# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_Pr(hpo)(mpo)2(H2O)2
_database_code_depnum_ccdc_archive 'CCDC 2292292'
loop_
_audit_author_name
_audit_author_address
'Qiuyin Zhu'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2023-09-04 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_audit_creation_date             2023-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Pr(hpo)(mpo)2(H2O)2
_chemical_formula_moiety         'C15 H16 N3 O6 Pr S2'
_chemical_formula_sum            'C15 H16 N3 O6 Pr S2'
_chemical_formula_weight         539.34
_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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   6.5405(4)
_cell_length_b                   10.9927(6)
_cell_length_c                   14.4650(8)
_cell_angle_alpha                68.977(2)
_cell_angle_beta                 81.458(2)
_cell_angle_gamma                76.809(2)
_cell_volume                     942.61(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.587
_shelx_estimated_absorpt_T_min   0.389
_exptl_absorpt_coefficient_mu    2.843
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0915 before and 0.0565 after correction.
The Ratio of minimum to maximum transmission is 0.9210.
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    1.900
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26031
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_min         2.076
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3899
_reflns_number_total             4359
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.468
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4359
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.118
_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)+(0.0201P)²+3.0542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O6-H6A = O6-H6B
 0.87 with sigma of 0.02
 O5-H5A = O5-H5B
 0.87 with sigma of 0.02
 H5A-H5A_$1
 2.1 with sigma of 0.02
 H6A-H6B
 1.38 with sigma of 0.04
 H5A-H5B
 1.38 with sigma of 0.04
 Pr1-H6A \\sim Pr1-H6B
 with sigma of 0.02
 Pr1-H5A \\sim Pr1-H5B
 with sigma of 0.02
3. Rigid bond restraints
 O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C4, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C16 \\sim C2 \\sim C3 \\sim C15 \\sim C4: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O2 \\sim C4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C16) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C15)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C6(H6), C7(H7), C8(H8), C15(H15), C3(H3), C2(H2), C16(H16), C11(H11),
 C12(H12), C13(H13), C14(H14)
;
_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
Pr1 Pr 0.27040(3) 0.59511(2) 0.65847(2) 0.02260(7) Uani 1 1 d D . . . .
S1 S 0.05988(17) 0.72778(12) 0.79799(8) 0.0352(2) Uani 1 1 d . . . . .
S3 S 0.15187(19) 0.34114(12) 0.78334(10) 0.0427(3) Uani 1 1 d . . . . .
O5 O 0.1947(5) 0.5468(4) 0.5083(2) 0.0411(8) Uani 1 1 d D . . . .
H5A H 0.157(2) 0.475(2) 0.518(3) 0.062 Uiso 1 1 d D U . . .
H5B H 0.273(7) 0.571(5) 0.455(2) 0.062 Uiso 1 1 d D U . . .
O3 O 0.4980(4) 0.6017(3) 0.7759(2) 0.0293(6) Uani 1 1 d . . . . .
O2 O 0.1680(5) 0.8195(3) 0.5265(3) 0.0412(8) Uani 1 1 d . U . . .
O1 O 0.5647(4) 0.6773(3) 0.5414(2) 0.0282(6) Uani 1 1 d . . . . .
O4 O 0.5438(4) 0.4021(3) 0.6672(2) 0.0300(6) Uani 1 1 d . . . . .
O6 O -0.1196(4) 0.6228(3) 0.6610(2) 0.0352(7) Uani 1 1 d D . . . .
H6A H -0.205(4) 0.598(5) 0.7124(19) 0.053 Uiso 1 1 d D U . . .
H6B H -0.191(5) 0.640(5) 0.611(2) 0.053 Uiso 1 1 d D U . . .
N2 N 0.4507(5) 0.6418(3) 0.8558(2) 0.0260(7) Uani 1 1 d . . . . .
C9 C 0.6072(7) 0.6208(4) 0.9141(3) 0.0349(10) Uani 1 1 d . . . . .
