# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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-BTB-DMA
_database_code_depnum_ccdc_archive 'CCDC 1886112'
loop_
_audit_author_name
_audit_author_address
'Qipeng Li'
;Zhaotong University
China
;
_audit_update_record             
;
2018-12-19 deposited with the CCDC.	2019-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H24 In N O7'
_chemical_formula_weight         637.33

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'
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   Pbcn

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

_cell_length_a                   17.4900(3)
_cell_length_b                   21.7156(3)
_cell_length_c                   16.5786(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6296.65(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7188
_cell_measurement_theta_min      4.0580
_cell_measurement_theta_max      73.1990
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2576
_exptl_absorpt_coefficient_mu    6.366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7414
_exptl_absorpt_correction_T_max  0.8320
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15686
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         73.37
_reflns_number_total             6210
_reflns_number_gt                5213
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1020P)²+13.9527P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6210
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1817
_refine_ls_wR_factor_gt          0.1744
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


# SQUEEZE RESULTS (APPEND TO CIF)
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 0.500 0.065 0.250 265.0 2.0
2 1.000 0.565 0.250 265.1 1.9
3 0.000 0.102 0.250 10.1 0.0
4 0.500 0.602 0.250 10.1 -0.3
5 0.500 0.935 0.750 265.1 1.8
6 1.000 0.435 0.750 265.1 2.1
7 0.000 0.898 0.750 10.1 -0.1
8 0.500 0.398 0.750 10.1 0.0
_platon_squeeze_details          
;
;

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 0.137607(15) 0.311739(14) 0.01470(2) 0.03487(16) Uani 1 1 d . . .
O2 O 0.21800(18) 0.38730(16) -0.0010(3) 0.0453(9) Uani 1 1 d . . .
O1 O 0.2691(2) 0.29751(18) 0.0169(3) 0.0529(11) Uani 1 1 d . . .
C10 C 0.3522(2) 0.3795(2) -0.0202(3) 0.0369(11) Uani 1 1 d . . .
C5 C 0.7062(2) 0.4502(2) -0.1014(4) 0.0416(11) Uani 1 1 d . . .
C19 C 0.7800(2) 0.4235(2) -0.0739(3) 0.0404(11) Uani 1 1 d . . .
C23 C 0.8608(2) 0.3363(2) -0.0451(4) 0.0396(11) Uani 1 1 d . . .
H23 H 0.8676 0.2930 -0.0424 0.047 Uiso 1 1 calc R . .
C1 C 0.5673(2) 0.4523(2) -0.1000(4) 0.0411(11) Uani 1 1 d . . .
C11 C 0.3578(2) 0.4401(2) -0.0456(4) 0.0455(13) Uani 1 1 d . . .
H11 H 0.3136 0.4655 -0.0465 0.055 Uiso 1 1 calc R . .
C9 C 0.4176(3) 0.3431(2) -0.0189(3) 0.0381(11) Uani 1 1 d . . .
H9 H 0.4147 0.3019 0.0001 0.046 Uiso 1 1 calc R . .
C4 C 0.7065(2) 0.5010(2) -0.1517(4) 0.0468(13) Uani 1 1 d . . .
H4 H 0.7539 0.5177 -0.1692 0.056 Uiso 1 1 calc R . .
C25 C 0.2764(3) 0.3535(2) 0.0016(3) 0.0340(10) Uani 1 1 d . . .
C2 C 0.5690(3) 0.5033(2) -0.1502(4) 0.0455(12) Uani 1 1 d . . .
H2 H 0.5222 0.5218 -0.1666 0.055 Uiso 1 1 calc R . .
C12 C 0.4273(3) 0.4637(2) -0.0696(4) 0.0491(14) Uani 1 1 d . . .
H12 H 0.4307 0.5058 -0.0849 0.059 Uiso 1 1 calc R . .
C13 C 0.6396(3) 0.5812(2) -0.2332(4) 0.0444(12) Uani 1 1 d . . .
C21 C 0.9107(3) 0.4389(2) -0.0314(4) 0.0543(16) Uani 1 1 d . . .
H21 H 0.9517 0.4659 -0.0188 0.065 Uiso 1 1 calc R . .
C7 C 0.4936(2) 0.4268(2) -0.0718(3) 0.0385(11) Uani 1 1 d . . .
C20 C 0.8407(3) 0.4626(2) -0.0545(4) 0.0522(15) Uani 1 1 d . . .
H20 H 0.8338 0.5060 -0.0572 0.063 Uiso 1 1 calc R . .
C24 C 0.7905(2) 0.3607(2) -0.0677(3) 0.0382(10) Uani 1 1 d . . .
H24 H 0.7491 0.3337 -0.0790 0.046 Uiso 1 1 calc R . .
C22 C 0.9211(2) 0.3757(2) -0.0265(3) 0.0382(11) Uani 1 1 d . . .
C3 C 0.6382(2) 0.5281(2) -0.1772(4) 0.0442(12) Uani 1 1 d . . .
C6 C 0.6365(2) 0.4249(2) -0.0776(4) 0.0402(12) Uani 1 1 d . . .
H6 H 0.6360 0.3886 -0.0457 0.048 Uiso 1 1 calc R . .
C27 C 0.9979(3) 0.3502(2) -0.0050(3) 0.0384(11) Uani 1 1 d . . .
C16 C 0.6423(3) 0.6775(2) -0.3431(4) 0.0436(12) Uani 1 1 d . . .
C8 C 0.4872(2) 0.3665(2) -0.0450(3) 0.0394(11) Uani 1 1 d . . .
H8 H 0.5312 0.3408 -0.0446 0.047 Uiso 1 1 calc R . .
C15 C 0.6071(4) 0.6850(2) -0.2680(4) 0.0628(17) Uani 1 1 d . . .
H15 H 0.5864 0.7239 -0.2531 0.075 Uiso 1 1 calc R . .
C17 C 0.6780(3) 0.6230(3) -0.3621(4) 0.0524(13) Uani 1 1 d . . .
H17 H 0.7025 0.6179 -0.4129 0.063 Uiso 1 1 calc R . .
C18 C 0.6779(3) 0.5758(3) -0.3066(4) 0.0519(13) Uani 1 1 d . . .
H18 H 0.7044 0.5388 -0.3186 0.062 Uiso 1 1 calc R . .
C14 C 0.6027(4) 0.6355(3) -0.2155(4) 0.0624(16) Uani 1 1 d . . .
H14 H 0.5740 0.6391 -0.1671 0.075 Uiso 1 1 calc R . .
O5 O 1.05435(19) 0.38622(16) 0.0019(2) 0.0434(8) Uani 1 1 d . . .
O6 O 1.0075(2) 0.29373(18) 0.0067(3) 0.0516(10) Uani 1 1 d . . .
C26 C 0.6410(2) 0.7282(2) -0.4039(3) 0.0397(11) Uani 1 1 d . . .
O4 O 0.64421(18) 0.71387(18) -0.4779(2) 0.0405(8) Uani 1 1 d . . .
O3 O 0.6372(2) 0.78297(17) -0.3828(2) 0.0462(9) Uani 1 1 d . . .
O7 O 0.1359(3) 0.2801(4) 0.1339(3) 0.098(2) Uani 1 1 d . . .
C28 C 0.1359(8) 0.3055(6) 0.2016(7) 0.1261(19) Uani 1 1 d . . .
N1 N 0.1382(6) 0.2720(5) 0.2678(5) 0.1261(19) Uani 1 1 d . . .
C29 C 0.1245(7) 0.3724(5) 0.2071(6) 0.1261(19) Uani 1 1 d . . .
H29A H 0.1726 0.3921 0.2228 0.189 Uiso 1 1 calc R . .
H29B H 0.0852 0.3813 0.2476 0.189 Uiso 1 1 calc R . .
H29C H 0.1081 0.3883 0.1546 0.189 Uiso 1 1 calc R . .
C31 C 0.1470(7) 0.2031(5) 0.2613(7) 0.1261(19) Uani 1 1 d . . .
