# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2401310'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan University
China
;
_audit_update_record             
;
2024-11-08 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H12 In2 N3 O14 P2, 0.5(H2 O)'
_chemical_formula_sum            'C9 H13 In2 N3 O14.50 P2'
_chemical_formula_weight         686.80
_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'
P P 0.1023 0.0942 '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                   8.7050(2)
_cell_length_b                   10.4508(3)
_cell_length_c                   12.1060(3)
_cell_angle_alpha                107.8880(10)
_cell_angle_beta                 103.6910(10)
_cell_angle_gamma                104.0460(10)
_cell_volume                     957.24(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    2.658
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1340 before and 0.0654 after correction.
The Ratio of minimum to maximum transmission is 0.9020.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42147
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         2.178
_diffrn_ambient_temperature      300.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3773
_reflns_number_total             4413
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.445
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0134P)²+1.3872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0508
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O15(0.5) H15A(0.5) H15B(0.5)
3.a Riding coordinates:
 P1(H1), O15(H15A,H15B)
3.b Ternary CH refined with riding coordinates:
 C5(H5)
3.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
3.d Aromatic/amide H refined with riding coordinates:
 N2(H2A), N3(H3), C8(H8), C9(H9)
3.e Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 -0.07600(2) 0.35623(2) 0.63219(2) 0.01536(6) Uani 1 1 d . . . . .
In2 In 0.54344(2) 0.64006(2) 0.87442(2) 0.01514(6) Uani 1 1 d . . . . .
P1 P 0.20817(9) 0.42809(8) 0.90155(7) 0.01610(15) Uani 1 1 d . . . . .
H1 H 0.125566 0.464999 0.976857 0.012(7) Uiso 1 1 d R . . . .
P2 P 0.25314(9) 0.59385(8) 0.61852(7) 0.01628(15) Uani 1 1 d . . . . .
H2 H 0.194(4) 0.682(3) 0.683(3) 0.016(8) Uiso 1 1 d . . . . .
O1 O 0.0776(3) 0.3274(2) 0.7782(2) 0.0267(5) Uani 1 1 d . . . . .
O2 O 0.3129(3) 0.5650(2) 0.8991(2) 0.0248(5) Uani 1 1 d . . . . .
O3 O 0.3130(3) 0.3473(2) 0.95065(19) 0.0227(5) Uani 1 1 d . . . . .
O4 O 0.1255(2) 0.4458(2) 0.5790(2) 0.0215(5) Uani 1 1 d . . . . .
O5 O 0.4279(3) 0.6077(2) 0.69133(19) 0.0238(5) Uani 1 1 d . . . . .
O6 O 0.2615(3) 0.6303(3) 0.5078(2) 0.0265(5) Uani 1 1 d . . . . .
O7 O 0.5623(3) 0.4240(2) 0.7945(2) 0.0218(5) Uani 1 1 d . . . . .
O8 O 0.7152(3) 0.3139(2) 0.7054(2) 0.0215(5) Uani 1 1 d . . . . .
O9 O 0.7804(3) 0.6807(2) 0.8344(2) 0.0227(5) Uani 1 1 d . . . . .
O10 O 0.9365(3) 0.5708(2) 0.7489(2) 0.0248(5) Uani 1 1 d . . . . .
O11 O 0.5653(3) 0.8517(2) 0.9792(2) 0.0276(5) Uani 1 1 d . . . . .
O12 O 0.4601(4) 0.9350(3) 0.8409(2) 0.0403(7) Uani 1 1 d . . . . .
O13 O -0.0773(3) 0.1606(2) 0.5097(2) 0.0232(5) Uani 1 1 d . . . . .
O14 O -0.3533(3) 0.0441(3) 0.4404(2) 0.0308(6) Uani 1 1 d . . . . .
N1 N -0.3603(3) -0.1353(3) 0.2335(2) 0.0226(6) Uani 1 1 d . . . . .
H1A H -0.352205 -0.207162 0.175074 0.027 Uiso 1 1 calc GR . . . .
H1B H -0.405445 -0.082810 0.199384 0.027 Uiso 1 1 calc GR . . . .
H1C H -0.425197 -0.170140 0.271610 0.027 Uiso 1 1 calc GR . . . .
N2 N 0.1847(3) 0.2194(3) 0.4110(3) 0.0305(7) Uani 1 1 d . . . . .
H2A H 0.138957 0.280261 0.440137 0.037 Uiso 1 1 calc R . . . .
N3 N 0.3713(4) 0.1275(4) 0.3838(4) 0.0510(10) Uani 1 1 d . . . . .
H3 H 0.467328 0.116343 0.390727 0.061 Uiso 1 1 calc R . . . .
C1 C 0.6858(3) 0.4236(3) 0.7583(3) 0.0172(6) Uani 1 1 d . . . . .
C2 C 0.8110(3) 0.5718(3) 0.7817(3) 0.0177(6) Uani 1 1 d . . . . .
C3 C 0.5063(4) 0.9394(3) 0.9463(3) 0.0228(7) Uani 1 1 d . . . . .
C4 C -0.2130(4) 0.0611(3) 0.4324(3) 0.0188(6) Uani 1 1 d . . . . .
C5 C -0.1899(4) -0.0445(3) 0.3243(3) 0.0200(6) Uani 1 1 d . . . . .
H5 H -0.135597 -0.105393 0.353726 0.024 Uiso 1 1 calc R . . . .
C6 C -0.0864(4) 0.0249(4) 0.2580(3) 0.0268(7) Uani 1 1 d . . . . .
H6A H -0.109996 -0.045997 0.176719 0.032 Uiso 1 1 calc R . . . .
H6B H -0.123944 0.101546 0.246729 0.032 Uiso 1 1 calc R . . . .
