# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_HQ1-15b3_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2057107'
loop_
_audit_author_name
_audit_author_address
'HUAQING YIN'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        In(tcpp)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H9 In N O5'
_chemical_formula_weight         410.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
H H 0.0000 0.0000
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
N N 0.0065 0.0035
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
O O 0.0115 0.0064
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
In In -0.6542 1.3759
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'

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

_cell_length_a                   7.2195(3)
_cell_length_b                   22.5222(10)
_cell_length_c                   15.7802(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2565.85(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      3.0384
_cell_measurement_theta_max      31.4342

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_F_000             804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.987
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   'SADABS 2016/2 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source beamline 12.2.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            17781
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.647
_diffrn_reflns_theta_max         31.434
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2229
_reflns_number_gt                1804
_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       'Bruker APEX 3'
_computing_cell_refinement       'Bruker SAINT v8.38a'
_computing_data_reduction        'Bruker SAINT v8.38a'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;All non-hydrogen atoms were refined anisotropically. Hydrogen atoms were
 placed geometrical then constrained and refined with a riding model. The 
 hydrogen on the hydroxyl group could neither be found nor position 
 and where therefore omitted from the refinement but not the formula.
 Once the refinement converged SQUEEZE was used to remove the electron
 density in the void region. SQUEEZE reported Solvent Accessible
 Volume of 1175 Ang3 and Electrons Found in S.A.V. to be 225. As this
 was a mixed solvent system no addition solvent was added to the formula
 based on the SQUEEZE output.,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)+(0.0464P)²+1.6869P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0060(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2229
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0942
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_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
In01 In 0.250000 0.250000 0.000000 0.02057(12) Uani 1 4 d S T P . .
O1 O 0.500000 0.20417(11) 0.000000 0.0295(5) Uani 1 4 d S T P . .
N1 N 0.500000 0.43870(14) 0.500000 0.0409(8) Uani 1 4 d S T P . .
C1 C 0.500000 0.46899(11) 0.42767(15) 0.0329(6) Uani 1 2 d S T P . .
C2 C 0.500000 0.43313(11) 0.34778(15) 0.0345(6) Uani 1 2 d S T P . .
C3 C 0.6605(12) 0.4024(3) 0.3243(4) 0.0557(18) Uani 0.5 1 d . . P . .
H3A H 0.767328 0.405651 0.356894 0.067 Uiso 0.5 1 calc R U P . .
C4 C 0.6596(12) 0.3676(3) 0.2530(5) 0.0513(19) Uani 0.5 1 d . . P . .
H4A H 0.766755 0.347595 0.237029 0.062 Uiso 0.5 1 calc R U P . .
C5 C 0.500000 0.36189(12) 0.20439(15) 0.0317(5) Uani 1 2 d S T P . .
C6 C 0.3445(11) 0.3915(3) 0.2285(4) 0.0486(16) Uani 0.5 1 d . . P . .
H6A H 0.236329 0.387315 0.197037 0.058 Uiso 0.5 1 calc R U P . .
C7 C 0.3455(9) 0.4279(3) 0.2997(4) 0.0479(15) Uani 0.5 1 d . . P . .
H7A H 0.239198 0.448791 0.314442 0.058 Uiso 0.5 1 calc R U P . .
C8 C 0.500000 0.32305(11) 0.12723(15) 0.0306(5) Uani 1 2 d S T P . .
O2 O 0.3465(2) 0.30891(8) 0.09807(10) 0.0511(4) 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
In01 O1 2.0792(12) 13 ?
In01 O1 2.0792(12) . ?
In01 O2 2.1542(13) . ?
In01 O2 2.1543(13) 13 ?
In01 O2 2.1543(13) 10 ?
In01 O2 2.1543(13) 6 ?
N1 C1 1.330(3) 10_556 ?
N1 C1 1.330(3) . ?
C1 C1 1.397(5) 2_665 ?
C1 C2 1.497(3) . ?
C2 C7 1.354(7) . ?
C2 C7 1.354(7) 12_655 ?
C2 C3 1.399(8) 12_655 ?
C2 C3 1.399(8) . ?
C3 C4 1.372(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.390(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.360(8) 12_655 ?
C5 C6 1.360(8) . ?
C5 C8 1.499(3) . ?
C6 C7 1.392(9) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 O2 1.2417(18) 12_655 ?
C8 O2 1.2417(18) . ?