H31A H 0.0966 0.1842 0.2541 0.189 Uiso 1 1 calc R . .
H31B H 0.1706 0.1872 0.3107 0.189 Uiso 1 1 calc R . .
H31C H 0.1794 0.1932 0.2149 0.189 Uiso 1 1 calc R . .
C30 C 0.1366(7) 0.2921(6) 0.3501(6) 0.1261(19) Uani 1 1 d . . .
H30A H 0.1478 0.3363 0.3525 0.189 Uiso 1 1 calc R . .
H30B H 0.1751 0.2695 0.3811 0.189 Uiso 1 1 calc R . .
H30C H 0.0858 0.2844 0.3730 0.189 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 O7 2.093(5) . ?
In1 O2 2.176(3) . ?
In1 O5 2.187(3) 1_455 ?
In1 O4 2.214(4) 6 ?
In1 O3 2.274(4) 6 ?
In1 O6 2.312(3) 1_455 ?
In1 O1 2.321(4) . ?
In1 C26 2.583(5) 6 ?
In1 C25 2.601(5) . ?
In1 C27 2.603(5) 1_455 ?
O2 C25 1.259(6) . ?
O1 C25 1.249(6) . ?
C10 C11 1.387(7) . ?
C10 C9 1.391(6) . ?
C10 C25 1.484(6) . ?
C5 C4 1.383(7) . ?
C5 C6 1.393(6) . ?
C5 C19 1.486(6) . ?
C19 C24 1.380(6) . ?
C19 C20 1.398(6) . ?
C23 C24 1.389(6) . ?
C23 C22 1.394(6) . ?
C1 C2 1.386(7) . ?
C1 C6 1.398(6) . ?
C1 C7 1.479(6) . ?
C11 C12 1.377(7) . ?
C9 C8 1.389(6) . ?
C4 C3 1.397(6) . ?
C2 C3 1.399(6) . ?
C12 C7 1.410(6) . ?
C13 C14 1.377(8) . ?
C13 C18 1.393(8) . ?
C13 C3 1.481(7) . ?
C21 C20 1.382(7) . ?
C21 C22 1.387(7) . ?
C7 C8 1.386(6) . ?
C22 C27 1.495(6) . ?
C27 O6 1.253(6) . ?
C27 O5 1.266(6) . ?
C27 In1 2.603(5) 1_655 ?
C16 C17 1.376(8) . ?
C16 C15 1.397(9) . ?
C16 C26 1.493(8) . ?
C15 C14 1.386(8) . ?
C17 C18 1.377(8) . ?
O5 In1 2.187(3) 1_655 ?
O6 In1 2.312(3) 1_655 ?
C26 O3 1.242(6) . ?
C26 O4 1.267(7) . ?
C26 In1 2.583(5) 6_665 ?
O4 In1 2.214(4) 6_665 ?
O3 In1 2.274(4) 6_665 ?
O7 C28 1.251(13) . ?
C28 N1 1.317(14) . ?
C28 C29 1.469(15) . ?
N1 C30 1.433(13) . ?
N1 C31 1.507(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
O7 In1 O2 111.7(2) . . ?
O7 In1 O5 109.0(2) . 1_455 ?
O2 In1 O5 82.01(14) . 1_455 ?
O7 In1 O4 86.9(2) . 6 ?
O2 In1 O4 131.07(12) . 6 ?
O5 In1 O4 135.87(12) 1_455 6 ?
O7 In1 O3 144.9(3) . 6 ?
O2 In1 O3 95.41(14) . 6 ?
O5 In1 O3 96.18(14) 1_455 6 ?
O4 In1 O3 58.08(13) 6 6 ?
O7 In1 O6 89.1(2) . 1_455 ?
O2 In1 O6 139.14(13) . 1_455 ?
O5 In1 O6 57.61(13) 1_455 1_455 ?
O4 In1 O6 82.71(13) 6 1_455 ?
O3 In1 O6 84.00(15) 6 1_455 ?
O7 In1 O1 87.5(2) . . ?
O2 In1 O1 57.46(13) . . ?
O5 In1 O1 139.46(13) 1_455 . ?
O4 In1 O1 79.91(13) 6 . ?
O3 In1 O1 88.93(15) 6 . ?
O6 In1 O1 162.44(16) 1_455 . ?
O7 In1 C26 116.2(2) . 6 ?
O2 In1 C26 115.45(15) . 6 ?
O5 In1 C26 117.76(15) 1_455 6 ?
O4 In1 C26 29.35(15) 6 6 ?
O3 In1 C26 28.73(15) 6 6 ?
O6 In1 C26 82.14(15) 1_455 6 ?
O1 In1 C26 83.95(15) . 6 ?
O7 In1 C25 101.9(2) . . ?
O2 In1 C25 28.84(14) . . ?
O5 In1 C25 110.82(13) 1_455 . ?
O4 In1 C25 105.26(13) 6 . ?
O3 In1 C25 91.05(14) 6 . ?
O6 In1 C25 166.58(14) 1_455 . ?
O1 In1 C25 28.69(14) . . ?
C26 In1 C25 99.44(14) 6 . ?
O7 In1 C27 102.1(2) . 1_455 ?
O2 In1 C27 110.48(14) . 1_455 ?
O5 In1 C27 29.01(14) 1_455 1_455 ?
O4 In1 C27 108.79(14) 6 1_455 ?
O3 In1 C27 87.99(15) 6 1_455 ?
O6 In1 C27 28.75(15) 1_455 1_455 ?
O1 In1 C27 167.18(14) . 1_455 ?
C26 In1 C27 99.09(15) 6 1_455 ?
C25 In1 C27 138.95(16) . 1_455 ?
C25 O2 In1 94.6(3) . . ?
C25 O1 In1 88.2(3) . . ?
C11 C10 C9 119.0(4) . . ?
C11 C10 C25 119.9(4) . . ?
C9 C10 C25 121.0(4) . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 C19 119.5(4) . . ?
C6 C5 C19 121.3(4) . . ?
C24 C19 C20 118.8(4) . . ?
C24 C19 C5 121.6(4) . . ?
C20 C19 C5 119.6(4) . . ?
C24 C23 C22 119.7(4) . . ?
C2 C1 C6 118.7(4) . . ?
C2 C1 C7 120.5(4) . . ?
C6 C1 C7 120.8(4) . . ?
C12 C11 C10 120.2(4) . . ?
C8 C9 C10 120.6(4) . . ?
C5 C4 C3 121.1(4) . . ?
O1 C25 O2 119.4(4) . . ?
O1 C25 C10 120.7(4) . . ?
O2 C25 C10 119.7(4) . . ?
O1 C25 In1 63.1(2) . . ?
O2 C25 In1 56.5(2) . . ?
C10 C25 In1 170.4(4) . . ?
C1 C2 C3 121.2(4) . . ?
C11 C12 C7 121.5(4) . . ?
C14 C13 C18 118.9(5) . . ?
C14 C13 C3 121.7(5) . . ?
C18 C13 C3 119.4(5) . . ?
C20 C21 C22 120.1(4) . . ?
C8 C7 C12 117.6(4) . . ?
C8 C7 C1 121.6(4) . . ?
C12 C7 C1 120.8(4) . . ?
C21 C20 C19 120.7(4) . . ?
C19 C24 C23 121.0(4) . . ?
C21 C22 C23 119.6(4) . . ?
C21 C22 C27 120.0(4) . . ?
C23 C22 C27 120.4(4) . . ?
C4 C3 C2 118.8(5) . . ?
C4 C3 C13 120.3(4) . . ?
C2 C3 C13 121.0(4) . . ?
C5 C6 C1 121.0(5) . . ?
O6 C27 O5 119.1(5) . . ?
O6 C27 C22 121.4(4) . . ?
O5 C27 C22 119.5(4) . . ?
O6 C27 In1 62.6(2) . 1_655 ?
O5 C27 In1 56.9(2) . 1_655 ?
C22 C27 In1 172.5(4) . 1_655 ?
C17 C16 C15 120.4(5) . . ?
C17 C16 C26 119.1(5) . . ?
C15 C16 C26 120.5(5) . . ?
C7 C8 C9 121.1(4) . . ?
C14 C15 C16 119.5(5) . . ?
C16 C17 C18 119.0(6) . . ?
C17 C18 C13 121.6(5) . . ?
C13 C14 C15 120.3(6) . . ?
C27 O5 In1 94.1(3) . 1_655 ?
C27 O6 In1 88.6(3) . 1_655 ?
O3 C26 O4 120.6(5) . . ?
O3 C26 C16 121.2(5) . . ?
O4 C26 C16 118.2(5) . . ?
O3 C26 In1 61.7(3) . 6_665 ?
O4 C26 In1 58.9(3) . 6_665 ?
C16 C26 In1 177.1(4) . 6_665 ?
C26 O4 In1 91.7(3) . 6_665 ?
C26 O3 In1 89.6(3) . 6_665 ?
C28 O7 In1 134.6(8) . . ?
O7 C28 N1 120.3(11) . . ?
O7 C28 C29 119.5(11) . . ?
N1 C28 C29 119.9(11) . . ?
C28 N1 C30 128.6(11) . . ?
C28 N1 C31 119.4(10) . . ?
C30 N1 C31 111.9(9) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        73.37
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         3.393
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.116
####################################################################### 
# 
# 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-BTB-Ox-DEF
_database_code_depnum_ccdc_archive 'CCDC 1886114'
loop_
_audit_author_name
_audit_author_address
'Qipeng Li'
;Zhaotong University
China
;
_audit_update_record             
;
2018-12-19 deposited with the CCDC.	2019-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H15 In O8'
_chemical_formula_weight         594.22

