# Electronic Supplementary Material (ESI) for RSC Advances.
# 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 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_a
_database_code_depnum_ccdc_archive 'CCDC 1029218'
_audit_update_record             
;
2014-10-15 deposited with the CCDC.
2014-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H16 Ag1 In1 N4 O8'
_chemical_formula_weight         711.1

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'
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   I222

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

_cell_length_a                   10.8851(12)
_cell_length_b                   11.8615(10)
_cell_length_c                   13.9326(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1798.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    955
_cell_measurement_theta_min      2.3696
_cell_measurement_theta_max      28.8721

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             348
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            2661
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         28.94
_reflns_number_total             1923
_reflns_number_gt                1461
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0954P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(11)
_refine_ls_number_reflns         1543
_refine_ls_number_parameters     87
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1699
_refine_ls_wR_factor_gt          0.1564
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
Ag1 Ag 0.5000 0.0000 0.5000 0.0470(4) Uani 1 4 d S . .
In1 In 1.0000 -0.5000 0.5000 0.0299(3) Uani 1 4 d S . .
N1 N 0.6066(13) -0.1271(12) 0.4057(7) 0.122(6) Uani 1 1 d . . .
O1 O 0.9037(6) -0.4181(6) 0.3745(4) 0.0516(17) Uani 1 1 d . . .
O2 O 0.8503(6) -0.3587(6) 0.5167(4) 0.0595(17) Uani 1 1 d . . .
C1 C 0.616(2) -0.104(2) 0.3089(15) 0.114(7) Uiso 0.75 1 d P . .
H1A H 0.5928 -0.0305 0.2827 0.137 Uiso 0.50 1 calc PR . .
C1' C 0.569(2) -0.151(2) 0.3157(16) 0.017(5) Uiso 0.25 1 d P . .
H1'A H 0.4828 -0.1427 0.2960 0.020 Uiso 0.50 1 calc PR . .
C2 C 0.7484(14) -0.2649(15) 0.2860(14) 0.162(14) Uani 1 1 d . . .
H2A H 0.7974 -0.3086 0.2459 0.195 Uiso 1 1 calc R . .
C3 C 0.6621(19) -0.1894(15) 0.2502(8) 0.174(11) Uani 1 1 d . . .
H3A H 0.6465 -0.1866 0.1809 0.209 Uiso 1 1 calc R . .
C4 C 0.6850(11) -0.2008(11) 0.4393(7) 0.082(4) Uani 1 1 d . . .
H4A H 0.6932 -0.2066 0.5055 0.099 Uiso 1 1 calc R . .
C5 C 0.8420(10) -0.3537(9) 0.4279(7) 0.053(2) Uani 1 1 d . . .
C6 C 0.7567(10) -0.2708(10) 0.3828(9) 0.078(5) Uani 1 1 d . . .

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
Ag1 0.0437(7) 0.0401(7) 0.0572(7) 0.000 0.000 0.000
In1 0.0329(5) 0.0341(5) 0.0228(5) 0.000 0.000 0.000
N1 0.178(13) 0.138(11) 0.051(6) -0.010(6) -0.015(7) 0.121(11)
O1 0.048(4) 0.066(4) 0.041(3) -0.001(3) -0.003(3) 0.019(3)
O2 0.073(4) 0.072(4) 0.033(4) 0.007(3) 0.000(3) 0.019(4)
C2 0.19(3) 0.25(3) 0.042(8) -0.001(8) -0.010(7) 0.16(2)
C3 0.27(2) 0.204(19) 0.044(7) -0.010(9) -0.035(10) 0.172(19)
C4 0.095(9) 0.111(10) 0.041(6) 0.001(6) 0.002(5) 0.075(8)
C5 0.070(6) 0.064(6) 0.025(4) 0.002(5) 0.001(5) 0.022(6)
C6 0.088(10) 0.105(9) 0.040(6) -0.002(5) -0.011(4) 0.077(9)

