# 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_complex_2
_database_code_depnum_ccdc_archive 'CCDC 1863820'
loop_
_audit_author_name
_audit_author_address
'Huiyan Liu'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2018-08-24 deposited with the CCDC.	2019-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H14 In2 N2 O18, 2(C2 H8 N) [+ solvent]'
_chemical_formula_sum            'C38 H30 In2 N4 O18 [+ solvent]'
_chemical_formula_weight         1060.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   9.957(2)
_cell_length_b                   24.444(2)
_cell_length_c                   35.537(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.337(3)
_cell_angle_gamma                90
_cell_volume                     8649(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    4563
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      18.77

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.814
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.572
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48622
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.011
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19754
_reflns_number_gt                16639
_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       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.05P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19754
_refine_ls_number_parameters     563
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1055
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0366(3) 0.25359(13) 0.36709(8) 0.0434(6) Uani 1 1 d . . . . .
C2 C 1.0560(3) 0.24920(12) 0.40579(8) 0.0423(6) Uani 1 1 d . . . . .
H2 H 1.079518 0.215736 0.416381 0.051 Uiso 1 1 calc R U . . .
C3 C 1.0399(3) 0.29537(12) 0.42879(6) 0.0420(6) Uani 1 1 d D . . . .
C4 C 1.0051(3) 0.34480(12) 0.41212(8) 0.0433(6) Uani 1 1 d . . . . .
H4 H 0.994167 0.375686 0.427075 0.052 Uiso 1 1 calc R U . . .
C5 C 0.9863(3) 0.34885(12) 0.37343(8) 0.0431(6) Uani 1 1 d . . . . .
C6 C 1.0024(3) 0.30273(12) 0.35138(8) 0.0429(6) Uani 1 1 d . . . . .
H6 H 0.989910 0.305195 0.325481 0.051 Uiso 1 1 calc R U . . .
C7 C 0.9480(3) 0.39942(12) 0.35404(8) 0.0425(6) Uani 1 1 d . . . . .
C8 C 1.0093(3) 0.50034(13) 0.35536(8) 0.0463(6) Uani 1 1 d . . . . .
C9 C 1.0006(3) 0.54101(12) 0.38218(8) 0.0441(6) Uani 1 1 d . . . . .
H9 H 1.010169 0.532457 0.407553 0.053 Uiso 1 1 calc R U . . .
C10 C 0.9772(3) 0.59548(12) 0.37103(8) 0.0422(6) Uani 1 1 d . . . . .
C11 C 0.9561(3) 0.60671(12) 0.33297(8) 0.0420(6) Uani 1 1 d . . . . .
H11 H 0.930623 0.641677 0.325476 0.050 Uiso 1 1 calc R U . . .
C12 C 0.9729(3) 0.56613(13) 0.30638(8) 0.0449(6) Uani 1 1 d . . . . .
C13 C 1.0020(3) 0.51314(12) 0.31743(8) 0.0433(6) Uani 1 1 d . . . . .
H13 H 1.016643 0.486188 0.299441 0.052 Uiso 1 1 calc R U . . .
C14 C 1.0290(3) 0.20280(11) 0.34373(7) 0.0367(5) Uani 1 1 d . . . . .
C15 C 1.0488(3) 0.29446(11) 0.47100(6) 0.0419(6) Uani 1 1 d D . . . .
C16 C 0.9587(3) 0.63910(12) 0.39935(8) 0.0406(6) Uani 1 1 d . . . . .
C17 C 0.9708(3) 0.57886(12) 0.26458(7) 0.0408(6) Uani 1 1 d . . . . .
C18 C 0.6662(3) 0.23532(12) 0.56174(8) 0.0424(6) Uani 1 1 d . . . . .
C19 C 0.5405(3) 0.25639(12) 0.55238(8) 0.0425(6) Uani 1 1 d . . . . .
H19 H 0.533964 0.290359 0.540724 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4246(3) 0.22686(12) 0.56038(8) 0.0434(6) Uani 1 1 d . . . . .
C21 C 0.4346(3) 0.17618(12) 0.57781(8) 0.0435(6) Uani 1 1 d . . . . .
H21 H 0.357266 0.156386 0.583220 0.052 Uiso 1 1 calc R U . . .
C22 C 0.5597(3) 0.15501(12) 0.58718(8) 0.0426(6) Uani 1 1 d . . . . .
C23 C 0.6748(3) 0.18494(12) 0.57891(8) 0.0439(6) Uani 1 1 d . . . . .
H23 H 0.758707 0.170702 0.585073 0.053 Uiso 1 1 calc R U . . .
C24 C 0.5706(3) 0.10307(12) 0.60844(8) 0.0440(6) Uani 1 1 d . . . . .
C25 C 0.4547(3) 0.02042(12) 0.64470(8) 0.0432(6) Uani 1 1 d . . . . .
C26 C 0.3322(3) -0.00295(12) 0.65455(8) 0.0427(6) Uani 1 1 d . . . . .
H26 H 0.252384 0.015564 0.649629 0.051 Uiso 1 1 calc R U . . .
C27 C 0.3295(3) -0.05417(12) 0.67179(8) 0.0424(6) Uani 1 1 d . . . . .
C28 C 0.4483(3) -0.08114(12) 0.67971(8) 0.0425(6) Uani 1 1 d . . . . .
H28 H 0.446318 -0.115222 0.691333 0.051 Uiso 1 1 calc R U . . .
C29 C 0.5713(3) -0.05740(12) 0.67033(8) 0.0426(6) Uani 1 1 d . . . . .
C30 C 0.5741(3) -0.00690(12) 0.65273(8) 0.0435(6) Uani 1 1 d . . . . .
H30 H 0.655835 0.008795 0.646253 0.052 Uiso 1 1 calc R U . . .
C31 C 0.7933(3) 0.26280(12) 0.55446(8) 0.0426(6) Uani 1 1 d . . . . .
C32 C 0.2888(3) 0.25161(12) 0.55298(8) 0.0411(6) Uani 1 1 d . . . . .
C33 C 0.1882(3) -0.07056(12) 0.68165(8) 0.0439(6) Uani 1 1 d . . . . .
C34 C 0.7085(3) -0.07777(12) 0.67625(8) 0.0426(6) Uani 1 1 d . . . . .
