# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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).
# 
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# 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 
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data_mj25029_0m
_database_code_depnum_ccdc_archive 'CCDC 2427787'
loop_
_audit_author_name
_audit_author_address
'Xie Dongliang'
;Henan Normal University
China
;
_audit_update_record             
;
2025-02-28 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_audit_creation_date             2025-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H26 N2 O2 P2 S2'
_chemical_formula_sum            'C31 H26 N2 O2 P2 S2'
_chemical_formula_weight         584.60
_chemical_absolute_configuration rmad
_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'
N N 0.0253 0.0136 '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'
S S 0.2925 0.4295 '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                   13.1496(3)
_cell_length_b                   14.1579(4)
_cell_length_c                   15.3629(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.3800(10)
_cell_angle_gamma                90
_cell_volume                     2860.06(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      54.890
_cell_measurement_theta_min      3.695
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    1.973
_exptl_absorpt_correction_T_max  0.7508
_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 0.1215 before and 0.0753 after correction.
The Ratio of minimum to maximum transmission is 0.8055.
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    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37784
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.865
_diffrn_reflns_theta_min         2.502
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2491146
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_full    0.890
_reflns_Friedel_fraction_max     0.868
_reflns_number_gt                9207
_reflns_number_total             10134
_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 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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 3613 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.073(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10134
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²+3.5097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1116
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Rigid bond restraints
 C1A, C2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Riding coordinates:
 N1(H1)
3.b Ternary CH refined with riding coordinates:
 C1(H1A), C1A(H1AB)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), N1A(H1AA), C3A(H3A), C4A(H4A), C6A(H6A), C7A(H7A), C9A(H9A),
 C10A(H10A), C11A(H11A), C12A(H12A), C13A(H13A), C15A(H15A), C16A(H16A),
 C17A(H17A), C18A(H18A), C19A(H19A), C21A(H21A), C22A(H22A), C23A(H23A),
 C24A(H24A), C25A(H25A), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A),
 C31A(H31A)
;
_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
S1 S -0.17627(11) 0.58748(10) 0.27910(8) 0.0342(3) Uani 1 1 d . . . . .
S2 S -0.07244(10) 0.19198(10) 0.12985(9) 0.0356(3) Uani 1 1 d . . . . .
P1 P -0.10052(9) 0.47854(9) 0.32144(7) 0.0251(3) Uani 1 1 d . . . . .
P2 P -0.12372(9) 0.31325(9) 0.08658(7) 0.0255(3) Uani 1 1 d . . . . .
O1 O 0.3442(3) 0.6252(4) 0.1286(4) 0.0671(15) Uani 1 1 d . . . . .
O2 O 0.4004(3) 0.4851(4) 0.1496(4) 0.0607(13) Uani 1 1 d . . . . .
N1 N -0.1028(3) 0.3906(3) 0.2469(2) 0.0285(10) Uani 1 1 d . . . . .
H1 H -0.064715 0.342809 0.263876 0.034 Uiso 1 1 d R U . . .
N2 N 0.3319(4) 0.5407(4) 0.1370(3) 0.0412(12) Uani 1 1 d . . . . .
C1 C -0.0815(4) 0.4135(4) 0.1560(3) 0.0282(11) Uani 1 1 d . . . . .
H1A H -0.124259 0.469382 0.140049 0.034 Uiso 1 1 calc R U . . .
C2 C 0.0293(4) 0.4409(4) 0.1416(3) 0.0256(11) Uani 1 1 d . . . . .
C3 C 0.0528(4) 0.5260(4) 0.1024(3) 0.0345(12) Uani 1 1 d . . . . .
H3 H 0.000173 0.562432 0.076320 0.041 Uiso 1 1 calc R U . . .
C4 C 0.1517(4) 0.5588(4) 0.1007(4) 0.0387(13) Uani 1 1 d . . . . .
H4 H 0.167021 0.618514 0.075875 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2273(4) 0.5036(4) 0.1354(3) 0.0301(12) Uani 1 1 d . . . . .
C6 C 0.2087(4) 0.4158(4) 0.1713(3) 0.0313(11) Uani 1 1 d . . . . .
H6 H 0.262612 0.377651 0.193025 0.038 Uiso 1 1 calc R U . . .
C7 C 0.1086(4) 0.3855(4) 0.1744(3) 0.0341(12) Uani 1 1 d . . . . .
H7 H 0.093625 0.325770 0.199346 0.041 Uiso 1 1 calc R U . . .
C8 C 0.0299(4) 0.5067(4) 0.3508(3) 0.0291(11) Uani 1 1 d . . . . .
C9 C 0.0725(4) 0.5922(4) 0.3259(3) 0.0369(13) Uani 1 1 d . . . . .
H9 H 0.031795 0.638541 0.297689 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1746(5) 0.6096(5) 0.3423(4) 0.0561(18) Uani 1 1 d . . . . .