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'
In In 0.0822 5.0449 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   I2/m

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

_cell_length_a                   17.5673(3)
_cell_length_b                   25.7031(5)
_cell_length_c                   24.4991(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.1550(10)
_cell_angle_gamma                90.00
_cell_volume                     11059.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    14458
_cell_measurement_theta_min      4.5930
_cell_measurement_theta_max      73.4350

_exptl_crystal_description       bulk
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2368
_exptl_absorpt_coefficient_mu    3.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8400
_exptl_absorpt_correction_T_max  0.8689
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28789
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         65.00
_reflns_number_total             9631
_reflns_number_gt                8060
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1542P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9631
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1874
_refine_ls_wR_factor_gt          0.1810
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
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 -0.019 -0.011 -0.009 7324.5 221.6
_platon_squeeze_details          
;
;

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 0.246381(11) 0.388794(9) 0.126456(8) 0.04393(14) Uani 1 1 d . . .
O3 O 1.11289(17) 0.40086(16) 0.12383(12) 0.0743(9) Uani 1 1 d . . .
O2 O 0.38069(16) 0.41802(14) 0.13501(14) 0.0716(8) Uani 1 1 d . . .
O4 O 1.16913(13) 0.35463(11) 0.18832(11) 0.0554(6) Uani 1 1 d . . .
O1 O 0.33403(14) 0.34910(12) 0.17379(12) 0.0646(7) Uani 1 1 d . . .
O8 O 0.23842(14) 0.45738(10) 0.07322(9) 0.0472(5) Uani 1 1 d . . .
O7 O 0.24210(13) 0.45668(10) 0.18308(9) 0.0475(5) Uani 1 1 d . . .
C26 C 1.1092(2) 0.37277(17) 0.16650(14) 0.0518(8) Uani 1 1 d . . .
C25 C 0.3897(2) 0.37933(19) 0.16444(18) 0.0597(10) Uani 1 1 d . . .
C7 C 0.6073(2) 0.34044(19) 0.23507(18) 0.0650(11) Uani 1 1 d . . .
O6 O 0.7083(3) 0.1796(3) 0.57401(17) 0.126(2) Uani 1 1 d . . .
C16 C 1.0347(2) 0.36130(15) 0.19002(14) 0.0512(8) Uani 1 1 d . . .
C29 C 0.2404(2) 0.5000 0.09649(17) 0.0417(10) Uani 1 2 d S . .
C10 C 0.4661(2) 0.36451(19) 0.18777(17) 0.0622(10) Uani 1 1 d . . .
C13 C 0.8940(2) 0.33811(17) 0.23696(15) 0.0551(9) Uani 1 1 d . . .
C6 C 0.6827(2) 0.2998(2) 0.31109(19) 0.0750(13) Uani 1 1 d . . .
H6 H 0.6360 0.2916 0.3280 0.090 Uiso 1 1 calc R . .
C4 C 0.8195(2) 0.29710(19) 0.31074(17) 0.0670(12) Uani 1 1 d . . .
H4 H 0.8663 0.2856 0.3267 0.080 Uiso 1 1 calc R . .
O5 O 0.8057(4) 0.1383(2) 0.54765(16) 0.1133(16) Uani 1 1 d . . .
C28 C 0.2423(2) 0.5000 0.16036(17) 0.0405(10) Uani 1 2 d S . .
C1 C 0.6814(2) 0.32658(19) 0.26152(17) 0.0647(11) Uani 1 1 d . . .
C17 C 1.0301(2) 0.3515(2) 0.24585(17) 0.0708(12) Uani 1 1 d . . .
H17 H 1.0753 0.3514 0.2679 0.085 Uiso 1 1 calc R . .
C2 C 0.7507(2) 0.33956(18) 0.23781(17) 0.0607(10) Uani 1 1 d . . .
H2 H 0.7504 0.3581 0.2042 0.073 Uiso 1 1 calc R . .
C3 C 0.8205(2) 0.32593(19) 0.26232(17) 0.0629(10) Uani 1 1 d . . .
C19 C 0.7514(2) 0.2554(2) 0.38821(19) 0.0784(15) Uani 1 1 d . . .
C18 C 0.9598(2) 0.3417(2) 0.26997(19) 0.0753(14) Uani 1 1 d . . .
H18 H 0.9568 0.3376 0.3084 0.090 Uiso 1 1 calc R . .
C11 C 0.5281(3) 0.3978(2) 0.1826(2) 0.0738(13) Uani 1 1 d . . .
H11 H 0.5223 0.4292 0.1625 0.089 Uiso 1 1 calc R . .
C5 C 0.7509(2) 0.2848(2) 0.33625(18) 0.0731(13) Uani 1 1 d . . .
C12 C 0.5974(3) 0.3860(2) 0.2062(2) 0.0770(15) Uani 1 1 d . . .
H12 H 0.6389 0.4093 0.2025 0.092 Uiso 1 1 calc R . .
C14 C 0.8997(2) 0.3455(3) 0.18182(19) 0.0854(17) Uani 1 1 d . . .
H14 H 0.8552 0.3433 0.1592 0.102 Uiso 1 1 calc R . .
C15 C 0.9692(2) 0.3560(2) 0.15846(18) 0.0777(14) Uani 1 1 d . . .
H15 H 0.9718 0.3597 0.1200 0.093 Uiso 1 1 calc R . .
C9 C 0.4763(2) 0.3189(2) 0.2155(2) 0.0763(13) Uani 1 1 d . . .
H9 H 0.4347 0.2956 0.2192 0.092 Uiso 1 1 calc R . .
C22 C 0.7530(3) 0.2016(2) 0.48725(19) 0.0830(15) Uani 1 1 d . . .
C27 C 0.7562(3) 0.1707(3) 0.5390(2) 0.0836(15) Uani 1 1 d . . .
C8 C 0.5467(2) 0.3064(2) 0.2385(2) 0.0826(15) Uani 1 1 d . . .
H8 H 0.5533 0.2740 0.2567 0.099 Uiso 1 1 calc R . .
C21 C 0.8079(3) 0.1898(3) 0.4477(2) 0.0929(17) Uani 1 1 d . . .
H21 H 0.8459 0.1643 0.4550 0.111 Uiso 1 1 calc R . .
C20 C 0.8057(3) 0.2160(3) 0.3975(2) 0.0878(16) Uani 1 1 d . . .
H20 H 0.8408 0.2073 0.3700 0.105 Uiso 1 1 calc R . .
C23 C 0.7012(3) 0.2385(3) 0.4764(2) 0.112(2) Uani 1 1 d . . .
H23 H 0.6640 0.2456 0.5030 0.134 Uiso 1 1 calc R . .
C24 C 0.6993(3) 0.2665(4) 0.4285(2) 0.115(3) Uani 1 1 d . . .
H24 H 0.6627 0.2932 0.4231 0.138 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 2.164(3) . ?
In1 O8 2.196(2) . ?
In1 O7 2.231(2) . ?
In1 O4 2.234(2) 1_455 ?
In1 O6 2.271(5) 8_454 ?
In1 O5 2.320(4) 8_454 ?
In1 O3 2.365(3) 1_455 ?
In1 O2 2.481(3) . ?
In1 C27 2.642(5) 8_454 ?
In1 C26 2.653(4) 1_455 ?
In1 C25 2.677(4) . ?
O3 C26 1.273(5) . ?
O3 In1 2.365(3) 1_655 ?
O2 C25 1.237(6) . ?
O4 C26 1.261(5) . ?
O4 In1 2.234(2) 1_655 ?
O1 C25 1.273(5) . ?
O8 C29 1.235(3) . ?
O7 C28 1.245(3) . ?
C26 C16 1.470(5) . ?
C26 In1 2.653(4) 1_655 ?
C25 C10 1.499(5) . ?
C7 C12 1.377(7) . ?
C7 C8 1.383(6) . ?
C7 C1 1.486(5) . ?
O6 C27 1.236(8) . ?
O6 In1 2.271(5) 8 ?
C16 C15 1.380(5) . ?
C16 C17 1.395(5) . ?
C29 O8 1.235(3) 6_565 ?
C29 C28 1.564(6) . ?
C10 C9 1.365(7) . ?
C10 C11 1.393(6) . ?
C13 C14 1.370(6) . ?
C13 C18 1.400(5) . ?
