# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_vers8-sr
_database_code_depnum_ccdc_archive 'CCDC 1549126'
# Added during the CSD deposition process: Tuesday 06 June 2017 10:04 AM
# end Validation Reply Form


_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_vers8-sr            
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .       1179 Ang3
RESPONSE: The compound is a MOF intended to contain solvent accessible voids.  
;
_publcif_datablock.id            {68dd2ad8-db26-419b-a8fc-656b8e5a3c3d}

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        In-BDC-NH2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H8.25 In0.75 N1.50 O6'
_chemical_formula_weight         355.57

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'
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'
In In -0.7276 1.3100 '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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           180
_space_group_name_H-M_alt        'P 62 2 2'
_space_group_name_Hall           'P 62 2c (0 0 1)'

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

_cell_length_a                   14.738(2)
_cell_length_b                   14.738(2)
_cell_length_c                   12.257(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2305.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    36148
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      56.79

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_F_000             702
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.796
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7505
_exptl_absorpt_correction_T_max  0.9269
_exptl_absorpt_process_details   'X-RED and X-SHAPE (STOE, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1868
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.595
_diffrn_reflns_theta_max         28.055
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1868
_reflns_number_gt                1567
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.637
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'X-AREA (STOE, 2008)'
_computing_cell_refinement       'X-AREA (STOE, 2008)'
_computing_data_reduction        'X-AREA (STOE, 2008)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_publication_material  ?
_refine_special_details          
'Refined as a 2-component inversion twin., SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1868
_refine_ls_number_parameters     68
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_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_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 0.5000 0.0000 0.0000 0.04431(14) Uani 1 4 d S T P . .
O1 O 0.6503(2) 0.0703(2) 0.09745(19) 0.0621(6) Uani 1 1 d . . . . .
C1 C 0.6264(3) 0.1291(3) 0.1504(2) 0.0599(8) Uani 1 1 d . . . . .
O2 O 0.5425(2) 0.1300(2) 0.12618(18) 0.0612(8) Uani 1 1 d . . . . .
C2 C 0.7675(4) 0.1745(4) 0.2866(3) 0.0702(13) Uani 1 1 d . . . . .
H2 H 0.7807 0.1249 0.2548 0.084 Uiso 0.5 1 calc R U P A 1
C3 C 0.6736(3) 0.2691(3) 0.2894(3) 0.0615(11) Uani 1 1 d . . . . .
H3 H 0.6223 0.2811 0.2601 0.074 Uiso 1 1 calc R U . . .
C4 C 0.6914(3) 0.1932(3) 0.2440(2) 0.0567(8) Uani 1 1 d . . . . .
N1 N 0.8036(9) 0.1141(9) 0.2405(7) 0.122(4) Uani 0.5 1 d . . P B 2
H1N H 0.8524 0.1141 0.2833 0.146 Uiso 0.4167 1 calc R U P B 2
H2N H 0.7508 0.0488 0.2327 0.146 Uiso 0.4167 1 calc R U P B 2
H3N H 0.8312 0.1400 0.1754 0.146 Uiso 0.4167 1 calc R U P B 2


_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 2.261(2) 2_655 ?
In1 O1 2.261(2) . ?
In1 O1 2.261(2) 6_655 ?
In1 O1 2.261(2) 5 ?
In1 O2 2.292(2) 2_655 ?
In1 O2 2.292(2) 5 ?
In1 O2 2.292(2) 6_655 ?
In1 O2 2.292(2) . ?
In1 C1 2.635(3) 5 ?
In1 C1 2.635(3) 2_655 ?
In1 C1 2.635(3) 6_655 ?
In1 C1 2.635(3) . ?
O1 C1 1.266(5) . ?
C1 O2 1.277(5) . ?
C1 C4 1.491(4) . ?
C2 N1 1.367(10) . ?
C2 C4 1.385(6) . ?
C2 C2 1.430(8) 3_665 ?
C3 C3 1.368(7) 3_665 ?
C3 C4 1.386(6) . ?

