# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_nh4pep
_database_code_depnum_ccdc_archive 'CCDC 1403706'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_audit_creation_date             '06-Nov-11 T14:46:25-00:00'
_audit_creation_method           'XD routine XDCIF'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
_chemical_name_systematic        
; 
 ? 
;

_chemical_name_common            'ammonium dihydrogen phosphoenolpyruvate'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H8 N O6 P'
_chemical_formula_weight         185.07

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 -X,1/2+Y,1/2-Z
4 1/2+X,1/2-Y,-Z
5 -X,-Y,-Z
6 1/2+X,+Y,1/2-Z
7 +X,1/2-Y,1/2+Z
8 1/2-X,1/2+Y,+Z

_cell_length_a                   14.6460(7)
_cell_length_b                   13.0224(9)
_cell_length_c                   7.4486(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1420.64(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    57554
_cell_measurement_theta_min      2.7759
_cell_measurement_theta_max      69.9972

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless


_exptl_crystal_size_max          0.5433
_exptl_crystal_size_mid          0.4351
_exptl_crystal_size_min          0.1822
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            116955
_reflns_number_total             15165
_reflns_number_gt                13369
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.0620
#_diffrn_reflns_theta_max 77.3251
_diffrn_reflns_theta_max         77.8951
_diffrn_measurement_method       'ω scans'
_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        55.00
_diffrn_measured_fraction_theta_full 0.998


#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;

_diffrn_reflns_reduction_process 
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

_computing_structure_refinement  'Volkov et al, (2006)'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
        ?
;
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
        calc w1 = [Fo*sqrt(w2) + sqrt(Fo²w2² + sqrt(w2²))]²
        where
     calc w2 = q/[s²(Fo²) + (0.00 P)² + 0.20 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo² + 0.6667 Fc²)
           q = 1.0
;
_refine_ls_extinction_method     'Becker-Coppens type 1 Gaussian   isotropic'
_refine_ls_extinction_expression 
;
        Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
;
_refine_ls_extinction_coef       0.115(9)
_refine_ls_number_reflns         8332
_refine_ls_number_parameters     356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_gt           0.014
_refine_ls_wR_factor_ref         0.014
_refine_ls_goodness_of_fit_ref   1.589
_refine_ls_shift/su_max          0.00036
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.037
_reflns_threshold_expression     >3sigma(I)
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
;
A. Volkov and P. Macchi, PBE/QZ4P/ZORA wavefunctions,
unpublished
;
H H 0.0000 0.0000
;
A. Volkov and P. Macchi, PBE/QZ4P/ZORA wavefunctions,
unpublished
;
O O 0.0106 0.0060
;
A. Volkov and P. Macchi, PBE/QZ4P/ZORA wavefunctions,
unpublished
;
P P 0.1023 0.0942
;
A. Volkov and P. Macchi, PBE/QZ4P/ZORA wavefunctions,
unpublished
;
N N 0.0061 0.0033
;
A. Volkov and P. Macchi, PBE/QZ4P/ZORA wavefunctions,
unpublished
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_symmetry_multiplicity
P 0.317526(3) 0.159439(3) 0.508985(6) 0.006 1 8
O(1) 0.286264(12) 0.132196(13) 0.31396(2) 0.01 1 8
O(2) 0.252803(10) 0.108290(13) 0.63515(2) 0.009 1 8
O(3) 0.337337(10) 0.271602(11) 0.53254(2) 0.009 1 8
O(4) 0.412242(11) 0.096785(13) 0.54089(3) 0.009 1 8
O(5) 0.647895(12) 0.144244(17) 0.60301(3) 0.012 1 8
O(6) 0.543776(11) 0.068983(15) 0.77986(3) 0.01 1 8
N 0.365274(12) 0.477700(14) 0.41220(3) 0.01 1 8
C(1) 0.565732(11) 0.111157(13) 0.63905(2) 0.008 1 8
C(2) 0.497526(10) 0.130934(13) 0.49347(2) 0.008 1 8
C(3) 0.519800(13) 0.173561(17) 0.33637(3) 0.012 1 8
H(1) 0.590992 0.195149 0.316501 0.028 1 8
H(2) 0.469952 0.185504 0.229734 0.026 1 8
H(3) 0.308632 0.178031 0.210196 0.021 1 8
H(4) 0.691129 0.133574 0.713897 0.024 1 8
H(5) 0.373016 0.524299 0.522889 0.029(3) 1 8
H(6) 0.345593 0.405238 0.451882 0.024(3) 1 8
H(7) 0.425724 0.470871 0.342548 0.028(3) 1 8
H(8) 0.315889 0.511026 0.332838 0.028(3) 1 8



#----------------------------------------------------------------------------#
#                   MULTIPOLE PARAMETERS                                     #
#----------------------------------------------------------------------------#

loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
_atom_rho_multipole_radial_slater_n0
_atom_rho_multipole_radial_slater_zeta0
_atom_rho_multipole_radial_slater_n1
_atom_rho_multipole_radial_slater_zeta1
_atom_rho_multipole_radial_slater_n2
_atom_rho_multipole_radial_slater_zeta2
_atom_rho_multipole_radial_slater_n3
_atom_rho_multipole_radial_slater_zeta3
_atom_rho_multipole_radial_slater_n4
_atom_rho_multipole_radial_slater_zeta4
P 4.32(6) 0 -0.014(7) 0.069(8) 0.034(8) 0.103(9) -0.003(8) -0.038(9) -0.039(8)
0.039(8) 0.363(15) -0.031(9) 0.039(9) 0.061(9) -0.023(9) 0.051(8) -0.245(11) 0
0 0 0 0 0 0 0 0 0.992(4) 1.062(11) 1.061749 1.061749 1.061749 1.061749 4 3.459
6 5.1885 7 5.1885 8 5.1885 8 5.1885
O(1) 6.41(3) 0 0.014(7) -0.006(7) -0.058(9) 0.007(7) -0.007(6) 0.002(6)
0.015(6) -0.008(6) 0.106(10) -0.003(7) 0.005(7) 0.043(7) -0.001(7) -0.009(7)
-0.009(7) 0 0 0 0 0 0 0 0 0 0.9763(18) 0.80(3) 0.80238 0.80238 0.80238 0.80238
2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974
O(2) 6.64(2) 0 -0.010(7) -0.011(7) -0.019(9) -0.008(7) -0.008(6) 0.004(6)
0.003(6) -0.008(6) 0.025(8) 0.014(8) 0.010(8) -0.006(7) 0.003(7) -0.011(7)
0.013(7) 0 0 0 0 0 0 0 0 0 0.9635(12) 0.75 0.75 0.75 0.75 0.75 2 4.4974 2
4.4974 2 4.4974 3 4.4974 4 4.4974
O(3) 6.67(2) 0 0.009(7) -0.006(7) -0.010(8) -0.020(8) -0.002(6) 0.002(7)
-0.003(6) 0.003(6) 0.024(8) 0.003(8) 0.003(8) 0.011(7) 0.013(7) 0.004(7)
0.018(7) 0 0 0 0 0 0 0 0 0 0.9635(12) 0.75 0.75 0.75 0.75 0.75 2 4.4974 2
4.4974 2 4.4974 3 4.4974 4 4.4974
O(4) 6.43(2) 0 -0.001(5) -0.017(5) -0.067(6) -0.052(6) -0.004(5) -0.001(5)
0.015(5) 0.017(5) 0.076(6) -0.003(5) 0.009(5) 0.024(6) 0.001(5) -0.009(5)
0.005(5) 0 0 0 0 0 0 0 0 0 0.9787(16) 0.96(4) 0.958619 0.958619 0.958619
0.958619 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974
O(5) 6.23(2) 0 0.004(6) -0.065(6) -0.026(7) 0.041(7) -0.013(6) 0.039(6)
-0.001(6) 0.003(6) 0.097(7) 0.001(6) -0.011(6) 0.036(6) 0.010(6) 0.000(6)
-0.018(6) 0 0 0 0 0 0 0 0 0 0.9848(12) 0.94(2) 0.943912 0.943912 0.943912
0.943912 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974
O(6) 6.21(2) 0 0.009(6) 0.001(5) -0.083(7) -0.008(6) -0.008(6) 0.009(6)
-0.108(6) -0.019(5) 0.045(6) -0.005(6) 0.012(6) 0.010(6) -0.005(6) 0.003(5)
-0.005(5) 0 0 0 0 0 0 0 0 0 0.9848(12) 0.94(2) 0.943912 0.943912 0.943912
0.943912 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974
N 4.91(7) 0 0.019(16) 0.009(16) 0.005(16) -0.003(12) -0.013(10) 0.015(11)
-0.003(11) 0.000(11) 0.226(15) 0.000(12) 0.010(13) 0.003(11) -0.009(11)
-0.002(12) -0.200(14) 0 0 0 0 0 0 0 0 0 0.997(4) 0.825(19) 0.824809 0.824809
0.824809 0.824809 2 3.81056 2 3.81056 2 3.81056 3 3.81056 4 3.81056
C(1) 3.99(3) 0 -0.030(8) -0.023(10) 0.112(11) 0.239(11) 0.006(8) -0.001(9)
-0.242(9) 0.009(8) 0.397(16) 0.002(10) -0.012(12) 0.297(13) 0.000(10) 0.011(9)
0.011(10) 0 0 0 0 0 0 0 0 0 0.995(2) 0.895(10) 0.89547 0.89547 0.89547 0.89547
2 3.1303 2 3.1303 2 3.1303 3 3.1303 4 3.1303
C(2) 3.90(3) 0 0.000(9) -0.040(11) 0.141(12) 0.178(11) -0.002(9) 0.041(10)
-0.093(9) 0.003(8) 0.252(14) 0.008(11) 0.040(13) 0.278(12) 0.010(11) -0.001(10)
-0.032(10) 0 0 0 0 0 0 0 0 0 0.995(2) 0.895(10) 0.89547 0.89547 0.89547 0.89547
2 3.1303 2 3.1303 2 3.1303 3 3.1303 4 3.1303
C(3) 3.93(4) 0 -0.043(12) -0.030(14) -0.022(14) 0.102(11) -0.009(10) 0.024(12)
-0.212(11) 0.000(10) 0.268(15) -0.001(12) 0.036(16) 0.163(13) 0.008(13)
0.007(11) -0.026(11) 0 0 0 0 0 0 0 0 0 0.995(2) 0.895(10) 0.89547 0.89547
0.89547 0.89547 2 3.1303 2 3.1303 2 3.1303 3 3.1303 4 3.1303
H(1) 0.927(18) 0 0.019(10) 0.037(12) 0.200(11) 0.126(15) -0.010(14) -0.015(15)
0.033(13) -0.025(13) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154
H(2) 0.919(17) 0 -0.030(10) -0.004(11) 0.167(12) 0.101(15) 0.007(15) -0.018(15)
0.021(12) 0.023(12) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154
H(3) 0.714(14) 0 -0.014(8) -0.024(8) 0.198(12) 0.164(16) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 1.9154 1 1.9154 2 1.9154 3 1.9154 4
1.9154
H(4) 0.719(13) 0 0.011(8) 0.020(8) 0.183(11) 0.163(16) 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 1.9154 1 1.9154 2 1.9154 3 1.9154 4
1.9154
H(5) 0.78(3) 0 0.011(11) -0.055(12) 0.24(2) 0.14(2) 0.027(16) -0.022(16)
0.001(13) 0.015(12) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154
H(6) 0.77(3) 0 0.023(11) 0.007(11) 0.19(2) 0.13(2) 0.009(16) 0.013(16)
-0.010(12) -0.016(12) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154
H(7) 0.78(3) 0 0.020(11) -0.041(11) 0.21(2) 0.13(2) 0.021(16) -0.051(16)
-0.006(12) -0.008(12) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154
H(8) 0.76(3) 0 -0.004(11) 0.001(11) 0.23(2) 0.09(2) -0.007(16) 0.024(16)
-0.013(12) 0.018(12) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154

loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
P O(2) Z P O(3) Y
O(1) H(3) Z O(1) P Y
O(2) P Z O(2) O(4) Y
O(3) P Z O(3) H(6) Y
O(4) C(2) Z O(4) P Y
O(5) H(4) Z O(5) C(1) Y
O(6) C(1) Z O(6) O(5) Y
N H(8) Z N H(6) Y
C(1) O(6) Z C(1) O(5) Y
C(2) C(3) Z C(2) O(4) Y
C(3) H(1) Z C(3) H(2) Y
H(1) C(3) Z H(1) H(2) Y
H(2) C(3) Z H(2) H(1) Y
H(3) O(1) Z H(3) P Y
H(4) O(5) Z H(4) C(1) Y
H(5) N Z H(5) H(8) Y
H(6) N Z H(6) H(8) Y
H(7) N Z H(7) H(6) Y
H(8) N Z H(8) H(5) Y


