# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_xxx
_database_code_depnum_ccdc_archive 'CCDC 2038874'
loop_
_audit_author_name
_audit_author_address
'Dr. Ruchir Kant'
;CSIR CDRI, Lucknow
India
;
_audit_update_record             
;
2020-10-16 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;

#==================================================================


# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H23 N2 O4 P'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C26 H23 N2 O4 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         458.43
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   8.83667(15)
_cell_length_b                   12.0256(2)
_cell_length_c                   12.1039(2)
_cell_angle_alpha                83.6482(15)
_cell_angle_beta                 74.9958(16)
_cell_angle_gamma                70.8882(16)
_cell_volume                     1173.43(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293
_cell_measurement_reflns_used    790
_cell_measurement_theta_min      7.5
_cell_measurement_theta_max      68.3
_cell_special_details            
;
;

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             480
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'


_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_T_max  0.836

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      293(2)
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   MicroMax003_Cu
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Loop
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'

_diffrn_reflns_number            10050
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.78
_diffrn_reflns_theta_max         72.72
_reflns_number_total             4092
_reflns_number_gt                3651
_reflns_threshold_expression     >2sigma(I)

_diffrn_reflns_theta_full        72.72
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measured_fraction_theta_full 0.879
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'


#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1502P)²+0.1654P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4092
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.2172
_refine_ls_wR_factor_gt          0.2085
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.138


#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
P1 P Uani 0.34374(7) 0.37466(5) 0.93486(5) 1.000 0.0578(3) . .
O1 O Uani 0.8636(3) 0.29093(19) 0.54018(19) 1.000 0.0885(8) . .
O2 O Uani 0.3293(2) 0.48521(15) 0.98067(19) 1.000 0.0774(7) . .
O3 O Uani 0.2632(2) 0.38260(18) 0.83313(17) 1.000 0.0778(7) . .
O4 O Uani 0.2636(2) 0.29409(17) 1.02276(15) 1.000 0.0723(6) . .
N1 N Uani 0.8227(2) 0.27781(17) 0.82515(16) 1.000 0.0572(6) . .
N2 N Uani 0.6718(2) 0.34140(17) 0.88050(17) 1.000 0.0581(6) . .
C1 C Uani 1.1216(5) 0.3840(3) 0.4261(2) 1.000 0.0887(12) . .