C35 C 0.3523(3) 0.76783(14) 0.68666(9) 0.0517(7) Uani 1 1 d . . . . .
H35A H 0.331974 0.756157 0.711783 0.078 Uiso 1 1 calc R U . . .
H35B H 0.305337 0.745061 0.668937 0.078 Uiso 1 1 calc R U . . .
H35C H 0.324605 0.805161 0.683389 0.078 Uiso 1 1 calc R U . . .
C36 C 0.5817(3) 0.76243(13) 0.71526(9) 0.0506(7) Uani 1 1 d . . . . .
H36A H 0.523795 0.761682 0.736752 0.076 Uiso 1 1 calc R U . . .
H36B H 0.637071 0.794558 0.716266 0.076 Uiso 1 1 calc R U . . .
H36C H 0.637630 0.730439 0.715331 0.076 Uiso 1 1 calc R U . . .
C37 C 0.3182(3) 0.06697(14) 0.75021(8) 0.0506(7) Uani 1 1 d . . . . .
H37A H 0.367624 0.100422 0.747391 0.076 Uiso 1 1 calc R U . . .
H37B H 0.243791 0.072903 0.766781 0.076 Uiso 1 1 calc R U . . .
H37C H 0.285340 0.055243 0.726071 0.076 Uiso 1 1 calc R U . . .
C38 C 0.5515(3) 0.03206(13) 0.75835(8) 0.0473(7) Uani 1 1 d . . . . .
H38A H 0.561551 0.049910 0.734466 0.071 Uiso 1 1 calc R U . . .
H38B H 0.595422 -0.002884 0.757701 0.071 Uiso 1 1 calc R U . . .
H38C H 0.591218 0.054222 0.777736 0.071 Uiso 1 1 calc R U . . .
In1 In 1.04207(2) 0.11068(2) 0.30557(2) 0.03130(5) Uani 1 1 d . . . . .
In2 In 1.04598(2) 0.29054(2) 0.54390(2) 0.03117(5) Uani 1 1 d . . . . .
N1 N 1.0388(3) 0.44414(10) 0.36722(7) 0.0446(5) Uani 1 1 d . . . . .
H1 H 1.106756 0.437106 0.381452 0.054 Uiso 1 1 calc R U . . .
N2 N 0.4582(2) 0.07435(10) 0.62648(7) 0.0432(5) Uani 1 1 d . . . . .
H2A H 0.383191 0.091782 0.626342 0.052 Uiso 1 1 calc R U . . .
N3 N 0.4990(3) 0.76339(12) 0.68028(7) 0.0524(6) Uani 1 1 d . . . . .
H3A H 0.525094 0.791540 0.666218 0.063 Uiso 1 1 calc R U . . .
H3B H 0.515033 0.732947 0.667315 0.063 Uiso 1 1 calc R U . . .
N4 N 0.4074(3) 0.02427(11) 0.76624(7) 0.0477(6) Uani 1 1 d . . . . .
H4A H 0.396194 0.023423 0.791062 0.057 Uiso 1 1 calc R U . . .
H4B H 0.382112 -0.008092 0.757164 0.057 Uiso 1 1 calc R U . . .
O1 O 1.0329(2) 0.20347(8) 0.30902(6) 0.0433(4) Uani 1 1 d . . . . .
O2 O 1.0503(2) 0.15665(8) 0.35941(5) 0.0408(4) Uani 1 1 d . . . . .
O3 O 1.0426(2) 0.24867(8) 0.48745(5) 0.0426(4) Uani 1 1 d . . . . .
O4 O 1.0540(2) 0.33646(8) 0.49037(5) 0.0427(4) Uani 1 1 d . . . . .
O5 O 0.8543(2) 0.40323(9) 0.33149(6) 0.0478(5) Uani 1 1 d . . . . .
O6 O 0.9567(2) 0.62532(8) 0.43381(5) 0.0410(4) Uani 1 1 d . . . . .
O7 O 0.9626(2) 0.68818(8) 0.39132(5) 0.0406(4) Uani 1 1 d . . . . .
O8 O 0.9591(2) 0.62851(8) 0.25468(5) 0.0426(4) Uani 1 1 d . . . . .
O9 O 0.9700(2) 0.53992(8) 0.24249(5) 0.0436(4) Uani 1 1 d . . . . .
O10 O 0.8515(2) 0.25371(9) 0.52462(6) 0.0491(5) Uani 1 1 d . . . . .
O11 O 0.8584(2) 0.29140(9) 0.57818(6) 0.0483(5) Uani 1 1 d . . . . .
O12 O 0.2924(2) 0.29658(8) 0.53511(6) 0.0422(4) Uani 1 1 d . . . . .
O13 O 0.1907(2) 0.22527(8) 0.56323(5) 0.0407(4) Uani 1 1 d . . . . .
O14 O 0.6879(2) 0.08534(9) 0.61344(6) 0.0541(5) Uani 1 1 d . . . . .
O15 O 0.1017(2) -0.04115(8) 0.67398(5) 0.0434(4) Uani 1 1 d . . . . .
O16 O 0.1573(2) -0.11384(8) 0.69608(5) 0.0401(4) Uani 1 1 d . . . . .
O17 O 0.70196(19) -0.12015(8) 0.69636(6) 0.0408(4) Uani 1 1 d . . . . .
O18 O 0.8067(2) -0.05619(8) 0.66093(5) 0.0434(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
C1 C6 1.367(4) . ?
C1 C2 1.392(4) . ?
C1 C14 1.495(4) . ?
C2 C3 1.403(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(4) . ?
C3 C15 1.5025(10) . ?
C4 C5 1.390(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(4) . ?
C5 C7 1.465(4) . ?
C6 H6 0.9300 . ?
C7 O5 1.229(4) . ?
C7 N1 1.492(4) . ?
C8 C9 1.380(4) . ?
C8 C13 1.385(4) . ?
C8 N1 1.466(4) . ?
C9 C10 1.408(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.395(4) . ?
C10 C16 1.478(4) . ?
C11 C12 1.381(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(4) . ?
C12 C17 1.518(4) . ?
C13 H13 0.9300 . ?
C14 O1 1.235(3) . ?
C14 O2 1.275(3) . ?