H9 H 0.745729 0.581324 0.896796 0.042 Uiso 1 1 calc R U . . .
N1 N 0.5349(6) 0.8007(3) 0.4757(3) 0.0312(8) Uani 1 1 d . . . . .
N3 N 0.5615(5) 0.2785(3) 0.7330(2) 0.0272(7) Uani 1 1 d . . . . .
C5 C 0.2489(7) 0.6997(4) 0.8757(3) 0.0311(9) Uani 1 1 d . . . . .
C6 C 0.2116(9) 0.7335(5) 0.9633(4) 0.0453(12) Uani 1 1 d . . . . .
H6 H 0.073010 0.772148 0.981182 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3675(10) 0.7123(5) 1.0222(4) 0.0511(14) Uani 1 1 d . . . . .
H7 H 0.338013 0.736494 1.080273 0.061 Uiso 1 1 calc R U . . .
C8 C 0.5693(9) 0.6556(5) 0.9979(3) 0.0447(12) Uani 1 1 d . . . . .
H8 H 0.680183 0.640954 1.038491 0.054 Uiso 1 1 calc R U . . .
C4 C 0.3336(6) 0.8730(4) 0.4710(3) 0.0277(8) Uani 1 1 d . U . . .
C15 C 0.2981(10) 1.0017(5) 0.4060(4) 0.0527(13) Uani 1 1 d . U . . .
H15 H 0.159396 1.052894 0.401845 0.063 Uiso 1 1 calc R U . . .
C3 C 0.4574(12) 1.0549(5) 0.3488(4) 0.0610(15) Uani 1 1 d . U . . .
H3 H 0.430118 1.143561 0.304081 0.073 Uiso 1 1 calc R U . . .
C2 C 0.6626(11) 0.9827(6) 0.3537(4) 0.0615(15) Uani 1 1 d . U . . .
H2 H 0.774979 1.021821 0.313339 0.074 Uiso 1 1 calc R U . . .
C16 C 0.7002(9) 0.8533(5) 0.4181(4) 0.0485(12) Uani 1 1 d . U . . .
H16 H 0.838684 0.801724 0.422291 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3876(7) 0.2367(4) 0.7911(3) 0.0340(9) Uani 1 1 d . . . . .
C11 C 0.4230(9) 0.1026(5) 0.8555(4) 0.0481(13) Uani 1 1 d . . . . .
H11 H 0.307543 0.067733 0.896245 0.058 Uiso 1 1 calc R U . . .
C12 C 0.6152(11) 0.0224(5) 0.8609(4) 0.0557(15) Uani 1 1 d . . . . .
H12 H 0.632992 -0.067053 0.904442 0.067 Uiso 1 1 calc R U . . .
C13 C 0.7861(10) 0.0723(5) 0.8024(4) 0.0518(14) Uani 1 1 d . . . . .
H13 H 0.922403 0.017989 0.806454 0.062 Uiso 1 1 calc R U . . .
C14 C 0.7555(8) 0.1994(4) 0.7393(3) 0.0368(10) Uani 1 1 d . . . . .
H14 H 0.871639 0.233824 0.698903 0.044 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
Pr1 S1 2.9095(11) . ?
Pr1 S3 2.9346(12) . ?
Pr1 O5 2.552(3) . ?
Pr1 O3 2.449(3) . ?
Pr1 O2 2.535(3) . ?
Pr1 O1 2.473(3) . ?
Pr1 O4 2.420(3) . ?
Pr1 O6 2.496(3) . ?
S1 C5 1.696(5) . ?
S3 C10 1.691(5) . ?
O5 H5A 0.839(19) . ?
O5 H5B 0.849(19) . ?
O3 N2 1.350(4) . ?
O2 C4 1.363(5) . ?
O1 N1 1.338(4) . ?
O4 N3 1.341(4) . ?
O6 H6A 0.859(18) . ?
O6 H6B 0.862(18) . ?
N2 C9 1.350(5) . ?
N2 C5 1.366(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.370(6) . ?
