# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_x_sq
_database_code_depnum_ccdc_archive 'CCDC 1883155'
_audit_update_record             
;
2018-12-05 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C91.50 H83.50 Cl2 In3 N5.50 O27.50'
_chemical_formula_weight         2115.49

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           17
_space_group_name_H-M_alt        'P 2 2 21'
_space_group_name_Hall           'P 2c 2'

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

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

_cell_length_a                   9.3390(2)
_cell_length_b                   15.6217(5)
_cell_length_c                   33.6709(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4912.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    7274
_cell_measurement_theta_min      2.4889
_cell_measurement_theta_max      28.8434

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.829
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_reflns_number            13730
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.494
_diffrn_reflns_theta_max         28.907
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9353
_reflns_number_gt                7873
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_max     0.860
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+32.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.13(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9353
_refine_ls_number_parameters     431
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1599
_refine_ls_wR_factor_gt          0.1565
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.500000 0.44407(7) 0.250000 0.0288(2) Uani 1 2 d S T P . .
In2 In -0.17384(7) 0.05412(5) -0.12062(2) 0.03064(19) Uani 1 1 d . . . . .
Cl1 Cl -0.2643(4) -0.0877(2) -0.12588(13) 0.0733(11) Uani 1 1 d . . . . .
O1 O 0.6346(8) 0.5512(7) 0.2331(2) 0.058(2) Uani 1 1 d . U . . .
O2 O 0.7420(10) 0.4325(7) 0.2229(3) 0.066(3) Uani 1 1 d . . . . .
O3 O 1.5886(9) 0.8969(6) 0.1011(3) 0.058(3) Uani 1 1 d . . . . .
O4 O 1.6934(8) 0.8624(5) 0.1569(2) 0.046(2) Uani 1 1 d . . . . .
O5 O 0.4156(9) 0.4517(6) 0.1861(3) 0.060(2) Uani 1 1 d . . . . .
O6 O 0.4333(11) 0.3284(7) 0.2128(3) 0.068(3) Uani 1 1 d . . . . .
O7 O -0.0724(8) 0.1655(5) -0.08889(19) 0.0380(18) Uani 1 1 d . . . . .
O8 O -0.1321(7) 0.0532(5) -0.05543(17) 0.0340(15) Uani 1 1 d . . . . .
O9 O 0.0866(9) 0.0035(6) -0.1218(3) 0.059(2) Uani 1 1 d . . . . .
O10 O -0.0350(7) 0.0608(6) -0.1714(2) 0.051(2) Uani 1 1 d . . . . .
C1 C 0.7479(11) 0.5104(9) 0.2215(4) 0.048(3) Uani 1 1 d . . . . .
C2 C 0.8674(11) 0.5605(9) 0.2063(3) 0.041(2) Uani 1 1 d . . . . .
C3 C 0.8597(13) 0.6462(9) 0.2032(4) 0.061(4) Uani 1 1 d . . . . .
H3A H 0.774520 0.673399 0.209943 0.074 Uiso 1 1 calc R U . . .
C4 C 0.9744(11) 0.6958(8) 0.1901(4) 0.053(4) Uani 1 1 d . . . . .
H4A H 0.963052 0.754529 0.186672 0.064 Uiso 1 1 calc R U . . .
C5 C 1.1015(10) 0.6589(7) 0.1825(3) 0.036(2) Uani 1 1 d . . . . .
C6 C 1.1143(11) 0.5706(8) 0.1867(4) 0.051(3) Uani 1 1 d . . . . .
H6A H 1.201790 0.544464 0.181464 0.061 Uiso 1 1 calc R U . . .
C7 C 0.9967(13) 0.5199(7) 0.1986(4) 0.046(3) Uani 1 1 d . . . . .
H7A H 1.005682 0.460932 0.201314 0.055 Uiso 1 1 calc R U . . .
C8 C 1.2268(11) 0.7082(7) 0.1703(3) 0.037(3) Uani 1 1 d . . . . .
C9 C 1.2161(12) 0.7638(8) 0.1376(4) 0.050(3) Uani 1 1 d . . . . .
H9A H 1.130367 0.767909 0.123706 0.060 Uiso 1 1 calc R U . . .
C10 C 1.3319(11) 0.8123(6) 0.1262(3) 0.035(2) Uani 1 1 d . . . . .
H10A H 1.323060 0.849274 0.104666 0.042 Uiso 1 1 calc R U . . .
C11 C 1.4606(10) 0.8072(7) 0.1459(3) 0.037(2) Uani 1 1 d . . . . .