C14 In1 2.632(3) . ?
C15 O4 1.237(3) . ?
C15 O3 1.264(3) . ?
C15 In2 2.593(2) . ?
C16 O7 1.234(4) . ?
C16 O6 1.270(3) . ?
C16 In2 2.651(3) 3_766 ?
C17 O9 1.234(3) . ?
C17 O8 1.269(3) . ?
C17 In1 2.614(3) 2_755 ?
C18 C23 1.377(4) . ?
C18 C19 1.391(4) . ?
C18 C31 1.457(4) . ?
C19 C20 1.392(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(4) . ?
C20 C32 1.503(4) . ?
C21 C22 1.388(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(4) . ?
C22 C24 1.481(4) . ?
C23 H23 0.9300 . ?
C24 O14 1.257(4) . ?
C24 N2 1.471(4) . ?
C25 C30 1.392(4) . ?
C25 C26 1.394(4) . ?
C25 N2 1.469(4) . ?
C26 C27 1.394(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(4) . ?
C27 C33 1.506(4) . ?
C28 C29 1.398(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.384(4) . ?
C29 C34 1.467(4) . ?
C30 H30 0.9300 . ?
C31 O10 1.232(3) . ?
C31 O11 1.270(4) . ?
C31 In2 2.635(3) . ?
C32 O13 1.227(4) . ?
C32 O12 1.270(4) . ?
C32 In2 2.616(3) 1_455 ?
C33 O15 1.153(3) . ?
C33 O16 1.216(3) . ?
C33 In1 2.538(3) 3_656 ?
C34 O18 1.240(4) . ?
C34 O17 1.261(4) . ?
C34 In1 2.686(3) 3_756 ?
C35 N3 1.484(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 N3 1.487(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N4 1.482(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 N4 1.476(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
In1 O16 1.988(2) 3_656 ?
In1 O8 2.185(2) 2_745 ?
In1 O2 2.220(2) . ?
In1 O1 2.273(2) . ?
In1 O18 2.332(2) 3_756 ?
In1 O15 2.341(2) 3_656 ?
In1 O9 2.433(2) 2_745 ?
In1 O17 2.561(2) 3_756 ?
In2 O6 2.204(2) 3_766 ?
In2 O4 2.2108(18) . ?
In2 O11 2.236(2) . ?
In2 O10 2.239(2) . ?
In2 O3 2.2523(18) . ?
In2 O13 2.2544(19) 1_655 ?
In2 O7 2.3623(18) 3_766 ?
In2 O12 2.479(2) 1_655 ?
N1 H1 0.8600 . ?
N2 H2A 0.8600 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 120.3(3) . . ?
C6 C1 C14 119.4(2) . . ?
C2 C1 C14 119.4(3) . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 C15 116.9(2) . . ?
C2 C3 C15 124.3(3) . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C6 C5 C4 119.2(3) . . ?
C6 C5 C7 116.9(3) . . ?
C4 C5 C7 124.0(3) . . ?
C1 C6 C5 121.0(3) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O5 C7 C5 124.4(3) . . ?
O5 C7 N1 127.2(3) . . ?
C5 C7 N1 108.3(2) . . ?
C9 C8 C13 120.4(3) . . ?
C9 C8 N1 119.3(3) . . ?
C13 C8 N1 120.0(3) . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 C16 120.0(3) . . ?
C9 C10 C16 120.8(3) . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 C17 121.4(3) . . ?
C13 C12 C17 118.1(2) . . ?
C12 C13 C8 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C8 C13 H13 120.1 . . ?
O1 C14 O2 116.3(2) . . ?
O1 C14 C1 122.8(3) . . ?
O2 C14 C1 119.0(2) . . ?
O1 C14 In1 59.65(14) . . ?
O2 C14 In1 57.31(13) . . ?
C1 C14 In1 173.69(19) . . ?
O4 C15 O3 118.7(2) . . ?
O4 C15 C3 123.0(2) . . ?
O3 C15 C3 118.2(2) . . ?
O4 C15 In2 58.36(12) . . ?
O3 C15 In2 60.30(12) . . ?
C3 C15 In2 175.8(2) . . ?
O7 C16 O6 118.8(2) . . ?
O7 C16 C10 122.6(3) . . ?
O6 C16 C10 117.9(3) . . ?
O7 C16 In2 62.99(14) . 3_766 ?
O6 C16 In2 55.82(13) . 3_766 ?
C10 C16 In2 171.3(2) . 3_766 ?
O9 C17 O8 124.1(3) . . ?
O9 C17 C12 117.7(3) . . ?
O8 C17 C12 117.9(2) . . ?
O9 C17 In1 67.83(15) . 2_755 ?
O8 C17 In1 56.42(14) . 2_755 ?
C12 C17 In1 174.13(19) . 2_755 ?
C23 C18 C19 119.4(3) . . ?
C23 C18 C31 116.0(3) . . ?
C19 C18 C31 124.6(3) . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 C32 119.9(3) . . ?
C19 C20 C32 120.1(3) . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 119.5(3) . . ?
C21 C22 C24 120.3(3) . . ?
C23 C22 C24 120.0(3) . . ?
C18 C23 C22 120.9(3) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
O14 C24 N2 118.8(3) . . ?
O14 C24 C22 115.6(3) . . ?
N2 C24 C22 125.3(3) . . ?
C30 C25 C26 120.0(3) . . ?
C30 C25 N2 119.9(3) . . ?
C26 C25 N2 120.1(2) . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 C33 128.7(3) . . ?
C26 C27 C33 111.2(2) . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 C34 110.3(3) . . ?
C28 C29 C34 129.9(3) . . ?
C29 C30 C25 120.1(3) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
O10 C31 O11 115.4(3) . . ?
O10 C31 C18 118.9(3) . . ?
O11 C31 C18 125.2(2) . . ?
O10 C31 In2 57.93(17) . . ?
O11 C31 In2 57.89(15) . . ?
C18 C31 In2 167.1(2) . . ?
O13 C32 O12 128.8(3) . . ?
O13 C32 C20 117.0(3) . . ?
O12 C32 C20 114.1(3) . . ?
O13 C32 In2 59.39(14) . 1_455 ?
O12 C32 In2 69.64(14) . 1_455 ?