_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
Ag1 N1 2.312(11) 4_556 ?
Ag1 N1 2.312(11) 3_656 ?
Ag1 N1 2.312(11) . ?
Ag1 N1 2.312(11) 2_655 ?
In1 O1 2.257(6) 3_756 ?
In1 O1 2.257(6) 2_745 ?
In1 O1 2.257(6) 4_546 ?
In1 O1 2.257(6) . ?
In1 O2 2.349(6) 4_546 ?
In1 O2 2.349(6) 3_756 ?
In1 O2 2.349(6) 2_745 ?
In1 O2 2.349(6) . ?
In1 C5 2.641(11) 3_756 ?
In1 C5 2.641(11) 4_546 ?
In1 C5 2.641(10) 2_745 ?
In1 C5 2.641(11) . ?
N1 C4 1.308(15) . ?
N1 C1' 1.35(3) . ?
N1 C1 1.38(2) . ?
O1 C5 1.260(12) . ?
O2 C5 1.242(11) . ?
C1 C1' 0.77(3) . ?
C1 C3 1.39(2) . ?
C1' C3 1.44(3) . ?
C2 C6 1.35(2) . ?
C2 C3 1.390(17) . ?
C4 C6 1.385(15) . ?
C5 C6 1.491(14) . ?

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
N1 Ag1 N1 110.8(5) 4_556 3_656 ?
N1 Ag1 N1 119.7(8) 4_556 . ?
N1 Ag1 N1 98.6(8) 3_656 . ?
N1 Ag1 N1 98.6(8) 4_556 2_655 ?
N1 Ag1 N1 119.7(8) 3_656 2_655 ?
N1 Ag1 N1 110.8(5) . 2_655 ?
O1 In1 O1 124.7(3) 3_756 2_745 ?
O1 In1 O1 78.5(3) 3_756 4_546 ?
O1 In1 O1 129.0(3) 2_745 4_546 ?
O1 In1 O1 129.0(3) 3_756 . ?
O1 In1 O1 78.5(3) 2_745 . ?
O1 In1 O1 124.7(3) 4_546 . ?
O1 In1 O2 134.9(2) 3_756 4_546 ?
O1 In1 O2 86.5(2) 2_745 4_546 ?
O1 In1 O2 56.5(2) 4_546 4_546 ?
O1 In1 O2 84.7(2) . 4_546 ?
O1 In1 O2 56.5(2) 3_756 3_756 ?
O1 In1 O2 84.7(2) 2_745 3_756 ?
O1 In1 O2 134.9(2) 4_546 3_756 ?
O1 In1 O2 86.5(2) . 3_756 ?
O2 In1 O2 168.6(3) 4_546 3_756 ?
O1 In1 O2 84.7(2) 3_756 2_745 ?
O1 In1 O2 56.5(2) 2_745 2_745 ?
O1 In1 O2 86.5(2) 4_546 2_745 ?
O1 In1 O2 134.9(2) . 2_745 ?
O2 In1 O2 89.0(3) 4_546 2_745 ?
O2 In1 O2 92.1(3) 3_756 2_745 ?
O1 In1 O2 86.5(2) 3_756 . ?
O1 In1 O2 134.9(2) 2_745 . ?
O1 In1 O2 84.7(2) 4_546 . ?
O1 In1 O2 56.5(2) . . ?
O2 In1 O2 92.1(3) 4_546 . ?
O2 In1 O2 89.0(3) 3_756 . ?
O2 In1 O2 168.6(3) 2_745 . ?
O1 In1 C5 28.5(3) 3_756 3_756 ?
O1 In1 C5 105.9(3) 2_745 3_756 ?
O1 In1 C5 106.9(3) 4_546 3_756 ?
