# Supplementary Information (SI) for Dalton Transactions.
# 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 2402002'
loop_
_audit_author_name
_audit_author_address
'Qian Teng'
;Nanjing University
China
;
_audit_update_record             
;
2024-11-12 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;
_audit_creation_date             2024-11-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        S-1C
_chemical_formula_moiety         'C18 H32 In2 N2 O10 P2, 2(N O3)'
_chemical_formula_sum            'C18 H32 In2 N4 O16 P2'
_chemical_formula_weight         852.05
_chemical_absolute_configuration syn
_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 0.0137 0.0067 '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 0.1167 3.9932 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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                   18.9319(9)
_cell_length_b                   7.7064(4)
_cell_length_c                   10.0756(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.547(2)
_cell_angle_gamma                90
_cell_volume                     1434.89(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      54.00
_cell_measurement_theta_min      6.35
_shelx_estimated_absorpt_T_max   0.437
_shelx_estimated_absorpt_T_min   0.382
_exptl_absorpt_coefficient_mu    9.926
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4715
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1271 before and 0.0830 after correction.
The Ratio of minimum to maximum transmission is 0.6282.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15843
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.100
_diffrn_reflns_theta_min         3.910
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                4875
_reflns_number_total             5176
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX 3'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.863
_refine_diff_density_min         -1.708
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 
;
 Flack x determined using 2179 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5176
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.108
_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)+(0.0813P)²+0.1746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1208
_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,H) groups, All O(H) groups, All
  O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O7(H7), O8(H8), O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.b Ternary CH refined with riding coordinates:
 C2(H2), C11(H11)
3.c Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), C1(H1C,H1D), C10(H10A,H10B)
3.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7A), C8(H8A), C9(H9), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18)
3.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.49262(4) 0.30458(7) 0.49433(6) 0.0151(3) Uani 1 1 d . . . . .
In2 In 0.50726(4) 0.50822(7) 0.00726(6) 0.0151(3) Uani 1 1 d . . . . .
P1 P 0.59904(14) 0.5489(5) 0.3256(2) 0.0160(6) Uani 1 1 d . . . . .
P2 P 0.40298(13) 0.2645(5) 0.1768(2) 0.0155(6) Uani 1 1 d . . . . .
O1 O 0.5681(4) 0.3916(9) 0.3795(7) 0.0236(18) Uani 1 1 d . . . . .
O2 O 0.5978(4) 0.5390(12) 0.1740(6) 0.0201(19) Uani 1 1 d . . . . .
O3 O 0.5693(4) 0.7225(9) 0.3632(6) 0.0193(16) Uani 1 1 d . . . . .
O4 O 0.4033(4) 0.2694(12) 0.3279(7) 0.0198(19) Uani 1 1 d . . . . .
O5 O 0.4343(4) 0.4242(10) 0.1262(7) 0.0244(18) Uani 1 1 d . . . . .
O6 O 0.4340(4) 0.0946(10) 0.1389(6) 0.0232(18) Uani 1 1 d . . . . .
O7 O 0.4645(3) 0.5591(9) 0.5290(5) 0.0182(15) Uani 1 1 d . . . . .
H7 H 0.426318 0.564548 0.560137 0.022 Uiso 1 1 d R U . . .
O8 O 0.4636(3) 0.7539(10) 0.0293(6) 0.0205(16) Uani 1 1 d . . . . .
H8 H 0.425253 0.748859 0.060084 0.025 Uiso 1 1 d R U . . .
O1W O 0.5810(4) 0.3331(12) 0.6792(7) 0.034(2) Uani 1 1 d . . . . .
H1WA H 0.624528 0.288457 0.676284 0.040 Uiso 1 1 d R U . . .
H1WB H 0.583477 0.420057 0.739644 0.040 Uiso 1 1 d R U . . .
O2W O 0.4162(4) 0.4739(14) -0.1715(7) 0.037(3) Uani 1 1 d . . . . .
H2WA H 0.374860 0.509152 -0.149480 0.044 Uiso 1 1 d R U . . .
H2WB H 0.408860 0.391752 -0.236590 0.044 Uiso 1 1 d R U . . .
O9 O 0.2837(5) 0.6420(15) 0.8653(8) 0.056(3) Uani 1 1 d . . . . .
O10 O 0.2524(5) 0.9093(11) 0.8906(8) 0.041(2) Uani 1 1 d . . . . .
O11 O 0.2971(6) 0.762(2) 1.0664(9) 0.063(3) Uani 1 1 d . . . . .