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 116.23(13) 2_655 . ?
O1 In1 O1 82.71(16) 2_655 6_655 ?
O1 In1 O1 133.23(17) . 6_655 ?
O1 In1 O1 133.23(17) 2_655 5 ?
O1 In1 O1 82.71(16) . 5 ?
O1 In1 O1 116.23(13) 6_655 5 ?
O1 In1 O2 57.65(10) 2_655 2_655 ?
O1 In1 O2 79.77(10) . 2_655 ?
O1 In1 O2 138.78(12) 6_655 2_655 ?
O1 In1 O2 87.74(11) 5 2_655 ?
O1 In1 O2 87.74(11) 2_655 5 ?
O1 In1 O2 138.79(12) . 5 ?
O1 In1 O2 79.77(10) 6_655 5 ?
O1 In1 O2 57.65(10) 5 5 ?
O2 In1 O2 87.26(13) 2_655 5 ?
O1 In1 O2 138.79(12) 2_655 6_655 ?
O1 In1 O2 87.74(11) . 6_655 ?
O1 In1 O2 57.65(10) 6_655 6_655 ?
O1 In1 O2 79.77(10) 5 6_655 ?
O2 In1 O2 163.37(14) 2_655 6_655 ?
O2 In1 O2 95.14(14) 5 6_655 ?
O1 In1 O2 79.77(10) 2_655 . ?
O1 In1 O2 57.65(10) . . ?
O1 In1 O2 87.74(11) 6_655 . ?
O1 In1 O2 138.78(12) 5 . ?
O2 In1 O2 95.14(14) 2_655 . ?
O2 In1 O2 163.36(14) 5 . ?
O2 In1 O2 87.26(13) 6_655 . ?
O1 In1 C1 112.38(13) 2_655 5 ?
O1 In1 C1 110.99(14) . 5 ?
O1 In1 C1 97.95(10) 6_655 5 ?
O1 In1 C1 28.69(13) 5 5 ?
O2 In1 C1 88.24(10) 2_655 5 ?
O2 In1 C1 29.00(13) 5 5 ?
O2 In1 C1 86.03(10) 6_655 5 ?
O2 In1 C1 167.07(13) . 5 ?
O1 In1 C1 28.69(13) 2_655 2_655 ?
O1 In1 C1 97.95(10) . 2_655 ?
O1 In1 C1 110.99(14) 6_655 2_655 ?
O1 In1 C1 112.38(13) 5 2_655 ?
O2 In1 C1 29.00(13) 2_655 2_655 ?
O2 In1 C1 88.24(10) 5 2_655 ?
O2 In1 C1 167.07(13) 6_655 2_655 ?
O2 In1 C1 86.03(10) . 2_655 ?
C1 In1 C1 102.57(18) 5 2_655 ?
O1 In1 C1 110.99(14) 2_655 6_655 ?
O1 In1 C1 112.38(13) . 6_655 ?
O1 In1 C1 28.69(13) 6_655 6_655 ?
O1 In1 C1 97.95(10) 5 6_655 ?
O2 In1 C1 167.07(13) 2_655 6_655 ?
O2 In1 C1 86.03(10) 5 6_655 ?
O2 In1 C1 29.00(13) 6_655 6_655 ?
O2 In1 C1 88.24(10) . 6_655 ?
C1 In1 C1 91.23(14) 5 6_655 ?
C1 In1 C1 139.5(2) 2_655 6_655 ?
O1 In1 C1 97.95(10) 2_655 . ?
O1 In1 C1 28.69(13) . . ?
O1 In1 C1 112.38(13) 6_655 . ?
O1 In1 C1 110.99(14) 5 . ?
O2 In1 C1 86.03(10) 2_655 . ?
O2 In1 C1 167.07(13) 5 . ?
O2 In1 C1 88.24(10) 6_655 . ?
O2 In1 C1 29.00(13) . . ?
C1 In1 C1 139.5(2) 5 . ?
C1 In1 C1 91.23(14) 2_655 . ?
C1 In1 C1 102.57(18) 6_655 . ?
C1 O1 In1 92.3(2) . . ?
O1 C1 O2 119.4(3) . . ?
O1 C1 C4 121.1(4) . . ?
O2 C1 C4 119.4(4) . . ?
O1 C1 In1 59.04(17) . . ?
O2 C1 In1 60.45(17) . . ?
C4 C1 In1 174.0(2) . . ?
C1 O2 In1 90.6(2) . . ?
N1 C2 C4 126.3(5) . . ?
N1 C2 C2 114.2(4) . 3_665 ?
C4 C2 C2 119.0(2) . 3_665 ?
C3 C3 C4 120.4(2) 3_665 . ?
C3 C4 C2 120.5(3) . . ?
C3 C4 C1 120.0(4) . . ?
C2 C4 C1 119.5(4) . . ?