C13 C3 1.478(5) . ?
C6 C5 1.390(6) . ?
C6 C1 1.396(6) . ?
C6 H6 0.9500 . ?
C4 C3 1.399(6) . ?
C4 C5 1.406(6) . ?
C4 H4 0.9500 . ?
O5 C27 1.220(8) . ?
O5 In1 2.320(4) 8 ?
C28 O7 1.245(3) 6_565 ?
C1 C2 1.400(5) . ?
C17 C18 1.403(6) . ?
C17 H17 0.9500 . ?
C2 C3 1.399(5) . ?
C2 H2 0.9500 . ?
C19 C24 1.389(8) . ?
C19 C20 1.406(8) . ?
C19 C5 1.480(6) . ?
C18 H18 0.9500 . ?
C11 C12 1.370(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.386(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C9 C8 1.386(6) . ?
C9 H9 0.9500 . ?
C22 C23 1.337(9) . ?
C22 C21 1.414(9) . ?
C22 C27 1.494(7) . ?
C27 In1 2.642(5) 8 ?
C8 H8 0.9500 . ?
C21 C20 1.401(7) . ?
C21 H21 0.9500 . ?
C20 H20 0.9500 . ?
C23 C24 1.376(8) . ?
C23 H23 0.9500 . ?
C24 H24 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 O8 137.12(10) . . ?
O1 In1 O7 93.90(10) . . ?
O8 In1 O7 74.86(9) . . ?
O1 In1 O4 83.49(10) . 1_455 ?
O8 In1 O4 133.32(9) . 1_455 ?
O7 In1 O4 81.78(10) . 1_455 ?
O1 In1 O6 97.83(16) . 8_454 ?
O8 In1 O6 105.74(17) . 8_454 ?
O7 In1 O6 160.77(13) . 8_454 ?
O4 In1 O6 84.46(16) 1_455 8_454 ?
O1 In1 O5 88.71(16) . 8_454 ?
O8 In1 O5 76.76(14) . 8_454 ?
O7 In1 O5 140.68(16) . 8_454 ?
O4 In1 O5 137.38(17) 1_455 8_454 ?
O6 In1 O5 55.16(19) 8_454 8_454 ?
O1 In1 O3 140.42(11) . 1_455 ?
O8 In1 O3 80.05(11) . 1_455 ?
O7 In1 O3 82.44(12) . 1_455 ?
O4 In1 O3 56.94(10) 1_455 1_455 ?
O6 In1 O3 78.80(15) 8_454 1_455 ?
O5 In1 O3 118.61(17) 8_454 1_455 ?
O1 In1 O2 55.41(10) . . ?
O8 In1 O2 81.73(10) . . ?
O7 In1 O2 75.80(11) . . ?
O4 In1 O2 130.64(10) 1_455 . ?
O6 In1 O2 123.44(14) 8_454 . ?
O5 In1 O2 73.65(18) 8_454 . ?
O3 In1 O2 154.60(14) 1_455 . ?
O1 In1 C27 95.99(14) . 8_454 ?
O8 In1 C27 89.27(15) . 8_454 ?
O7 In1 C27 163.90(16) . 8_454 ?
O4 In1 C27 111.92(18) 1_455 8_454 ?
O6 In1 C27 27.8(2) 8_454 8_454 ?
O5 In1 C27 27.50(19) 8_454 8_454 ?
O3 In1 C27 97.75(15) 1_455 8_454 ?
O2 In1 C27 99.57(16) . 8_454 ?
O1 In1 C26 111.75(11) . 1_455 ?
O8 In1 C26 107.27(11) . 1_455 ?
O7 In1 C26 81.33(11) . 1_455 ?
O4 In1 C26 28.28(11) 1_455 1_455 ?
O6 In1 C26 80.19(15) 8_454 1_455 ?
O5 In1 C26 133.49(18) 8_454 1_455 ?
O3 In1 C26 28.67(12) 1_455 1_455 ?
O2 In1 C26 152.30(11) . 1_455 ?
C27 In1 C26 106.56(17) 8_454 1_455 ?
O1 In1 C25 28.01(13) . . ?
O8 In1 C25 109.13(13) . . ?
O7 In1 C25 84.16(11) . . ?
O4 In1 C25 107.95(12) 1_455 . ?
O6 In1 C25 112.98(16) 8_454 . ?
O5 In1 C25 80.03(18) 8_454 . ?
O3 In1 C25 161.12(13) 1_455 . ?
O2 In1 C25 27.41(13) . . ?
C27 In1 C25 98.80(15) 8_454 . ?
C26 In1 C25 135.42(13) 1_455 . ?
C26 O3 In1 88.3(2) . 1_655 ?
C25 O2 In1 85.1(2) . . ?
C26 O4 In1 94.6(2) . 1_655 ?
C25 O1 In1 99.0(3) . . ?
C29 O8 In1 115.9(2) . . ?
C28 O7 In1 114.9(2) . . ?
O4 C26 O3 120.1(3) . . ?
O4 C26 C16 120.1(3) . . ?
O3 C26 C16 119.7(3) . . ?
O4 C26 In1 57.10(18) . 1_655 ?
O3 C26 In1 63.0(2) . 1_655 ?
C16 C26 In1 176.9(3) . 1_655 ?
O2 C25 O1 120.4(4) . . ?
O2 C25 C10 122.0(4) . . ?
O1 C25 C10 117.5(4) . . ?
O2 C25 In1 67.4(2) . . ?
O1 C25 In1 53.00(19) . . ?
C10 C25 In1 170.1(3) . . ?
C12 C7 C8 118.6(4) . . ?
C12 C7 C1 121.9(4) . . ?
C8 C7 C1 119.4(4) . . ?
C27 O6 In1 93.0(4) . 8 ?
C15 C16 C17 117.9(4) . . ?
C15 C16 C26 122.6(3) . . ?
C17 C16 C26 119.3(3) . . ?
O8 C29 O8 125.0(4) 6_565 . ?
O8 C29 C28 117.5(2) 6_565 . ?
O8 C29 C28 117.5(2) . . ?
C9 C10 C11 118.6(4) . . ?
C9 C10 C25 121.0(4) . . ?
C11 C10 C25 120.4(4) . . ?
C14 C13 C18 119.0(4) . . ?
C14 C13 C3 121.7(3) . . ?
C18 C13 C3 119.3(4) . . ?
C5 C6 C1 121.4(4) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C3 C4 C5 121.4(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C27 O5 In1 91.1(4) . 8 ?
O7 C28 O7 126.9(4) 6_565 . ?
O7 C28 C29 116.6(2) 6_565 . ?
O7 C28 C29 116.6(2) . . ?
C6 C1 C2 118.6(3) . . ?
C6 C1 C7 119.8(4) . . ?
C2 C1 C7 121.6(4) . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 118.1(3) . . ?
C2 C3 C13 122.1(4) . . ?
C4 C3 C13 119.6(3) . . ?
C24 C19 C20 119.1(5) . . ?
C24 C19 C5 120.9(5) . . ?
C20 C19 C5 119.9(4) . . ?
C13 C18 C17 119.5(4) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C12 C11 C10 121.0(5) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C6 C5 C4 118.6(4) . . ?
C6 C5 C19 120.9(4) . . ?
C4 C5 C19 120.5(4) . . ?
C11 C12 C7 120.5(4) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C13 C14 C15 121.1(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 121.3(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C23 C22 C21 119.1(5) . . ?
C23 C22 C27 124.0(5) . . ?
C21 C22 C27 116.9(6) . . ?
O5 C27 O6 119.9(5) . . ?
O5 C27 C22 121.7(5) . . ?
O6 C27 C22 118.4(6) . . ?
O5 C27 In1 61.4(3) . 8 ?
O6 C27 In1 59.1(3) . 8 ?
C22 C27 In1 173.2(3) . 8 ?
C7 C8 C9 120.7(5) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.6 . . ?
C20 C21 C22 119.4(6) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C20 C19 119.7(6) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C23 C24 123.0(6) . . ?
C22 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
C23 C24 C19 119.6(6) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        65.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.813
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.109
####################################################################### 
# 
# 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-BTB-INC
_database_code_depnum_ccdc_archive 'CCDC 1886115'
loop_
_audit_author_name
_audit_author_address
'Qipeng Li'
;Zhaotong University
China
;
_audit_update_record             
;
2018-12-19 deposited with the CCDC.	2019-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H38 In2 N2 O16'
_chemical_formula_weight         1344.62

