# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_mo_g2_69_4_1_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2359191'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan University
China
;
_audit_update_record             
;
2024-05-30 deposited with the CCDC.	2024-06-19 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_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         'C8 O16 Sc2, 2(H2 O), C9 H25 N3'
_chemical_formula_sum            'C17 H29 N3 O18 Sc2'
_chemical_formula_weight         653.35
_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'
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'
Sc Sc 0.2519 0.3716 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   10.7947(6)
_cell_length_b                   13.2243(9)
_cell_length_c                   18.4212(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2629.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.799
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0946 before and 0.0724 after correction. The Ratio of minimum to maximum transmission is 0.7955. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.188
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            68163
_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         27.568
_diffrn_reflns_theta_min         2.187
_diffrn_ambient_temperature      293(2)
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4802
_reflns_number_total             6065
_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       '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         0.354
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6065
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.062
_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)+(0.0554P)²+1.0155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1137
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.55(5)
 0.45(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3.a Free rotating group:
 O17(H17D,H17E), O18(H18A,H18B)
3.b Ternary CH refined with riding coordinates:
 N1(H1), N3(H3)
3.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B)
3.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C)
;
_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
Sc1 Sc 0.26308(7) 1.30814(6) 0.83818(4) 0.02707(19) Uani 1 1 d . . . . .
Sc2 Sc 0.23744(7) 1.66271(6) 0.65612(4) 0.02713(19) Uani 1 1 d . . . . .
O1 O 0.0677(3) 1.3621(2) 0.84909(18) 0.0367(7) Uani 1 1 d . . . . .
O2 O -0.1265(3) 1.3037(2) 0.8478(2) 0.0371(7) Uani 1 1 d . . . . .
O3 O 0.1463(3) 1.1872(2) 0.79512(16) 0.0310(7) Uani 1 1 d . . . . .
O4 O -0.0479(3) 1.1286(3) 0.79928(18) 0.0376(8) Uani 1 1 d . . . . .
O5 O 0.3734(3) 1.1678(2) 0.84711(19) 0.0379(8) Uani 1 1 d . . . . .
O6 O 0.5674(3) 1.1100(2) 0.85322(17) 0.0349(7) Uani 1 1 d . . . . .
O7 O 0.4490(3) 1.3355(2) 0.78777(18) 0.0371(8) Uani 1 1 d . . . . .
O8 O 0.6461(3) 1.2809(2) 0.79235(17) 0.0312(7) Uani 1 1 d . . . . .
O9 O 0.2265(3) 1.3577(2) 0.72497(15) 0.0329(7) Uani 1 1 d . . . . .
O10 O 0.2258(3) 1.4939(2) 0.65317(16) 0.0319(7) Uani 1 1 d . . . . .
O11 O 0.2726(3) 1.4749(2) 0.83898(16) 0.0328(7) Uani 1 1 d . . . . .
O12 O 0.2679(3) 1.6112(2) 0.76763(16) 0.0337(7) Uani 1 1 d . . . . .
O13 O 0.1367(3) 1.6217(2) 0.55499(16) 0.0359(7) Uani 1 1 d . . . . .
O14 O 0.1295(3) 1.6418(2) 0.43483(16) 0.0361(7) Uani 1 1 d . . . . .
O15 O 0.3230(3) 1.7504(3) 0.56171(18) 0.0389(8) Uani 1 1 d . . . . .
O16 O 0.3171(3) 1.7685(3) 0.44092(18) 0.0384(8) Uani 1 1 d . . . . .
C1 C -0.0120(4) 1.2959(3) 0.8386(3) 0.0290(9) Uani 1 1 d . . . . .
C2 C 0.0324(4) 1.1942(3) 0.8088(2) 0.0268(9) Uani 1 1 d . . . . .
C3 C 0.4877(4) 1.1739(3) 0.8379(3) 0.0304(9) Uani 1 1 d . . . . .
C4 C 0.5327(4) 1.2723(3) 0.8032(2) 0.0282(9) Uani 1 1 d . . . . .
C5 C 0.2356(4) 1.4499(3) 0.7129(2) 0.0276(9) Uani 1 1 d . . . . .
C6 C 0.2609(4) 1.5184(3) 0.7790(2) 0.0280(9) Uani 1 1 d . . . . .
C7 C 0.1723(4) 1.6589(3) 0.4961(3) 0.0312(9) Uani 1 1 d . . . . .
C8 C 0.2813(4) 1.7328(3) 0.5003(3) 0.0310(9) Uani 1 1 d . . . . .
O17 O 0.3978(4) 0.9744(3) 0.4765(3) 0.0629(12) Uani 1 1 d . . . . .
H17D H 0.476307 0.971027 0.474854 0.094 Uiso 1 1 d G . . . .
H17E H 0.374034 0.913109 0.476649 0.094 Uiso 1 1 d G . . . .
O18 O 0.1857(13) 1.3945(7) 0.4991(7) 0.195(4) Uani 1 1 d . . . . .
H18A H 0.162815 1.388535 0.543023 0.292 Uiso 1 1 d G . . . .
H18B H 0.250225 1.431312 0.501109 0.292 Uiso 1 1 d G . . . .
N1 N 0.2765(5) 1.1039(3) 0.3787(3) 0.0565(13) Uani 1 1 d . . . . .