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
In1 O1 C1 O2 -4.0(4) . . . . ?
In1 O1 C1 C4 172.9(3) . . . . ?
O1 C1 O2 In1 3.9(4) . . . . ?
C4 C1 O2 In1 -173.1(3) . . . . ?
C3 C3 C4 C2 -0.1(7) 3_665 . . . ?
C3 C3 C4 C1 178.2(4) 3_665 . . . ?
N1 C2 C4 C3 -169.6(8) . . . . ?
C2 C2 C4 C3 1.7(8) 3_665 . . . ?
N1 C2 C4 C1 12.1(9) . . . . ?
C2 C2 C4 C1 -176.6(5) 3_665 . . . ?
O1 C1 C4 C3 169.8(3) . . . . ?
O2 C1 C4 C3 -13.3(5) . . . . ?
O1 C1 C4 C2 -11.9(5) . . . . ?
O2 C1 C4 C2 165.0(4) . . . . ?

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.050


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
####################################################################### 
# 
# 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_anbdc
_database_code_depnum_ccdc_archive 'CCDC 1552697'
# Added during the CSD deposition process: Tuesday 06 June 2017 10:10 AM
# end Validation Reply Form


_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_anbdc               
;
PROBLEM: Short Inter D...A Contact  O4     ..  O11     ..       2.77 Ang.
RESPONSE: The partially negatively charged carboxylic acid is slighgltly rotated so that the distance of oxygen atoms of the carboxylic acid group and the nitro group is reduced.
;
_publcif_datablock.id            {99fb46d5-57cb-4f78-937c-482a24e3ee56}

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        H2BDC-NH2/NO2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H6 N2 O6'
_chemical_formula_weight         226.15

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   6.7000(13)
_cell_length_b                   9.2100(18)
_cell_length_c                   15.040(3)
_cell_angle_alpha                78.47(3)
_cell_angle_beta                 78.31(3)
_cell_angle_gamma                89.31(3)
_cell_volume                     890.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7724
_cell_measurement_theta_min      3.8
_cell_measurement_theta_max      56.3

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_F_000             464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    0.148
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9775
_exptl_absorpt_correction_T_max  0.9853
_exptl_absorpt_process_details   'X-RED and X-SHAPE (STOE, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4159
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.258
_diffrn_reflns_theta_max         28.018
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             4159
_reflns_number_gt                2818
_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.
 