C7 C 0.0989(4) 0.0839(4) 0.3223(3) 0.0259(7) Uani 1 1 d . . . . .
C8 C 0.2188(5) 0.0264(4) 0.3061(4) 0.0456(11) Uani 1 1 d . . . . .
H8 H 0.201314 -0.065159 0.251993 0.055 Uiso 1 1 calc R . . . .
C9 C 0.3479(4) 0.2421(5) 0.4450(4) 0.0410(10) Uani 1 1 d . . . . .
H9 H 0.431712 0.326229 0.503014 0.049 Uiso 1 1 calc R . . . .
O15 O 0.1772(10) -0.2015(9) 0.0141(8) 0.111(4) Uani 0.5 1 d . . P . .
H15A H 0.238422 -0.187257 -0.029199 0.166 Uiso 0.5 1 d R . P . .
H15B H 0.147642 -0.128117 0.033021 0.166 Uiso 0.5 1 d R . 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
In1 O1 2.100(2) . ?
In1 O4 2.116(2) . ?
In1 O6 2.112(2) 2_566 ?
In1 O8 2.2127(19) 1_455 ?
In1 O10 2.214(2) 1_455 ?
In1 O13 2.121(2) . ?
In2 O2 2.097(2) . ?
In2 O3 2.135(2) 2_667 ?
In2 O5 2.088(2) . ?
In2 O7 2.230(2) . ?
In2 O9 2.201(2) . ?
In2 O11 2.120(2) . ?
P1 H1 1.3137 . ?
P1 O1 1.510(2) . ?
P1 O2 1.511(2) . ?
P1 O3 1.525(2) . ?
P2 H2 1.30(3) . ?
P2 O4 1.522(2) . ?
P2 O5 1.514(2) . ?
P2 O6 1.515(2) . ?
O7 C1 1.253(3) . ?
O8 C1 1.248(3) . ?
O9 C2 1.247(3) . ?
O10 C2 1.248(3) . ?
O11 C3 1.273(4) . ?
O12 C3 1.226(4) . ?
O13 C4 1.278(4) . ?
O14 C4 1.221(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C5 1.488(4) . ?
N2 H2A 0.8600 . ?
N2 C7 1.374(4) . ?
N2 C9 1.320(4) . ?
N3 H3 0.8600 . ?
N3 C8 1.371(5) . ?
N3 C9 1.292(5) . ?
C1 C2 1.560(4) . ?
C3 C3 1.559(6) 2_677 ?
C4 C5 1.523(4) . ?
C5 H5 0.9800 . ?
C5 C6 1.538(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.488(4) . ?
C7 C8 1.349(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
O15 H15A 0.8500 . ?
O15 H15B 0.8500 . ?

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 O4 94.51(9) . . ?
O1 In1 O6 171.25(9) . 2_566 ?
O1 In1 O8 89.01(9) . 1_455 ?
O1 In1 O10 94.11(9) . 1_455 ?
O1 In1 O13 88.85(9) . . ?
O4 In1 O8 166.82(8) . 1_455 ?
O4 In1 O10 91.61(8) . 1_455 ?
O4 In1 O13 83.23(8) . . ?
O6 In1 O4 94.23(8) 2_566 . ?
O6 In1 O8 82.59(8) 2_566 1_455 ?
O6 In1 O10 86.18(9) 2_566 1_455 ?
O6 In1 O13 91.65(9) 2_566 . ?
O8 In1 O10 75.45(7) 1_455 1_455 ?
O13 In1 O8 109.58(8) . 1_455 ?
O13 In1 O10 174.24(8) . 1_455 ?
O2 In2 O3 93.32(9) . 2_667 ?
O2 In2 O7 95.06(8) . . ?
O2 In2 O9 170.37(8) . . ?
O2 In2 O11 89.12(9) . . ?
O3 In2 O7 87.01(8) 2_667 . ?
O3 In2 O9 86.76(8) 2_667 . ?
O5 In2 O2 92.88(8) . . ?
O5 In2 O3 170.11(8) . 2_667 ?
O5 In2 O7 84.78(9) . . ?
O5 In2 O9 85.84(8) . . ?
O5 In2 O11 105.14(9) . . ?
O9 In2 O7 75.32(7) . . ?
O11 In2 O3 82.65(8) . 2_667 ?
O11 In2 O7 169.05(8) . . ?
O11 In2 O9 100.43(8) . . ?
O1 P1 H1 106.6 . . ?
O1 P1 O2 113.49(13) . . ?
O1 P1 O3 108.97(13) . . ?
O2 P1 H1 106.5 . . ?
O2 P1 O3 113.36(12) . . ?
O3 P1 H1 107.5 . . ?
O4 P2 H2 105.3(13) . . ?
O5 P2 H2 112.1(13) . . ?
O5 P2 O4 112.52(13) . . ?
O5 P2 O6 108.68(12) . . ?
O6 P2 H2 107.2(14) . . ?
O6 P2 O4 110.94(13) . . ?
P1 O1 In1 134.01(14) . . ?
P1 O2 In2 136.75(13) . . ?
P1 O3 In2 137.66(13) . 2_667 ?
P2 O4 In1 136.02(13) . . ?
P2 O5 In2 133.48(13) . . ?
P2 O6 In1 131.67(12) . 2_566 ?
C1 O7 In2 114.47(18) . . ?
C1 O8 In1 113.70(18) . 1_655 ?
C2 O9 In2 115.32(19) . . ?
C2 O10 In1 114.27(19) . 1_655 ?
C3 O11 In2 130.3(2) . . ?
C4 O13 In1 122.55(18) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C5 N1 H1A 109.5 . . ?
C5 N1 H1B 109.5 . . ?
C5 N1 H1C 109.5 . . ?
C7 N2 H2A 125.1 . . ?
C9 N2 H2A 125.1 . . ?
