# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_01
_audit_block_doi                 10.5517/cc1441lx
_database_code_depnum_ccdc_archive 'CCDC 1046578'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C5QO00108K 2015
_audit_update_record             
;
2015-01-31 deposited with the CCDC.
2016-04-25 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C33 H36 N O8 P S'
_chemical_formula_moiety         'C33 H36 N O8 P S'
_chemical_formula_weight         637.68
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.3564(13)
_cell_length_b                   12.0563(15)
_cell_length_c                   14.1956(18)
_cell_angle_alpha                69.770(5)
_cell_angle_beta                 82.139(6)
_cell_angle_gamma                68.496(5)
_cell_volume                     1547.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15025
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.60
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672.00
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_T_max  0.939

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.827
_diffrn_reflns_number            16565
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.045
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7101
_reflns_number_gt                6035
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1641
_refine_ls_wR_factor_gt          0.1554
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7101
_refine_ls_number_parameters     398
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0641P)²+2.5807P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.37
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0043(16)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.31407(6) 0.02616(6) 0.74572(5) 0.02750(17) Uani 1 2 d . . .
P1 P 0.19191(7) 0.27261(7) 0.97631(5) 0.03033(19) Uani 1 2 d . . .
O1 O 0.35037(17) 0.34643(16) 0.65777(12) 0.0236(4) Uani 1 2 d . . .
O2 O 0.12368(17) 0.36075(16) 0.87161(12) 0.0237(4) Uani 1 2 d . . .
O3 O 0.38370(18) 0.3546(2) 0.80776(14) 0.0324(4) Uani 1 2 d . . .
O4 O 0.2401(2) 0.0612(2) 0.65588(17) 0.0398(5) Uani 1 2 d . . .
O6 O 0.3231(2) -0.08883(18) 0.82466(18) 0.0451(5) Uani 1 2 d . . .
O7 O 0.2859(3) 0.1472(2) 0.97954(15) 0.0438(5) Uani 1 2 d . . .
O10 O 0.0627(3) 0.2728(5) 1.04384(18) 0.1198(19) Uani 1 2 d . . .
O30 O 0.2501(2) 0.3519(2) 1.01312(18) 0.0502(6) Uani 1 2 d . . .
N37 N 0.2481(2) 0.13880(18) 0.79327(15) 0.0235(4) Uani 1 2 d . . .
C1 C 0.4865(3) 0.0202(2) 0.71310(19) 0.0250(5) Uani 1 2 d . . .
C2 C 0.0666(2) 0.4945(2) 0.70444(17) 0.0204(4) Uani 1 2 d . . .
C4 C 0.1580(2) 0.3644(2) 0.76990(16) 0.0197(4) Uani 1 2 d . . .
C5 C 0.4915(2) 0.3430(2) 0.62913(18) 0.0234(5) Uani 1 2 d . . .
C6 C -0.0088(2) 0.2444(2) 0.78700(17) 0.0216(5) Uani 1 2 d . . .
C7 C 0.3113(2) 0.3540(2) 0.74952(17) 0.0212(4) Uani 1 2 d . . .
C8 C 0.0740(2) 0.5284(2) 0.60013(17) 0.0228(5) Uani 1 2 d . . .
C9 C 0.5198(2) 0.3382(2) 0.52402(18) 0.0226(5) Uani 1 2 d . . .
C11 C -0.0087(3) 0.6450(2) 0.54133(19) 0.0266(5) Uani 1 2 d . . .
C12 C -0.0201(3) 0.1377(3) 0.8613(2) 0.0338(6) Uani 1 2 d . . .
C13 C 0.4242(3) 0.3339(3) 0.46718(19) 0.0288(5) Uani 1 2 d . . .
C14 C 0.6518(3) 0.3330(2) 0.4843(2) 0.0283(5) Uani 1 2 d . . .
C15 C 0.7571(3) 0.0160(2) 0.6608(2) 0.0343(6) Uani 1 2 d . . .
C16 C -0.1017(3) 0.7299(2) 0.5854(2) 0.0314(6) Uani 1 2 d . . .
C17 C 0.5761(3) -0.0004(3) 0.7868(2) 0.0304(5) Uani 1 2 d . . .
C18 C -0.1309(3) 0.3421(2) 0.7465(2) 0.0289(5) Uani 1 2 d . . .
C19 C 0.5317(3) 0.0357(2) 0.61422(19) 0.0297(5) Uani 1 2 d . . .
C20 C 0.6887(3) 0.3195(3) 0.3902(2) 0.0339(6) Uani 1 2 d . . .
C21 C -0.1099(3) 0.6966(3) 0.6890(2) 0.0336(6) Uani 1 2 d . . .
C22 C 0.4615(3) 0.3207(3) 0.3729(2) 0.0383(6) Uani 1 2 d . . .
C23 C -0.1494(3) 0.1300(3) 0.8974(2) 0.0449(8) Uani 1 2 d . . .
C24 C 0.6669(3) 0.0331(2) 0.5890(2) 0.0337(6) Uani 1 2 d . . .
C25 C 0.7104(3) -0.0026(3) 0.7601(2) 0.0346(6) Uani 1 2 d . . .
C26 C -0.2689(3) 0.2284(3) 0.8598(2) 0.0417(7) Uani 1 2 d . . .
C27 C -0.2597(3) 0.3343(3) 0.7842(2) 0.0354(6) Uani 1 2 d . . .
C28 C 0.9023(3) 0.0179(3) 0.6331(3) 0.0510(8) Uani 1 2 d . . .
C29 C 0.5939(3) 0.3125(3) 0.3346(2) 0.0404(7) Uani 1 2 d . . .
C31 C 0.3913(4) 0.3273(4) 1.0281(3) 0.0556(9) Uani 1 2 d . . .
C32 C -0.1548(4) 0.3001(4) 1.1235(3) 0.0495(8) Uani 1 2 d . . .
C33 C 0.4047(5) 0.3725(7) 1.1063(4) 0.100(2) Uani 1 2 d . . .
C34 C -0.0602(4) 0.3053(9) 1.0394(3) 0.145(4) Uani 1 2 d . . .
C35 C -0.0259(3) 0.5802(2) 0.74851(19) 0.0267(5) Uani 1 2 d . . .
C38 C 0.1338(2) 0.2543(2) 0.74929(17) 0.0197(4) Uani 1 2 d . . .
H5A H 0.55775 0.26801 0.67563 0.0281 Uiso 1 2 calc R . .
H5B H 0.50377 0.41893 0.63316 0.0281 Uiso 1 2 calc R . .
H8 H 0.13659 0.47062 0.56906 0.0274 Uiso 1 2 calc R . .
H11 H -0.0018 0.66718 0.47024 0.0319 Uiso 1 2 calc R . .
H12 H 0.06155 0.06887 0.88804 0.0405 Uiso 1 2 calc R . .
H13 H 0.33297 0.34002 0.49274 0.0346 Uiso 1 2 calc R . .
H14 H 0.7169 0.33872 0.52195 0.0340 Uiso 1 2 calc R . .
H16 H -0.15891 0.80999 0.54503 0.0377 Uiso 1 2 calc R . .
H17 H 0.54543 -0.01282 0.85463 0.0364 Uiso 1 2 calc R . .
H18 H -0.12587 0.41417 0.69287 0.0347 Uiso 1 2 calc R . .
H19 H 0.47084 0.04795 0.56433 0.0356 Uiso 1 2 calc R . .
H20 H 0.7792 0.31515 0.36392 0.0407 Uiso 1 2 calc R . .
H21 H -0.17385 0.75397 0.71972 0.0403 Uiso 1 2 calc R . .
H22 H 0.39577 0.31721 0.33435 0.0459 Uiso 1 2 calc R . .
H23 H -0.15519 0.05619 0.94846 0.0538 Uiso 1 2 calc R . .
H24 H 0.69825 0.04312 0.52149 0.0404 Uiso 1 2 calc R . .
H25 H 0.77191 -0.01698 0.81039 0.0415 Uiso 1 2 calc R . .
H26 H -0.357 0.22349 0.88561 0.0500 Uiso 1 2 calc R . .
H27 H -0.34194 0.4025 0.75779 0.0425 Uiso 1 2 calc R . .
H28A H 0.90592 0.06664 0.56201 0.0612 Uiso 1 2 calc R . .
H28B H 0.96711 -0.06848 0.64488 0.0612 Uiso 1 2 calc R . .
H28C H 0.92837 0.05671 0.67436 0.0612 Uiso 1 2 calc R . .
H29 H 0.61955 0.30203 0.27055 0.0484 Uiso 1 2 calc R . .
H31A H 0.43236 0.36937 0.96497 0.0667 Uiso 1 2 calc R . .
H31B H 0.44259 0.23563 1.04658 0.0667 Uiso 1 2 calc R . .
H32A H -0.10242 0.2621 1.186 0.0594 Uiso 1 2 calc R . .
H32B H -0.20955 0.2492 1.12263 0.0594 Uiso 1 2 calc R . .
H32C H -0.21713 0.38552 1.1192 0.0594 Uiso 1 2 calc R . .
H33A H 0.33872 0.45828 1.0951 0.1204 Uiso 1 2 calc R . .
H33B H 0.49941 0.37248 1.10567 0.1204 Uiso 1 2 calc R . .
H33C H 0.38503 0.31741 1.17144 0.1204 Uiso 1 2 calc R . .
H34A H -0.07814 0.25681 1.00201 0.1744 Uiso 1 2 calc R . .
H34B H -0.09089 0.39422 0.99554 0.1744 Uiso 1 2 calc R . .
H35 H -0.03153 0.55908 0.81956 0.0321 Uiso 1 2 calc R . .
H37 H 0.28335 0.12998 0.8495 0.0282 Uiso 1 2 calc R . .
H38 H 0.13791 0.27172 0.67498 0.0237 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Auto 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r15'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r15'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 O4 1.432(3) yes . .
S1 O6 1.430(2) yes . .
S1 N37 1.611(2) yes . .
S1 C1 1.764(3) yes . .
P1 O2 1.5755(16) yes . .
P1 O7 1.456(2) yes . .
P1 O10 1.535(3) yes . .
P1 O30 1.550(3) yes . .
O1 C5 1.452(3) yes . .
O1 C7 1.334(3) yes . .
O2 C4 1.428(3) yes . .
O3 C7 1.193(4) yes . .
O10 C34 1.190(5) yes . .
O30 C31 1.413(5) yes . .
N37 C38 1.457(2) yes . .
C1 C17 1.390(4) yes . .
C1 C19 1.388(4) yes . .
C2 C4 1.538(3) yes . .
C2 C8 1.392(3) yes . .
C2 C35 1.391(4) yes . .
C4 C7 1.540(3) yes . .