H10 H 0.203968 0.667940 0.325054 0.067 Uiso 1 1 calc R U . . .
C11 C 0.2339(5) 0.5419(6) 0.3840(4) 0.056(2) Uani 1 1 d . . . . .
H11 H 0.303642 0.554397 0.395670 0.067 Uiso 1 1 calc R U . . .
C12 C 0.1925(4) 0.4577(5) 0.4083(4) 0.0445(16) Uani 1 1 d . . . . .
H12 H 0.233675 0.411464 0.436244 0.053 Uiso 1 1 calc R U . . .
C13 C 0.0907(4) 0.4395(4) 0.3923(3) 0.0369(13) Uani 1 1 d . . . . .
H13 H 0.062117 0.380836 0.409662 0.044 Uiso 1 1 calc R U . . .
C14 C -0.1536(4) 0.4189(4) 0.4148(3) 0.0283(11) Uani 1 1 d . . . . .
C15 C -0.1279(4) 0.4487(4) 0.4991(3) 0.0314(12) Uani 1 1 d . . . . .
H15 H -0.077963 0.496414 0.507441 0.038 Uiso 1 1 calc R U . . .
C16 C -0.1752(5) 0.4086(4) 0.5698(3) 0.0392(13) Uani 1 1 d . . . . .
H16 H -0.156687 0.428445 0.626820 0.047 Uiso 1 1 calc R U . . .
C17 C -0.2489(5) 0.3403(4) 0.5591(4) 0.0444(15) Uani 1 1 d . . . . .
H17 H -0.282182 0.314678 0.608465 0.053 Uiso 1 1 calc R U . . .
C18 C -0.2744(5) 0.3087(5) 0.4759(4) 0.0459(15) Uani 1 1 d . . . . .
H18 H -0.323405 0.260133 0.468105 0.055 Uiso 1 1 calc R U . . .
C19 C -0.2271(4) 0.3494(4) 0.4046(3) 0.0363(13) Uani 1 1 d . . . . .
H19 H -0.245403 0.329254 0.347602 0.044 Uiso 1 1 calc R U . . .
C20 C -0.2613(4) 0.3199(4) 0.0798(3) 0.0255(10) Uani 1 1 d . . . . .
C21 C -0.3203(4) 0.3427(4) 0.1512(3) 0.0354(13) Uani 1 1 d . . . . .
H21 H -0.288124 0.359995 0.204364 0.042 Uiso 1 1 calc R U . . .
C22 C -0.4257(4) 0.3407(4) 0.1462(4) 0.0404(14) Uani 1 1 d . . . . .
H22 H -0.465491 0.357483 0.195194 0.048 Uiso 1 1 calc R U . . .
C23 C -0.4724(4) 0.3140(4) 0.0686(3) 0.0363(12) Uani 1 1 d . . . . .
H23 H -0.544487 0.311563 0.065087 0.044 Uiso 1 1 calc R U . . .
C24 C -0.4151(4) 0.2909(4) -0.0034(4) 0.0347(13) Uani 1 1 d . . . . .
H24 H -0.447743 0.273224 -0.056303 0.042 Uiso 1 1 calc R U . . .
C25 C -0.3101(4) 0.2937(4) 0.0016(3) 0.0289(11) Uani 1 1 d . . . . .
H25 H -0.270745 0.277786 -0.047871 0.035 Uiso 1 1 calc R U . . .
C26 C -0.0787(4) 0.3445(4) -0.0210(3) 0.0278(11) Uani 1 1 d . . . . .
C27 C -0.1082(4) 0.4308(4) -0.0584(3) 0.0360(13) Uani 1 1 d . . . . .
H27 H -0.150735 0.473010 -0.027321 0.043 Uiso 1 1 calc R U . . .
C28 C -0.0746(4) 0.4538(5) -0.1412(4) 0.0453(16) Uani 1 1 d . . . . .
H28 H -0.093373 0.512404 -0.166823 0.054 Uiso 1 1 calc R U . . .
C29 C -0.0145(5) 0.3919(6) -0.1857(4) 0.0508(18) Uani 1 1 d . . . . .
H29 H 0.007158 0.407602 -0.242739 0.061 Uiso 1 1 calc R U . . .
C30 C 0.0152(4) 0.3078(6) -0.1497(4) 0.0488(16) Uani 1 1 d . . . . .
H30 H 0.056965 0.265675 -0.181583 0.059 Uiso 1 1 calc R U . . .
C31 C -0.0161(4) 0.2845(4) -0.0663(3) 0.0352(13) Uani 1 1 d . . . . .
H31 H 0.005758 0.226912 -0.040525 0.042 Uiso 1 1 calc R U . . .
S1A S 0.66933(11) 0.40980(10) 0.77857(8) 0.0369(3) Uani 1 1 d . . . . .