N1 C4 1.371(5) . ?
N1 C16 1.368(6) . ?
N3 C10 1.374(5) . ?
N3 C14 1.360(5) . ?
C5 C6 1.417(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.352(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(8) . ?
C8 H8 0.9500 . ?
C4 C15 1.378(6) . ?
C15 H15 0.9500 . ?
C15 C3 1.337(9) . ?
C3 H3 0.9500 . ?
C3 C2 1.392(9) . ?
C2 H2 0.9500 . ?
C2 C16 1.382(8) . ?
C16 H16 0.9500 . ?
C10 C11 1.420(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.355(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.355(7) . ?
C14 H14 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
S1 Pr1 S3 92.80(4) . . ?
O5 Pr1 S1 140.14(8) . . ?
O5 Pr1 S3 87.68(8) . . ?
O3 Pr1 S1 65.13(7) . . ?
O3 Pr1 S3 95.59(7) . . ?
O3 Pr1 O5 154.48(10) . . ?
O3 Pr1 O2 112.45(11) . . ?
O3 Pr1 O1 80.37(9) . . ?
O3 Pr1 O6 132.17(9) . . ?
O2 Pr1 S1 84.97(7) . . ?
O2 Pr1 S3 147.53(8) . . ?
O2 Pr1 O5 74.16(11) . . ?
O1 Pr1 S1 120.95(7) . . ?
O1 Pr1 S3 138.88(7) . . ?
O1 Pr1 O5 80.62(10) . . ?
O1 Pr1 O2 65.26(9) . . ?
O1 Pr1 O6 138.34(9) . . ?
O4 Pr1 S1 135.21(7) . . ?
O4 Pr1 S3 65.32(7) . . ?
O4 Pr1 O5 80.38(11) . . ?
O4 Pr1 O3 78.09(10) . . ?
O4 Pr1 O2 134.46(9) . . ?
O4 Pr1 O1 73.87(9) . . ?
O4 Pr1 O6 130.16(11) . . ?
O6 Pr1 S1 69.42(8) . . ?
O6 Pr1 S3 72.20(8) . . ?
O6 Pr1 O5 72.88(10) . . ?
O6 Pr1 O2 76.75(10) . . ?
C5 S1 Pr1 103.24(15) . . ?
C10 S3 Pr1 101.36(15) . . ?
Pr1 O5 H5A 118(2) . . ?
Pr1 O5 H5B 118(2) . . ?
H5A O5 H5B 113(4) . . ?
N2 O3 Pr1 130.7(2) . . ?
C4 O2 Pr1 114.6(2) . . ?
N1 O1 Pr1 120.1(2) . . ?
N3 O4 Pr1 129.6(2) . . ?
Pr1 O6 H6A 127(2) . . ?
Pr1 O6 H6B 126(2) . . ?
H6A O6 H6B 106(4) . . ?
O3 N2 C9 117.8(3) . . ?
O3 N2 C5 119.7(3) . . ?
C9 N2 C5 122.5(4) . . ?
N2 C9 H9 119.5 . . ?
N2 C9 C8 121.0(5) . . ?
C8 C9 H9 119.5 . . ?
O1 N1 C4 117.3(3) . . ?
O1 N1 C16 121.0(4) . . ?
C16 N1 C4 121.7(4) . . ?
O4 N3 C10 120.0(3) . . ?
O4 N3 C14 117.4(3) . . ?
C14 N3 C10 122.7(4) . . ?
N2 C5 S1 120.5(3) . . ?
N2 C5 C6 115.9(4) . . ?
C6 C5 S1 123.7(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.9(5) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.9(5) . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 118.8(5) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
O2 C4 N1 121.7(3) . . ?
O2 C4 C15 119.5(4) . . ?
N1 C4 C15 118.8(4) . . ?
C4 C15 H15 119.8 . . ?
C3 C15 C4 120.5(6) . . ?
C3 C15 H15 119.8 . . ?
C15 C3 H3 119.4 . . ?
C15 C3 C2 121.1(5) . . ?