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'
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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0282(2)
_cell_length_b                   15.3282(3)
_cell_length_c                   26.6329(5)
_cell_angle_alpha                90.906(2)
_cell_angle_beta                 91.479(2)
_cell_angle_gamma                98.927(2)
_cell_volume                     3639.03(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    25096
_cell_measurement_theta_min      2.9140
_cell_measurement_theta_max      29.3530
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1348
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9662
_exptl_absorpt_correction_T_max  0.9728
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40808
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12806
_reflns_number_gt                11278
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0712P)²+55.7444P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12806
_refine_ls_number_parameters     669
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0907
_refine_ls_wR_factor_ref         0.2203
_refine_ls_wR_factor_gt          0.2171
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_restrained_S_all      1.180
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 -0.026 0.474 -0.007 1208.6 -18.3
_platon_squeeze_details          
;
;

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
In2 In 0.80376(6) 0.90836(3) 0.349304(19) 0.01341(16) Uani 1 1 d . . .
In1 In 0.64490(6) 1.57840(3) -0.157015(19) 0.01409(16) Uani 1 1 d . . .
C19 C 1.1499(8) 1.8933(5) -0.0224(3) 0.0159(16) Uani 1 1 d . . .
C11 C 0.4916(9) 1.3623(5) -0.0203(3) 0.0149(9) Uani 1 1 d . . .
H11 H 0.5068 1.4168 -0.0020 0.018 Uiso 1 1 calc R . .
C14 C 0.3942(9) 0.9529(5) 0.1597(3) 0.0163(7) Uani 1 1 d . . .
H14 H 0.2924 0.9286 0.1524 0.020 Uiso 1 1 calc R . .
C15 C 0.4635(9) 0.9323(5) 0.2048(3) 0.0163(7) Uani 1 1 d . . .
H15 H 0.4091 0.8946 0.2282 0.020 Uiso 1 1 calc R . .
C2 C 0.4379(9) 1.1075(5) 0.0531(3) 0.0132(15) Uani 1 1 d . . .
H2 H 0.5003 1.1553 0.0699 0.016 Uiso 1 1 calc R . .
C25 C 0.5622(9) 1.4434(5) -0.0987(3) 0.0166(16) Uani 1 1 d . . .
C9 C 0.4982(9) 1.2796(5) -0.0980(3) 0.0149(9) Uani 1 1 d . . .
H9 H 0.5193 1.2779 -0.1327 0.018 Uiso 1 1 calc R . .
N1 N 0.0889(8) 1.8074(5) -0.2419(3) 0.0201(15) Uiso 1 1 d . . .
C4 C 0.3090(9) 0.9577(5) 0.0512(3) 0.0158(9) Uani 1 1 d . . .
H4 H 0.2850 0.9026 0.0672 0.019 Uiso 1 1 calc R . .
C6 C 0.2821(9) 1.0482(5) -0.0197(3) 0.0177(17) Uani 1 1 d . . .
H6 H 0.2400 1.0562 -0.0521 0.021 Uiso 1 1 calc R . .
C21 C 1.0860(9) 1.7367(5) -0.0409(3) 0.0194(17) Uani 1 1 d . . .
H21 H 1.1094 1.6785 -0.0387 0.023 Uiso 1 1 calc R . .
C22 C 0.9591(9) 1.7514(5) -0.0683(3) 0.0151(16) Uani 1 1 d . . .
C1 C 0.3784(9) 1.1182(5) 0.0040(3) 0.0161(16) Uani 1 1 d . . .
C23 C 0.9312(9) 1.8383(5) -0.0748(3) 0.0150(16) Uani 1 1 d . . .
H23 H 0.8477 1.8493 -0.0948 0.018 Uiso 1 1 calc R . .
C10 C 0.5173(9) 1.3609(5) -0.0712(3) 0.0149(9) Uani 1 1 d . . .
C13 C 0.4734(9) 1.0088(5) 0.1254(3) 0.0163(7) Uani 1 1 d . . .
C16 C 0.6145(9) 0.9681(5) 0.2149(3) 0.0163(7) Uani 1 1 d . . .
C12 C 0.4434(9) 1.2841(5) 0.0042(3) 0.0169(16) Uani 1 1 d . . .
H12 H 0.4253 1.2857 0.0392 0.020 Uiso 1 1 calc R . .
C3 C 0.4038(9) 1.0256(5) 0.0764(3) 0.0158(9) Uani 1 1 d . . .
C5 C 0.2478(9) 0.9675(5) 0.0034(3) 0.0158(9) Uani 1 1 d . . .
C26 C 0.6881(9) 0.9461(5) 0.2619(3) 0.0180(7) Uani 1 1 d . . .
C7 C 0.4213(8) 1.2035(5) -0.0217(3) 0.0142(16) Uani 1 1 d U . .
C20 C 1.1779(9) 1.8060(6) -0.0171(3) 0.0189(17) Uani 1 1 d . . .
H20 H 1.2609 1.7948 0.0032 0.023 Uiso 1 1 calc R . .
C24 C 1.0268(9) 1.9077(5) -0.0518(3) 0.0148(16) Uani 1 1 d . . .
H24 H 1.0079 1.9663 -0.0561 0.018 Uiso 1 1 calc R . .
C56 C 0.3322(9) 1.7674(5) -0.2536(3) 0.0189(17) Uani 1 1 d . . .
H56 H 0.4206 1.7722 -0.2727 0.023 Uiso 1 1 calc R . .
C57 C 0.3162(9) 1.7157(5) -0.2110(3) 0.0171(16) Uani 1 1 d . . .
C8 C 0.4484(9) 1.2025(5) -0.0731(3) 0.0170(16) Uani 1 1 d . . .
H8 H 0.4323 1.1479 -0.0914 0.020 Uiso 1 1 calc R . .
C17 C 0.6926(9) 1.0225(5) 0.1803(3) 0.0163(7) Uani 1 1 d . . .
H17 H 0.7951 1.0457 0.1871 0.020 Uiso 1 1 calc R . .
C18 C 0.6239(9) 1.0437(5) 0.1360(3) 0.0163(7) Uani 1 1 d . . .
H18 H 0.6787 1.0818 0.1128 0.020 Uiso 1 1 calc R . .
C55 C 0.2154(10) 1.8118(6) -0.2675(3) 0.0228(18) Uani 1 1 d . . .
H55 H 0.2256 1.8470 -0.2966 0.027 Uiso 1 1 calc R . .
C60 C 0.4398(10) 1.6684(5) -0.1950(3) 0.0202(17) Uani 1 1 d . . .
C59 C 0.0748(10) 1.7563(6) -0.2011(3) 0.0224(18) Uani 1 1 d . . .
H59 H -0.0153 1.7518 -0.1830 0.027 Uiso 1 1 calc R . .
C58 C 0.1854(10) 1.7101(5) -0.1844(3) 0.0180(17) Uani 1 1 d . . .
H58 H 0.1722 1.6752 -0.1553 0.022 Uiso 1 1 calc R . .
O1 O 0.5590(7) 1.5174(4) -0.0800(2) 0.0196(9) Uani 1 1 d . . .
O4 O 0.6126(6) 0.9102(4) 0.2975(2) 0.0180(7) Uani 1 1 d . . .
O3 O 0.8293(6) 0.9663(4) 0.2674(2) 0.0180(7) Uani 1 1 d . . .
O2 O 0.6090(7) 1.4372(4) -0.1440(2) 0.0196(9) Uani 1 1 d . . .
O14 O 0.5688(6) 1.6912(4) -0.2108(2) 0.0220(13) Uani 1 1 d . . .
O13 O 0.4128(7) 1.6032(4) -0.1641(2) 0.0219(13) Uani 1 1 d . . .
O10 O 0.5981(7) 0.8847(4) 0.4101(2) 0.0215(13) Uani 1 1 d . . .
O8 O 0.9248(6) 0.9752(3) 0.4193(2) 0.0175(12) Uani 1 1 d . . .
O6 O 0.7418(6) 1.6956(4) -0.1179(2) 0.0181(12) Uani 1 1 d . . .
O12 O 0.6294(6) 1.5181(4) -0.2403(2) 0.0187(12) Uani 1 1 d . . .
O11 O 0.8432(6) 1.5778(4) -0.2032(2) 0.0198(12) Uani 1 1 d . . .
O9 O 0.7211(6) 0.7835(4) 0.3806(2) 0.0179(12) Uani 1 1 d . . .
O15 O 1.0092(6) 0.8610(4) 0.3349(2) 0.0204(8) Uani 1 1 d . . .
O7 O 0.8238(7) 1.0510(4) 0.3628(2) 0.0222(13) Uani 1 1 d . . .
C37 C 0.9577(8) 1.1328(5) 0.4310(3) 0.0114(15) Uani 1 1 d U . .
C52 C 0.9023(9) 1.0487(5) 0.4033(3) 0.0145(16) Uani 1 1 d . . .