S2A S 0.57739(13) 0.80752(11) 0.63424(10) 0.0471(4) Uani 1 1 d . . . . .
P1A P 0.59415(11) 0.51879(10) 0.82105(7) 0.0297(3) Uani 1 1 d . . . . .
P2A P 0.62751(12) 0.68681(11) 0.58996(9) 0.0376(3) Uani 1 1 d . . . . .
O1A O 0.1553(4) 0.3737(4) 0.6241(4) 0.0688(15) Uani 1 1 d . . . . .
O2A O 0.0950(3) 0.5120(4) 0.6428(4) 0.0639(14) Uani 1 1 d . . . . .
N1A N 0.5951(5) 0.6075(4) 0.7450(3) 0.0541(15) Uani 1 1 d . . . . .
H1AA H 0.601160 0.666599 0.762137 0.065 Uiso 1 1 calc R U . . .
N2A N 0.1647(4) 0.4590(4) 0.6327(3) 0.0394(11) Uani 1 1 d . . . . .
C1A C 0.5867(5) 0.5875(5) 0.6573(4) 0.0488(14) Uani 1 1 d . U . . .
H1AB H 0.630480 0.531702 0.643997 0.059 Uiso 1 1 calc R U . . .
C2A C 0.4675(6) 0.5577(5) 0.6422(5) 0.0579(17) Uani 1 1 d . U . . .
C3A C 0.4456(5) 0.4761(5) 0.6079(5) 0.0523(17) Uani 1 1 d . . . . .
H3A H 0.499159 0.438147 0.585805 0.063 Uiso 1 1 calc R U . . .
C4A C 0.3473(4) 0.4433(5) 0.6025(4) 0.0421(14) Uani 1 1 d . . . . .
H4A H 0.333535 0.383625 0.576801 0.051 Uiso 1 1 calc R U . . .
C5A C 0.2690(4) 0.4973(4) 0.6347(3) 0.0321(12) Uani 1 1 d . . . . .
C6A C 0.2852(5) 0.5844(5) 0.6718(4) 0.0468(15) Uani 1 1 d . . . . .
H6A H 0.230743 0.621933 0.692746 0.056 Uiso 1 1 calc R U . . .
C7A C 0.3873(5) 0.6148(5) 0.6772(5) 0.062(2) Uani 1 1 d . . . . .
H7A H 0.403042 0.673474 0.704121 0.074 Uiso 1 1 calc R U . . .
C8A C 0.4654(4) 0.4911(4) 0.8525(3) 0.0326(12) Uani 1 1 d . . . . .
C9A C 0.4212(5) 0.4057(5) 0.8284(4) 0.0417(14) Uani 1 1 d . . . . .
H9A H 0.460560 0.358473 0.800359 0.050 Uiso 1 1 calc R U . . .
C10A C 0.3191(6) 0.3899(6) 0.8458(5) 0.064(2) Uani 1 1 d . . . . .
H10A H 0.289008 0.331474 0.829552 0.077 Uiso 1 1 calc R U . . .
C11A C 0.2604(5) 0.4578(6) 0.8864(5) 0.063(2) Uani 1 1 d . . . . .
H11A H 0.190508 0.446167 0.897325 0.075 Uiso 1 1 calc R U . . .
C12A C 0.3038(5) 0.5419(5) 0.9108(4) 0.0522(17) Uani 1 1 d . . . . .
H12A H 0.263904 0.588738 0.938856 0.063 Uiso 1 1 calc R U . . .
C13A C 0.4063(4) 0.5587(5) 0.8944(4) 0.0419(14) Uani 1 1 d . . . . .
H13A H 0.436185 0.616768 0.912028 0.050 Uiso 1 1 calc R U . . .
C14A C 0.6496(4) 0.5791(4) 0.9129(3) 0.0276(11) Uani 1 1 d . . . . .
C15A C 0.6281(4) 0.5489(4) 0.9973(3) 0.0313(12) Uani 1 1 d . . . . .
H15A H 0.579243 0.500513 1.006316 0.038 Uiso 1 1 calc R U . . .
C16A C 0.6777(5) 0.5894(4) 1.0683(3) 0.0391(13) Uani 1 1 d . . . . .
H16A H 0.662296 0.568959 1.125661 0.047 Uiso 1 1 calc R U . . .
C17A C 0.7487(5) 0.6585(5) 1.0556(4) 0.0479(16) Uani 1 1 d . . . . .
H17A H 0.783102 0.684901 1.104364 0.058 Uiso 1 1 calc R U . . .
C18A C 0.7712(5) 0.6905(5) 0.9731(4) 0.0530(16) Uani 1 1 d . . . . .
H18A H 0.819891 0.739281 0.965065 0.064 Uiso 1 1 calc R U . . .
C19A C 0.7219(5) 0.6505(5) 0.9025(4) 0.0430(14) Uani 1 1 d . . . . .