C9 N2 C7 109.9(3) . . ?
C8 N3 H3 125.4 . . ?
C9 N3 H3 125.4 . . ?
C9 N3 C8 109.3(3) . . ?
O7 C1 C2 117.0(3) . . ?
O8 C1 O7 124.9(3) . . ?
O8 C1 C2 118.1(2) . . ?
O9 C2 O10 125.6(3) . . ?
O9 C2 C1 117.7(2) . . ?
O10 C2 C1 116.7(3) . . ?
O11 C3 C3 114.3(4) . 2_677 ?
O12 C3 O11 126.0(3) . . ?
O12 C3 C3 119.7(4) . 2_677 ?
O13 C4 C5 114.6(2) . . ?
O14 C4 O13 125.8(3) . . ?
O14 C4 C5 119.5(3) . . ?
N1 C5 C4 107.3(2) . . ?
N1 C5 H5 108.9 . . ?
N1 C5 C6 108.1(2) . . ?
C4 C5 H5 108.9 . . ?
C4 C5 C6 114.6(3) . . ?
C6 C5 H5 108.9 . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 C5 115.2(3) . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
N2 C7 C6 124.5(3) . . ?
C8 C7 N2 104.9(3) . . ?
C8 C7 C6 130.5(3) . . ?
N3 C8 H8 126.2 . . ?
C7 C8 N3 107.6(3) . . ?
C7 C8 H8 126.2 . . ?
N2 C9 H9 125.9 . . ?
N3 C9 N2 108.3(4) . . ?
N3 C9 H9 125.9 . . ?
H15A O15 H15B 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O3 0.89 1.92 2.809(3) 173.6 2_556 yes
N1 H1B O11 0.89 2.47 2.944(4) 113.6 1_444 yes
N1 H1B O12 0.89 1.89 2.760(4) 166.4 2_566 yes
N1 H1C O7 0.89 2.41 2.971(3) 121.2 2_556 yes
N2 H2A O4 0.86 2.06 2.852(3) 153.0 . yes
N3 H3 O14 0.86 1.94 2.753(4) 156.5 1_655 yes

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
In1 O8 C1 O7 171.5(2) 1_655 . . . ?
In1 O8 C1 C2 -8.4(3) 1_655 . . . ?
In1 O10 C2 O9 -170.7(2) 1_655 . . . ?
In1 O10 C2 C1 11.5(3) 1_655 . . . ?
In1 O13 C4 O14 -22.5(4) . . . . ?
In1 O13 C4 C5 159.1(2) . . . . ?
In2 O7 C1 O8 -176.3(2) . . . . ?
In2 O7 C1 C2 3.6(3) . . . . ?
In2 O9 C2 O10 178.7(2) . . . . ?
In2 O9 C2 C1 -3.6(3) . . . . ?
In2 O11 C3 O12 -20.4(5) . . . . ?
In2 O11 C3 C3 159.1(2) . . . 2_677 ?
O1 P1 O2 In2 -93.4(2) . . . . ?
O1 P1 O3 In2 -153.31(18) . . . 2_667 ?
O2 P1 O1 In1 -36.1(2) . . . . ?
O2 P1 O3 In2 79.3(2) . . . 2_667 ?
O3 P1 O1 In1 -163.45(17) . . . . ?
O3 P1 O2 In2 31.6(2) . . . . ?
O4 P2 O5 In2 -79.1(2) . . . . ?
O4 P2 O6 In1 58.5(2) . . . 2_566 ?
O5 P2 O4 In1 106.59(19) . . . . ?
O5 P2 O6 In1 -177.27(17) . . . 2_566 ?
O6 P2 O4 In1 -131.41(18) . . . . ?
O6 P2 O5 In2 157.65(17) . . . . ?
O7 C1 C2 O9 -0.1(4) . . . . ?
O7 C1 C2 O10 177.9(3) . . . . ?
O8 C1 C2 O9 179.8(3) . . . . ?
O8 C1 C2 O10 -2.2(4) . . . . ?
O13 C4 C5 N1 -169.9(3) . . . . ?
O13 C4 C5 C6 -49.9(4) . . . . ?
O14 C4 C5 N1 11.5(4) . . . . ?
O14 C4 C5 C6 131.5(3) . . . . ?
N1 C5 C6 C7 -162.8(3) . . . . ?
N2 C7 C8 N3 -0.3(5) . . . . ?
C4 C5 C6 C7 77.6(4) . . . . ?
C5 C6 C7 N2 -86.6(4) . . . . ?
C5 C6 C7 C8 96.9(5) . . . . ?
C6 C7 C8 N3 176.6(4) . . . . ?
C7 N2 C9 N3 -0.9(5) . . . . ?
C8 N3 C9 N2 0.6(5) . . . . ?
C9 N2 C7 C6 -176.5(3) . . . . ?
C9 N2 C7 C8 0.7(4) . . . . ?