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

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
P O(1) 1.56392(16) 1_555 1_555 yes
P O(2) 1.49178(15) 1_555 1_555 yes
P O(3) 1.49947(15) 1_555 1_555 yes
P O(4) 1.62682(16) 1_555 1_555 yes
O(4) C(2) 1.3721(2) 1_555 1_555 yes
O(5) C(1) 1.3061(2) 1_555 1_555 yes
O(6) C(1) 1.2268(2) 1_555 1_555 yes
C(1) C(2) 1.4967(2) 1_555 1_555 yes
C(2) C(3) 1.3356(3) 1_555 1_555 yes
C(3) H(1) 1.0900 1_555 1_555 yes
C(3) H(2) 1.0900 1_555 1_555 yes
N H(5) 1.0300 1_555 1_555 yes
N H(6) 1.0300 1_555 1_555 yes
N H(7) 1.0300 1_555 1_555 yes
N H(8) 1.0300 1_555 1_555 yes
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
O(1) P O(2) 107.328(9) 1_555 1_555 1_555 yes
O(1) P O(3) 112.724(9) 1_555 1_555 1_555 yes
O(1) P O(4) 105.758(10) 1_555 1_555 1_555 yes
O(2) P O(3) 118.960(9) 1_555 1_555 1_555 yes
O(2) P O(4) 103.054(9) 1_555 1_555 1_555 yes
O(3) P O(4) 107.845(9) 1_555 1_555 1_555 yes
P O(4) C(2) 125.176(14) 1_555 1_555 1_555 yes
O(5) C(1) O(6) 124.399(18) 1_555 1_555 1_555 yes
O(5) C(1) C(2) 114.157(16) 1_555 1_555 1_555 yes
O(6) C(1) C(2) 121.432(15) 1_555 1_555 1_555 yes
O(4) C(2) C(1) 111.425(15) 1_555 1_555 1_555 yes
O(4) C(2) C(3) 125.633(17) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 122.906(15) 1_555 1_555 1_555 yes
C(2) C(3) H(1) 117 1_555 1_555 1_555 yes
C(2) C(3) H(2) 122 1_555 1_555 1_555 yes
H(5) N H(6) 110 1_555 1_555 1_555 yes
H(5) N H(7) 111 1_555 1_555 1_555 yes
H(5) N H(8) 107 1_555 1_555 1_555 yes
H(6) N H(7) 108 1_555 1_555 1_555 yes
H(6) N H(8) 111 1_555 1_555 1_555 yes
H(7) N H(8) 111 1_555 1_555 1_555 yes

####################################################################### 
# 
# 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_nh42pg
_database_code_depnum_ccdc_archive 'CCDC 1403707'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_audit_creation_date             '05-Dec-12 T13:11:25-00:00'
_audit_creation_method           'XD routine XDCIF'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'diammonium hydrogen phoshoglycolate'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H11 N2 O6 P1'
_chemical_formula_weight         190.10


#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z

_cell_length_a                   13.189(4)
_cell_length_b                   8.079(3)
_cell_length_c                   13.804(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.27(3)
_cell_angle_gamma                90
_cell_volume                     1470.5(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    60184
_cell_measurement_theta_min      4.8269
_cell_measurement_theta_max      75.9066

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless


_exptl_crystal_size_max          0.3712
_exptl_crystal_size_mid          0.3242
_exptl_crystal_size_min          0.2842
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_detector_area_resol_mean 8.1956
_diffrn_reflns_number            134992
_reflns_number_total             29301
_reflns_number_gt                24953
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.8269
_diffrn_reflns_theta_max         75.9066
_diffrn_measurement_method       'ω and π scans'
_diffrn_measured_fraction_theta_max 0.931
_diffrn_reflns_theta_full        55.00
_diffrn_measured_fraction_theta_full 0.999

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_diffrn_reflns_reduction_process 
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

_computing_structure_refinement  'Volkov et al, (2006)'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
        ?
;
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
        calc w1 = 1/[s²(Fo)]
;
_refine_ls_extinction_method     'Becker-Coppens type 1 Gaussian   isotropic'
_refine_ls_extinction_expression 
;
        Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
;
_refine_ls_extinction_coef       0.147(6)
_refine_ls_number_reflns         17039
_refine_ls_number_parameters     760
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.018
_refine_ls_wR_factor_ref         0.017
_refine_ls_goodness_of_fit_ref   1.47
_refine_ls_shift/su_max          0.00046
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.047
_reflns_threshold_expression     >3sigma(I)
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
;
A. Volkov and P. Macchi, PBE/QZ4P/ZORA wavefunctions,
unpublished
;
H H 0.0000 0.0000
;
A. Volkov and P. Macchi, PBE/QZ4P/ZORA wavefunctions,
unpublished
;
O O 0.0106 0.0060
;
A. Volkov and P. Macchi, PBE/QZ4P/ZORA wavefunctions,
unpublished
;
P P 0.1023 0.0942
;
A. Volkov and P. Macchi, PBE/QZ4P/ZORA wavefunctions,
unpublished
;
N N 0.0061 0.0033
;
A. Volkov and P. Macchi, PBE/QZ4P/ZORA wavefunctions,
unpublished
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_symmetry_multiplicity
P(1A) 0.128891(4) 0.581999(6) 0.353044(4) 0.006 1 4
P(2B) 0.633030(4) 0.435592(6) 0.393451(4) 0.006 1 4
O(1A) 0.107058(15) 0.46227(2) 0.439205(14) 0.01 1 4
O(2A) 0.146760(17) 0.75140(2) 0.411517(14) 0.011 1 4
O(3A) 0.224439(13) 0.53386(2) 0.301858(14) 0.01 1 4
O(4A) 0.037569(13) 0.60191(2) 0.286526(14) 0.011 1 4
O(5A) 0.12984(2) 1.03044(3) 0.513441(18) 0.014 1 4
O(6A) 0.16295(2) 1.18635(2) 0.383664(18) 0.012 1 4
O(1B) 0.620650(17) 0.54979(2) 0.483237(14) 0.011 1 4
O(2B) 0.618192(18) 0.25998(2) 0.445073(14) 0.011 1 4
O(3B) 0.548658(14) 0.46042(2) 0.318261(14) 0.01 1 4
O(4B) 0.736260(14) 0.44687(2) 0.350021(15) 0.011 1 4
O(5B) 0.620044(19) -0.02310(2) 0.542016(17) 0.011 1 4
O(6B) 0.62755(2) -0.17283(3) 0.405364(18) 0.014 1 4
N(1) 0.086814(16) 0.73223(3) 0.611240(16) 0.011 1 4
N(2) 0.599180(16) 0.26871(3) 0.654402(16) 0.011 1 4
N(3) 0.370112(16) 0.27711(3) 0.319602(16) 0.011 1 4
N(4) 0.853240(16) 0.74175(3) 0.336422(16) 0.012 1 4
C(1A) 0.147160(15) 1.04971(2) 0.425860(15) 0.009 1 4
C(2A) 0.147017(18) 0.90235(2) 0.358082(15) 0.01 1 4
C(1B) 0.624395(16) -0.03821(2) 0.452472(15) 0.009 1 4
C(2B) 0.625963(17) 0.11392(2) 0.388341(15) 0.01 1 4
H(1A) 0.133686 0.340857 0.425605 0.019 1 4
H(2A) 0.214208 0.913427 0.312352 0.023 1 4
H(20A) 0.077211 0.914174 0.313122 0.024 1 4
H(1B) 0.622246 0.675319 0.460986 0.019 1 4
H(2B) 0.558645 0.103326 0.339889 0.023 1 4
H(20B) 0.697395 0.108379 0.348399 0.024 1 4
H(11) 0.03606 0.64269 0.588461 0.029(4) 1 4
H(12) 0.103689 0.825219 0.563165 0.026(4) 1 4
H(13) 0.061183 0.791101 0.672186 0.025(4) 1 4
H(14) 0.152114 0.665462 0.624868 0.021(3) 1 4
H(21) 0.543852 0.358631 0.65106 0.029(3) 1 4
H(22) 0.579159 0.185321 0.707082 0.028(4) 1 4
H(23) 0.612176 0.20022 0.592979 0.028(4) 1 4
H(24) 0.664437 0.336157 0.666903 0.020(3) 1 4
H(31) 0.312686 0.36333 0.321867 0.025(3) 1 4
H(32) 0.369088 0.217877 0.253513 0.032(4) 1 4
H(33) 0.361733 0.191773 0.37428 0.021(3) 1 4
H(34) 0.43387 0.350389 0.325302 0.022(3) 1 4
H(41) 0.807659 0.639129 0.34349 0.025(3) 1 4
H(42) 0.822415 0.81784 0.28364 0.035(4) 1 4
H(43) 0.855086 0.809083 0.399797 0.018(3) 1 4
H(44) 0.922719 0.693433 0.318835 0.026(4) 1 4



#----------------------------------------------------------------------------#
#                   MULTIPOLE PARAMETERS                                     #
#----------------------------------------------------------------------------#

loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
_atom_rho_multipole_radial_slater_n0
_atom_rho_multipole_radial_slater_zeta0
_atom_rho_multipole_radial_slater_n1
_atom_rho_multipole_radial_slater_zeta1
_atom_rho_multipole_radial_slater_n2
_atom_rho_multipole_radial_slater_zeta2
_atom_rho_multipole_radial_slater_n3
_atom_rho_multipole_radial_slater_zeta3
_atom_rho_multipole_radial_slater_n4
_atom_rho_multipole_radial_slater_zeta4
P(1A) 4.47(6) 0 0.001(8) 0.053(9) 0.032(9) 0.054(11) 0.013(9) -0.076(10)
-0.021(10) -0.009(9) 0.329(15) 0.003(11) 0.039(12) 0.043(11) -0.015(11)
0.015(10) -0.235(12) 0 0 0 0 0 0 0 0 0 1.003(3) 1.083(11) 1.082553 1.082553
1.082553 1.082553 4 3.459 6 5.1885 7 5.1885 8 5.1885 6 5.1885
P(2B) 4.44(6) 0 -0.019(8) 0.045(9) 0.049(9) 0.024(11) 0.019(9) -0.058(10)
-0.021(10) -0.005(9) 0.322(15) 0.008(11) -0.022(12) 0.017(11) -0.022(11)
0.039(11) -0.232(12) 0 0 0 0 0 0 0 0 0 1.003(3) 1.083(11) 1.082553 1.082553
1.082553 1.082553 4 3.459 6 5.1885 7 5.1885 8 5.1885 6 5.1885
O(1A) 6.61(2) 0 0.012(8) -0.002(9) -0.026(9) -0.016(9) -0.005(8) -0.008(8)
0.037(8) -0.017(8) 0.097(9) -0.002(9) -0.009(9) 0.062(9) 0.013(8) -0.016(8)
-0.013(8) 0 0 0 0 0 0 0 0 0 0.9676(12) 0.82(2) 0.817679 0.817679 0.817679
0.817679 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974
O(2A) 6.60(2) 0 -0.001(8) -0.004(8) -0.072(8) -0.073(8) 0.000(8) -0.001(8)
0.035(8) -0.021(8) 0.104(10) 0.015(9) -0.008(8) 0.029(9) 0.021(8) -0.030(8)
-0.005(8) 0 0 0 0 0 0 0 0 0 0.9676(12) 0.82(2) 0.817679 0.817679 0.817679
0.817679 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974
O(3A) 6.74(2) 0 -0.012(8) -0.008(8) 0.004(10) -0.021(9) 0.012(9) -0.015(8)
0.017(8) 0.015(8) 0.013(10) -0.009(10) -0.003(9) -0.019(9) 0.015(9) 0.005(9)
0.025(9) 0 0 0 0 0 0 0 0 0 0.9594(12) 0.75 0.75 0.75 0.75 0.75 2 4.4974 2
4.4974 2 4.4974 3 4.4974 4 4.4974
O(4A) 6.73(2) 0 -0.016(8) 0.016(8) 0.010(10) -0.007(10) -0.014(8) 0.002(9)
0.009(8) 0.012(8) 0.028(10) 0.004(10) -0.026(10) 0.011(9) 0.008(9) -0.001(9)
0.018(9) 0 0 0 0 0 0 0 0 0 0.9594(12) 0.75 0.75 0.75 0.75 0.75 2 4.4974 2
4.4974 2 4.4974 3 4.4974 4 4.4974
O(5A) 6.41(2) 0 -0.035(8) 0.027(7) -0.062(9) -0.032(8) -0.023(8) 0.014(7)
-0.081(8) 0.010(7) 0.035(8) 0.006(8) 0.005(7) 0.029(7) 0.003(7) -0.027(7)
0.006(7) 0 0 0 0 0 0 0 0 0 0.9723(12) 0.98(3) 0.982716 0.982716 0.982716
0.982716 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974
O(6A) 6.37(2) 0 -0.010(7) 0.005(7) -0.057(8) -0.037(7) 0.006(7) 0.000(7)
-0.049(7) -0.002(7) 0.034(7) 0.002(7) 0.010(7) 0.013(7) 0.013(7) -0.021(7)
-0.009(7) 0 0 0 0 0 0 0 0 0 0.9723(12) 0.98(3) 0.982716 0.982716 0.982716
0.982716 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974
O(1B) 6.60(2) 0 -0.009(9) 0.007(9) -0.044(9) -0.010(9) -0.001(8) -0.013(8)
0.031(8) -0.006(8) 0.099(10) -0.003(9) -0.012(9) 0.037(9) -0.009(8) -0.004(8)
0.004(8) 0 0 0 0 0 0 0 0 0 0.9676(12) 0.82(2) 0.817679 0.817679 0.817679
0.817679 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974
O(2B) 6.61(2) 0 -0.001(8) 0.013(8) -0.068(8) -0.079(8) -0.020(8) -0.010(8)
0.032(8) -0.012(8) 0.101(10) -0.006(9) -0.007(8) 0.061(9) 0.006(9) 0.000(8)
0.003(8) 0 0 0 0 0 0 0 0 0 0.9676(12) 0.82(2) 0.817679 0.817679 0.817679
0.817679 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974
O(3B) 6.73(2) 0 -0.004(8) -0.007(8) 0.003(10) -0.019(9) 0.004(8) 0.009(9)
0.010(8) -0.034(8) 0.046(10) 0.002(10) 0.021(10) 0.014(9) 0.006(9) -0.010(9)
-0.002(9) 0 0 0 0 0 0 0 0 0 0.9594(12) 0.75 0.75 0.75 0.75 0.75 2 4.4974 2
4.4974 2 4.4974 3 4.4974 4 4.4974
O(4B) 6.75(2) 0 0.013(9) 0.001(8) 0.021(10) 0.000(10) -0.021(9) 0.018(8)
-0.005(8) -0.015(8) 0.025(10) 0.011(10) -0.003(10) 0.011(9) 0.002(9) 0.027(9)
0.005(9) 0 0 0 0 0 0 0 0 0 0.9594(12) 0.75 0.75 0.75 0.75 0.75 2 4.4974 2
4.4974 2 4.4974 3 4.4974 4 4.4974
O(5B) 6.40(2) 0 0.010(7) 0.020(7) -0.080(8) -0.041(8) -0.005(7) -0.005(7)
-0.075(7) -0.009(7) 0.036(7) 0.006(7) 0.001(7) 0.013(7) 0.003(7) -0.004(6)
-0.003(6) 0 0 0 0 0 0 0 0 0 0.9723(12) 0.98(3) 0.982716 0.982716 0.982716
0.982716 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974
O(6B) 6.35(2) 0 0.003(8) 0.010(7) -0.057(8) -0.019(8) -0.003(8) -0.013(7)
-0.044(8) -0.003(8) 0.032(8) 0.001(7) -0.003(7) 0.042(8) -0.006(7) -0.015(7)
0.006(7) 0 0 0 0 0 0 0 0 0 0.9723(12) 0.98(3) 0.982716 0.982716 0.982716
0.982716 2 4.4974 2 4.4974 2 4.4974 3 4.4974 4 4.4974
N(1) 4.90(7) 0 0.01(2) -0.03(2) 0.00(3) -0.030(19) -0.033(16) -0.015(16)
0.016(17) 0.016(17) 0.229(18) 0.011(19) 0.066(19) 0.002(17) 0.017(17)
-0.015(18) -0.243(16) 0 0 0 0 0 0 0 0 0 0.995(3) 0.761(11) 0.761031 0.761031
0.761031 0.761031 2 3.81056 2 3.81056 2 3.81056 3 3.81056 4 3.81056
N(2) 4.83(7) 0 -0.03(3) 0.02(3) 0.02(2) 0.052(19) 0.054(16) 0.005(16) 0.005(17)
-0.028(17) 0.308(19) -0.037(19) 0.031(19) 0.042(17) -0.033(18) 0.010(19)
-0.162(15) 0 0 0 0 0 0 0 0 0 0.995(3) 0.761(11) 0.761031 0.761031 0.761031
0.761031 2 3.81056 2 3.81056 2 3.81056 3 3.81056 4 3.81056
N(3) 4.89(7) 0 0.01(2) -0.01(3) -0.01(3) -0.030(18) -0.003(16) 0.025(16)
-0.003(17) -0.018(17) 0.284(18) -0.032(19) 0.06(2) 0.022(17) 0.027(18)
-0.023(19) -0.228(17) 0 0 0 0 0 0 0 0 0 0.995(3) 0.761(11) 0.761031 0.761031
0.761031 0.761031 2 3.81056 2 3.81056 2 3.81056 3 3.81056 4 3.81056
N(4) 4.84(7) 0 0.01(2) 0.01(2) -0.07(3) 0.016(19) -0.002(17) 0.020(17)
-0.006(17) 0.033(17) 0.261(18) 0.04(2) 0.030(19) -0.018(17) -0.012(17)
0.018(18) -0.205(16) 0 0 0 0 0 0 0 0 0 0.995(3) 0.761(11) 0.761031 0.761031
0.761031 0.761031 2 3.81056 2 3.81056 2 3.81056 3 3.81056 4 3.81056
C(1A) 3.94(3) 0 0.023(10) 0.018(12) 0.030(12) 0.214(13) 0.025(10) -0.037(11)
-0.245(11) 0.003(9) 0.352(18) 0.027(12) 0.094(14) 0.264(15) 0.008(12)
-0.003(12) 0.015(11) 0 0 0 0 0 0 0 0 0 0.996(3) 0.925(11) 0.92544 0.92544
0.92544 0.92544 2 3.1303 2 3.1303 2 3.1303 3 3.1303 4 3.1303
C(2A) 3.89(5) 0 -0.049(11) 0.048(15) 0.098(15) 0.059(13) 0.033(10) 0.002(11)
-0.025(12) 0.076(11) 0.270(16) 0.022(13) 0.038(14) -0.031(13) 0.024(12)
-0.037(13) -0.244(14) 0 0 0 0 0 0 0 0 0 0.996(3) 0.925(11) 0.92544 0.92544
0.92544 0.92544 2 3.1303 2 3.1303 2 3.1303 3 3.1303 4 3.1303
C(1B) 3.91(3) 0 0.014(10) 0.029(12) 0.081(12) 0.213(13) 0.005(10) -0.064(11)
-0.221(11) 0.010(9) 0.343(18) 0.008(12) 0.088(14) 0.268(15) 0.023(12) 0.002(12)
0.012(11) 0 0 0 0 0 0 0 0 0 0.996(3) 0.925(11) 0.92544 0.92544 0.92544 0.92544
2 3.1303 2 3.1303 2 3.1303 3 3.1303 4 3.1303
C(2B) 3.89(5) 0 -0.074(11) 0.072(14) -0.025(15) 0.023(13) 0.057(10) -0.040(11)
-0.022(11) 0.095(10) 0.250(16) -0.009(13) 0.062(14) 0.021(13) 0.025(12)
-0.052(13) -0.238(14) 0 0 0 0 0 0 0 0 0 0.996(3) 0.925(11) 0.92544 0.92544
0.92544 0.92544 2 3.1303 2 3.1303 2 3.1303 3 3.1303 4 3.1303
H(1A) 0.626(15) 0 0.028(10) 0.026(10) 0.112(13) 0.196(18) -0.014(16) 0.024(16)
0.023(13) -0.002(13) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154
H(2A) 0.90(2) 0 -0.028(10) -0.020(12) 0.150(14) 0.069(18) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 1.9154 1 1.9154 2 1.9154 3 1.9154 4
1.9154
H(20A) 0.93(2) 0 -0.005(11) 0.013(11) 0.200(15) 0.124(19) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 1.9154 1 1.9154 2 1.9154 3 1.9154 4
1.9154
H(1B) 0.620(15) 0 -0.029(10) 0.030(10) 0.143(13) 0.239(18) 0.031(15) 0.012(16)
0.035(13) 0.015(13) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154
H(2B) 0.97(2) 0 -0.033(11) 0.029(11) 0.197(15) 0.114(18) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 1.9154 1 1.9154 2 1.9154 3 1.9154 4
1.9154
H(20B) 0.94(2) 0 0.035(11) 0.021(11) 0.163(15) 0.065(18) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 1.9154 1 1.9154 2 1.9154 3 1.9154 4
1.9154
H(11) 0.81(4) 0 -0.096(15) 0.072(15) 0.25(3) 0.12(2) -0.07(2) 0.01(2) 0.011(15)
0.003(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 1.9154 1
1.9154 2 1.9154 3 1.9154 4 1.9154
H(12) 0.75(4) 0 -0.065(15) 0.027(15) 0.22(3) 0.16(3) 0.00(2) -0.02(2) 0.008(15)
-0.014(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 1.9154 1
1.9154 2 1.9154 3 1.9154 4 1.9154
H(13) 0.76(4) 0 -0.077(15) -0.048(15) 0.17(2) 0.10(2) -0.05(2) -0.04(2)
0.007(15) 0.013(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154
H(14) 0.70(4) 0 0.038(14) -0.020(14) 0.19(2) 0.14(2) 0.04(2) 0.006(19)
0.003(14) 0.018(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154
H(21) 0.85(4) 0 -0.032(16) -0.088(15) 0.28(3) 0.17(3) -0.01(2) -0.04(2)
-0.011(15) 0.024(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154
H(22) 0.82(4) 0 -0.008(15) 0.073(15) 0.26(3) 0.14(3) 0.00(2) 0.08(2) -0.044(15)
-0.007(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 1.9154 1
1.9154 2 1.9154 3 1.9154 4 1.9154
H(23) 0.72(4) 0 -0.035(15) -0.053(15) 0.24(3) 0.13(2) -0.10(2) 0.02(2)
0.016(16) 0.008(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154
H(24) 0.73(4) 0 -0.032(14) -0.001(14) 0.18(2) 0.12(2) -0.020(19) 0.037(19)
-0.002(15) -0.024(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154
H(31) 0.76(4) 0 0.085(15) -0.038(15) 0.21(2) 0.16(2) 0.08(2) -0.03(2) 0.011(15)
0.002(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 1.9154 1
1.9154 2 1.9154 3 1.9154 4 1.9154
H(32) 0.81(4) 0 0.057(16) -0.104(16) 0.27(3) 0.10(2) 0.02(2) -0.06(2)
-0.023(16) -0.014(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154
H(33) 0.69(4) 0 0.106(15) 0.037(15) 0.20(2) 0.15(2) 0.018(19) 0.037(19)
0.007(15) -0.025(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154
H(34) 0.70(4) 0 -0.052(14) 0.001(14) 0.18(2) 0.16(2) -0.04(2) -0.01(2)
-0.019(15) -0.012(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154
H(41) 0.79(4) 0 -0.100(15) 0.040(15) 0.20(2) 0.14(2) -0.08(2) 0.06(2) 0.007(15)
0.019(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 1.9154 1
1.9154 2 1.9154 3 1.9154 4 1.9154
H(42) 0.79(5) 0 -0.066(16) -0.067(17) 0.23(3) 0.17(3) -0.07(2) -0.01(2)
0.024(16) -0.059(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154
H(43) 0.69(4) 0 -0.048(14) 0.015(14) 0.20(2) 0.14(2) -0.019(18) 0.036(19)
-0.018(15) 0.015(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0
1.9154 1 1.9154 2 1.9154 3 1.9154 4 1.9154
H(44) 0.76(4) 0 -0.001(15) -0.021(15) 0.21(3) 0.17(3) 0.03(2) 0.00(2) 0.016(14)
0.002(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 1.9154 1
1.9154 2 1.9154 3 1.9154 4 1.9154

loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
P(1A) O(4A) Z P(1A) O(3A) Y
P(2B) O(4B) Z P(2B) O(3B) Y
O(1A) H(1A) Z O(1A) P(1A) Y
O(2A) C(2A) Z O(2A) P(1A) Y
O(3A) P(1A) Z O(3A) H(31) Y
O(4A) P(1A) Z O(4A) O(3A) Y
O(5A) C(1A) Z O(5A) H(12) Y
O(6A) C(1A) Z O(6A) O(5A) Y
O(1B) H(1B) Z O(1B) P(2B) Y
O(2B) C(2B) Z O(2B) P(2B) Y
O(3B) P(2B) Z O(3B) H(34) Y
O(4B) P(2B) Z O(4B) H(41) Y
O(5B) C(1B) Z O(5B) H(23) Y
O(6B) C(1B) Z O(6B) O(5B) Y
N(1) H(11) Z N(1) H(12) Y
N(2) H(24) Z N(2) H(22) Y
N(3) H(32) Z N(3) H(33) Y
N(4) H(42) Z N(4) H(41) Y
C(1A) O(5A) Z C(1A) O(6A) Y
C(2A) H(2A) Z C(2A) H(20A) Y
C(1B) O(5B) Z C(1B) O(6B) Y
C(2B) H(2B) Z C(2B) H(20B) Y
H(1A) O(1A) Z H(1A) P(1A) Y
H(2A) C(2A) Z H(2A) H(20A) Y
H(20A) C(2A) Z H(20A) H(2A) Y
H(1B) O(1B) Z H(1B) P(2B) Y
H(2B) C(2B) Z H(2B) H(20B) Y
H(20B) C(2B) Z H(20B) H(2B) Y
H(11) N(1) Z H(11) H(12) Y
H(12) N(1) Z H(12) H(13) Y
H(13) N(1) Z H(13) H(12) Y
H(14) N(1) Z H(14) H(11) Y
H(21) N(2) Z H(21) H(24) Y
H(22) N(2) Z H(22) H(24) Y
H(23) N(2) Z H(23) H(24) Y
H(24) N(2) Z H(24) H(23) Y
H(31) N(3) Z H(31) H(32) Y
H(32) N(3) Z H(32) H(33) Y
H(33) N(3) Z H(33) H(32) Y
H(34) N(3) Z H(34) H(32) Y
H(41) N(4) Z H(41) H(42) Y
H(42) N(4) Z H(42) H(41) Y
H(43) N(4) Z H(43) H(42) Y
H(44) N(4) Z H(44) H(41) Y


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

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
P(1A) O(1A) 1.56474(18) 1_555 1_555 yes
P(1A) O(2A) 1.60365(17) 1_555 1_555 yes
P(1A) O(3A) 1.50932(18) 1_555 1_555 yes
P(1A) O(4A) 1.50687(18) 1_555 1_555 yes
P(2B) O(1B) 1.55658(19) 1_555 1_555 yes
P(2B) O(2B) 1.60163(17) 1_555 1_555 yes
P(2B) O(3B) 1.51809(18) 1_555 1_555 yes
P(2B) O(4B) 1.50253(19) 1_555 1_555 yes
O(1A) H(1A) 1.06000(18) 1_555 1_555 yes
O(2A) C(2A) 1.4253(3) 1_555 1_555 yes
O(4A) H(44) 1.75217(18) 1_555 1_455 yes
O(5A) C(1A) 1.2451(3) 1_555 1_555 yes
O(5A) H(43) 1.7732(2) 1_555 3_676 yes
O(6A) C(1A) 1.2675(3) 1_555 1_555 yes
O(6A) H(1A) 1.4326(2) 1_555 1_565 yes
O(1B) H(1B) 1.06000(18) 1_555 1_555 yes
O(2B) C(2B) 1.4212(3) 1_555 1_555 yes
O(3B) H(34) 1.76017(18) 1_555 1_555 yes
O(4B) H(14) 1.75746(19) 1_555 3_666 yes
O(5B) C(1B) 1.2447(3) 1_555 1_555 yes
O(5B) H(33) 1.7993(2) 1_555 3_656 yes
O(6B) C(1B) 1.2683(3) 1_555 1_555 yes
O(6B) H(1B) 1.4498(2) 1_555 1_545 yes
N(1) H(11) 1.0300(2) 1_555 1_555 yes
N(1) H(12) 1.0300(2) 1_555 1_555 yes
N(1) H(13) 1.0300(2) 1_555 1_555 yes
N(1) H(14) 1.0300(2) 1_555 1_555 yes
N(2) H(21) 1.0300(2) 1_555 1_555 yes
N(2) H(22) 1.0300(2) 1_555 1_555 yes
N(2) H(23) 1.0300(2) 1_555 1_555 yes
N(2) H(24) 1.0300(2) 1_555 1_555 yes
N(3) H(31) 1.0300(2) 1_555 1_555 yes
N(3) H(32) 1.0300(2) 1_555 1_555 yes
N(3) H(33) 1.0300(2) 1_555 1_555 yes
N(3) H(34) 1.0300(2) 1_555 1_555 yes
N(4) H(41) 1.0300(2) 1_555 1_555 yes
N(4) H(42) 1.0300(2) 1_555 1_555 yes
N(4) H(43) 1.0300(2) 1_555 1_555 yes
N(4) H(44) 1.0300(2) 1_555 1_555 yes
C(1A) C(2A) 1.5141(3) 1_555 1_555 yes
C(2A) H(2A) 1.1030(2) 1_555 1_555 yes
C(2A) H(20A) 1.1030(2) 1_555 1_555 yes
C(1B) C(2B) 1.5151(3) 1_555 1_555 yes
C(2B) H(2B) 1.1030(2) 1_555 1_555 yes
C(2B) H(20B) 1.1030(2) 1_555 1_555 yes
H(11) H(12) 1.7623634865362 1_555 1_555 yes
H(11) H(13) 1.6929791481962 1_555 1_555 yes
H(11) H(14) 1.6109508378939 1_555 1_555 yes
H(12) H(13) 1.6408729996583 1_555 1_555 yes
H(12) H(14) 1.6658686066514 1_555 1_555 yes
H(13) H(14) 1.71171318188 1_555 1_555 yes
H(21) H(22) 1.6611435221863 1_555 1_555 yes
H(21) H(23) 1.7676965869234 1_555 1_555 yes
H(21) H(24) 1.6108181815751 1_555 1_555 yes
H(22) H(23) 1.647844082302 1_555 1_555 yes
H(22) H(24) 1.7564977514811 1_555 1_555 yes
H(23) H(24) 1.6405315257576 1_555 1_555 yes
H(31) H(32) 1.6898752136266 1_555 1_555 yes
H(31) H(33) 1.6858815519196 1_555 1_555 yes
H(31) H(34) 1.6013647970124 1_555 1_555 yes
H(32) H(33) 1.6852804033581 1_555 1_555 yes
H(32) H(34) 1.6794703078983 1_555 1_555 yes
H(33) H(34) 1.7415342017893 1_555 1_555 yes
H(41) H(42) 1.6769426286193 1_555 1_555 yes
H(41) H(43) 1.6908988855507 1_555 1_555 yes
H(41) H(44) 1.622987032278 1_555 1_555 yes
H(42) H(43) 1.6525865955037 1_555 1_555 yes
H(42) H(44) 1.7227384293123 1_555 1_555 yes
H(43) H(44) 1.7210141170852 1_555 1_555 yes