C2 C Uani 1.2427(7) 0.4369(3) 0.3847(3) 1.000 0.1072(16) . .
C3 C Uani 1.3746(7) 0.4094(4) 0.4316(4) 1.000 0.1216(18) . .
C4 C Uani 1.3914(6) 0.3260(4) 0.5192(4) 1.000 0.1127(16) . .
C5 C Uani 1.2704(4) 0.2717(3) 0.5616(3) 1.000 0.0869(11) . .
C6 C Uani 1.1348(4) 0.3004(2) 0.5141(2) 1.000 0.0730(9) . .
C7 C Uani 1.0006(4) 0.2460(2) 0.5588(2) 1.000 0.0680(9) . .
C8 C Uani 1.0414(3) 0.1305(2) 0.6208(2) 1.000 0.0638(8) . .
C9 C Uani 0.9450(3) 0.09923(19) 0.71496(18) 1.000 0.0524(6) . .
C10 C Uani 0.9906(3) -0.02282(19) 0.76147(19) 1.000 0.0554(7) . .
C11 C Uani 1.0779(3) -0.1176(2) 0.6899(2) 1.000 0.0690(8) . .
C12 C Uani 1.1362(4) -0.2301(2) 0.7353(3) 1.000 0.0864(13) . .
C13 C Uani 1.1069(4) -0.2489(3) 0.8525(3) 1.000 0.0912(13) . .
C14 C Uani 1.0154(4) -0.1578(3) 0.9240(3) 1.000 0.0821(10) . .
C15 C Uani 0.9552(3) -0.0451(2) 0.8796(2) 1.000 0.0660(8) . .
C16 C Uani 0.7999(3) 0.18847(18) 0.78157(18) 1.000 0.0506(6) . .
C17 C Uani 0.5526(3) 0.29508(18) 0.87537(18) 1.000 0.0524(7) . .
C18 C Uani 0.6321(3) 0.19382(18) 0.81161(17) 1.000 0.0503(6) . .
C19 C Uani 0.5635(3) 0.11040(19) 0.77648(19) 1.000 0.0542(7) . .
C20 C Uani 0.4384(3) 0.0737(2) 0.8494(2) 1.000 0.0704(9) . .
C21 C Uani 0.3793(4) -0.0061(3) 0.8138(3) 1.000 0.0812(10) . .
C22 C Uani 0.4454(4) -0.0527(3) 0.7080(3) 1.000 0.0821(10) . .
C23 C Uani 0.5680(4) -0.0181(3) 0.6357(3) 1.000 0.0799(10) . .
C24 C Uani 0.6261(3) 0.0641(2) 0.6681(2) 1.000 0.0676(8) . .
C25 C Uani 0.0916(4) 0.4199(4) 0.8409(3) 1.000 0.1026(14) . .
C26 C Uani 0.2944(6) 0.2714(5) 1.1334(3) 1.000 0.1187(18) . .
H1 H Uiso 1.03030 0.40470 0.39460 1.000 0.1060 calc R
H2 H Uiso 1.23390 0.49180 0.32430 1.000 0.1290 calc R
H2A H Uiso 0.648(4) 0.410(3) 0.920(3) 1.000 0.091(9) . .
H3 H Uiso 1.45430 0.44710 0.40450 1.000 0.1460 calc R
H4 H Uiso 1.48340 0.30610 0.54980 1.000 0.1350 calc R
H5 H Uiso 1.28020 0.21650 0.62160 1.000 0.1040 calc R
H8 H Uiso 1.14260 0.07540 0.59150 1.000 0.0760 calc R
H11 H Uiso 1.09730 -0.10530 0.61090 1.000 0.0830 calc R
H12 H Uiso 1.19490 -0.29270 0.68690 1.000 0.1040 calc R
H13 H Uiso 1.14960 -0.32380 0.88290 1.000 0.1090 calc R
H14 H Uiso 0.99330 -0.17150 1.00280 1.000 0.0990 calc R
H15 H Uiso 0.89100 0.01600 0.92880 1.000 0.0790 calc R
H20 H Uiso 0.39380 0.10300 0.92280 1.000 0.0840 calc R
H21 H Uiso 0.29330 -0.02820 0.86290 1.000 0.0980 calc R
H22 H Uiso 0.40680 -0.10770 0.68550 1.000 0.0990 calc R
H23 H Uiso 0.61360 -0.05000 0.56340 1.000 0.0960 calc R
H24 H Uiso 0.70810 0.08850 0.61660 1.000 0.0810 calc R
H25A H Uiso 0.05150 0.35330 0.85880 1.000 0.1540 calc R
H25B H Uiso 0.07040 0.45520 0.76900 1.000 0.1540 calc R
H25C H Uiso 0.03640 0.47640 0.89990 1.000 0.1540 calc R
H26A H Uiso 0.41120 0.24240 1.12700 1.000 0.1780 calc R
H26B H Uiso 0.24490 0.21350 1.17290 1.000 0.1780 calc R
H26C H Uiso 0.24810 0.34280 1.17530 1.000 0.1780 calc R