H1 H 0.302950 1.063355 0.420422 0.068 Uiso 1 1 calc R . . . .
N2 N 0.1275(4) 1.0670(4) 0.5059(3) 0.0502(11) Uani 1 1 d . . . . .
N3 N 0.3174(5) 1.0762(4) 0.6105(3) 0.0574(13) Uani 1 1 d . . . . .
H3 H 0.323138 1.045972 0.562010 0.069 Uiso 1 1 calc R . . . .
C9 C 0.3223(8) 1.2077(5) 0.3896(4) 0.084(2) Uani 1 1 d . . . . .
H9A H 0.410951 1.206856 0.393420 0.125 Uiso 1 1 calc GR . . . .
H9B H 0.287399 1.235015 0.433316 0.125 Uiso 1 1 calc GR . . . .
H9C H 0.298274 1.248960 0.349046 0.125 Uiso 1 1 calc GR . . . .
C10 C 0.3307(8) 1.0592(6) 0.3136(4) 0.084(2) Uani 1 1 d . . . . .
H10A H 0.309986 1.099837 0.272115 0.127 Uiso 1 1 calc GR . . . .
H10B H 0.298558 0.992113 0.307000 0.127 Uiso 1 1 calc GR . . . .
H10C H 0.419100 1.056182 0.318717 0.127 Uiso 1 1 calc GR . . . .
C11 C 0.1370(6) 1.0988(6) 0.3744(3) 0.0673(18) Uani 1 1 d . . . . .
H11A H 0.108380 1.144484 0.336803 0.081 Uiso 1 1 calc R . . . .
H11B H 0.112486 1.030833 0.360933 0.081 Uiso 1 1 calc R . . . .
C12 C 0.0759(7) 1.1264(6) 0.4450(4) 0.0721(19) Uani 1 1 d . . . . .
H12A H 0.088016 1.197939 0.454448 0.087 Uiso 1 1 calc R . . . .
H12B H -0.012456 1.114063 0.441481 0.087 Uiso 1 1 calc R . . . .
C13 C 0.0834(6) 0.9622(5) 0.5044(4) 0.0667(17) Uani 1 1 d . . . . .
H13A H 0.118514 0.925588 0.544387 0.100 Uiso 1 1 calc GR . . . .
H13B H 0.108043 0.930946 0.459594 0.100 Uiso 1 1 calc GR . . . .
H13C H -0.005316 0.961370 0.508097 0.100 Uiso 1 1 calc GR . . . .
C14 C 0.1009(7) 1.1134(6) 0.5759(3) 0.0694(19) Uani 1 1 d . . . . .
H14A H 0.015173 1.100876 0.588828 0.083 Uiso 1 1 calc R . . . .
H14B H 0.112781 1.185919 0.572530 0.083 Uiso 1 1 calc R . . . .
C15 C 0.1836(6) 1.0715(6) 0.6335(3) 0.0666(18) Uani 1 1 d . . . . .
H15A H 0.160942 1.001891 0.643293 0.080 Uiso 1 1 calc R . . . .
H15B H 0.172695 1.109934 0.677926 0.080 Uiso 1 1 calc R . . . .
C16 C 0.3631(9) 1.1798(5) 0.6052(5) 0.093(3) Uani 1 1 d . . . . .
H16A H 0.350349 1.213862 0.650581 0.139 Uiso 1 1 calc GR . . . .
H16B H 0.319073 1.214785 0.567479 0.139 Uiso 1 1 calc GR . . . .
H16C H 0.449947 1.178977 0.593935 0.139 Uiso 1 1 calc GR . . . .
C17 C 0.3966(8) 1.0156(6) 0.6596(5) 0.094(3) Uani 1 1 d . . . . .
H17A H 0.477566 1.008535 0.638736 0.141 Uiso 1 1 calc GR . . . .
H17B H 0.360407 0.949955 0.666309 0.141 Uiso 1 1 calc GR . . . .
H17C H 0.403015 1.049106 0.705709 0.141 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O1 2.236(3) . ?
Sc1 O3 2.185(3) . ?
Sc1 O5 2.212(3) . ?
Sc1 O7 2.241(3) . ?
Sc1 O9 2.221(3) . ?
Sc1 O11 2.208(3) . ?
Sc1 O14 2.225(3) 4_585 ?
Sc1 O16 2.315(3) 4_585 ?
Sc2 O2 2.217(3) 3_556 ?
Sc2 O4 2.250(3) 3_556 ?
Sc2 O6 2.226(3) 3_656 ?
Sc2 O8 2.219(3) 3_656 ?
Sc2 O10 2.237(3) . ?
Sc2 O12 2.189(3) . ?
Sc2 O13 2.224(3) . ?
Sc2 O15 2.285(3) . ?
O1 C1 1.243(5) . ?
O2 C1 1.252(5) . ?
O3 C2 1.259(5) . ?
O4 C2 1.238(5) . ?
O5 C3 1.248(5) . ?
O6 C3 1.238(5) . ?
O7 C4 1.263(5) . ?
O8 C4 1.246(5) . ?
O9 C5 1.243(5) . ?
O10 C5 1.249(5) . ?
O11 C6 1.252(5) . ?
O12 C6 1.248(5) . ?
O13 C7 1.252(5) . ?
O14 C7 1.240(5) . ?
O15 C8 1.240(6) . ?