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
O(1A) P(1A) O(2A) 99.932(10) 1_555 1_555 1_555 yes
O(1A) P(1A) O(3A) 111.479(10) 1_555 1_555 1_555 yes
O(1A) P(1A) O(4A) 111.783(11) 1_555 1_555 1_555 yes
O(2A) P(1A) O(3A) 109.915(11) 1_555 1_555 1_555 yes
O(2A) P(1A) O(4A) 108.794(11) 1_555 1_555 1_555 yes
O(3A) P(1A) O(4A) 113.993(11) 1_555 1_555 1_555 yes
O(1B) P(2B) O(2B) 98.904(10) 1_555 1_555 1_555 yes
O(1B) P(2B) O(3B) 112.200(11) 1_555 1_555 1_555 yes
O(1B) P(2B) O(4B) 113.186(11) 1_555 1_555 1_555 yes
O(2B) P(2B) O(3B) 109.044(11) 1_555 1_555 1_555 yes
O(2B) P(2B) O(4B) 110.609(11) 1_555 1_555 1_555 yes
O(3B) P(2B) O(4B) 112.096(11) 1_555 1_555 1_555 yes
P(1A) O(1A) H(1A) 111.725(14) 1_555 1_555 1_555 yes
P(1A) O(2A) C(2A) 118.147(15) 1_555 1_555 1_555 yes
P(1A) O(4A) H(44) 125.014(12) 1_555 1_555 1_455 yes
C(1A) O(5A) H(43) 122.969(18) 1_555 1_555 3_676 yes
C(1A) O(6A) H(1A) 121.65(2) 1_555 1_555 1_565 yes
P(2B) O(1B) H(1B) 109.466(14) 1_555 1_555 1_555 yes
P(2B) O(2B) C(2B) 118.642(15) 1_555 1_555 1_555 yes
P(2B) O(3B) H(34) 120.921(12) 1_555 1_555 1_555 yes
P(2B) O(4B) H(14) 130.731(13) 1_555 1_555 3_666 yes
C(1B) O(5B) H(33) 123.710(17) 1_555 1_555 3_656 yes
C(1B) O(6B) H(1B) 116.84(2) 1_555 1_555 1_545 yes
H(11) N(1) H(12) 117.63(2) 1_555 1_555 1_555 yes
H(11) N(1) H(13) 110.54(2) 1_555 1_555 1_555 yes
H(11) N(1) H(14) 102.891(18) 1_555 1_555 1_555 yes
H(12) N(1) H(13) 105.602(19) 1_555 1_555 1_555 yes
H(12) N(1) H(14) 107.933(19) 1_555 1_555 1_555 yes
H(13) N(1) H(14) 112.39(2) 1_555 1_555 1_555 yes
H(21) N(2) H(22) 107.49(2) 1_555 1_555 1_555 yes
H(21) N(2) H(23) 118.21(2) 1_555 1_555 1_555 yes
H(21) N(2) H(24) 102.879(18) 1_555 1_555 1_555 yes
H(22) N(2) H(23) 106.246(19) 1_555 1_555 1_555 yes
H(22) N(2) H(24) 117.01(2) 1_555 1_555 1_555 yes
H(23) N(2) H(24) 105.571(19) 1_555 1_555 1_555 yes
H(31) N(3) H(32) 110.235(19) 1_555 1_555 1_555 yes
H(31) N(3) H(33) 109.85(2) 1_555 1_555 1_555 yes
H(31) N(3) H(34) 102.040(19) 1_555 1_555 1_555 yes
H(32) N(3) H(33) 109.79(2) 1_555 1_555 1_555 yes
H(32) N(3) H(34) 109.23(2) 1_555 1_555 1_555 yes
H(33) N(3) H(34) 115.43(2) 1_555 1_555 1_555 yes
H(41) N(4) H(42) 108.987(19) 1_555 1_555 1_555 yes
H(41) N(4) H(43) 110.34(2) 1_555 1_555 1_555 yes
H(41) N(4) H(44) 103.972(19) 1_555 1_555 1_555 yes
H(42) N(4) H(43) 106.69(2) 1_555 1_555 1_555 yes
H(42) N(4) H(44) 113.50(2) 1_555 1_555 1_555 yes
H(43) N(4) H(44) 113.33(2) 1_555 1_555 1_555 yes
O(5A) C(1A) O(6A) 126.20(2) 1_555 1_555 1_555 yes
O(5A) C(1A) C(2A) 120.262(18) 1_555 1_555 1_555 yes
O(6A) C(1A) C(2A) 113.50(2) 1_555 1_555 1_555 yes
O(2A) C(2A) C(1A) 110.668(17) 1_555 1_555 1_555 yes
O(2A) C(2A) H(2A) 112.134(19) 1_555 1_555 1_555 yes
O(2A) C(2A) H(20A) 110.719(18) 1_555 1_555 1_555 yes
C(1A) C(2A) H(2A) 107.447(17) 1_555 1_555 1_555 yes
C(1A) C(2A) H(20A) 105.615(17) 1_555 1_555 1_555 yes
H(2A) C(2A) H(20A) 110.007(18) 1_555 1_555 1_555 yes
O(5B) C(1B) O(6B) 126.59(2) 1_555 1_555 1_555 yes
O(5B) C(1B) C(2B) 120.148(18) 1_555 1_555 1_555 yes
O(6B) C(1B) C(2B) 113.27(2) 1_555 1_555 1_555 yes
O(2B) C(2B) C(1B) 110.456(17) 1_555 1_555 1_555 yes
O(2B) C(2B) H(2B) 109.368(18) 1_555 1_555 1_555 yes
O(2B) C(2B) H(20B) 112.455(18) 1_555 1_555 1_555 yes
C(1B) C(2B) H(2B) 105.673(16) 1_555 1_555 1_555 yes
C(1B) C(2B) H(20B) 106.382(17) 1_555 1_555 1_555 yes
H(2B) C(2B) H(20B) 112.254(18) 1_555 1_555 1_555 yes
O(1A) H(1A) O(6A) 166.208(14) 1_555 1_555 1_545 yes
O(1B) H(1B) O(6B) 164.704(14) 1_555 1_555 1_565 yes
N(1) H(11) H(12) 31.183(12) 1_555 1_555 1_555 yes
N(1) H(11) H(13) 34.731(12) 1_555 1_555 1_555 yes
N(1) H(11) H(14) 38.555(12) 1_555 1_555 1_555 yes
H(12) H(11) H(13) 56.660228826274 1_555 1_555 1_555 yes
H(12) H(11) H(14) 58.982342420097 1_555 1_555 1_555 yes
H(13) H(11) H(14) 62.349273855127 1_555 1_555 1_555 yes
N(1) H(12) H(11) 31.183(12) 1_555 1_555 1_555 yes
N(1) H(12) H(13) 37.199(12) 1_555 1_555 1_555 yes
N(1) H(12) H(14) 36.033(12) 1_555 1_555 1_555 yes
H(11) H(12) H(13) 59.536818868002 1_555 1_555 1_555 yes
H(11) H(12) H(14) 55.971161238278 1_555 1_555 1_555 yes
H(13) H(12) H(14) 62.343213361271 1_555 1_555 1_555 yes
N(1) H(13) H(11) 34.731(12) 1_555 1_555 1_555 yes
N(1) H(13) H(12) 37.199(12) 1_555 1_555 1_555 yes
N(1) H(13) H(14) 33.806(12) 1_555 1_555 1_555 yes
H(11) H(13) H(12) 63.802954406828 1_555 1_555 1_555 yes
H(11) H(13) H(14) 56.475489773669 1_555 1_555 1_555 yes
H(12) H(13) H(14) 59.544287177937 1_555 1_555 1_555 yes
O(4B) H(14) N(1) 179.063(14) 3_666 1_555 1_555 yes
O(4B) H(14) H(11) 142.050(6) 3_666 1_555 1_555 yes
O(4B) H(14) H(12) 144.188(6) 3_666 1_555 1_555 yes
O(4B) H(14) H(13) 145.276(7) 3_666 1_555 1_555 yes
N(1) H(14) H(11) 38.555(12) 1_555 1_555 1_555 yes
N(1) H(14) H(12) 36.033(12) 1_555 1_555 1_555 yes
N(1) H(14) H(13) 33.806(12) 1_555 1_555 1_555 yes
H(11) H(14) H(12) 65.04649844273 1_555 1_555 1_555 yes
H(11) H(14) H(13) 61.175238472309 1_555 1_555 1_555 yes
H(12) H(14) H(13) 58.112501561898 1_555 1_555 1_555 yes
N(2) H(21) H(22) 36.257(12) 1_555 1_555 1_555 yes
N(2) H(21) H(23) 30.895(12) 1_555 1_555 1_555 yes
N(2) H(21) H(24) 38.560(12) 1_555 1_555 1_555 yes
H(22) H(21) H(23) 57.345922691317 1_555 1_555 1_555 yes
H(22) H(21) H(24) 64.915335353154 1_555 1_555 1_555 yes
H(23) H(21) H(24) 57.877504268033 1_555 1_555 1_555 yes
N(2) H(22) H(21) 36.256(12) 1_555 1_555 1_555 yes
N(2) H(22) H(23) 36.877(12) 1_555 1_555 1_555 yes
N(2) H(22) H(24) 31.497(12) 1_555 1_555 1_555 yes
H(21) H(22) H(23) 64.579333913022 1_555 1_555 1_555 yes
H(21) H(22) H(24) 56.15705351157 1_555 1_555 1_555 yes
H(23) H(22) H(24) 57.512042580838 1_555 1_555 1_555 yes
N(2) H(23) H(21) 30.895(12) 1_555 1_555 1_555 yes
N(2) H(23) H(22) 36.877(12) 1_555 1_555 1_555 yes
N(2) H(23) H(24) 37.214(12) 1_555 1_555 1_555 yes
H(21) H(23) H(22) 58.074745496766 1_555 1_555 1_555 yes
H(21) H(23) H(24) 56.260757161942 1_555 1_555 1_555 yes
H(22) H(23) H(24) 64.572613404933 1_555 1_555 1_555 yes
N(2) H(24) H(21) 38.560(12) 1_555 1_555 1_555 yes
N(2) H(24) H(22) 31.497(12) 1_555 1_555 1_555 yes
N(2) H(24) H(23) 37.214(12) 1_555 1_555 1_555 yes
H(21) H(24) H(22) 58.927613236381 1_555 1_555 1_555 yes
H(21) H(24) H(23) 65.861740671131 1_555 1_555 1_555 yes
H(22) H(24) H(23) 57.915346115334 1_555 1_555 1_555 yes
N(3) H(31) H(32) 34.882(12) 1_555 1_555 1_555 yes
N(3) H(31) H(33) 35.076(12) 1_555 1_555 1_555 yes
N(3) H(31) H(34) 38.980(12) 1_555 1_555 1_555 yes
H(32) H(31) H(33) 59.898055081056 1_555 1_555 1_555 yes
H(32) H(31) H(34) 61.295717193393 1_555 1_555 1_555 yes
H(33) H(31) H(34) 63.921186989846 1_555 1_555 1_555 yes
N(3) H(32) H(31) 34.883(12) 1_555 1_555 1_555 yes
N(3) H(32) H(33) 35.105(12) 1_555 1_555 1_555 yes
N(3) H(32) H(34) 35.385(12) 1_555 1_555 1_555 yes
H(31) H(32) H(33) 59.933327956404 1_555 1_555 1_555 yes
H(31) H(32) H(34) 56.753468041365 1_555 1_555 1_555 yes
H(33) H(32) H(34) 62.34010262287 1_555 1_555 1_555 yes
O(5B) H(33) N(3) 164.265(14) 3_656 1_555 1_555 yes
O(5B) H(33) H(31) 160.519(8) 3_656 1_555 1_555 yes
O(5B) H(33) H(32) 136.071(7) 3_656 1_555 1_555 yes
O(5B) H(33) H(34) 137.751(8) 3_656 1_555 1_555 yes
N(3) H(33) H(31) 35.076(12) 1_555 1_555 1_555 yes
N(3) H(33) H(32) 35.105(12) 1_555 1_555 1_555 yes
N(3) H(33) H(34) 32.284(12) 1_555 1_555 1_555 yes
H(31) H(33) H(32) 60.168619063645 1_555 1_555 1_555 yes
H(31) H(33) H(34) 55.679672660384 1_555 1_555 1_555 yes
H(32) H(33) H(34) 58.666395054341 1_555 1_555 1_555 yes
O(3B) H(34) N(3) 171.050(14) 1_555 1_555 1_555 yes
O(3B) H(34) H(31) 145.539(6) 1_555 1_555 1_555 yes
O(3B) H(34) H(32) 135.749(6) 1_555 1_555 1_555 yes
O(3B) H(34) H(33) 150.576(6) 1_555 1_555 1_555 yes
N(3) H(34) H(31) 38.980(12) 1_555 1_555 1_555 yes
N(3) H(34) H(32) 35.385(12) 1_555 1_555 1_555 yes
N(3) H(34) H(33) 32.284(12) 1_555 1_555 1_555 yes
H(31) H(34) H(32) 61.950816866346 1_555 1_555 1_555 yes
H(31) H(34) H(33) 60.399142450875 1_555 1_555 1_555 yes
H(32) H(34) H(33) 58.993504423894 1_555 1_555 1_555 yes
N(4) H(41) H(42) 35.506(12) 1_555 1_555 1_555 yes