O1 In1 C5 108.3(3) . 3_756 ?
O2 In1 C5 163.3(2) 4_546 3_756 ?
O2 In1 C5 28.0(2) 3_756 3_756 ?
O2 In1 C5 88.8(3) 2_745 3_756 ?
O2 In1 C5 86.9(3) . 3_756 ?
O1 In1 C5 106.9(3) 3_756 4_546 ?
O1 In1 C5 108.3(3) 2_745 4_546 ?
O1 In1 C5 28.5(3) 4_546 4_546 ?
O1 In1 C5 105.9(3) . 4_546 ?
O2 In1 C5 28.0(2) 4_546 4_546 ?
O2 In1 C5 163.3(2) 3_756 4_546 ?
O2 In1 C5 86.9(3) 2_745 4_546 ?
O2 In1 C5 88.8(3) . 4_546 ?
C5 In1 C5 135.3(4) 3_756 4_546 ?
O1 In1 C5 105.9(3) 3_756 2_745 ?
O1 In1 C5 28.5(3) 2_745 2_745 ?
O1 In1 C5 108.3(3) 4_546 2_745 ?
O1 In1 C5 106.9(3) . 2_745 ?
O2 In1 C5 86.9(3) 4_546 2_745 ?
O2 In1 C5 88.8(3) 3_756 2_745 ?
O2 In1 C5 28.0(2) 2_745 2_745 ?
O2 In1 C5 163.3(2) . 2_745 ?
C5 In1 C5 98.8(5) 3_756 2_745 ?
C5 In1 C5 97.9(5) 4_546 2_745 ?
O1 In1 C5 108.3(3) 3_756 . ?
O1 In1 C5 106.9(3) 2_745 . ?
O1 In1 C5 105.9(3) 4_546 . ?
O1 In1 C5 28.5(3) . . ?
O2 In1 C5 88.8(3) 4_546 . ?
O2 In1 C5 86.9(3) 3_756 . ?
O2 In1 C5 163.3(2) 2_745 . ?
O2 In1 C5 28.0(2) . . ?
C5 In1 C5 97.9(5) 3_756 . ?
C5 In1 C5 98.8(5) 4_546 . ?
C5 In1 C5 135.3(4) 2_745 . ?
C4 N1 C1' 112.8(13) . . ?
C4 N1 C1 115.6(14) . . ?
C1' N1 C1 32.7(12) . . ?
C4 N1 Ag1 124.1(8) . . ?
C1' N1 Ag1 120.9(12) . . ?
C1 N1 Ag1 117.7(13) . . ?
C5 O1 In1 92.9(6) . . ?
C5 O2 In1 89.2(6) . . ?
C1' C1 N1 72(3) . . ?
C1' C1 C3 77(3) . . ?
N1 C1 C3 117.2(19) . . ?
C1 C1' N1 76(3) . . ?
C1 C1' C3 71(3) . . ?
N1 C1' C3 116.1(19) . . ?
C6 C2 C3 115.9(13) . . ?
C2 C3 C1 119.9(16) . . ?
C2 C3 C1' 116.8(16) . . ?
C1 C3 C1' 31.5(12) . . ?
N1 C4 C6 124.5(10) . . ?
O2 C5 O1 121.3(10) . . ?
O2 C5 C6 119.8(9) . . ?
O1 C5 C6 118.9(9) . . ?
O2 C5 In1 62.8(5) . . ?
O1 C5 In1 58.6(5) . . ?
C6 C5 In1 177.1(8) . . ?
C2 C6 C4 119.8(10) . . ?
C2 C6 C5 119.7(10) . . ?
C4 C6 C5 120.5(10) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.840
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.151