O16 C8 1.252(6) . ?
C1 C2 1.530(6) . ?
C3 C4 1.529(6) . ?
C5 C6 1.541(5) . ?
C7 C8 1.531(6) . ?
O17 H17D 0.8497 . ?
O17 H17E 0.8506 . ?
O18 H18A 0.8503 . ?
O18 H18B 0.8500 . ?
N1 H1 0.9800 . ?
N1 C9 1.472(8) . ?
N1 C10 1.460(8) . ?
N1 C11 1.510(9) . ?
N2 C12 1.478(7) . ?
N2 C13 1.466(8) . ?
N2 C14 1.457(7) . ?
N3 H3 0.9800 . ?
N3 C15 1.507(8) . ?
N3 C16 1.460(8) . ?
N3 C17 1.480(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.503(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.493(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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 Sc1 O7 146.17(12) . . ?
O1 Sc1 O16 73.36(12) . 4_585 ?
O3 Sc1 O1 73.87(11) . . ?
O3 Sc1 O5 73.95(12) . . ?
O3 Sc1 O7 118.97(12) . . ?
O3 Sc1 O9 76.87(11) . . ?
O3 Sc1 O11 139.48(12) . . ?
O3 Sc1 O14 143.96(12) . 4_585 ?
O3 Sc1 O16 76.16(12) . 4_585 ?
O5 Sc1 O1 140.30(12) . . ?
O5 Sc1 O7 71.57(12) . . ?
O5 Sc1 O9 114.42(12) . . ?
O5 Sc1 O14 84.82(13) . 4_585 ?
O5 Sc1 O16 76.88(13) . 4_585 ?
O7 Sc1 O16 138.09(12) . 4_585 ?
O9 Sc1 O1 79.77(12) . . ?
O9 Sc1 O7 73.90(12) . . ?
O9 Sc1 O14 139.09(12) . 4_585 ?
O9 Sc1 O16 146.14(12) . 4_585 ?
O11 Sc1 O1 73.98(12) . . ?
O11 Sc1 O5 144.38(12) . . ?
O11 Sc1 O7 78.47(12) . . ?
O11 Sc1 O9 73.72(11) . . ?
O11 Sc1 O14 70.92(12) . 4_585 ?
O11 Sc1 O16 116.69(12) . 4_585 ?
O14 Sc1 O1 108.92(12) 4_585 . ?
O14 Sc1 O7 79.46(12) 4_585 . ?
O14 Sc1 O16 70.78(11) 4_585 4_585 ?
O2 Sc2 O4 71.88(12) 3_556 3_556 ?
O2 Sc2 O6 140.57(12) 3_556 3_656 ?
O2 Sc2 O8 74.20(12) 3_556 3_656 ?
O2 Sc2 O10 143.90(12) 3_556 . ?
O2 Sc2 O13 85.02(13) 3_556 . ?
O2 Sc2 O15 76.52(12) 3_556 . ?
O4 Sc2 O15 138.32(12) 3_556 . ?
O6 Sc2 O4 145.70(12) 3_656 3_556 ?
O6 Sc2 O10 74.85(11) 3_656 . ?
O6 Sc2 O15 73.59(12) 3_656 . ?
O8 Sc2 O4 119.98(13) 3_656 3_556 ?
O8 Sc2 O6 73.61(11) 3_656 3_656 ?
O8 Sc2 O10 138.20(12) 3_656 . ?
O8 Sc2 O13 143.79(12) 3_656 . ?
O8 Sc2 O15 74.88(12) 3_656 . ?
O10 Sc2 O4 75.99(12) . 3_556 ?
O10 Sc2 O15 120.71(12) . . ?
O12 Sc2 O2 111.93(12) . 3_556 ?
O12 Sc2 O4 74.43(12) . 3_556 ?
O12 Sc2 O6 80.38(12) . 3_656 ?
O12 Sc2 O8 74.50(12) . 3_656 ?
O12 Sc2 O10 73.78(11) . . ?
O12 Sc2 O13 141.59(12) . . ?
O12 Sc2 O15 144.23(13) . . ?
O13 Sc2 O4 79.19(12) . 3_556 ?
O13 Sc2 O6 108.76(12) . 3_656 ?
O13 Sc2 O10 73.07(12) . . ?
O13 Sc2 O15 71.57(12) . . ?
C1 O1 Sc1 114.4(3) . . ?
C1 O2 Sc2 117.4(3) . 3_546 ?
C2 O3 Sc1 116.0(3) . . ?
C2 O4 Sc2 116.4(3) . 3_546 ?
C3 O5 Sc1 117.9(3) . . ?
C3 O6 Sc2 115.2(3) . 3_646 ?
C4 O7 Sc1 116.2(3) . . ?
C4 O8 Sc2 115.1(3) . 3_646 ?
C5 O9 Sc1 116.3(3) . . ?
C5 O10 Sc2 116.0(3) . . ?
C6 O11 Sc1 116.6(3) . . ?
C6 O12 Sc2 117.0(3) . . ?
C7 O13 Sc2 118.7(3) . . ?
C7 O14 Sc1 118.6(3) . 4_584 ?
C8 O15 Sc2 116.9(3) . . ?
C8 O16 Sc1 115.7(3) . 4_584 ?
O1 C1 O2 127.2(4) . . ?