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O2 1.4514(19) . . yes
P1 O3 1.554(2) . . yes
P1 O4 1.550(2) . . yes
P1 C17 1.774(3) . . yes
O1 C7 1.222(4) . . yes
O3 C25 1.414(4) . . yes
O4 C26 1.415(4) . . yes
N1 N2 1.340(3) . . yes
N1 C16 1.340(3) . . yes
N2 C17 1.360(3) . . yes
N2 H2A 0.94(4) . . no
C1 C2 1.378(7) . . no
C1 C6 1.382(4) . . no
C2 C3 1.356(9) . . no
C3 C4 1.379(7) . . no
C4 C5 1.390(7) . . no
C5 C6 1.388(5) . . no
C6 C7 1.492(5) . . no
C7 C8 1.485(3) . . no
C8 C9 1.334(3) . . no
C9 C10 1.477(3) . . no
C9 C16 1.484(3) . . no
C10 C15 1.397(3) . . no
C10 C11 1.393(3) . . no
C11 C12 1.387(3) . . no
C12 C13 1.381(5) . . no
C13 C14 1.368(5) . . no
C14 C15 1.387(4) . . no
C16 C18 1.414(4) . . no
C17 C18 1.393(3) . . no
C18 C19 1.477(4) . . no
C19 C24 1.386(3) . . no
C19 C20 1.387(4) . . no
C20 C21 1.384(4) . . no
C21 C22 1.361(5) . . no
C22 C23 1.355(5) . . no
C23 C24 1.385(4) . . no
C1 H1 0.9300 . . no
C2 H2 0.9300 . . no
C3 H3 0.9300 . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . no
C8 H8 0.9300 . . no
C11 H11 0.9300 . . no
C12 H12 0.9300 . . no
C13 H13 0.9300 . . no
C14 H14 0.9300 . . no
C15 H15 0.9300 . . no
C20 H20 0.9300 . . no
C21 H21 0.9300 . . no
C22 H22 0.9300 . . no
C23 H23 0.9300 . . no
C24 H24 0.9300 . . no
C25 H25A 0.9600 . . no
C25 H25B 0.9600 . . no
C25 H25C 0.9600 . . no
C26 H26A 0.9600 . . no
C26 H26B 0.9600 . . no
C26 H26C 0.9600 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 P1 O3 116.76(12) . . . yes
O2 P1 O4 114.00(12) . . . yes
O2 P1 C17 111.40(12) . . . yes
O3 P1 O4 102.51(11) . . . yes
O3 P1 C17 101.94(11) . . . yes
O4 P1 C17 109.20(10) . . . yes
P1 O3 C25 125.0(2) . . . yes
P1 O4 C26 120.9(3) . . . yes
N2 N1 C16 105.01(19) . . . yes
N1 N2 C17 112.89(18) . . . yes
C17 N2 H2A 122(2) . . . no
N1 N2 H2A 125(2) . . . no
C2 C1 C6 120.5(4) . . . no
C1 C2 C3 120.3(4) . . . no
C2 C3 C4 120.5(5) . . . no
C3 C4 C5 119.8(5) . . . no
C4 C5 C6 119.7(3) . . . no
C1 C6 C5 119.2(3) . . . no
C1 C6 C7 119.4(3) . . . no
C5 C6 C7 121.4(2) . . . no
O1 C7 C6 121.7(2) . . . yes
C6 C7 C8 117.8(3) . . . no
O1 C7 C8 120.4(3) . . . yes
C7 C8 C9 125.4(2) . . . no
C8 C9 C16 120.8(2) . . . no
C10 C9 C16 118.55(19) . . . no
C8 C9 C10 120.4(2) . . . no
C11 C10 C15 118.4(2) . . . no
C9 C10 C11 121.2(2) . . . no
C9 C10 C15 120.3(2) . . . no
C10 C11 C12 120.6(2) . . . no
C11 C12 C13 119.9(3) . . . no
C12 C13 C14 120.3(3) . . . no
C13 C14 C15 120.3(3) . . . no
C10 C15 C14 120.4(2) . . . no
N1 C16 C18 111.42(19) . . . yes
N1 C16 C9 119.1(2) . . . yes
C9 C16 C18 129.5(2) . . . no
N2 C17 C18 106.4(2) . . . yes
P1 C17 C18 134.8(2) . . . yes
P1 C17 N2 118.60(16) . . . yes
C16 C18 C17 104.3(2) . . . no
C16 C18 C19 125.7(2) . . . no
C17 C18 C19 130.0(2) . . . no
C18 C19 C20 122.3(2) . . . no
C20 C19 C24 117.6(2) . . . no
C18 C19 C24 120.1(2) . . . no
C19 C20 C21 120.5(2) . . . no
C20 C21 C22 120.9(3) . . . no
C21 C22 C23 119.4(3) . . . no
C22 C23 C24 120.8(3) . . . no
C19 C24 C23 120.8(3) . . . no
C2 C1 H1 120.00 . . . no
C6 C1 H1 120.00 . . . no
C1 C2 H2 120.00 . . . no
C3 C2 H2 120.00 . . . no
C2 C3 H3 120.00 . . . no
C4 C3 H3 120.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
C7 C8 H8 117.00 . . . no
C9 C8 H8 117.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C11 C12 H12 120.00 . . . no
C13 C12 H12 120.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 120.00 . . . no
C13 C14 H14 120.00 . . . no
C15 C14 H14 120.00 . . . no
C10 C15 H15 120.00 . . . no
C14 C15 H15 120.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C20 C21 H21 120.00 . . . no
C22 C21 H21 120.00 . . . no
C21 C22 H22 120.00 . . . no
C23 C22 H22 120.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 120.00 . . . no
C19 C24 H24 120.00 . . . no
C23 C24 H24 120.00 . . . no
O3 C25 H25A 109.00 . . . no
O3 C25 H25B 109.00 . . . no
O3 C25 H25C 110.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 110.00 . . . no
H25B C25 H25C 110.00 . . . no
O4 C26 H26A 109.00 . . . no
O4 C26 H26B 109.00 . . . no
O4 C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 109.00 . . . no
H26B C26 H26C 110.00 . . . no