H19A H 0.737507 0.671976 0.845511 0.052 Uiso 1 1 calc R U . . .
C20A C 0.7650(4) 0.6809(4) 0.5812(3) 0.0335(12) Uani 1 1 d . . . . .
C21A C 0.8259(5) 0.6603(5) 0.6525(4) 0.0511(18) Uani 1 1 d . . . . .
H21A H 0.795394 0.644429 0.706438 0.061 Uiso 1 1 calc R U . . .
C22A C 0.9304(6) 0.6626(5) 0.6461(4) 0.0561(19) Uani 1 1 d . . . . .
H22A H 0.971298 0.648698 0.695654 0.067 Uiso 1 1 calc R U . . .
C23A C 0.9758(5) 0.6849(5) 0.5686(4) 0.0456(15) Uani 1 1 d . . . . .
H23A H 1.047857 0.685522 0.564493 0.055 Uiso 1 1 calc R U . . .
C24A C 0.9164(4) 0.7067(4) 0.4959(4) 0.0379(13) Uani 1 1 d . . . . .
H24A H 0.947615 0.723462 0.442478 0.046 Uiso 1 1 calc R U . . .
C25A C 0.8117(4) 0.7037(4) 0.5022(3) 0.0296(11) Uani 1 1 d . . . . .
H25A H 0.770877 0.717222 0.452422 0.036 Uiso 1 1 calc R U . . .
C26A C 0.5809(4) 0.6549(4) 0.4832(4) 0.0362(13) Uani 1 1 d . . . . .
C27A C 0.6069(4) 0.5679(5) 0.4466(4) 0.0439(15) Uani 1 1 d . . . . .
H27A H 0.649015 0.524922 0.477781 0.053 Uiso 1 1 calc R U . . .
C28A C 0.5705(5) 0.5448(6) 0.3640(5) 0.0578(19) Uani 1 1 d . . . . .
H28A H 0.585985 0.484950 0.339448 0.069 Uiso 1 1 calc R U . . .
C29A C 0.5118(5) 0.6085(7) 0.3176(5) 0.063(2) Uani 1 1 d . . . . .
H29A H 0.488470 0.592596 0.260819 0.076 Uiso 1 1 calc R U . . .
C30A C 0.4870(5) 0.6942(7) 0.3526(5) 0.061(2) Uani 1 1 d . . . . .
H30A H 0.447428 0.737715 0.319707 0.073 Uiso 1 1 calc R U . . .
C31A C 0.5196(5) 0.7183(5) 0.4365(4) 0.0472(16) Uani 1 1 d . . . . .
H31A H 0.500394 0.776904 0.461585 0.057 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
S1 P1 1.9457(18) . ?
S2 P2 1.9591(19) . ?
P1 N1 1.692(4) . ?
P1 C8 1.815(5) . ?
P1 C14 1.808(5) . ?
P2 C1 1.858(5) . ?
P2 C20 1.813(5) . ?
P2 C26 1.814(5) . ?
O1 N2 1.214(7) . ?
O2 N2 1.211(7) . ?
N1 H1 0.8801 . ?
N1 C1 1.462(6) . ?
N2 C5 1.472(7) . ?
C1 H1A 1.0000 . ?
C1 C2 1.525(7) . ?
C2 C3 1.383(8) . ?
C2 C7 1.396(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(7) . ?
C5 C6 1.382(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(8) . ?
C8 C13 1.395(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.364(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(7) . ?
C14 C19 1.388(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(7) . ?
C20 C25 1.408(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.403(8) . ?
C26 C31 1.376(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.366(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.368(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(8) . ?
C31 H31 0.9500 . ?
S1A P1A 1.9475(19) . ?
S2A P2A 1.955(2) . ?
P1A N1A 1.716(5) . ?
P1A C8A 1.806(6) . ?
P1A C14A 1.799(5) . ?
P2A C1A 1.829(6) . ?
P2A C20A 1.816(6) . ?
P2A C26A 1.804(6) . ?
O1A N2A 1.220(7) . ?
O2A N2A 1.195(7) . ?
N1A H1AA 0.8800 . ?
N1A C1A 1.380(7) . ?
N2A C5A 1.476(7) . ?
C1A H1AB 1.0000 . ?
C1A C2A 1.638(10) . ?
C2A C3A 1.301(10) . ?
C2A C7A 1.436(11) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.376(8) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.377(8) . ?
C5A C6A 1.374(8) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.412(9) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.391(8) . ?
C8A C13A 1.393(8) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.389(10) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.383(11) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.372(10) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.394(9) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.397(7) . ?
C14A C19A 1.397(8) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.391(7) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.367(9) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.379(9) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.383(9) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.384(8) . ?
C20A C25A 1.401(7) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.379(10) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.372(10) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.393(8) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.382(8) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.398(8) . ?