O1 C1 C2 117.4(4) . . ?
O2 C1 C2 115.5(4) . . ?
O3 C2 C1 116.2(4) . . ?
O4 C2 O3 127.2(4) . . ?
O4 C2 C1 116.6(4) . . ?
O5 C3 C4 115.2(4) . . ?
O6 C3 O5 127.7(4) . . ?
O6 C3 C4 117.1(4) . . ?
O7 C4 C3 115.5(4) . . ?
O8 C4 O7 127.3(4) . . ?
O8 C4 C3 117.2(4) . . ?
O9 C5 O10 127.4(4) . . ?
O9 C5 C6 116.7(3) . . ?
O10 C5 C6 115.9(3) . . ?
O11 C6 C5 116.4(3) . . ?
O12 C6 O11 126.4(4) . . ?
O12 C6 C5 117.2(3) . . ?
O13 C7 C8 116.3(4) . . ?
O14 C7 O13 127.0(4) . . ?
O14 C7 C8 116.7(4) . . ?
O15 C8 O16 127.9(4) . . ?
O15 C8 C7 116.4(4) . . ?
O16 C8 C7 115.7(4) . . ?
H17D O17 H17E 104.5 . . ?
H18A O18 H18B 104.5 . . ?
C9 N1 H1 107.8 . . ?
C9 N1 C11 112.5(6) . . ?
C10 N1 H1 107.8 . . ?
C10 N1 C9 110.8(6) . . ?
C10 N1 C11 109.8(6) . . ?
C11 N1 H1 107.8 . . ?
C13 N2 C12 111.4(5) . . ?
C14 N2 C12 111.9(5) . . ?
C14 N2 C13 110.6(5) . . ?
C15 N3 H3 107.5 . . ?
C16 N3 H3 107.5 . . ?
C16 N3 C15 112.4(6) . . ?
C16 N3 C17 110.7(6) . . ?
C17 N3 H3 107.5 . . ?
C17 N3 C15 111.0(6) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.1 . . ?
N1 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 N1 112.5(5) . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
N2 C12 C11 111.2(5) . . ?
N2 C12 H12A 109.4 . . ?
N2 C12 H12B 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 C15 110.8(5) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
N3 C15 H15A 109.4 . . ?
N3 C15 H15B 109.4 . . ?
C14 C15 N3 111.0(5) . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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 H1 O17 0.98 1.87 2.810(6) 159.6 . yes
N3 H3 O17 0.98 2.01 2.941(7) 158.9 . 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
Sc1 O1 C1 O2 172.9(4) . . . . ?
Sc1 O1 C1 C2 -9.3(5) . . . . ?
Sc1 O3 C2 O4 -168.9(4) . . . . ?
Sc1 O3 C2 C1 12.8(5) . . . . ?
Sc1 O5 C3 O6 165.6(4) . . . . ?
Sc1 O5 C3 C4 -14.6(6) . . . . ?
Sc1 O7 C4 O8 -166.5(4) . . . . ?
Sc1 O7 C4 C3 14.5(5) . . . . ?
Sc1 O9 C5 O10 175.9(3) . . . . ?
Sc1 O9 C5 C6 -4.6(5) . . . . ?
Sc1 O11 C6 O12 -177.3(4) . . . . ?
Sc1 O11 C6 C5 2.6(4) . . . . ?
Sc1 O14 C7 O13 -166.7(4) 4_584 . . . ?
Sc1 O14 C7 C8 12.8(5) 4_584 . . . ?
Sc1 O16 C8 O15 168.9(4) 4_584 . . . ?
Sc1 O16 C8 C7 -11.4(5) 4_584 . . . ?
Sc2 O2 C1 O1 -168.7(4) 3_546 . . . ?
Sc2 O2 C1 C2 13.5(6) 3_546 . . . ?
Sc2 O4 C2 O3 172.3(4) 3_546 . . . ?
Sc2 O4 C2 C1 -9.3(5) 3_546 . . . ?
Sc2 O6 C3 O5 -170.4(4) 3_646 . . . ?
Sc2 O6 C3 C4 9.8(5) 3_646 . . . ?
Sc2 O8 C4 O7 170.5(4) 3_646 . . . ?
Sc2 O8 C4 C3 -10.5(5) 3_646 . . . ?
Sc2 O10 C5 O9 176.5(4) . . . . ?
Sc2 O10 C5 C6 -3.0(4) . . . . ?
Sc2 O12 C6 O11 -178.3(3) . . . . ?
Sc2 O12 C6 C5 1.8(5) . . . . ?
Sc2 O13 C7 O14 177.6(4) . . . . ?
Sc2 O13 C7 C8 -1.8(5) . . . . ?
Sc2 O15 C8 O16 -176.9(4) . . . . ?
Sc2 O15 C8 C7 3.4(5) . . . . ?
O1 C1 C2 O3 -2.1(7) . . . . ?
O1 C1 C2 O4 179.3(4) . . . . ?
O2 C1 C2 O3 175.9(4) . . . . ?
O2 C1 C2 O4 -2.6(7) . . . . ?
O5 C3 C4 O7 -0.2(6) . . . . ?
O5 C3 C4 O8 -179.3(4) . . . . ?
O6 C3 C4 O7 179.6(4) . . . . ?
O6 C3 C4 O8 0.5(7) . . . . ?