C9 N3 C8 C7 -0.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_1                   
;
PROBLEM: D-H Bond Without Acceptor O15 --H15A. D-H Bond Without Acceptor O15 --H15B. Please Check
RESPONSE: This problem is caused by the water molecule within the large cavitity
of the host framework, which locates at a position far away from the nitrogen 
atoms of the amino acid and framework oxygen atoms.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2401311'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan University
China
;
_audit_update_record             
;
2024-11-08 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H17 In4 N3 O28 P6, C6 H11 N3 O2'
_chemical_formula_sum            'C16 H28 In4 N6 O30 P6'
_chemical_formula_weight         1429.54
_chemical_absolute_configuration unk
_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'
P P 0.1023 0.0942 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.3970(2)
_cell_length_b                   23.4886(8)
_cell_length_c                   9.9675(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.2920(10)
_cell_angle_gamma                90
_cell_volume                     1866.59(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.532
_exptl_absorpt_coefficient_mu    2.815
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            45576
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.152
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7524
_reflns_number_total             8561
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.30(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         8561
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.052
_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)+(0.0281P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0732
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.70(3)
 0.30(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups,
  All P(H) groups
 At 1.5 times of:
  All O(H) groups
3.a Riding coordinates:
 P1(H1), P2(H2), P3(H3), P4(H4), P5(H5), P6(H6)
3.b Ternary CH refined with riding coordinates:
 C6(H6B), C12(H12)
3.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C13(H13A,H13B)
3.d Aromatic/amide H refined with riding coordinates:
 N2(H2A), N3(H3A), C9(H9), C10(H10), N5(H5A), N6(H6C), C15(H15), C16(H16)
3.e Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N4(H4A,H4B,H4C)
3.f Idealised tetrahedral OH refined as rotating group:
 O6(H6A), O30(H30)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.10641(7) 0.30610(2) 0.36337(6) 0.01662(14) Uani 1 1 d . . . . .
In2 In 0.33397(7) 0.50269(2) 0.10709(6) 0.01388(13) Uani 1 1 d . . . . .
In3 In 0.65934(7) 0.55854(2) 0.78191(6) 0.01431(13) Uani 1 1 d . . . . .
In4 In 0.57505(7) 0.75018(2) 0.95664(6) 0.01488(13) Uani 1 1 d . . . . .
P1 P 0.3681(3) 0.36857(10) 0.2053(2) 0.0164(5) Uani 1 1 d . . . . .
H1 H 0.524907 0.382349 0.263192 0.020 Uiso 1 1 d R . . . .
P2 P 0.6165(3) 0.44271(10) -0.0398(3) 0.0167(5) Uani 1 1 d . . . . .
H2 H 0.525501 0.398167 -0.089845 0.020 Uiso 1 1 d R . . . .
P3 P 0.5538(3) 0.50418(11) 0.4561(2) 0.0172(4) Uani 1 1 d . . . . .
H3 H 0.697914 0.488176 0.446515 0.021 Uiso 1 1 d R . . . .
P4 P 0.3912(3) 0.61859(9) 0.9230(3) 0.0163(5) Uani 1 1 d . . . . .
H4 H 0.251037 0.642826 0.850544 0.020 Uiso 1 1 d R . . . .
P5 P 0.8421(3) 0.68889(10) 0.8150(3) 0.0162(5) Uani 1 1 d . . . . .
H5 H 0.981580 0.662838 0.881907 0.019 Uiso 1 1 d R . . . .
P6 P 0.6904(3) 0.80184(10) 1.2835(2) 0.0174(4) Uani 1 1 d . . . . .
H6 H 0.542201 0.820971 1.274504 0.021 Uiso 1 1 d R . . . .
O1 O 0.2639(8) 0.4223(3) 0.1588(7) 0.0240(15) Uani 1 1 d . . . . .
O2 O 0.3117(9) 0.3328(3) 0.3080(7) 0.0270(16) Uani 1 1 d . . . . .
O3 O 0.3709(9) 0.3354(3) 0.0762(7) 0.0255(15) Uani 1 1 d . . . . .
O4 O 0.5479(8) 0.4724(3) 0.0624(8) 0.0302(17) Uani 1 1 d . . . . .
O5 O 0.5998(8) 0.4736(3) -0.1760(7) 0.0237(14) Uani 1 1 d . . . . .
O6 O 0.8057(7) 0.4287(3) 0.0320(7) 0.0249(14) Uani 1 1 d . . . . .
H6A H 0.822185 0.421400 0.115744 0.037 Uiso 1 1 calc GR . . . .
O7 O 0.4590(8) 0.5309(3) 0.3127(7) 0.0225(15) Uani 1 1 d . . . . .
O8 O 0.5587(8) 0.5495(3) 0.5655(7) 0.0248(15) Uani 1 1 d . . . . .
O9 O 0.4819(8) 0.4483(3) 0.4849(7) 0.0281(15) Uani 1 1 d . . . . .
O10 O 0.4327(8) 0.5812(3) 0.8148(7) 0.0232(15) Uani 1 1 d . . . . .
O11 O 0.5144(10) 0.6661(3) 0.9787(8) 0.0302(16) Uani 1 1 d . . . . .
O12 O 0.3659(9) 0.5869(3) 1.0461(7) 0.0311(17) Uani 1 1 d . . . . .
O13 O 0.7108(8) 0.6447(3) 0.7532(7) 0.0246(15) Uani 1 1 d . . . . .
O14 O 0.8011(8) 0.7273(3) 0.9211(7) 0.0240(15) Uani 1 1 d . . . . .
O15 O 0.8813(9) 0.7208(3) 0.6978(7) 0.0267(15) Uani 1 1 d . . . . .
O16 O 0.6766(8) 0.7541(3) 1.1767(6) 0.0213(13) Uani 1 1 d . . . . .
O17 O 0.7750(9) 0.8540(3) 1.2531(7) 0.0287(15) Uani 1 1 d . . . . .
O18 O 0.7734(8) 0.7766(3) 1.4304(7) 0.0223(15) Uani 1 1 d . . . . .
O19 O -0.0795(7) 0.3128(3) 0.1486(6) 0.0233(14) Uani 1 1 d . . . . .
O20 O -0.3317(8) 0.2814(3) 0.0247(7) 0.0241(16) Uani 1 1 d . . . . .
O21 O -0.1383(8) 0.2806(3) 0.3904(7) 0.0259(15) Uani 1 1 d . . . . .
O22 O -0.3947(7) 0.2516(3) 0.2640(6) 0.0231(13) Uani 1 1 d . . . . .
O23 O 0.9063(8) 0.5312(3) 0.7639(7) 0.0236(14) Uani 1 1 d . . . . .