C26A C31A 1.400(8) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.392(9) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.382(11) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.368(12) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.398(10) . ?
C31A H31A 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
N1 P1 S1 110.51(16) . . ?
N1 P1 C8 110.0(2) . . ?
N1 P1 C14 100.9(2) . . ?
C8 P1 S1 112.94(19) . . ?
C14 P1 S1 115.83(18) . . ?
C14 P1 C8 105.9(2) . . ?
C1 P2 S2 111.96(17) . . ?
C20 P2 S2 113.95(18) . . ?
C20 P2 C1 106.7(2) . . ?
C20 P2 C26 105.4(2) . . ?
C26 P2 S2 114.16(19) . . ?
C26 P2 C1 103.8(2) . . ?
P1 N1 H1 110.9 . . ?
C1 N1 P1 118.7(4) . . ?
C1 N1 H1 110.0 . . ?
O1 N2 C5 118.4(5) . . ?
O2 N2 O1 123.9(5) . . ?
O2 N2 C5 117.7(5) . . ?
P2 C1 H1A 107.4 . . ?
N1 C1 P2 108.7(4) . . ?
N1 C1 H1A 107.4 . . ?
N1 C1 C2 112.5(4) . . ?
C2 C1 P2 113.1(3) . . ?
C2 C1 H1A 107.4 . . ?
C3 C2 C1 120.1(5) . . ?
C3 C2 C7 118.5(5) . . ?
C7 C2 C1 121.2(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 N2 118.6(5) . . ?
C4 C5 C6 122.6(5) . . ?
C6 C5 N2 118.8(5) . . ?
C5 C6 H6 121.2 . . ?
C5 C6 C7 117.5(5) . . ?
C7 C6 H6 121.2 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.4(5) . . ?
C6 C7 H7 119.3 . . ?
C9 C8 P1 120.3(4) . . ?
C9 C8 C13 119.3(5) . . ?
C13 C8 P1 120.1(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(6) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(6) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(6) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(6) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.3(6) . . ?
C12 C13 H13 119.8 . . ?
C15 C14 P1 120.1(4) . . ?
C19 C14 P1 120.9(4) . . ?
C19 C14 C15 118.8(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(5) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.1(5) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(5) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(6) . . ?
C19 C18 H18 120.5 . . ?
C14 C19 C18 121.3(5) . . ?
C14 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C21 C20 P2 122.0(4) . . ?
C21 C20 C25 118.8(5) . . ?
C25 C20 P2 119.0(4) . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.1(5) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.2(5) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.7(5) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 H24 120.1 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.3(5) . . ?
C24 C25 H25 119.8 . . ?
C27 C26 P2 119.6(4) . . ?
C31 C26 P2 120.7(4) . . ?
C31 C26 C27 119.6(5) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(5) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.7(6) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.3(5) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.7(6) . . ?
C31 C30 H30 120.2 . . ?
C26 C31 C30 120.1(6) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
N1A P1A S1A 110.2(2) . . ?
N1A P1A C8A 110.6(3) . . ?
N1A P1A C14A 100.4(3) . . ?
C8A P1A S1A 113.4(2) . . ?
C14A P1A S1A 115.80(18) . . ?
C14A P1A C8A 105.6(2) . . ?
C1A P2A S2A 112.0(2) . . ?
C20A P2A S2A 113.8(2) . . ?
C20A P2A C1A 107.7(3) . . ?
C26A P2A S2A 114.9(2) . . ?
C26A P2A C1A 102.9(3) . . ?
C26A P2A C20A 104.7(2) . . ?
P1A N1A H1AA 119.6 . . ?
C1A N1A P1A 120.9(4) . . ?
C1A N1A H1AA 119.6 . . ?
O1A N2A C5A 117.3(5) . . ?
O2A N2A O1A 123.9(6) . . ?
O2A N2A C5A 118.7(5) . . ?
P2A C1A H1AB 108.6 . . ?
N1A C1A P2A 111.9(5) . . ?
N1A C1A H1AB 108.6 . . ?
N1A C1A C2A 105.2(5) . . ?
C2A C1A P2A 113.7(4) . . ?
C2A C1A H1AB 108.6 . . ?
C3A C2A C1A 119.6(6) . . ?
C3A C2A C7A 119.4(7) . . ?
C7A C2A C1A 120.4(6) . . ?
C2A C3A H3A 119.0 . . ?
C2A C3A C4A 121.9(7) . . ?
C4A C3A H3A 119.0 . . ?
C3A C4A H4A 120.1 . . ?
C3A C4A C5A 119.7(6) . . ?
C5A C4A H4A 120.1 . . ?
C4A C5A N2A 119.1(5) . . ?
C6A C5A N2A 118.7(5) . . ?
C6A C5A C4A 122.2(5) . . ?
C5A C6A H6A 121.9 . . ?
C5A C6A C7A 116.3(6) . . ?