 _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       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1230P)²+0.0877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4159
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1801
_refine_ls_wR_factor_gt          0.1591
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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_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
C1 C 0.7783(3) 0.7040(3) 0.47641(15) 0.0252(5) Uani 1 1 d . . . . .
C2 C 0.7536(3) 0.5492(3) 0.48857(15) 0.0243(5) Uani 1 1 d . . . . .
C3 C 0.8082(3) 0.4782(3) 0.41427(15) 0.0242(5) Uani 1 1 d . . . . .
C4 C 0.8932(3) 0.5596(2) 0.32632(14) 0.0222(4) Uani 1 1 d . . . . .
C5 C 0.9279(3) 0.7156(3) 0.31303(15) 0.0241(5) Uani 1 1 d . . . . .
C6 C 0.8648(4) 0.7846(3) 0.39077(16) 0.0267(5) Uani 1 1 d . . . . .
C7 C 0.7039(4) 0.7890(3) 0.55227(15) 0.0271(5) Uani 1 1 d . . . . .
C8 C 0.9597(4) 0.4805(3) 0.24963(15) 0.0240(5) Uani 1 1 d . . . . .
C9 C 0.4370(3) 1.0546(2) 0.83227(14) 0.0217(4) Uani 1 1 d . . . . .
C10 C 0.3297(3) 0.9821(2) 0.92000(14) 0.0211(4) Uani 1 1 d . . . . .
C11 C 0.2488(3) 1.0633(2) 0.98646(14) 0.0217(4) Uani 1 1 d . . . . .
C12 C 0.2735(3) 1.2163(2) 0.96974(14) 0.0208(4) Uani 1 1 d . . . . .
C13 C 0.3878(3) 1.2922(2) 0.88253(14) 0.0211(4) Uani 1 1 d . . . . .
C14 C 0.4667(3) 1.2055(2) 0.81519(15) 0.0230(5) Uani 1 1 d . . . . .
C15 C 0.5148(3) 0.9782(2) 0.75289(14) 0.0225(4) Uani 1 1 d . . . . .
C16 C 0.1779(3) 1.2903(2) 1.04653(14) 0.0225(4) Uani 1 1 d . . . . .
N1 N 0.6825(3) 0.4597(2) 0.57982(13) 0.0275(4) Uani 1 1 d . . . . .
N2 N 1.0159(3) 0.8016(2) 0.23173(14) 0.0297(5) Uani 1 1 d . . . . .
N3 N 0.3121(3) 0.8230(2) 0.94438(13) 0.0234(4) Uani 1 1 d . . . . .
N4 N 0.4251(3) 1.4391(2) 0.85810(14) 0.0292(5) Uani 1 1 d . . . . .
O1 O 0.8471(3) 0.8366(3) 0.58627(14) 0.0428(5) Uani 1 1 d . . . . .
O2 O 0.5218(3) 0.8145(2) 0.57294(13) 0.0405(5) Uani 1 1 d . . . . .
O3 O 0.9045(3) 0.33997(19) 0.26672(12) 0.0342(4) Uani 1 1 d . . . . .
O4 O 1.0600(3) 0.5445(2) 0.17462(12) 0.0365(5) Uani 1 1 d . . . . .
O5 O 0.6529(3) 0.5236(2) 0.64686(12) 0.0384(5) Uani 1 1 d . . . . .
O6 O 0.6575(3) 0.3251(2) 0.58870(12) 0.0383(5) Uani 1 1 d . . . . .
O7 O 0.3742(3) 0.9387(2) 0.71423(12) 0.0325(4) Uani 1 1 d . . . . .
O8 O 0.6998(3) 0.9666(2) 0.72622(12) 0.0311(4) Uani 1 1 d . . . . .
O9 O 0.2139(3) 1.43438(18) 1.02910(12) 0.0326(4) Uani 1 1 d . . . . .
O10 O 0.0754(3) 1.22161(19) 1.11921(11) 0.0288(4) Uani 1 1 d . . . . .
O11 O 0.2119(3) 0.76294(19) 1.02035(12) 0.0318(4) Uani 1 1 d . . . . .
O12 O 0.4058(3) 0.75207(19) 0.88769(12) 0.0327(4) Uani 1 1 d . . . . .
H1 H 0.781(8) 0.900(6) 0.636(4) 0.111(18) Uiso 1 1 d . . . . .
H2 H 0.970(7) 0.306(5) 0.210(3) 0.085(14) Uiso 1 1 d . . . . .
H3 H 0.788(5) 0.370(4) 0.423(2) 0.039(8) Uiso 1 1 d . . . . .
H4 H 0.886(5) 0.890(4) 0.383(2) 0.037(8) Uiso 1 1 d . . . . .
H5 H 1.059(5) 0.755(4) 0.182(2) 0.040(8) Uiso 1 1 d . . . . .
H6 H 1.046(6) 0.903(5) 0.230(3) 0.073(13) Uiso 1 1 d . . . . .
H7 H 0.445(9) 0.886(7) 0.660(4) 0.13(2) Uiso 1 1 d . . . . .
H8 H 0.156(6) 1.467(4) 1.089(3) 0.060(11) Uiso 1 1 d . . . . .
H9 H 0.178(4) 1.013(3) 1.048(2) 0.026(7) Uiso 1 1 d . . . . .
H10 H 0.541(5) 1.257(3) 0.756(2) 0.034(8) Uiso 1 1 d . . . . .
H11 H 0.502(5) 1.482(4) 0.800(2) 0.043(9) Uiso 1 1 d . . . . .
H12 H 0.386(5) 1.504(3) 0.898(2) 0.033(7) Uiso 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
C1 C6 1.368(3) . ?
C1 C2 1.408(3) . ?
C1 C7 1.510(3) . ?
C2 C3 1.390(3) . ?
C2 N1 1.443(3) . ?
C3 C4 1.395(3) . ?
C4 C5 1.426(3) . ?
C4 C8 1.476(3) . ?
C5 N2 1.342(3) . ?
C5 C6 1.428(3) . ?
C7 O2 1.228(3) . ?
C7 O1 1.293(3) . ?
C8 O4 1.228(3) . ?
C8 O3 1.311(3) . ?
C9 C14 1.371(3) . ?
C9 C10 1.407(3) . ?
C9 C15 1.506(3) . ?
C10 C11 1.386(3) . ?
C10 N3 1.438(3) . ?
C11 C12 1.387(3) . ?
C12 C13 1.427(3) . ?
C12 C16 1.487(3) . ?
C13 N4 1.341(3) . ?
C13 C14 1.428(3) . ?
C15 O8 1.233(3) . ?
C15 O7 1.293(3) . ?
C16 O10 1.223(3) . ?
C16 O9 1.316(3) . ?
N1 O6 1.230(3) . ?
N1 O5 1.247(3) . ?
N3 O11 1.228(2) . ?
N3 O12 1.243(2) . ?