C2 C3 H3 119.4 . . ?
C3 C2 H2 120.5 . . ?
C16 C2 C3 119.0(5) . . ?
C16 C2 H2 120.5 . . ?
N1 C16 C2 118.9(5) . . ?
N1 C16 H16 120.5 . . ?
C2 C16 H16 120.5 . . ?
N3 C10 S3 120.7(3) . . ?
N3 C10 C11 115.1(4) . . ?
C11 C10 S3 124.2(4) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.5(5) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(5) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(5) . . ?
C14 C13 H13 120.4 . . ?
N3 C14 H14 119.4 . . ?
C13 C14 N3 121.1(5) . . ?
C13 C14 H14 119.4 . . ?

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
Pr1 S1 C5 N2 7.4(3) . . . . ?
Pr1 S1 C5 C6 -172.7(4) . . . . ?
Pr1 S3 C10 N3 -9.4(4) . . . . ?
Pr1 S3 C10 C11 170.7(4) . . . . ?
Pr1 O3 N2 C9 172.9(3) . . . . ?
Pr1 O3 N2 C5 -6.3(5) . . . . ?
Pr1 O2 C4 N1 10.3(5) . . . . ?
Pr1 O2 C4 C15 -171.6(3) . . . . ?
Pr1 O1 N1 C4 -5.5(4) . . . . ?
Pr1 O1 N1 C16 172.6(3) . . . . ?
Pr1 O4 N3 C10 18.5(5) . . . . ?
Pr1 O4 N3 C14 -161.2(3) . . . . ?
S1 C5 C6 C7 -178.4(4) . . . . ?
S3 C10 C11 C12 -178.8(4) . . . . ?
O3 N2 C9 C8 -178.2(4) . . . . ?
O3 N2 C5 S1 -2.7(5) . . . . ?
O3 N2 C5 C6 177.4(4) . . . . ?
O2 C4 C15 C3 -178.2(5) . . . . ?
O1 N1 C4 O2 -3.6(6) . . . . ?
O1 N1 C4 C15 178.3(4) . . . . ?
O1 N1 C16 C2 -177.9(4) . . . . ?
O4 N3 C10 S3 -2.1(5) . . . . ?
O4 N3 C10 C11 177.8(4) . . . . ?
O4 N3 C14 C13 -178.6(4) . . . . ?
N2 C9 C8 C7 0.2(7) . . . . ?
N2 C5 C6 C7 1.5(7) . . . . ?
C9 N2 C5 S1 178.2(3) . . . . ?
C9 N2 C5 C6 -1.7(6) . . . . ?
N1 C4 C15 C3 -0.1(7) . . . . ?
N3 C10 C11 C12 1.4(7) . . . . ?
C5 N2 C9 C8 0.9(6) . . . . ?
C5 C6 C7 C8 -0.4(8) . . . . ?
C6 C7 C8 C9 -0.5(8) . . . . ?
C4 N1 C16 C2 0.1(7) . . . . ?
C4 C15 C3 C2 -0.4(8) . . . . ?
C15 C3 C2 C16 0.8(8) . . . . ?
C3 C2 C16 N1 -0.6(8) . . . . ?
C16 N1 C4 O2 178.3(4) . . . . ?
C16 N1 C4 C15 0.2(6) . . . . ?
C10 N3 C14 C13 1.8(7) . . . . ?
C10 C11 C12 C13 0.6(8) . . . . ?
C11 C12 C13 C14 -1.4(8) . . . . ?
C12 C13 C14 N3 0.3(7) . . . . ?
C14 N3 C10 S3 177.6(3) . . . . ?