C4 C38 1.562(4) yes . .
C5 C9 1.498(4) yes . .
C6 C12 1.386(4) yes . .
C6 C18 1.398(3) yes . .
C6 C38 1.533(4) yes . .
C8 C11 1.382(3) yes . .
C9 C13 1.386(4) yes . .
C9 C14 1.393(4) yes . .
C11 C16 1.387(4) yes . .
C12 C23 1.391(4) yes . .
C13 C22 1.388(4) yes . .
C14 C20 1.386(4) yes . .
C15 C24 1.388(5) yes . .
C15 C25 1.396(4) yes . .
C15 C28 1.508(5) yes . .
C16 C21 1.383(4) yes . .
C17 C25 1.384(4) yes . .
C18 C27 1.392(4) yes . .
C19 C24 1.388(4) yes . .
C20 C29 1.383(5) yes . .
C21 C35 1.388(3) yes . .
C22 C29 1.386(4) yes . .
C23 C26 1.375(4) yes . .
C26 C27 1.380(4) yes . .
C31 C33 1.436(10) yes . .
C32 C34 1.437(5) yes . .
N37 H37 0.880 no . .
C5 H5A 0.990 no . .
C5 H5B 0.990 no . .
C8 H8 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C29 H29 0.950 no . .
C31 H31A 0.990 no . .
C31 H31B 0.990 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C33 H33C 0.980 no . .
C34 H34A 0.990 no . .
C34 H34B 0.990 no . .
C35 H35 0.950 no . .
C38 H38 1.000 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O4 S1 O6 120.54(16) yes . . .
O4 S1 N37 107.76(12) yes . . .
O4 S1 C1 108.73(13) yes . . .
O6 S1 N37 107.42(13) yes . . .
O6 S1 C1 106.12(11) yes . . .
N37 S1 C1 105.29(14) yes . . .
O2 P1 O7 115.85(12) yes . . .
O2 P1 O10 101.17(11) yes . . .
O2 P1 O30 105.97(12) yes . . .
O7 P1 O10 113.8(2) yes . . .
O7 P1 O30 116.63(14) yes . . .
O10 P1 O30 101.4(2) yes . . .
C5 O1 C7 115.0(2) yes . . .
P1 O2 C4 134.69(13) yes . . .
P1 O10 C34 141.2(3) yes . . .
P1 O30 C31 126.3(3) yes . . .
S1 N37 C38 124.29(19) yes . . .
S1 C1 C17 119.7(2) yes . . .
S1 C1 C19 119.8(2) yes . . .
C17 C1 C19 120.6(3) yes . . .
C4 C2 C8 120.7(2) yes . . .
C4 C2 C35 120.5(2) yes . . .
C8 C2 C35 118.77(18) yes . . .
O2 C4 C2 106.05(18) yes . . .
O2 C4 C7 109.0(2) yes . . .
O2 C4 C38 110.79(19) yes . . .
C2 C4 C7 108.57(19) yes . . .
C2 C4 C38 112.5(2) yes . . .
C7 C4 C38 109.80(19) yes . . .
O1 C5 C9 109.2(2) yes . . .
C12 C6 C18 118.2(2) yes . . .
C12 C6 C38 120.86(19) yes . . .
C18 C6 C38 120.9(2) yes . . .
O1 C7 O3 125.1(2) yes . . .
O1 C7 C4 110.7(2) yes . . .
O3 C7 C4 124.2(2) yes . . .
C2 C8 C11 120.7(2) yes . . .
C5 C9 C13 123.5(2) yes . . .
C5 C9 C14 117.1(3) yes . . .
C13 C9 C14 119.4(3) yes . . .
C8 C11 C16 120.4(2) yes . . .
C6 C12 C23 120.8(2) yes . . .
C9 C13 C22 120.0(3) yes . . .
C9 C14 C20 120.4(3) yes . . .
C24 C15 C25 118.5(3) yes . . .
C24 C15 C28 121.4(3) yes . . .
C25 C15 C28 120.2(3) yes . . .
C11 C16 C21 119.1(2) yes . . .
C1 C17 C25 119.3(3) yes . . .
C6 C18 C27 120.4(2) yes . . .
C1 C19 C24 119.3(3) yes . . .
C14 C20 C29 120.1(3) yes . . .
C16 C21 C35 120.8(3) yes . . .
C13 C22 C29 120.4(3) yes . . .
C12 C23 C26 120.6(3) yes . . .
C15 C24 C19 121.2(3) yes . . .
C15 C25 C17 121.2(3) yes . . .
C23 C26 C27 119.3(3) yes . . .
C18 C27 C26 120.5(2) yes . . .
C20 C29 C22 119.7(3) yes . . .
O30 C31 C33 110.4(3) yes . . .
O10 C34 C32 125.8(4) yes . . .
C2 C35 C21 120.2(2) yes . . .
N37 C38 C4 108.1(2) yes . . .
N37 C38 C6 112.85(18) yes . . .
C4 C38 C6 112.28(19) yes . . .
S1 N37 H37 117.859 no . . .
C38 N37 H37 117.853 no . . .
O1 C5 H5A 109.837 no . . .
O1 C5 H5B 109.831 no . . .
C9 C5 H5A 109.837 no . . .
C9 C5 H5B 109.840 no . . .
H5A C5 H5B 108.266 no . . .
C2 C8 H8 119.635 no . . .
C11 C8 H8 119.644 no . . .
C8 C11 H11 119.787 no . . .
C16 C11 H11 119.800 no . . .
C6 C12 H12 119.582 no . . .
C23 C12 H12 119.576 no . . .
C9 C13 H13 119.986 no . . .
C22 C13 H13 119.971 no . . .
C9 C14 H14 119.820 no . . .
C20 C14 H14 119.817 no . . .
C11 C16 H16 120.453 no . . .
C21 C16 H16 120.448 no . . .
C1 C17 H17 120.367 no . . .
C25 C17 H17 120.378 no . . .
C6 C18 H18 119.785 no . . .
C27 C18 H18 119.785 no . . .
C1 C19 H19 120.355 no . . .
C24 C19 H19 120.346 no . . .
C14 C20 H20 119.947 no . . .
C29 C20 H20 119.952 no . . .
C16 C21 H21 119.586 no . . .
C35 C21 H21 119.589 no . . .
C13 C22 H22 119.789 no . . .
C29 C22 H22 119.784 no . . .
C12 C23 H23 119.705 no . . .
C26 C23 H23 119.698 no . . .
C15 C24 H24 119.408 no . . .
C19 C24 H24 119.420 no . . .
C15 C25 H25 119.401 no . . .
C17 C25 H25 119.391 no . . .
C23 C26 H26 120.334 no . . .
C27 C26 H26 120.334 no . . .
C18 C27 H27 119.750 no . . .
C26 C27 H27 119.738 no . . .
C15 C28 H28A 109.474 no . . .
C15 C28 H28B 109.469 no . . .
C15 C28 H28C 109.470 no . . .
H28A C28 H28B 109.475 no . . .
H28A C28 H28C 109.468 no . . .
H28B C28 H28C 109.471 no . . .
C20 C29 H29 120.168 no . . .
C22 C29 H29 120.169 no . . .
O30 C31 H31A 109.578 no . . .
O30 C31 H31B 109.579 no . . .
C33 C31 H31A 109.571 no . . .
C33 C31 H31B 109.586 no . . .
H31A C31 H31B 108.111 no . . .
C34 C32 H32A 109.464 no . . .
C34 C32 H32B 109.477 no . . .
C34 C32 H32C 109.466 no . . .
H32A C32 H32B 109.473 no . . .
H32A C32 H32C 109.474 no . . .
H32B C32 H32C 109.473 no . . .
C31 C33 H33A 109.475 no . . .
C31 C33 H33B 109.472 no . . .
C31 C33 H33C 109.469 no . . .
H33A C33 H33B 109.471 no . . .
H33A C33 H33C 109.471 no . . .
H33B C33 H33C 109.468 no . . .
O10 C34 H34A 105.865 no . . .
O10 C34 H34B 105.870 no . . .
C32 C34 H34A 105.861 no . . .
C32 C34 H34B 105.867 no . . .
H34A C34 H34B 106.221 no . . .
C2 C35 H35 119.923 no . . .
C21 C35 H35 119.916 no . . .
N37 C38 H38 107.792 no . . .
C4 C38 H38 107.795 no . . .
C6 C38 H38 107.803 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O4 S1 N37 C38 -0.3(2) no . . . .
O4 S1 C1 C17 174.06(17) no . . . .
O4 S1 C1 C19 -6.2(2) no . . . .
O6 S1 N37 C38 -131.63(17) no . . . .
O6 S1 C1 C17 -54.9(2) no . . . .
O6 S1 C1 C19 124.86(19) no . . . .
N37 S1 C1 C17 58.82(19) no . . . .
N37 S1 C1 C19 -121.42(18) no . . . .
C1 S1 N37 C38 115.57(17) no . . . .
O7 P1 O2 C4 -21.8(3) no . . . .
O2 P1 O10 C34 9.8(7) no . . . .
O10 P1 O2 C4 -145.3(3) no . . . .
O2 P1 O30 C31 -115.50(17) no . . . .
O30 P1 O2 C4 109.3(2) no . . . .
O7 P1 O10 C34 -115.1(6) no . . . .
O7 P1 O30 C31 15.1(2) no . . . .
O10 P1 O30 C31 139.2(2) no . . . .
O30 P1 O10 C34 118.8(7) no . . . .
C5 O1 C7 O3 -2.1(3) no . . . .
C5 O1 C7 C4 176.87(15) no . . . .
C7 O1 C5 C9 -178.47(16) no . . . .
P1 O2 C4 C2 -165.91(18) no . . . .
P1 O2 C4 C7 -49.2(3) no . . . .
P1 O2 C4 C38 71.7(3) no . . . .
P1 O10 C34 C32 -173.5(5) no . . . .
P1 O30 C31 C33 -150.2(2) no . . . .
S1 N37 C38 C4 -145.21(16) no . . . .
S1 N37 C38 C6 90.0(2) no . . . .
S1 C1 C17 C25 -178.82(17) no . . . .
S1 C1 C19 C24 178.88(16) no . . . .
C17 C1 C19 C24 -1.4(4) no . . . .
C19 C1 C17 C25 1.4(4) no . . . .
C4 C2 C8 C11 179.6(2) no . . . .
C8 C2 C4 O2 -179.5(2) no . . . .
C8 C2 C4 C7 63.5(3) no . . . .
C8 C2 C4 C38 -58.3(3) no . . . .
C4 C2 C35 C21 -178.8(2) no . . . .
C35 C2 C4 O2 -0.1(4) no . . . .
C35 C2 C4 C7 -117.1(3) no . . . .