O12 O 0.2900(5) 0.6426(16) 0.3512(8) 0.059(3) Uani 1 1 d . . . . .
O13 O 0.2551(5) 0.3853(13) 0.3913(8) 0.044(2) Uani 1 1 d . . . . .
O14 O 0.3127(5) 0.553(2) 0.5580(9) 0.053(3) Uani 1 1 d . . . . .
N1 N 0.7344(4) 0.3964(12) 0.3859(8) 0.028(2) Uani 1 1 d . . . . .
H1A H 0.707972 0.303591 0.402800 0.033 Uiso 1 1 calc R U . . .
H1B H 0.736641 0.392812 0.296624 0.033 Uiso 1 1 calc R U . . .
N2 N 0.2627(5) 0.3923(13) 0.1098(8) 0.030(2) Uani 1 1 d . . . . .
H2A H 0.281585 0.496258 0.092156 0.036 Uiso 1 1 calc R U . . .
H2B H 0.260624 0.391265 0.199208 0.036 Uiso 1 1 calc R U . . .
N3 N 0.2783(5) 0.7686(16) 0.9406(10) 0.040(2) Uani 1 1 d . . . . .
N4 N 0.2881(6) 0.5248(17) 0.4351(9) 0.045(3) Uani 1 1 d . . . . .
C1 C 0.6968(6) 0.561(2) 0.4127(10) 0.026(3) Uani 1 1 d . . . . .
H1C H 0.719653 0.662177 0.378165 0.031 Uiso 1 1 calc R U . . .
H1D H 0.701265 0.576311 0.511749 0.031 Uiso 1 1 calc R U . . .
C2 C 0.8094(6) 0.3828(17) 0.4719(11) 0.038(3) Uani 1 1 d . . . . .
H2 H 0.805239 0.368317 0.568502 0.046 Uiso 1 1 calc R U . . .
C3 C 0.8440(6) 0.2183(16) 0.4301(11) 0.047(3) Uani 1 1 d . . . . .
H3A H 0.852177 0.232547 0.337993 0.070 Uiso 1 1 calc R U . . .
H3B H 0.811700 0.119434 0.432066 0.070 Uiso 1 1 calc R U . . .
H3C H 0.890344 0.197405 0.493590 0.070 Uiso 1 1 calc R U . . .
C4 C 0.8549(6) 0.5380(15) 0.4650(10) 0.036(3) Uani 1 1 d . . . . .
C5 C 0.8694(7) 0.5969(18) 0.3431(11) 0.055(3) Uani 1 1 d . . . . .
H5 H 0.848054 0.539813 0.260579 0.066 Uiso 1 1 calc R U . . .
C6 C 0.9147(7) 0.738(2) 0.3404(15) 0.070(4) Uani 1 1 d . . . . .
H6 H 0.922107 0.779034 0.255570 0.084 Uiso 1 1 calc R U . . .
C7 C 0.9488(7) 0.8194(17) 0.4578(17) 0.069(4) Uani 1 1 d . . . . .
H7A H 0.980724 0.914131 0.455887 0.083 Uiso 1 1 calc R U . . .
C8 C 0.9353(9) 0.759(2) 0.5789(17) 0.080(4) Uani 1 1 d . . . . .
H8A H 0.958378 0.812633 0.661935 0.096 Uiso 1 1 calc R U . . .
C9 C 0.8887(7) 0.6217(18) 0.5811(12) 0.058(3) Uani 1 1 d . . . . .
H9 H 0.879853 0.584262 0.665859 0.069 Uiso 1 1 calc R U . . .
C10 C 0.3099(6) 0.256(2) 0.0856(11) 0.029(3) Uani 1 1 d . U . . .
H10A H 0.309378 0.255151 -0.012822 0.035 Uiso 1 1 calc R U . . .
H10B H 0.289208 0.144700 0.107429 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1871(6) 0.3762(17) 0.0243(11) 0.036(3) Uani 1 1 d . . . . .
H11 H 0.190721 0.371251 -0.073215 0.044 Uiso 1 1 calc R U . . .
C12 C 0.1520(6) 0.2104(15) 0.0564(12) 0.047(3) Uani 1 1 d . . . . .
H12A H 0.174661 0.111396 0.020874 0.070 Uiso 1 1 calc R U . . .
H12B H 0.100282 0.213202 0.014057 0.070 Uiso 1 1 calc R U . . .