C14 N3 C10 C11 -2.5(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 11.1 0.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 2292293'
loop_
_audit_author_name
_audit_author_address
'Zhu qiuyin'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2023-09-06 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_audit_creation_date             2023-09-06
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Pr2(mpo)6(H2O)2
_chemical_formula_moiety         'C30 H28 N6 O8 Pr2 S6, 6(H2 O)'
_chemical_formula_sum            'C30 H40 N6 O14 Pr2 S6'
_chemical_formula_weight         1182.86
_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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   8.4728(5)
_cell_length_b                   9.7873(5)
_cell_length_c                   13.7277(8)
_cell_angle_alpha                92.265(2)
_cell_angle_beta                 107.891(2)
_cell_angle_gamma                92.928(2)
_cell_volume                     1080.09(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9367
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.894
_cell_measurement_theta_min      2.679
_shelx_estimated_absorpt_T_max   0.358
_shelx_estimated_absorpt_T_min   0.358
_exptl_absorpt_coefficient_mu    2.586
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5755
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1175 before and 0.0450 after correction.
The Ratio of minimum to maximum transmission is 0.7719.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1486
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44104
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         3.124
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3741
_reflns_number_total             3754
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.972
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.0236(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.077
_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)+(0.0493P)²+2.7023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0942
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups, H7 of C7, H9 of C9, H3 of C3, H12 of C12, H2 of C2, H10
  of C10, H14 of C14, H8 of C8, H4 of C4, H5 of C5, H15 of C15
 At 1.5 times of:
  H13 of C13
2.a Riding coordinates:
 O1W(H1WA,H1WB), O4W(H4WA,H4WB), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7),
 C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), O5W(H5WA,
 H5WB), O3W(H3WA,H3WB)
;
_atom_sites_solution_hydrogens   difmap
_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
Pr1 Pr 0.35986(2) 0.08743(2) 0.08955(2) 0.01761(15) Uani 1 1 d . . . . .
S1 S 0.39835(13) 0.38747(10) 0.08768(8) 0.0242(2) Uani 1 1 d . . . . .
S2 S 0.24978(17) 0.18441(12) 0.26073(10) 0.0332(3) Uani 1 1 d . . . . .
S3 S 0.71824(14) 0.13925(12) 0.21533(9) 0.0293(3) Uani 1 1 d . . . . .
O1 O 0.1241(4) 0.1894(3) -0.0174(2) 0.0248(6) Uani 1 1 d . . . . .
O1W O 0.1623(4) -0.0982(3) -0.0132(2) 0.0256(6) Uani 1 1 d . . . . .
H1WA H 0.080838 -0.113805 0.009470 0.031 Uiso 1 1 d R U . . .
H1WB H 0.132608 -0.072255 -0.074250 0.031 Uiso 1 1 d R U . . .
O2 O 0.3483(4) -0.0795(3) 0.2078(2) 0.0263(6) Uani 1 1 d . . . . .
O3 O 0.5535(3) -0.0877(3) 0.0715(2) 0.0203(6) Uani 1 1 d . . . . .
O4W O 0.5600(5) -0.4956(4) -0.3626(3) 0.0560(11) Uani 1 1 d . . . . .
H4WA H 0.557959 -0.538293 -0.310243 0.067 Uiso 1 1 d R U . . .
H4WB H 0.460429 -0.493513 -0.401393 0.067 Uiso 1 1 d R U . . .
N1 N 0.1053(4) 0.3176(3) -0.0523(3) 0.0215(7) Uani 1 1 d . . . . .
N2 N 0.3331(4) -0.0699(4) 0.3022(3) 0.0234(7) Uani 1 1 d . . . . .
N3 N 0.6531(4) -0.1293(4) 0.1617(3) 0.0224(7) Uani 1 1 d . . . . .
C1 C 0.2226(5) 0.4185(4) -0.0111(3) 0.0244(9) Uani 1 1 d . . . . .
C2 C 0.1949(6) 0.5476(4) -0.0532(4) 0.0279(9) Uani 1 1 d . . . . .
H2 H 0.267292 0.625971 -0.023932 0.034 Uiso 1 1 d R U . . .
C3 C 0.0545(6) 0.5659(5) -0.1338(4) 0.0304(10) Uani 1 1 d . . . . .
H3 H 0.037112 0.654751 -0.158876 0.036 Uiso 1 1 d R U . . .
