# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_9_sqd
_database_code_depnum_ccdc_archive 'CCDC 1825681'
_audit_update_record             
;
2018-02-26 deposited with the CCDC.
2018-05-22 downloaded from the CCDC.
;
_audit_creation_date             2017-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C336 H192 In12 N16 O96)'
_chemical_formula_sum            'C84 H48 In3 O24 N4'
_chemical_formula_weight         1801.92
_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'
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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   21.3125(5)
_cell_length_b                   42.5673(11)
_cell_length_c                   12.9321(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.654(2)
_cell_angle_gamma                90
_cell_volume                     11693.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29666
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.7250
_cell_measurement_theta_min      3.4040
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3676
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            82481
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.263
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1169
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7933
_reflns_number_total             10322
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_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         0.551
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         10061
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0715
_refine_ls_restrained_S_all      1.054
_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)+(0.0585P)²+71.9657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1796
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C16(H16), C17(H17), C10(H10), C9(H9), C31(H31), C12(H12), C41(H41),
 C20(H20), C19(H19), C13(H13), C30(H30), C23(H23), C40(H40), C37(H37), C3(H3),
 C6(H6), C4(H4), C38(H38), C33(H33), C24(H24), C34(H34), C27(H27), C26(H26)
;
_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
In2 In 0.5000 0.59602(2) 0.2500 0.0600(2) Uani 1 2 d S T P . .
In1 In 0.13389(2) 0.34526(2) 0.55772(4) 0.0746(2) Uani 1 1 d . . . . .
O3 O 0.0266(2) 0.12041(11) 1.1047(4) 0.0773(13) Uani 1 1 d . . . . .
O12 O 0.4341(2) 0.55729(11) 0.2839(5) 0.0870(15) Uani 1 1 d . . . . .
O6 O 0.5562(2) 0.18434(12) 0.9719(4) 0.0812(13) Uani 1 1 d . . . . .
O5 O 0.5312(2) 0.14548(11) 1.0714(4) 0.0773(13) Uani 1 1 d . . . . .
O4 O 0.0804(2) 0.13126(11) 1.2485(4) 0.0806(13) Uani 1 1 d . . . . .
O8 O 0.1867(3) 0.35046(14) 0.4188(4) 0.0918(15) Uani 1 1 d . . . . .
N1 N 0.2546(2) 0.19285(14) 0.9184(5) 0.0808(18) Uani 1 1 d . . . . .
O11 O 0.4318(2) 0.57232(11) 0.1228(4) 0.0848(14) Uani 1 1 d . . . . .
O1 O 0.1946(3) 0.29945(16) 0.5734(5) 0.119(2) Uani 1 1 d . . . . .
O2 O 0.1298(4) 0.31277(16) 0.6904(5) 0.116(2) Uani 1 1 d . . . . .
C8 C 0.1195(3) 0.15042(15) 1.0923(6) 0.0696(17) Uani 1 1 d . . . . .
C15 C 0.4468(3) 0.17490(16) 0.9859(5) 0.0653(16) Uani 1 1 d . . . . .
C18 C 0.3187(3) 0.18654(17) 0.9401(5) 0.0712(18) Uani 1 1 d . . . . .
C36 C 0.3714(3) 0.52697(16) 0.1578(6) 0.079(2) Uani 1 1 d . . . . .
N2 N 0.2595(3) 0.44909(15) 0.0759(5) 0.097(2) Uani 1 1 d . . . . .
C42 C 0.0721(3) 0.13369(15) 1.1515(6) 0.0704(18) Uani 1 1 d . . . . .
C11 C 0.2086(3) 0.17819(15) 0.9785(6) 0.0694(18) Uani 1 1 d . . . . .
C2 C 0.1914(3) 0.26591(19) 0.7189(7) 0.090(3) Uani 1 1 d . . . . .
C7 C 0.1720(4) 0.26325(18) 0.8183(7) 0.089(2) Uani 1 1 d . . . . .
H7 H 0.1446 0.2781 0.8422 0.107 Uiso 1 1 calc R . . . .
O7 O 0.1249(3) 0.38830(17) 0.4498(5) 0.125(2) Uani 1 1 d . . . . .
C16 C 0.4020(3) 0.15328(17) 1.0131(5) 0.0737(18) Uani 1 1 d . . . . .