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 In01 O1 180.00(12) 13 . ?
O1 In01 O2 88.56(6) 13 . ?
O1 In01 O2 91.44(6) . . ?
O1 In01 O2 91.44(6) 13 13 ?
O1 In01 O2 88.56(6) . 13 ?
O2 In01 O2 180.0 . 13 ?
O1 In01 O2 88.56(6) 13 10 ?
O1 In01 O2 91.44(6) . 10 ?
O2 In01 O2 91.85(10) . 10 ?
O2 In01 O2 88.15(10) 13 10 ?
O1 In01 O2 91.44(6) 13 6 ?
O1 In01 O2 88.56(6) . 6 ?
O2 In01 O2 88.15(10) . 6 ?
O2 In01 O2 91.85(10) 13 6 ?
O2 In01 O2 180.00(7) 10 6 ?
In01 O1 In01 120.47(12) 3_655 . ?
C1 N1 C1 118.3(3) 10_556 . ?
N1 C1 C1 120.87(15) . 2_665 ?
N1 C1 C2 116.5(2) . . ?
C1 C1 C2 122.65(13) 2_665 . ?
C7 C2 C7 110.9(6) . 12_655 ?
C7 C2 C3 29.1(3) . 12_655 ?
C7 C2 C3 119.4(3) 12_655 12_655 ?
C7 C2 C3 119.4(3) . . ?
C7 C2 C3 29.1(3) 12_655 . ?
C3 C2 C3 111.8(6) 12_655 . ?
C7 C2 C1 121.3(3) . . ?
C7 C2 C1 121.3(3) 12_655 . ?
C3 C2 C1 119.3(3) 12_655 . ?
C3 C2 C1 119.3(3) . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 120.6(7) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C6 C5 C6 111.3(6) 12_655 . ?
C6 C5 C4 27.9(3) 12_655 . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 C4 119.0(3) 12_655 12_655 ?
C6 C5 C4 27.9(3) . 12_655 ?
C4 C5 C4 112.0(7) . 12_655 ?
C6 C5 C8 120.9(3) 12_655 . ?
C6 C5 C8 120.9(3) . . ?
C4 C5 C8 120.1(3) . . ?
C4 C5 C8 120.1(3) 12_655 . ?
C5 C6 C7 120.7(6) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C2 C7 C6 120.6(6) . . ?
C2 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
O2 C8 O2 126.4(2) 12_655 . ?
O2 C8 C5 116.78(11) 12_655 . ?
O2 C8 C5 116.78(11) . . ?
C8 O2 In01 135.46(13) . . ?

_refine_diff_density_max         0.599
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.156




_chemical_properties_physical    'Methanol and ethanol sensitive'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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-1
_database_code_depnum_ccdc_archive 'CCDC 2057106'
loop_
_audit_author_name
_audit_author_address
'HUAQING YIN'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-09-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_in-1                
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        823 Ang**3
RESPONSE: We accpect the sugestion and will mention it in our manuscript and cover letter.
;
_vrf_PLAT031_in-1                
;
PROBLEM: Refined Extinction Parameter Within Range ......      1.000 Sigma
RESPONSE: We accpect the sugestion and will mention it in our manuscript and cover letter.
;
# Added during the CSD deposition process: Tuesday 19 January 2021 01:27 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H20 In2 O10'
_chemical_formula_weight         818.14

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'
O O 0.0492 0.0322 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   c_m_m_m

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

_cell_length_a                   7.1852(2)
_cell_length_b                   22.1619(7)
_cell_length_c                   16.1168(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2566.40(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2737
_cell_measurement_theta_min      3.9680
_cell_measurement_theta_max      78.3950

_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_colour            Transparent
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             804
_exptl_absorpt_coefficient_mu    7.490
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.49182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4842
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         78.64
_reflns_number_total             1566
_reflns_number_gt                1328
_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.,SQUEEZE
;

