# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_GSI
_database_code_depnum_ccdc_archive 'CCDC 1573533'
_audit_update_record             
;
2017-09-09 deposited with the CCDC.
2017-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H12 Cu In N4 O8 [+ solvent]'
_chemical_formula_sum            'C24 H12 Cu In N4 O8'
_chemical_formula_weight         662.74

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'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   28.99097(7)
_cell_length_b                   28.99097(7)
_cell_length_c                   16.71590(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14049.32(11)
_cell_formula_units_Z            16
_cell_measurement_temperature    100.0(3)
_cell_measurement_reflns_used    51245
_cell_measurement_theta_min      4.2810
_cell_measurement_theta_max      73.3320

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             5216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    6.350
_shelx_estimated_absorpt_T_min   0.269
_shelx_estimated_absorpt_T_max   0.449
_exptl_absorpt_correction_T_min  0.52925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(3)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106840
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.313
_diffrn_reflns_theta_max         73.513
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3526
_reflns_number_gt                3418
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0105P)²+301.1190P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3526
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1099
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_restrained_S_all      1.180
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.37494(2) 0.62494(2) 0.625000 0.00656(12) Uani 1 2 d S T P . .
Cu1 Cu 0.35928(2) 0.39072(2) 0.375000 0.0100(2) Uani 1 2 d S T P . .
O1 O 0.37208(12) 0.20080(11) 0.3683(2) 0.0150(7) Uani 1 1 d . . . . .
O2 O 0.37323(11) 0.55112(10) 0.65844(19) 0.0128(6) Uani 1 1 d . . . . .
O3 O 0.38286(11) 0.17237(10) 0.48940(19) 0.0123(6) Uani 1 1 d . . . . .
O4 O 0.37809(11) 0.56501(11) 0.52933(19) 0.0130(7) Uani 1 1 d . . . . .
N1 N 0.36388(14) 0.33413(13) 0.4467(2) 0.0134(8) Uani 1 1 d . . . . .
N2 N 0.36455(13) 0.42311(13) 0.4806(2) 0.0099(7) Uani 1 1 d . . . . .
C1 C 0.37467(15) 0.53704(15) 0.5866(3) 0.0111(9) Uani 1 1 d . . . . .
C2 C 0.37660(15) 0.20626(16) 0.4437(3) 0.0114(9) Uani 1 1 d . . . . .
C3 C 0.37614(17) 0.26384(16) 0.5570(3) 0.0152(10) Uani 1 1 d . . . . .
H3A H 0.380052 0.239707 0.594801 0.018 Uiso 1 1 calc R U . . .
C4 C 0.36729(18) 0.40905(16) 0.6232(3) 0.0163(10) Uani 1 1 d . . . . .
H4A H 0.366487 0.387807 0.666407 0.020 Uiso 1 1 calc R U . . .
C5 C 0.37267(17) 0.30911(16) 0.5822(3) 0.0154(9) Uani 1 1 d . . . . .
H5A H 0.374268 0.316431 0.637493 0.018 Uiso 1 1 calc R U . . .
C6 C 0.36992(17) 0.45639(16) 0.6370(3) 0.0161(10) Uani 1 1 d . . . . .
H6A H 0.371090 0.468020 0.690068 0.019 Uiso 1 1 calc R U . . .
C7 C 0.36739(17) 0.29024(17) 0.4235(3) 0.0162(10) Uani 1 1 d . . . . .
H7A H 0.365357 0.283557 0.367932 0.019 Uiso 1 1 calc R U . . .
C8 C 0.37384(14) 0.25402(16) 0.4760(3) 0.0114(9) Uani 1 1 d . . . . .
C9 C 0.36589(15) 0.39377(15) 0.5444(3) 0.0103(9) Uani 1 1 d . . . . .
C10 C 0.36731(15) 0.46806(15) 0.4951(3) 0.0098(8) Uani 1 1 d . . . . .
H10A H 0.366908 0.488840 0.451206 0.012 Uiso 1 1 calc R U . . .
C11 C 0.37078(16) 0.48610(15) 0.5727(3) 0.0114(9) Uani 1 1 d . . . . .
C12 C 0.36679(15) 0.34408(15) 0.5252(3) 0.0099(8) Uani 1 1 d . . . . .