C35 C2 C4 C38 121.2(3) no . . . .
C8 C2 C35 C21 0.7(4) no . . . .
C35 C2 C8 C11 0.2(4) no . . . .
O2 C4 C7 O1 174.82(16) no . . . .
O2 C4 C7 O3 -6.2(3) no . . . .
O2 C4 C38 N37 -76.48(19) no . . . .
O2 C4 C38 C6 48.7(2) no . . . .
C2 C4 C7 O1 -70.1(3) no . . . .
C2 C4 C7 O3 108.9(2) no . . . .
C2 C4 C38 N37 165.00(16) no . . . .
C2 C4 C38 C6 -69.9(2) no . . . .
C7 C4 C38 N37 44.0(2) no . . . .
C7 C4 C38 C6 169.10(14) no . . . .
C38 C4 C7 O1 53.3(2) no . . . .
C38 C4 C7 O3 -127.8(2) no . . . .
O1 C5 C9 C13 -1.8(3) no . . . .
O1 C5 C9 C14 -179.30(16) no . . . .
C12 C6 C18 C27 3.5(5) no . . . .
C18 C6 C12 C23 -2.5(5) no . . . .
C12 C6 C38 N37 4.9(4) no . . . .
C12 C6 C38 C4 -117.6(3) no . . . .
C38 C6 C12 C23 178.3(2) no . . . .
C18 C6 C38 N37 -174.3(3) no . . . .
C18 C6 C38 C4 63.2(3) no . . . .
C38 C6 C18 C27 -177.2(2) no . . . .
C2 C8 C11 C16 -0.7(4) no . . . .
C5 C9 C13 C22 -175.50(19) no . . . .
C5 C9 C14 C20 175.52(19) no . . . .
C13 C9 C14 C20 -2.1(3) no . . . .
C14 C9 C13 C22 2.0(3) no . . . .
C8 C11 C16 C21 0.4(5) no . . . .
C6 C12 C23 C26 0.1(6) no . . . .
C9 C13 C22 C29 -0.4(4) no . . . .
C9 C14 C20 C29 0.7(4) no . . . .
C24 C15 C25 C17 -2.0(4) no . . . .
C25 C15 C24 C19 2.0(4) no . . . .
C28 C15 C24 C19 -177.7(2) no . . . .
C28 C15 C25 C17 177.8(3) no . . . .
C11 C16 C21 C35 0.5(5) no . . . .
C1 C17 C25 C15 0.3(4) no . . . .
C6 C18 C27 C26 -2.2(5) no . . . .
C1 C19 C24 C15 -0.4(4) no . . . .
C14 C20 C29 C22 0.9(4) no . . . .
C16 C21 C35 C2 -1.0(5) no . . . .
C13 C22 C29 C20 -1.0(4) no . . . .
C12 C23 C26 C27 1.3(6) no . . . .
C23 C26 C27 C18 -0.2(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C6 3.539(2) no . .
P1 O3 3.025(2) no . .
P1 N37 3.390(3) no . .
P1 C7 3.236(2) no . .
P1 C38 3.452(3) no . .
O1 O2 3.588(2) no . .
O1 N37 3.024(3) no . .
O1 C1 3.489(3) no . .
O1 C2 2.950(3) no . .
O1 C8 2.910(3) no . .
O1 C13 2.749(3) no . .
O1 C38 2.825(3) no . .
O2 O3 2.704(3) no . .
O2 N37 3.032(3) no . .
O2 C6 2.884(4) no . .
O2 C12 3.569(4) no . .
O2 C18 3.485(4) no . .
O2 C34 2.887(5) no . .
O2 C35 2.644(3) no . .
O3 O7 3.192(3) no . .
O3 O30 3.046(3) no . .
O3 N37 3.451(4) no . .
O3 C2 3.365(3) no . .
O3 C5 2.656(3) no . .
O3 C31 3.039(5) no . .
O3 C38 3.524(4) no . .
O4 C6 3.514(3) no . .
O4 C19 2.920(4) no . .
O4 C38 2.873(4) no . .
O6 C17 3.091(4) no . .
O7 N37 2.767(3) no . .
O7 C4 3.258(3) no . .
O7 C7 3.400(3) no . .
O7 C31 3.060(6) no . .
O7 C34 3.532(5) no . .
O7 C38 3.439(3) no . .
O30 C34 3.410(7) no . .
N37 C7 2.750(4) no . .
N37 C12 2.816(4) no . .
N37 C17 3.195(3) no . .
C1 C15 2.787(4) no . .
C2 C6 3.179(4) no . .
C2 C16 2.795(3) no . .
C2 C18 3.095(4) no . .
C4 C18 3.171(4) no . .
C6 C26 2.801(4) no . .
C7 C8 3.084(3) no . .
C7 C35 3.555(3) no . .
C8 C18 3.595(4) no . .
C8 C21 2.758(4) no . .
C8 C38 3.131(3) no . .
C9 C19 3.382(4) no . .
C9 C24 3.260(3) no . .
C9 C29 2.784(4) no . .
C11 C35 2.768(4) no . .
C12 C27 2.759(3) no . .
C13 C19 3.321(3) no . .
C13 C20 2.774(4) no . .
C13 C24 3.554(3) no . .
C14 C22 2.764(5) no . .
C14 C24 3.353(4) no . .
C17 C24 2.775(4) no . .
C18 C23 2.761(4) no . .
C18 C35 3.433(5) no . .
C19 C25 2.773(5) no . .
O3 C26 3.426(3) no . 1_655
O3 C27 3.587(4) no . 1_655
O4 C16 3.586(3) no . 2_566
O6 C31 3.561(4) no . 2_657
O6 C32 3.417(5) no . 2_557
O6 C33 3.460(6) no . 2_657
O7 C17 3.400(3) no . 2_657
O7 C25 3.498(3) no . 2_657
C5 C14 3.480(3) no . 2_666
C5 C27 3.562(5) no . 1_655
C9 C9 3.595(4) no . 2_666
C14 C5 3.480(3) no . 2_666
C15 C21 3.477(4) no . 1_645
C16 O4 3.586(3) no . 2_566
C16 C24 3.575(4) no . 1_465
C17 O7 3.400(3) no . 2_657
C21 C15 3.477(4) no . 1_465
C24 C16 3.575(4) no . 1_645
C25 O7 3.498(3) no . 2_657
C26 O3 3.426(3) no . 1_455
C27 O3 3.587(4) no . 1_455
C27 C5 3.562(5) no . 1_455
C31 O6 3.561(4) no . 2_657
C32 O6 3.417(5) no . 2_557
C33 O6 3.460(6) no . 2_657
S1 H12 3.0778 no . .
S1 H17 2.8350 no . .
S1 H19 2.8349 no . .
S1 H38 2.7544 no . .
P1 H31A 3.0786 no . .
P1 H31B 2.7361 no . .
P1 H34A 2.8381 no . .
P1 H34B 2.7770 no . .
P1 H35 3.5311 no . .
P1 H37 2.7523 no . .
O1 H8 2.3995 no . .
O1 H13 2.4037 no . .
O1 H37 3.2556 no . .
O1 H38 2.6203 no . .
O2 H34A 2.9365 no . .
O2 H34B 2.6382 no . .
O2 H35 2.2655 no . .
O2 H37 2.7682 no . .
O2 H38 3.2876 no . .
O3 H5A 2.6279 no . .
O3 H5B 2.6126 no . .
O3 H31A 2.4321 no . .
O3 H31B 3.2379 no . .
O3 H37 3.0900 no . .
O4 H12 3.5647 no . .
O4 H19 2.5379 no . .
O4 H37 3.2605 no . .
O4 H38 2.4630 no . .
O6 H12 2.9159 no . .
O6 H17 2.8994 no . .
O6 H37 2.6571 no . .
O7 H12 3.3558 no . .
O7 H17 3.3693 no . .
O7 H31A 3.4678 no . .
O7 H31B 2.6583 no . .
O7 H34A 3.5174 no . .
O7 H37 1.9325 no . .
O10 H32A 2.4602 no . .
O10 H32B 2.9647 no . .
O10 H32C 2.9431 no . .
O30 H33A 2.4559 no . .
O30 H33B 3.1749 no . .
O30 H33C 2.6391 no . .
O30 H34B 3.4092 no . .
N37 H12 2.4395 no . .
N37 H17 3.0148 no . .
C1 H5A 3.1877 no . .
C1 H24 3.2524 no . .
C1 H25 3.2501 no . .
C1 H37 2.9226 no . .
C2 H11 3.2659 no . .
C2 H18 2.5602 no . .
C2 H21 3.2628 no . .
C2 H38 2.6781 no . .
C4 H8 2.6940 no . .
C4 H18 3.0545 no . .
C4 H35 2.6923 no . .
C4 H37 2.5398 no . .
C5 H8 3.5229 no . .
C5 H13 2.7219 no . .
C5 H14 2.5999 no . .
C6 H23 3.2676 no . .
C6 H27 3.2762 no . .
C6 H34A 3.0808 no . .
C6 H37 2.9446 no . .
C7 H5A 2.6019 no . .
C7 H5B 2.5817 no . .
C7 H8 2.9537 no . .
C7 H31A 3.5460 no . .
C7 H37 2.6833 no . .
C7 H38 2.8066 no . .
C8 H13 3.3887 no . .
C8 H16 3.2610 no . .
C8 H18 2.8291 no . .
C8 H35 3.2565 no . .
C8 H38 2.7492 no . .
C9 H19 3.5586 no . .
C9 H20 3.2678 no . .
C9 H22 3.2585 no . .
C9 H24 3.3646 no . .
C11 H18 3.3865 no . .
C11 H21 3.2454 no . .
C12 H18 3.2493 no . .
C12 H26 3.2613 no . .
C12 H34A 2.7264 no . .
C12 H37 3.0925 no . .
C12 H38 3.1757 no . .
C13 H5A 3.1607 no . .
C13 H5B 3.1788 no . .
C13 H8 3.2480 no . .
C13 H14 3.2566 no . .
C13 H19 3.1133 no . .
C13 H24 3.5179 no . .
C13 H29 3.2650 no . .
C14 H5A 2.7023 no . .
C14 H5B 2.7114 no . .
C14 H13 3.2587 no . .
C14 H24 3.2070 no . .
C14 H28A 3.2562 no . .
C14 H29 3.2576 no . .
C15 H5A 3.0433 no . .
C15 H14 3.5951 no . .
C15 H17 3.2785 no . .
C15 H19 3.2748 no . .
C16 H8 3.2567 no . .
C16 H35 3.2629 no . .
C17 H5A 3.0159 no . .
C17 H19 3.2714 no . .
C17 H37 3.0315 no . .
C18 H12 3.2502 no . .