_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)+(0.1060P)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     SHELXL
_refine_ls_extinction_coef       0.00009(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1566
_refine_ls_number_parameters     65
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1742
_refine_ls_wR_factor_gt          0.1688
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_restrained_S_all      1.608
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.7500 0.7500 0.5000 0.0166(3) Uani 1 4 d S . .
O1 O 1.0000 0.7972(2) 0.5000 0.0233(10) Uani 1 4 d S . .
O2 O 0.8463(4) 0.69004(14) 0.40364(19) 0.0430(8) Uani 1 1 d . . .
C1 C 1.0000 0.5322(2) 0.0761(3) 0.0284(11) Uani 1 2 d S . .
C2 C 1.0000 0.6369(2) 0.2992(3) 0.0276(11) Uani 1 2 d SD . .
C3 C 1.0000 0.6753(2) 0.3743(3) 0.0260(10) Uani 1 2 d SD . .
C4 C 1.0000 0.5672(2) 0.1541(3) 0.0296(12) Uani 1 2 d S . .
C5 C 1.0000 0.5611(4) 0.0000 0.043(2) Uani 1 4 d S . .
H5A H 1.0000 0.6031 0.0000 0.051 Uiso 1 4 calc SR . .
C6 C 0.8402(8) 0.6182(4) 0.2628(5) 0.107(3) Uani 1 1 d D . .
H6A H 0.7271 0.6287 0.2868 0.129 Uiso 1 1 calc R . .
C7 C 0.8402(12) 0.5839(4) 0.1908(5) 0.090(2) Uani 1 1 d U . .
H7A H 0.7274 0.5722 0.1675 0.108 Uiso 1 1 calc R . .


_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 2.079(2) 13_666 ?
In1 O1 2.079(2) . ?
In1 O2 2.158(3) . ?
In1 O2 2.158(3) 10_556 ?
In1 O2 2.158(3) 13_666 ?
In1 O2 2.158(3) 6_665 ?
O1 In1 2.079(2) 3_756 ?
O2 C3 1.245(4) . ?
C1 C5 1.383(6) . ?
C1 C4 1.478(6) . ?
C1 C1 1.427(9) 2_765 ?
C2 C6 1.354(6) . ?
C2 C6 1.354(6) 12_755 ?
C2 C3 1.480(6) . ?
C3 O2 1.245(4) 12_755 ?
C4 C7 1.343(8) 12_755 ?
C4 C7 1.343(8) . ?
C5 C1 1.383(6) 10 ?
C6 C7 1.387(7) . ?

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 180.0(2) 13_666 . ?
O1 In1 O2 88.11(11) 13_666 . ?
O1 In1 O2 91.89(11) . . ?
O1 In1 O2 88.11(11) 13_666 10_556 ?
O1 In1 O2 91.89(11) . 10_556 ?
O2 In1 O2 92.06(19) . 10_556 ?
O1 In1 O2 91.89(11) 13_666 13_666 ?
O1 In1 O2 88.11(11) . 13_666 ?
O2 In1 O2 180.000(1) . 13_666 ?
O2 In1 O2 87.94(19) 10_556 13_666 ?
O1 In1 O2 91.89(11) 13_666 6_665 ?
O1 In1 O2 88.11(11) . 6_665 ?
O2 In1 O2 87.94(19) . 6_665 ?
O2 In1 O2 180.000(1) 10_556 6_665 ?
O2 In1 O2 92.06(19) 13_666 6_665 ?
In1 O1 In1 119.5(2) . 3_756 ?
C3 O2 In1 136.0(3) . . ?
C5 C1 C4 120.7(5) . . ?
C5 C1 C1 117.6(4) . 2_765 ?
C4 C1 C1 121.7(3) . 2_765 ?
C6 C2 C6 115.9(6) . 12_755 ?
C6 C2 C3 122.0(3) . . ?
C6 C2 C3 122.0(3) 12_755 . ?
O2 C3 O2 125.0(5) 12_755 . ?
O2 C3 C2 117.5(2) 12_755 . ?
O2 C3 C2 117.5(2) . . ?
C7 C4 C7 117.4(7) 12_755 . ?
C7 C4 C1 121.3(3) 12_755 . ?
C7 C4 C1 121.3(3) . . ?
C1 C5 C1 124.8(7) 10 . ?
C2 C6 C7 122.0(6) . . ?
C4 C7 C6 121.3(6) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        78.64
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.393
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.128
_chemical_properties_physical    'Methonal and ethonal sensitive'
_exptl_crystal_preparation       Luminescent