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
1 0.000 0.000 -0.005 355.8 -5.7
2 0.500 0.500 0.110 355.8 -5.7
_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 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_a
_database_code_depnum_ccdc_archive 'CCDC 1029219'
_audit_update_record             
;
2014-10-15 deposited with the CCDC.
2014-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H4 Cu1 In1 N4 O8'
_chemical_formula_weight         654.68

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'
In In -0.7276 1.3100 '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           tetragonal
_symmetry_space_group_name_H-M   I-42m

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

_cell_length_a                   11.1032(6)
_cell_length_b                   11.1032(6)
_cell_length_c                   13.8084(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1702.31(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    857
_cell_measurement_theta_min      2.3490
_cell_measurement_theta_max      29.0099

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            2031
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         29.07
_reflns_number_total             957
_reflns_number_gt                932
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0821P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(15)
_refine_ls_number_reflns         750
_refine_ls_number_parameters     71
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1207
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_restrained_S_all      1.199
_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
Cu2 Cu 0.0000 0.0000 0.5000 0.0330(5) Uani 1 8 d S . .
In1 In 0.5000 0.5000 0.5000 0.0207(3) Uani 1 8 d S . .
O1 O 0.4054(4) 0.4054(4) 0.3774(5) 0.0416(17) Uani 1 2 d S . .
O2 O 0.3530(5) 0.3530(5) 0.5228(4) 0.045(2) Uani 1 2 d S . .
N1 N 0.1342(9) 0.0761(9) 0.4165(8) 0.038(3) Uani 0.50 1 d P . .
C1 C 0.2203(14) 0.1142(13) 0.2578(9) 0.047(4) Uani 0.50 1 d P . .
C2 C 0.2550(6) 0.2550(6) 0.3918(9) 0.078(7) Uani 1 2 d S . .
C3 C 0.3416(8) 0.3416(8) 0.4325(7) 0.045(3) Uani 1 2 d S . .
C4 C 0.1426(12) 0.0494(12) 0.3195(9) 0.037(3) Uani 0.50 1 d P . .
C5 C 0.2842(14) 0.2102(16) 0.2897(12) 0.041(4) Uani 0.50 1 d P . .
C6 C 0.1847(6) 0.1847(6) 0.4487(7) 0.059(4) Uani 1 2 d S . .
H6A H 0.1943 0.1943 0.5189 0.070 Uiso 1 2 calc SR . .

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
Cu2 0.0252(6) 0.0252(6) 0.0486(10) 0.000 0.000 0.000
In1 0.0199(4) 0.0199(4) 0.0223(5) 0.000 0.000 0.000
O1 0.043(2) 0.043(2) 0.039(3) -0.003(2) -0.003(2) -0.017(3)
O2 0.047(3) 0.047(3) 0.040(5) -0.001(3) -0.001(3) -0.026(3)
N1 0.036(6) 0.032(6) 0.045(5) -0.010(5) 0.004(5) -0.022(5)
C1 0.049(9) 0.058(10) 0.032(6) -0.022(6) -0.004(6) -0.012(7)
C2 0.104(11) 0.104(11) 0.027(6) -0.005(3) -0.005(3) -0.086(12)
C3 0.048(4) 0.048(4) 0.039(5) -0.002(4) -0.002(4) -0.028(6)
C4 0.040(7) 0.032(6) 0.038(6) -0.013(5) 0.005(6) -0.008(5)
C5 0.041(7) 0.054(8) 0.030(6) -0.002(7) -0.007(6) -0.011(7)
C6 0.070(6) 0.070(6) 0.037(5) 0.000(3) 0.000(3) -0.062(7)

_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
Cu2 N1 2.065(10) 6 ?
Cu2 N1 2.065(10) 3 ?
Cu2 N1 2.065(10) 8 ?
Cu2 N1 2.065(10) . ?
Cu2 N1 2.065(10) 4_556 ?
Cu2 N1 2.065(10) 5_556 ?
Cu2 N1 2.065(10) 2_556 ?
Cu2 N1 2.065(10) 7_556 ?
In1 O1 2.252(6) 3_665 ?
In1 O1 2.252(6) . ?
In1 O1 2.252(6) 4_656 ?
In1 O1 2.252(6) 2_566 ?
In1 O2 2.329(7) . ?
In1 O2 2.329(7) 3_665 ?
In1 O2 2.329(7) 4_656 ?
In1 O2 2.329(7) 2_566 ?
In1 C3 2.657(12) 3_665 ?
In1 C3 2.657(12) . ?
In1 C3 2.657(12) 4_656 ?
In1 C3 2.657(12) 2_566 ?
O1 C3 1.257(14) . ?
O2 C3 1.260(13) . ?
N1 N1 0.91(2) 8 ?
N1 C4 1.374(15) . ?
N1 C6 1.403(12) . ?
N1 C4 1.796(15) 8 ?
C1 C5 1.35(2) . ?
C1 C4 1.41(2) . ?
C1 C1 1.67(3) 8 ?
C2 C6 1.354(15) . ?
C2 C3 1.472(16) . ?
C2 C5 1.53(2) 8 ?
C2 C5 1.53(2) . ?
C4 C4 1.46(3) 8 ?
C4 N1 1.796(15) 8 ?
C5 C5 1.16(4) 8 ?
C6 N1 1.403(12) 8 ?
C6 H6A 0.9800 . ?