O9 C5 C6 O11 1.4(5) . . . . ?
O9 C5 C6 O12 -178.7(5) . . . . ?
O10 C5 C6 O11 -179.1(4) . . . . ?
O10 C5 C6 O12 0.8(5) . . . . ?
O13 C7 C8 O15 -1.2(6) . . . . ?
O13 C7 C8 O16 179.1(4) . . . . ?
O14 C7 C8 O15 179.4(4) . . . . ?
O14 C7 C8 O16 -0.4(6) . . . . ?
N1 C11 C12 N2 -52.1(8) . . . . ?
N2 C14 C15 N3 51.1(8) . . . . ?
C9 N1 C11 C12 -66.3(7) . . . . ?
C10 N1 C11 C12 169.8(6) . . . . ?
C12 N2 C14 C15 -162.9(6) . . . . ?
C13 N2 C12 C11 -74.2(7) . . . . ?
C13 N2 C14 C15 72.2(7) . . . . ?
C14 N2 C12 C11 161.4(6) . . . . ?
C16 N3 C15 C14 67.5(8) . . . . ?
C17 N3 C15 C14 -167.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55(5)
2 0.45(5)

# start Validation Reply Form
_vrf_PLAT420_mo_g2_69_4_1_0ma_a  
;
PROBLEM: D-H Bond Without Acceptor O18 --H18B. Please Check
RESPONSE: This problem is caused by the disorder of water molecules due to the weak O-H --O hydrogen bonds.
;
# 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_mo_g2_53_3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2359192'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan University
China
;
_audit_update_record             
;
2024-05-30 deposited with the CCDC.	2024-06-19 downloaded from the CCDC.
;
_audit_creation_date             2024-05-21
_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         'C8 In2 O16, C9 H25 N3'
_chemical_formula_sum            'C17 H25 In2 N3 O16'
_chemical_formula_weight         757.04
_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'

_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                   8.4592(5)
_cell_length_b                   16.8623(5)
_cell_length_c                   8.8757(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.942(5)
_cell_angle_gamma                90
_cell_volume                     1247.03(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.488
_cell_measurement_theta_min      2.329
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.451
_exptl_absorpt_coefficient_mu    1.933
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0925 before and 0.0441 after correction. The Ratio of minimum to maximum transmission is 0.8112. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0243
_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       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20821
_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         27.501
_diffrn_reflns_theta_min         2.330
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Adventure'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                5544
_reflns_number_total             5717
_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         0.804
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Flack x determined using 2620 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5717
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0188
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+0.4358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0463
_refine_ls_wR_factor_ref         0.0466
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N3) = Uanis(C15)
3.a Ternary CH refined with riding coordinates:
 N1(H1), N3(H3)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_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 0.24927(3) 0.62415(2) 0.76267(3) 0.02172(7) Uani 1 1 d . . . . .
In2 In 0.24171(3) 0.35583(2) 0.17086(3) 0.02175(7) Uani 1 1 d . . . . .
O1 O 0.4774(4) 0.65641(17) 0.9077(4) 0.0281(6) Uani 1 1 d . . . . .
O2 O 0.6747(4) 0.74506(18) 0.9359(4) 0.0296(7) Uani 1 1 d . . . . .
O3 O 0.3348(4) 0.73183(17) 0.6511(4) 0.0288(7) Uani 1 1 d . . . . .
O4 O 0.5179(3) 0.82654(17) 0.6938(4) 0.0277(6) Uani 1 1 d . . . . .
O5 O 0.2109(4) 0.56042(18) 0.5540(4) 0.0326(7) Uani 1 1 d . . . . .
O6 O 0.4729(4) 0.5747(2) 0.5644(4) 0.0426(8) Uani 1 1 d . . . . .
O7 O 0.2410(4) 0.43401(18) 0.3615(4) 0.0320(7) Uani 1 1 d . . . . .
O8 O 0.4116(4) 0.5128(2) 0.2664(4) 0.0403(8) Uani 1 1 d . . . . .
O9 O 0.3634(4) 0.40198(17) -0.0073(4) 0.0293(6) Uani 1 1 d . . . . .
O10 O 0.3773(4) 0.50601(17) -0.1581(4) 0.0311(7) Uani 1 1 d . . . . .
O11 O 0.0923(3) 0.46107(18) 0.0653(4) 0.0332(7) Uani 1 1 d . . . . .
O12 O 0.1007(4) 0.56179(19) -0.0958(4) 0.0354(7) Uani 1 1 d . . . . .
O13 O 0.1694(4) 0.26692(18) 0.3346(4) 0.0300(7) Uani 1 1 d . . . . .
O14 O -0.0109(4) 0.17242(17) 0.3510(4) 0.0290(7) Uani 1 1 d . . . . .
O15 O 0.0096(4) 0.30830(19) 0.0592(4) 0.0347(8) Uani 1 1 d . . . . .
O16 O -0.1801(4) 0.22085(19) 0.0827(4) 0.0339(8) Uani 1 1 d . . . . .
C1 C 0.5440(5) 0.7170(2) 0.8689(5) 0.0224(8) Uani 1 1 d . . . . .
C2 C 0.4581(5) 0.7622(2) 0.7255(5) 0.0220(8) Uani 1 1 d . . . . .
C3 C 0.3422(5) 0.5474(2) 0.5064(5) 0.0274(8) Uani 1 1 d . . . . .