N(4) H(41) H(43) 34.832(12) 1_555 1_555 1_555 yes
N(4) H(41) H(44) 38.014(12) 1_555 1_555 1_555 yes
H(42) H(41) H(43) 58.770938520313 1_555 1_555 1_555 yes
H(42) H(41) H(44) 62.915103696646 1_555 1_555 1_555 yes
H(43) H(41) H(44) 62.535578008082 1_555 1_555 1_555 yes
N(4) H(42) H(41) 35.506(12) 1_555 1_555 1_555 yes
N(4) H(42) H(43) 36.656(12) 1_555 1_555 1_555 yes
N(4) H(42) H(44) 33.250(12) 1_555 1_555 1_555 yes
H(41) H(42) H(43) 61.03614876076 1_555 1_555 1_555 yes
H(41) H(42) H(44) 57.011522969747 1_555 1_555 1_555 yes
H(43) H(42) H(44) 61.270025745534 1_555 1_555 1_555 yes
O(5A) H(43) N(4) 163.742(15) 3_676 1_555 1_555 yes
O(5A) H(43) H(41) 159.883(9) 3_676 1_555 1_555 yes
O(5A) H(43) H(42) 130.312(8) 3_676 1_555 1_555 yes
O(5A) H(43) H(44) 141.590(10) 3_676 1_555 1_555 yes
N(4) H(43) H(41) 34.832(12) 1_555 1_555 1_555 yes
N(4) H(43) H(42) 36.657(13) 1_555 1_555 1_555 yes
N(4) H(43) H(44) 33.338(12) 1_555 1_555 1_555 yes
H(41) H(43) H(42) 60.192914820032 1_555 1_555 1_555 yes
H(41) H(43) H(44) 56.799328610541 1_555 1_555 1_555 yes
H(42) H(43) H(44) 61.374924315056 1_555 1_555 1_555 yes
O(4A) H(44) N(4) 176.959(13) 1_655 1_555 1_555 yes
O(4A) H(44) H(41) 139.194(6) 1_655 1_555 1_555 yes
O(4A) H(44) H(42) 146.847(6) 1_655 1_555 1_555 yes
O(4A) H(44) H(43) 149.075(6) 1_655 1_555 1_555 yes
N(4) H(44) H(41) 38.014(12) 1_555 1_555 1_555 yes
N(4) H(44) H(42) 33.250(13) 1_555 1_555 1_555 yes
N(4) H(44) H(43) 33.337(12) 1_555 1_555 1_555 yes
H(41) H(44) H(42) 60.073375434712 1_555 1_555 1_555 yes
H(41) H(44) H(43) 60.665095482482 1_555 1_555 1_555 yes
H(42) H(44) H(43) 57.355052040514 1_555 1_555 1_555 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
O(1A) P(1A) O(2A) C(2A) -166.228(18) 1_555 1_555 1_555 1_555 yes
O(2A) P(1A) O(1A) H(1A) -147.233(17) 1_555 1_555 1_555 1_555 yes
O(3A) P(1A) O(1A) H(1A) -31.096(14) 1_555 1_555 1_555 1_555 yes
O(4A) P(1A) O(1A) H(1A) 97.794(17) 1_555 1_555 1_555 1_555 yes
O(3A) P(1A) O(2A) C(2A) 76.461(17) 1_555 1_555 1_555 1_555 yes
O(4A) P(1A) O(2A) C(2A) -48.999(17) 1_555 1_555 1_555 1_555 yes
O(1B) P(2B) O(2B) C(2B) -178.625(19) 1_555 1_555 1_555 1_555 yes
O(2B) P(2B) O(1B) H(1B) -175.253(17) 1_555 1_555 1_555 1_555 yes
O(3B) P(2B) O(1B) H(1B) -60.378(15) 1_555 1_555 1_555 1_555 yes
O(1B) P(2B) O(3B) H(34) -86.802(14) 1_555 1_555 1_555 1_555 yes
O(4B) P(2B) O(1B) H(1B) 67.702(15) 1_555 1_555 1_555 1_555 yes
O(3B) P(2B) O(2B) C(2B) 64.073(17) 1_555 1_555 1_555 1_555 yes
O(2B) P(2B) O(3B) H(34) 21.723(12) 1_555 1_555 1_555 1_555 yes
O(4B) P(2B) O(2B) C(2B) -59.634(17) 1_555 1_555 1_555 1_555 yes
O(4B) P(2B) O(3B) H(34) 144.544(16) 1_555 1_555 1_555 1_555 yes
P(1A) O(2A) C(2A) C(1A) 170.51(2) 1_555 1_555 1_555 1_555 yes
P(1A) O(2A) C(2A) H(2A) -69.535(18) 1_555 1_555 1_555 1_555 yes
P(1A) O(2A) C(2A) H(20A) 53.746(17) 1_555 1_555 1_555 1_555 yes
H(44) O(4A) P(1A) O(1A) 65.100(14) 1_455 1_555 1_555 1_555 yes
H(44) O(4A) P(1A) O(2A) -44.302(13) 1_455 1_555 1_555 1_555 yes
H(44) O(4A) P(1A) O(3A) -167.348(18) 1_455 1_555 1_555 1_555 yes
H(43) O(5A) C(1A) O(6A) -10.85(2) 3_676 1_555 1_555 1_555 yes
H(43) O(5A) C(1A) C(2A) 171.45(3) 3_676 1_555 1_555 1_555 yes
H(1A) O(6A) C(1A) O(5A) -18.81(2) 1_565 1_555 1_555 1_555 yes
H(1A) O(6A) C(1A) C(2A) 159.03(3) 1_565 1_555 1_555 1_555 yes
P(2B) O(2B) C(2B) C(1B) 172.07(2) 1_555 1_555 1_555 1_555 yes
P(2B) O(2B) C(2B) H(2B) -72.035(18) 1_555 1_555 1_555 1_555 yes
P(2B) O(2B) C(2B) H(20B) 53.391(17) 1_555 1_555 1_555 1_555 yes
P(2B) O(3B) H(34) N(3) -113.64(9) 1_555 1_555 1_555 1_555 yes
P(2B) O(3B) H(34) H(31) 131.428(19) 1_555 1_555 1_555 1_555 yes
P(2B) O(3B) H(34) H(32) -120.824(16) 1_555 1_555 1_555 1_555 yes
P(2B) O(3B) H(34) H(33) -12.328(3) 1_555 1_555 1_555 1_555 yes
H(14) O(4B) P(2B) O(1B) 89.533(17) 3_666 1_555 1_555 1_555 yes
H(14) O(4B) P(2B) O(2B) -20.402(14) 3_666 1_555 1_555 1_555 yes
H(14) O(4B) P(2B) O(3B) -142.333(19) 3_666 1_555 1_555 1_555 yes
H(33) O(5B) C(1B) O(6B) 10.66(2) 3_656 1_555 1_555 1_555 yes
H(33) O(5B) C(1B) C(2B) -169.59(3) 3_656 1_555 1_555 1_555 yes
H(1B) O(6B) C(1B) O(5B) 2.16(2) 1_545 1_555 1_555 1_555 yes
H(1B) O(6B) C(1B) C(2B) -177.61(3) 1_545 1_555 1_555 1_555 yes
H(12) N(1) H(11) H(13) -121.35(3) 1_555 1_555 1_555 1_555 yes
H(11) N(1) H(12) H(13) 123.87(3) 1_555 1_555 1_555 1_555 yes
H(12) N(1) H(11) H(14) 118.45(3) 1_555 1_555 1_555 1_555 yes
H(11) N(1) H(12) H(14) -115.73(3) 1_555 1_555 1_555 1_555 yes
H(13) N(1) H(11) H(12) 121.35(3) 1_555 1_555 1_555 1_555 yes
H(11) N(1) H(13) H(12) -128.23(3) 1_555 1_555 1_555 1_555 yes
H(13) N(1) H(11) H(14) -120.20(3) 1_555 1_555 1_555 1_555 yes
H(11) N(1) H(13) H(14) 114.33(3) 1_555 1_555 1_555 1_555 yes
H(14) N(1) H(11) H(12) -118.45(3) 1_555 1_555 1_555 1_555 yes
H(11) N(1) H(14) H(12) 125.04(3) 1_555 1_555 1_555 1_555 yes
H(14) N(1) H(11) H(13) 120.20(3) 1_555 1_555 1_555 1_555 yes
H(11) N(1) H(14) H(13) -118.91(3) 1_555 1_555 1_555 1_555 yes
H(13) N(1) H(12) H(11) -123.87(3) 1_555 1_555 1_555 1_555 yes
H(12) N(1) H(13) H(11) 128.23(3) 1_555 1_555 1_555 1_555 yes
H(13) N(1) H(12) H(14) 120.40(3) 1_555 1_555 1_555 1_555 yes
H(12) N(1) H(13) H(14) -117.44(3) 1_555 1_555 1_555 1_555 yes
H(14) N(1) H(12) H(11) 115.73(3) 1_555 1_555 1_555 1_555 yes
H(12) N(1) H(14) H(11) -125.04(3) 1_555 1_555 1_555 1_555 yes
H(14) N(1) H(12) H(13) -120.40(3) 1_555 1_555 1_555 1_555 yes
H(12) N(1) H(14) H(13) 116.04(3) 1_555 1_555 1_555 1_555 yes
H(14) N(1) H(13) H(11) -114.33(3) 1_555 1_555 1_555 1_555 yes
H(13) N(1) H(14) H(11) 118.91(3) 1_555 1_555 1_555 1_555 yes
H(14) N(1) H(13) H(12) 117.44(3) 1_555 1_555 1_555 1_555 yes
H(13) N(1) H(14) H(12) -116.04(3) 1_555 1_555 1_555 1_555 yes
H(22) N(2) H(21) H(23) -120.12(3) 1_555 1_555 1_555 1_555 yes
H(21) N(2) H(22) H(23) 127.45(3) 1_555 1_555 1_555 1_555 yes
H(22) N(2) H(21) H(24) 124.08(3) 1_555 1_555 1_555 1_555 yes
H(21) N(2) H(22) H(24) -115.02(3) 1_555 1_555 1_555 1_555 yes
H(23) N(2) H(21) H(22) 120.12(3) 1_555 1_555 1_555 1_555 yes
H(21) N(2) H(23) H(22) -120.76(3) 1_555 1_555 1_555 1_555 yes
H(23) N(2) H(21) H(24) -115.79(3) 1_555 1_555 1_555 1_555 yes
H(21) N(2) H(23) H(24) 114.33(3) 1_555 1_555 1_555 1_555 yes
H(24) N(2) H(21) H(22) -124.08(3) 1_555 1_555 1_555 1_555 yes
H(21) N(2) H(24) H(22) 117.55(3) 1_555 1_555 1_555 1_555 yes
H(24) N(2) H(21) H(23) 115.79(3) 1_555 1_555 1_555 1_555 yes
H(21) N(2) H(24) H(23) -124.55(3) 1_555 1_555 1_555 1_555 yes
H(23) N(2) H(22) H(21) -127.45(3) 1_555 1_555 1_555 1_555 yes
H(22) N(2) H(23) H(21) 120.76(3) 1_555 1_555 1_555 1_555 yes
H(23) N(2) H(22) H(24) 117.54(3) 1_555 1_555 1_555 1_555 yes
H(22) N(2) H(23) H(24) -124.90(3) 1_555 1_555 1_555 1_555 yes
H(24) N(2) H(22) H(21) 115.02(3) 1_555 1_555 1_555 1_555 yes
H(22) N(2) H(24) H(21) -117.55(3) 1_555 1_555 1_555 1_555 yes
H(24) N(2) H(22) H(23) -117.54(3) 1_555 1_555 1_555 1_555 yes
H(22) N(2) H(24) H(23) 117.90(3) 1_555 1_555 1_555 1_555 yes
H(24) N(2) H(23) H(21) -114.33(3) 1_555 1_555 1_555 1_555 yes
H(23) N(2) H(24) H(21) 124.55(3) 1_555 1_555 1_555 1_555 yes
H(24) N(2) H(23) H(22) 124.90(3) 1_555 1_555 1_555 1_555 yes
H(23) N(2) H(24) H(22) -117.90(3) 1_555 1_555 1_555 1_555 yes
H(32) N(3) H(31) H(33) 121.11(3) 1_555 1_555 1_555 1_555 yes
H(31) N(3) H(32) H(33) -121.14(3) 1_555 1_555 1_555 1_555 yes
H(32) N(3) H(31) H(34) -115.95(3) 1_555 1_555 1_555 1_555 yes
H(31) N(3) H(32) H(34) 111.35(3) 1_555 1_555 1_555 1_555 yes
H(33) N(3) H(31) H(32) -121.11(3) 1_555 1_555 1_555 1_555 yes
H(31) N(3) H(33) H(32) 121.38(3) 1_555 1_555 1_555 1_555 yes
H(33) N(3) H(31) H(34) 122.94(3) 1_555 1_555 1_555 1_555 yes
H(31) N(3) H(33) H(34) -114.66(3) 1_555 1_555 1_555 1_555 yes
H(31) N(3) H(34) O(3B) -125.34(9) 1_555 1_555 1_555 1_555 yes
H(34) N(3) H(31) H(32) 115.95(3) 1_555 1_555 1_555 1_555 yes
H(31) N(3) H(34) H(32) -116.68(3) 1_555 1_555 1_555 1_555 yes
H(34) N(3) H(31) H(33) -122.94(3) 1_555 1_555 1_555 1_555 yes
H(31) N(3) H(34) H(33) 119.07(3) 1_555 1_555 1_555 1_555 yes
H(33) N(3) H(32) H(31) 121.14(3) 1_555 1_555 1_555 1_555 yes