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
N1 Cu2 N1 25.5(6) 6 3 ?
N1 Cu2 N1 112.1(6) 6 8 ?
N1 Cu2 N1 106.2(5) 3 8 ?
N1 Cu2 N1 106.2(5) 6 . ?
N1 Cu2 N1 112.1(6) 3 . ?
N1 Cu2 N1 25.5(6) 8 . ?
N1 Cu2 N1 131.7(6) 6 4_556 ?
N1 Cu2 N1 108.2(3) 3 4_556 ?
N1 Cu2 N1 87.6(6) 8 4_556 ?
N1 Cu2 N1 108.2(3) . 4_556 ?
N1 Cu2 N1 108.2(3) 6 5_556 ?
N1 Cu2 N1 131.7(6) 3 5_556 ?
N1 Cu2 N1 108.2(3) 8 5_556 ?
N1 Cu2 N1 87.6(6) . 5_556 ?
N1 Cu2 N1 106.2(5) 4_556 5_556 ?
N1 Cu2 N1 87.6(6) 6 2_556 ?
N1 Cu2 N1 108.2(3) 3 2_556 ?
N1 Cu2 N1 131.7(6) 8 2_556 ?
N1 Cu2 N1 108.2(3) . 2_556 ?
N1 Cu2 N1 112.1(6) 4_556 2_556 ?
N1 Cu2 N1 25.5(6) 5_556 2_556 ?
N1 Cu2 N1 108.2(3) 6 7_556 ?
N1 Cu2 N1 87.6(6) 3 7_556 ?
N1 Cu2 N1 108.2(3) 8 7_556 ?
N1 Cu2 N1 131.7(6) . 7_556 ?
N1 Cu2 N1 25.5(6) 4_556 7_556 ?
N1 Cu2 N1 112.1(6) 5_556 7_556 ?
N1 Cu2 N1 106.2(5) 2_556 7_556 ?
O1 In1 O1 82.6(3) 3_665 . ?
O1 In1 O1 124.4(2) 3_665 4_656 ?
O1 In1 O1 124.4(2) . 4_656 ?
O1 In1 O1 124.4(2) 3_665 2_566 ?
O1 In1 O1 124.4(2) . 2_566 ?
O1 In1 O1 82.6(3) 4_656 2_566 ?
O1 In1 O2 139.0(2) 3_665 . ?
O1 In1 O2 56.5(2) . . ?
O1 In1 O2 84.17(12) 4_656 . ?
O1 In1 O2 84.17(12) 2_566 . ?
O1 In1 O2 56.5(2) 3_665 3_665 ?
O1 In1 O2 139.0(2) . 3_665 ?
O1 In1 O2 84.17(12) 4_656 3_665 ?
O1 In1 O2 84.17(12) 2_566 3_665 ?
O2 In1 O2 164.5(3) . 3_665 ?
O1 In1 O2 84.18(12) 3_665 4_656 ?
O1 In1 O2 84.18(12) . 4_656 ?
O1 In1 O2 56.5(2) 4_656 4_656 ?
O1 In1 O2 139.0(2) 2_566 4_656 ?
O2 In1 O2 91.05(4) . 4_656 ?
O2 In1 O2 91.05(4) 3_665 4_656 ?
O1 In1 O2 84.18(12) 3_665 2_566 ?
O1 In1 O2 84.18(12) . 2_566 ?
O1 In1 O2 139.0(2) 4_656 2_566 ?
O1 In1 O2 56.5(2) 2_566 2_566 ?
O2 In1 O2 91.05(4) . 2_566 ?
O2 In1 O2 91.05(4) 3_665 2_566 ?
O2 In1 O2 164.5(3) 4_656 2_566 ?
O1 In1 C3 28.2(3) 3_665 3_665 ?
O1 In1 C3 110.7(3) . 3_665 ?
O1 In1 C3 105.29(17) 4_656 3_665 ?
O1 In1 C3 105.29(17) 2_566 3_665 ?
O2 In1 C3 167.2(3) . 3_665 ?
O2 In1 C3 28.3(3) 3_665 3_665 ?
O2 In1 C3 87.28(6) 4_656 3_665 ?
O2 In1 C3 87.28(6) 2_566 3_665 ?
O1 In1 C3 110.7(3) 3_665 . ?
O1 In1 C3 28.2(3) . . ?
O1 In1 C3 105.29(17) 4_656 . ?