C12 C 1.4699(12) 0.7522(9) 0.1783(4) 0.055(4) Uani 1 1 d . . . . .
H12A H 1.554347 0.749299 0.192931 0.066 Uiso 1 1 calc R U . . .
C13 C 1.3556(12) 0.7022(7) 0.1889(4) 0.048(3) Uani 1 1 d . . . . .
H13A H 1.366385 0.662980 0.209466 0.057 Uiso 1 1 calc R U . . .
C14 C 1.5884(12) 0.8584(7) 0.1335(3) 0.037(3) Uani 1 1 d . . . . .
C15 C 0.3973(13) 0.3754(8) 0.1851(4) 0.042(3) Uani 1 1 d . . . . .
C16 C 0.3346(15) 0.3362(7) 0.1476(4) 0.049(3) Uani 1 1 d . . . . .
C17 C 0.320(2) 0.2531(9) 0.1443(4) 0.071(4) Uani 1 1 d . . . . .
H17A H 0.359931 0.219852 0.164328 0.085 Uiso 1 1 calc R U . . .
C18 C 0.2451(18) 0.2066(8) 0.1120(4) 0.067(4) Uani 1 1 d . U . . .
H18A H 0.228192 0.147921 0.111553 0.080 Uiso 1 1 calc R U . . .
C19 C 0.2028(19) 0.2656(8) 0.0813(4) 0.069(5) Uani 1 1 d . . . . .
C20 C 0.2208(18) 0.3511(8) 0.0843(4) 0.070(5) Uani 1 1 d . . . . .
H20A H 0.189565 0.386487 0.063824 0.084 Uiso 1 1 calc R U . . .
C21 C 0.2861(17) 0.3873(8) 0.1179(4) 0.067(4) Uani 1 1 d . . . . .
H21A H 0.296113 0.446365 0.119761 0.081 Uiso 1 1 calc R U . . .
C22 C 0.1303(16) 0.2279(9) 0.0457(3) 0.058(4) Uani 1 1 d . . . . .
C23 C 0.0489(15) 0.1561(9) 0.0482(3) 0.059(4) Uani 1 1 d . . . . .
H23A H 0.037239 0.129092 0.072639 0.071 Uiso 1 1 calc R U . . .
C24 C -0.0163(14) 0.1229(8) 0.0150(3) 0.053(4) Uani 1 1 d . . . . .
H24A H -0.069500 0.072733 0.017229 0.063 Uiso 1 1 calc R U . . .
C25 C -0.0046(15) 0.1624(8) -0.0214(3) 0.046(3) Uani 1 1 d . . . . .
C26 C 0.0795(17) 0.2342(8) -0.0239(3) 0.058(4) Uani 1 1 d . . . . .
H26A H 0.093970 0.260366 -0.048349 0.070 Uiso 1 1 calc R U . . .
C27 C 0.1419(17) 0.2673(7) 0.0092(4) 0.062(4) Uani 1 1 d . U . . .
H27A H 0.193819 0.317928 0.007175 0.074 Uiso 1 1 calc R U . . .
C28 C -0.0738(11) 0.1248(7) -0.0570(3) 0.030(2) Uani 1 1 d . . . . .
C29 C 0.0775(11) 0.0289(8) -0.1574(4) 0.048(3) Uani 1 1 d . . . . .
C30 C 0.2056(10) 0.0250(7) -0.1843(3) 0.033(2) Uani 1 1 d . . . . .
C31 C 0.1941(10) 0.0549(9) -0.2227(3) 0.045(3) Uani 1 1 d . U . . .
H31A H 0.108204 0.078421 -0.231457 0.053 Uiso 1 1 calc R U . . .
C32 C 0.3081(10) 0.0502(9) -0.2479(3) 0.046(3) Uani 1 1 d . . . . .
H32A H 0.297523 0.070623 -0.273652 0.055 Uiso 1 1 calc R U . . .
C33 C 0.4379(11) 0.0167(7) -0.2368(3) 0.035(2) Uani 1 1 d . . . . .
C34 C 0.4471(12) -0.0132(9) -0.1977(3) 0.045(3) Uani 1 1 d . . . . .
H34A H 0.533818 -0.034935 -0.188614 0.054 Uiso 1 1 calc R U . . .
C35 C 0.3340(12) -0.0115(7) -0.1728(3) 0.036(2) Uani 1 1 d . . . . .
H35A H 0.342514 -0.035082 -0.147508 0.043 Uiso 1 1 calc R U . . .


_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 2.169(8) 4_655 ?
In1 O1 2.170(8) . ?
In1 O6 2.286(9) 4_655 ?
