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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_In-DPF
_database_code_depnum_ccdc_archive 'CCDC 1953705'
loop_
_audit_author_name
_audit_author_address
'Vijay Kumar Maka'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2019-09-15 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2019-09-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
swatijin@iitk.ac.in
makav@iitk.ac.in
moorthy@iitk.ac.in
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H29 In2 N O12'
_chemical_formula_sum            'C44 H29 In2 N O12'
_chemical_formula_weight         993.32
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2410(6)
_cell_length_b                   13.2790(7)
_cell_length_c                   18.0020(10)
_cell_angle_alpha                86.469(2)
_cell_angle_beta                 75.801(2)
_cell_angle_gamma                81.052(2)
_cell_volume                     2572.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40762
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         2.689
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9341
_reflns_number_total             12768
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         1.759
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         12768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0913P)²+4.4548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1591
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C56) = Uanis(N57) = Uanis(C59) = Uanis(C58)
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C5(H5), C34(H34), C18(H18), C39(H39), C41(H41), C36(H36), C10(H10),
 C43(H43), C37(H37), C15(H15), C29(H29), C30(H30), C31(H31), C33(H33), C27(H27),
  C32(H32), C26(H26), C25(H25), C23(H23), C24(H24), C14(H14), C56(H56)
3.b Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
In50 In 0.06138(3) 0.79214(2) 0.00398(2) 0.02331(10) Uani 1 1 d . . . . .
In52 In 0.12771(3) 1.02664(2) 0.09788(2) 0.02367(10) Uani 1 1 d . . . . .
O54 O 0.0389(3) 0.9243(2) -0.06446(18) 0.0287(7) Uani 1 1 d . . . . .
O8 O 0.6944(3) 0.0111(3) 0.87708(19) 0.0343(8) Uani 1 1 d . . . . .
O53 O 0.1259(4) 0.8748(2) 0.0784(2) 0.0348(8) Uani 1 1 d . . . . .
O3 O 0.2359(3) 0.0534(3) 0.98176(18) 0.0379(8) Uani 1 1 d . . . . .
O45 O 0.1366(4) 0.1832(3) 0.1207(2) 0.0392(9) Uani 1 1 d . . . . .
O49 O 0.0823(3) 0.6528(2) 0.06616(19) 0.0331(8) Uani 1 1 d . . . . .
O1 O 0.1256(3) 0.1792(3) 0.9279(2) 0.0396(9) Uani 1 1 d . . . . .
O46 O 0.0049(4) 0.2953(3) 0.0715(2) 0.0401(9) Uani 1 1 d . . . . .
C4 C 0.3328(4) 0.1274(4) 0.8645(3) 0.0292(10) Uani 1 1 d . . . . .
O55 O 0.2500(4) 0.7465(4) -0.0641(3) 0.0651(13) Uani 1 1 d . . . . .
C12 C 0.3161(5) 0.1771(4) 0.7952(3) 0.0319(10) Uani 1 1 d . . . . .
H12 H 0.234652 0.202456 0.790038 0.038 Uiso 1 1 calc R . . . .
O51 O 0.0220(5) 1.0209(4) 0.2188(2) 0.0657(13) Uani 1 1 d . . . . .
C2 C 0.2233(5) 0.1182(4) 0.9293(3) 0.0280(10) Uani 1 1 d . . . . .
O48 O 0.2060(5) 0.6955(3) 0.1360(3) 0.0687(16) Uani 1 1 d . . . . .
C5 C 0.4506(5) 0.0880(4) 0.8714(2) 0.0313(10) Uani 1 1 d . . . . .
H5 H 0.462209 0.052160 0.917003 0.038 Uiso 1 1 calc R . . . .
C44 C 0.0830(5) 0.2703(4) 0.1111(2) 0.0295(10) Uani 1 1 d . . . . .
C11 C 0.4151(5) 0.1890(4) 0.7358(3) 0.0334(11) Uani 1 1 d . . . . .
C6 C 0.5510(5) 0.1005(4) 0.8125(3) 0.0357(11) Uani 1 1 d . . . . .
C17 C 0.3034(5) 0.2549(4) 0.5551(3) 0.0299(10) Uani 1 1 d . . . . .
C34 C 0.2158(5) 0.3189(3) 0.3695(3) 0.0298(10) Uani 1 1 d . . . . .
H34 H 0.148858 0.286433 0.364232 0.036 Uiso 1 1 calc R . . . .
C40 C 0.1211(5) 0.3542(3) 0.1478(2) 0.0276(10) Uani 1 1 d . . . . .