C20 C32 In2 176.0(2) . 1_455 ?
O15 C33 O16 116.8(3) . . ?
O15 C33 C27 118.5(3) . . ?
O16 C33 C27 124.7(3) . . ?
O15 C33 In1 66.97(18) . 3_656 ?
O16 C33 In1 49.99(15) . 3_656 ?
C27 C33 In1 172.2(2) . 3_656 ?
O18 C34 O17 129.9(3) . . ?
O18 C34 C29 121.9(3) . . ?
O17 C34 C29 108.0(3) . . ?
O18 C34 In1 60.16(14) . 3_756 ?
O17 C34 In1 70.61(14) . 3_756 ?
C29 C34 In1 174.0(2) . 3_756 ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 H36A 109.5 . . ?
N3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O16 In1 O8 87.93(7) 3_656 2_745 ?
O16 In1 O2 92.14(8) 3_656 . ?
O8 In1 O2 138.04(7) 2_745 . ?
O16 In1 O1 85.55(7) 3_656 . ?
O8 In1 O1 81.59(7) 2_745 . ?
O2 In1 O1 56.62(7) . . ?
O16 In1 O18 132.79(7) 3_656 3_756 ?
O8 In1 O18 127.86(8) 2_745 3_756 ?
O2 In1 O18 80.14(7) . 3_756 ?
O1 In1 O18 124.63(7) . 3_756 ?
O16 In1 O15 54.87(7) 3_656 3_656 ?
O8 In1 O15 116.70(7) 2_745 3_656 ?
O2 In1 O15 96.86(6) . 3_656 ?
O1 In1 O15 133.08(7) . 3_656 ?
O18 In1 O15 79.70(7) 3_756 3_656 ?
O16 In1 O9 87.81(7) 3_656 2_745 ?
O8 In1 O9 56.91(7) 2_745 2_745 ?
O2 In1 O9 165.05(7) . 2_745 ?
O1 In1 O9 138.18(7) . 2_745 ?
O18 In1 O9 88.93(6) 3_756 2_745 ?
O15 In1 O9 70.97(7) 3_656 2_745 ?
O16 In1 C33 27.95(8) 3_656 3_656 ?
O8 In1 C33 104.65(8) 2_745 3_656 ?
O2 In1 C33 94.02(8) . 3_656 ?
O1 In1 C33 109.84(8) . 3_656 ?
O18 In1 C33 105.63(8) 3_756 3_656 ?
O15 In1 C33 26.97(8) 3_656 3_656 ?
O9 In1 C33 79.04(9) 2_745 3_656 ?
O16 In1 O17 171.92(7) 3_656 3_756 ?
O8 In1 O17 87.43(7) 2_745 3_756 ?
O2 In1 O17 86.90(6) . 3_756 ?
O1 In1 O17 87.22(7) . 3_756 ?
O18 In1 O17 54.92(7) 3_756 3_756 ?
O15 In1 O17 133.21(7) 3_656 3_756 ?
O9 In1 O17 95.19(6) 2_745 3_756 ?
C33 In1 O17 160.13(8) 3_656 3_756 ?
O16 In1 C17 86.55(8) 3_656 2_745 ?
O8 In1 C17 28.94(8) 2_745 2_745 ?
O2 In1 C17 166.90(8) . 2_745 ?
O1 In1 C17 110.28(8) . 2_745 ?
O18 In1 C17 110.18(8) 3_756 2_745 ?
O15 In1 C17 93.05(7) 3_656 2_745 ?
O9 In1 C17 28.01(7) 2_745 2_745 ?
C33 In1 C17 90.93(9) 3_656 2_745 ?
O17 In1 C17 92.56(7) 3_756 2_745 ?
O16 In1 C14 85.96(8) 3_656 . ?
O8 In1 C14 109.53(8) 2_745 . ?
O2 In1 C14 28.91(7) . . ?
O1 In1 C14 27.94(8) . . ?
O18 In1 C14 105.03(7) 3_756 . ?
O15 In1 C14 115.41(8) 3_656 . ?
O9 In1 C14 165.32(7) 2_745 . ?
C33 In1 C14 101.01(9) 3_656 . ?
O17 In1 C14 89.35(7) 3_756 . ?
C17 In1 C14 138.04(8) 2_745 . ?
O16 In1 C34 160.20(9) 3_656 3_756 ?
O8 In1 C34 107.16(8) 2_745 3_756 ?
O2 In1 C34 85.12(8) . 3_756 ?
O1 In1 C34 108.86(8) . 3_756 ?
O18 In1 C34 27.46(8) 3_756 3_756 ?
O15 In1 C34 105.92(9) 3_656 3_756 ?
O9 In1 C34 89.87(7) 2_745 3_756 ?
C33 In1 C34 132.57(9) 3_656 3_756 ?
O17 In1 C34 27.67(8) 3_756 3_756 ?
C17 In1 C34 100.40(9) 2_745 3_756 ?
C14 In1 C34 100.41(8) . 3_756 ?
O6 In2 O4 80.56(7) 3_766 . ?
O6 In2 O11 77.50(7) 3_766 . ?
O4 In2 O11 119.89(8) . . ?
O6 In2 O10 118.22(7) 3_766 . ?
O4 In2 O10 88.64(7) . . ?
O11 In2 O10 56.42(8) . . ?
O6 In2 O3 138.07(7) 3_766 . ?
O4 In2 O3 57.63(8) . . ?
O11 In2 O3 118.78(7) . . ?
O10 In2 O3 62.39(7) . . ?
O6 In2 O13 124.05(7) 3_766 1_655 ?
O4 In2 O13 126.54(7) . 1_655 ?
O11 In2 O13 112.04(8) . 1_655 ?
O10 In2 O13 111.03(8) . 1_655 ?
O3 In2 O13 87.47(7) . 1_655 ?
O6 In2 O7 56.20(7) 3_766 3_766 ?
O4 In2 O7 136.76(7) . 3_766 ?
O11 In2 O7 55.38(7) . 3_766 ?
O10 In2 O7 110.52(7) . 3_766 ?
O3 In2 O7 165.41(7) . 3_766 ?
O13 In2 O7 83.43(6) 1_655 3_766 ?
O6 In2 O12 90.21(7) 3_766 1_655 ?