C18 H26 3.2657 no . .
C18 H34A 3.4733 no . .
C18 H38 2.7551 no . .
C19 H5A 3.3140 no . .
C19 H13 3.4249 no . .
C19 H17 3.2711 no . .
C20 H22 3.2511 no . .
C20 H24 3.1782 no . .
C20 H28A 3.4106 no . .
C21 H11 3.2461 no . .
C21 H18 3.4498 no . .
C22 H19 3.4443 no . .
C22 H20 3.2527 no . .
C22 H24 3.4896 no . .
C23 H27 3.2359 no . .
C23 H34A 2.7895 no . .
C24 H5A 3.2392 no . .
C24 H25 3.2502 no . .
C24 H28A 2.6086 no . .
C24 H28B 3.0009 no . .
C24 H28C 3.2530 no . .
C25 H5A 2.9344 no . .
C25 H24 3.2513 no . .
C25 H28A 3.2808 no . .
C25 H28B 2.9218 no . .
C25 H28C 2.6301 no . .
C26 H12 3.2543 no . .
C26 H18 3.2604 no . .
C26 H34A 3.1878 no . .
C27 H23 3.2364 no . .
C27 H34A 3.5028 no . .
C28 H14 3.5073 no . .
C28 H24 2.6797 no . .
C28 H25 2.6629 no . .
C29 H13 3.2635 no . .
C29 H14 3.2551 no . .
C29 H24 3.3170 no . .
C35 H8 3.2545 no . .
C35 H16 3.2669 no . .
C35 H18 2.9227 no . .
C35 H34B 3.5780 no . .
C38 H8 2.9609 no . .
C38 H12 2.6866 no . .
C38 H18 2.7039 no . .
H5A H13 3.3950 no . .
H5A H14 2.6388 no . .
H5A H17 3.4949 no . .
H5A H25 3.3782 no . .
H5B H13 3.3937 no . .
H5B H14 2.6148 no . .
H8 H11 2.3235 no . .
H8 H13 2.4533 no . .
H8 H18 3.1879 no . .
H8 H38 2.3451 no . .
H11 H16 2.3403 no . .
H12 H23 2.3306 no . .
H12 H34A 3.0555 no . .
H12 H37 2.5955 no . .
H12 H38 3.3767 no . .
H13 H19 3.1156 no . .
H13 H22 2.3347 no . .
H13 H38 3.1254 no . .
H14 H20 2.3324 no . .
H14 H28A 3.0368 no . .
H14 H28C 3.4332 no . .
H16 H21 2.3330 no . .
H17 H25 2.3304 no . .
H17 H37 2.6226 no . .
H18 H27 2.3353 no . .
H18 H35 3.3386 no . .
H18 H38 2.6738 no . .
H19 H24 2.3350 no . .
H20 H24 3.5905 no . .
H20 H28A 3.3025 no . .
H20 H29 2.3349 no . .
H21 H35 2.3305 no . .
H22 H29 2.3355 no . .
H23 H26 2.3254 no . .
H23 H34A 3.1492 no . .
H24 H28A 2.4362 no . .
H24 H28B 3.0966 no . .
H24 H28C 3.5161 no . .
H25 H28A 3.5501 no . .
H25 H28B 2.9634 no . .
H25 H28C 2.4813 no . .
H26 H27 2.3314 no . .
H31A H33A 2.3705 no . .
H31A H33B 2.2188 no . .
H31A H33C 2.7903 no . .
H31B H33A 2.7922 no . .
H31B H33B 2.3614 no . .
H31B H33C 2.2266 no . .
H32A H34A 2.6101 no . .
H32A H34B 2.6333 no . .
H32B H34A 2.0342 no . .
H32B H34B 2.5708 no . .
H32C H34A 2.5962 no . .
H32C H34B 2.0365 no . .
H34B H35 2.7588 no . .
H37 H38 2.7445 no . .
P1 H25 3.4376 no . 2_657
O2 H32C 3.5767 no . 2_567
O3 H26 2.7245 no . 1_655
O3 H27 3.0462 no . 1_655
O3 H32C 3.4154 no . 2_567
O4 H11 3.3541 no . 2_566
O4 H16 2.8086 no . 2_566
O4 H24 3.0803 no . 2_656
O4 H28C 3.2214 no . 1_455
O6 H23 3.5206 no . 2_557
O6 H29 3.1385 no . 2_656
O6 H31B 2.8616 no . 2_657
O6 H32B 2.4713 no . 2_557
O6 H33B 3.0986 no . 2_657
O6 H33C 3.2507 no . 2_657
O7 H17 2.7623 no . 2_657
O7 H23 3.0354 no . 2_557
O7 H25 2.9461 no . 2_657
O10 H21 3.5677 no . 2_567
O10 H25 3.0677 no . 2_657
O10 H35 3.1684 no . 2_567
O30 H32C 2.9899 no . 2_567
O30 H34B 2.8634 no . 2_567
O30 H35 3.2293 no . 2_567
C2 H20 3.0790 no . 2_666
C5 H27 3.0819 no . 1_655
C6 H11 3.4303 no . 2_566
C6 H28C 3.4596 no . 1_455
C7 H20 3.5518 no . 2_666
C8 H8 3.4523 no . 2_566
C8 H11 3.2001 no . 2_566
C8 H14 3.1396 no . 2_666
C8 H20 3.0186 no . 2_666
C9 H5B 2.9530 no . 2_666
C11 H8 3.0963 no . 2_566
C11 H13 3.3891 no . 2_566
C11 H14 3.0898 no . 2_666
C11 H20 3.1378 no . 2_666
C11 H38 3.1993 no . 2_566
C12 H23 3.1485 no . 2_557
C12 H25 3.5980 no . 1_455
C12 H28C 3.2933 no . 1_455
C13 H5B 3.1419 no . 2_666
C13 H27 3.5728 no . 2_566
C14 H5B 2.8417 no . 2_666
C15 H16 3.2366 no . 1_645
C15 H21 2.8061 no . 1_645
C16 H13 3.2461 no . 2_566
C16 H20 3.3197 no . 2_666
C16 H22 3.2820 no . 2_566
C16 H24 3.4326 no . 1_465
C16 H28B 3.1588 no . 1_465
C17 H21 3.4694 no . 1_645
C17 H31B 3.0521 no . 2_657
C17 H33C 3.5345 no . 2_657
C18 H11 3.2148 no . 2_566
C19 H19 3.0411 no . 2_656
C20 H5B 2.9791 no . 2_666
C20 H32A 3.4843 no . 1_654
C21 H20 3.3655 no . 2_666
C21 H22 3.0935 no . 2_566
C21 H28B 3.0571 no . 1_465
C21 H32A 3.2735 no . 2_567
C21 H33C 3.2638 no . 2_567
C22 H5B 3.2600 no . 2_666
C22 H27 3.0710 no . 2_566
C22 H33C 3.0865 no . 1_554
C23 H12 3.1563 no . 2_557
C23 H25 2.8602 no . 1_455
C23 H28C 3.4889 no . 1_455
C24 H16 2.8591 no . 1_645
C24 H19 3.3273 no . 2_656
C24 H21 3.1522 no . 1_645
C25 H21 2.9631 no . 1_645
C25 H23 3.5548 no . 1_655
C25 H26 3.5650 no . 1_655
C26 H5A 3.1745 no . 1_455
C26 H25 3.1400 no . 1_455
C26 H31A 3.3650 no . 1_455
C27 H5A 3.0576 no . 1_455
C27 H5B 3.1197 no . 1_455
C27 H33A 3.3065 no . 2_567
C28 H16 3.4346 no . 1_645
C28 H21 3.3359 no . 1_645
C28 H28A 3.4081 no . 2_756
C28 H32A 3.5520 no . 2_657
C29 H5B 3.1961 no . 2_666
C29 H27 3.4038 no . 2_566
C29 H32A 3.5185 no . 1_654
C29 H32B 3.5433 no . 1_654
C29 H32C 3.4236 no . 1_654
C29 H33B 3.2820 no . 1_554
C29 H33C 3.3516 no . 1_554
C31 H17 3.4191 no . 2_657
C31 H26 3.2201 no . 1_655
C31 H32C 3.3255 no . 2_567
C31 H34B 3.5934 no . 2_567
C32 H20 3.4420 no . 1_456
C32 H29 2.9116 no . 1_456
C32 H33B 3.3840 no . 1_455
C32 H35 3.3224 no . 2_567
C33 H21 3.5485 no . 2_567
C33 H22 3.0669 no . 1_556
C33 H29 3.1266 no . 1_556
C33 H34B 3.5120 no . 2_567
C34 H33A 3.4361 no . 2_567
C34 H35 3.3917 no . 2_567
C35 H20 3.2433 no . 2_666
C35 H32A 3.1072 no . 2_567
C35 H32C 3.5526 no . 2_567
C38 H11 3.2641 no . 2_566
H5A C26 3.1745 no . 1_655
H5A C27 3.0576 no . 1_655
H5A H26 3.0362 no . 1_655
H5A H27 2.8183 no . 1_655
H5B C9 2.9530 no . 2_666
H5B C13 3.1419 no . 2_666
H5B C14 2.8417 no . 2_666
H5B C20 2.9791 no . 2_666
H5B C22 3.2600 no . 2_666
H5B C27 3.1197 no . 1_655
H5B C29 3.1961 no . 2_666
H5B H14 3.2619 no . 2_666
H5B H20 3.4697 no . 2_666
H5B H27 2.4539 no . 1_655
H8 C8 3.4523 no . 2_566
H8 C11 3.0963 no . 2_566
H8 H8 3.3820 no . 2_566
H8 H11 2.7521 no . 2_566
H8 H14 3.0368 no . 2_666
H8 H18 3.4922 no . 2_566
H8 H20 3.4517 no . 2_666
H11 O4 3.3541 no . 2_566
H11 C6 3.4303 no . 2_566
H11 C8 3.2001 no . 2_566
H11 C18 3.2148 no . 2_566
H11 C38 3.2641 no . 2_566
H11 H8 2.7521 no . 2_566
H11 H13 3.4264 no . 2_566
H11 H14 2.9416 no . 2_666
H11 H18 2.8025 no . 2_566
H11 H28A 3.5623 no . 2_666
H11 H28C 3.5463 no . 2_666
H11 H38 2.4006 no . 2_566
H12 C23 3.1563 no . 2_557
H12 H12 3.3586 no . 2_557
H12 H23 2.3926 no . 2_557
H12 H28C 3.5672 no . 1_455
H13 C11 3.3891 no . 2_566
H13 C16 3.2461 no . 2_566
H13 H11 3.4264 no . 2_566
H13 H16 3.1832 no . 2_566
H13 H18 3.4367 no . 2_566
H14 C8 3.1396 no . 2_666
H14 C11 3.0898 no . 2_666
H14 H5B 3.2619 no . 2_666