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
C6 C1 C2 119.29(19) . . ?
C6 C1 C7 117.2(2) . . ?
C2 C1 C7 123.4(2) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 N1 118.4(2) . . ?
C1 C2 N1 120.46(19) . . ?
C2 C3 C4 120.1(2) . . ?
C3 C4 C5 119.90(18) . . ?
C3 C4 C8 119.0(2) . . ?
C5 C4 C8 120.91(19) . . ?
N2 C5 C4 123.90(19) . . ?
N2 C5 C6 118.0(2) . . ?
C4 C5 C6 118.1(2) . . ?
C1 C6 C5 121.5(2) . . ?
O2 C7 O1 125.7(2) . . ?
O2 C7 C1 119.8(2) . . ?
O1 C7 C1 114.36(19) . . ?
O4 C8 O3 122.84(19) . . ?
O4 C8 C4 121.2(2) . . ?
O3 C8 C4 116.01(18) . . ?
C14 C9 C10 118.89(18) . . ?
C14 C9 C15 116.81(18) . . ?
C10 C9 C15 124.23(19) . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 N3 118.75(19) . . ?
C9 C10 N3 120.96(17) . . ?
C10 C11 C12 121.7(2) . . ?
C11 C12 C13 119.31(17) . . ?
C11 C12 C16 116.39(19) . . ?
C13 C12 C16 124.30(19) . . ?
N4 C13 C12 125.25(18) . . ?
N4 C13 C14 117.20(19) . . ?
C12 C13 C14 117.54(19) . . ?
C9 C14 C13 122.31(19) . . ?
O8 C15 O7 125.56(19) . . ?
O8 C15 C9 120.0(2) . . ?
O7 C15 C9 114.25(18) . . ?
O10 C16 O9 123.62(18) . . ?
O10 C16 C12 122.3(2) . . ?
O9 C16 C12 114.12(18) . . ?
O6 N1 O5 122.9(2) . . ?
O6 N1 C2 119.44(19) . . ?
O5 N1 C2 117.6(2) . . ?
O11 N3 O12 122.81(19) . . ?
O11 N3 C10 119.49(17) . . ?
O12 N3 C10 117.65(17) . . ?