O24 O 1.1528(7) 0.4961(3) 0.8923(6) 0.0215(14) Uani 1 1 d . . . . .
O25 O 0.8369(7) 0.5608(3) 1.0006(6) 0.0202(12) Uani 1 1 d . . . . .
O26 O 1.0968(7) 0.5367(3) 1.1272(6) 0.0172(13) Uani 1 1 d . . . . .
O27 O 0.0733(9) 0.3888(3) 0.4327(8) 0.0328(18) Uani 1 1 d . . . . .
O28 O -0.0814(8) 0.4570(3) 0.2952(7) 0.0330(17) Uani 1 1 d . . . . .
N1 N 0.2391(9) 0.4581(3) 0.6339(8) 0.0231(17) Uani 1 1 d . . . . .
H1A H 0.318203 0.451240 0.593893 0.028 Uiso 1 1 calc GR . . . .
H1B H 0.211880 0.425768 0.667883 0.028 Uiso 1 1 calc GR . . . .
H1C H 0.277424 0.482953 0.703990 0.028 Uiso 1 1 calc GR . . . .
N2 N -0.1278(10) 0.5805(4) 0.3061(9) 0.0280(19) Uani 1 1 d . . . . .
H2A H -0.148001 0.552596 0.247255 0.034 Uiso 1 1 calc R . . . .
N3 N -0.1547(12) 0.6604(3) 0.3962(10) 0.035(2) Uani 1 1 d . . . . .
H3A H -0.191651 0.693464 0.408697 0.042 Uiso 1 1 calc R . . . .
C1 C -0.2180(10) 0.2905(4) 0.1376(10) 0.0180(19) Uani 1 1 d . . . . .
C2 C -0.2525(11) 0.2728(4) 0.2761(10) 0.019(2) Uani 1 1 d . . . . .
C3 C 1.0158(10) 0.5207(4) 0.8776(9) 0.0145(18) Uani 1 1 d . . . . .
C4 C 0.9802(10) 0.5409(3) 1.0141(10) 0.0160(18) Uani 1 1 d . . . . .
C5 C 0.0224(11) 0.4388(4) 0.4081(10) 0.0192(19) Uani 1 1 d . . . . .
C6 C 0.0869(11) 0.4822(4) 0.5257(10) 0.020(2) Uani 1 1 d . . . . .
H6B H -0.000010 0.488131 0.570759 0.024 Uiso 1 1 calc R . . . .
C7 C 0.1335(11) 0.5402(4) 0.4786(11) 0.026(2) Uani 1 1 d . . . . .
H7A H 0.220755 0.556745 0.557038 0.031 Uiso 1 1 calc R . . . .
H7B H 0.181024 0.533891 0.402790 0.031 Uiso 1 1 calc R . . . .
C8 C -0.0018(12) 0.5818(4) 0.4299(10) 0.023(2) Uani 1 1 d . . . . .
C9 C -0.0184(13) 0.6328(4) 0.4899(12) 0.030(2) Uani 1 1 d . . . . .
H9 H 0.048724 0.646501 0.576818 0.036 Uiso 1 1 calc R . . . .
C10 C -0.2163(14) 0.6284(5) 0.2879(12) 0.038(3) Uani 1 1 d . . . . .
H10 H -0.307655 0.637292 0.209661 0.045 Uiso 1 1 calc R . . . .
O29 O 0.8615(9) 0.4138(3) 0.6791(9) 0.044(2) Uani 1 1 d . . . . .
O30 O 0.6411(9) 0.3570(3) 0.5920(8) 0.0362(17) Uani 1 1 d . . . . .
H30 H 0.594104 0.385757 0.552219 0.054 Uiso 1 1 calc GR . . . .
N4 N 1.0084(10) 0.3494(4) 0.8967(9) 0.031(2) Uani 1 1 d . . . . .
H4A H 1.089098 0.351454 0.856596 0.037 Uiso 1 1 calc GR . . . .
H4B H 1.041471 0.326827 0.972227 0.037 Uiso 1 1 calc GR . . . .
H4C H 0.987051 0.383997 0.922978 0.037 Uiso 1 1 calc GR . . . .
N5 N 0.6407(11) 0.2266(4) 0.5631(10) 0.034(2) Uani 1 1 d . . . . .
H5A H 0.622003 0.254193 0.503607 0.041 Uiso 1 1 calc R . . . .
N6 N 0.6162(11) 0.1465(4) 0.6570(10) 0.037(2) Uani 1 1 d . . . . .
H6C H 0.581347 0.113265 0.670447 0.044 Uiso 1 1 calc R . . . .
C11 C 0.7860(13) 0.3705(4) 0.6807(12) 0.028(2) Uani 1 1 d . . . . .
C12 C 0.8536(11) 0.3256(4) 0.7937(10) 0.022(2) Uani 1 1 d . . . . .
H12 H 0.770519 0.318611 0.842261 0.027 Uiso 1 1 calc R . . . .
C13 C 0.8993(12) 0.2688(4) 0.7399(11) 0.026(2) Uani 1 1 d . . . . .
H13A H 0.943204 0.276933 0.662772 0.031 Uiso 1 1 calc R . . . .
H13B H 0.989708 0.251932 0.815307 0.031 Uiso 1 1 calc R . . . .
C14 C 0.7655(12) 0.2254(4) 0.6899(11) 0.024(2) Uani 1 1 d . . . . .
C15 C 0.7474(14) 0.1749(5) 0.7477(13) 0.038(3) Uani 1 1 d . . . . .
H15 H 0.813674 0.161676 0.835305 0.046 Uiso 1 1 calc R . . . .
C16 C 0.5523(13) 0.1786(5) 0.5456(12) 0.037(3) Uani 1 1 d . . . . .
H16 H 0.460855 0.169433 0.467620 0.045 Uiso 1 1 calc 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 2.065(7) . ?
