# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

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# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_0808_sq
_database_code_depnum_ccdc_archive 'CCDC 1830480'
_audit_update_record             
;
2018-03-16 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_audit_creation_date             2018-03-16
_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         '0.5(C88 H48 In2 N4 O16), H2 O, C2 H8 N'
_chemical_formula_sum            'C46 H34 In N3 O9'
_chemical_formula_weight         887.58
_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      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x+1/2, -y, -z+1/2'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x-1/2, y, z-1/2'
'x, -y, z-1/2'

_cell_length_a                   11.033(2)
_cell_length_b                   12.713(3)
_cell_length_c                   36.597(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5133.3(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6654
_cell_measurement_temperature    386(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.509
_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            Colorless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1808
_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  0.0600
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            47450
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         3.205
_diffrn_ambient_temperature      386.3
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_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                4124
_reflns_number_total             5862
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.414
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5862
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0895
_refine_ls_restrained_S_all      1.185
_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)+(0.1020P)²+15.8444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2413
_refine_ls_wR_factor_ref         0.2604
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N1-H1B
 0.85 with sigma of 0.02
 C6AA-H1B
 1.7 with sigma of 0.02
 H1A-H1B
 1.6 with sigma of 0.02
 N1-C4
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C4 \\sim N1 \\sim C6AA: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Rigid body (RIGU) restrains
 C4, N1, C6AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: O8AA(0.5) H8AA(0.5) H8AB(0.5) N1(0.5) H1A(0.5) H1B(0.5) C6AA(0.5)
 H6AA(0.5) H6AB(0.5) H6AC(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5)
6.a Riding coordinates:
 O8AA(H8AA,H8AB), N1(H1A,H1B), C4(H4A,H4B,H4C)
6.b Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C14(H14), C22(H22), C23(H23), C29(H29), C11(H11), C12(H12),
 C13(H13), C15(H15), C8(H8), C5(H5), C3(H3)
6.c Idealised Me refined as rotating group:
 C6AA(H6AA,H6AB,H6AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
In1 In 0.2500 1.0000 0.09723(2) 0.0463(2) Uani 1 2 d S T P . .
O2 O 0.1410(4) 0.9419(4) 0.14224(14) 0.0606(12) Uani 1 1 d . . . . .
N0AA N -0.2500 0.5000 0.1928(2) 0.061(2) Uani 1 2 d S T P . .
C3AA C -0.1215(5) 0.6525(5) 0.18951(18) 0.0519(15) Uani 1 1 d . . . . .
C4AA C 0.0112(6) 0.7938(5) 0.14764(19) 0.0529(15) Uani 1 1 d . . . . .
C0AA C -0.1849(7) 0.5740(6) 0.2495(2) 0.0637(19) Uani 1 1 d . . . . .
H0AA H -0.1385 0.6242 0.2616 0.076 Uiso 1 1 calc R . . . .
C1AA C -0.1885(6) 0.5735(6) 0.21171(19) 0.0579(16) Uani 1 1 d . . . . .
C14 C -0.0995(7) 0.6329(6) 0.1528(2) 0.069(2) Uani 1 1 d . . . . .
H14 H -0.1281 0.5712 0.1422 0.083 Uiso 1 1 calc R . . . .
O15 O 0.1076(5) 0.8517(5) 0.09316(15) 0.0753(15) Uani 1 1 d . . . . .
C19 C 0.0906(5) 0.8661(5) 0.12580(19) 0.0515(15) Uani 1 1 d . . . . .
C22 C -0.0112(6) 0.8137(6) 0.1842(2) 0.0604(17) Uani 1 1 d . . . . .
H22 H 0.0203 0.8737 0.1951 0.073 Uiso 1 1 calc R . . . .
C23 C -0.0355(7) 0.7045(6) 0.1316(2) 0.066(2) Uani 1 1 d . . . . .
H23 H -0.0241 0.6922 0.1068 0.080 Uiso 1 1 calc R . . . .
C29 C -0.0795(6) 0.7451(6) 0.20415(19) 0.0589(17) Uani 1 1 d . . . . .
H29 H -0.0981 0.7614 0.2283 0.071 Uiso 1 1 calc R . . . .
C5AA C -0.2500 0.5000 0.2695(3) 0.064(3) Uani 1 2 d S T P . .
O8 O 0.1254(5) 1.1586(5) 0.10220(16) 0.0782(16) Uani 1 1 d . . . . .
O9 O 0.1427(5) 1.0605(4) 0.05362(14) 0.0703(14) Uani 1 1 d . . . . .