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
C6 C1 C2 C3 -2.6(4) . . . . ?
C7 C1 C2 C3 174.1(2) . . . . ?
C6 C1 C2 N1 173.6(2) . . . . ?
C7 C1 C2 N1 -9.8(4) . . . . ?
C1 C2 C3 C4 1.5(4) . . . . ?
N1 C2 C3 C4 -174.8(2) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C2 C3 C4 C8 176.8(2) . . . . ?
C3 C4 C5 N2 177.4(2) . . . . ?
C8 C4 C5 N2 1.9(4) . . . . ?
C3 C4 C5 C6 -2.8(3) . . . . ?
C8 C4 C5 C6 -178.3(2) . . . . ?
C2 C1 C6 C5 0.9(4) . . . . ?
C7 C1 C6 C5 -175.9(2) . . . . ?
N2 C5 C6 C1 -178.5(2) . . . . ?
C4 C5 C6 C1 1.8(3) . . . . ?
C6 C1 C7 O2 99.7(3) . . . . ?
C2 C1 C7 O2 -77.0(3) . . . . ?
C6 C1 C7 O1 -76.3(3) . . . . ?
C2 C1 C7 O1 107.0(3) . . . . ?
C3 C4 C8 O4 -170.0(2) . . . . ?
C5 C4 C8 O4 5.6(4) . . . . ?
C3 C4 C8 O3 10.3(3) . . . . ?
C5 C4 C8 O3 -174.2(2) . . . . ?
C14 C9 C10 C11 2.5(3) . . . . ?
C15 C9 C10 C11 -174.5(2) . . . . ?
C14 C9 C10 N3 -173.8(2) . . . . ?
C15 C9 C10 N3 9.2(3) . . . . ?
C9 C10 C11 C12 -1.2(3) . . . . ?
N3 C10 C11 C12 175.2(2) . . . . ?
C10 C11 C12 C13 -1.0(3) . . . . ?
C10 C11 C12 C16 179.6(2) . . . . ?
C11 C12 C13 N4 -179.1(2) . . . . ?
C16 C12 C13 N4 0.3(4) . . . . ?
C11 C12 C13 C14 1.8(3) . . . . ?
C16 C12 C13 C14 -178.8(2) . . . . ?
C10 C9 C14 C13 -1.7(4) . . . . ?
C15 C9 C14 C13 175.6(2) . . . . ?
N4 C13 C14 C9 -179.6(2) . . . . ?
C12 C13 C14 C9 -0.5(3) . . . . ?
C14 C9 C15 O8 71.4(3) . . . . ?
C10 C9 C15 O8 -111.5(3) . . . . ?
C14 C9 C15 O7 -104.0(2) . . . . ?
C10 C9 C15 O7 73.1(3) . . . . ?
C11 C12 C16 O10 -3.0(3) . . . . ?
C13 C12 C16 O10 177.6(2) . . . . ?
C11 C12 C16 O9 176.8(2) . . . . ?
C13 C12 C16 O9 -2.5(3) . . . . ?
C3 C2 N1 O6 -5.3(3) . . . . ?
C1 C2 N1 O6 178.4(2) . . . . ?
C3 C2 N1 O5 173.2(2) . . . . ?
C1 C2 N1 O5 -3.0(3) . . . . ?
C11 C10 N3 O11 6.0(3) . . . . ?
C9 C10 N3 O11 -177.6(2) . . . . ?
C11 C10 N3 O12 -171.8(2) . . . . ?
C9 C10 N3 O12 4.6(3) . . . . ?

_refine_diff_density_max         0.389
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.086


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
####################################################################### 
# 
# 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_In-bdc-NH2NO2
_database_code_depnum_ccdc_archive 'CCDC 1549127'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_In-bdc-NH2NO2       
;
PROBLEM: Non-Solvent Resd 1   O   Ueq(max)/Ueq(min) Range        8.9 Ratio
RESPONSE: The oxygen atoms of the nitro groups have long ADPs which is amplified by the vibrations and/or static disorder of the parent carbon atom in the aromatic ring which can rotate.
;
# Added during the CSD deposition process: Tuesday 06 June 2017 10:08 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H12 In3 N9 O28'
_chemical_formula_weight         1363.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 '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 0.0057 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0101 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7613 1.2434 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           217
_space_group_name_H-M_alt        'I -4 3 m'
_space_group_name_Hall           'I -4 2 3'

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

_cell_length_a                   24.89470(10)
_cell_length_b                   24.89470(10)
_cell_length_c                   24.89470(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15428.39(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25161
_cell_measurement_theta_min      1.9400
_cell_measurement_theta_max      30.9000