O1 In1 C3 105.29(17) 2_566 . ?
O2 In1 C3 28.3(3) . . ?
O2 In1 C3 167.2(3) 3_665 . ?
O2 In1 C3 87.28(6) 4_656 . ?
O2 In1 C3 87.28(6) 2_566 . ?
C3 In1 C3 138.9(5) 3_665 . ?
O1 In1 C3 105.29(17) 3_665 4_656 ?
O1 In1 C3 105.29(17) . 4_656 ?
O1 In1 C3 28.2(3) 4_656 4_656 ?
O1 In1 C3 110.7(3) 2_566 4_656 ?
O2 In1 C3 87.28(6) . 4_656 ?
O2 In1 C3 87.28(6) 3_665 4_656 ?
O2 In1 C3 28.3(3) 4_656 4_656 ?
O2 In1 C3 167.2(3) 2_566 4_656 ?
C3 In1 C3 97.07(15) 3_665 4_656 ?
C3 In1 C3 97.07(15) . 4_656 ?
O1 In1 C3 105.29(17) 3_665 2_566 ?
O1 In1 C3 105.29(17) . 2_566 ?
O1 In1 C3 110.7(3) 4_656 2_566 ?
O1 In1 C3 28.2(3) 2_566 2_566 ?
O2 In1 C3 87.28(6) . 2_566 ?
O2 In1 C3 87.28(6) 3_665 2_566 ?
O2 In1 C3 167.2(3) 4_656 2_566 ?
O2 In1 C3 28.3(3) 2_566 2_566 ?
C3 In1 C3 97.07(15) 3_665 2_566 ?
C3 In1 C3 97.07(15) . 2_566 ?
C3 In1 C3 138.9(5) 4_656 2_566 ?
C3 O1 In1 94.1(6) . . ?
C3 O2 In1 90.4(7) . . ?
N1 N1 C4 101.5(8) 8 . ?
N1 N1 C6 71.0(5) 8 . ?
C4 N1 C6 117.8(10) . . ?
N1 N1 C4 48.6(5) 8 8 ?
C4 N1 C4 53.0(11) . 8 ?
C6 N1 C4 95.3(8) . 8 ?
N1 N1 Cu2 77.2(3) 8 . ?
C4 N1 Cu2 120.3(8) . . ?
C6 N1 Cu2 117.6(7) . . ?
C4 N1 Cu2 101.9(6) 8 . ?
C5 C1 C4 121.7(13) . . ?
C5 C1 C1 79.3(10) . 8 ?
C4 C1 C1 85.9(8) . 8 ?
C6 C2 C3 122.0(11) . . ?
C6 C2 C5 118.1(9) . 8 ?
C3 C2 C5 115.2(9) . 8 ?
C6 C2 C5 118.1(9) . . ?
C3 C2 C5 115.2(9) . . ?
C5 C2 C5 44.6(15) 8 . ?
O1 C3 O2 119.0(11) . . ?
O1 C3 C2 120.3(9) . . ?
O2 C3 C2 120.7(12) . . ?
O1 C3 In1 57.7(5) . . ?
O2 C3 In1 61.3(6) . . ?
C2 C3 In1 178.1(8) . . ?
N1 C4 C1 121.4(12) . . ?
N1 C4 C4 78.5(8) . 8 ?
C1 C4 C4 94.1(8) . 8 ?
N1 C4 N1 29.9(8) . 8 ?
C1 C4 N1 115.8(10) . 8 ?
C4 C4 N1 48.6(5) 8 8 ?
C5 C5 C1 100.7(10) 8 . ?
C5 C5 C2 67.7(7) 8 . ?
C1 C5 C2 116.4(13) . . ?
C2 C6 N1 122.7(9) . 8 ?
C2 C6 N1 122.7(9) . . ?
N1 C6 N1 38.0(9) 8 . ?
C2 C6 H6A 116.7 . . ?
N1 C6 H6A 116.7 8 . ?
N1 C6 H6A 116.7 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.150


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
1 0.000 0.500 -0.013 246.6 -10.4
2 0.500 0.000 -0.016 246.6 -10.4
_platon_squeeze_details          
;
;