C38 C 0.9964(9) 1.1328(5) 0.4820(3) 0.0139(15) Uani 1 1 d . . .
H38 H 0.9875 1.0786 0.4992 0.017 Uiso 1 1 calc R . .
C39 C 1.0476(9) 1.2109(5) 0.5075(3) 0.0159(16) Uani 1 1 d . . .
H39 H 1.0700 1.2104 0.5426 0.019 Uiso 1 1 calc R . .
C28 C 1.1124(8) 1.3758(5) 0.5095(3) 0.0124(15) Uani 1 1 d U . .
C35 C 1.0347(9) 1.2898(5) 0.4304(3) 0.0173(16) Uani 1 1 d . . .
H35 H 1.0520 1.3432 0.4123 0.021 Uiso 1 1 calc R . .
C34 C 1.0668(9) 1.2909(5) 0.4822(3) 0.0158(16) Uani 1 1 d . . .
C31 C 1.1860(8) 1.5409(5) 0.5576(3) 0.0125(9) Uani 1 1 d . . .
H31 H 1.2108 1.5968 0.5742 0.015 Uiso 1 1 calc R . .
C46 C 1.0128(9) 1.4920(5) -0.3725(3) 0.0162(16) Uani 1 1 d . . .
C32 C 1.0887(8) 1.4732(5) 0.5802(3) 0.0125(9) Uani 1 1 d . . .
C30 C 1.2466(9) 1.5268(5) 0.5108(3) 0.0162(16) Uani 1 1 d . . .
C29 C 1.2075(8) 1.4446(5) 0.4872(3) 0.0134(15) Uani 1 1 d . . .
H29 H 1.2462 1.4348 0.4551 0.016 Uiso 1 1 calc R . .
O52 O 0.8845(7) 1.6001(4) -0.0918(2) 0.0216(12) Uani 1 1 d . . .
C51 C 0.8644(9) 1.4500(5) -0.3667(3) 0.0150(16) Uani 1 1 d . . .
H51 H 0.8191 1.4079 -0.3912 0.018 Uiso 1 1 calc R . .
C33 C 1.0551(8) 1.3922(5) 0.5554(3) 0.0125(9) Uani 1 1 d . . .
H33 H 0.9900 1.3461 0.5707 0.015 Uiso 1 1 calc R . .
C41 C 0.4561(9) 0.5810(5) 0.4541(3) 0.0156(16) Uani 1 1 d . . .
H41 H 0.4705 0.5214 0.4491 0.019 Uiso 1 1 calc R . .
C40 C 0.3456(9) 0.5988(5) 0.4858(3) 0.0169(16) Uani 1 1 d . . .
C49 C 0.8536(9) 1.5246(5) -0.2876(3) 0.0150(16) Uani 1 1 d . . .
C54 C 0.7693(9) 1.5412(5) -0.2416(3) 0.0164(16) Uani 1 1 d . . .
C27 C 0.8573(8) 1.6769(5) -0.0937(3) 0.0164(16) Uani 1 1 d . . .
C45 C 0.3261(10) 0.6874(5) 0.4925(3) 0.0205(17) Uani 1 1 d . . .
H45 H 0.2514 0.7016 0.5144 0.025 Uiso 1 1 calc R . .
C42 C 0.5459(9) 0.6464(5) 0.4296(3) 0.0178(17) Uani 1 1 d . . .
H42 H 0.6226 0.6321 0.4086 0.021 Uiso 1 1 calc R . .
C44 C 0.4147(10) 0.7547(5) 0.4676(3) 0.0208(18) Uani 1 1 d . . .
H44 H 0.4007 0.8144 0.4723 0.025 Uiso 1 1 calc R . .
C50 C 0.7830(10) 1.4697(5) -0.3250(3) 0.0180(17) Uani 1 1 d . . .
H50 H 0.6801 1.4453 -0.3227 0.022 Uiso 1 1 calc R . .
C36 C 0.9776(9) 1.2113(5) 0.4054(3) 0.0168(16) Uani 1 1 d . . .
H36 H 0.9521 1.2114 0.3706 0.020 Uiso 1 1 calc R . .
C47 C 1.0789(10) 1.5497(5) -0.3356(3) 0.0203(17) Uani 1 1 d . . .
H47 H 1.1787 1.5788 -0.3395 0.024 Uiso 1 1 calc R . .
O16 O 0.8595(6) 0.7769(4) 0.2800(2) 0.0204(8) Uani 1 1 d . . .
C48 C 1.0031(9) 1.5666(5) -0.2927(3) 0.0165(16) Uani 1 1 d . . .
H48 H 1.0510 1.6058 -0.2672 0.020 Uiso 1 1 calc R . .
C66 C 0.9850(9) 0.8021(5) 0.3007(3) 0.0204(8) Uani 1 1 d . . .
C64 C 1.2520(9) 0.7752(5) 0.3129(3) 0.0195(17) Uani 1 1 d . . .
H64 H 1.2599 0.8082 0.3437 0.023 Uiso 1 1 calc R . .
C62 C 1.1148(9) 0.7139(5) 0.2397(3) 0.0182(17) Uani 1 1 d . . .
H62 H 1.0258 0.7027 0.2193 0.022 Uiso 1 1 calc R . .
C43 C 0.5237(9) 0.7335(5) 0.4357(3) 0.0150(16) Uani 1 1 d . . .
C63 C 1.1185(10) 0.7626(5) 0.2845(3) 0.0201(17) Uani 1 1 d . . .
N2 N 1.3697(8) 0.6944(5) 0.2521(3) 0.0240(16) Uiso 1 1 d . . .
C65 C 1.3722(10) 0.7392(6) 0.2959(3) 0.0241(19) Uani 1 1 d . . .
H65 H 1.4616 0.7464 0.3161 0.029 Uiso 1 1 calc R . .
C53 C 0.6206(9) 0.8047(5) 0.4077(3) 0.0189(17) Uani 1 1 d . . .
C61 C 1.2434(10) 0.6822(6) 0.2255(3) 0.0250(19) Uani 1 1 d . . .
H61 H 1.2401 0.6497 0.1947 0.030 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
In2 O9 2.134(5) . ?
In2 O15 2.135(6) . ?
In2 O7 2.189(6) . ?
In2 O4 2.185(5) . ?
In2 O8 2.282(5) . ?
In2 O3 2.372(5) . ?
In2 O10 2.483(6) . ?
In2 C52 2.595(8) . ?
In2 C26 2.637(8) . ?
In2 C53 2.660(8) . ?
In1 O6 2.117(5) . ?
In1 O2 2.172(5) . ?
In1 O13 2.191(6) . ?
In1 O11 2.199(6) . ?
In1 O1 2.368(5) . ?
In1 O12 2.382(6) . ?
In1 O14 2.430(6) . ?
In1 C25 2.634(8) . ?
In1 C54 2.636(8) . ?
In1 C60 2.665(8) . ?
C19 C24 1.390(11) . ?
C19 C20 1.408(11) . ?
C19 C5 1.476(12) 1_665 ?
C11 C10 1.383(11) . ?
C11 C12 1.390(11) . ?
C14 C13 1.395(11) . ?
C14 C15 1.404(11) . ?
C15 C16 1.406(11) . ?
C2 C3 1.404(11) . ?
C2 C1 1.420(11) . ?
C25 O1 1.237(10) . ?
C25 O2 1.296(9) . ?
C25 C10 1.477(11) . ?
C9 C8 1.382(11) . ?
C9 C10 1.410(11) . ?
N1 C55 1.338(12) . ?
N1 C59 1.348(11) . ?
C4 C5 1.394(11) . ?
C4 C3 1.392(11) . ?
C6 C5 1.386(11) . ?
C6 C1 1.403(12) . ?
C21 C20 1.378(12) . ?
C21 C22 1.391(12) . ?
C22 C23 1.406(11) . ?
C22 C27 1.492(11) . ?
C1 C7 1.487(10) . ?
C23 C24 1.385(11) . ?
C13 C18 1.401(11) . ?
C13 C3 1.478(11) . ?
C16 C17 1.385(11) . ?
C16 C26 1.469(11) . ?
C12 C7 1.389(11) . ?
C5 C19 1.476(12) 1_445 ?
C26 O3 1.269(10) . ?
C26 O4 1.266(10) . ?
C7 C8 1.399(11) . ?
C56 C55 1.386(12) . ?
C56 C57 1.393(11) . ?
C57 C58 1.384(12) . ?
C57 C60 1.478(11) . ?
C17 C18 1.386(11) . ?
C60 O14 1.249(11) . ?
C60 O13 1.304(10) . ?
C59 C58 1.378(12) . ?
O10 C53 1.275(10) . ?
O8 C52 1.255(9) . ?
O6 C27 1.285(10) . ?
O12 C54 1.258(10) . ?
O11 C54 1.279(10) . ?
O9 C53 1.251(10) . ?
O15 C66 1.262(10) . ?
O7 C52 1.280(9) . ?
C37 C36 1.382(11) . ?
C37 C38 1.393(10) . ?
C37 C52 1.485(10) . ?
C38 C39 1.376(11) . ?
C39 C34 1.399(11) . ?
C28 C33 1.374(11) . ?
C28 C29 1.402(11) . ?
C28 C34 1.478(11) . ?
C35 C36 1.386(11) . ?
C35 C34 1.401(11) . ?
C31 C32 1.406(10) . ?
C31 C30 1.400(11) . ?
C46 C47 1.372(12) . ?
C46 C51 1.407(11) . ?
C46 C32 1.495(11) 1_554 ?
C32 C33 1.385(11) . ?
C32 C46 1.495(11) 1_556 ?
C30 C29 1.390(11) . ?
C30 C40 1.486(11) 1_665 ?
O52 C27 1.240(10) . ?
C51 C50 1.401(11) . ?
C41 C42 1.373(11) . ?
C41 C40 1.380(11) . ?
C40 C45 1.406(11) . ?
C40 C30 1.486(11) 1_445 ?
C49 C50 1.373(12) . ?
C49 C48 1.413(11) . ?
C49 C54 1.497(11) . ?
C45 C44 1.393(12) . ?
C42 C43 1.389(11) . ?
C44 C43 1.389(12) . ?
C47 C48 1.387(11) . ?
O16 C66 1.250(10) . ?
C66 C63 1.499(11) . ?
C64 C65 1.376(12) . ?
C64 C63 1.393(12) . ?
C62 C63 1.395(12) . ?
C62 C61 1.386(12) . ?
C43 C53 1.508(11) . ?
N2 C61 1.313(12) . ?
N2 C65 1.342(11) . ?