C7A C6A H6A 121.9 . . ?
C2A C7A H7A 119.8 . . ?
C6A C7A C2A 120.4(7) . . ?
C6A C7A H7A 119.8 . . ?
C9A C8A P1A 120.5(5) . . ?
C9A C8A C13A 119.1(5) . . ?
C13A C8A P1A 120.1(4) . . ?
C8A C9A H9A 120.3 . . ?
C10A C9A C8A 119.4(6) . . ?
C10A C9A H9A 120.3 . . ?
C9A C10A H10A 119.4 . . ?
C11A C10A C9A 121.2(7) . . ?
C11A C10A H10A 119.4 . . ?
C10A C11A H11A 120.2 . . ?
C12A C11A C10A 119.6(7) . . ?
C12A C11A H11A 120.2 . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A C13A 119.9(7) . . ?
C13A C12A H12A 120.0 . . ?
C8A C13A C12A 120.7(6) . . ?
C8A C13A H13A 119.7 . . ?
C12A C13A H13A 119.7 . . ?
C15A C14A P1A 120.0(4) . . ?
C15A C14A C19A 118.0(5) . . ?
C19A C14A P1A 121.7(4) . . ?
C14A C15A H15A 119.8 . . ?
C16A C15A C14A 120.4(5) . . ?
C16A C15A H15A 119.8 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A C15A 119.9(5) . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A H17A 119.4 . . ?
C16A C17A C18A 121.2(5) . . ?
C18A C17A H17A 119.4 . . ?
C17A C18A H18A 120.5 . . ?
C17A C18A C19A 118.9(6) . . ?
C19A C18A H18A 120.5 . . ?
C14A C19A H19A 119.3 . . ?
C18A C19A C14A 121.5(5) . . ?
C18A C19A H19A 119.3 . . ?
C21A C20A P2A 121.4(4) . . ?
C21A C20A C25A 118.7(5) . . ?
C25A C20A P2A 119.7(4) . . ?
C20A C21A H21A 119.7 . . ?
C22A C21A C20A 120.6(6) . . ?
C22A C21A H21A 119.7 . . ?
C21A C22A H22A 119.8 . . ?
C23A C22A C21A 120.5(5) . . ?
C23A C22A H22A 119.8 . . ?
C22A C23A H23A 119.9 . . ?
C22A C23A C24A 120.1(6) . . ?
C24A C23A H23A 119.9 . . ?
C23A C24A H24A 120.3 . . ?
C25A C24A C23A 119.4(6) . . ?
C25A C24A H24A 120.3 . . ?
C20A C25A H25A 119.7 . . ?
C24A C25A C20A 120.6(5) . . ?
C24A C25A H25A 119.7 . . ?
C27A C26A P2A 120.3(5) . . ?
C27A C26A C31A 120.0(6) . . ?
C31A C26A P2A 119.7(5) . . ?
C26A C27A H27A 120.3 . . ?
C28A C27A C26A 119.3(6) . . ?
C28A C27A H27A 120.3 . . ?
C27A C28A H28A 119.9 . . ?
C29A C28A C27A 120.3(7) . . ?
C29A C28A H28A 119.9 . . ?
C28A C29A H29A 119.7 . . ?
C30A C29A C28A 120.7(7) . . ?
C30A C29A H29A 119.7 . . ?
C29A C30A H30A 119.8 . . ?
C29A C30A C31A 120.4(7) . . ?
C31A C30A H30A 119.8 . . ?
C26A C31A H31A 120.4 . . ?
C30A C31A C26A 119.2(7) . . ?
C30A C31A H31A 120.4 . . ?

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
S1 P1 N1 C1 46.8(4) . . . . ?
S1 P1 C8 C9 -13.3(5) . . . . ?
S1 P1 C8 C13 172.1(4) . . . . ?
S1 P1 C14 C15 -88.0(4) . . . . ?
S1 P1 C14 C19 86.0(5) . . . . ?
S2 P2 C1 N1 -49.5(4) . . . . ?
S2 P2 C1 C2 76.3(4) . . . . ?
S2 P2 C20 C21 83.6(5) . . . . ?
S2 P2 C20 C25 -91.1(4) . . . . ?
S2 P2 C26 C27 -178.5(3) . . . . ?
S2 P2 C26 C31 1.5(5) . . . . ?
P1 N1 C1 P2 -164.5(2) . . . . ?
P1 N1 C1 C2 69.3(5) . . . . ?
P1 C8 C9 C10 -174.6(5) . . . . ?
P1 C8 C13 C12 174.6(4) . . . . ?
P1 C14 C15 C16 174.4(4) . . . . ?
P1 C14 C19 C18 -174.6(5) . . . . ?
P2 C1 C2 C3 111.0(5) . . . . ?
P2 C1 C2 C7 -74.8(5) . . . . ?
P2 C20 C21 C22 -175.3(5) . . . . ?