H16 H 0.4148 0.1350 1.0480 0.088 Uiso 1 1 calc R . . . .
C17 C 0.3389(3) 0.15880(16) 0.9887(6) 0.080(2) Uani 1 1 d . . . . .
H17 H 0.3095 0.1438 1.0048 0.096 Uiso 1 1 calc R . . . .
C35 C 0.4139(3) 0.55386(17) 0.1884(7) 0.078(2) Uani 1 1 d . . . . .
C10 C 0.1542(3) 0.16749(18) 0.9285(6) 0.079(2) Uani 1 1 d . . . . .
H10 H 0.1473 0.1692 0.8568 0.095 Uiso 1 1 calc R . . . .
C9 C 0.1095(3) 0.15405(16) 0.9860(7) 0.082(2) Uani 1 1 d . . . . .
H9 H 0.0716 0.1473 0.9524 0.098 Uiso 1 1 calc R . . . .
C31 C 0.2945(3) 0.42954(17) -0.0907(6) 0.078(2) Uani 1 1 d . . . . .
H31 H 0.3359 0.4355 -0.0728 0.093 Uiso 1 1 calc R . . . .
C32 C 0.2468(4) 0.43679(16) -0.0244(6) 0.078(2) Uani 1 1 d . . . . .
C12 C 0.2178(3) 0.17637(17) 1.0840(6) 0.079(2) Uani 1 1 d . . . . .
H12 H 0.2541 0.1848 1.1178 0.095 Uiso 1 1 calc R . . . .
C14 C 0.5160(3) 0.16789(17) 1.0101(5) 0.0678(17) Uani 1 1 d . . . . .
C41 C 0.3469(4) 0.52346(18) 0.0597(7) 0.091(2) Uani 1 1 d . . . . .
H41 H 0.3557 0.5385 0.0109 0.109 Uiso 1 1 calc R . . . .
C1 C 0.1709(4) 0.2951(3) 0.6589(8) 0.104(3) Uani 1 1 d . . . . .
C20 C 0.4274(3) 0.20193(17) 0.9374(6) 0.079(2) Uani 1 1 d . . . . .
H20 H 0.4570 0.2168 0.9210 0.095 Uiso 1 1 calc R . . . .
C19 C 0.3647(3) 0.20759(18) 0.9123(6) 0.086(2) Uani 1 1 d . . . . .
H19 H 0.3526 0.2258 0.8762 0.103 Uiso 1 1 calc R . . . .
C13 C 0.1735(3) 0.16204(17) 1.1414(6) 0.0780(19) Uani 1 1 d . . . . .
H13 H 0.1808 0.1604 1.2131 0.094 Uiso 1 1 calc R . . . .
C30 C 0.2794(4) 0.41390(17) -0.1804(6) 0.082(2) Uani 1 1 d . . . . .
H30 H 0.3110 0.4089 -0.2230 0.099 Uiso 1 1 calc R . . . .
C5 C 0.2331(3) 0.21694(17) 0.8466(6) 0.075(2) Uani 1 1 d . . . . .
C39 C 0.2969(4) 0.47541(16) 0.1014(6) 0.081(2) Uani 1 1 d . . . . .
C28 C 0.2030(7) 0.3842(3) -0.3044(9) 0.127(5) Uani 1 1 d . . . . .
C22 C 0.1895(4) 0.3956(2) 0.3100(6) 0.087(2) Uani 1 1 d . . . . .
O9 O 0.1431(5) 0.38045(18) -0.3251(6) 0.167(4) Uani 1 1 d . . . . .
C23 C 0.2306(4) 0.3829(2) 0.2468(7) 0.093(2) Uani 1 1 d . . . . .
H23 H 0.2436 0.3621 0.2564 0.112 Uiso 1 1 calc R . . . .
C40 C 0.3076(4) 0.49727(18) 0.0270(7) 0.096(3) Uani 1 1 d . . . . .
H40 H 0.2904 0.4953 -0.0411 0.115 Uiso 1 1 calc R . . . .
C37 C 0.3590(4) 0.50584(19) 0.2317(6) 0.098(3) Uani 1 1 d . . . . .
H37 H 0.3748 0.5089 0.3001 0.117 Uiso 1 1 calc R . . . .