H(32) N(3) H(33) H(31) -121.38(3) 1_555 1_555 1_555 1_555 yes
H(33) N(3) H(32) H(34) -127.51(3) 1_555 1_555 1_555 1_555 yes
H(32) N(3) H(33) H(34) 123.96(3) 1_555 1_555 1_555 1_555 yes
H(32) N(3) H(34) O(3B) -8.67(7) 1_555 1_555 1_555 1_555 yes
H(34) N(3) H(32) H(31) -111.35(3) 1_555 1_555 1_555 1_555 yes
H(32) N(3) H(34) H(31) 116.68(3) 1_555 1_555 1_555 1_555 yes
H(34) N(3) H(32) H(33) 127.51(3) 1_555 1_555 1_555 1_555 yes
H(32) N(3) H(34) H(33) -124.26(3) 1_555 1_555 1_555 1_555 yes
H(33) N(3) H(34) O(3B) 115.59(9) 1_555 1_555 1_555 1_555 yes
H(34) N(3) H(33) H(31) 114.66(3) 1_555 1_555 1_555 1_555 yes
H(33) N(3) H(34) H(31) -119.07(3) 1_555 1_555 1_555 1_555 yes
H(34) N(3) H(33) H(32) -123.96(3) 1_555 1_555 1_555 1_555 yes
H(33) N(3) H(34) H(32) 124.26(3) 1_555 1_555 1_555 1_555 yes
H(42) N(4) H(41) H(43) -116.83(3) 1_555 1_555 1_555 1_555 yes
H(41) N(4) H(42) H(43) 119.13(3) 1_555 1_555 1_555 1_555 yes
H(42) N(4) H(41) H(44) 121.34(3) 1_555 1_555 1_555 1_555 yes
H(41) N(4) H(42) H(44) -115.34(3) 1_555 1_555 1_555 1_555 yes
H(43) N(4) H(41) H(42) 116.83(3) 1_555 1_555 1_555 1_555 yes
H(41) N(4) H(43) H(42) -118.25(3) 1_555 1_555 1_555 1_555 yes
H(43) N(4) H(41) H(44) -121.83(3) 1_555 1_555 1_555 1_555 yes
H(41) N(4) H(43) H(44) 116.12(3) 1_555 1_555 1_555 1_555 yes
H(44) N(4) H(41) H(42) -121.34(3) 1_555 1_555 1_555 1_555 yes
H(41) N(4) H(44) H(42) 118.28(3) 1_555 1_555 1_555 1_555 yes
H(44) N(4) H(41) H(43) 121.83(3) 1_555 1_555 1_555 1_555 yes
H(41) N(4) H(44) H(43) -119.82(3) 1_555 1_555 1_555 1_555 yes
H(43) N(4) H(42) H(41) -119.13(3) 1_555 1_555 1_555 1_555 yes
H(42) N(4) H(43) H(41) 118.25(3) 1_555 1_555 1_555 1_555 yes
H(43) N(4) H(42) H(44) 125.53(3) 1_555 1_555 1_555 1_555 yes
H(42) N(4) H(43) H(44) -125.63(3) 1_555 1_555 1_555 1_555 yes
H(44) N(4) H(42) H(41) 115.34(3) 1_555 1_555 1_555 1_555 yes
H(42) N(4) H(44) H(41) -118.28(3) 1_555 1_555 1_555 1_555 yes
H(44) N(4) H(42) H(43) -125.53(3) 1_555 1_555 1_555 1_555 yes
H(42) N(4) H(44) H(43) 121.90(3) 1_555 1_555 1_555 1_555 yes
H(44) N(4) H(43) H(41) -116.12(3) 1_555 1_555 1_555 1_555 yes
H(43) N(4) H(44) H(41) 119.82(3) 1_555 1_555 1_555 1_555 yes
H(44) N(4) H(43) H(42) 125.63(3) 1_555 1_555 1_555 1_555 yes
H(43) N(4) H(44) H(42) -121.90(3) 1_555 1_555 1_555 1_555 yes
O(5A) C(1A) C(2A) O(2A) -12.19(2) 1_555 1_555 1_555 1_555 yes
O(5A) C(1A) C(2A) H(2A) -134.91(3) 1_555 1_555 1_555 1_555 yes
O(5A) C(1A) C(2A) H(20A) 107.68(3) 1_555 1_555 1_555 1_555 yes
O(6A) C(1A) C(2A) O(2A) 169.83(3) 1_555 1_555 1_555 1_555 yes
O(6A) C(1A) C(2A) H(2A) 47.10(2) 1_555 1_555 1_555 1_555 yes
O(6A) C(1A) C(2A) H(20A) -70.30(2) 1_555 1_555 1_555 1_555 yes
O(5B) C(1B) C(2B) O(2B) -2.11(2) 1_555 1_555 1_555 1_555 yes
O(5B) C(1B) C(2B) H(2B) -120.29(3) 1_555 1_555 1_555 1_555 yes
O(5B) C(1B) C(2B) H(20B) 120.21(3) 1_555 1_555 1_555 1_555 yes
O(6B) C(1B) C(2B) O(2B) 177.68(3) 1_555 1_555 1_555 1_555 yes
O(6B) C(1B) C(2B) H(2B) 59.49(2) 1_555 1_555 1_555 1_555 yes
O(6B) C(1B) C(2B) H(20B) -60.01(2) 1_555 1_555 1_555 1_555 yes
O(6A) H(1A) O(1A) P(1A) -33.93(5) 1_545 1_555 1_555 1_555 yes
O(6B) H(1B) O(1B) P(2B) 0.46(5) 1_565 1_555 1_555 1_555 yes
N(1) H(11) H(12) H(13) -35.62(2) 1_555 1_555 1_555 1_555 yes
N(1) H(11) H(12) H(14) 39.75(2) 1_555 1_555 1_555 1_555 yes
N(1) H(11) H(13) H(12) 31.96(2) 1_555 1_555 1_555 1_555 yes
N(1) H(11) H(13) H(14) -37.45(2) 1_555 1_555 1_555 1_555 yes
N(1) H(11) H(14) H(12) -32.088(19) 1_555 1_555 1_555 1_555 yes
N(1) H(11) H(14) H(13) 33.772(19) 1_555 1_555 1_555 1_555 yes
H(13) H(11) H(12) N(1) 35.62(2) 1_555 1_555 1_555 1_555 yes
H(12) H(11) H(13) N(1) -31.96(2) 1_555 1_555 1_555 1_555 yes
H(13) H(11) H(12) H(14) 75.3672945581 1_555 1_555 1_555 1_555 yes
H(12) H(11) H(13) H(14) -69.410395609043 1_555 1_555 1_555 1_555 yes
H(14) H(11) H(12) N(1) -39.75(2) 1_555 1_555 1_555 1_555 yes
H(12) H(11) H(14) N(1) 32.088(19) 1_555 1_555 1_555 1_555 yes
H(14) H(11) H(12) H(13) -75.3672945581 1_555 1_555 1_555 1_555 yes
H(12) H(11) H(14) H(13) 65.859945654266 1_555 1_555 1_555 1_555 yes
H(14) H(11) H(13) N(1) 37.45(2) 1_555 1_555 1_555 1_555 yes
H(13) H(11) H(14) N(1) -33.772(19) 1_555 1_555 1_555 1_555 yes
H(14) H(11) H(13) H(12) 69.410395609043 1_555 1_555 1_555 1_555 yes
H(13) H(11) H(14) H(12) -65.859945654266 1_555 1_555 1_555 1_555 yes
N(1) H(12) H(13) H(11) -29.92(2) 1_555 1_555 1_555 1_555 yes
N(1) H(12) H(13) H(14) 34.95(2) 1_555 1_555 1_555 1_555 yes
N(1) H(12) H(14) H(11) 34.25(2) 1_555 1_555 1_555 1_555 yes
N(1) H(12) H(14) H(13) -36.07(2) 1_555 1_555 1_555 1_555 yes
H(11) H(12) H(13) N(1) 29.92(2) 1_555 1_555 1_555 1_555 yes
H(11) H(12) H(13) H(14) 64.865454777447 1_555 1_555 1_555 1_555 yes
H(11) H(12) H(14) N(1) -34.25(2) 1_555 1_555 1_555 1_555 yes
H(11) H(12) H(14) H(13) -70.318405958952 1_555 1_555 1_555 1_555 yes
H(14) H(12) H(13) N(1) -34.95(2) 1_555 1_555 1_555 1_555 yes
H(13) H(12) H(14) N(1) 36.07(2) 1_555 1_555 1_555 1_555 yes
H(14) H(12) H(13) H(11) -64.865454777447 1_555 1_555 1_555 1_555 yes
H(13) H(12) H(14) H(11) 70.318405958952 1_555 1_555 1_555 1_555 yes
N(1) H(13) H(14) H(11) -38.52(2) 1_555 1_555 1_555 1_555 yes
N(1) H(13) H(14) H(12) 38.50(2) 1_555 1_555 1_555 1_555 yes
H(11) H(13) H(14) N(1) 38.52(2) 1_555 1_555 1_555 1_555 yes
H(11) H(13) H(14) H(12) 77.011282033234 1_555 1_555 1_555 1_555 yes
H(12) H(13) H(14) N(1) -38.50(2) 1_555 1_555 1_555 1_555 yes
H(12) H(13) H(14) H(11) -77.011282033234 1_555 1_555 1_555 1_555 yes
O(4B) H(14) N(1) H(11) -130.7(8) 3_666 1_555 1_555 1_555 yes
O(4B) H(14) N(1) H(12) 104.3(8) 3_666 1_555 1_555 1_555 yes
O(4B) H(14) N(1) H(13) -11.8(8) 3_666 1_555 1_555 1_555 yes
O(4B) H(14) H(11) N(1) 178.84(2) 3_666 1_555 1_555 1_555 yes
O(4B) H(14) H(11) H(12) -149.068(10) 3_666 1_555 1_555 1_555 yes
O(4B) H(14) H(11) H(13) 145.072(10) 3_666 1_555 1_555 1_555 yes
O(4B) H(14) H(12) N(1) -178.45(2) 3_666 1_555 1_555 1_555 yes
O(4B) H(14) H(12) H(11) 147.301(11) 3_666 1_555 1_555 1_555 yes
O(4B) H(14) H(12) H(13) -142.381(11) 3_666 1_555 1_555 1_555 yes
O(4B) H(14) H(13) N(1) 179.66(2) 3_666 1_555 1_555 1_555 yes
O(4B) H(14) H(13) H(11) -141.820(11) 3_666 1_555 1_555 1_555 yes
O(4B) H(14) H(13) H(12) 141.169(11) 3_666 1_555 1_555 1_555 yes
N(2) H(21) H(22) H(23) -31.84(2) 1_555 1_555 1_555 1_555 yes
N(2) H(21) H(22) H(24) 34.75(2) 1_555 1_555 1_555 1_555 yes
N(2) H(21) H(23) H(22) 37.41(2) 1_555 1_555 1_555 1_555 yes
N(2) H(21) H(23) H(24) -41.50(2) 1_555 1_555 1_555 1_555 yes
N(2) H(21) H(24) H(22) -32.739(19) 1_555 1_555 1_555 1_555 yes
N(2) H(21) H(24) H(23) 33.085(19) 1_555 1_555 1_555 1_555 yes
H(23) H(21) H(22) N(2) 31.84(2) 1_555 1_555 1_555 1_555 yes
H(22) H(21) H(23) N(2) -37.41(2) 1_555 1_555 1_555 1_555 yes
H(23) H(21) H(22) H(24) 66.588540331844 1_555 1_555 1_555 1_555 yes
H(22) H(21) H(23) H(24) -78.918442445019 1_555 1_555 1_555 1_555 yes
H(24) H(21) H(22) N(2) -34.75(2) 1_555 1_555 1_555 1_555 yes
H(22) H(21) H(24) N(2) 32.739(19) 1_555 1_555 1_555 1_555 yes
H(24) H(21) H(22) H(23) -66.588540331844 1_555 1_555 1_555 1_555 yes
H(22) H(21) H(24) H(23) 65.823789737403 1_555 1_555 1_555 1_555 yes
H(24) H(21) H(23) N(2) 41.50(2) 1_555 1_555 1_555 1_555 yes
H(23) H(21) H(24) N(2) -33.085(19) 1_555 1_555 1_555 1_555 yes
H(24) H(21) H(23) H(22) 78.918442445019 1_555 1_555 1_555 1_555 yes
H(23) H(21) H(24) H(22) -65.823789737403 1_555 1_555 1_555 1_555 yes
N(2) H(22) H(23) H(21) -31.32(2) 1_555 1_555 1_555 1_555 yes
N(2) H(22) H(23) H(24) 33.31(2) 1_555 1_555 1_555 1_555 yes
N(2) H(22) H(24) H(21) 40.18(2) 1_555 1_555 1_555 1_555 yes
N(2) H(22) H(24) H(23) -39.11(2) 1_555 1_555 1_555 1_555 yes
H(21) H(22) H(23) N(2) 31.32(2) 1_555 1_555 1_555 1_555 yes
H(21) H(22) H(23) H(24) 64.63544789928 1_555 1_555 1_555 1_555 yes
H(21) H(22) H(24) N(2) -40.18(2) 1_555 1_555 1_555 1_555 yes
H(21) H(22) H(24) H(23) -79.29567075262 1_555 1_555 1_555 1_555 yes
H(24) H(22) H(23) N(2) -33.31(2) 1_555 1_555 1_555 1_555 yes
H(23) H(22) H(24) N(2) 39.11(2) 1_555 1_555 1_555 1_555 yes