P2 C20 C25 C24 175.0(4) . . . . ?
P2 C26 C27 C28 -179.2(4) . . . . ?
P2 C26 C31 C30 178.0(4) . . . . ?
O1 N2 C5 C4 18.3(8) . . . . ?
O1 N2 C5 C6 -159.8(6) . . . . ?
O2 N2 C5 C4 -164.2(5) . . . . ?
O2 N2 C5 C6 17.8(7) . . . . ?
N1 P1 C8 C9 110.7(4) . . . . ?
N1 P1 C8 C13 -63.9(5) . . . . ?
N1 P1 C14 C15 152.8(4) . . . . ?
N1 P1 C14 C19 -33.3(5) . . . . ?
N1 C1 C2 C3 -125.3(5) . . . . ?
N1 C1 C2 C7 48.9(6) . . . . ?
N2 C5 C6 C7 175.6(5) . . . . ?
C1 P2 C20 C21 -40.5(5) . . . . ?
C1 P2 C20 C25 144.8(4) . . . . ?
C1 P2 C26 C27 -56.4(4) . . . . ?
C1 P2 C26 C31 123.7(4) . . . . ?
C1 C2 C3 C4 170.0(5) . . . . ?
C1 C2 C7 C6 -171.7(5) . . . . ?
C2 C3 C4 C5 2.7(9) . . . . ?
C3 C2 C7 C6 2.5(8) . . . . ?
C3 C4 C5 N2 -177.3(5) . . . . ?
C3 C4 C5 C6 0.7(9) . . . . ?
C4 C5 C6 C7 -2.4(8) . . . . ?
C5 C6 C7 C2 0.7(8) . . . . ?
C7 C2 C3 C4 -4.3(8) . . . . ?
C8 P1 N1 C1 -78.7(4) . . . . ?
C8 P1 C14 C15 38.1(5) . . . . ?
C8 P1 C14 C19 -148.0(5) . . . . ?
C8 C9 C10 C11 -0.3(9) . . . . ?
C9 C8 C13 C12 -0.1(8) . . . . ?
C9 C10 C11 C12 0.6(10) . . . . ?
C10 C11 C12 C13 -0.6(9) . . . . ?
C11 C12 C13 C8 0.4(9) . . . . ?
C13 C8 C9 C10 0.1(8) . . . . ?
C14 P1 N1 C1 169.8(4) . . . . ?
C14 P1 C8 C9 -141.1(4) . . . . ?
C14 P1 C8 C13 44.3(5) . . . . ?
C14 C15 C16 C17 -0.9(9) . . . . ?
C15 C14 C19 C18 -0.6(9) . . . . ?
C15 C16 C17 C18 1.9(10) . . . . ?
C16 C17 C18 C19 -2.1(10) . . . . ?
C17 C18 C19 C14 1.5(10) . . . . ?
C19 C14 C15 C16 0.3(8) . . . . ?
C20 P2 C1 N1 75.8(4) . . . . ?
C20 P2 C1 C2 -158.4(3) . . . . ?
C20 P2 C26 C27 55.6(5) . . . . ?
C20 P2 C26 C31 -124.3(4) . . . . ?
C20 C21 C22 C23 1.0(9) . . . . ?
C21 C20 C25 C24 0.0(8) . . . . ?
C21 C22 C23 C24 -1.0(9) . . . . ?
C22 C23 C24 C25 0.5(9) . . . . ?
C23 C24 C25 C20 0.0(8) . . . . ?
C25 C20 C21 C22 -0.5(8) . . . . ?
C26 P2 C1 N1 -173.1(3) . . . . ?
C26 P2 C1 C2 -47.3(4) . . . . ?
C26 P2 C20 C21 -150.4(5) . . . . ?
C26 P2 C20 C25 34.8(5) . . . . ?
C26 C27 C28 C29 0.8(9) . . . . ?
C27 C26 C31 C30 -2.0(8) . . . . ?
C27 C28 C29 C30 -1.2(9) . . . . ?
C28 C29 C30 C31 0.0(9) . . . . ?
C29 C30 C31 C26 1.6(8) . . . . ?
C31 C26 C27 C28 0.8(8) . . . . ?
S1A P1A N1A C1A 38.6(6) . . . . ?
S1A P1A C8A C9A -13.9(5) . . . . ?
S1A P1A C8A C13A 171.8(4) . . . . ?
S1A P1A C14A C15A -86.9(5) . . . . ?
S1A P1A C14A C19A 86.9(5) . . . . ?
S2A P2A C1A N1A -42.7(6) . . . . ?
S2A P2A C1A C2A 76.4(5) . . . . ?
S2A P2A C20A C21A 82.1(5) . . . . ?
S2A P2A C20A C25A -93.6(5) . . . . ?
S2A P2A C26A C27A -176.5(4) . . . . ?