C4 C -0.0620(6) 0.4579(5) -0.1733(4) 0.0295(10) Uani 1 1 d . . . . .
H4 H -0.155615 0.467855 -0.231511 0.035 Uiso 1 1 d R U . . .
C5 C -0.0355(5) 0.3329(5) -0.1311(4) 0.0273(9) Uani 1 1 d . . . . .
H5 H -0.110335 0.255341 -0.158594 0.033 Uiso 1 1 d R U . . .
C6 C 0.2844(5) 0.0486(5) 0.3371(4) 0.0267(9) Uani 1 1 d . . . . .
C7 C 0.2704(6) 0.0475(5) 0.4371(4) 0.0328(10) Uani 1 1 d . . . . .
H7 H 0.234607 0.127322 0.463515 0.039 Uiso 1 1 d R U . . .
C8 C 0.3011(6) -0.0646(6) 0.4939(4) 0.0372(11) Uani 1 1 d . . . . .
H8 H 0.302074 -0.059384 0.563362 0.045 Uiso 1 1 d R U . . .
C9 C 0.3497(7) -0.1823(5) 0.4540(4) 0.0383(12) Uani 1 1 d . . . . .
H9 H 0.364574 -0.263571 0.490443 0.046 Uiso 1 1 d R U . . .
C10 C 0.3636(6) -0.1822(5) 0.3571(4) 0.0309(10) Uani 1 1 d . . . . .
H10 H 0.393429 -0.264672 0.330497 0.037 Uiso 1 1 d R U . . .
C11 C 0.7450(5) -0.0335(5) 0.2336(3) 0.0266(9) Uani 1 1 d . . . . .
C12 C 0.8553(6) -0.0841(6) 0.3213(4) 0.0407(12) Uani 1 1 d . . . . .
H12 H 0.932585 -0.021398 0.369340 0.049 Uiso 1 1 d R U . . .
C13 C 0.8587(7) -0.2214(7) 0.3363(4) 0.0471(14) Uani 1 1 d . . . . .
H13 H 0.934122 -0.259699 0.393290 0.071 Uiso 1 1 d R U . . .
C14 C 0.7515(7) -0.3137(6) 0.2639(4) 0.0412(13) Uani 1 1 d . . . . .
H14 H 0.762476 -0.409693 0.266969 0.049 Uiso 1 1 d R U . . .
C15 C 0.6491(6) -0.2651(5) 0.1771(4) 0.0303(10) Uani 1 1 d . . . . .
H15 H 0.572682 -0.328811 0.129410 0.036 Uiso 1 1 d R U . . .
O5W O -0.0650(6) 0.3299(5) -0.5742(4) 0.0604(12) Uani 1 1 d . . . . .
H5WA H -0.052353 0.408405 -0.596243 0.072 Uiso 1 1 d R U . . .
H5WB H 0.025547 0.290446 -0.562213 0.072 Uiso 1 1 d R U . . .
O3W O 0.2416(5) -0.5260(5) -0.5072(4) 0.0608(11) Uani 1 1 d . . . . .
H3WA H 0.278414 -0.478550 -0.547072 0.073 Uiso 1 1 d R U . . .
H3WB H 0.208704 -0.472630 -0.468132 0.073 Uiso 1 1 d 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
Pr1 S1 2.9400(10) . ?
Pr1 S2 2.9246(12) . ?
Pr1 S3 3.0018(11) . ?
Pr1 O1 2.379(3) . ?
Pr1 O1W 2.475(3) . ?
Pr1 O2 2.367(3) . ?
Pr1 O3 2.489(3) . ?
Pr1 O3 2.535(3) 2_655 ?
S1 C1 1.728(4) . ?
S2 C6 1.707(5) . ?
S3 C11 1.735(5) . ?
O1 N1 1.361(4) . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8502 . ?
O2 N2 1.341(5) . ?
O3 N3 1.358(4) . ?
O4W H4WA 0.8501 . ?