In1 O6 2.286(9) . ?
In1 O5 2.293(8) 4_655 ?
In1 O5 2.293(8) . ?
In1 O2 2.444(9) 4_655 ?
In1 O2 2.444(9) . ?
In1 C15 2.616(12) 4_655 ?
In1 C15 2.616(12) . ?
In2 O10 2.148(7) . ?
In2 O4 2.176(7) 3_365 ?
In2 O8 2.229(6) . ?
In2 O7 2.251(7) . ?
In2 Cl1 2.379(4) . ?
In2 O3 2.437(8) 3_365 ?
In2 O9 2.558(8) . ?
In2 C28 2.586(10) . ?
In2 C14 2.644(11) 3_365 ?
In2 C29 2.683(10) . ?
O1 C1 1.295(15) . ?
O2 C1 1.219(16) . ?
O3 C14 1.247(13) . ?
O4 C14 1.259(13) . ?
O5 C15 1.206(15) . ?
O6 C15 1.232(15) . ?
O7 C28 1.249(11) . ?
O8 C28 1.246(12) . ?
O9 C29 1.265(14) . ?
O10 C29 1.255(13) . ?
C1 C2 1.456(15) . ?
C2 C3 1.345(18) . ?
C2 C7 1.388(16) . ?
C3 C4 1.393(17) . ?
C3 H3A 0.9300 . ?
C4 C5 1.345(15) . ?
C4 H4A 0.9300 . ?
C5 C6 1.391(16) . ?
C5 C8 1.460(13) . ?
C6 C7 1.412(16) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C13 1.360(15) . ?
C8 C9 1.405(15) . ?
C9 C10 1.376(15) . ?
C9 H9A 0.9300 . ?
C10 C11 1.376(14) . ?
C10 H10A 0.9300 . ?
C11 C12 1.392(15) . ?
C11 C14 1.496(15) . ?
C12 C13 1.369(15) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C15 C16 1.522(15) . ?
C16 C17 1.311(17) . ?
C16 C21 1.357(17) . ?
C17 C18 1.482(17) . ?
C17 H17A 0.9300 . ?
C18 C19 1.438(17) . ?
C18 H18A 0.9300 . ?
C19 C20 1.351(17) . ?
C19 C22 1.499(15) . ?
C20 C21 1.403(17) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.357(17) . ?
C22 C27 1.379(17) . ?
C23 C24 1.375(15) . ?
C23 H23A 0.9300 . ?
C24 C25 1.378(14) . ?
C24 H24A 0.9300 . ?
C25 C26 1.372(16) . ?
C25 C28 1.481(14) . ?
C26 C27 1.360(16) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C29 C30 1.503(14) . ?
C30 C35 1.384(14) . ?
C30 C31 1.378(14) . ?
C31 C32 1.363(13) . ?
C31 H31A 0.9300 . ?
C32 C33 1.373(14) . ?
C32 H32A 0.9300 . ?
C33 C34 1.398(14) . ?
C33 C33 1.463(19) 4_654 ?
C34 C35 1.349(15) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 In1 O1 79.0(5) 4_655 . ?
O1 In1 O6 128.6(3) 4_655 4_655 ?
O1 In1 O6 126.6(4) . 4_655 ?
O1 In1 O6 126.6(4) 4_655 . ?
O1 In1 O6 128.6(3) . . ?
O6 In1 O6 75.5(5) 4_655 . ?
O1 In1 O5 85.0(3) 4_655 4_655 ?
O1 In1 O5 90.4(3) . 4_655 ?
O6 In1 O5 55.5(3) 4_655 4_655 ?
O6 In1 O5 130.5(4) . 4_655 ?
O1 In1 O5 90.4(3) 4_655 . ?
O1 In1 O5 85.0(3) . . ?
O6 In1 O5 130.5(4) 4_655 . ?
O6 In1 O5 55.5(3) . . ?
O5 In1 O5 174.0(5) 4_655 . ?
O1 In1 O2 54.8(3) 4_655 4_655 ?
O1 In1 O2 133.7(4) . 4_655 ?
O6 In1 O2 89.3(4) 4_655 4_655 ?
O6 In1 O2 83.9(4) . 4_655 ?
O5 In1 O2 88.3(3) 4_655 4_655 ?
O5 In1 O2 92.1(3) . 4_655 ?
O1 In1 O2 133.7(4) 4_655 . ?
O1 In1 O2 54.8(3) . . ?
O6 In1 O2 83.9(4) 4_655 . ?
O6 In1 O2 89.3(4) . . ?
O5 In1 O2 92.1(3) 4_655 . ?