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
O9 In2 O15 88.7(2) . . ?
O9 In2 O7 142.9(2) . . ?
O15 In2 O7 115.3(2) . . ?
O9 In2 O4 95.6(2) . . ?
O15 In2 O4 127.8(2) . . ?
O7 In2 O4 91.1(2) . . ?
O9 In2 O8 98.5(2) . . ?
O15 In2 O8 86.0(2) . . ?
O7 In2 O8 58.39(19) . . ?
O4 In2 O8 143.6(2) . . ?
O9 In2 O3 136.1(2) . . ?
O15 In2 O3 84.6(2) . . ?
O7 In2 O3 76.9(2) . . ?
O4 In2 O3 57.3(2) . . ?
O8 In2 O3 124.12(19) . . ?
O9 In2 O10 56.0(2) . . ?
O15 In2 O10 138.8(2) . . ?
O7 In2 O10 89.5(2) . . ?
O4 In2 O10 80.8(2) . . ?
O8 In2 O10 79.8(2) . . ?
O3 In2 O10 134.98(19) . . ?
O9 In2 C52 123.3(2) . . ?
O15 In2 C52 100.6(2) . . ?
O7 In2 C52 29.5(2) . . ?
O4 In2 C52 118.9(2) . . ?
O8 In2 C52 28.9(2) . . ?
O3 In2 C52 100.6(2) . . ?
O10 In2 C52 85.1(2) . . ?
O9 In2 C26 117.7(2) . . ?
O15 In2 C26 107.2(2) . . ?
O7 In2 C26 83.3(2) . . ?
O4 In2 C26 28.5(2) . . ?
O8 In2 C26 141.2(2) . . ?
O3 In2 C26 28.7(2) . . ?
O10 In2 C26 108.0(2) . . ?
C52 In2 C26 112.4(2) . . ?
O9 In2 C53 27.6(2) . . ?
O15 In2 C53 114.1(2) . . ?
O7 In2 C53 117.0(2) . . ?
O4 In2 C53 87.8(2) . . ?
O8 In2 C53 89.5(2) . . ?
O3 In2 C53 143.6(2) . . ?
O10 In2 C53 28.5(2) . . ?
C52 In2 C53 105.7(2) . . ?
C26 In2 C53 115.8(2) . . ?
O6 In1 O2 137.7(2) . . ?
O6 In1 O13 99.3(2) . . ?
O2 In1 O13 100.7(2) . . ?
O6 In1 O11 92.6(2) . . ?
O2 In1 O11 95.5(2) . . ?
O13 In1 O11 139.9(2) . . ?
O6 In1 O1 89.4(2) . . ?
O2 In1 O1 57.30(19) . . ?
O13 In1 O1 82.0(2) . . ?
O11 In1 O1 136.6(2) . . ?
O6 In1 O12 138.8(2) . . ?
O2 In1 O12 77.8(2) . . ?
O13 In1 O12 90.5(2) . . ?
O11 In1 O12 57.4(2) . . ?
O1 In1 O12 131.71(19) . . ?
O6 In1 O14 78.4(2) . . ?
O2 In1 O14 143.1(2) . . ?
O13 In1 O14 57.0(2) . . ?
O11 In1 O14 88.8(2) . . ?
O1 In1 O14 133.8(2) . . ?
O12 In1 O14 73.9(2) . . ?
O6 In1 C25 114.3(2) . . ?
O2 In1 C25 29.3(2) . . ?
O13 In1 C25 90.8(2) . . ?
O11 In1 C25 118.8(2) . . ?
O1 In1 C25 28.0(2) . . ?
O12 In1 C25 105.4(2) . . ?
O14 In1 C25 147.5(2) . . ?
O6 In1 C54 116.9(2) . . ?
O2 In1 C54 86.6(2) . . ?
O13 In1 C54 115.7(2) . . ?
O11 In1 C54 28.9(2) . . ?
O1 In1 C54 143.0(2) . . ?
O12 In1 C54 28.5(2) . . ?
O14 In1 C54 79.6(2) . . ?
C25 In1 C54 115.7(2) . . ?
O6 In1 C60 87.8(2) . . ?
O2 In1 C60 125.0(2) . . ?
O13 In1 C60 29.1(2) . . ?
O11 In1 C60 114.8(2) . . ?
O1 In1 C60 108.6(2) . . ?
O12 In1 C60 81.7(2) . . ?
O14 In1 C60 27.9(2) . . ?
C25 In1 C60 119.8(3) . . ?
C54 In1 C60 98.4(2) . . ?
C24 C19 C20 118.5(8) . . ?
C24 C19 C5 120.9(7) . 1_665 ?
C20 C19 C5 120.6(7) . 1_665 ?
C10 C11 C12 120.1(7) . . ?
C13 C14 C15 120.6(8) . . ?
C16 C15 C14 119.1(7) . . ?
C3 C2 C1 119.4(7) . . ?
O1 C25 O2 119.1(7) . . ?
O1 C25 C10 122.8(7) . . ?
O2 C25 C10 118.1(7) . . ?
O1 C25 In1 64.0(4) . . ?
O2 C25 In1 55.2(4) . . ?
C10 C25 In1 173.2(5) . . ?
C8 C9 C10 119.4(7) . . ?
C55 N1 C59 117.8(7) . . ?
C5 C4 C3 122.6(7) . . ?
C5 C6 C1 120.8(7) . . ?
C20 C21 C22 120.4(8) . . ?
C21 C22 C23 119.7(7) . . ?
C21 C22 C27 121.0(7) . . ?
C23 C22 C27 119.2(7) . . ?
C6 C1 C2 119.8(7) . . ?
C6 C1 C7 120.9(7) . . ?
C2 C1 C7 119.3(7) . . ?
C24 C23 C22 119.3(7) . . ?
C11 C10 C9 119.7(7) . . ?
C11 C10 C25 121.3(7) . . ?
C9 C10 C25 119.0(7) . . ?
C14 C13 C18 119.6(7) . . ?
C14 C13 C3 120.6(7) . . ?
C18 C13 C3 119.7(7) . . ?
C17 C16 C15 119.8(7) . . ?
C17 C16 C26 120.8(7) . . ?
C15 C16 C26 119.4(7) . . ?
C7 C12 C11 120.9(7) . . ?
C4 C3 C2 118.7(7) . . ?
C4 C3 C13 119.7(7) . . ?
C2 C3 C13 121.4(7) . . ?
C6 C5 C4 118.6(8) . . ?
C6 C5 C19 120.6(7) . 1_445 ?
C4 C5 C19 120.8(7) . 1_445 ?
O3 C26 O4 119.5(7) . . ?
O3 C26 C16 119.3(7) . . ?
O4 C26 C16 121.2(7) . . ?
O3 C26 In2 64.0(4) . . ?
O4 C26 In2 55.5(4) . . ?
C16 C26 In2 176.1(6) . . ?
C12 C7 C8 118.7(7) . . ?
C12 C7 C1 122.2(7) . . ?
C8 C7 C1 119.1(7) . . ?
C21 C20 C19 120.5(7) . . ?
C23 C24 C19 121.5(7) . . ?
C55 C56 C57 118.0(8) . . ?
C58 C57 C56 119.2(7) . . ?
C58 C57 C60 121.6(7) . . ?
C56 C57 C60 119.2(8) . . ?
C9 C8 C7 121.1(7) . . ?
C16 C17 C18 121.1(8) . . ?
C17 C18 C13 119.8(7) . . ?
N1 C55 C56 123.3(8) . . ?
O14 C60 O13 120.3(7) . . ?
O14 C60 C57 120.3(7) . . ?
O13 C60 C57 119.3(7) . . ?
O14 C60 In1 65.6(4) . . ?
O13 C60 In1 54.8(4) . . ?
C57 C60 In1 173.5(6) . . ?
N1 C59 C58 122.9(8) . . ?
C59 C58 C57 118.8(7) . . ?
C25 O1 In1 88.0(4) . . ?
C26 O4 In2 96.0(5) . . ?
C26 O3 In2 87.3(5) . . ?
C25 O2 In1 95.5(4) . . ?
C60 O14 In1 86.6(5) . . ?
C60 O13 In1 96.0(5) . . ?
C53 O10 In2 83.5(5) . . ?
C52 O8 In2 89.5(4) . . ?
C27 O6 In1 106.2(5) . . ?
C54 O12 In1 87.0(5) . . ?
C54 O11 In1 94.9(5) . . ?
C53 O9 In2 100.3(5) . . ?
C66 O15 In2 108.6(5) . . ?
C52 O7 In2 93.1(5) . . ?
C36 C37 C38 119.6(7) . . ?
C36 C37 C52 119.6(7) . . ?
C38 C37 C52 120.7(7) . . ?
O8 C52 O7 118.8(7) . . ?
O8 C52 C37 122.3(7) . . ?
O7 C52 C37 118.9(7) . . ?
O8 C52 In2 61.6(4) . . ?
O7 C52 In2 57.4(4) . . ?
C37 C52 In2 175.9(5) . . ?
C39 C38 C37 120.5(7) . . ?
C38 C39 C34 120.3(7) . . ?
C33 C28 C29 118.2(7) . . ?
C33 C28 C34 121.5(7) . . ?
C29 C28 C34 120.2(7) . . ?
C36 C35 C34 120.3(7) . . ?
C39 C34 C35 118.8(7) . . ?
C39 C34 C28 121.1(7) . . ?
C35 C34 C28 120.1(7) . . ?
C32 C31 C30 120.7(7) . . ?
C47 C46 C51 119.0(7) . . ?
C47 C46 C32 123.3(7) . 1_554 ?
C51 C46 C32 117.7(7) . 1_554 ?
C33 C32 C31 118.5(7) . . ?
C33 C32 C46 121.3(7) . 1_556 ?
C31 C32 C46 119.9(7) . 1_556 ?
C29 C30 C31 118.5(7) . . ?
C29 C30 C40 120.4(7) . 1_665 ?
C31 C30 C40 121.0(7) . 1_665 ?
C28 C29 C30 121.6(7) . . ?
C50 C51 C46 120.6(7) . . ?
C28 C33 C32 122.5(7) . . ?
C42 C41 C40 122.3(7) . . ?
C41 C40 C45 117.8(7) . . ?
C41 C40 C30 121.4(7) . 1_445 ?
C45 C40 C30 120.8(7) . 1_445 ?
C50 C49 C48 120.5(7) . . ?
C50 C49 C54 119.2(7) . . ?
C48 C49 C54 120.3(7) . . ?
O12 C54 O11 120.7(7) . . ?
O12 C54 C49 120.9(7) . . ?
O11 C54 C49 118.4(7) . . ?
O12 C54 In1 64.5(4) . . ?
O11 C54 In1 56.2(4) . . ?
C49 C54 In1 174.6(6) . . ?
O52 C27 O6 121.6(7) . . ?
O52 C27 C22 121.1(7) . . ?
O6 C27 C22 117.4(7) . . ?
C44 C45 C40 120.9(8) . . ?
C41 C42 C43 119.5(7) . . ?
C43 C44 C45 119.2(7) . . ?
C49 C50 C51 119.2(8) . . ?
C35 C36 C37 120.2(7) . . ?
C46 C47 C48 121.4(8) . . ?
C47 C48 C49 119.1(7) . . ?
O16 C66 O15 124.0(8) . . ?
O16 C66 C63 119.8(7) . . ?
O15 C66 C63 116.2(7) . . ?
C65 C64 C63 119.0(8) . . ?
C63 C62 C61 118.7(8) . . ?
C42 C43 C44 120.3(7) . . ?
C42 C43 C53 119.1(7) . . ?
C44 C43 C53 120.6(7) . . ?
C62 C63 C64 117.5(7) . . ?
C62 C63 C66 121.2(8) . . ?
C64 C63 C66 121.3(8) . . ?
C61 N2 C65 117.4(8) . . ?
N2 C65 C64 123.4(8) . . ?
O9 C53 O10 120.2(8) . . ?
O9 C53 C43 118.8(7) . . ?
O10 C53 C43 120.9(7) . . ?
O9 C53 In2 52.2(4) . . ?
O10 C53 In2 68.1(4) . . ?
C43 C53 In2 170.5(6) . . ?
N2 C61 C62 123.9(8) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         4.269
_refine_diff_density_min         -2.051
_refine_diff_density_rms         0.190
####################################################################### 
# 
# 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_BTB_NMF
_database_code_depnum_ccdc_archive 'CCDC 1886113'
loop_
_audit_author_name
_audit_author_address
'Qipeng Li'
;Zhaotong University
China
;
_audit_update_record             
;
2018-12-19 deposited with the CCDC.	2019-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H25 In N2 O8'
_chemical_formula_weight         668.35