_exptl_crystal_description       cube
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             5296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.800
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63530
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.942
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        24.415
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2904
_reflns_number_gt                2843
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0655P)²+9.0465P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00023(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1290 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2904
_refine_ls_number_parameters     185
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.145
_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_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 0.29366(2) 0.29366(2) 0.60621(2) 0.02806(18) Uani 1 2 d S T P . .
O1 O 0.32655(19) 0.32655(19) 0.67345(19) 0.0262(16) Uani 1 6 d S T P . .
O2 O 0.2629(2) 0.2629(2) 0.5345(2) 0.0643(19) Uani 1 2 d S T P . .
O3 O 0.2035(3) 0.2035(3) 0.5647(4) 0.118(4) Uani 1 2 d S T P . .
O4 O 0.1385(2) 0.2014(3) 0.28640(17) 0.088(2) Uani 1 1 d . . . . .
O5 O 0.2868(4) 0.37108(19) 0.5669(2) 0.090(2) Uani 1 1 d . . . . .
C1 C 0.2285(5) 0.2285(5) 0.5282(5) 0.100(5) Uani 1 2 d S T P . .
C2 C 0.2153(4) 0.2153(4) 0.4704(5) 0.089(4) Uani 1 2 d S T P C .
C3 C 0.1766(6) 0.2418(5) 0.4426(4) 0.136(5) Uani 1 1 d . U . . .
H3 H 0.1561 0.2677 0.4599 0.204 Uiso 0.5 1 calc R U P A 1
C4 C 0.1669(10) 0.2309(9) 0.3885(7) 0.134(5) Uani 0.5 1 d . U P C .
H4 H 0.1444 0.2535 0.3691 0.201 Uiso 1 1 calc R U . B 1
C5 C 0.1891(3) 0.1891(3) 0.3642(3) 0.055(2) Uani 1 2 d S T P . .
C6 C 0.1741(2) 0.1741(2) 0.3074(3) 0.0432(18) Uani 1 2 d S T P C .
C7 C 0.2860(5) 0.4178(2) 0.5822(2) 0.059(3) Uani 1 2 d S T P . .
C8 C 0.2850(6) 0.4604(3) 0.5396(3) 0.074(3) Uani 1 2 d S TU P . .
N1 N 0.1252(14) 0.2719(11) 0.4702(9) 0.226(12) Uani 0.5 1 d . U P C 2
O6 O 0.1361(11) 0.2970(12) 0.5088(9) 0.219(11) Uani 0.5 1 d . U P C 2
O7 O 0.0725(11) 0.2653(16) 0.4525(9) 0.232(13) Uani 0.5 1 d . U P C 2
N2 N 0.1437(14) 0.2753(12) 0.3671(8) 0.24(2) Uani 0.5 1 d . . P C 2
C9A C 0.2713(9) 0.5120(6) 0.5525(6) 0.076(4) Uani 0.5 1 d D U P . .
H9A H 0.2621 0.5206 0.5876 0.114 Uiso 0.25 1 calc R U P D 1
N3 N 0.2307(10) 0.5257(11) 0.5951(8) 0.110(6) Uani 0.25 1 d D U P E 2
O8 O 0.1976(18) 0.4862(13) 0.6182(12) 0.139(11) Uani 0.25 1 d D U P E 2
O9 O 0.2200(17) 0.5760(11) 0.6124(11) 0.129(8) Uani 0.25 1 d D U P E 2
C9B C 0.3186(12) 0.5062(11) 0.5472(9) 0.154(13) Uani 0.5 1 d D U P . .
H9B H 0.3399 0.5095 0.5776 0.231 Uiso 0.25 1 calc R U P E 1
N4 N 0.3563(19) 0.5218(18) 0.5865(16) 0.178(17) Uani 0.25 1 d D U P E 2


_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 2.0355(4) . ?
In1 O2 2.087(6) . ?
In1 O4 2.152(4) 48 ?
In1 O4 2.152(4) 36 ?
In1 O5 2.168(4) . ?
In1 O5 2.168(4) 13 ?
O1 In1 2.0355(4) 8_656 ?
O1 In1 2.0355(4) 11_566 ?
O2 C1 1.221(17) . ?
O3 C1 1.268(18) . ?
O4 C6 1.234(6) . ?
O4 In1 2.152(4) 30_455 ?
O5 C7 1.224(6) . ?
C1 C2 1.511(15) . ?
C2 C3 1.358(13) 13 ?
C2 C3 1.358(13) . ?
C3 C4 1.392(18) . ?
C3 N1 1.64(3) . ?
C4 C5 1.325(19) . ?
C4 N2 1.36(3) . ?
C5 C4 1.325(19) 13 ?
C5 C6 1.509(10) . ?
C6 O4 1.234(6) 13 ?
C7 O5 1.224(6) 20_566 ?
C7 C8 1.499(11) . ?
C8 C9A 1.365(16) 20_566 ?
C8 C9A 1.365(16) . ?
C8 C9B 1.43(3) . ?
C8 C9B 1.43(3) 20_566 ?
N1 O6 1.18(3) . ?
N1 O7 1.39(4) . ?
C9A C9A 1.43(3) 17 ?
C9A N3 1.51(2) . ?
N3 O9 1.35(2) . ?
N3 O8 1.41(3) . ?
O9 O9 1.28(5) 17 ?
C9B N4 1.412(14) . ?
C9B C9B 1.44(4) 17 ?