H12C H 0.158310 0.198785 0.155128 0.070 Uiso 1 1 calc R U . . .
C13 C 0.1418(6) 0.5332(15) 0.0418(10) 0.037(3) Uani 1 1 d . . . . .
C14 C 0.1137(6) 0.6432(18) -0.0669(11) 0.049(3) Uani 1 1 d . . . . .
H14 H 0.125870 0.622791 -0.152144 0.059 Uiso 1 1 calc R U . . .
C15 C 0.0688(8) 0.7804(17) -0.0547(16) 0.064(4) Uani 1 1 d . . . . .
H15 H 0.049759 0.851114 -0.131341 0.077 Uiso 1 1 calc R U . . .
C16 C 0.0520(7) 0.8143(16) 0.0660(15) 0.062(4) Uani 1 1 d . . . . .
H16 H 0.021215 0.909048 0.074614 0.075 Uiso 1 1 calc R U . . .
C17 C 0.0796(7) 0.7113(19) 0.1765(12) 0.064(4) Uani 1 1 d . . . . .
H17 H 0.068290 0.737027 0.261730 0.077 Uiso 1 1 calc R U . . .
C18 C 0.1234(6) 0.5709(17) 0.1655(11) 0.051(3) Uani 1 1 d . . . . .
H18 H 0.141107 0.499746 0.242581 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O1 2.132(7) . ?
In1 O3 2.137(6) 2_646 ?
In1 O4 2.124(7) . ?
In1 O7 2.081(7) . ?
In1 O7 2.092(7) 2_646 ?
In1 O1W 2.227(7) . ?
In2 O2 2.137(7) . ?
In2 O5 2.118(7) . ?
In2 O6 2.136(7) 2_655 ?
In2 O8 2.097(7) . ?
In2 O8 2.090(7) 2_645 ?
In2 O2W 2.223(7) . ?
P1 O1 1.499(7) . ?
P1 O2 1.524(7) . ?
P1 O3 1.531(7) . ?
P1 C1 1.870(12) . ?
P2 O4 1.521(7) . ?
P2 O5 1.502(7) . ?
P2 O6 1.517(7) . ?
P2 C10 1.803(11) . ?
O7 H7 0.8500 . ?
O8 H8 0.8501 . ?
O1W H1WA 0.8999 . ?
O1W H1WB 0.8999 . ?
O2W H2WA 0.8999 . ?
O2W H2WB 0.9000 . ?
O9 N3 1.254(14) . ?
O10 N3 1.250(13) . ?
O11 N3 1.241(11) . ?
O12 N4 1.246(14) . ?
O13 N4 1.273(14) . ?
O14 N4 1.243(11) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C1 1.509(18) . ?
N1 C2 1.498(13) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C10 1.431(18) . ?
N2 C11 1.507(13) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2 H2 1.0000 . ?
C2 C3 1.527(16) . ?
C2 C4 1.484(15) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.392(14) . ?
C4 C9 1.366(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.370(19) . ?
C7 H7A 0.9500 . ?
C7 C8 1.38(2) . ?
C8 H8A 0.9500 . ?
C8 C9 1.381(19) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 1.0000 . ?
C11 C12 1.507(15) . ?
C11 C13 1.516(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.395(15) . ?
C13 C18 1.396(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.347(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(16) . ?
C18 H18 0.9500 . ?

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 O3 170.9(3) . 2_646 ?
O1 In1 O1W 87.3(3) . . ?
O3 In1 O1W 83.7(3) 2_646 . ?
O4 In1 O1 97.1(3) . . ?
O4 In1 O3 91.9(3) . 2_646 ?
O4 In1 O1W 175.6(3) . . ?
O7 In1 O1 91.2(3) . . ?
O7 In1 O1 84.4(3) 2_646 . ?
O7 In1 O3 95.2(3) 2_646 2_646 ?
O7 In1 O3 88.2(2) . 2_646 ?
O7 In1 O4 93.3(3) 2_646 . ?
O7 In1 O4 93.7(3) . . ?
O7 In1 O7 172.14(12) . 2_646 ?
O7 In1 O1W 86.5(3) . . ?
O7 In1 O1W 86.8(3) 2_646 . ?
O2 In2 O2W 177.7(3) . . ?
O5 In2 O2 95.7(3) . . ?
O5 In2 O6 170.8(4) . 2_655 ?
O5 In2 O2W 86.3(3) . . ?
O6 In2 O2 93.4(3) 2_655 . ?