H14 H8 3.0368 no . 2_666
H14 H11 2.9416 no . 2_666
H16 O4 2.8086 no . 2_566
H16 C15 3.2366 no . 1_465
H16 C24 2.8591 no . 1_465
H16 C28 3.4346 no . 1_465
H16 H13 3.1832 no . 2_566
H16 H19 3.3550 no . 2_566
H16 H22 3.3308 no . 2_566
H16 H24 2.5763 no . 1_465
H16 H28A 3.4880 no . 1_465
H16 H28A 3.4045 no . 2_666
H16 H28B 3.0337 no . 1_465
H16 H38 3.5436 no . 2_566
H17 O7 2.7623 no . 2_657
H17 C31 3.4191 no . 2_657
H17 H26 3.5256 no . 1_655
H17 H31B 2.5290 no . 2_657
H18 H8 3.4922 no . 2_566
H18 H11 2.8025 no . 2_566
H18 H13 3.4367 no . 2_566
H18 H22 3.3532 no . 2_566
H19 C19 3.0411 no . 2_656
H19 C24 3.3273 no . 2_656
H19 H16 3.3550 no . 2_566
H19 H19 2.3841 no . 2_656
H19 H24 2.9453 no . 2_656
H20 C2 3.0790 no . 2_666
H20 C7 3.5518 no . 2_666
H20 C8 3.0186 no . 2_666
H20 C11 3.1378 no . 2_666
H20 C16 3.3197 no . 2_666
H20 C21 3.3655 no . 2_666
H20 C32 3.4420 no . 1_654
H20 C35 3.2433 no . 2_666
H20 H5B 3.4697 no . 2_666
H20 H8 3.4517 no . 2_666
H20 H28B 3.1940 no . 2_756
H20 H32A 2.8260 no . 1_654
H20 H32C 3.2770 no . 1_654
H21 O10 3.5677 no . 2_567
H21 C15 2.8061 no . 1_465
H21 C17 3.4694 no . 1_465
H21 C24 3.1522 no . 1_465
H21 C25 2.9631 no . 1_465
H21 C28 3.3359 no . 1_465
H21 C33 3.5485 no . 2_567
H21 H22 2.9986 no . 2_566
H21 H24 3.5603 no . 1_465
H21 H25 3.2743 no . 1_465
H21 H28B 2.8524 no . 1_465
H21 H32A 3.2368 no . 2_567
H21 H33C 2.7289 no . 2_567
H22 C16 3.2820 no . 2_566
H22 C21 3.0935 no . 2_566
H22 C33 3.0669 no . 1_554
H22 H16 3.3308 no . 2_566
H22 H18 3.3532 no . 2_566
H22 H21 2.9986 no . 2_566
H22 H27 3.0336 no . 2_566
H22 H33A 3.2548 no . 1_554
H22 H33B 3.1952 no . 1_554
H22 H33C 2.3296 no . 1_554
H23 O6 3.5206 no . 2_557
H23 O7 3.0354 no . 2_557
H23 C12 3.1485 no . 2_557
H23 C25 3.5548 no . 1_455
H23 H12 2.3926 no . 2_557
H23 H23 3.3214 no . 2_557
H23 H25 2.6979 no . 1_455
H23 H34A 3.5381 no . 2_557
H23 H37 3.4229 no . 2_557
H24 O4 3.0803 no . 2_656
H24 C16 3.4326 no . 1_645
H24 H16 2.5763 no . 1_645
H24 H19 2.9453 no . 2_656
H24 H21 3.5603 no . 1_645
H25 P1 3.4376 no . 2_657
H25 O7 2.9461 no . 2_657
H25 O10 3.0677 no . 2_657
H25 C12 3.5980 no . 1_655
H25 C23 2.8602 no . 1_655
H25 C26 3.1400 no . 1_655
H25 H21 3.2743 no . 1_645
H25 H23 2.6979 no . 1_655
H25 H26 3.2002 no . 1_655
H26 O3 2.7245 no . 1_455
H26 C25 3.5650 no . 1_455
H26 C31 3.2201 no . 1_455
H26 H5A 3.0362 no . 1_455
H26 H17 3.5256 no . 1_455
H26 H25 3.2002 no . 1_455
H26 H31A 2.6470 no . 1_455
H26 H31B 2.8744 no . 1_455
H27 O3 3.0462 no . 1_455
H27 C5 3.0819 no . 1_455
H27 C13 3.5728 no . 2_566
H27 C22 3.0710 no . 2_566
H27 C29 3.4038 no . 2_566
H27 H5A 2.8183 no . 1_455
H27 H5B 2.4539 no . 1_455
H27 H22 3.0336 no . 2_566
H27 H29 3.5964 no . 2_566
H27 H31A 3.5021 no . 1_455
H27 H33A 3.1086 no . 2_567
H28A C28 3.4081 no . 2_756
H28A H11 3.5623 no . 2_666
H28A H16 3.4880 no . 1_645
H28A H16 3.4045 no . 2_666
H28A H28A 2.8638 no . 2_756
H28A H28B 3.0455 no . 2_756
H28B C16 3.1588 no . 1_645
H28B C21 3.0571 no . 1_645
H28B H16 3.0337 no . 1_645
H28B H20 3.1940 no . 2_756
H28B H21 2.8524 no . 1_645
H28B H28A 3.0455 no . 2_756
H28B H32A 2.7969 no . 2_657
H28C O4 3.2214 no . 1_655
H28C C6 3.4596 no . 1_655
H28C C12 3.2933 no . 1_655
H28C C23 3.4889 no . 1_655
H28C H11 3.5463 no . 2_666
H28C H12 3.5672 no . 1_655
H28C H32A 3.5470 no . 2_657
H29 O6 3.1385 no . 2_656
H29 C32 2.9116 no . 1_654
H29 C33 3.1266 no . 1_554
H29 H27 3.5964 no . 2_566
H29 H32A 2.8985 no . 1_654
H29 H32B 2.6513 no . 1_654
H29 H32C 2.6923 no . 1_654
H29 H33A 3.5959 no . 1_554
H29 H33B 2.5288 no . 1_554
H29 H33C 2.8874 no . 1_554
H31A C26 3.3650 no . 1_655
H31A H26 2.6470 no . 1_655
H31A H27 3.5021 no . 1_655
H31A H32C 2.9302 no . 2_567
H31A H33A 3.5353 no . 2_667
H31A H33B 3.2329 no . 2_667
H31B O6 2.8616 no . 2_657
H31B C17 3.0521 no . 2_657
H31B H17 2.5290 no . 2_657
H31B H26 2.8744 no . 1_655
H32A C20 3.4843 no . 1_456
H32A C21 3.2735 no . 2_567
H32A C28 3.5520 no . 2_657
H32A C29 3.5185 no . 1_456
H32A C35 3.1072 no . 2_567
H32A H20 2.8260 no . 1_456
H32A H21 3.2368 no . 2_567
H32A H28B 2.7969 no . 2_657
H32A H28C 3.5470 no . 2_657
H32A H29 2.8985 no . 1_456
H32A H35 2.9366 no . 2_567
H32B O6 2.4713 no . 2_557
H32B C29 3.5433 no . 1_456
H32B H29 2.6513 no . 1_456
H32B H33B 2.8317 no . 1_455
H32C O2 3.5767 no . 2_567
H32C O3 3.4154 no . 2_567
H32C O30 2.9899 no . 2_567
H32C C29 3.4236 no . 1_456
H32C C31 3.3255 no . 2_567
H32C C35 3.5526 no . 2_567
H32C H20 3.2770 no . 1_456
H32C H29 2.6923 no . 1_456
H32C H31A 2.9302 no . 2_567
H32C H33A 3.1199 no . 2_567
H32C H33B 3.0320 no . 1_455
H32C H35 3.1794 no . 2_567
H33A C27 3.3065 no . 2_567
H33A C34 3.4361 no . 2_567
H33A H22 3.2548 no . 1_556
H33A H27 3.1086 no . 2_567
H33A H29 3.5959 no . 1_556
H33A H31A 3.5353 no . 2_667
H33A H32C 3.1199 no . 2_567
H33A H33B 3.5036 no . 2_667
H33A H34A 3.4538 no . 2_567
H33A H34B 2.7167 no . 2_567
H33A H35 3.3002 no . 2_567
H33B O6 3.0986 no . 2_657
H33B C29 3.2820 no . 1_556
H33B C32 3.3840 no . 1_655
H33B H22 3.1952 no . 1_556
H33B H29 2.5288 no . 1_556
H33B H31A 3.2329 no . 2_667
H33B H32B 2.8317 no . 1_655
H33B H32C 3.0320 no . 1_655
H33B H33A 3.5036 no . 2_667
H33B H33B 3.4775 no . 2_667
H33C O6 3.2507 no . 2_657
H33C C17 3.5345 no . 2_657
H33C C21 3.2638 no . 2_567
H33C C22 3.0865 no . 1_556
H33C C29 3.3516 no . 1_556
H33C H21 2.7289 no . 2_567
H33C H22 2.3296 no . 1_556
H33C H29 2.8874 no . 1_556
H33C H35 3.4123 no . 2_567
H34A H23 3.5381 no . 2_557
H34A H33A 3.4538 no . 2_567
H34B O30 2.8634 no . 2_567
H34B C31 3.5934 no . 2_567
H34B C33 3.5120 no . 2_567
H34B H33A 2.7167 no . 2_567
H34B H35 3.3570 no . 2_567
H35 O10 3.1684 no . 2_567
H35 O30 3.2293 no . 2_567
H35 C32 3.3224 no . 2_567
H35 C34 3.3917 no . 2_567
H35 H32A 2.9366 no . 2_567
H35 H32C 3.1794 no . 2_567
H35 H33A 3.3002 no . 2_567
H35 H33C 3.4123 no . 2_567
H35 H34B 3.3570 no . 2_567
H37 H23 3.4229 no . 2_557
H38 C11 3.1993 no . 2_566
H38 H11 2.4006 no . 2_566
H38 H16 3.5436 no . 2_566

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
'Benzyl 2-diethoxyphosphoryloxy-2,3-diphenyl-3-(N-tosylamino)propioate'
####################################################################### 
# 
# 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_01
_database_code_depnum_ccdc_archive 'CCDC 1450154'
_audit_update_record             
;
2016-01-27 deposited with the CCDC.