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
O2 P1 O3 C25 -70.0(3) . . . . no
O4 P1 O3 C25 55.4(3) . . . . no
C17 P1 O3 C25 168.4(3) . . . . no
O2 P1 O4 C26 -47.9(3) . . . . no
O3 P1 O4 C26 -175.0(3) . . . . no
C17 P1 O4 C26 77.4(3) . . . . no
O4 P1 C17 N2 -125.43(17) . . . . no
O2 P1 C17 N2 1.4(2) . . . . no
O3 P1 C17 N2 126.62(18) . . . . no
O4 P1 C17 C18 61.3(2) . . . . no
O2 P1 C17 C18 -171.9(2) . . . . no
O3 P1 C17 C18 -46.7(2) . . . . no
C16 N1 N2 C17 0.9(2) . . . . no
N2 N1 C16 C18 -1.2(2) . . . . no
N2 N1 C16 C9 -179.39(19) . . . . no
N1 N2 C17 C18 -0.1(3) . . . . no
N1 N2 C17 P1 -175.18(15) . . . . no
C2 C1 C6 C7 178.9(3) . . . . no
C6 C1 C2 C3 -1.5(5) . . . . no
C2 C1 C6 C5 1.0(4) . . . . no
C1 C2 C3 C4 1.7(6) . . . . no
C2 C3 C4 C5 -1.5(7) . . . . no
C3 C4 C5 C6 1.1(6) . . . . no
C4 C5 C6 C1 -0.9(5) . . . . no
C4 C5 C6 C7 -178.7(3) . . . . no
C1 C6 C7 O1 -17.5(4) . . . . no
C5 C6 C7 O1 160.3(3) . . . . no
C5 C6 C7 C8 -23.6(3) . . . . no
C1 C6 C7 C8 158.5(2) . . . . no
C6 C7 C8 C9 139.5(3) . . . . no
O1 C7 C8 C9 -44.4(4) . . . . no
C7 C8 C9 C10 173.0(3) . . . . no
C7 C8 C9 C16 -13.4(4) . . . . no
C16 C9 C10 C15 -29.0(4) . . . . no
C8 C9 C16 N1 -59.3(3) . . . . no
C8 C9 C16 C18 123.0(3) . . . . no
C10 C9 C16 N1 114.5(3) . . . . no
C8 C9 C10 C11 -31.4(4) . . . . no
C10 C9 C16 C18 -63.3(3) . . . . no
C8 C9 C10 C15 144.8(3) . . . . no
C16 C9 C10 C11 154.8(3) . . . . no
C9 C10 C15 C14 -172.1(3) . . . . no
C11 C10 C15 C14 4.2(4) . . . . no
C9 C10 C11 C12 172.6(3) . . . . no
C15 C10 C11 C12 -3.7(4) . . . . no
C10 C11 C12 C13 0.4(5) . . . . no
C11 C12 C13 C14 2.4(6) . . . . no
C12 C13 C14 C15 -1.9(6) . . . . no
C13 C14 C15 C10 -1.5(5) . . . . no
N1 C16 C18 C17 1.2(2) . . . . no
C9 C16 C18 C17 179.1(2) . . . . no
C9 C16 C18 C19 -3.1(4) . . . . no
N1 C16 C18 C19 179.0(2) . . . . no
P1 C17 C18 C16 173.27(19) . . . . no
P1 C17 C18 C19 -4.4(4) . . . . no
N2 C17 C18 C16 -0.6(2) . . . . no
N2 C17 C18 C19 -178.3(2) . . . . no
C16 C18 C19 C20 141.8(2) . . . . no
C16 C18 C19 C24 -37.0(3) . . . . no
C17 C18 C19 C20 -41.0(4) . . . . no
C17 C18 C19 C24 140.2(2) . . . . no
C18 C19 C20 C21 -179.0(3) . . . . no
C24 C19 C20 C21 -0.2(4) . . . . no
C18 C19 C24 C23 177.2(3) . . . . no
C20 C19 C24 C23 -1.7(4) . . . . no
C19 C20 C21 C22 1.8(5) . . . . no
C20 C21 C22 C23 -1.6(5) . . . . no
C21 C22 C23 C24 -0.2(5) . . . . no
C22 C23 C24 C19 1.9(5) . . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
P1 C20 3.642(2) . . no
P1 H20 3.1600 . . no
O1 C16 3.030(3) . . no
O1 C2 3.260(4) . 2_766 no
O2 N2 2.815(3) . 2_667 no
O2 N2 2.959(3) . . no
O4 C20 3.269(3) . . no