O6 In2 O2W 84.7(3) 2_655 . ?
O8 In2 O2 92.6(3) 2_645 . ?
O8 In2 O2 94.8(3) . . ?
O8 In2 O5 92.4(3) 2_645 . ?
O8 In2 O5 84.0(3) . . ?
O8 In2 O6 88.5(2) 2_645 2_655 ?
O8 In2 O6 93.9(3) . 2_655 ?
O8 In2 O8 172.06(12) 2_645 . ?
O8 In2 O2W 86.5(3) . . ?
O8 In2 O2W 86.2(3) 2_645 . ?
O1 P1 O2 113.6(4) . . ?
O1 P1 O3 115.0(3) . . ?
O1 P1 C1 107.2(5) . . ?
O2 P1 O3 111.4(4) . . ?
O2 P1 C1 105.7(4) . . ?
O3 P1 C1 102.6(6) . . ?
O4 P2 C10 107.6(5) . . ?
O5 P2 O4 113.8(5) . . ?
O5 P2 O6 114.8(3) . . ?
O5 P2 C10 105.6(7) . . ?
O6 P2 O4 110.8(4) . . ?
O6 P2 C10 103.3(6) . . ?
P1 O1 In1 144.3(4) . . ?
P1 O2 In2 128.9(4) . . ?
P1 O3 In1 135.2(4) . 2_656 ?
P2 O4 In1 128.5(4) . . ?
P2 O5 In2 142.8(5) . . ?
P2 O6 In2 136.9(4) . 2_645 ?
In1 O7 In1 135.6(3) . 2_656 ?
In1 O7 H7 112.2 . . ?
In1 O7 H7 112.2 2_656 . ?
In2 O8 In2 134.6(3) 2_655 . ?
In2 O8 H8 112.7 2_655 . ?
In2 O8 H8 112.6 . . ?
In1 O1W H1WA 117.5 . . ?
In1 O1W H1WB 124.0 . . ?
H1WA O1W H1WB 113.1 . . ?
In2 O2W H2WA 109.1 . . ?
In2 O2W H2WB 130.0 . . ?
H2WA O2W H2WB 112.8 . . ?
H1A N1 H1B 107.9 . . ?
C1 N1 H1A 109.1 . . ?
C1 N1 H1B 109.1 . . ?
C2 N1 H1A 109.1 . . ?
C2 N1 H1B 109.1 . . ?
C2 N1 C1 112.4(9) . . ?
H2A N2 H2B 107.8 . . ?
C10 N2 H2A 109.0 . . ?
C10 N2 H2B 109.0 . . ?
C10 N2 C11 113.1(9) . . ?
C11 N2 H2A 109.0 . . ?
C11 N2 H2B 109.0 . . ?
O10 N3 O9 120.5(9) . . ?
O11 N3 O9 122.9(13) . . ?
O11 N3 O10 116.6(12) . . ?
O12 N4 O13 117.7(9) . . ?
O14 N4 O12 119.3(13) . . ?
O14 N4 O13 122.8(12) . . ?
P1 C1 H1C 109.8 . . ?
P1 C1 H1D 109.8 . . ?
N1 C1 P1 109.3(9) . . ?
N1 C1 H1C 109.8 . . ?
N1 C1 H1D 109.8 . . ?
H1C C1 H1D 108.3 . . ?
N1 C2 H2 107.8 . . ?
N1 C2 C3 107.9(9) . . ?
C3 C2 H2 107.8 . . ?
C4 C2 N1 113.8(9) . . ?
C4 C2 H2 107.8 . . ?
C4 C2 C3 111.6(9) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C2 122.1(10) . . ?
C9 C4 C2 120.6(10) . . ?
C9 C4 C5 117.2(12) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(12) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.3(13) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7A 121.1 . . ?
C6 C7 C8 117.7(13) . . ?
C8 C7 H7A 121.1 . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 C7 120.9(14) . . ?
C9 C8 H8A 119.5 . . ?
C4 C9 C8 122.0(13) . . ?
C4 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
P2 C10 H10A 107.9 . . ?
P2 C10 H10B 107.9 . . ?
N2 C10 P2 117.7(9) . . ?
N2 C10 H10A 107.9 . . ?
N2 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
N2 C11 H11 107.8 . . ?
N2 C11 C12 110.8(9) . . ?
N2 C11 C13 111.0(10) . . ?
C12 C11 H11 107.8 . . ?