C4 C 0.3318(5) 0.4948(2) 0.3642(5) 0.0266(8) Uani 1 1 d . . . . .
C5 C 0.3132(5) 0.4672(2) -0.0677(5) 0.0230(8) Uani 1 1 d . . . . .
C6 C 0.1552(5) 0.4997(2) -0.0278(5) 0.0259(8) Uani 1 1 d . . . . .
C7 C 0.0451(5) 0.2288(2) 0.2856(5) 0.0244(8) Uani 1 1 d . . . . .
C8 C -0.0501(5) 0.2543(2) 0.1285(5) 0.0242(8) Uani 1 1 d . . . . .
N1 N 0.7393(5) 0.5344(3) 0.2587(5) 0.0463(11) Uani 1 1 d . . . . .
H1 H 0.631965 0.543338 0.283027 0.056 Uiso 1 1 calc R . . . .
N2 N 0.8204(6) 0.4027(3) 0.6010(6) 0.0529(12) Uani 1 1 d . . . . .
N3 N 0.5888(6) 0.2986(3) 0.6717(5) 0.0521(9) Uani 1 1 d . . . . .
H3 H 0.624367 0.310559 0.574846 0.063 Uiso 1 1 calc R . . . .
C9 C 0.8300(11) 0.6072(4) 0.2904(10) 0.080(2) Uani 1 1 d . . . . .
H9A H 0.931343 0.601955 0.256655 0.120 Uiso 1 1 calc GR . . . .
H9B H 0.847816 0.617458 0.398412 0.120 Uiso 1 1 calc GR . . . .
H9C H 0.770885 0.650364 0.237185 0.120 Uiso 1 1 calc GR . . . .
C10 C 0.7207(7) 0.5140(5) 0.0956(8) 0.0621(17) Uani 1 1 d . . . . .
H10A H 0.663564 0.555576 0.035503 0.093 Uiso 1 1 calc GR . . . .
H10B H 0.661733 0.465264 0.077092 0.093 Uiso 1 1 calc GR . . . .
H10C H 0.824677 0.507654 0.067681 0.093 Uiso 1 1 calc GR . . . .
C11 C 0.8148(7) 0.4649(4) 0.3556(7) 0.0502(13) Uani 1 1 d . . . . .
H11A H 0.756177 0.416642 0.323215 0.060 Uiso 1 1 calc R . . . .
H11B H 0.924815 0.457835 0.340430 0.060 Uiso 1 1 calc R . . . .
C12 C 0.8122(7) 0.4793(4) 0.5222(7) 0.0530(14) Uani 1 1 d . . . . .
H12A H 0.902925 0.512019 0.566037 0.064 Uiso 1 1 calc R . . . .
H12B H 0.714435 0.506851 0.534038 0.064 Uiso 1 1 calc R . . . .
C13 C 0.9842(9) 0.3724(4) 0.6218(9) 0.073(2) Uani 1 1 d . . . . .
H13A H 1.058321 0.415509 0.646374 0.110 Uiso 1 1 calc GR . . . .
H13B H 1.002182 0.347409 0.529058 0.110 Uiso 1 1 calc GR . . . .
H13C H 0.999818 0.334447 0.703555 0.110 Uiso 1 1 calc GR . . . .
C14 C 0.7611(10) 0.4120(5) 0.7451(7) 0.075(3) Uani 1 1 d . . . . .
H14A H 0.848574 0.429606 0.823310 0.090 Uiso 1 1 calc R . . . .
H14B H 0.679126 0.452820 0.732833 0.090 Uiso 1 1 calc R . . . .
C15 C 0.6947(7) 0.3399(4) 0.7960(6) 0.0521(9) Uani 1 1 d . . . . .
H15A H 0.634498 0.352598 0.876454 0.063 Uiso 1 1 calc R . . . .
H15B H 0.781775 0.304777 0.838778 0.063 Uiso 1 1 calc R . . . .
C16 C 0.6121(15) 0.2141(5) 0.7037(10) 0.104(4) Uani 1 1 d . . . . .
H16A H 0.724026 0.201431 0.713528 0.156 Uiso 1 1 calc GR . . . .
H16B H 0.552266 0.183961 0.621264 0.156 Uiso 1 1 calc GR . . . .
H16C H 0.575271 0.201378 0.797198 0.156 Uiso 1 1 calc GR . . . .
C17 C 0.4174(8) 0.3196(5) 0.6574(8) 0.078(2) Uani 1 1 d . . . . .
H17A H 0.381192 0.308240 0.751753 0.117 Uiso 1 1 calc GR . . . .
H17B H 0.355937 0.289198 0.576350 0.117 Uiso 1 1 calc GR . . . .
H17C H 0.403788 0.375109 0.634610 0.117 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O1 2.195(3) . ?
In1 O3 2.247(3) . ?
In1 O5 2.117(3) . ?
In1 O10 2.318(3) 1_556 ?
In1 O12 2.193(3) 1_556 ?
In1 O14 2.246(3) 2_556 ?
In1 O16 2.272(3) 2_556 ?
In2 O2 2.263(3) 2_646 ?
In2 O4 2.231(3) 2_646 ?
In2 O7 2.146(3) . ?
In2 O9 2.174(3) . ?
In2 O11 2.284(3) . ?