C35 C 0.2696(5) 0.3838(3) 0.3112(3) 0.0291(10) Uani 1 1 d . . . . .
C18 C 0.3093(5) 0.2134(4) 0.6278(3) 0.0342(11) Uani 1 1 d . . . . .
H18 H 0.251716 0.170449 0.654393 0.041 Uiso 1 1 calc R . . . .
C38 C 0.2185(5) 0.4065(4) 0.2422(3) 0.0304(10) Uani 1 1 d . . . . .
C21 C 0.2141(5) 0.2372(4) 0.5065(2) 0.0287(10) Uani 1 1 d . . . . .
C28 C 0.0799(5) 0.2752(4) 0.5483(3) 0.0363(11) Uani 1 1 d . . . . .
C20 C 0.2605(5) 0.3018(4) 0.4352(3) 0.0321(11) Uani 1 1 d . . . . .
C39 C 0.1751(5) 0.3312(3) 0.2103(2) 0.0281(10) Uani 1 1 d . . . . .
H39 H 0.182038 0.263634 0.231050 0.034 Uiso 1 1 calc R . . . .
C16 C 0.3876(5) 0.3188(4) 0.5175(3) 0.0317(11) Uani 1 1 d . . . . .
C42 C 0.1557(5) 0.5283(4) 0.1478(3) 0.0325(11) Uani 1 1 d . . . . .
C7 C 0.6817(5) 0.0600(5) 0.8172(3) 0.0467(14) Uani 1 1 d . . . . .
C41 C 0.1087(5) 0.4531(4) 0.1181(3) 0.0331(11) Uani 1 1 d . . . . .
H41 H 0.068080 0.469342 0.077512 0.040 Uiso 1 1 calc R . . . .
C19 C 0.3604(5) 0.3487(4) 0.4420(3) 0.0322(11) Uani 1 1 d . . . . .
C13 C 0.4030(5) 0.2371(4) 0.6604(3) 0.0361(11) Uani 1 1 d . . . . .
C36 C 0.3706(5) 0.4287(4) 0.3186(3) 0.0336(11) Uani 1 1 d . . . . .
H36 H 0.408754 0.471198 0.278171 0.040 Uiso 1 1 calc R . . . .
C10 C 0.5350(5) 0.1495(5) 0.7446(3) 0.0429(13) Uani 1 1 d . . . . .
H10 H 0.605213 0.156538 0.703770 0.051 Uiso 1 1 calc R . . . .
C22 C 0.2294(5) 0.1248(4) 0.4850(3) 0.0332(11) Uani 1 1 d . . . . .
C43 C 0.2105(5) 0.5040(4) 0.2100(3) 0.0363(12) Uani 1 1 d . . . . .
H43 H 0.242676 0.555350 0.230411 0.044 Uiso 1 1 calc R . . . .
C37 C 0.4160(5) 0.4121(4) 0.3843(3) 0.0355(11) Uani 1 1 d . . . . .
H37 H 0.483717 0.443623 0.389407 0.043 Uiso 1 1 calc R . . . .
C15 C 0.4755(5) 0.3449(4) 0.5510(3) 0.0366(12) Uani 1 1 d . . . . .
H15 H 0.530093 0.390847 0.525646 0.044 Uiso 1 1 calc R . . . .
O9 O 0.7686(5) 0.0765(6) 0.7632(4) 0.111(3) Uani 1 1 d . . . . .
C47 C 0.1476(5) 0.6344(4) 0.1152(3) 0.0363(12) Uani 1 1 d . . . . .
C29 C 0.0205(6) 0.2170(5) 0.6120(4) 0.0516(15) Uani 1 1 d . . . . .
H29 H 0.063901 0.154796 0.626725 0.062 Uiso 1 1 calc R . . . .
C30 C -0.0995(6) 0.2498(6) 0.6528(4) 0.0596(18) Uani 1 1 d . . . . .
H30 H -0.136471 0.211500 0.696315 0.072 Uiso 1 1 calc R . . . .
C31 C -0.1648(6) 0.3373(6) 0.6303(4) 0.0575(18) Uani 1 1 d . . . . .
H31 H -0.247791 0.358508 0.657668 0.069 Uiso 1 1 calc R . . . .
C33 C 0.0121(6) 0.3630(5) 0.5295(4) 0.0553(16) Uani 1 1 d . . . . .
H33 H 0.048303 0.405263 0.488266 0.066 Uiso 1 1 calc R . . . .
C27 C 0.1369(6) 0.0917(5) 0.4560(4) 0.0588(17) Uani 1 1 d . . . . .