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 O2 176.5(3) . . ?
O1 In1 O4 92.4(2) . 48 ?
O2 In1 O4 90.04(19) . 48 ?
O1 In1 O4 92.4(2) . 36 ?
O2 In1 O4 90.04(19) . 36 ?
O4 In1 O4 88.1(5) 48 36 ?
O1 In1 O5 92.6(2) . . ?
O2 In1 O5 84.9(2) . . ?
O4 In1 O5 92.6(3) 48 . ?
O4 In1 O5 174.9(2) 36 . ?
O1 In1 O5 92.6(2) . 13 ?
O2 In1 O5 84.9(2) . 13 ?
O4 In1 O5 174.9(2) 48 13 ?
O4 In1 O5 92.6(3) 36 13 ?
O5 In1 O5 86.4(5) . 13 ?
In1 O1 In1 119.989(9) 8_656 11_566 ?
In1 O1 In1 119.989(9) 8_656 . ?
In1 O1 In1 119.989(9) 11_566 . ?
C1 O2 In1 128.7(8) . . ?
C6 O4 In1 133.8(5) . 30_455 ?
C7 O5 In1 135.0(5) . . ?
O2 C1 O3 126.7(12) . . ?
O2 C1 C2 115.4(13) . . ?
O3 C1 C2 117.9(13) . . ?
C3 C2 C3 115.4(10) 13 . ?
C3 C2 C1 122.3(5) 13 . ?
C3 C2 C1 122.3(5) . . ?
C2 C3 C4 121.4(13) . . ?
C2 C3 N1 124.3(12) . . ?
C4 C3 N1 111.1(16) . . ?
C5 C4 N2 129.6(17) . . ?
C5 C4 C3 121.5(17) . . ?
N2 C4 C3 107.2(15) . . ?
C4 C5 C4 116.5(19) . 13 ?
C4 C5 C6 121.3(9) . . ?
C4 C5 C6 121.3(9) 13 . ?
O4 C6 O4 127.7(8) 13 . ?
O4 C6 C5 116.1(4) 13 . ?
O4 C6 C5 116.1(4) . . ?
O5 C7 O5 126.0(8) . 20_566 ?
O5 C7 C8 117.0(4) . . ?
O5 C7 C8 117.0(4) 20_566 . ?
C9A C8 C9A 112.3(16) 20_566 . ?
C9A C8 C9B 117.2(12) 20_566 . ?
C9A C8 C9B 50.5(14) . . ?
C9A C8 C9B 50.5(14) 20_566 20_566 ?
C9A C8 C9B 117.2(12) . 20_566 ?
C9B C8 C9B 82(2) . 20_566 ?
C9A C8 C7 120.2(7) 20_566 . ?
C9A C8 C7 120.2(7) . . ?
C9B C8 C7 117.4(11) . . ?
C9B C8 C7 117.4(11) 20_566 . ?
O6 N1 O7 123(3) . . ?
O6 N1 C3 114(3) . . ?
O7 N1 C3 123(2) . . ?
C8 C9A C9A 119.9(7) . 17 ?
C8 C9A N3 123.1(16) . . ?
C9A C9A N3 109.7(10) 17 . ?
O9 N3 O8 114(3) . . ?
O9 N3 C9A 125(3) . . ?
O8 N3 C9A 122(3) . . ?
O9 O9 N3 115.5(13) 17 . ?
N4 C9B C8 135(2) . . ?
N4 C9B C9B 107.2(18) . 17 ?
C8 C9B C9B 118.1(9) . 17 ?

_refine_diff_density_max         0.835
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.081