O4 In2 O12 79.67(7) . 1_655 ?
O11 In2 O12 153.96(7) . 1_655 ?
O10 In2 O12 147.13(7) . 1_655 ?
O3 In2 O12 85.66(7) . 1_655 ?
O13 In2 O12 56.59(7) 1_655 1_655 ?
O7 In2 O12 98.70(7) 3_766 1_655 ?
O6 In2 C15 108.95(8) 3_766 . ?
O4 In2 C15 28.44(8) . . ?
O11 In2 C15 123.92(9) . . ?
O10 In2 C15 73.96(8) . . ?
O3 In2 C15 29.18(8) . . ?
O13 In2 C15 108.65(8) 1_655 . ?
O7 In2 C15 165.09(8) 3_766 . ?
O12 In2 C15 81.67(8) 1_655 . ?
O6 In2 C32 107.95(8) 3_766 1_655 ?
O4 In2 C32 104.65(9) . 1_655 ?
O11 In2 C32 135.28(9) . 1_655 ?
O10 In2 C32 133.50(8) . 1_655 ?
O3 In2 C32 87.33(8) . 1_655 ?
O13 In2 C32 27.93(8) 1_655 1_655 ?
O7 In2 C32 89.92(7) 3_766 1_655 ?
O12 In2 C32 28.71(8) 1_655 1_655 ?
C15 In2 C32 96.95(9) . 1_655 ?
O6 In2 C31 100.10(8) 3_766 . ?
O4 In2 C31 107.00(8) . . ?
O11 In2 C31 28.77(8) . . ?
O10 In2 C31 27.78(8) . . ?
O3 In2 C31 90.04(8) . . ?
O13 In2 C31 112.57(8) 1_655 . ?
O7 In2 C31 82.99(8) 3_766 . ?
O12 In2 C31 168.45(8) 1_655 . ?
C15 In2 C31 99.66(9) . . ?
C32 In2 C31 140.48(9) 1_655 . ?
O6 In2 C16 28.48(8) 3_766 3_766 ?
O4 In2 C16 109.03(8) . 3_766 ?
O11 In2 C16 63.96(8) . 3_766 ?
O10 In2 C16 118.33(8) . 3_766 ?
O3 In2 C16 166.44(9) . 3_766 ?
O13 In2 C16 103.97(8) 1_655 3_766 ?
O7 In2 C16 27.74(8) 3_766 3_766 ?
O12 In2 C16 94.54(7) 1_655 3_766 ?
C15 In2 C16 137.43(9) . 3_766 ?
C32 In2 C16 99.36(8) 1_655 3_766 ?
C31 In2 C16 92.15(9) . 3_766 ?
C8 N1 C7 118.5(2) . . ?
C8 N1 H1 120.8 . . ?
C7 N1 H1 120.8 . . ?
C25 N2 C24 129.8(2) . . ?
C25 N2 H2A 115.1 . . ?
C24 N2 H2A 115.1 . . ?
C35 N3 C36 114.5(2) . . ?
C35 N3 H3A 108.6 . . ?
C36 N3 H3A 108.6 . . ?
C35 N3 H3B 108.6 . . ?
C36 N3 H3B 108.6 . . ?
H3A N3 H3B 107.6 . . ?
C38 N4 C37 114.7(2) . . ?
C38 N4 H4A 108.6 . . ?
C37 N4 H4A 108.6 . . ?
C38 N4 H4B 108.6 . . ?
C37 N4 H4B 108.6 . . ?
H4A N4 H4B 107.6 . . ?
C14 O1 In1 92.41(16) . . ?
C14 O2 In1 93.78(15) . . ?
C15 O3 In2 90.51(15) . . ?
C15 O4 In2 93.19(15) . . ?
C16 O6 In2 95.70(16) . 3_766 ?
C16 O7 In2 89.27(16) . 3_766 ?
C17 O8 In1 94.64(17) . 2_755 ?
C17 O9 In1 84.16(17) . 2_755 ?
C31 O10 In2 94.3(2) . . ?
C31 O11 In2 93.35(16) . . ?
C32 O12 In2 81.65(16) . 1_455 ?
C32 O13 In2 92.68(17) . 1_455 ?
C33 O15 In1 86.07(19) . 3_656 ?
C33 O16 In1 102.06(18) . 3_656 ?
C34 O17 In1 81.73(16) . 3_756 ?
C34 O18 In1 92.38(17) . 3_756 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.3(4) . . . . ?
C14 C1 C2 C3 -168.9(3) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C1 C2 C3 C15 175.5(3) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C15 C3 C4 C5 -176.0(3) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C3 C4 C5 C7 179.2(3) . . . . ?
C2 C1 C6 C5 -0.1(5) . . . . ?
C14 C1 C6 C5 169.0(3) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
C7 C5 C6 C1 -179.2(3) . . . . ?
C6 C5 C7 O5 50.0(4) . . . . ?
C4 C5 C7 O5 -129.1(3) . . . . ?
C6 C5 C7 N1 -131.5(3) . . . . ?
C4 C5 C7 N1 49.4(4) . . . . ?
C13 C8 C9 C10 3.3(5) . . . . ?
N1 C8 C9 C10 177.7(3) . . . . ?
C8 C9 C10 C11 3.4(5) . . . . ?
C8 C9 C10 C16 176.0(3) . . . . ?
C9 C10 C11 C12 -7.2(4) . . . . ?
C16 C10 C11 C12 -179.8(3) . . . . ?
C10 C11 C12 C13 4.3(5) . . . . ?
C10 C11 C12 C17 -170.9(3) . . . . ?
C11 C12 C13 C8 2.5(5) . . . . ?
C17 C12 C13 C8 177.8(3) . . . . ?
C9 C8 C13 C12 -6.3(5) . . . . ?
N1 C8 C13 C12 179.3(3) . . . . ?
C6 C1 C14 O1 22.3(4) . . . . ?
C2 C1 C14 O1 -168.5(3) . . . . ?
C6 C1 C14 O2 -174.3(3) . . . . ?
C2 C1 C14 O2 -5.0(4) . . . . ?
C4 C3 C15 O4 -15.1(4) . . . . ?
C2 C3 C15 O4 169.1(3) . . . . ?
C4 C3 C15 O3 160.5(3) . . . . ?