H27 H 0.065802 0.138256 0.451140 0.071 Uiso 1 1 calc R . . . .
C32 C -0.1138(7) 0.3921(5) 0.5716(5) 0.066(2) Uani 1 1 d . . . . .
H32 H -0.160902 0.452199 0.556550 0.080 Uiso 1 1 calc R . . . .
C26 C 0.1490(7) -0.0078(6) 0.4345(5) 0.070(2) Uani 1 1 d . . . . .
H26 H 0.086605 -0.029399 0.414498 0.085 Uiso 1 1 calc R . . . .
C25 C 0.2538(8) -0.0780(6) 0.4421(4) 0.066(2) Uani 1 1 d . . . . .
H25 H 0.260325 -0.147773 0.430457 0.079 Uiso 1 1 calc R . . . .
C23 C 0.3274(7) 0.0557(6) 0.4888(6) 0.086(3) Uani 1 1 d . . . . .
H23 H 0.391590 0.075204 0.508231 0.104 Uiso 1 1 calc R . . . .
C24 C 0.3395(10) -0.0455(7) 0.4651(7) 0.121(5) Uani 1 1 d . . . . .
H24 H 0.413369 -0.090720 0.466195 0.145 Uiso 1 1 calc R . . . .
C14 C 0.4831(5) 0.3031(4) 0.6220(3) 0.0387(12) Uani 1 1 d . . . . .
H14 H 0.544659 0.319900 0.645113 0.046 Uiso 1 1 calc R . . . .
C56 C 0.3370(11) 0.7890(12) -0.0558(11) 0.203(4) Uani 1 1 d . . . . .
H56 H 0.317027 0.852216 -0.030383 0.244 Uiso 1 1 calc R . . . .
N57 N 0.4565(9) 0.7514(10) -0.0805(9) 0.203(4) Uani 1 1 d . . . . .
C58 C 0.5566(11) 0.7924(12) -0.0632(11) 0.203(4) Uani 1 1 d . . . . .
H58A H 0.524251 0.855626 -0.034995 0.304 Uiso 1 1 calc GR . . . .
H58B H 0.616035 0.806924 -0.110936 0.304 Uiso 1 1 calc GR . . . .
H58C H 0.598241 0.742926 -0.031688 0.304 Uiso 1 1 calc GR . . . .
C59 C 0.4844(11) 0.6362(11) -0.1097(10) 0.203(4) Uani 1 1 d . . . . .
H59A H 0.424407 0.596039 -0.077240 0.304 Uiso 1 1 calc GR . . . .
H59B H 0.568520 0.606099 -0.106815 0.304 Uiso 1 1 calc GR . . . .
H59C H 0.477252 0.636165 -0.162870 0.304 Uiso 1 1 calc GR . . . .


_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
In50 O54 2.100(3) . ?
In50 O53 2.105(3) . ?
In50 O49 2.114(3) . ?
In50 O1 2.147(4) 2_566 ?
In50 O46 2.170(3) 2_565 ?
In50 O55 2.187(4) . ?
In52 O54 2.102(3) 2_575 ?
In52 O8 2.134(3) 2_666 ?
In52 O53 2.072(3) . ?
In52 O3 2.184(3) 1_564 ?
In52 O45 2.165(3) 1_565 ?
In52 O51 2.212(4) . ?
O8 C7 1.251(6) . ?
O3 C2 1.256(5) . ?
O45 C44 1.242(6) . ?
O49 C47 1.270(5) . ?
O1 C2 1.264(6) . ?
O46 C44 1.255(5) . ?
C4 C12 1.414(6) . ?
C4 C2 1.489(7) . ?
C4 C5 1.379(7) . ?
O55 C56 1.246(13) . ?
C12 H12 0.9500 . ?
C12 C11 1.363(7) . ?
O48 C47 1.247(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.369(7) . ?
C44 C40 1.497(6) . ?
C11 C13 1.492(6) . ?
C11 C10 1.411(7) . ?
C6 C7 1.505(7) . ?
C6 C10 1.386(7) . ?
C17 C18 1.401(6) . ?
C17 C21 1.537(6) . ?
C17 C16 1.392(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.397(7) . ?
C34 C20 1.387(6) . ?
C40 C39 1.401(6) . ?
C40 C41 1.386(6) . ?
C35 C38 1.487(5) . ?
C35 C36 1.399(7) . ?
C18 H18 0.9500 . ?
C18 C13 1.407(7) . ?
C38 C39 1.388(6) . ?