O5 In1 O2 88.3(3) . . ?
O2 In1 O2 171.5(5) 4_655 . ?
O1 In1 C15 108.0(4) 4_655 4_655 ?
O1 In1 C15 108.9(3) . 4_655 ?
O6 In1 C15 28.1(3) 4_655 4_655 ?
O6 In1 C15 103.5(4) . 4_655 ?
O5 In1 C15 27.4(4) 4_655 4_655 ?
O5 In1 C15 158.5(4) . 4_655 ?
O2 In1 C15 89.8(4) 4_655 4_655 ?
O2 In1 C15 86.7(4) . 4_655 ?
O1 In1 C15 108.9(3) 4_655 . ?
O1 In1 C15 108.0(4) . . ?
O6 In1 C15 103.5(4) 4_655 . ?
O6 In1 C15 28.1(3) . . ?
O5 In1 C15 158.5(4) 4_655 . ?
O5 In1 C15 27.4(4) . . ?
O2 In1 C15 86.7(4) 4_655 . ?
O2 In1 C15 89.8(4) . . ?
C15 In1 C15 131.5(6) 4_655 . ?
O10 In2 O4 82.4(3) . 3_365 ?
O10 In2 O8 132.7(3) . . ?
O4 In2 O8 131.1(3) 3_365 . ?
O10 In2 O7 95.0(3) . . ?
O4 In2 O7 92.5(3) 3_365 . ?
O8 In2 O7 57.6(3) . . ?
O10 In2 Cl1 101.6(3) . . ?
O4 In2 Cl1 108.3(2) 3_365 . ?
O8 In2 Cl1 97.4(2) . . ?
O7 In2 Cl1 154.8(2) . . ?
O10 In2 O3 138.5(3) . 3_365 ?
O4 In2 O3 56.3(3) 3_365 3_365 ?
O8 In2 O3 84.0(3) . 3_365 ?
O7 In2 O3 90.7(3) . 3_365 ?
Cl1 In2 O3 89.4(3) . 3_365 ?
O10 In2 O9 55.2(3) . . ?
O4 In2 O9 135.9(3) 3_365 . ?
O8 In2 O9 81.2(3) . . ?
O7 In2 O9 81.2(3) . . ?
Cl1 In2 O9 92.8(2) . . ?
O3 In2 O9 165.2(3) 3_365 . ?
O10 In2 C28 114.9(3) . . ?
O4 In2 C28 114.6(3) 3_365 . ?
O8 In2 C28 28.8(3) . . ?
O7 In2 C28 28.9(3) . . ?
Cl1 In2 C28 126.0(3) . . ?
O3 In2 C28 88.4(3) 3_365 . ?
O9 In2 C28 78.6(3) . . ?
O10 In2 C14 110.6(3) . 3_365 ?
O4 In2 C14 28.2(3) 3_365 3_365 ?
O8 In2 C14 108.2(3) . 3_365 ?
O7 In2 C14 91.8(3) . 3_365 ?
Cl1 In2 C14 99.8(2) . 3_365 ?
O3 In2 C14 28.0(3) 3_365 3_365 ?
O9 In2 C14 163.0(3) . 3_365 ?
C28 In2 C14 102.7(3) . 3_365 ?
O10 In2 C29 27.3(3) . . ?
O4 In2 C29 109.1(3) 3_365 . ?
O8 In2 C29 107.5(3) . . ?
O7 In2 C29 88.0(3) . . ?
Cl1 In2 C29 98.0(3) . . ?
O3 In2 C29 165.2(3) 3_365 . ?
O9 In2 C29 27.8(3) . . ?
C28 In2 C29 97.4(4) . . ?
C14 In2 C29 137.3(4) 3_365 . ?
C1 O1 In1 99.9(8) . . ?
C1 O2 In1 89.0(8) . . ?
C14 O3 In2 85.2(7) . 3_765 ?
C14 O4 In2 97.0(6) . 3_765 ?
C15 O5 In1 91.4(8) . . ?
C15 O6 In1 91.0(8) . . ?
C28 O7 In2 90.6(6) . . ?
C28 O8 In2 91.7(6) . . ?
C29 O9 In2 81.6(6) . . ?
C29 O10 In2 100.8(7) . . ?
O2 C1 O1 116.3(12) . . ?
O2 C1 C2 125.8(12) . . ?
O1 C1 C2 117.9(12) . . ?
C3 C2 C7 119.1(10) . . ?
C3 C2 C1 121.4(12) . . ?
C7 C2 C1 119.2(12) . . ?
C2 C3 C4 122.5(11) . . ?