_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
In1 O1 2.203(3) 26_556 ?
In1 O1 2.203(3) 32 ?
In1 O2 2.213(3) 15_445 ?
In1 O2 2.213(3) . ?
In1 O4 2.363(3) 15_445 ?
In1 O4 2.363(3) . ?
In1 O3 2.366(3) 32 ?
In1 O3 2.366(3) 26_556 ?
In1 C2 2.623(5) 32 ?
In1 C2 2.623(5) 26_556 ?
In1 C1 2.628(4) . ?
In1 C1 2.628(4) 15_445 ?
Cu1 N2 2.005(4) . ?
Cu1 N2 2.005(4) 16 ?
Cu1 N1 2.036(4) 16 ?
Cu1 N1 2.036(4) . ?
O1 C2 1.277(6) . ?
O2 C1 1.269(6) . ?
O3 C2 1.258(6) . ?
O4 C1 1.258(6) . ?
N1 C7 1.334(6) . ?
N1 C12 1.347(6) . ?
N2 C10 1.328(6) . ?
N2 C9 1.365(6) . ?
C1 C11 1.499(6) . ?
C2 C8 1.488(6) . ?
C3 C5 1.382(7) . ?
C3 C8 1.385(7) . ?
C3 H3A 0.9500 . ?
C4 C9 1.390(6) . ?
C4 C6 1.394(7) . ?
C4 H4A 0.9500 . ?
C5 C12 1.401(6) . ?
C5 H5A 0.9500 . ?
C6 C11 1.377(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.381(7) . ?
C7 H7A 0.9500 . ?
C9 C12 1.476(6) . ?
C10 C11 1.402(6) . ?
C10 H10A 0.9500 . ?