C38 C43 1.385(6) . ?
C21 C28 1.532(7) . ?
C21 C20 1.526(6) . ?
C21 C22 1.538(7) . ?
C28 C29 1.426(8) . ?
C28 C33 1.363(8) . ?
C20 C19 1.399(7) . ?
C39 H39 0.9500 . ?
C16 C19 1.483(6) . ?
C16 C15 1.372(6) . ?
C42 C41 1.390(6) . ?
C42 C43 1.404(6) . ?
C42 C47 1.490(6) . ?
C7 O9 1.233(7) . ?
C41 H41 0.9500 . ?
C19 C37 1.384(7) . ?
C13 C14 1.386(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(6) . ?
C10 H10 0.9500 . ?
C22 C27 1.410(8) . ?
C22 C23 1.333(9) . ?
C43 H43 0.9500 . ?
C37 H37 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.379(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.370(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.308(10) . ?
C33 H33 0.9500 . ?
C33 C32 1.438(9) . ?
C27 H27 0.9500 . ?
C27 C26 1.376(9) . ?
C32 H32 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.413(11) . ?
C25 H25 0.9500 . ?
C25 C24 1.277(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.411(11) . ?
C24 H24 0.9500 . ?
C14 H14 0.9500 . ?
C56 H56 0.9500 . ?
C56 N57 1.333(14) . ?
N57 C58 1.430(15) . ?
N57 C59 1.608(15) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 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
O54 In50 O53 89.91(12) . . ?
O54 In50 O49 175.74(12) . . ?
O54 In50 O1 93.03(13) . 2_566 ?
O54 In50 O46 91.05(12) . 2_565 ?
O54 In50 O55 91.70(17) . . ?
O53 In50 O49 94.25(12) . . ?
O53 In50 O1 91.76(15) . 2_566 ?
O53 In50 O46 179.05(12) . 2_565 ?
O53 In50 O55 91.62(17) . . ?
O49 In50 O1 87.81(14) . 2_566 ?
O49 In50 O46 84.80(12) . 2_565 ?
O49 In50 O55 87.24(18) . . ?
O1 In50 O46 88.15(16) 2_566 2_565 ?
O1 In50 O55 174.19(17) 2_566 . ?
O46 In50 O55 88.39(17) 2_565 . ?
O54 In52 O8 173.71(13) 2_575 2_666 ?
O54 In52 O3 91.07(13) 2_575 1_564 ?
O54 In52 O45 89.24(12) 2_575 1_565 ?
O54 In52 O51 89.56(15) 2_575 . ?
O8 In52 O3 83.70(13) 2_666 1_564 ?
O8 In52 O45 87.03(13) 2_666 1_565 ?
O8 In52 O51 95.14(16) 2_666 . ?
O53 In52 O54 93.34(13) . 2_575 ?
O53 In52 O8 90.44(13) . 2_666 ?
O53 In52 O3 92.95(14) . 1_564 ?
O53 In52 O45 177.38(12) . 1_565 ?
O53 In52 O51 94.88(17) . . ?
O3 In52 O51 172.09(17) 1_564 . ?
O45 In52 O3 87.42(15) 1_565 1_564 ?
O45 In52 O51 84.71(18) 1_565 . ?
In50 O54 In52 121.53(15) . 2_575 ?
C7 O8 In52 121.1(4) . 2_666 ?
In52 O53 In50 136.96(15) . . ?
C2 O3 In52 134.4(3) . 1_546 ?
C44 O45 In52 139.4(3) . 1_545 ?
C47 O49 In50 124.7(3) . . ?
C2 O1 In50 137.4(3) . 2_566 ?
C44 O46 In50 131.5(3) . 2_565 ?
C12 C4 C2 119.9(4) . . ?
C5 C4 C12 119.6(5) . . ?
C5 C4 C2 120.6(4) . . ?
C56 O55 In50 120.4(6) . . ?
C4 C12 H12 119.5 . . ?
C11 C12 C4 121.0(4) . . ?
C11 C12 H12 119.5 . . ?
O3 C2 O1 125.4(5) . . ?
O3 C2 C4 118.1(4) . . ?
O1 C2 C4 116.5(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
O45 C44 O46 126.9(4) . . ?
O45 C44 C40 115.8(4) . . ?
O46 C44 C40 117.3(4) . . ?
C12 C11 C13 123.4(5) . . ?
C12 C11 C10 118.4(4) . . ?
C10 C11 C13 118.1(5) . . ?
C5 C6 C7 122.3(4) . . ?