In2 O13 2.245(3) . ?
In2 O15 2.193(3) . ?
O1 C1 1.244(5) . ?
O2 C1 1.254(5) . ?
O3 C2 1.244(5) . ?
O4 C2 1.250(5) . ?
O5 C3 1.274(5) . ?
O6 C3 1.226(5) . ?
O7 C4 1.279(5) . ?
O8 C4 1.226(6) . ?
O9 C5 1.264(5) . ?
O10 C5 1.231(5) . ?
O11 C6 1.242(5) . ?
O12 C6 1.256(5) . ?
O13 C7 1.246(5) . ?
O14 C7 1.249(5) . ?
O15 C8 1.253(5) . ?
O16 C8 1.241(5) . ?
C1 C2 1.551(5) . ?
C3 C4 1.533(6) . ?
C5 C6 1.541(5) . ?
C7 C8 1.545(5) . ?
N1 H1 0.9800 . ?
N1 C9 1.449(8) . ?
N1 C10 1.470(8) . ?
N1 C11 1.528(7) . ?
N2 C12 1.465(8) . ?
N2 C13 1.458(9) . ?
N2 C14 1.461(8) . ?
N3 H3 0.9800 . ?
N3 C15 1.471(7) . ?
N3 C16 1.459(8) . ?
N3 C17 1.476(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.503(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.443(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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 74.98(11) . . ?
O1 In1 O10 73.60(11) . 1_556 ?
O1 In1 O14 143.49(11) . 2_556 ?
O1 In1 O16 76.10(12) . 2_556 ?
O3 In1 O10 131.23(11) . 1_556 ?
O3 In1 O16 79.77(13) . 2_556 ?
O5 In1 O1 128.70(12) . . ?
O5 In1 O3 92.12(12) . . ?
O5 In1 O10 79.76(12) . 1_556 ?
O5 In1 O12 103.96(13) . 1_556 ?
O5 In1 O14 78.51(11) . 2_556 ?
O5 In1 O16 151.18(11) . 2_556 ?
O12 In1 O1 108.39(12) 1_556 . ?
O12 In1 O3 154.17(12) 1_556 . ?
O12 In1 O10 72.42(11) 1_556 1_556 ?
O12 In1 O14 82.67(12) 1_556 2_556 ?
O12 In1 O16 76.43(13) 1_556 2_556 ?
O14 In1 O3 80.88(11) 2_556 . ?
O14 In1 O10 141.63(11) 2_556 1_556 ?
O14 In1 O16 72.94(11) 2_556 2_556 ?
O16 In1 O10 126.08(12) 2_556 1_556 ?
O2 In2 O11 131.33(12) 2_646 . ?
O4 In2 O2 73.80(11) 2_646 2_646 ?
O4 In2 O11 141.37(11) 2_646 . ?
O4 In2 O13 80.12(11) 2_646 . ?
O7 In2 O2 151.79(12) . 2_646 ?
O7 In2 O4 80.68(11) . 2_646 ?
O7 In2 O9 114.83(12) . . ?
O7 In2 O11 76.67(12) . . ?
O7 In2 O13 82.03(12) . . ?
O7 In2 O15 117.17(13) . . ?
O9 In2 O2 76.66(11) . 2_646 ?
O9 In2 O4 88.22(12) . 2_646 ?
O9 In2 O11 73.82(11) . . ?
O9 In2 O13 157.79(11) . . ?
O9 In2 O15 107.55(12) . . ?
O13 In2 O2 81.94(12) . 2_646 ?
O13 In2 O11 126.25(12) . . ?
O15 In2 O2 80.16(12) . 2_646 ?
O15 In2 O4 145.50(12) . 2_646 ?
O15 In2 O11 73.13(11) . . ?
O15 In2 O13 74.09(11) . . ?
C1 O1 In1 115.8(3) . . ?
C1 O2 In2 115.2(3) . 2_656 ?
C2 O3 In1 113.7(3) . . ?
C2 O4 In2 116.0(3) . 2_656 ?
C3 O5 In1 111.5(3) . . ?
C4 O7 In2 115.0(3) . . ?
C5 O9 In2 117.0(3) . . ?
C5 O10 In1 114.8(3) . 1_554 ?
C6 O11 In2 114.2(3) . . ?
C6 O12 In1 118.4(3) . 1_554 ?
C7 O13 In2 115.2(3) . . ?
C7 O14 In1 116.7(3) . 2_546 ?
C8 O15 In2 116.7(3) . . ?
C8 O16 In1 115.7(3) . 2_546 ?
O1 C1 O2 125.6(4) . . ?
O1 C1 C2 117.4(3) . . ?
O2 C1 C2 117.0(3) . . ?
O3 C2 O4 124.9(4) . . ?
O3 C2 C1 117.7(3) . . ?
O4 C2 C1 117.4(3) . . ?
O5 C3 C4 116.4(4) . . ?
O6 C3 O5 124.8(4) . . ?
O6 C3 C4 118.9(4) . . ?
O7 C4 C3 115.3(4) . . ?
O8 C4 O7 126.0(4) . . ?
O8 C4 C3 118.6(4) . . ?
O9 C5 C6 116.9(3) . . ?
O10 C5 O9 125.8(4) . . ?
O10 C5 C6 117.2(3) . . ?
O11 C6 O12 126.4(4) . . ?