S2A P2A C26A C31A 4.4(5) . . . . ?
P1A N1A C1A P2A -162.8(4) . . . . ?
P1A N1A C1A C2A 73.3(6) . . . . ?
P1A C8A C9A C10A -173.7(5) . . . . ?
P1A C8A C13A C12A 173.2(5) . . . . ?
P1A C14A C15A C16A 174.0(4) . . . . ?
P1A C14A C19A C18A -173.8(5) . . . . ?
P2A C1A C2A C3A 113.6(6) . . . . ?
P2A C1A C2A C7A -74.9(7) . . . . ?
P2A C20A C21A C22A -175.4(5) . . . . ?
P2A C20A C25A C24A 175.0(4) . . . . ?
P2A C26A C27A C28A -179.8(5) . . . . ?
P2A C26A C31A C30A 177.7(5) . . . . ?
O1A N2A C5A C4A 18.6(8) . . . . ?
O1A N2A C5A C6A -158.9(6) . . . . ?
O2A N2A C5A C4A -164.2(5) . . . . ?
O2A N2A C5A C6A 18.4(7) . . . . ?
N1A P1A C8A C9A 110.5(4) . . . . ?
N1A P1A C8A C13A -63.8(5) . . . . ?
N1A P1A C14A C15A 154.5(5) . . . . ?
N1A P1A C14A C19A -31.8(5) . . . . ?
N1A C1A C2A C3A -123.6(7) . . . . ?
N1A C1A C2A C7A 47.8(8) . . . . ?
N2A C5A C6A C7A 175.9(5) . . . . ?
C1A P2A C20A C21A -42.6(6) . . . . ?
C1A P2A C20A C25A 141.6(5) . . . . ?
C1A P2A C26A C27A -54.5(5) . . . . ?
C1A P2A C26A C31A 126.3(5) . . . . ?
C1A C2A C3A C4A 172.7(6) . . . . ?
C1A C2A C7A C6A -173.6(6) . . . . ?
C2A C3A C4A C5A -0.4(10) . . . . ?
C3A C2A C7A C6A -2.1(10) . . . . ?
C3A C4A C5A N2A -176.8(5) . . . . ?
C3A C4A C5A C6A 0.5(9) . . . . ?
C4A C5A C6A C7A -1.4(8) . . . . ?
C5A C6A C7A C2A 2.2(9) . . . . ?
C7A C2A C3A C4A 1.2(10) . . . . ?
C8A P1A N1A C1A -87.6(6) . . . . ?
C8A P1A C14A C15A 39.4(5) . . . . ?
C8A P1A C14A C19A -146.8(5) . . . . ?
C8A C9A C10A C11A 0.2(10) . . . . ?
C9A C8A C13A C12A -1.2(8) . . . . ?
C9A C10A C11A C12A -0.6(11) . . . . ?
C10A C11A C12A C13A 0.2(11) . . . . ?
C11A C12A C13A C8A 0.7(10) . . . . ?
C13A C8A C9A C10A 0.7(8) . . . . ?
C14A P1A N1A C1A 161.3(6) . . . . ?
C14A P1A C8A C9A -141.7(4) . . . . ?
C14A P1A C8A C13A 44.0(5) . . . . ?
C14A C15A C16A C17A -0.6(9) . . . . ?
C15A C14A C19A C18A 0.0(9) . . . . ?
C15A C16A C17A C18A 1.1(10) . . . . ?
C16A C17A C18A C19A -1.0(11) . . . . ?
C17A C18A C19A C14A 0.5(10) . . . . ?
C19A C14A C15A C16A 0.0(8) . . . . ?
C20A P2A C1A N1A 83.2(5) . . . . ?
C20A P2A C1A C2A -157.8(4) . . . . ?
C20A P2A C26A C27A 57.9(5) . . . . ?
C20A P2A C26A C31A -121.2(5) . . . . ?
C20A C21A C22A C23A -0.4(11) . . . . ?
C21A C20A C25A C24A -0.8(9) . . . . ?
C21A C22A C23A C24A 0.9(10) . . . . ?
C22A C23A C24A C25A -1.3(9) . . . . ?
C23A C24A C25A C20A 1.3(9) . . . . ?
C25A C20A C21A C22A 0.3(10) . . . . ?
C26A P2A C1A N1A -166.6(5) . . . . ?
C26A P2A C1A C2A -47.6(5) . . . . ?
C26A P2A C20A C21A -151.6(5) . . . . ?
C26A P2A C20A C25A 32.7(5) . . . . ?
C26A C27A C28A C29A 2.0(9) . . . . ?
C27A C26A C31A C30A -1.5(9) . . . . ?
C27A C28A C29A C30A -1.3(10) . . . . ?
C28A C29A C30A C31A -0.8(11) . . . . ?
C29A C30A C31A C26A 2.2(10) . . . . ?
C31A C26A C27A C28A -0.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