C2AA C 0.0234(7) 1.2146(6) 0.0483(2) 0.0635(18) Uani 1 1 d . . . . .
C16 C 0.0993(6) 1.1399(6) 0.0688(2) 0.0612(18) Uani 1 1 d . . . . .
C10 C -0.1180(7) 1.3505(6) 0.00661(19) 0.066(2) Uani 1 1 d . . . . .
C11 C -0.0171(8) 1.1846(6) 0.0138(2) 0.078(2) Uani 1 1 d . . . . .
H11 H 0.0047 1.1193 0.0044 0.093 Uiso 1 1 calc R . . . .
C12 C -0.0897(8) 1.2517(6) -0.0069(2) 0.076(2) Uani 1 1 d . . . . .
H12 H -0.1189 1.2303 -0.0296 0.091 Uiso 1 1 calc R . . . .
C13 C -0.0753(9) 1.3801(6) 0.0415(2) 0.085(3) Uani 1 1 d . . . . .
H13 H -0.0917 1.4468 0.0506 0.102 Uiso 1 1 calc R . . . .
C15 C -0.0102(9) 1.3104(7) 0.0614(2) 0.086(3) Uani 1 1 d . . . . .
H15 H 0.0125 1.3287 0.0851 0.104 Uiso 1 1 calc R . . . .
N5AA N -0.2500 1.5000 0.0032(2) 0.072(3) Uani 1 2 d S T P . .
C8 C -0.1889(7) 1.4232(6) -0.0532(2) 0.068(2) Uani 1 1 d . . . . .
H8 H -0.1476 1.3698 -0.0653 0.081 Uiso 1 1 calc R . . . .
C9 C -0.1894(7) 1.4260(5) -0.0154(2) 0.0654(19) Uani 1 1 d . . . . .
C2 C -0.2500 1.5000 -0.1136(3) 0.064(3) Uani 1 2 d S T P . .
C5 C -0.2468(7) 1.4065(6) -0.1325(2) 0.068(2) Uani 1 1 d . . . . .
H5 H -0.2450 1.3430 -0.1198 0.082 Uiso 1 1 calc R . . . .
C8AA C -0.2500 1.5000 -0.0731(3) 0.068(3) Uani 1 2 d S T P . .
C3 C -0.2464(7) 1.4068(6) -0.1704(2) 0.071(2) Uani 1 1 d . . . . .
H3 H -0.2437 1.3432 -0.1830 0.085 Uiso 1 1 calc R . . . .
C7AA C -0.2500 1.5000 -0.1901(3) 0.064(3) Uani 1 2 d S T P . .
O8AA O 0.1920(16) 1.1471(12) 0.2049(5) 0.145(7) Uani 0.5 1 d . . . . .
H8AA H 0.2222 1.0949 0.2162 0.217 Uiso 0.5 1 d R . . . .
H8AB H 0.1160 1.1412 0.2081 0.217 Uiso 0.5 1 d R . . . .
N1 N -0.0380(16) 1.1565(16) 0.1713(6) 0.122(5) Uani 0.5 1 d D U . . .
H1A H -0.0198 1.1309 0.1924 0.146 Uiso 0.5 1 d DR . . . .
H1B H -0.0087 1.1549 0.1498 0.146 Uiso 0.5 1 d DR . . . .
C6AA C -0.0538(18) 1.2657(18) 0.1713(7) 0.110(6) Uani 0.5 1 d D U . . .
H6AA H -0.0121 1.2955 0.1507 0.166 Uiso 0.5 1 calc GR . . . .
H6AB H -0.0214 1.2946 0.1935 0.166 Uiso 0.5 1 calc GR . . . .
H6AC H -0.1386 1.2818 0.1697 0.166 Uiso 0.5 1 calc GR . . . .
C4 C -0.145(2) 1.102(3) 0.1521(8) 0.169(9) Uani 0.5 1 d D U . . .
H4A H -0.2062 1.1541 0.1476 0.254 Uiso 0.5 1 d R . . . .
H4B H -0.1759 1.0490 0.1681 0.254 Uiso 0.5 1 d R . . . .
H4C H -0.1203 1.0709 0.1294 0.254 Uiso 0.5 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O2 2.169(5) . ?
In1 O2 2.170(5) 2_575 ?
In1 O15 2.458(5) . ?
In1 O15 2.458(5) 2_575 ?
In1 C19 2.662(6) . ?
In1 C19 2.662(6) 2_575 ?