In1 O15 2.107(6) 2_646 ?
In1 O18 2.103(6) 2_647 ?
In1 O19 2.224(6) . ?
In1 O21 2.236(6) . ?
In1 O27 2.109(7) . ?
In2 O1 2.090(6) . ?
In2 O4 2.106(6) . ?
In2 O7 2.095(6) . ?
In2 O12 2.111(6) 1_554 ?
In2 O24 2.209(6) 1_454 ?
In2 O26 2.213(6) 1_454 ?
In3 O5 2.130(7) 1_556 ?
In3 O8 2.066(6) . ?
In3 O10 2.099(6) . ?
In3 O13 2.108(7) . ?
In3 O23 2.231(6) . ?
In3 O25 2.222(6) . ?
In4 O3 2.100(6) 2_656 ?
In4 O11 2.068(7) . ?
In4 O14 2.107(6) . ?
In4 O16 2.091(6) . ?
In4 O20 2.233(6) 2_556 ?
In4 O22 2.245(6) 2_556 ?
P1 O1 1.523(6) . ?
P1 O2 1.512(7) . ?
P1 O3 1.510(7) . ?
P2 O4 1.491(7) . ?
P2 O5 1.506(7) . ?
P2 O6 1.559(6) . ?
P3 O7 1.535(7) . ?
P3 O8 1.515(7) . ?
P3 O9 1.510(7) . ?
P4 O10 1.513(7) . ?
P4 O11 1.504(8) . ?
P4 O12 1.507(7) . ?
P5 O13 1.498(7) . ?
P5 O14 1.510(7) . ?
P5 O15 1.508(7) . ?
P6 O16 1.526(7) . ?
P6 O17 1.494(7) . ?
P6 O18 1.530(7) . ?
O19 C1 1.249(10) . ?
O20 C1 1.245(11) . ?
O21 C2 1.251(11) . ?
O22 C2 1.265(11) . ?
O23 C3 1.240(11) . ?
O24 C3 1.255(10) . ?
O25 C4 1.258(10) . ?
O26 C4 1.243(11) . ?
O27 C5 1.247(11) . ?
O28 C5 1.262(11) . ?
N1 C6 1.500(11) . ?
N2 C8 1.351(13) . ?
N2 C10 1.329(13) . ?
N3 C9 1.389(13) . ?
N3 C10 1.283(15) . ?
C1 C2 1.553(11) . ?
C3 C4 1.556(12) . ?
C5 C6 1.519(13) . ?
C6 C7 1.531(13) . ?
C7 C8 1.462(13) . ?
C8 C9 1.365(13) . ?
O29 C11 1.201(12) . ?
O30 C11 1.299(13) . ?
N4 C12 1.490(12) . ?
N5 C14 1.365(13) . ?
N5 C16 1.330(13) . ?
N6 C15 1.360(14) . ?
N6 C16 1.309(15) . ?
C11 C12 1.517(15) . ?
C12 C13 1.530(13) . ?
C13 C14 1.483(12) . ?
C14 C15 1.347(15) . ?

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 O15 95.2(3) . 2_646 ?
O2 In1 O18 100.2(3) . 2_647 ?
O2 In1 O19 96.6(2) . . ?
O2 In1 O21 171.5(3) . . ?
O2 In1 O27 90.9(3) . . ?
O15 In1 O19 82.6(3) 2_646 . ?
O15 In1 O21 84.9(3) 2_646 . ?
O15 In1 O27 173.9(3) 2_646 . ?
O18 In1 O15 85.3(3) 2_647 2_646 ?
O18 In1 O19 160.2(2) 2_647 . ?
O18 In1 O21 88.3(2) 2_647 . ?
O18 In1 O27 93.2(3) 2_647 . ?
O19 In1 O21 75.0(2) . . ?
O27 In1 O19 97.2(3) . . ?
O27 In1 O21 89.2(3) . . ?
O1 In2 O4 94.1(3) . . ?
O1 In2 O7 97.9(3) . . ?
O1 In2 O12 171.4(3) . 1_554 ?
O1 In2 O24 90.8(3) . 1_454 ?
O1 In2 O26 88.4(2) . 1_454 ?
O4 In2 O12 93.5(3) . 1_554 ?
O4 In2 O24 98.3(2) . 1_454 ?
O4 In2 O26 173.2(3) . 1_454 ?
O7 In2 O4 96.6(3) . . ?
O7 In2 O12 85.1(3) . 1_554 ?
O7 In2 O24 162.1(2) . 1_454 ?
O7 In2 O26 89.2(2) . 1_454 ?
O12 In2 O24 84.1(3) 1_554 1_454 ?
O12 In2 O26 83.5(3) 1_554 1_454 ?
O24 In2 O26 75.4(2) 1_454 1_454 ?
O5 In3 O23 91.6(2) 1_556 . ?
O5 In3 O25 87.5(2) 1_556 . ?
O8 In3 O5 93.7(3) . 1_556 ?
O8 In3 O10 95.5(3) . . ?
O8 In3 O13 89.5(3) . . ?
O8 In3 O23 88.4(2) . . ?
O8 In3 O25 162.8(2) . . ?
O10 In3 O5 85.8(3) . 1_556 ?
O10 In3 O13 90.7(3) . . ?
O10 In3 O23 175.4(3) . . ?
O10 In3 O25 101.7(2) . . ?
O13 In3 O5 175.4(3) . 1_556 ?
O13 In3 O23 91.7(3) . . ?
O13 In3 O25 90.4(3) . . ?
O25 In3 O23 74.4(2) . . ?
O3 In4 O14 88.1(3) 2_656 . ?
O3 In4 O20 87.0(3) 2_656 2_556 ?
O3 In4 O22 86.9(3) 2_656 2_556 ?