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 In1 O1 94.46(18) 26_556 32 ?
O1 In1 O2 89.93(12) 26_556 15_445 ?
O1 In1 O2 162.13(12) 32 15_445 ?
O1 In1 O2 162.13(12) 26_556 . ?
O1 In1 O2 89.92(12) 32 . ?
O2 In1 O2 91.17(17) 15_445 . ?
O1 In1 O4 84.23(12) 26_556 15_445 ?
O1 In1 O4 140.31(12) 32 15_445 ?
O2 In1 O4 57.36(11) 15_445 15_445 ?
O2 In1 O4 81.37(11) . 15_445 ?
O1 In1 O4 140.31(12) 26_556 . ?
O1 In1 O4 84.23(12) 32 . ?
O2 In1 O4 81.37(11) 15_445 . ?
O2 In1 O4 57.36(11) . . ?
O4 In1 O4 120.98(16) 15_445 . ?
O1 In1 O3 83.35(12) 26_556 32 ?
O1 In1 O3 57.63(12) 32 32 ?
O2 In1 O3 140.21(11) 15_445 32 ?
O2 In1 O3 84.41(11) . 32 ?
O4 In1 O3 82.91(11) 15_445 32 ?
O4 In1 O3 126.56(11) . 32 ?
O1 In1 O3 57.63(12) 26_556 26_556 ?
O1 In1 O3 83.35(12) 32 26_556 ?
O2 In1 O3 84.42(11) 15_445 26_556 ?
O2 In1 O3 140.20(11) . 26_556 ?
O4 In1 O3 126.56(11) 15_445 26_556 ?
O4 In1 O3 82.91(11) . 26_556 ?
O3 In1 O3 122.71(15) 32 26_556 ?
O1 In1 C2 89.63(13) 26_556 32 ?
O1 In1 C2 29.05(14) 32 32 ?
O2 In1 C2 168.66(13) 15_445 32 ?
O2 In1 C2 85.82(12) . 32 ?
O4 In1 C2 111.33(13) 15_445 32 ?
O4 In1 C2 105.96(13) . 32 ?
O3 In1 C2 28.61(13) 32 32 ?
O3 In1 C2 104.84(12) 26_556 32 ?
O1 In1 C2 29.05(14) 26_556 26_556 ?
O1 In1 C2 89.63(13) 32 26_556 ?
O2 In1 C2 85.83(12) 15_445 26_556 ?
O2 In1 C2 168.66(13) . 26_556 ?
O4 In1 C2 105.97(13) 15_445 26_556 ?
O4 In1 C2 111.33(13) . 26_556 ?
O3 In1 C2 104.84(12) 32 26_556 ?
O3 In1 C2 28.61(13) 26_556 26_556 ?
C2 In1 C2 99.15(19) 32 26_556 ?
O1 In1 C1 168.52(13) 26_556 . ?
O1 In1 C1 87.37(13) 32 . ?
O2 In1 C1 85.04(12) 15_445 . ?
O2 In1 C1 28.80(13) . . ?
O4 In1 C1 101.57(13) 15_445 . ?
O4 In1 C1 28.58(13) . . ?
O3 In1 C1 107.05(12) 32 . ?
O3 In1 C1 111.49(13) 26_556 . ?
C2 In1 C1 97.32(13) 32 . ?
C2 In1 C1 139.87(14) 26_556 . ?
O1 In1 C1 87.37(13) 26_556 15_445 ?
O1 In1 C1 168.52(13) 32 15_445 ?
O2 In1 C1 28.80(13) 15_445 15_445 ?
O2 In1 C1 85.04(12) . 15_445 ?
O4 In1 C1 28.58(13) 15_445 15_445 ?
O4 In1 C1 101.57(13) . 15_445 ?
O3 In1 C1 111.49(13) 32 15_445 ?
O3 In1 C1 107.05(12) 26_556 15_445 ?
C2 In1 C1 139.87(14) 32 15_445 ?
C2 In1 C1 97.32(13) 26_556 15_445 ?
C1 In1 C1 93.08(19) . 15_445 ?
N2 Cu1 N2 147.8(2) . 16 ?
N2 Cu1 N1 119.16(15) . 16 ?
N2 Cu1 N1 81.63(15) 16 16 ?
N2 Cu1 N1 81.63(15) . . ?
N2 Cu1 N1 119.17(15) 16 . ?
N1 Cu1 N1 103.9(2) 16 . ?
C2 O1 In1 94.0(3) . 26_546 ?
C1 O2 In1 94.1(3) . . ?
C2 O3 In1 87.1(3) . 26_546 ?
C1 O4 In1 87.5(3) . . ?
C7 N1 C12 118.9(4) . . ?
C7 N1 Cu1 127.0(3) . . ?
C12 N1 Cu1 113.9(3) . . ?
C10 N2 C9 117.8(4) . . ?
C10 N2 Cu1 128.7(3) . . ?
C9 N2 Cu1 113.5(3) . . ?
O4 C1 O2 121.0(4) . . ?
O4 C1 C11 121.6(4) . . ?
O2 C1 C11 117.4(4) . . ?
O4 C1 In1 63.9(2) . . ?
O2 C1 In1 57.1(2) . . ?
C11 C1 In1 173.3(3) . . ?
O3 C2 O1 121.2(4) . . ?
O3 C2 C8 121.0(4) . . ?
O1 C2 C8 117.9(4) . . ?
O3 C2 In1 64.3(2) . 26_546 ?
O1 C2 In1 56.9(2) . 26_546 ?
C8 C2 In1 173.7(3) . 26_546 ?
C5 C3 C8 119.3(4) . . ?
C5 C3 H3A 120.3 . . ?
C8 C3 H3A 120.3 . . ?
C9 C4 C6 118.2(4) . . ?
C9 C4 H4A 120.9 . . ?
C6 C4 H4A 120.9 . . ?
C3 C5 C12 119.3(4) . . ?
C3 C5 H5A 120.4 . . ?
C12 C5 H5A 120.4 . . ?
C11 C6 C4 119.2(4) . . ?
C11 C6 H6A 120.4 . . ?
C4 C6 H6A 120.4 . . ?
N1 C7 C8 123.4(4) . . ?
N1 C7 H7A 118.3 . . ?
C8 C7 H7A 118.3 . . ?
C7 C8 C3 118.1(4) . . ?
C7 C8 C2 119.0(4) . . ?
C3 C8 C2 122.9(4) . . ?
N2 C9 C4 122.9(4) . . ?
N2 C9 C12 116.0(4) . . ?
C4 C9 C12 121.1(4) . . ?
N2 C10 C11 122.7(4) . . ?
N2 C10 H10A 118.7 . . ?
C11 C10 H10A 118.7 . . ?
C6 C11 C10 119.1(4) . . ?
C6 C11 C1 119.8(4) . . ?
C10 C11 C1 121.0(4) . . ?
N1 C12 C5 121.0(4) . . ?
N1 C12 C9 114.8(4) . . ?
C5 C12 C9 124.1(4) . . ?

_refine_diff_density_max         0.932
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.138