C2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
C5 C4 C3 120.0(11) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 118.8(10) . . ?
C4 C5 C8 122.3(10) . . ?
C6 C5 C8 118.9(10) . . ?
C5 C6 C7 121.1(10) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C2 C7 C6 118.3(10) . . ?
C2 C7 H7A 120.9 . . ?
C6 C7 H7A 120.9 . . ?
C13 C8 C9 117.8(10) . . ?
C13 C8 C5 122.9(9) . . ?
C9 C8 C5 119.4(10) . . ?
C10 C9 C8 120.3(10) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C11 C10 C9 121.3(9) . . ?
C11 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?
C10 C11 C12 118.0(10) . . ?
C10 C11 C14 122.1(10) . . ?
C12 C11 C14 119.9(10) . . ?
C13 C12 C11 120.5(11) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C8 C13 C12 122.1(10) . . ?
C8 C13 H13A 119.0 . . ?
C12 C13 H13A 119.0 . . ?
O3 C14 O4 121.5(10) . . ?
O3 C14 C11 120.2(10) . . ?
O4 C14 C11 118.2(10) . . ?
O3 C14 In2 66.7(6) . 3_765 ?
O4 C14 In2 54.8(5) . 3_765 ?
C11 C14 In2 172.9(8) . 3_765 ?
O5 C15 O6 122.0(11) . . ?
O5 C15 C16 118.4(11) . . ?
O6 C15 C16 119.6(11) . . ?
O5 C15 In1 61.2(6) . . ?
O6 C15 In1 60.9(7) . . ?
C16 C15 In1 178.8(9) . . ?
C17 C16 C21 119.0(11) . . ?
C17 C16 C15 120.6(11) . . ?
C21 C16 C15 120.3(10) . . ?
C16 C17 C18 126.6(12) . . ?
C16 C17 H17A 116.7 . . ?
C18 C17 H17A 116.7 . . ?
C19 C18 C17 110.0(11) . . ?
C19 C18 H18A 125.0 . . ?
C17 C18 H18A 125.0 . . ?
C20 C19 C18 123.2(11) . . ?
C20 C19 C22 120.3(12) . . ?
C18 C19 C22 116.5(11) . . ?
C19 C20 C21 120.8(12) . . ?
C19 C20 H20A 119.6 . . ?
C21 C20 H20A 119.6 . . ?
C16 C21 C20 120.1(11) . . ?
C16 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C23 C22 C27 118.0(10) . . ?
C23 C22 C19 121.8(11) . . ?
C27 C22 C19 120.1(11) . . ?
C22 C23 C24 120.6(11) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C23 C24 C25 121.3(10) . . ?
C23 C24 H24A 119.3 . . ?
C25 C24 H24A 119.3 . . ?
C26 C25 C24 117.7(9) . . ?
C26 C25 C28 121.7(9) . . ?
C24 C25 C28 120.5(10) . . ?
C27 C26 C25 120.5(11) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C22 121.7(11) . . ?
C26 C27 H27A 119.1 . . ?
C22 C27 H27A 119.1 . . ?
O8 C28 O7 119.8(9) . . ?
O8 C28 C25 120.9(9) . . ?
O7 C28 C25 119.3(9) . . ?
O8 C28 In2 59.5(5) . . ?
O7 C28 In2 60.5(5) . . ?
C25 C28 In2 175.2(8) . . ?
O9 C29 O10 122.5(10) . . ?
O9 C29 C30 120.3(10) . . ?
O10 C29 C30 117.2(11) . . ?
O9 C29 In2 70.6(6) . . ?
O10 C29 In2 51.9(5) . . ?
C30 C29 In2 168.9(8) . . ?
C35 C30 C31 118.1(9) . . ?
C35 C30 C29 122.5(9) . . ?
C31 C30 C29 119.3(9) . . ?
C32 C31 C30 120.2(9) . . ?
C32 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
C31 C32 C33 122.8(9) . . ?
C31 C32 H32A 118.6 . . ?
C33 C32 H32A 118.6 . . ?
C32 C33 C34 116.0(9) . . ?
C32 C33 C33 122.3(10) . 4_654 ?
C34 C33 C33 121.7(11) . 4_654 ?
C35 C34 C33 122.1(10) . . ?
C35 C34 H34A 119.0 . . ?
C33 C34 H34A 119.0 . . ?
C34 C35 C30 120.7(9) . . ?
C34 C35 H35A 119.6 . . ?
C30 C35 H35A 119.6 . . ?

_refine_diff_density_max         1.723
_refine_diff_density_min         -2.788
_refine_diff_density_rms         0.135