O11 In4 O3 177.2(3) . 2_656 ?
O11 In4 O14 92.3(3) . . ?
O11 In4 O16 87.9(3) . . ?
O11 In4 O20 92.4(3) . 2_556 ?
O11 In4 O22 90.3(3) . 2_556 ?
O14 In4 O20 173.7(3) . 2_556 ?
O14 In4 O22 101.9(2) . 2_556 ?
O16 In4 O3 94.9(3) . 2_656 ?
O16 In4 O14 95.5(3) . . ?
O16 In4 O20 88.9(2) . 2_556 ?
O16 In4 O22 162.6(2) . 2_556 ?
O20 In4 O22 73.9(2) 2_556 2_556 ?
O2 P1 O1 113.2(4) . . ?
O3 P1 O1 109.3(4) . . ?
O3 P1 O2 112.5(4) . . ?
O4 P2 O5 116.3(4) . . ?
O4 P2 O6 110.0(4) . . ?
O5 P2 O6 108.0(4) . . ?
O8 P3 O7 105.8(4) . . ?
O9 P3 O7 114.3(4) . . ?
O9 P3 O8 113.3(4) . . ?
O11 P4 O10 114.1(4) . . ?
O11 P4 O12 108.8(4) . . ?
O12 P4 O10 114.6(4) . . ?
O13 P5 O14 113.7(4) . . ?
O13 P5 O15 109.7(4) . . ?
O15 P5 O14 113.5(4) . . ?
O16 P6 O18 107.2(3) . . ?
O17 P6 O16 113.5(4) . . ?
O17 P6 O18 114.1(4) . . ?
P1 O1 In2 130.1(4) . . ?
P1 O2 In1 144.6(4) . . ?
P1 O3 In4 133.3(4) . 2_646 ?
P2 O4 In2 147.2(5) . . ?
P2 O5 In3 131.9(4) . 1_554 ?
P3 O7 In2 137.4(4) . . ?
P3 O8 In3 137.2(4) . . ?
P4 O10 In3 133.0(4) . . ?
P4 O11 In4 146.4(5) . . ?
P4 O12 In2 139.5(4) . 1_556 ?
P5 O13 In3 139.9(4) . . ?
P5 O14 In4 133.3(4) . . ?
P5 O15 In1 137.7(4) . 2_656 ?
P6 O16 In4 132.9(4) . . ?
P6 O18 In1 138.0(4) . 2_657 ?
C1 O19 In1 114.1(5) . . ?
C1 O20 In4 116.3(6) . 2_546 ?
C2 O21 In1 113.6(6) . . ?
C2 O22 In4 115.2(6) . 2_546 ?
C3 O23 In3 115.1(6) . . ?
C3 O24 In2 114.1(5) . 1_656 ?
C4 O25 In3 114.9(6) . . ?
C4 O26 In2 114.9(5) . 1_656 ?
C5 O27 In1 151.0(7) . . ?
C10 N2 C8 110.4(9) . . ?
C10 N3 C9 108.8(9) . . ?
O19 C1 C2 117.5(7) . . ?
O20 C1 O19 125.5(8) . . ?
O20 C1 C2 116.9(7) . . ?
O21 C2 O22 125.1(8) . . ?
O21 C2 C1 117.8(7) . . ?
O22 C2 C1 117.0(8) . . ?
O23 C3 O24 126.0(8) . . ?
O23 C3 C4 116.6(7) . . ?
O24 C3 C4 117.4(7) . . ?
O25 C4 C3 117.3(7) . . ?
O26 C4 O25 125.5(8) . . ?
O26 C4 C3 117.1(7) . . ?
O27 C5 O28 126.3(9) . . ?
O27 C5 C6 117.6(8) . . ?
O28 C5 C6 116.1(8) . . ?
N1 C6 C5 108.5(7) . . ?
N1 C6 C7 108.3(7) . . ?
C5 C6 C7 115.1(8) . . ?
C8 C7 C6 116.8(8) . . ?
N2 C8 C7 126.3(9) . . ?
N2 C8 C9 105.2(9) . . ?
C9 C8 C7 128.1(10) . . ?
C8 C9 N3 106.9(10) . . ?
N3 C10 N2 108.7(9) . . ?
C16 N5 C14 109.8(9) . . ?
C16 N6 C15 108.2(9) . . ?
O29 C11 O30 125.7(10) . . ?
O29 C11 C12 121.5(10) . . ?
O30 C11 C12 112.8(8) . . ?
N4 C12 C11 107.1(8) . . ?
N4 C12 C13 108.0(8) . . ?
C11 C12 C13 115.0(8) . . ?
C14 C13 C12 118.1(8) . . ?
N5 C14 C13 125.3(9) . . ?
C15 C14 N5 104.9(9) . . ?
C15 C14 C13 129.6(10) . . ?
C14 C15 N6 108.9(10) . . ?
N6 C16 N5 108.2(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H6A O28 0.82 1.91 2.581(9) 138.5 1_655 yes
N1 H1A O9 0.89 2.00 2.883(10) 170.0 . yes
N1 H1B O17 0.89 1.85 2.710(10) 162.1 2_647 yes
N1 H1C O24 0.89 2.44 3.021(10) 123.4 1_455 yes
N2 H2A O28 0.86 2.33 2.934(11) 127.8 . yes
N3 H3A O18 0.86 2.00 2.840(10) 166.2 1_454 yes
O30 H30 O9 0.82 1.76 2.576(10) 172.5 . yes
N4 H4A O17 0.89 1.81 2.694(10) 170.3 2_747 yes
N4 H4B O19 0.89 2.31 2.958(10) 129.2 1_656 yes
N4 H4C O6 0.89 2.37 3.103(10) 139.1 1_556 yes
N5 H5A O22 0.86 2.35 2.961(11) 128.4 1_655 yes
N6 H6C O7 0.86 1.98 2.826(11) 167.7 2_646 yes

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
In1 O19 C1 O20 -168.5(7) . . . . ?