2016-04-25 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C27 H30 N O8 P'
_chemical_formula_moiety         'C27 H30 N O8 P'
_chemical_formula_weight         527.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.2124(17)
_cell_length_b                   24.401(5)
_cell_length_c                   12.236(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.337(6)
_cell_angle_gamma                90.0000
_cell_volume                     2749.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24169
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.60
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112.00
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_T_max  0.943

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            27201
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.008
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6292
_reflns_number_gt                5282
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1137
_refine_ls_wR_factor_gt          0.1077
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6292
_refine_ls_number_parameters     334
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0395P)²+1.6650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.56621(5) 0.36256(2) 0.32659(4) 0.02169(11) Uani 1 4 d . . .
O1 O 0.60986(13) 0.44150(5) 0.04736(10) 0.0248(3) Uani 1 4 d . . .
O2 O 0.42948(12) 0.39364(4) 0.27751(9) 0.0202(2) Uani 1 4 d . . .
O3 O 0.52834(13) 0.35656(5) 0.08135(9) 0.0236(2) Uani 1 4 d . . .
O4 O 0.54727(13) 0.30047(5) 0.29895(11) 0.0299(3) Uani 1 4 d . . .
O5 O 0.52969(14) 0.37005(5) 0.45010(10) 0.0312(3) Uani 1 4 d . . .
O6 O 0.70684(13) 0.38267(5) 0.29154(11) 0.0304(3) Uani 1 4 d . . .
O7 O 0.57357(18) 0.59120(6) 0.20821(12) 0.0443(4) Uani 1 4 d . . .
O34 O 0.7065(2) 0.57480(7) 0.34981(16) 0.0701(6) Uani 1 4 d . . .
N33 N 0.62646(16) 0.56007(6) 0.27565(13) 0.0280(3) Uani 1 4 d . . .
C1 C 0.32434(17) 0.51140(6) 0.28163(13) 0.0198(3) Uani 1 4 d . . .
C2 C 0.42313(16) 0.42847(6) 0.18191(12) 0.0174(3) Uani 1 4 d . . .
C3 C 0.53447(17) 0.41033(6) 0.09675(13) 0.0190(3) Uani 1 4 d . . .
C5 C 0.24496(18) 0.44194(7) 0.02578(14) 0.0253(4) Uani 1 4 d . . .
C6 C 0.22264(18) 0.54627(7) 0.23297(14) 0.0251(3) Uani 1 4 d . . .
C7 C 0.58843(18) 0.27759(7) -0.02332(14) 0.0252(4) Uani 1 4 d . . .
C8 C 0.59582(18) 0.49965(7) 0.26783(14) 0.0228(3) Uani 1 4 d . . .
C9 C 0.0904(2) 0.55098(8) 0.39963(16) 0.0325(4) Uani 1 4 d . . .
C11 C 0.1061(2) 0.44023(8) -0.01954(16) 0.0345(4) Uani 1 4 d . . .
C12 C 0.44732(16) 0.48938(6) 0.21366(13) 0.0184(3) Uani 1 4 d . . .
C13 C 0.10580(19) 0.56609(7) 0.29137(16) 0.0308(4) Uani 1 4 d . . .
C14 C 0.30826(19) 0.49693(7) 0.39116(14) 0.0257(4) Uani 1 4 d . . .
C15 C 0.6329(2) 0.33491(7) 0.00446(16) 0.0309(4) Uani 1 4 d . . .
C16 C 0.6467(2) 0.23336(8) 0.03327(16) 0.0340(4) Uani 1 4 d . . .
C17 C 0.5055(2) 0.17144(8) -0.07805(16) 0.0355(4) Uani 1 4 d . . .
C18 C 0.1915(2) 0.51690(8) 0.44950(15) 0.0319(4) Uani 1 4 d . . .
C19 C 0.15815(18) 0.39960(8) 0.18876(15) 0.0287(4) Uani 1 4 d . . .
C20 C -0.0070(2) 0.41844(9) 0.03879(17) 0.0387(5) Uani 1 4 d . . .
C21 C 0.6053(2) 0.18019(8) 0.00562(18) 0.0393(5) Uani 1 4 d . . .
C22 C 0.4061(2) 0.27365(8) 0.29806(19) 0.0389(5) Uani 1 4 d . . .
C23 C 0.0190(2) 0.39836(9) 0.14312(17) 0.0382(5) Uani 1 4 d . . .
C24 C 0.4882(2) 0.26808(8) -0.10722(16) 0.0355(4) Uani 1 4 d . . .
C25 C 0.4465(2) 0.21526(9) -0.13408(17) 0.0402(5) Uani 1 4 d . . .
C26 C 0.6250(2) 0.34827(10) 0.53632(16) 0.0406(5) Uani 1 4 d . . .
C27 C 0.4294(3) 0.21335(9) 0.3040(2) 0.0558(7) Uani 1 4 d . . .
C28 C 0.5590(4) 0.30104(14) 0.5887(3) 0.0874(11) Uani 1 4 d . . .
C31 C 0.27176(17) 0.42178(6) 0.13039(13) 0.0189(3) Uani 1 4 d . . .
H5 H 0.32217 0.45693 -0.01478 0.0304 Uiso 1 4 calc R . .
H6 H 0.23296 0.55674 0.15878 0.0301 Uiso 1 4 calc R . .
H8A H 0.59835 0.48341 0.34199 0.0273 Uiso 1 4 calc R . .
H8B H 0.67191 0.48169 0.22464 0.0273 Uiso 1 4 calc R . .
H9 H 0.01022 0.56407 0.43952 0.0390 Uiso 1 4 calc R . .
H11 H 0.08829 0.45411 -0.09115 0.0414 Uiso 1 4 calc R . .
H12 H 0.44527 0.51068 0.14383 0.0220 Uiso 1 4 calc R . .
H13 H 0.03694 0.58988 0.25712 0.0369 Uiso 1 4 calc R . .
H14 H 0.37722 0.47339 0.42597 0.0308 Uiso 1 4 calc R . .
H15A H 0.73175 0.33518 0.03796 0.0371 Uiso 1 4 calc R . .
H15B H 0.63338 0.35773 -0.06243 0.0371 Uiso 1 4 calc R . .
H16 H 0.71523 0.23932 0.09126 0.0408 Uiso 1 4 calc R . .
H17 H 0.4774 0.13515 -0.09707 0.0426 Uiso 1 4 calc R . .
H18 H 0.18144 0.50702 0.52403 0.0382 Uiso 1 4 calc R . .
H19 H 0.17589 0.38528 0.26003 0.0344 Uiso 1 4 calc R . .
H20 H -0.10217 0.41727 0.00731 0.0465 Uiso 1 4 calc R . .
H21 H 0.64592 0.14994 0.04447 0.0472 Uiso 1 4 calc R . .
H22A H 0.35096 0.28312 0.23026 0.0467 Uiso 1 4 calc R . .
H22B H 0.34963 0.28607 0.36132 0.0467 Uiso 1 4 calc R . .
H23 H -0.05871 0.38367 0.1836 0.0459 Uiso 1 4 calc R . .
H24 H 0.44761 0.29814 -0.1467 0.0425 Uiso 1 4 calc R . .
H25 H 0.37695 0.20921 -0.19136 0.0482 Uiso 1 4 calc R . .
H26A H 0.64476 0.37711 0.5916 0.0487 Uiso 1 4 calc R . .
H26B H 0.71872 0.3373 0.50487 0.0487 Uiso 1 4 calc R . .
H27A H 0.48157 0.20118 0.23946 0.0669 Uiso 1 4 calc R . .
H27B H 0.3353 0.19471 0.30631 0.0669 Uiso 1 4 calc R . .
H27C H 0.48671 0.20446 0.37012 0.0669 Uiso 1 4 calc R . .
H28A H 0.61912 0.28982 0.65187 0.1049 Uiso 1 4 calc R . .
H28B H 0.55167 0.27069 0.53635 0.1049 Uiso 1 4 calc R . .
H28C H 0.46174 0.31087 0.6129 0.1049 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Auto 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r15'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r15'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
P1 O2 1.5771(12) yes . .
P1 O4 1.5612(14) yes . .
P1 O5 1.5666(13) yes . .
P1 O6 1.4591(13) yes . .
O1 C3 1.202(2) yes . .
O2 C2 1.4460(18) yes . .
O3 C3 1.3265(19) yes . .
O3 C15 1.461(2) yes . .
O4 C22 1.456(2) yes . .
O5 C26 1.457(2) yes . .
O7 N33 1.215(2) yes . .
O34 N33 1.210(2) yes . .
N33 C8 1.504(2) yes . .
C1 C6 1.389(2) yes . .
C1 C12 1.519(2) yes . .
C1 C14 1.397(2) yes . .
C2 C3 1.544(2) yes . .
C2 C12 1.551(2) yes . .
C2 C31 1.526(2) yes . .
C5 C11 1.383(3) yes . .
C5 C31 1.388(2) yes . .
C6 C13 1.392(2) yes . .
C7 C15 1.494(2) yes . .
C7 C16 1.384(3) yes . .
C7 C24 1.384(3) yes . .
C8 C12 1.527(2) yes . .
C9 C13 1.386(3) yes . .
C9 C18 1.380(3) yes . .
C11 C20 1.383(3) yes . .
C14 C18 1.393(3) yes . .
C16 C21 1.392(3) yes . .
C17 C21 1.377(3) yes . .
C17 C25 1.375(3) yes . .
C19 C23 1.387(3) yes . .
C19 C31 1.390(2) yes . .
C20 C23 1.383(3) yes . .
C22 C27 1.489(3) yes . .
C24 C25 1.382(3) yes . .
C26 C28 1.458(4) yes . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C8 H8A 0.990 no . .
C8 H8B 0.990 no . .
C9 H9 0.950 no . .
C11 H11 0.950 no . .
C12 H12 1.000 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26A 0.990 no . .
C26 H26B 0.990 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O2 P1 O4 107.45(6) yes . . .
O2 P1 O5 97.10(7) yes . . .
O2 P1 O6 115.66(7) yes . . .
O4 P1 O5 107.26(7) yes . . .
O4 P1 O6 110.99(7) yes . . .
O5 P1 O6 117.16(8) yes . . .
P1 O2 C2 127.41(10) yes . . .
C3 O3 C15 115.00(13) yes . . .
P1 O4 C22 122.22(11) yes . . .
P1 O5 C26 121.09(12) yes . . .
O7 N33 O34 123.44(16) yes . . .
O7 N33 C8 119.87(15) yes . . .
O34 N33 C8 116.68(15) yes . . .
C6 C1 C12 119.08(14) yes . . .
C6 C1 C14 118.71(15) yes . . .
C12 C1 C14 122.20(14) yes . . .
O2 C2 C3 111.25(12) yes . . .
O2 C2 C12 110.96(12) yes . . .
O2 C2 C31 106.90(12) yes . . .
C3 C2 C12 110.48(12) yes . . .
C3 C2 C31 107.80(12) yes . . .