C12 C11 C13 111.4(9) . . ?
C13 C11 H11 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C11 121.5(10) . . ?
C14 C13 C18 116.6(11) . . ?
C18 C13 C11 121.8(10) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.2(11) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(12) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(12) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.1(11) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.3(11) . . ?
C17 C18 H18 119.9 . . ?

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
O7 H7 O14 0.85 2.15 2.952(12) 157.7 . yes
O8 H8 O11 0.85 2.44 3.253(13) 159.9 1_554 yes
O1W H1WA O12 0.90 2.04 2.922(13) 167.3 2_646 yes
O1W H1WB O6 0.90 1.89 2.779(10) 167.1 2_656 yes
O2W H2WA O9 0.90 2.04 2.916(12) 164.5 1_554 yes
O2W H2WB O3 0.90 1.93 2.791(11) 159.3 2_645 yes
N1 H1A O14 0.91 2.03 2.889(19) 157.4 2_646 yes
N1 H1B O10 0.91 1.95 2.852(11) 173.6 2_646 yes
N2 H2A O11 0.91 2.09 2.976(19) 163.1 1_554 yes
N2 H2B O13 0.91 1.96 2.872(11) 179.0 . 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
O1 P1 O2 In2 59.0(8) . . . . ?
O1 P1 O3 In1 13.8(7) . . . 2_656 ?
O1 P1 C1 N1 58.1(8) . . . . ?
O2 P1 O1 In1 -129.0(7) . . . . ?
O2 P1 O3 In1 145.0(6) . . . 2_656 ?
O2 P1 C1 N1 -63.5(8) . . . . ?
O3 P1 O1 In1 1.2(9) . . . . ?
O3 P1 O2 In2 -72.9(7) . . . . ?
O3 P1 C1 N1 179.7(7) . . . . ?
O4 P2 O5 In2 132.8(7) . . . . ?
O4 P2 O6 In2 -149.2(6) . . . 2_645 ?
O4 P2 C10 N2 56.8(12) . . . . ?
O5 P2 O4 In1 -56.8(8) . . . . ?
O5 P2 O6 In2 -18.7(7) . . . 2_645 ?
O5 P2 C10 N2 -65.0(10) . . . . ?
O6 P2 O4 In1 74.3(7) . . . . ?
O6 P2 O5 In2 3.7(8) . . . . ?
O6 P2 C10 N2 174.1(9) . . . . ?
N1 C2 C4 C5 -58.6(15) . . . . ?
N1 C2 C4 C9 126.2(11) . . . . ?
N2 C11 C13 C14 117.2(11) . . . . ?
N2 C11 C13 C18 -65.6(14) . . . . ?
C1 P1 O1 In1 114.6(9) . . . . ?
C1 P1 O2 In2 176.3(7) . . . . ?
C1 P1 O3 In1 -102.2(7) . . . 2_656 ?
C1 N1 C2 C3 -176.4(9) . . . . ?
C1 N1 C2 C4 -51.9(12) . . . . ?
C2 N1 C1 P1 -169.9(7) . . . . ?
C2 C4 C5 C6 -177.2(12) . . . . ?
C2 C4 C9 C8 175.5(13) . . . . ?
C3 C2 C4 C5 63.9(14) . . . . ?
C3 C2 C4 C9 -111.3(12) . . . . ?
C4 C5 C6 C7 3(2) . . . . ?
C5 C4 C9 C8 0.0(19) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C7 C8 C9 C4 1(2) . . . . ?
C9 C4 C5 C6 -1.8(18) . . . . ?
C10 P2 O4 In1 -173.4(8) . . . . ?
C10 P2 O5 In2 -109.4(8) . . . . ?
C10 P2 O6 In2 95.8(8) . . . 2_645 ?
C10 N2 C11 C12 62.1(12) . . . . ?
C10 N2 C11 C13 -173.6(10) . . . . ?
C11 N2 C10 P2 177.8(8) . . . . ?
C11 C13 C14 C15 176.1(12) . . . . ?
C11 C13 C18 C17 -177.4(12) . . . . ?
C12 C11 C13 C14 -118.8(11) . . . . ?
C12 C11 C13 C18 58.4(14) . . . . ?
C13 C14 C15 C16 1(2) . . . . ?
C14 C13 C18 C17 -0.1(17) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C16 C17 C18 -1(2) . . . . ?
C16 C17 C18 C13 1(2) . . . . ?
C18 C13 C14 C15 -1.3(18) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