In1 O8 2.447(5) 2_575 ?
In1 O8 2.447(5) . ?
In1 O9 2.130(5) 2_575 ?
In1 O9 2.130(5) . ?
In1 C16 2.649(6) . ?
In1 C16 2.649(6) 2_575 ?
O2 C19 1.265(8) . ?
N0AA C1AA 1.347(8) 2_465 ?
N0AA C1AA 1.347(8) . ?
C3AA C1AA 1.489(9) . ?
C3AA C14 1.389(9) . ?
C3AA C29 1.373(9) . ?
C4AA C19 1.501(9) . ?
C4AA C22 1.384(10) . ?
C4AA C23 1.377(10) . ?
C0AA C1AA 1.383(10) . ?
C0AA C5AA 1.392(8) . ?
C14 C23 1.387(10) . ?
O15 C19 1.223(8) . ?
C22 C29 1.365(9) . ?
C5AA C0AA 1.392(8) 2_465 ?
C5AA C7AA 1.481(14) 7_546 ?
O8 C16 1.280(9) . ?
O9 C16 1.248(9) . ?
C2AA C16 1.470(9) . ?
C2AA C11 1.395(11) . ?
C2AA C15 1.360(10) . ?
C10 C12 1.386(10) . ?
C10 C13 1.410(11) . ?
C10 C9 1.482(9) . ?
C11 C12 1.394(9) . ?
C13 C15 1.356(10) . ?
N5AA C9 1.340(8) 2_485 ?
N5AA C9 1.340(8) . ?
C8 C9 1.382(10) . ?
C8 C8AA 1.392(9) . ?
C2 C5 1.376(9) . ?
C2 C5 1.376(9) 2_485 ?
C2 C8AA 1.482(15) . ?
C5 C3 1.390(11) . ?
C8AA C8 1.392(9) 2_485 ?
C3 C7AA 1.386(10) . ?
C7AA C5AA 1.481(14) 7_565 ?
C7AA C3 1.386(10) 2_485 ?
N1 C6AA 1.40(2) . ?
N1 C4 1.533(18) . ?

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
O2 In1 O2 81.2(3) . 2_575 ?
O2 In1 O15 55.29(18) 2_575 2_575 ?
O2 In1 O15 131.40(18) 2_575 . ?
O2 In1 O15 131.40(18) . 2_575 ?
O2 In1 O15 55.29(18) . . ?
O2 In1 C19 28.1(2) 2_575 2_575 ?
O2 In1 C19 28.1(2) . . ?
O2 In1 C19 106.6(2) 2_575 . ?
O2 In1 C19 106.6(2) . 2_575 ?
O2 In1 O8 84.99(19) 2_575 2_575 ?
O2 In1 O8 84.99(19) . . ?
O2 In1 O8 88.53(19) . 2_575 ?
O2 In1 O8 88.53(19) 2_575 . ?
O2 In1 C16 100.3(2) 2_575 2_575 ?
O2 In1 C16 100.3(2) . . ?
O2 In1 C16 114.7(2) . 2_575 ?
O2 In1 C16 114.7(2) 2_575 . ?
O15 In1 O15 173.1(2) 2_575 . ?
O15 In1 C19 159.5(2) 2_575 . ?
O15 In1 C19 27.27(18) . . ?
O15 In1 C19 27.27(18) 2_575 2_575 ?
O15 In1 C19 159.5(2) . 2_575 ?
O15 In1 C16 82.1(2) 2_575 . ?
O15 In1 C16 95.2(2) 2_575 2_575 ?
O15 In1 C16 95.2(2) . . ?
O15 In1 C16 82.1(2) . 2_575 ?
C19 In1 C19 133.7(3) . 2_575 ?
O8 In1 O15 106.1(2) 2_575 2_575 ?
O8 In1 O15 106.1(2) . . ?
O8 In1 O15 74.4(2) . 2_575 ?
O8 In1 O15 74.4(2) 2_575 . ?
O8 In1 C19 79.3(2) . 2_575 ?
O8 In1 C19 79.3(2) 2_575 . ?
O8 In1 C19 97.3(2) 2_575 2_575 ?
O8 In1 C19 97.3(2) . . ?
O8 In1 O8 171.5(3) 2_575 . ?
O8 In1 C16 28.7(2) . . ?
O8 In1 C16 159.3(3) 2_575 . ?
O8 In1 C16 159.3(3) . 2_575 ?
O8 In1 C16 28.7(2) 2_575 2_575 ?