O4W H4WB 0.8501 . ?
N1 C1 1.339(6) . ?
N1 C5 1.361(6) . ?
N2 C6 1.368(6) . ?
N2 C10 1.349(6) . ?
N3 C11 1.356(6) . ?
N3 C15 1.354(6) . ?
C1 C2 1.411(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(7) . ?
C4 H4 0.9497 . ?
C4 C5 1.373(6) . ?
C5 H5 0.9501 . ?
C6 C7 1.414(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.361(7) . ?
C8 H8 0.9499 . ?
C8 C9 1.390(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(6) . ?
C12 H12 0.9497 . ?
C12 C13 1.368(9) . ?
C13 H13 0.9501 . ?
C13 C14 1.385(9) . ?
C14 H14 0.9499 . ?
C14 C15 1.361(7) . ?
C15 H15 0.9501 . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8499 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8501 . ?

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
S1 Pr1 S3 79.41(3) . . ?
S2 Pr1 S1 76.33(3) . . ?
S2 Pr1 S3 91.47(4) . . ?
O1 Pr1 S1 65.48(7) . . ?
O1 Pr1 S2 85.97(8) . . ?
O1 Pr1 S3 144.41(7) . . ?
O1 Pr1 O1W 71.87(10) . . ?
O1 Pr1 O3 82.32(10) . 2_655 ?
O1 Pr1 O3 137.78(10) . . ?
O1W Pr1 S1 136.42(7) . . ?
O1W Pr1 S2 109.85(7) . . ?
O1W Pr1 S3 140.81(7) . . ?
O1W Pr1 O3 81.04(10) . 2_655 ?
O1W Pr1 O3 78.84(9) . . ?
O2 Pr1 S1 138.13(8) . . ?
O2 Pr1 S2 65.16(7) . . ?
O2 Pr1 S3 85.58(8) . . ?
O2 Pr1 O1 124.45(10) . . ?
O2 Pr1 O1W 75.06(11) . . ?
O2 Pr1 O3 134.15(9) . 2_655 ?
O2 Pr1 O3 73.90(9) . . ?
O3 Pr1 S1 129.40(7) . . ?
O3 Pr1 S1 84.78(7) 2_655 . ?
O3 Pr1 S2 160.64(7) 2_655 . ?
O3 Pr1 S2 133.25(7) . . ?
O3 Pr1 S3 89.16(7) 2_655 . ?
O3 Pr1 S3 63.01(7) . . ?
O3 Pr1 O3 63.32(10) . 2_655 ?
C1 S1 Pr1 100.68(15) . . ?
C6 S2 Pr1 101.85(16) . . ?
C11 S3 Pr1 93.04(15) . . ?
N1 O1 Pr1 131.3(2) . . ?
Pr1 O1W H1WA 112.1 . . ?
Pr1 O1W H1WB 105.3 . . ?
H1WA O1W H1WB 112.9 . . ?
N2 O2 Pr1 132.2(2) . . ?
Pr1 O3 Pr1 116.68(10) . 2_655 ?
N3 O3 Pr1 122.4(2) . 2_655 ?
N3 O3 Pr1 114.5(2) . . ?
H4WA O4W H4WB 107.7 . . ?
O1 N1 C5 115.7(3) . . ?
C1 N1 O1 120.3(3) . . ?
C1 N1 C5 124.0(4) . . ?
O2 N2 C6 119.9(4) . . ?
O2 N2 C10 116.7(4) . . ?
C10 N2 C6 123.4(4) . . ?
C11 N3 O3 118.9(3) . . ?
C15 N3 O3 117.8(4) . . ?
C15 N3 C11 123.2(4) . . ?
N1 C1 S1 120.3(3) . . ?
N1 C1 C2 116.6(4) . . ?
C2 C1 S1 123.1(4) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 117.8 . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 120.1(4) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 119.6(4) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 121.1 . . ?
N2 C6 S2 119.1(3) . . ?
N2 C6 C7 115.4(4) . . ?