C3 C 0.2311(4) 0.2434(2) 0.6844(7) 0.106(3) Uani 1 1 d . . . . .
H3 H 0.2442 0.2449 0.6177 0.128 Uiso 1 1 calc R . . . .
C6 C 0.1929(4) 0.23884(18) 0.8820(6) 0.083(2) Uani 1 1 d . . . . .
H6 H 0.1798 0.2372 0.9487 0.100 Uiso 1 1 calc R . . . .
C29 C 0.2182(4) 0.40515(17) -0.2103(7) 0.088(2) Uani 1 1 d . . . . .
C4 C 0.2523(3) 0.2181(2) 0.7489(7) 0.099(3) Uani 1 1 d . . . . .
H4 H 0.2786 0.2027 0.7252 0.119 Uiso 1 1 calc R . . . .
C25 C 0.2369(4) 0.4311(2) 0.1577(6) 0.089(2) Uani 1 1 d . . . . .
C38 C 0.3222(5) 0.47928(19) 0.2044(7) 0.105(3) Uani 1 1 d . . . . .
H38 H 0.3145 0.4643 0.2543 0.126 Uiso 1 1 calc R . . . .
C21 C 0.1648(4) 0.3768(2) 0.3966(7) 0.090(2) Uani 1 1 d . . . . .
C33 C 0.1855(4) 0.4288(2) -0.0548(8) 0.097(3) Uani 1 1 d . . . . .
H33 H 0.1534 0.4338 -0.0131 0.117 Uiso 1 1 calc R . . . .
C24 C 0.2538(4) 0.4008(2) 0.1670(6) 0.096(3) Uani 1 1 d . . . . .
H24 H 0.2803 0.3919 0.1215 0.115 Uiso 1 1 calc R . . . .
C34 C 0.1719(4) 0.4130(2) -0.1486(8) 0.105(3) Uani 1 1 d . . . . .
H34 H 0.1304 0.4079 -0.1694 0.126 Uiso 1 1 calc R . . . .
C27 C 0.1721(6) 0.4261(2) 0.2991(9) 0.143(5) Uani 1 1 d . . . . .
H27 H 0.1440 0.4347 0.3426 0.171 Uiso 1 1 calc R . . . .
C26 C 0.1961(5) 0.4443(2) 0.2240(8) 0.130(4) Uani 1 1 d . . . . .
H26 H 0.1850 0.4654 0.2176 0.156 Uiso 1 1 calc R . . . .
O10 O 0.2391(7) 0.3733(2) -0.3528(8) 0.197(6) 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
In2 O3 2.259(5) 3_554 ?
In2 O3 2.259(4) 4_556 ?
In2 O12 2.233(5) 2_655 ?
In2 O12 2.233(5) . ?
In2 O4 2.278(4) 3_554 ?
In2 O4 2.278(4) 4_556 ?
In2 O11 2.334(5) . ?
In2 O11 2.334(5) 2_655 ?
In2 C42 2.622(7) 4_556 ?
In2 C42 2.622(7) 3_554 ?
In1 O6 2.293(5) 8_455 ?
In1 O5 2.244(5) 8_455 ?
In1 O8 2.208(5) . ?
In1 O1 2.340(6) . ?
In1 O2 2.211(6) . ?
In1 O7 2.302(6) . ?
In1 C14 2.600(7) 8_455 ?
In1 O9 2.129(8) 1_556 ?
O3 In2 2.259(4) 3_446 ?
O3 C42 1.238(8) . ?
O12 C35 1.282(9) . ?
O6 In1 2.293(5) 8_556 ?
O6 C14 1.241(8) . ?
O5 In1 2.244(5) 8_556 ?
O5 C14 1.266(8) . ?
O4 In2 2.278(4) 3_446 ?
O4 C42 1.256(8) . ?
O8 C21 1.239(10) . ?
N1 C18 1.399(8) . ?
N1 C11 1.441(8) . ?
N1 C5 1.434(7) . ?
O11 C35 1.240(8) . ?
O1 C1 1.267(11) . ?
O2 C1 1.247(12) . ?
C8 C42 1.496(9) . ?
C8 C9 1.383(10) . ?
C8 C13 1.362(9) . ?
C15 C16 1.391(9) . ?
C15 C14 1.511(9) . ?