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   8.57760(10)
_cell_length_b                   26.9064(5)
_cell_length_c                   15.5158(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.2330(10)
_cell_angle_gamma                90.00
_cell_volume                     3580.10(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8942
_cell_measurement_theta_min      2.8620
_cell_measurement_theta_max      73.0630

_exptl_crystal_description       bulk
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    5.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7653
_exptl_absorpt_correction_T_max  0.8488
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13865
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         65.00
_reflns_number_total             6079
_reflns_number_gt                5556
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0689P)²+0.4555P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6079
_refine_ls_number_parameters     381
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
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 -0.036 0.250 0.380 553.0 106.5
2 -0.077 0.750 0.449 553.1 106.6
_platon_squeeze_details          
;
;

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 0.21914(2) 0.127520(6) 0.940172(11) 0.01842(10) Uani 1 1 d . . .
O1 O 0.1315(2) 0.08245(7) 0.84127(12) 0.0223(4) Uani 1 1 d . . .
C6 C -0.2977(3) 0.01312(11) 0.43689(16) 0.0177(6) Uani 1 1 d . . .
H6 H -0.2681 0.0462 0.4234 0.021 Uiso 1 1 calc R . .
O2 O 0.1878(3) 0.14247(8) 0.74778(13) 0.0290(5) Uani 1 1 d . . .
C4 C -0.4366(3) -0.06200(10) 0.39930(17) 0.0184(5) Uani 1 1 d . . .
H4 H -0.5007 -0.0803 0.3600 0.022 Uiso 1 1 calc R . .
C7 C -0.1512(3) 0.02088(10) 0.57838(17) 0.0178(5) Uani 1 1 d . . .
C19 C -0.4491(3) 0.00923(11) 0.29710(17) 0.0190(6) Uani 1 1 d . . .
C9 C 0.0207(3) 0.08976(10) 0.61446(17) 0.0191(6) Uani 1 1 d . . .
H9 H 0.0754 0.1186 0.5970 0.023 Uiso 1 1 calc R . .
C25 C 0.1246(3) 0.10258(11) 0.76546(18) 0.0204(6) Uani 1 1 d . . .
C10 C 0.0305(3) 0.07430(10) 0.70034(17) 0.0191(6) Uani 1 1 d . . .
C2 C -0.2923(3) -0.05684(10) 0.53306(16) 0.0184(6) Uani 1 1 d . . .
H2 H -0.2556 -0.0721 0.5849 0.022 Uiso 1 1 calc R . .
C8 C -0.0676(3) 0.06345(10) 0.55470(17) 0.0190(6) Uani 1 1 d . . .
H8 H -0.0720 0.0743 0.4965 0.023 Uiso 1 1 calc R . .
C5 C -0.3910(3) -0.01372(10) 0.37827(17) 0.0188(6) Uani 1 1 d . . .
C1 C -0.2472(3) -0.00799(10) 0.51513(17) 0.0182(5) Uani 1 1 d . . .
C24 C -0.4815(3) 0.05989(11) 0.29273(17) 0.0207(6) Uani 1 1 d . . .
H24 H -0.4597 0.0803 0.3414 0.025 Uiso 1 1 calc R . .
C11 C -0.0519(3) 0.03219(11) 0.72395(18) 0.0235(6) Uani 1 1 d . . .
H11 H -0.0461 0.0211 0.7821 0.028 Uiso 1 1 calc R . .
C20 C -0.4782(3) -0.02048(11) 0.22341(17) 0.0210(6) Uani 1 1 d . . .
H20 H -0.4538 -0.0549 0.2248 0.025 Uiso 1 1 calc R . .
C12 C -0.1424(3) 0.00602(11) 0.66462(18) 0.0242(6) Uani 1 1 d . . .
H12 H -0.1990 -0.0223 0.6827 0.029 Uiso 1 1 calc R . .
C3 C -0.3894(3) -0.08373(10) 0.47699(17) 0.0178(5) Uani 1 1 d . . .
C21 C -0.5425(3) 0.00054(11) 0.14900(17) 0.0226(6) Uani 1 1 d . . .
H21 H -0.5622 -0.0196 0.0997 0.027 Uiso 1 1 calc R . .
C13 C -0.4453(4) -0.13391(11) 0.50071(19) 0.0225(6) Uani 1 1 d . . .
O3 O -0.5209(3) -0.31158(8) 0.59708(17) 0.0394(6) Uani 1 1 d . . .
O4 O -0.7414(3) -0.29359(8) 0.53098(17) 0.0386(5) Uani 1 1 d . . .
C23 C -0.5450(3) 0.08090(11) 0.21847(18) 0.0219(6) Uani 1 1 d . . .
H23 H -0.5661 0.1155 0.2164 0.026 Uiso 1 1 calc R . .
C18 C -0.5926(4) -0.14963(12) 0.4740(2) 0.0287(7) Uani 1 1 d . . .
H18 H -0.6575 -0.1278 0.4411 0.034 Uiso 1 1 calc R . .
C15 C -0.4063(4) -0.21302(11) 0.5719(2) 0.0294(7) Uani 1 1 d . . .
H15 H -0.3426 -0.2345 0.6062 0.035 Uiso 1 1 calc R . .
C14 C -0.3527(4) -0.16629(11) 0.55116(19) 0.0275(6) Uani 1 1 d . . .
H14 H -0.2525 -0.1559 0.5712 0.033 Uiso 1 1 calc R . .
C22 C -0.5781(3) 0.05096(11) 0.14619(18) 0.0231(6) Uani 1 1 d . . .
C27 C -0.6479(3) 0.07441(11) 0.06751(18) 0.0247(6) Uani 1 1 d . . .
C16 C -0.5520(4) -0.22905(11) 0.5432(2) 0.0281(7) Uani 1 1 d . . .
C26 C -0.6063(4) -0.28076(11) 0.5592(2) 0.0326(7) Uani 1 1 d . . .
C17 C -0.6471(4) -0.19680(12) 0.4946(2) 0.0320(7) Uani 1 1 d . . .
H17 H -0.7482 -0.2070 0.4758 0.038 Uiso 1 1 calc R . .
O7 O 0.4515(3) 0.13128(7) 0.88684(14) 0.0262(5) Uani 1 1 d U . .
O6 O -0.6662(3) 0.12138(8) 0.06674(13) 0.0276(5) Uani 1 1 d . . .
O8 O 0.0150(2) 0.10175(8) 1.01526(13) 0.0277(5) Uani 1 1 d . . .
O5 O -0.6893(3) 0.04898(8) 0.00280(12) 0.0277(5) Uani 1 1 d . . .
N2 N -0.1602(3) 0.04292(10) 1.05010(18) 0.0346(6) Uani 1 1 d . . .
H2A H -0.2182 0.0178 1.0323 0.042 Uiso 1 1 calc R . .
C30 C -0.0682(4) 0.06549(12) 0.9958(2) 0.0304(7) Uani 1 1 d . . .
H30 H -0.0653 0.0534 0.9384 0.036 Uiso 1 1 calc R . .
N1 N 0.6981(4) 0.15809(13) 0.8919(3) 0.0526(9) Uani 1 1 d . . .
H1 H 0.7731 0.1728 0.9219 0.063 Uiso 1 1 calc R . .
C31 C -0.1667(5) 0.05906(17) 1.1385(2) 0.0493(10) Uani 1 1 d . . .
H31A H -0.0615 0.0675 1.1596 0.074 Uiso 1 1 calc R . .
H31B H -0.2091 0.0323 1.1738 0.074 Uiso 1 1 calc R . .
H31C H -0.2339 0.0884 1.1422 0.074 Uiso 1 1 calc R . .
C28 C 0.5626(4) 0.15164(13) 0.9272(2) 0.0384(8) Uani 1 1 d U . .
H28 H 0.5479 0.1626 0.9846 0.046 Uiso 1 1 calc R . .
C29 C 0.7288(5) 0.14145(19) 0.8037(3) 0.0648(13) Uani 1 1 d . . .
H29A H 0.7135 0.1054 0.7998 0.097 Uiso 1 1 calc R . .
H29B H 0.8365 0.1496 0.7893 0.097 Uiso 1 1 calc R . .
H29C H 0.6570 0.1582 0.7633 0.097 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 2.0834(19) . ?
In1 O7 2.177(2) . ?
In1 O4 2.177(2) 2_456 ?
In1 O6 2.183(2) 1_656 ?
In1 O8 2.234(2) . ?
In1 O3 2.423(2) 2_456 ?
In1 O5 2.448(2) 1_656 ?
In1 C26 2.651(3) 2_456 ?
In1 C27 2.674(3) 1_656 ?
O1 C25 1.295(3) . ?
C6 C5 1.400(4) . ?
C6 C1 1.400(4) . ?
C6 H6 0.9500 . ?
O2 C25 1.236(4) . ?
C4 C3 1.392(4) . ?
C4 C5 1.397(4) . ?
C4 H4 0.9500 . ?
C7 C12 1.397(4) . ?
C7 C8 1.404(4) . ?
C7 C1 1.487(4) . ?
C19 C24 1.393(4) . ?
C19 C20 1.413(4) . ?
C19 C5 1.479(4) . ?
C9 C8 1.380(4) . ?
C9 C10 1.397(4) . ?
C9 H9 0.9500 . ?
C25 C10 1.489(4) . ?
C10 C11 1.389(4) . ?
C2 C3 1.394(4) . ?
C2 C1 1.400(4) . ?
C2 H2 0.9500 . ?
C8 H8 0.9500 . ?
C24 C23 1.384(4) . ?
C24 H24 0.9500 . ?
C11 C12 1.383(4) . ?
C11 H11 0.9500 . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C12 H12 0.9500 . ?
C3 C13 1.482(4) . ?
C21 C22 1.391(4) . ?
C21 H21 0.9500 . ?
C13 C18 1.388(4) . ?
C13 C14 1.406(4) . ?
O3 C26 1.246(4) . ?
O3 In1 2.423(2) 2_446 ?
O4 C26 1.277(4) . ?
O4 In1 2.177(2) 2_446 ?
C23 C22 1.405(4) . ?
C23 H23 0.9500 . ?
C18 C17 1.392(4) . ?
C18 H18 0.9500 . ?
C15 C14 1.379(4) . ?
C15 C16 1.387(5) . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?
C22 C27 1.488(4) . ?
C27 O5 1.260(4) . ?
C27 O6 1.274(4) . ?
C27 In1 2.674(3) 1_454 ?
C16 C17 1.400(5) . ?
C16 C26 1.490(4) . ?
C26 In1 2.651(3) 2_446 ?
C17 H17 0.9500 . ?
O7 C28 1.255(4) . ?
O6 In1 2.183(2) 1_454 ?
O8 C30 1.242(4) . ?
O5 In1 2.448(2) 1_454 ?
N2 C30 1.315(4) . ?
N2 C31 1.441(5) . ?
N2 H2A 0.8800 . ?
C30 H30 0.9500 . ?
N1 C28 1.307(5) . ?
N1 C29 1.469(6) . ?
N1 H1 0.8800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
O1 In1 O7 93.77(8) . . ?
O1 In1 O4 138.38(9) . 2_456 ?
O7 In1 O4 87.47(8) . 2_456 ?
O1 In1 O6 140.07(8) . 1_656 ?
O7 In1 O6 86.98(9) . 1_656 ?
O4 In1 O6 81.55(9) 2_456 1_656 ?
O1 In1 O8 85.94(8) . . ?
O7 In1 O8 161.25(8) . . ?
O4 In1 O8 105.16(9) 2_456 . ?
O6 In1 O8 81.39(8) 1_656 . ?
O1 In1 O3 88.72(8) . 2_456 ?
O7 In1 O3 121.44(8) . 2_456 ?
O4 In1 O3 56.46(9) 2_456 2_456 ?
O6 In1 O3 124.47(8) 1_656 2_456 ?
O8 In1 O3 77.31(8) . 2_456 ?
O1 In1 O5 84.12(7) . 1_656 ?
O7 In1 O5 84.41(7) . 1_656 ?
O4 In1 O5 137.23(8) 2_456 1_656 ?
O6 In1 O5 56.18(7) 1_656 1_656 ?
O8 In1 O5 76.90(8) . 1_656 ?
O3 In1 O5 153.64(8) 2_456 1_656 ?
O1 In1 C26 114.75(10) . 2_456 ?
O7 In1 C26 107.19(9) . 2_456 ?
O4 In1 C26 28.59(10) 2_456 2_456 ?
O6 In1 C26 102.97(10) 1_656 2_456 ?
O8 In1 C26 89.80(9) . 2_456 ?
O3 In1 C26 27.96(10) 2_456 2_456 ?
O5 In1 C26 156.36(8) 1_656 2_456 ?
O1 In1 C27 112.00(9) . 1_656 ?
O7 In1 C27 85.77(8) . 1_656 ?
O4 In1 C27 109.57(10) 2_456 1_656 ?
O6 In1 C27 28.15(9) 1_656 1_656 ?
O8 In1 C27 77.03(9) . 1_656 ?
O3 In1 C27 145.48(9) 2_456 1_656 ?
O5 In1 C27 28.04(8) 1_656 1_656 ?
C26 In1 C27 130.14(10) 2_456 1_656 ?
C25 O1 In1 115.74(18) . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C3 C4 C5 121.0(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C12 C7 C8 117.8(2) . . ?
C12 C7 C1 120.0(2) . . ?
C8 C7 C1 122.1(2) . . ?
C24 C19 C20 118.9(3) . . ?
C24 C19 C5 120.9(2) . . ?
C20 C19 C5 120.2(3) . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
O2 C25 O1 123.6(3) . . ?
O2 C25 C10 121.8(2) . . ?
O1 C25 C10 114.6(2) . . ?
C11 C10 C9 118.3(3) . . ?
C11 C10 C25 120.6(2) . . ?
C9 C10 C25 121.0(3) . . ?
C3 C2 C1 121.8(2) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C9 C8 C7 121.2(2) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 C19 119.8(2) . . ?
C6 C5 C19 121.0(2) . . ?
C2 C1 C6 118.1(2) . . ?
C2 C1 C7 120.7(2) . . ?
C6 C1 C7 121.1(3) . . ?
C23 C24 C19 121.0(3) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C12 C11 C10 121.4(3) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C11 C12 C7 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 C13 120.6(2) . . ?
C2 C3 C13 120.7(2) . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C18 C13 C14 118.5(3) . . ?
C18 C13 C3 120.1(3) . . ?
C14 C13 C3 121.4(3) . . ?
C26 O3 In1 86.3(2) . 2_446 ?
C26 O4 In1 96.8(2) . 2_446 ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C13 C18 C17 121.2(3) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 C27 121.6(3) . . ?
C23 C22 C27 118.8(3) . . ?
O5 C27 O6 119.9(3) . . ?
O5 C27 C22 121.7(3) . . ?
O6 C27 C22 118.4(3) . . ?
O5 C27 In1 65.97(15) . 1_454 ?
O6 C27 In1 53.99(15) . 1_454 ?
C22 C27 In1 172.0(2) . 1_454 ?
C15 C16 C17 119.4(3) . . ?
C15 C16 C26 121.3(3) . . ?
C17 C16 C26 119.2(3) . . ?
O3 C26 O4 120.1(3) . . ?
O3 C26 C16 121.2(3) . . ?
O4 C26 C16 118.7(3) . . ?
O3 C26 In1 65.77(17) . 2_446 ?
O4 C26 In1 54.63(15) . 2_446 ?
C16 C26 In1 170.2(2) . 2_446 ?
C18 C17 C16 119.6(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C28 O7 In1 121.5(2) . . ?
C27 O6 In1 97.86(18) . 1_454 ?
C30 O8 In1 124.7(2) . . ?
C27 O5 In1 85.99(17) . 1_454 ?
C30 N2 C31 120.4(3) . . ?
C30 N2 H2A 119.8 . . ?
C31 N2 H2A 119.8 . . ?
O8 C30 N2 123.8(3) . . ?
O8 C30 H30 118.1 . . ?
N2 C30 H30 118.1 . . ?
C28 N1 C29 121.9(4) . . ?
C28 N1 H1 119.1 . . ?
C29 N1 H1 119.1 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O7 C28 N1 121.5(4) . . ?
O7 C28 H28 119.3 . . ?
N1 C28 H28 119.3 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        65.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.087
