 ?
O2 Cu1 Cu1 84.19(11) 11 25 ?
O2 Cu1 Cu1 84.19(11) 25 25 ?
O1W Cu1 Cu1 179.1(3) . 25 ?
C1 O1 Cu1 123.2(4) . . ?
C1 O2 Cu1 122.3(4) . 25 ?
O2 C1 O1 126.5(5) . . ?
O2 C1 C2 117.4(5) . . ?
O1 C1 C2 116.1(5) . . ?
C3 C2 C4 120.1(5) . . ?
C3 C2 C1 120.5(5) . . ?
C4 C2 C1 119.2(5) . . ?
C2 C3 C2 120.3(7) 24_655 . ?
C2 C3 H3 119.8 24_655 . ?
C2 C3 H3 119.8 . . ?
C5 C4 C2 119.7(6) . . ?
C5 C4 H4 120.1 . . ?
C2 C4 H4 120.1 . . ?
C4 C5 C4 120.0(8) . 24_655 ?
C4 C5 C6 119.9(4) . . ?
C4 C5 C6 119.9(4) 24_655 . ?
C8 C6 C8 72.4(16) 24_655 . ?
C8 C6 C7 77.9(11) 24_655 . ?
C8 C6 C7 118.5(11) . . ?
C8 C6 C7 118.5(11) 24_655 24_655 ?
C8 C6 C7 77.9(11) . 24_655 ?
C7 C6 C7 71.1(12) . 24_655 ?
C8 C6 C5 123.4(10) 24_655 . ?
C8 C6 C5 123.4(10) . . ?
C7 C6 C5 118.0(10) . . ?
C7 C6 C5 118.0(9) 24_655 . ?
C8 C7 C6 118.1(13) 19_655 . ?
C8 C7 C7 87.7(9) 19_655 24_655 ?
C6 C7 C7 54.5(6) . 24_655 ?
C8 C7 C8 90.5(13) 19_655 24_655 ?
C6 C7 C8 48.0(9) . 24_655 ?
C7 C7 C8 88.1(7) 24_655 24_655 ?
C8 C7 H7 109(10) 19_655 . ?
C6 C7 H7 132(10) . . ?
C7 C7 H7 127(4) 24_655 . ?
C8 C7 H7 139(5) 24_655 . ?
C6 C8 C7 123.4(15) . 19_655 ?
C6 C8 C8 53.8(8) . 24_655 ?
C7 C8 C8 92.3(9) 19_655 24_655 ?
C6 C8 N1 124.9(15) . . ?
C7 C8 N1 111.4(15) 19_655 . ?
C8 C8 N1 123.1(16) 24_655 . ?
C6 C8 C7 54.1(8) . 24_655 ?
C7 C8 C7 89.4(13) 19_655 24_655 ?
C8 C8 C7 91.9(7) 24_655 24_655 ?
N1 C8 C7 136.7(17) . 24_655 ?
C6 C8 H8 147.7 . . ?
C7 C8 H8 88.9 19_655 . ?
C8 C8 H8 134.6 24_655 . ?
N1 C8 H8 23.7 . . ?
C7 C8 H8 133.5 24_655 . ?
O3 N1 O4 127(4) . . ?
O3 N1 C8 119(3) . . ?
O4 N1 C8 114(3) . . ?
O3 N1 H8 93.1 . . ?
O4 N1 H8 139.5 . . ?
C8 N1 H8 28.2 . . ?
N1 O3 H8 34.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cu1 O1 C1 -81.0(5) 23 . . . ?
O2 Cu1 O1 C1 86.8(5) 11 . . . ?
O2 Cu1 O1 C1 2.8(11) 25 . . . ?
O1W Cu1 O1 C1 -178.0(4) . . . . ?
Cu1 Cu1 O1 C1 2.6(4) 25 . . . ?
Cu1 O2 C1 O1 5.7(9) 25 . . . ?
Cu1 O2 C1 C2 -174.2(4) 25 . . . ?
Cu1 O1 C1 O2 -5.8(9) . . . . ?
Cu1 O1 C1 C2 174.1(4) . . . . ?
O2 C1 C2 C3 177.0(6) . . . . ?
O1 C1 C2 C3 -2.9(9) . . . . ?
O2 C1 C2 C4 2.1(9) . . . . ?
O1 C1 C2 C4 -177.9(5) . . . . ?
C4 C2 C3 C2 -0.4(12) . . . 24_655 ?
C1 C2 C3 C2 -175.3(4) . . . 24_655 ?
C3 C2 C4 C5 1.1(11) . . . . ?
C1 C2 C4 C5 176.0(7) . . . . ?
C2 C4 C5 C4 -1.7(15) . . . 24_655 ?
C2 C4 C5 C6 -178.3(8) . . . . ?
C4 C5 C6 C8 -136.7(13) . . . 24_655 ?
C4 C5 C6 C8 46.7(17) 24_655 . . 24_655 ?
C4 C5 C6 C8 -46.7(17) . . . . ?
C4 C5 C6 C8 136.7(13) 24_655 . . . ?
C4 C5 C6 C7 129.5(10) . . . . ?
C4 C5 C6 C7 -47.1(15) 24_655 . . . ?
C4 C5 C6 C7 47.1(15) . . . 24_655 ?
C4 C5 C6 C7 -129.5(10) 24_655 . . 24_655 ?
C8 C6 C7 C8 62.1(13) 24_655 . . 19_655 ?
C8 C6 C7 C8 0(2) . . . 19_655 ?
C7 C6 C7 C8 -64.0(17) 24_655 . . 19_655 ?
C5 C6 C7 C8 -176.4(12) . . . 19_655 ?
C8 C6 C7 C7 126.1(9) 24_655 . . 24_655 ?
C8 C6 C7 C7 64.0(11) . . . 24_655 ?
C5 C6 C7 C7 -112.3(11) . . . 24_655 ?
C8 C6 C7 C8 -62.1(16) . . . 24_655 ?
C7 C6 C7 C8 -126.1(9) 24_655 . . 24_655 ?
C5 C6 C7 C8 121.5(10) . . . 24_655 ?
C8 C6 C8 C7 -65(2) 24_655 . . 19_655 ?
C7 C6 C8 C7 0(3) . . . 19_655 ?
C7 C6 C8 C7 60.4(16) 24_655 . . 19_655 ?
C5 C6 C8 C7 176.2(13) . . . 19_655 ?
C7 C6 C8 C8 65.0(9) . . . 24_655 ?
C7 C6 C8 C8 125.5(9) 24_655 . . 24_655 ?
C5 C6 C8 C8 -118.8(14) . . . 24_655 ?
C8 C6 C8 N1 108(2) 24_655 . . . ?
C7 C6 C8 N1 173(2) . . . . ?
C7 C6 C8 N1 -126(2) 24_655 . . . ?
C5 C6 C8 N1 -11(3) . . . . ?
C8 C6 C8 C7 -125.5(9) 24_655 . . 24_655 ?
C7 C6 C8 C7 -60.4(13) . . . 24_655 ?
C5 C6 C8 C7 115.7(11) . . . 24_655 ?
C6 C8 N1 O3 140(3) . . . . ?
C7 C8 N1 O3 -46(4) 19_655 . . . ?
C8 C8 N1 O3 -154(3) 24_655 . . . ?
C7 C8 N1 O3 68(4) 24_655 . . . ?
C6 C8 N1 O4 -35(4) . . . . ?
C7 C8 N1 O4 139(3) 19_655 . . . ?
C8 C8 N1 O4 31(3) 24_655 . . . ?
C7 C8 N1 O4 -108(4) 24_655 . . . ?