C15 C20 1.359(9) . ?
C18 C17 1.390(9) . ?
C18 C19 1.397(9) . ?
C36 C35 1.493(10) . ?
C36 C41 1.341(11) . ?
C36 C37 1.354(10) . ?
N2 C32 1.405(9) . ?
N2 C39 1.399(9) . ?
N2 C25 1.422(9) . ?
C42 In2 2.622(7) 3_446 ?
C11 C10 1.358(9) . ?
C11 C12 1.365(10) . ?
C2 C7 1.387(11) . ?
C2 C1 1.511(11) . ?
C2 C3 1.375(12) . ?
C7 H7 0.9300 . ?
C7 C6 1.377(10) . ?
O7 C21 1.237(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(9) . ?
C17 H17 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.380(9) . ?
C9 H9 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.415(10) . ?
C31 C30 1.353(10) . ?
C32 C33 1.377(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(9) . ?
C14 In1 2.600(7) 8_556 ?
C41 H41 0.9300 . ?
C41 C40 1.437(10) . ?
C20 H20 0.9300 . ?
C20 C19 1.370(9) . ?
C19 H19 0.9300 . ?
C13 H13 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.380(10) . ?
C5 C6 1.370(10) . ?
C5 C4 1.360(11) . ?
C39 C40 1.371(10) . ?
C39 C38 1.405(11) . ?
C28 O9 1.294(15) . ?
C28 C29 1.521(14) . ?
C28 O10 1.130(18) . ?
C22 C23 1.359(11) . ?
C22 C21 1.506(10) . ?
C22 C27 1.353(12) . ?
O9 In1 2.129(8) 1_554 ?
C23 H23 0.9300 . ?
C23 C24 1.405(11) . ?
C40 H40 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.405(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.413(10) . ?
C6 H6 0.9300 . ?
C29 C34 1.361(12) . ?
C4 H4 0.9300 . ?
C25 C24 1.340(11) . ?
C25 C26 1.390(11) . ?
C38 H38 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.396(12) . ?
C24 H24 0.9300 . ?
C34 H34 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.373(11) . ?
C26 H26 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
O3 In2 O3 125.3(2) 4_556 3_554 ?
O3 In2 O4 56.67(18) 4_556 4_556 ?
O3 In2 O4 86.81(18) 4_556 3_554 ?
O3 In2 O4 86.81(18) 3_554 4_556 ?
O3 In2 O4 56.67(18) 3_554 3_554 ?
O3 In2 O11 78.25(17) 3_554 . ?
O3 In2 O11 78.25(17) 4_556 2_655 ?
O3 In2 O11 126.94(17) 4_556 . ?
O3 In2 O11 126.94(17) 3_554 2_655 ?
O3 In2 C42 108.7(2) 4_556 3_554 ?
O3 In2 C42 108.7(2) 3_554 4_556 ?
O3 In2 C42 28.1(2) 3_554 3_554 ?
O3 In2 C42 28.1(2) 4_556 4_556 ?
O12 In2 O3 135.0(2) 2_655 4_556 ?
O12 In2 O3 88.36(19) 2_655 3_554 ?
O12 In2 O3 88.36(18) . 4_556 ?
O12 In2 O3 135.0(2) . 3_554 ?
O12 In2 O12 84.8(3) . 2_655 ?
O12 In2 O4 166.8(2) . 3_554 ?
O12 In2 O4 89.93(18) . 4_556 ?
O12 In2 O4 166.8(2) 2_655 4_556 ?
O12 In2 O4 89.93(18) 2_655 3_554 ?
O12 In2 O11 84.7(2) . 2_655 ?
O12 In2 O11 84.7(2) 2_655 . ?
O12 In2 O11 56.87(19) . . ?
O12 In2 O11 56.87(19) 2_655 2_655 ?
O12 In2 C42 87.30(19) 2_655 3_554 ?
O12 In2 C42 161.8(2) . 3_554 ?
O12 In2 C42 161.8(2) 2_655 4_556 ?
O12 In2 C42 87.30(19) . 4_556 ?
O4 In2 O4 97.6(2) 3_554 4_556 ?
O4 In2 O11 82.26(18) 3_554 2_655 ?
O4 In2 O11 134.75(18) 3_554 . ?