C2 C3 C15 O3 -15.3(4) . . . . ?
C11 C10 C16 O7 -21.1(4) . . . . ?
C9 C10 C16 O7 166.4(3) . . . . ?
C11 C10 C16 O6 168.4(3) . . . . ?
C9 C10 C16 O6 -4.1(4) . . . . ?
C11 C12 C17 O9 -171.3(3) . . . . ?
C13 C12 C17 O9 13.4(4) . . . . ?
C11 C12 C17 O8 3.0(4) . . . . ?
C13 C12 C17 O8 -172.3(3) . . . . ?
C23 C18 C19 C20 0.1(4) . . . . ?
C31 C18 C19 C20 179.7(3) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C18 C19 C20 C32 175.2(2) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C32 C20 C21 C22 -175.3(2) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C20 C21 C22 C24 175.2(3) . . . . ?
C19 C18 C23 C22 -0.3(4) . . . . ?
C31 C18 C23 C22 -180.0(3) . . . . ?
C21 C22 C23 C18 0.3(4) . . . . ?
C24 C22 C23 C18 -175.0(3) . . . . ?
C21 C22 C24 O14 175.5(3) . . . . ?
C23 C22 C24 O14 -9.3(4) . . . . ?
C21 C22 C24 N2 -10.2(4) . . . . ?
C23 C22 C24 N2 165.0(3) . . . . ?
C30 C25 C26 C27 -1.2(4) . . . . ?
N2 C25 C26 C27 179.9(3) . . . . ?
C25 C26 C27 C28 1.2(4) . . . . ?
C25 C26 C27 C33 177.3(3) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
C33 C27 C28 C29 -175.7(3) . . . . ?
C27 C28 C29 C30 -0.6(4) . . . . ?
C27 C28 C29 C34 179.3(3) . . . . ?
C28 C29 C30 C25 0.6(4) . . . . ?
C34 C29 C30 C25 -179.3(2) . . . . ?
C26 C25 C30 C29 0.3(4) . . . . ?
N2 C25 C30 C29 179.2(3) . . . . ?
C23 C18 C31 O10 88.5(3) . . . . ?
C19 C18 C31 O10 -91.1(4) . . . . ?
C23 C18 C31 O11 -83.3(4) . . . . ?
C19 C18 C31 O11 97.1(4) . . . . ?
C23 C18 C31 In2 16.3(11) . . . . ?
C19 C18 C31 In2 -163.3(8) . . . . ?
C21 C20 C32 O13 0.5(4) . . . . ?
C19 C20 C32 O13 -174.6(2) . . . . ?
C21 C20 C32 O12 -176.4(2) . . . . ?
C19 C20 C32 O12 8.4(4) . . . . ?
C28 C27 C33 O15 176.6(3) . . . . ?
C26 C27 C33 O15 0.9(4) . . . . ?
C28 C27 C33 O16 -6.2(5) . . . . ?
C26 C27 C33 O16 178.1(3) . . . . ?
C30 C29 C34 O18 -12.1(4) . . . . ?
C28 C29 C34 O18 168.0(3) . . . . ?
C30 C29 C34 O17 171.9(2) . . . . ?
C28 C29 C34 O17 -8.0(4) . . . . ?
C9 C8 N1 C7 127.9(3) . . . . ?
C13 C8 N1 C7 -57.7(4) . . . . ?
O5 C7 N1 C8 6.1(4) . . . . ?
C5 C7 N1 C8 -172.4(2) . . . . ?
C30 C25 N2 C24 11.8(4) . . . . ?
C26 C25 N2 C24 -169.3(3) . . . . ?
O14 C24 N2 C25 -13.0(4) . . . . ?
C22 C24 N2 C25 172.9(3) . . . . ?
O2 C14 O1 In1 9.3(3) . . . . ?
C1 C14 O1 In1 173.2(2) . . . . ?
O1 C14 O2 In1 -9.6(3) . . . . ?
C1 C14 O2 In1 -174.1(2) . . . . ?
O4 C15 O3 In2 0.3(3) . . . . ?
C3 C15 O3 In2 -175.5(2) . . . . ?
O3 C15 O4 In2 -0.3(3) . . . . ?
C3 C15 O4 In2 175.3(3) . . . . ?
O7 C16 O6 In2 2.2(3) . . . 3_766 ?
C10 C16 O6 In2 173.0(2) . . . 3_766 ?
O6 C16 O7 In2 -2.0(3) . . . 3_766 ?
C10 C16 O7 In2 -172.4(2) . . . 3_766 ?
O9 C17 O8 In1 -4.2(3) . . . 2_755 ?
C12 C17 O8 In1 -178.2(2) . . . 2_755 ?
O8 C17 O9 In1 3.8(3) . . . 2_755 ?
C12 C17 O9 In1 177.8(2) . . . 2_755 ?
O11 C31 O10 In2 7.1(3) . . . . ?
C18 C31 O10 In2 -165.5(2) . . . . ?
O10 C31 O11 In2 -7.1(3) . . . . ?
C18 C31 O11 In2 165.0(2) . . . . ?
O13 C32 O12 In2 5.0(3) . . . 1_455 ?
C20 C32 O12 In2 -178.5(2) . . . 1_455 ?
O12 C32 O13 In2 -5.5(3) . . . 1_455 ?
C20 C32 O13 In2 178.2(2) . . . 1_455 ?
O16 C33 O15 In1 -3.6(3) . . . 3_656 ?
C27 C33 O15 In1 173.8(3) . . . 3_656 ?
O15 C33 O16 In1 4.4(3) . . . 3_656 ?
C27 C33 O16 In1 -172.9(3) . . . 3_656 ?
O18 C34 O17 In1 10.7(3) . . . 3_756 ?
C29 C34 O17 In1 -173.8(2) . . . 3_756 ?
O17 C34 O18 In1 -11.6(3) . . . 3_756 ?
C29 C34 O18 In1 173.4(2) . . . 3_756 ?