In1 O19 C1 C2 11.7(10) . . . . ?
In1 O21 C2 O22 170.8(7) . . . . ?
In1 O21 C2 C1 -9.3(10) . . . . ?
In1 O27 C5 O28 17(2) . . . . ?
In1 O27 C5 C6 -164.6(10) . . . . ?
In2 O24 C3 O23 167.2(7) 1_656 . . . ?
In2 O24 C3 C4 -11.8(9) 1_656 . . . ?
In2 O26 C4 O25 -177.6(7) 1_656 . . . ?
In2 O26 C4 C3 1.4(9) 1_656 . . . ?
In3 O23 C3 O24 167.6(7) . . . . ?
In3 O23 C3 C4 -13.5(9) . . . . ?
In3 O25 C4 O26 -178.0(7) . . . . ?
In3 O25 C4 C3 3.0(9) . . . . ?
In4 O20 C1 O19 -173.1(7) 2_546 . . . ?
In4 O20 C1 C2 6.7(10) 2_546 . . . ?
In4 O22 C2 O21 175.5(7) 2_546 . . . ?
In4 O22 C2 C1 -4.4(10) 2_546 . . . ?
O1 P1 O2 In1 34.8(9) . . . . ?
O1 P1 O3 In4 -160.6(5) . . . 2_646 ?
O2 P1 O1 In2 146.8(5) . . . . ?
O2 P1 O3 In4 -34.0(7) . . . 2_646 ?
O3 P1 O1 In2 -87.0(6) . . . . ?
O3 P1 O2 In1 -89.6(8) . . . . ?
O4 P2 O5 In3 49.4(7) . . . 1_554 ?
O5 P2 O4 In2 67.1(10) . . . . ?
O6 P2 O4 In2 -169.8(8) . . . . ?
O6 P2 O5 In3 -74.7(5) . . . 1_554 ?
O7 P3 O8 In3 -177.3(5) . . . . ?
O8 P3 O7 In2 -161.5(5) . . . . ?
O9 P3 O7 In2 -36.1(7) . . . . ?
O9 P3 O8 In3 56.7(7) . . . . ?
O10 P4 O11 In4 92.1(9) . . . . ?
O10 P4 O12 In2 -12.0(9) . . . 1_556 ?
O11 P4 O10 In3 29.1(7) . . . . ?
O11 P4 O12 In2 -141.1(6) . . . 1_556 ?
O12 P4 O10 In3 -97.3(6) . . . . ?
O12 P4 O11 In4 -138.5(8) . . . . ?
O13 P5 O14 In4 -22.6(7) . . . . ?
O13 P5 O15 In1 127.6(6) . . . 2_656 ?
O14 P5 O13 In3 -96.9(7) . . . . ?
O14 P5 O15 In1 -0.7(8) . . . 2_656 ?
O15 P5 O13 In3 134.9(6) . . . . ?
O15 P5 O14 In4 103.7(6) . . . . ?
O16 P6 O18 In1 163.5(5) . . . 2_657 ?
O17 P6 O16 In4 -55.1(7) . . . . ?
O17 P6 O18 In1 37.0(7) . . . 2_657 ?
O18 P6 O16 In4 178.0(5) . . . . ?
O19 C1 C2 O21 -1.7(12) . . . . ?
O19 C1 C2 O22 178.3(9) . . . . ?
O20 C1 C2 O21 178.5(9) . . . . ?
O20 C1 C2 O22 -1.5(12) . . . . ?
O23 C3 C4 O25 7.3(11) . . . . ?
O23 C3 C4 O26 -171.7(8) . . . . ?
O24 C3 C4 O25 -173.7(8) . . . . ?
O24 C3 C4 O26 7.3(11) . . . . ?
O27 C5 C6 N1 16.5(11) . . . . ?
O27 C5 C6 C7 138.1(9) . . . . ?
O28 C5 C6 N1 -165.1(8) . . . . ?
O28 C5 C6 C7 -43.5(11) . . . . ?
N1 C6 C7 C8 -151.8(8) . . . . ?
N2 C8 C9 N3 -0.9(12) . . . . ?
C5 C6 C7 C8 86.5(10) . . . . ?
C6 C7 C8 N2 -73.1(13) . . . . ?
C6 C7 C8 C9 115.0(12) . . . . ?
C7 C8 C9 N3 172.3(10) . . . . ?
C8 N2 C10 N3 -1.2(13) . . . . ?
C9 N3 C10 N2 0.6(13) . . . . ?
C10 N2 C8 C7 -172.1(10) . . . . ?
C10 N2 C8 C9 1.2(12) . . . . ?
C10 N3 C9 C8 0.2(13) . . . . ?
O29 C11 C12 N4 5.4(13) . . . . ?
O29 C11 C12 C13 -114.6(11) . . . . ?
O30 C11 C12 N4 -173.4(8) . . . . ?
O30 C11 C12 C13 66.7(11) . . . . ?
N4 C12 C13 C14 153.3(9) . . . . ?
N5 C14 C15 N6 0.7(13) . . . . ?
C11 C12 C13 C14 -87.3(11) . . . . ?
C12 C13 C14 N5 76.4(14) . . . . ?
C12 C13 C14 C15 -110.8(13) . . . . ?
C13 C14 C15 N6 -173.2(10) . . . . ?
C14 N5 C16 N6 0.0(14) . . . . ?
C15 N6 C16 N5 0.4(14) . . . . ?
C16 N5 C14 C13 173.8(10) . . . . ?
C16 N5 C14 C15 -0.4(13) . . . . ?
C16 N6 C15 C14 -0.7(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.70(3)
2 0.30(3)