O4 In2 O11 134.75(18) 4_556 2_655 ?
O4 In2 O11 82.26(18) 4_556 . ?
O4 In2 C42 28.6(2) 4_556 4_556 ?
O4 In2 C42 28.6(2) 3_554 3_554 ?
O4 In2 C42 94.16(18) 3_554 4_556 ?
O4 In2 C42 94.16(18) 4_556 3_554 ?
O11 In2 O11 128.8(3) . 2_655 ?
O11 In2 C42 106.1(2) 2_655 4_556 ?
O11 In2 C42 104.5(2) . 4_556 ?
O11 In2 C42 106.1(2) . 3_554 ?
O11 In2 C42 104.5(2) 2_655 3_554 ?
C42 In2 C42 104.6(3) 3_554 4_556 ?
O6 In1 O1 87.5(2) 8_455 . ?
O6 In1 O7 97.0(2) 8_455 . ?
O6 In1 C14 28.52(18) 8_455 8_455 ?
O5 In1 O6 57.65(17) 8_455 8_455 ?
O5 In1 O1 132.50(19) 8_455 . ?
O5 In1 O7 82.8(2) 8_455 . ?
O5 In1 C14 29.13(19) 8_455 8_455 ?
O8 In1 O6 93.26(19) . 8_455 ?
O8 In1 O5 127.7(2) . 8_455 ?
O8 In1 O1 80.7(2) . . ?
O8 In1 O2 138.5(3) . . ?
O8 In1 O7 56.6(2) . . ?
O8 In1 C14 112.1(2) . 8_455 ?
O1 In1 C14 111.0(2) . 8_455 ?
O2 In1 O6 87.7(2) . 8_455 ?
O2 In1 O5 87.1(2) . 8_455 ?
O2 In1 O1 57.9(2) . . ?
O2 In1 O7 164.1(3) . . ?
O2 In1 C14 87.2(2) . 8_455 ?
O7 In1 O1 137.2(2) . . ?
O7 In1 C14 89.8(2) . 8_455 ?
O9 In1 O6 138.8(3) 1_556 8_455 ?
O9 In1 O5 81.6(3) 1_556 8_455 ?
O9 In1 O8 119.0(3) 1_556 . ?
O9 In1 O1 120.4(3) 1_556 . ?
O9 In1 O2 84.0(3) 1_556 . ?
O9 In1 O7 82.5(3) 1_556 . ?
O9 In1 C14 110.6(3) 1_556 8_455 ?
C42 O3 In2 92.4(4) . 3_446 ?
C35 O12 In2 93.6(4) . . ?
C14 O6 In1 89.6(4) . 8_556 ?
C14 O5 In1 91.2(4) . 8_556 ?
C42 O4 In2 91.1(4) . 3_446 ?
C21 O8 In1 94.1(6) . . ?
C18 N1 C11 120.3(5) . . ?
C18 N1 C5 121.5(5) . . ?
C5 N1 C11 117.6(5) . . ?
C35 O11 In2 90.0(5) . . ?
C1 O1 In1 86.5(6) . . ?
C1 O2 In1 92.9(6) . . ?
C9 C8 C42 120.3(7) . . ?
C13 C8 C42 120.9(7) . . ?
C13 C8 C9 118.7(6) . . ?
C16 C15 C14 119.6(6) . . ?
C20 C15 C16 119.2(6) . . ?
C20 C15 C14 121.2(6) . . ?
C17 C18 N1 121.1(6) . . ?
C17 C18 C19 117.6(6) . . ?
C19 C18 N1 121.4(6) . . ?
C41 C36 C35 121.2(7) . . ?
C41 C36 C37 120.7(7) . . ?
C37 C36 C35 118.1(8) . . ?
C32 N2 C25 115.8(6) . . ?
C39 N2 C32 125.4(6) . . ?
C39 N2 C25 118.5(7) . . ?
O3 C42 In2 59.4(3) . 3_446 ?
O3 C42 O4 119.4(6) . . ?
O3 C42 C8 120.1(7) . . ?
O4 C42 In2 60.3(3) . 3_446 ?
O4 C42 C8 120.3(7) . . ?
C8 C42 In2 170.5(5) . 3_446 ?
C10 C11 N1 118.6(6) . . ?