H(24) H(22) H(23) H(21) -64.63544789928 1_555 1_555 1_555 1_555 yes
H(23) H(22) H(24) H(21) 79.29567075262 1_555 1_555 1_555 1_555 yes
N(2) H(23) H(24) H(21) -34.24(2) 1_555 1_555 1_555 1_555 yes
N(2) H(23) H(24) H(22) 33.02(2) 1_555 1_555 1_555 1_555 yes
H(21) H(23) H(24) N(2) 34.24(2) 1_555 1_555 1_555 1_555 yes
H(21) H(23) H(24) H(22) 67.257561090248 1_555 1_555 1_555 1_555 yes
H(22) H(23) H(24) N(2) -33.02(2) 1_555 1_555 1_555 1_555 yes
H(22) H(23) H(24) H(21) -67.257561090248 1_555 1_555 1_555 1_555 yes
N(3) H(31) H(32) H(33) 34.66(2) 1_555 1_555 1_555 1_555 yes
N(3) H(31) H(32) H(34) -40.16(2) 1_555 1_555 1_555 1_555 yes
N(3) H(31) H(33) H(32) -34.47(2) 1_555 1_555 1_555 1_555 yes
N(3) H(31) H(33) H(34) 36.00(2) 1_555 1_555 1_555 1_555 yes
N(3) H(31) H(34) O(3B) 167.04(2) 1_555 1_555 1_555 1_555 yes
N(3) H(31) H(34) H(32) 35.895(19) 1_555 1_555 1_555 1_555 yes
N(3) H(31) H(34) H(33) -32.475(19) 1_555 1_555 1_555 1_555 yes
H(33) H(31) H(32) N(3) -34.66(2) 1_555 1_555 1_555 1_555 yes
H(32) H(31) H(33) N(3) 34.47(2) 1_555 1_555 1_555 1_555 yes
H(33) H(31) H(32) H(34) -74.818081778717 1_555 1_555 1_555 1_555 yes
H(32) H(31) H(33) H(34) 70.466978280372 1_555 1_555 1_555 1_555 yes
H(32) H(31) H(34) O(3B) 131.145(11) 1_555 1_555 1_555 1_555 yes
H(34) H(31) H(32) N(3) 40.16(2) 1_555 1_555 1_555 1_555 yes
H(32) H(31) H(34) N(3) -35.895(19) 1_555 1_555 1_555 1_555 yes
H(34) H(31) H(32) H(33) 74.818081778717 1_555 1_555 1_555 1_555 yes
H(32) H(31) H(34) H(33) -68.369588352523 1_555 1_555 1_555 1_555 yes
H(33) H(31) H(34) O(3B) -160.485(11) 1_555 1_555 1_555 1_555 yes
H(34) H(31) H(33) N(3) -36.00(2) 1_555 1_555 1_555 1_555 yes
H(33) H(31) H(34) N(3) 32.475(19) 1_555 1_555 1_555 1_555 yes
H(34) H(31) H(33) H(32) -70.466978280372 1_555 1_555 1_555 1_555 yes
H(33) H(31) H(34) H(32) 68.369588352523 1_555 1_555 1_555 1_555 yes
N(3) H(32) H(33) H(31) 34.44(2) 1_555 1_555 1_555 1_555 yes
N(3) H(32) H(33) H(34) -31.24(2) 1_555 1_555 1_555 1_555 yes
N(3) H(32) H(34) O(3B) 178.07(2) 1_555 1_555 1_555 1_555 yes
N(3) H(32) H(34) H(31) -39.56(2) 1_555 1_555 1_555 1_555 yes
N(3) H(32) H(34) H(33) 31.00(2) 1_555 1_555 1_555 1_555 yes
H(31) H(32) H(33) N(3) -34.44(2) 1_555 1_555 1_555 1_555 yes
H(31) H(32) H(33) H(34) -65.681793313582 1_555 1_555 1_555 1_555 yes
H(31) H(32) H(34) O(3B) -142.364(9) 1_555 1_555 1_555 1_555 yes
H(31) H(32) H(34) N(3) 39.56(2) 1_555 1_555 1_555 1_555 yes
H(31) H(32) H(34) H(33) 70.562706245161 1_555 1_555 1_555 1_555 yes
H(33) H(32) H(34) O(3B) 147.073(9) 1_555 1_555 1_555 1_555 yes
H(34) H(32) H(33) N(3) 31.24(2) 1_555 1_555 1_555 1_555 yes
H(33) H(32) H(34) N(3) -31.00(2) 1_555 1_555 1_555 1_555 yes
H(34) H(32) H(33) H(31) 65.681793313582 1_555 1_555 1_555 1_555 yes
H(33) H(32) H(34) H(31) -70.562706245161 1_555 1_555 1_555 1_555 yes
O(5B) H(33) N(3) H(31) -174.16(7) 3_656 1_555 1_555 1_555 yes
O(5B) H(33) N(3) H(32) 64.46(5) 3_656 1_555 1_555 1_555 yes
O(5B) H(33) N(3) H(34) -59.51(5) 3_656 1_555 1_555 1_555 yes
O(5B) H(33) H(31) N(3) 175.26(3) 3_656 1_555 1_555 1_555 yes
O(5B) H(33) H(31) H(32) -150.27(2) 3_656 1_555 1_555 1_555 yes
O(5B) H(33) H(31) H(34) 139.26(2) 3_656 1_555 1_555 1_555 yes
O(5B) H(33) H(32) N(3) -159.35(2) 3_656 1_555 1_555 1_555 yes
O(5B) H(33) H(32) H(31) 166.210(11) 3_656 1_555 1_555 1_555 yes
O(5B) H(33) H(32) H(34) -128.108(11) 3_656 1_555 1_555 1_555 yes
O(5B) H(33) H(34) O(3B) -3.742(16) 3_656 1_555 1_555 1_555 yes
O(5B) H(33) H(34) N(3) 159.66(2) 3_656 1_555 1_555 1_555 yes
O(5B) H(33) H(34) H(31) -161.113(11) 3_656 1_555 1_555 1_555 yes
O(5B) H(33) H(34) H(32) 125.717(11) 3_656 1_555 1_555 1_555 yes
N(3) H(33) H(34) O(3B) -163.40(3) 1_555 1_555 1_555 1_555 yes
N(3) H(33) H(34) H(31) 39.22(2) 1_555 1_555 1_555 1_555 yes
N(3) H(33) H(34) H(32) -33.95(2) 1_555 1_555 1_555 1_555 yes
H(31) H(33) H(34) O(3B) 157.371(12) 1_555 1_555 1_555 1_555 yes
H(31) H(33) H(34) N(3) -39.22(2) 1_555 1_555 1_555 1_555 yes
H(31) H(33) H(34) H(32) -73.169793819073 1_555 1_555 1_555 1_555 yes
H(32) H(33) H(34) O(3B) -129.459(12) 1_555 1_555 1_555 1_555 yes
H(32) H(33) H(34) N(3) 33.95(2) 1_555 1_555 1_555 1_555 yes
H(32) H(33) H(34) H(31) 73.169793819073 1_555 1_555 1_555 1_555 yes
N(4) H(41) H(42) H(43) -36.59(2) 1_555 1_555 1_555 1_555 yes
N(4) H(41) H(42) H(44) 36.21(2) 1_555 1_555 1_555 1_555 yes
N(4) H(41) H(43) H(42) 37.31(2) 1_555 1_555 1_555 1_555 yes
N(4) H(41) H(43) H(44) -36.14(2) 1_555 1_555 1_555 1_555 yes
N(4) H(41) H(44) H(42) -33.86(2) 1_555 1_555 1_555 1_555 yes
N(4) H(41) H(44) H(43) 33.16(2) 1_555 1_555 1_555 1_555 yes
H(43) H(41) H(42) N(4) 36.59(2) 1_555 1_555 1_555 1_555 yes
H(42) H(41) H(43) N(4) -37.31(2) 1_555 1_555 1_555 1_555 yes
H(43) H(41) H(42) H(44) 72.799422586394 1_555 1_555 1_555 1_555 yes
H(42) H(41) H(43) H(44) -73.444346866026 1_555 1_555 1_555 1_555 yes
H(44) H(41) H(42) N(4) -36.21(2) 1_555 1_555 1_555 1_555 yes
H(42) H(41) H(44) N(4) 33.86(2) 1_555 1_555 1_555 1_555 yes
H(44) H(41) H(42) H(43) -72.799422586394 1_555 1_555 1_555 1_555 yes
H(42) H(41) H(44) H(43) 67.015831329208 1_555 1_555 1_555 1_555 yes
H(44) H(41) H(43) N(4) 36.14(2) 1_555 1_555 1_555 1_555 yes
H(43) H(41) H(44) N(4) -33.16(2) 1_555 1_555 1_555 1_555 yes
H(44) H(41) H(43) H(42) 73.444346866026 1_555 1_555 1_555 1_555 yes
H(43) H(41) H(44) H(42) -67.015831329208 1_555 1_555 1_555 1_555 yes
N(4) H(42) H(43) H(41) -35.44(2) 1_555 1_555 1_555 1_555 yes
N(4) H(42) H(43) H(44) 30.59(2) 1_555 1_555 1_555 1_555 yes
N(4) H(42) H(44) H(41) 38.74(2) 1_555 1_555 1_555 1_555 yes
N(4) H(42) H(44) H(43) -33.65(2) 1_555 1_555 1_555 1_555 yes
H(41) H(42) H(43) N(4) 35.44(2) 1_555 1_555 1_555 1_555 yes
H(41) H(42) H(43) H(44) 66.029365084078 1_555 1_555 1_555 1_555 yes
H(41) H(42) H(44) N(4) -38.74(2) 1_555 1_555 1_555 1_555 yes
H(41) H(42) H(44) H(43) -72.388496316599 1_555 1_555 1_555 1_555 yes
H(44) H(42) H(43) N(4) -30.59(2) 1_555 1_555 1_555 1_555 yes
H(43) H(42) H(44) N(4) 33.65(2) 1_555 1_555 1_555 1_555 yes
H(44) H(42) H(43) H(41) -66.029365084078 1_555 1_555 1_555 1_555 yes
H(43) H(42) H(44) H(41) 72.388496316599 1_555 1_555 1_555 1_555 yes
O(5A) H(43) N(4) H(41) -160.77(7) 3_676 1_555 1_555 1_555 yes
O(5A) H(43) N(4) H(42) -42.52(4) 3_676 1_555 1_555 1_555 yes
O(5A) H(43) N(4) H(44) 83.11(5) 3_676 1_555 1_555 1_555 yes
O(5A) H(43) H(41) N(4) 164.45(3) 3_676 1_555 1_555 1_555 yes
O(5A) H(43) H(41) H(42) 127.14(3) 3_676 1_555 1_555 1_555 yes
O(5A) H(43) H(41) H(44) -159.41(3) 3_676 1_555 1_555 1_555 yes
O(5A) H(43) H(42) N(4) 165.63(2) 3_676 1_555 1_555 1_555 yes
O(5A) H(43) H(42) H(41) -158.928(11) 3_676 1_555 1_555 1_555 yes
O(5A) H(43) H(42) H(44) 135.043(11) 3_676 1_555 1_555 1_555 yes
O(5A) H(43) H(44) N(4) -153.43(3) 3_676 1_555 1_555 1_555 yes
O(5A) H(43) H(44) H(41) 168.775(14) 3_676 1_555 1_555 1_555 yes
O(5A) H(43) H(44) H(42) -119.865(14) 3_676 1_555 1_555 1_555 yes
N(4) H(43) H(44) H(41) -37.80(2) 1_555 1_555 1_555 1_555 yes
N(4) H(43) H(44) H(42) 33.56(2) 1_555 1_555 1_555 1_555 yes
H(41) H(43) H(44) N(4) 37.80(2) 1_555 1_555 1_555 1_555 yes
H(41) H(43) H(44) H(42) 71.360349945378 1_555 1_555 1_555 1_555 yes
H(42) H(43) H(44) N(4) -33.56(2) 1_555 1_555 1_555 1_555 yes
H(42) H(43) H(44) H(41) -71.360349945378 1_555 1_555 1_555 1_555 yes
O(4A) H(44) N(4) H(41) 24.1(2) 1_655 1_555 1_555 1_555 yes
O(4A) H(44) N(4) H(42) -94.2(3) 1_655 1_555 1_555 1_555 yes
O(4A) H(44) N(4) H(43) 143.9(3) 1_655 1_555 1_555 1_555 yes
O(4A) H(44) H(41) N(4) -178.10(2) 1_655 1_555 1_555 1_555 yes
O(4A) H(44) H(41) H(42) -144.240(9) 1_655 1_555 1_555 1_555 yes
O(4A) H(44) H(41) H(43) 148.744(9) 1_655 1_555 1_555 1_555 yes
O(4A) H(44) H(42) N(4) 174.45(2) 1_655 1_555 1_555 1_555 yes
O(4A) H(44) H(42) H(41) 135.707(11) 1_655 1_555 1_555 1_555 yes
O(4A) H(44) H(42) H(43) -151.905(11) 1_655 1_555 1_555 1_555 yes
O(4A) H(44) H(43) N(4) -176.52(3) 1_655 1_555 1_555 1_555 yes
O(4A) H(44) H(43) H(41) -138.715(12) 1_655 1_555 1_555 1_555 yes
O(4A) H(44) H(43) H(42) 149.924(12) 1_655 1_555 1_555 1_555 yes