_refine_diff_density_max         1.709
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.091



####################################################################### 
# 
# 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_111_sq
_database_code_depnum_ccdc_archive 'CCDC 1881138'
loop_
_audit_author_name
_audit_author_address
'Huiyan Liu'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2018-11-26 deposited with the CCDC.	2019-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H7 In N O9, C2 H8 N [+ solvent]'
_chemical_formula_sum            'C19 H15 In N2 O9 [+ solvent]'
_chemical_formula_weight         530.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   14.212(2)
_cell_length_b                   14.062(2)
_cell_length_c                   22.5060(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.135(3)
_cell_angle_gamma                90
_cell_volume                     4496.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    3623
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      22.12

_exptl_crystal_description       rhombus
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.783
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.551
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16073
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.810
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5124
_reflns_number_gt                4792
_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       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.09P)²+1.99P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5124
_refine_ls_number_parameters     149
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1455
_refine_ls_wR_factor_gt          0.1427
_refine_ls_goodness_of_fit_ref   1.095
_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
C1 C 0.8054(2) 0.6590(2) 0.32660(13) 0.0405(6) Uani 1 1 d . . . . .
C2 C 0.7956(3) 0.6534(2) 0.38804(14) 0.0453(7) Uani 1 1 d . . . . .
H2 H 0.830346 0.609116 0.409918 0.054 Uiso 1 1 calc R U . . .
C3 C 0.7339(3) 0.7138(3) 0.41646(15) 0.0479(8) Uani 1 1 d . . . . .
C4 C 0.6820(2) 0.7802(2) 0.38353(14) 0.0439(7) Uani 1 1 d . . . . .
H4 H 0.641621 0.821768 0.402545 0.053 Uiso 1 1 calc R U . . .
C5 C 0.6907(2) 0.7839(2) 0.32258(14) 0.0409(3) Uani 1 1 d . . . . .
C6 C 0.7521(2) 0.7238(2) 0.29394(14) 0.0408(6) Uani 1 1 d . . . . .
H6 H 0.757539 0.726736 0.252869 0.049 Uiso 1 1 calc R U . . .
C7 C 0.7202(3) 0.7151(3) 0.48374(16) 0.0550(8) Uani 0.5 1 d . . P A 1
N1 N 0.7202(3) 0.7151(3) 0.48374(16) 0.0550(8) Uani 0.5 1 d . . P A 2
H1X H 0.682020 0.677659 0.498841 0.066 Uiso 0.5 1 d R U P A 2
C8 C 0.8657(2) 0.5955(2) 0.29237(13) 0.0406(6) Uani 1 1 d . . . . .
C9 C 0.6222(2) 0.8477(2) 0.29122(14) 0.0409(3) Uani 1 1 d . . . . .
C10 C 0.9086(6) 0.8128(6) 0.0315(3) 0.0559(17) Uani 0.5 1 d . . P . .
H10A H 0.920817 0.756943 0.008440 0.084 Uiso 0.5 1 calc R U P . .
H10B H 0.966051 0.847532 0.037861 0.084 Uiso 0.5 1 calc R U P . .
H10C H 0.863766 0.852249 0.010642 0.084 Uiso 0.5 1 calc R U P . .
C11 C 0.7671(6) 0.7601(6) 0.0875(4) 0.0554(17) Uani 0.5 1 d . . P . .
H11A H 0.731302 0.814695 0.074948 0.083 Uiso 0.5 1 calc R U P . .
H11B H 0.747792 0.741004 0.126375 0.083 Uiso 0.5 1 calc R U P . .
H11C H 0.756326 0.708903 0.059994 0.083 Uiso 0.5 1 calc R U P . .
In1 In 1.000000 0.47212(2) 0.250000 0.03805(12) Uani 1 2 d S TU P . .
N2 N 0.8701(5) 0.7848(5) 0.0894(3) 0.0536(14) Uani 0.5 1 d . . P . .
H2A H 0.879227 0.832264 0.115049 0.064 Uiso 0.5 1 calc R U P . .
H2B H 0.902263 0.734757 0.103088 0.064 Uiso 0.5 1 calc R U P . .
O1 O 0.9030(2) 0.52566(18) 0.31879(12) 0.0518(6) Uani 1 1 d . U . . .
O2 O 0.88537(18) 0.60504(18) 0.23877(10) 0.0465(5) Uani 1 1 d . . . . .
O3 O 0.63356(16) 0.85183(16) 0.23705(10) 0.0418(5) Uani 1 1 d . . . . .
O4 O 0.57134(16) 0.89446(16) 0.32470(10) 0.0409(3) Uani 1 1 d . . . . .
O9 O 0.6634(4) 0.6540(5) 0.5053(2) 0.0592(14) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.386(5) . ?
C1 C2 1.395(4) . ?
C1 C8 1.467(4) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(5) . ?
C3 N1 1.531(5) . ?
C3 C7 1.531(5) . ?
C4 C5 1.381(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(5) . ?
C5 C9 1.491(5) . ?
C6 H6 0.9300 . ?
C7 O9 1.280(7) . ?
C7 C7 1.481(7) 7_666 ?
N1 O9 1.280(7) . ?
N1 H1X 0.8331 . ?
C8 O2 1.251(4) . ?
C8 O1 1.260(4) . ?
C9 O3 1.234(4) . ?
C9 O4 1.243(4) . ?
C9 In1 2.622(3) 3_455 ?
C10 N2 1.476(10) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N2 1.505(11) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
In1 O1 2.225(3) . ?
In1 O1 2.225(3) 2_755 ?
In1 O4 2.231(2) 4_645 ?
In1 O4 2.231(2) 3_545 ?
In1 O2 2.489(2) . ?
In1 O2 2.489(2) 2_755 ?
In1 O3 2.563(2) 4_645 ?
In1 O3 2.563(2) 3_545 ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
O9 H1X 0.4504 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 119.9(3) . . ?
C6 C1 C8 116.1(3) . . ?
C2 C1 C8 123.8(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 N1 123.9(3) . . ?
C4 C3 N1 116.2(3) . . ?
C2 C3 C7 123.9(3) . . ?
C4 C3 C7 116.2(3) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 C9 115.0(3) . . ?
C6 C5 C9 124.0(3) . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
O9 C7 C7 128.1(5) . 7_666 ?
O9 C7 C3 117.4(4) . . ?
C7 C7 C3 114.4(4) 7_666 . ?
O9 N1 C3 117.4(4) . . ?
O9 N1 H1X 3.1 . . ?