C10 C11 C12 120.3(6) . . ?
C12 C11 N1 121.0(6) . . ?
C7 C2 C1 116.6(9) . . ?
C3 C2 C7 118.7(7) . . ?
C3 C2 C1 124.5(9) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.7(8) . . ?
C6 C7 H7 119.7 . . ?
C21 O7 In1 89.7(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(6) . . ?
C17 C16 H16 119.8 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.7(6) . . ?
C16 C17 H17 119.7 . . ?
O12 C35 C36 119.4(7) . . ?
O11 C35 O12 119.3(7) . . ?
O11 C35 C36 121.2(8) . . ?
C11 C10 H10 120.6 . . ?
C11 C10 C9 118.9(7) . . ?
C9 C10 H10 120.6 . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.5(7) . . ?
C10 C9 H9 119.2 . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.6(7) . . ?
N2 C32 C31 123.2(7) . . ?
C33 C32 N2 117.6(8) . . ?
C33 C32 C31 118.9(7) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.7(7) . . ?
C13 C12 H12 119.6 . . ?
O6 C14 In1 61.9(3) . 8_556 ?
O6 C14 O5 121.6(6) . . ?
O6 C14 C15 120.0(6) . . ?
O5 C14 In1 59.7(3) . 8_556 ?
O5 C14 C15 118.4(6) . . ?
C15 C14 In1 177.9(5) . 8_556 ?
C36 C41 H41 118.7 . . ?
C36 C41 C40 122.5(8) . . ?
C40 C41 H41 118.7 . . ?
O1 C1 C2 116.7(10) . . ?
O2 C1 O1 122.5(9) . . ?
O2 C1 C2 120.7(9) . . ?
C15 C20 H20 119.6 . . ?
C15 C20 C19 120.8(6) . . ?
C19 C20 H20 119.6 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(6) . . ?
C20 C19 H19 119.4 . . ?
C8 C13 C12 119.7(7) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C31 C30 H30 119.1 . . ?
C31 C30 C29 121.8(8) . . ?
C29 C30 H30 119.1 . . ?
C6 C5 N1 116.4(7) . . ?
C4 C5 N1 121.6(7) . . ?
C4 C5 C6 121.9(6) . . ?
N2 C39 C38 119.0(7) . . ?
C40 C39 N2 120.1(7) . . ?
C40 C39 C38 120.9(7) . . ?
O9 C28 C29 112.4(14) . . ?
O10 C28 O9 122.7(13) . . ?
O10 C28 C29 125.0(13) . . ?
C23 C22 C21 121.1(8) . . ?
C27 C22 C23 120.3(8) . . ?
C27 C22 C21 118.5(9) . . ?
C28 O9 In1 105.5(9) . 1_554 ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(8) . . ?
C24 C23 H23 119.8 . . ?
C41 C40 H40 121.7 . . ?
C39 C40 C41 116.5(8) . . ?
C39 C40 H40 121.7 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.6(8) . . ?
C38 C37 H37 120.2 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(8) . . ?
C4 C3 H3 119.5 . . ?
C7 C6 H6 120.2 . . ?
C5 C6 C7 119.6(8) . . ?
C5 C6 H6 120.2 . . ?
C30 C29 C28 121.1(10) . . ?
C34 C29 C30 118.9(8) . . ?
C34 C29 C28 119.7(10) . . ?
C5 C4 C3 118.1(8) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C24 C25 N2 118.7(8) . . ?
C24 C25 C26 120.8(8) . . ?
C26 C25 N2 120.5(8) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 C39 119.7(7) . . ?
C37 C38 H38 120.2 . . ?
O8 C21 C22 120.3(9) . . ?
O7 C21 O8 119.6(8) . . ?
O7 C21 C22 120.0(9) . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.5(8) . . ?
C34 C33 H33 120.2 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.7(8) . . ?
C25 C24 H24 120.6 . . ?
C29 C34 C33 121.2(8) . . ?
C29 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C22 C27 H27 120.0 . . ?
C22 C27 C26 120.1(9) . . ?
C26 C27 H27 120.0 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.7(9) . . ?
C27 C26 H26 120.2 . . ?

_platon_squeeze_details          ?
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
_platon_squeeze_void_content
1 -0.001 -0.008 -0.004 20253 2901 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