C12 C2 C31 109.31(12) yes . . .
O1 C3 O3 125.27(15) yes . . .
O1 C3 C2 123.95(14) yes . . .
O3 C3 C2 110.65(13) yes . . .
C11 C5 C31 120.13(16) yes . . .
C1 C6 C13 120.96(16) yes . . .
C15 C7 C16 121.00(16) yes . . .
C15 C7 C24 120.01(16) yes . . .
C16 C7 C24 118.99(17) yes . . .
N33 C8 C12 110.70(13) yes . . .
C13 C9 C18 119.98(17) yes . . .
C5 C11 C20 120.37(18) yes . . .
C1 C12 C2 111.80(12) yes . . .
C1 C12 C8 112.11(13) yes . . .
C2 C12 C8 112.83(12) yes . . .
C6 C13 C9 119.73(16) yes . . .
C1 C14 C18 120.24(16) yes . . .
O3 C15 C7 107.67(14) yes . . .
C7 C16 C21 120.30(18) yes . . .
C21 C17 C25 119.97(19) yes . . .
C9 C18 C14 120.37(17) yes . . .
C23 C19 C31 120.10(17) yes . . .
C11 C20 C23 119.78(18) yes . . .
C16 C21 C17 119.99(18) yes . . .
O4 C22 C27 108.43(17) yes . . .
C19 C23 C20 120.15(18) yes . . .
C7 C24 C25 120.62(18) yes . . .
C17 C25 C24 120.14(19) yes . . .
O5 C26 C28 110.8(2) yes . . .
C2 C31 C5 118.97(14) yes . . .
C2 C31 C19 121.41(14) yes . . .
C5 C31 C19 119.46(15) yes . . .
C11 C5 H5 119.934 no . . .
C31 C5 H5 119.932 no . . .
C1 C6 H6 119.519 no . . .
C13 C6 H6 119.524 no . . .
N33 C8 H8A 109.498 no . . .
N33 C8 H8B 109.500 no . . .
C12 C8 H8A 109.506 no . . .
C12 C8 H8B 109.513 no . . .
H8A C8 H8B 108.078 no . . .
C13 C9 H9 120.003 no . . .
C18 C9 H9 120.014 no . . .
C5 C11 H11 119.812 no . . .
C20 C11 H11 119.820 no . . .
C1 C12 H12 106.530 no . . .
C2 C12 H12 106.518 no . . .
C8 C12 H12 106.529 no . . .
C6 C13 H13 120.134 no . . .
C9 C13 H13 120.135 no . . .
C1 C14 H14 119.879 no . . .
C18 C14 H14 119.876 no . . .
O3 C15 H15A 110.177 no . . .
O3 C15 H15B 110.166 no . . .
C7 C15 H15A 110.187 no . . .
C7 C15 H15B 110.173 no . . .
H15A C15 H15B 108.468 no . . .
C7 C16 H16 119.844 no . . .
C21 C16 H16 119.857 no . . .
C21 C17 H17 120.013 no . . .
C25 C17 H17 120.019 no . . .
C9 C18 H18 119.813 no . . .
C14 C18 H18 119.818 no . . .
C23 C19 H19 119.949 no . . .
C31 C19 H19 119.948 no . . .
C11 C20 H20 120.111 no . . .
C23 C20 H20 120.110 no . . .
C16 C21 H21 120.010 no . . .
C17 C21 H21 120.004 no . . .
O4 C22 H22A 110.007 no . . .
O4 C22 H22B 110.004 no . . .
C27 C22 H22A 110.014 no . . .
C27 C22 H22B 110.018 no . . .
H22A C22 H22B 108.368 no . . .
C19 C23 H23 119.929 no . . .
C20 C23 H23 119.921 no . . .
C7 C24 H24 119.689 no . . .
C25 C24 H24 119.689 no . . .
C17 C25 H25 119.925 no . . .
C24 C25 H25 119.939 no . . .
O5 C26 H26A 109.469 no . . .
O5 C26 H26B 109.475 no . . .
C28 C26 H26A 109.486 no . . .
C28 C26 H26B 109.485 no . . .
H26A C26 H26B 108.063 no . . .
C22 C27 H27A 109.464 no . . .
C22 C27 H27B 109.475 no . . .
C22 C27 H27C 109.474 no . . .
H27A C27 H27B 109.479 no . . .
H27A C27 H27C 109.475 no . . .
H27B C27 H27C 109.461 no . . .
C26 C28 H28A 109.466 no . . .
C26 C28 H28B 109.477 no . . .
C26 C28 H28C 109.470 no . . .
H28A C28 H28B 109.466 no . . .
H28A C28 H28C 109.473 no . . .
H28B C28 H28C 109.475 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2 P1 O4 C22 -36.10(12) no . . . .
O4 P1 O2 C2 -106.14(10) no . . . .
O2 P1 O5 C26 -179.81(9) no . . . .
O5 P1 O2 C2 143.21(9) no . . . .
O6 P1 O2 C2 18.44(12) no . . . .
O4 P1 O5 C26 69.39(11) no . . . .
O5 P1 O4 C22 67.40(11) no . . . .
O6 P1 O4 C22 -163.47(9) no . . . .
O6 P1 O5 C26 -56.13(12) no . . . .
P1 O2 C2 C3 30.41(15) no . . . .
P1 O2 C2 C12 -93.04(12) no . . . .
P1 O2 C2 C31 147.86(8) no . . . .
C3 O3 C15 C7 -166.68(12) no . . . .
C15 O3 C3 O1 5.7(2) no . . . .
C15 O3 C3 C2 -178.19(11) no . . . .
P1 O4 C22 C27 -162.36(11) no . . . .
P1 O5 C26 C28 -108.13(14) no . . . .
O7 N33 C8 C12 -29.0(2) no . . . .
O34 N33 C8 C12 152.21(16) no . . . .
C6 C1 C12 C2 -104.82(15) no . . . .
C6 C1 C12 C8 127.33(14) no . . . .
C12 C1 C6 C13 178.08(12) no . . . .
C6 C1 C14 C18 0.5(2) no . . . .
C14 C1 C6 C13 -0.7(2) no . . . .
C12 C1 C14 C18 -178.20(12) no . . . .
C14 C1 C12 C2 73.92(18) no . . . .
C14 C1 C12 C8 -53.94(18) no . . . .
O2 C2 C3 O1 -136.74(14) no . . . .
O2 C2 C3 O3 47.11(15) no . . . .
O2 C2 C12 C1 -66.10(14) no . . . .
O2 C2 C12 C8 61.36(15) no . . . .
O2 C2 C31 C5 -167.26(11) no . . . .
O2 C2 C31 C19 17.44(17) no . . . .
C3 C2 C12 C1 170.02(11) no . . . .
C3 C2 C12 C8 -62.52(15) no . . . .
C12 C2 C3 O1 -13.0(2) no . . . .
C12 C2 C3 O3 170.83(11) no . . . .
C3 C2 C31 C5 -47.56(16) no . . . .
C3 C2 C31 C19 137.14(12) no . . . .
C31 C2 C3 O1 106.36(16) no . . . .
C31 C2 C3 O3 -69.79(14) no . . . .
C12 C2 C31 C5 72.57(16) no . . . .
C12 C2 C31 C19 -102.73(14) no . . . .
C31 C2 C12 C1 51.55(15) no . . . .
C31 C2 C12 C8 179.01(11) no . . . .
C11 C5 C31 C2 -175.00(14) no . . . .
C11 C5 C31 C19 0.4(2) no . . . .
C31 C5 C11 C20 -0.0(3) no . . . .
C1 C6 C13 C9 0.1(2) no . . . .
C15 C7 C16 C21 -179.31(15) no . . . .
C16 C7 C15 O3 -94.02(19) no . . . .
C15 C7 C24 C25 179.74(15) no . . . .
C24 C7 C15 O3 86.37(19) no . . . .
C16 C7 C24 C25 0.1(3) no . . . .
C24 C7 C16 C21 0.3(3) no . . . .
N33 C8 C12 C1 -64.48(16) no . . . .
N33 C8 C12 C2 168.22(11) no . . . .
C13 C9 C18 C14 -0.9(3) no . . . .
C18 C9 C13 C6 0.7(3) no . . . .
C5 C11 C20 C23 0.1(3) no . . . .
C1 C14 C18 C9 0.2(3) no . . . .
C7 C16 C21 C17 -0.3(3) no . . . .
C21 C17 C25 C24 0.6(3) no . . . .
C25 C17 C21 C16 -0.2(3) no . . . .
C23 C19 C31 C2 174.43(15) no . . . .
C23 C19 C31 C5 -0.8(3) no . . . .
C31 C19 C23 C20 0.9(3) no . . . .
C11 C20 C23 C19 -0.6(3) no . . . .
C7 C24 C25 C17 -0.6(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
P1 O3 3.0164(13) no . .
P1 C3 3.0520(17) no . .
P1 C8 3.4337(19) no . .
P1 C12 3.5517(17) no . .
P1 C28 3.543(3) no . .
O1 O2 3.5034(17) no . .
O1 O6 3.4148(18) no . .
O1 C5 3.366(2) no . .
O1 C8 3.053(2) no . .
O1 C12 2.809(2) no . .
O1 C15 2.663(2) no . .
O1 C31 3.334(2) no . .
O2 O3 2.7406(16) no . .
O2 C1 3.0331(19) no . .
O2 C8 3.010(2) no . .
O2 C14 3.099(2) no . .
O2 C19 2.706(2) no . .
O2 C22 2.947(2) no . .
O3 O4 2.9952(18) no . .
O3 O6 3.0866(18) no . .
O3 C5 3.396(2) no . .
O3 C16 3.256(2) no . .
O3 C22 3.540(3) no . .
O3 C24 3.175(2) no . .
O3 C31 2.923(2) no . .
O4 C26 3.196(2) no . .
O4 C28 3.544(3) no . .
O5 C22 3.192(2) no . .
O6 C2 3.1170(19) no . .
O6 C3 2.912(2) no . .
O6 C8 3.044(2) no . .
O6 C26 3.217(2) no . .
O7 C1 3.157(2) no . .
O7 C6 3.434(2) no . .
O7 C12 2.745(2) no . .
O34 C12 3.555(2) no . .
N33 C1 3.028(2) no . .
C1 C9 2.794(3) no . .
C1 C19 3.316(2) no . .
C1 C31 2.898(2) no . .
C2 C6 3.481(2) no . .
C2 C14 3.255(2) no . .
C3 C5 2.890(2) no . .
C3 C7 3.596(2) no . .
C3 C8 3.065(2) no . .
C5 C12 3.146(2) no . .
C5 C23 2.769(3) no . .
C6 C18 2.766(3) no . .
C6 C31 3.322(2) no . .