C5 C6 C10 120.5(5) . . ?
C10 C6 C7 117.2(5) . . ?
C18 C17 C21 128.0(5) . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 C21 111.8(4) . . ?
C35 C34 H34 120.1 . . ?
C20 C34 H34 120.1 . . ?
C20 C34 C35 119.8(4) . . ?
C39 C40 C44 119.5(4) . . ?
C41 C40 C44 120.4(4) . . ?
C41 C40 C39 120.1(4) . . ?
C34 C35 C38 120.2(4) . . ?
C34 C35 C36 119.6(4) . . ?
C36 C35 C38 120.1(4) . . ?
C17 C18 H18 120.9 . . ?
C17 C18 C13 118.1(5) . . ?
C13 C18 H18 120.9 . . ?
C39 C38 C35 120.7(4) . . ?
C43 C38 C35 120.4(4) . . ?
C43 C38 C39 118.9(4) . . ?
C17 C21 C22 112.0(4) . . ?
C28 C21 C17 110.2(4) . . ?
C28 C21 C22 111.0(4) . . ?
C20 C21 C17 100.3(4) . . ?
C20 C21 C28 112.9(4) . . ?
C20 C21 C22 109.9(4) . . ?
C29 C28 C21 119.1(5) . . ?
C33 C28 C21 124.3(5) . . ?
C33 C28 C29 116.6(6) . . ?
C34 C20 C21 128.8(5) . . ?
C34 C20 C19 119.7(4) . . ?
C19 C20 C21 111.5(4) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 C40 120.5(4) . . ?
C38 C39 H39 119.7 . . ?
C17 C16 C19 107.9(4) . . ?
C15 C16 C17 121.4(4) . . ?
C15 C16 C19 130.7(5) . . ?
C41 C42 C43 119.3(4) . . ?
C41 C42 C47 121.1(4) . . ?
C43 C42 C47 119.6(4) . . ?
O8 C7 C6 116.6(5) . . ?
O9 C7 O8 124.2(6) . . ?
O9 C7 C6 119.2(5) . . ?
C40 C41 C42 119.9(4) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C20 C19 C16 108.4(4) . . ?
C37 C19 C20 121.2(4) . . ?
C37 C19 C16 130.4(4) . . ?
C18 C13 C11 118.8(5) . . ?
C14 C13 C11 121.1(4) . . ?
C14 C13 C18 120.0(4) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.9(4) . . ?
C37 C36 H36 119.6 . . ?
C11 C10 H10 119.8 . . ?
C6 C10 C11 120.5(5) . . ?
C6 C10 H10 119.8 . . ?
C27 C22 C21 118.8(5) . . ?
C23 C22 C21 124.7(5) . . ?
C23 C22 C27 116.4(6) . . ?
C38 C43 C42 121.2(4) . . ?
C38 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C19 C37 C36 118.7(5) . . ?
C19 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
C16 C15 H15 120.6 . . ?
C16 C15 C14 118.8(5) . . ?
C14 C15 H15 120.6 . . ?
O49 C47 C42 115.2(4) . . ?
O48 C47 O49 125.9(5) . . ?
O48 C47 C42 118.8(4) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.1(6) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(7) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(6) . . ?
C32 C31 H31 119.7 . . ?
C28 C33 H33 119.8 . . ?
C28 C33 C32 120.4(6) . . ?
C32 C33 H33 119.8 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.4(6) . . ?
C26 C27 H27 119.8 . . ?
C31 C32 C33 121.2(6) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C27 C26 H26 119.9 . . ?
C27 C26 C25 120.3(7) . . ?
C25 C26 H26 119.9 . . ?
C26 C25 H25 120.8 . . ?
C24 C25 C26 118.5(7) . . ?
C24 C25 H25 120.8 . . ?
C22 C23 H23 118.8 . . ?
C22 C23 C24 122.4(7) . . ?
C24 C23 H23 118.8 . . ?
C25 C24 C23 121.9(8) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.5(4) . . ?
C15 C14 H14 119.3 . . ?
O55 C56 H56 118.0 . . ?
O55 C56 N57 124.1(11) . . ?
N57 C56 H56 118.0 . . ?
C56 N57 C58 124.6(11) . . ?
C56 N57 C59 115.6(10) . . ?
C58 N57 C59 117.3(11) . . ?
N57 C58 H58A 109.5 . . ?
N57 C58 H58B 109.5 . . ?
N57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N57 C59 H59A 109.5 . . ?
N57 C59 H59B 109.5 . . ?
N57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.837 0.500 0.000 918.0 448.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