O4 C14 3.282(4) . 2_657 no
O1 H11 2.9200 . 2_756 no
O1 H1 2.5700 . . no
O2 H13 2.6800 . 1_465 no
O2 H2A 1.92(4) . 2_667 no
O2 H26C 2.8300 . . no
O2 H2A 2.59(4) . . no
O4 H20 2.5000 . . no
N1 C7 3.204(3) . . no
N1 C25 3.401(5) . 1_655 no
N2 O2 2.815(3) . 2_667 no
N2 O2 2.959(3) . . no
N1 H14 2.9000 . 2_757 no
N1 H25A 2.6100 . 1_655 no
C1 C1 3.285(5) . 2_766 no
C2 O1 3.260(4) . 2_766 no
C7 N1 3.204(3) . . no
C9 C24 3.178(4) . . no
C10 C19 3.549(4) . . no
C10 C24 3.488(4) . . no
C14 O4 3.282(4) . 2_657 no
C15 C18 3.522(3) . . no
C15 C15 3.572(4) . 2_757 no
C16 O1 3.030(3) . . no
C18 C15 3.522(3) . . no
C19 C10 3.549(4) . . no
C20 P1 3.642(2) . . no
C20 O4 3.269(3) . . no
C24 C10 3.488(4) . . no
C24 C9 3.178(4) . . no
C25 N1 3.401(5) . 1_455 no
C1 H26C 2.9900 . 1_654 no
C2 H26C 2.8700 . 1_654 no
C5 H8 2.8900 . . no
C5 H23 2.9600 . 2_756 no
C8 H11 2.7300 . . no
C8 H5 2.6400 . . no
C9 H24 2.7100 . . no
C11 H8 2.6500 . . no
C11 H22 2.9300 . 1_655 no
C12 H22 3.1000 . 1_655 no
C13 H26B 3.0900 . 2_657 no
C14 H15 3.0200 . 2_757 no
C15 H21 3.0100 . 1_655 no
C15 H15 3.0800 . 2_757 no
C16 H24 2.8500 . . no
C16 H15 2.6400 . . no
C17 H20 3.0100 . . no
C17 H26A 3.0600 . . no
C21 H26A 2.9700 . 2_657 no
C22 H26A 3.0300 . 2_657 no
H1 O1 2.5700 . . no
H1 H25B 2.6000 . 2_666 no
H2A O2 2.59(4) . . no
H2A O2 1.92(4) . 2_667 no
H5 C8 2.6400 . . no
H5 H8 2.4900 . . no
H8 C5 2.8900 . . no
H8 C11 2.6500 . . no
H8 H5 2.4900 . . no
H8 H11 2.3100 . . no
H8 H23 2.4200 . 2_756 no
H11 C8 2.7300 . . no
H11 H8 2.3100 . . no
H11 O1 2.9200 . 2_756 no
H13 O2 2.6800 . 1_645 no
H14 N1 2.9000 . 2_757 no
H15 C16 2.6400 . . no
H15 C14 3.0200 . 2_757 no
H15 C15 3.0800 . 2_757 no
H20 P1 3.1600 . . no
H20 O4 2.5000 . . no
H20 C17 3.0100 . . no
H21 C15 3.0100 . 1_455 no
H22 C11 2.9300 . 1_455 no
H22 C12 3.1000 . 1_455 no
H23 C5 2.9600 . 2_756 no
H23 H8 2.4200 . 2_756 no
H24 C9 2.7100 . . no
H24 C16 2.8500 . . no
H25A N1 2.6100 . 1_455 no
H25B H1 2.6000 . 2_666 no
H25C H25C 2.4200 . 2_567 no
H26A C17 3.0600 . . no
H26A C21 2.9700 . 2_657 no
H26A C22 3.0300 . 2_657 no
H26B C13 3.0900 . 2_657 no
H26C O2 2.8300 . . no
H26C C1 2.9900 . 1_456 no
H26C C2 2.8700 . 1_456 no

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
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
N2 H2A O2 0.94(4) 2.59(4) 2.959(3) 104(3) . yes
N2 H2A O2 0.94(4) 1.92(4) 2.815(3) 159(3) 2_667 yes
C20 H20 O4 0.9300 2.5000 3.269(3) 141.00 . yes
C25 H25A N1 0.9600 2.6100 3.401(5) 140.00 1_455 yes



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#                         END of data
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