O11 C6 C5 117.0(3) . . ?
O12 C6 C5 116.5(4) . . ?
O13 C7 O14 126.5(4) . . ?
O13 C7 C8 116.7(3) . . ?
O14 C7 C8 116.8(3) . . ?
O15 C8 C7 117.0(3) . . ?
O16 C8 O15 125.4(4) . . ?
O16 C8 C7 117.6(3) . . ?
C9 N1 H1 107.9 . . ?
C9 N1 C10 110.7(6) . . ?
C9 N1 C11 112.6(5) . . ?
C10 N1 H1 107.9 . . ?
C10 N1 C11 109.7(5) . . ?
C11 N1 H1 107.9 . . ?
C13 N2 C12 109.5(5) . . ?
C13 N2 C14 112.9(6) . . ?
C14 N2 C12 109.2(6) . . ?
C15 N3 H3 108.7 . . ?
C15 N3 C17 114.4(5) . . ?
C16 N3 H3 108.7 . . ?
C16 N3 C15 105.8(6) . . ?
C16 N3 C17 110.4(7) . . ?
C17 N3 H3 108.7 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 N1 110.7(5) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
N2 C12 C11 108.6(5) . . ?
N2 C12 H12A 110.0 . . ?
N2 C12 H12B 110.0 . . ?
C11 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 H14A 108.9 . . ?
N2 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 N2 113.3(6) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
N3 C15 H15A 109.1 . . ?
N3 C15 H15B 109.1 . . ?
C14 C15 N3 112.6(5) . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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 H1 O8 0.98 1.91 2.808(5) 150.2 . yes
N3 H3 O3 0.98 2.48 3.246(6) 134.9 2_646 yes
N3 H3 O4 0.98 2.49 3.249(6) 133.7 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 O1 C1 O2 -179.7(3) . . . . ?
In1 O1 C1 C2 0.5(4) . . . . ?
In1 O3 C2 O4 -172.5(3) . . . . ?
In1 O3 C2 C1 7.2(4) . . . . ?
In1 O5 C3 O6 -6.9(5) . . . . ?
In1 O5 C3 C4 174.3(3) . . . . ?
In1 O10 C5 O9 -178.6(3) 1_554 . . . ?
In1 O10 C5 C6 3.3(5) 1_554 . . . ?
In1 O12 C6 O11 174.0(4) 1_554 . . . ?
In1 O12 C6 C5 -7.8(5) 1_554 . . . ?
In1 O14 C7 O13 175.0(4) 2_546 . . . ?
In1 O14 C7 C8 -4.4(5) 2_546 . . . ?
In1 O16 C8 O15 179.2(4) 2_546 . . . ?
In1 O16 C8 C7 -2.1(5) 2_546 . . . ?
In2 O2 C1 O1 179.5(3) 2_656 . . . ?
In2 O2 C1 C2 -0.8(4) 2_656 . . . ?
In2 O4 C2 O3 -171.3(3) 2_656 . . . ?
In2 O4 C2 C1 9.0(4) 2_656 . . . ?
In2 O7 C4 O8 3.0(6) . . . . ?
In2 O7 C4 C3 -175.4(3) . . . . ?
In2 O9 C5 O10 172.1(3) . . . . ?
In2 O9 C5 C6 -9.8(5) . . . . ?
In2 O11 C6 O12 -176.7(4) . . . . ?
In2 O11 C6 C5 5.2(5) . . . . ?
In2 O13 C7 O14 174.1(4) . . . . ?
In2 O13 C7 C8 -6.5(4) . . . . ?
In2 O15 C8 O16 179.8(4) . . . . ?
In2 O15 C8 C7 1.2(5) . . . . ?
O1 C1 C2 O3 -5.6(5) . . . . ?
O1 C1 C2 O4 174.2(4) . . . . ?
O2 C1 C2 O3 174.7(4) . . . . ?
O2 C1 C2 O4 -5.6(5) . . . . ?
O5 C3 C4 O7 -42.1(5) . . . . ?
O5 C3 C4 O8 139.4(4) . . . . ?
O6 C3 C4 O7 139.1(4) . . . . ?
O6 C3 C4 O8 -39.4(6) . . . . ?
O9 C5 C6 O11 2.8(6) . . . . ?
O9 C5 C6 O12 -175.5(4) . . . . ?
O10 C5 C6 O11 -178.9(4) . . . . ?
O10 C5 C6 O12 2.8(6) . . . . ?
O13 C7 C8 O15 3.8(5) . . . . ?
O13 C7 C8 O16 -175.0(4) . . . . ?
O14 C7 C8 O15 -176.7(4) . . . . ?
O14 C7 C8 O16 4.5(5) . . . . ?
N1 C11 C12 N2 156.6(5) . . . . ?
N2 C14 C15 N3 -44.8(9) . . . . ?
C9 N1 C11 C12 64.8(7) . . . . ?
C10 N1 C11 C12 -171.4(5) . . . . ?
C12 N2 C14 C15 153.0(6) . . . . ?
C13 N2 C12 C11 76.1(6) . . . . ?
C13 N2 C14 C15 -84.9(7) . . . . ?
C14 N2 C12 C11 -159.8(5) . . . . ?
C16 N3 C15 C14 145.4(7) . . . . ?
C17 N3 C15 C14 -92.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