C3 N1 H1X 119.5 . . ?
O2 C8 O1 116.0(3) . . ?
O2 C8 C1 125.8(3) . . ?
O1 C8 C1 118.1(3) . . ?
O3 C9 O4 131.5(3) . . ?
O3 C9 C5 113.5(3) . . ?
O4 C9 C5 114.4(3) . . ?
O3 C9 In1 73.61(18) . 3_455 ?
O4 C9 In1 58.14(17) . 3_455 ?
C5 C9 In1 172.2(2) . 3_455 ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 In1 O1 140.44(13) . 2_755 ?
O1 In1 O4 114.28(10) . 4_645 ?
O1 In1 O4 85.41(9) 2_755 4_645 ?
O1 In1 O4 85.41(9) . 3_545 ?
O1 In1 O4 114.28(10) 2_755 3_545 ?
O4 In1 O4 121.39(12) 4_645 3_545 ?
O1 In1 O2 53.35(8) . . ?
O1 In1 O2 95.09(10) 2_755 . ?
O4 In1 O2 90.25(8) 4_645 . ?
O4 In1 O2 136.95(8) 3_545 . ?
O1 In1 O2 95.09(10) . 2_755 ?
O1 In1 O2 53.35(8) 2_755 2_755 ?
O4 In1 O2 136.95(8) 4_645 2_755 ?
O4 In1 O2 90.25(8) 3_545 2_755 ?
O2 In1 O2 82.66(13) . 2_755 ?
O1 In1 O3 70.95(10) . 4_645 ?
O1 In1 O3 140.62(8) 2_755 4_645 ?
O4 In1 O3 55.68(8) 4_645 4_645 ?
O4 In1 O3 85.29(7) 3_545 4_645 ?
O2 In1 O3 91.28(9) . 4_645 ?
O2 In1 O3 165.61(8) 2_755 4_645 ?
O1 In1 O3 140.62(8) . 3_545 ?
O1 In1 O3 70.95(10) 2_755 3_545 ?
O4 In1 O3 85.29(7) 4_645 3_545 ?
O4 In1 O3 55.68(8) 3_545 3_545 ?
O2 In1 O3 165.61(8) . 3_545 ?
O2 In1 O3 91.29(9) 2_755 3_545 ?
O3 In1 O3 97.42(11) 4_645 3_545 ?
O1 In1 C9 93.24(11) . 4_645 ?
O1 In1 C9 113.26(9) 2_755 4_645 ?
O4 In1 C9 28.23(9) 4_645 4_645 ?
O4 In1 C9 103.18(9) 3_545 4_645 ?
O2 In1 C9 92.14(9) . 4_645 ?
O2 In1 C9 164.72(9) 2_755 4_645 ?
O3 In1 C9 27.51(8) 4_645 4_645 ?
O3 In1 C9 90.37(9) 3_545 4_645 ?
O1 In1 C9 113.26(9) . 3_545 ?
O1 In1 C9 93.24(11) 2_755 3_545 ?
O4 In1 C9 103.18(9) 4_645 3_545 ?
O4 In1 C9 28.23(9) 3_545 3_545 ?
O2 In1 C9 164.72(9) . 3_545 ?
O2 In1 C9 92.14(9) 2_755 3_545 ?
O3 In1 C9 90.37(9) 4_645 3_545 ?
O3 In1 C9 27.51(8) 3_545 3_545 ?
C9 In1 C9 96.30(14) 4_645 3_545 ?
C10 N2 C11 114.4(6) . . ?
C10 N2 H2A 108.7 . . ?
C11 N2 H2A 108.7 . . ?
C10 N2 H2B 108.7 . . ?
C11 N2 H2B 108.7 . . ?
H2A N2 H2B 107.6 . . ?
C8 O1 In1 101.3(2) . . ?
C8 O2 In1 88.85(18) . . ?
C9 O3 In1 78.88(19) . 3_455 ?
C9 O4 In1 93.63(19) . 3_455 ?
N1 O9 H1X 5.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.3(5) . . . . ?
C8 C1 C2 C3 -177.3(3) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C1 C2 C3 N1 -178.2(3) . . . . ?
C1 C2 C3 C7 -178.2(3) . . . . ?
C2 C3 C4 C5 1.4(6) . . . . ?
N1 C3 C4 C5 179.7(3) . . . . ?
C7 C3 C4 C5 179.7(3) . . . . ?
C3 C4 C5 C6 -1.4(5) . . . . ?
C3 C4 C5 C9 171.7(3) . . . . ?
C4 C5 C6 C1 0.0(5) . . . . ?
C9 C5 C6 C1 -172.4(3) . . . . ?
C2 C1 C6 C5 1.3(5) . . . . ?
C8 C1 C6 C5 177.7(3) . . . . ?
C2 C3 C7 O9 -83.4(6) . . . . ?
C4 C3 C7 O9 98.4(5) . . . . ?
C2 C3 C7 C7 93.3(5) . . . 7_666 ?
C4 C3 C7 C7 -84.9(5) . . . 7_666 ?
C2 C3 N1 O9 -83.4(6) . . . . ?
C4 C3 N1 O9 98.4(5) . . . . ?
C6 C1 C8 O2 12.9(5) . . . . ?
C2 C1 C8 O2 -170.9(3) . . . . ?
C6 C1 C8 O1 -168.3(3) . . . . ?
C2 C1 C8 O1 7.9(5) . . . . ?
C4 C5 C9 O3 178.0(3) . . . . ?
C6 C5 C9 O3 -9.3(5) . . . . ?
C4 C5 C9 O4 5.3(4) . . . . ?
C6 C5 C9 O4 178.1(3) . . . . ?
O2 C8 O1 In1 7.2(4) . . . . ?
C1 C8 O1 In1 -171.7(3) . . . . ?
O1 C8 O2 In1 -6.3(3) . . . . ?
C1 C8 O2 In1 172.5(3) . . . . ?
O4 C9 O3 In1 -5.4(4) . . . 3_455 ?
C5 C9 O3 In1 -176.5(3) . . . 3_455 ?
O3 C9 O4 In1 6.1(4) . . . 3_455 ?
C5 C9 O4 In1 177.1(2) . . . 3_455 ?

_refine_diff_density_max         0.884
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.078