O9 In1 O2 112.6(2) 2_575 2_575 ?
O9 In1 O2 112.6(2) . . ?
O9 In1 O2 138.9(2) . 2_575 ?
O9 In1 O2 138.9(2) 2_575 . ?
O9 In1 O15 91.9(2) . 2_575 ?
O9 In1 O15 82.9(2) . . ?
O9 In1 O15 91.9(2) 2_575 . ?
O9 In1 O15 82.9(2) 2_575 2_575 ?
O9 In1 C19 115.5(2) 2_575 . ?
O9 In1 C19 99.1(2) . . ?
O9 In1 C19 99.1(2) 2_575 2_575 ?
O9 In1 C19 115.5(2) . 2_575 ?
O9 In1 O8 131.69(19) . 2_575 ?
O9 In1 O8 56.39(19) . . ?
O9 In1 O8 56.39(19) 2_575 2_575 ?
O9 In1 O8 131.69(19) 2_575 . ?
O9 In1 O9 83.0(3) 2_575 . ?
O9 In1 C16 107.3(2) 2_575 . ?
O9 In1 C16 107.2(2) . 2_575 ?
O9 In1 C16 27.7(2) . . ?
O9 In1 C16 27.7(2) 2_575 2_575 ?
C16 In1 C19 99.7(2) . . ?
C16 In1 C19 99.7(2) 2_575 2_575 ?
C16 In1 C19 98.0(2) 2_575 . ?
C16 In1 C19 98.0(2) . 2_575 ?
C16 In1 C16 133.7(4) . 2_575 ?
C19 O2 In1 98.2(4) . . ?
C1AA N0AA C1AA 118.0(9) 2_465 . ?
C14 C3AA C1AA 119.6(6) . . ?
C29 C3AA C1AA 122.2(6) . . ?
C29 C3AA C14 118.2(6) . . ?
C22 C4AA C19 120.5(6) . . ?
C23 C4AA C19 119.8(6) . . ?
C23 C4AA C22 119.7(6) . . ?
C1AA C0AA C5AA 120.5(7) . . ?
N0AA C1AA C3AA 115.9(6) . . ?
N0AA C1AA C0AA 122.2(6) . . ?
C0AA C1AA C3AA 121.9(6) . . ?
C23 C14 C3AA 120.7(7) . . ?
C19 O15 In1 85.7(4) . . ?
O2 C19 In1 53.8(3) . . ?
O2 C19 C4AA 118.0(6) . . ?
C4AA C19 In1 170.7(5) . . ?
O15 C19 In1 67.1(4) . . ?
O15 C19 O2 120.7(6) . . ?
O15 C19 C4AA 121.2(6) . . ?
C29 C22 C4AA 119.9(7) . . ?
C4AA C23 C14 119.6(7) . . ?
C22 C29 C3AA 121.7(7) . . ?
C0AA C5AA C0AA 116.6(9) . 2_465 ?
C0AA C5AA C7AA 121.7(5) 2_465 7_546 ?
C0AA C5AA C7AA 121.7(5) . 7_546 ?
C16 O8 In1 84.4(4) . . ?
C16 O9 In1 100.0(5) . . ?
C11 C2AA C16 117.8(7) . . ?
C15 C2AA C16 123.6(7) . . ?
C15 C2AA C11 118.5(7) . . ?
O8 C16 In1 66.9(4) . . ?
O8 C16 C2AA 119.6(7) . . ?
O9 C16 In1 52.4(3) . . ?
O9 C16 O8 119.2(6) . . ?
O9 C16 C2AA 121.1(7) . . ?
C2AA C16 In1 172.5(6) . . ?
C12 C10 C13 119.4(6) . . ?
C12 C10 C9 120.8(7) . . ?
C13 C10 C9 119.8(6) . . ?
C12 C11 C2AA 120.7(7) . . ?
C10 C12 C11 119.3(7) . . ?
C15 C13 C10 119.3(7) . . ?
C13 C15 C2AA 122.7(8) . . ?
C9 N5AA C9 118.8(9) . 2_485 ?
C9 C8 C8AA 120.1(7) . . ?
N5AA C9 C10 116.3(7) . . ?
N5AA C9 C8 122.0(6) . . ?
C8 C9 C10 121.7(6) . . ?
C5 C2 C5 119.7(9) 2_485 . ?
C5 C2 C8AA 120.2(5) 2_485 . ?
C5 C2 C8AA 120.2(5) . . ?
C2 C5 C3 120.0(7) . . ?