C7 C6 S2 125.4(4) . . ?
C6 C7 H7 117.9 . . ?
C8 C7 C6 122.1(4) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.7(4) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 118.6(5) . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 120.8(5) . . ?
N2 C10 H10 122.1 . . ?
C9 C10 H10 117.2 . . ?
N3 C11 S3 120.0(3) . . ?
N3 C11 C12 115.8(4) . . ?
C12 C11 S3 124.1(4) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 121.5(5) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 123.9 . . ?
C12 C13 C14 119.9(5) . . ?
C14 C13 H13 116.2 . . ?
C13 C14 H14 121.6 . . ?
C15 C14 C13 118.6(5) . . ?
C15 C14 H14 118.7 . . ?
N3 C15 C14 120.5(5) . . ?
N3 C15 H15 121.6 . . ?
C14 C15 H15 117.8 . . ?
H5WA O5W H5WB 109.1 . . ?
H3WA O3W H3WB 109.1 . . ?

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
Pr1 S1 C1 N1 9.0(3) . . . . ?
Pr1 S1 C1 C2 -170.4(3) . . . . ?
Pr1 S2 C6 N2 -6.5(4) . . . . ?
Pr1 S2 C6 C7 172.1(4) . . . . ?
Pr1 S3 C11 N3 29.3(3) . . . . ?
Pr1 S3 C11 C12 -148.9(4) . . . . ?
Pr1 O1 N1 C1 -13.5(5) . . . . ?
Pr1 O1 N1 C5 165.2(3) . . . . ?
Pr1 O2 N2 C6 14.5(6) . . . . ?
Pr1 O2 N2 C10 -167.2(3) . . . . ?
Pr1 O3 N3 C11 -52.8(4) . . . . ?
Pr1 O3 N3 C11 98.2(3) 2_655 . . . ?
Pr1 O3 N3 C15 -84.9(4) 2_655 . . . ?
Pr1 O3 N3 C15 124.1(3) . . . . ?
S1 C1 C2 C3 178.3(3) . . . . ?
S2 C6 C7 C8 -179.5(4) . . . . ?
S3 C11 C12 C13 173.0(4) . . . . ?
O1 N1 C1 S1 -0.6(5) . . . . ?
O1 N1 C1 C2 178.8(3) . . . . ?
O1 N1 C5 C4 -178.0(4) . . . . ?
O2 N2 C6 S2 -1.9(5) . . . . ?
O2 N2 C6 C7 179.3(4) . . . . ?
O2 N2 C10 C9 -179.4(4) . . . . ?
O3 N3 C11 S3 6.8(5) . . . . ?
O3 N3 C11 C12 -174.9(4) . . . . ?
O3 N3 C15 C14 177.0(4) . . . . ?
N1 C1 C2 C3 -1.1(6) . . . . ?
N2 C6 C7 C8 -0.9(7) . . . . ?
N3 C11 C12 C13 -5.2(7) . . . . ?
C1 N1 C5 C4 0.6(6) . . . . ?
C1 C2 C3 C4 1.0(7) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C3 C4 C5 N1 -0.7(7) . . . . ?
C5 N1 C1 S1 -179.1(3) . . . . ?
C5 N1 C1 C2 0.3(6) . . . . ?
C6 N2 C10 C9 -1.1(7) . . . . ?
C6 C7 C8 C9 0.7(8) . . . . ?
C7 C8 C9 C10 -0.7(8) . . . . ?
C8 C9 C10 N2 0.8(8) . . . . ?
C10 N2 C6 S2 179.8(3) . . . . ?
C10 N2 C6 C7 1.1(6) . . . . ?
C11 N3 C15 C14 -6.2(7) . . . . ?
C11 C12 C13 C14 0.0(8) . . . . ?
C12 C13 C14 C15 2.5(8) . . . . ?
C13 C14 C15 N3 0.5(7) . . . . ?
C15 N3 C11 S3 -169.9(3) . . . . ?
C15 N3 C11 C12 8.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