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 309 47 ' '
2 0.000 0.000 0.500 478 106 ' '
3 0.333 0.667 0.667 315 47 ' '
4 0.333 0.667 0.167 481 106 ' '
5 0.667 0.333 0.333 315 47 ' '
6 0.667 0.333 0.833 481 106 ' '
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.218
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.270

_vrf_RINTA01_123                 
;
PROBLEM: The value of Rint is greater than 0.25
Rint given 0.392
RESPONSE: We made several attempts to obtain better quality data for
this structure, however, due to  disorder, poor crystal
quality etc. the Rint value is high. We are confidant the structural
characterization is valid.
;
_vrf_PLAT020_123                 
;
PROBLEM: The value of Rint is greater than 0.12 ......... 0.392
RESPONSE: We made several attempts to obtain better quality data for
this structure, however, due to disorder, poor crystal
quality etc. the Rint value is high. We are confidant the structural
characterization is valid.
;
_vrf_RFACR01_123                 
;
PROBLEM: The value of the R factor is > 0.10
R factor given 0.125
RESPONSE: We made several attempts to obtain better quality data for
this structure, however, due to poor crystal quality the R1 value is high.
We are confidant the structural characterization is valid.
;
_vrf_PLAT213_123                 
;
PROBLEM: Atom O3              has ADP max/min Ratio .....        4.3 prolat
RESPONSE: We made several attempts to obtain better quality data for
this structure, however, due to disorder, poor crystal
quality etc. Quality of the data is not enough to get
high anisotropic displacement parameters. We are confidant the structural
characterization is valid.
;


# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 981572'