C8 C8AA C8 117.0(10) . 2_485 ?
C8 C8AA C2 121.5(5) . . ?
C8 C8AA C2 121.5(5) 2_485 . ?
C7AA C3 C5 121.4(7) . . ?
C3 C7AA C5AA 121.2(5) 2_485 7_565 ?
C3 C7AA C5AA 121.2(5) . 7_565 ?
C3 C7AA C3 117.6(10) 2_485 . ?
C6AA N1 C4 110(2) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 1 0 1.602
1 1 1 2.507
4 1 1 7.596
5 1 1 9.424
1 2 1 3.741
3 4 1 8.517
0 0 2 1.113
1 0 2 2.155
0 1 2 1.951
1 1 2 2.686
0 2 2 3.393
1 1 3 2.960
3 1 3 6.011
1 2 3 4.059
3 2 3 6.625
0 0 4 2.226
1 0 4 2.892
3 0 4 5.978
0 1 4 2.743
4 1 5 8.076
5 1 5 9.818
0 1 6 3.705
0 3 6 5.861
1 1 7 4.602
4 0 8 8.653
0 3 8 6.564
0 4 8 7.825
1 1 9 5.580
0 3 10 7.371
3 1 11 8.437
1 1 13 7.657
2 1 15 9.305

_platon_squeeze_details          
;
TITL 0808 in Pcca #54
CELL   11.0330   12.7130   36.5980     90.00     90.00     90.00
SPGR Pcca
# Solvent Accessible Volume =     771.2
# Electrons Found in S.A.V. =     132.9
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.750 1.012 0.063 !       2.94 eA-3
C102 0.750 1.002 0.023 !       1.84 eA-3
Q103 0.860 0.026 0.116 !       1.71 eA-3
C104 0.688 0.092 0.062 !       1.57 eA-3
Q105 0.204 0.049 0.086 !       1.32 eA-3
C106 0.849 0.989 0.086 !       1.21 eA-3
Q107 0.782 0.043 0.104 !       1.00 eA-3
C108 0.372 0.987 0.257 !       0.87 eA-3
Q109 0.872 0.099 0.197 !       0.85 eA-3
C110 0.672 0.926 0.230 !       0.84 eA-3
C111 0.276 0.888 0.422 !       0.83 eA-3
Q112 0.797 0.944 0.251 !       0.83 eA-3
C113 0.218 0.052 0.493 !       0.81 eA-3
C114 0.719 0.992 0.241 !       0.78 eA-3
Q115 0.688 0.026 0.400 !       0.76 eA-3
Q116 0.014 0.273 0.303 !       0.75 eA-3
Q117 0.297 0.982 0.116 !       0.71 eA-3
Q118 0.188 0.181 0.229 !       0.69 eA-3
C119 0.640 0.116 0.084 !       0.65 eA-3
Q120 0.077 0.240 0.308 !       0.64 eA-3
Q121 0.907 0.268 0.157 !       0.63 eA-3
Q122 0.408 0.813 0.196 !       0.63 eA-3
Q123 0.516 0.689 0.219 !       0.63 eA-3
Q124 0.221 0.964 0.228 !       0.61 eA-3
Q125 0.682 0.099 0.008 !       0.60 eA-3
Q126 0.518 0.773 0.313 !       0.59 eA-3
Q127 0.797 0.095 0.277 !       0.59 eA-3
Q128 0.876 0.885 0.351 !       0.57 eA-3
Q129 0.206 0.146 0.196 !       0.56 eA-3
Q130 0.283 0.951 0.299 !       0.55 eA-3
Q131 0.185 0.195 0.446 !       0.54 eA-3
Q132 0.690 0.962 0.296 !       0.53 eA-3
Q133 0.472 0.299 0.265 !       0.52 eA-3
Q134 0.718 0.857 0.007 !       0.52 eA-3
Q135 0.621 0.964 0.274 !       0.51 eA-3
Q136 0.922 0.309 0.149 !       0.50 eA-3
;
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 -0.018 0.000 0.250 76 9 ' '
2 0.000 0.400 0.250 7 0 ' '
3 -0.015 0.000 0.750 76 9 ' '
4 0.000 0.600 0.750 7 0 ' '
5 0.250 1.000 0.443 139 29 ' '
6 0.250 0.000 0.943 139 29 ' '
7 0.500 0.600 0.250 7 0 ' '
8 0.500 0.400 0.750 7 0 ' '
9 0.750 0.000 0.057 139 29 ' '
10 0.750 1.000 0.557 139 29 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