C7 C17 2.778(3) no . .
C8 C14 3.080(2) no . .
C11 C19 2.766(3) no . .
C12 C19 3.457(2) no . .
C13 C14 2.777(2) no . .
C16 C25 2.759(3) no . .
C20 C31 2.779(3) no . .
C21 C24 2.757(3) no . .
O1 C5 3.276(2) no . 3_665
O1 C20 3.578(2) no . 1_655
O5 O34 3.576(2) no . 3_666
O6 C17 3.414(2) no . 4_555
O6 C23 3.458(2) no . 1_655
O6 C25 3.364(3) no . 4_555
O7 C5 3.445(2) no . 3_665
O34 O5 3.576(2) no . 3_666
O34 C18 3.437(3) no . 3_666
O34 C21 3.550(3) no . 2_655
C5 O1 3.276(2) no . 3_665
C5 O7 3.445(2) no . 3_665
C11 C11 3.550(3) no . 3_565
C11 C20 3.574(3) no . 3_565
C17 O6 3.414(2) no . 4_454
C18 O34 3.437(3) no . 3_666
C20 O1 3.578(2) no . 1_455
C20 C11 3.574(3) no . 3_565
C21 O34 3.550(3) no . 2_645
C23 O6 3.458(2) no . 1_455
C25 O6 3.364(3) no . 4_454
P1 H8A 2.9692 no . .
P1 H8B 3.3183 no . .
P1 H14 3.4529 no . .
P1 H22A 2.9950 no . .
P1 H22B 2.7721 no . .
P1 H26A 3.3249 no . .
P1 H26B 2.6400 no . .
P1 H28B 3.4127 no . .
O1 H5 2.7659 no . .
O1 H8B 2.4364 no . .
O1 H12 2.5740 no . .
O1 H15A 2.8303 no . .
O1 H15B 2.4583 no . .
O2 H8A 2.7899 no . .
O2 H8B 3.1765 no . .
O2 H12 3.2960 no . .
O2 H14 2.7128 no . .
O2 H19 2.3498 no . .
O2 H22A 2.8479 no . .
O2 H22B 2.9185 no . .
O3 H5 3.2992 no . .
O3 H16 3.3396 no . .
O3 H22A 3.0562 no . .
O3 H24 3.2054 no . .
O4 H16 3.3559 no . .
O4 H26B 3.0766 no . .
O4 H27A 2.5972 no . .
O4 H27B 3.2387 no . .
O4 H27C 2.5653 no . .
O4 H28B 2.9937 no . .
O5 H8A 3.1369 no . .
O5 H14 2.8981 no . .
O5 H22B 2.8367 no . .
O5 H28A 3.2422 no . .
O5 H28B 2.6501 no . .
O5 H28C 2.5502 no . .
O6 H8A 2.7297 no . .
O6 H8B 2.5689 no . .
O6 H15A 3.3251 no . .
O6 H26B 2.8351 no . .
O7 H6 3.2909 no . .
O7 H8A 3.1036 no . .
O7 H8B 2.8272 no . .
O7 H12 2.4155 no . .
O34 H8A 2.4434 no . .
O34 H8B 2.7543 no . .
N33 H12 2.5913 no . .
C1 H8A 2.7013 no . .
C1 H8B 3.3717 no . .
C1 H13 3.2757 no . .
C1 H18 3.2747 no . .
C1 H19 3.3755 no . .
C2 H5 2.6524 no . .
C2 H6 3.5948 no . .
C2 H8A 2.8446 no . .
C2 H8B 2.6752 no . .
C2 H14 3.2183 no . .
C2 H19 2.7044 no . .
C3 H5 2.6184 no . .
C3 H8A 3.5282 no . .
C3 H8B 2.6441 no . .
C3 H12 2.6505 no . .
C3 H15A 2.6915 no . .
C3 H15B 2.5207 no . .
C5 H6 3.2428 no . .
C5 H12 2.8602 no . .
C5 H19 3.2584 no . .
C5 H20 3.2567 no . .
C6 H9 3.2613 no . .
C6 H12 2.5009 no . .
C6 H14 3.2574 no . .
C7 H21 3.2634 no . .
C7 H25 3.2589 no . .
C8 H14 2.8969 no . .
C9 H6 3.2574 no . .
C9 H14 3.2606 no . .
C11 H23 3.2502 no . .
C12 H5 3.1014 no . .
C12 H6 2.6439 no . .
C12 H14 2.7196 no . .
C13 H18 3.2519 no . .
C14 H6 3.2564 no . .
C14 H8A 2.7727 no . .
C14 H9 3.2632 no . .
C14 H12 3.3230 no . .
C14 H19 3.3753 no . .
C15 H16 2.6657 no . .
C15 H24 2.6443 no . .
C16 H15A 2.6054 no . .
C16 H15B 3.2541 no . .
C16 H17 3.2562 no . .
C16 H24 3.2439 no . .
C16 H27A 3.0781 no . .
C17 H16 3.2529 no . .
C17 H24 3.2446 no . .
C18 H13 3.2533 no . .
C19 H5 3.2586 no . .
C19 H20 3.2585 no . .
C19 H22A 3.3836 no . .
C20 H5 3.2555 no . .
C20 H19 3.2570 no . .
C21 H25 3.2403 no . .
C21 H27A 3.1465 no . .
C22 H19 3.4767 no . .
C22 H28B 3.1816 no . .
C23 H11 3.2497 no . .
C24 H15A 3.2690 no . .
C24 H15B 2.6156 no . .
C24 H16 3.2449 no . .
C24 H17 3.2476 no . .
C25 H21 3.2406 no . .
C27 H28B 3.3407 no . .
C28 H22B 3.3674 no . .
C31 H6 3.3315 no . .
C31 H11 3.2578 no . .
C31 H12 2.6973 no . .
C31 H23 3.2634 no . .
H5 H6 3.3464 no . .
H5 H11 2.3294 no . .
H5 H12 2.5826 no . .
H6 H12 2.2669 no . .
H6 H13 2.3376 no . .
H8A H12 2.8550 no . .
H8A H14 2.3159 no . .
H8B H12 2.3961 no . .
H9 H13 2.3375 no . .
H9 H18 2.3279 no . .
H11 H20 2.3317 no . .
H14 H18 2.3382 no . .
H14 H19 3.4655 no . .
H15A H16 2.4340 no . .
H15A H24 3.5353 no . .
H15B H16 3.5195 no . .
H15B H24 2.4544 no . .
H16 H21 2.3399 no . .
H16 H27A 2.9950 no . .
H17 H21 2.3269 no . .
H17 H25 2.3245 no . .
H19 H22A 2.9959 no . .
H19 H22B 3.1410 no . .
H19 H23 2.3351 no . .
H20 H23 2.3335 no . .
H21 H27A 3.1172 no . .
H22A H27A 2.3349 no . .
H22A H27B 2.3552 no . .
H22A H27C 2.8420 no . .
H22B H27A 2.8418 no . .
H22B H27B 2.3315 no . .
H22B H27C 2.3591 no . .
H22B H28B 2.8295 no . .
H22B H28C 3.2803 no . .
H24 H25 2.3269 no . .
H26A H28A 2.2682 no . .
H26A H28B 2.8122 no . .
H26A H28C 2.3545 no . .
H26B H28A 2.3445 no . .
H26B H28B 2.2773 no . .
H26B H28C 2.8132 no . .
H27C H28B 2.6552 no . .
P1 H25 3.3674 no . 4_555
O1 H5 2.5894 no . 3_665
O1 H6 2.9379 no . 3_665
O1 H12 2.6527 no . 3_665
O1 H20 2.7728 no . 1_655
O4 H25 3.0459 no . 4_555
O6 H17 2.8462 no . 4_555
O6 H23 2.5579 no . 1_655
O6 H25 2.7406 no . 4_555
O7 H5 2.8301 no . 3_665
O7 H15B 2.8654 no . 3_665
O7 H24 2.8087 no . 3_665
O7 H26A 3.2975 no . 3_666
O7 H28C 3.2620 no . 3_666
O34 H9 2.9931 no . 1_655
O34 H13 3.2939 no . 1_655
O34 H14 3.0989 no . 3_666
O34 H18 2.7130 no . 3_666
O34 H21 2.6080 no . 2_655
O34 H26A 3.5314 no . 3_666
O34 H28C 3.2290 no . 3_666
N33 H5 3.2643 no . 3_665
N33 H11 3.5212 no . 3_665
N33 H18 3.4084 no . 3_666
N33 H26A 3.3794 no . 3_666
N33 H28C 3.5340 no . 3_666
C1 H26A 3.1413 no . 3_666
C3 H12 3.5272 no . 3_665
C3 H20 3.5500 no . 1_655
C6 H11 3.3143 no . 3_565
C6 H15B 3.4249 no . 3_665
C6 H20 3.2427 no . 3_565
C6 H26A 3.0778 no . 3_666
C7 H22B 3.2178 no . 4_554
C7 H27B 3.1931 no . 4_554
C8 H5 3.3749 no . 3_665
C8 H18 3.2372 no . 3_666
C9 H9 3.5635 no . 3_566
C9 H17 3.2427 no . 2_555
C9 H18 3.0422 no . 3_566
C9 H21 3.3327 no . 2_555
C9 H26A 3.0053 no . 3_666
C9 H26B 3.4342 no . 3_666
C11 H6 3.5236 no . 3_565
C11 H11 3.4353 no . 3_565
C11 H13 3.2478 no . 3_565
C11 H20 3.4806 no . 3_565
C12 H5 3.5198 no . 3_665
C13 H11 3.0393 no . 3_565
C13 H26A 3.0164 no . 3_666
C13 H27A 3.4120 no . 2_555
C13 H27B 3.4063 no . 2_555
C14 H8A 3.3913 no . 3_666
C14 H26A 3.1103 no . 3_666
C15 H6 3.5527 no . 3_665
C15 H20 3.1611 no . 1_655
C15 H27B 3.1762 no . 4_554
C16 H22B 2.8862 no . 4_554
C16 H28C 3.2258 no . 4_554
C17 H9 3.1257 no . 2_545
C17 H19 2.9069 no . 4_554
C17 H22B 3.4330 no . 4_554
C17 H23 3.2532 no . 4_554
C17 H26B 2.8600 no . 4_454
C18 H8A 3.1664 no . 3_666
C18 H9 3.0528 no . 3_566
C18 H18 3.5075 no . 3_566
C18 H26A 3.0417 no . 3_666
C19 H17 3.2500 no . 4_455
C20 H6 3.2110 no . 3_565
C20 H11 3.2658 no . 3_565
C20 H15A 3.1496 no . 1_455
C21 H9 3.1056 no . 2_545
C21 H19 3.4780 no . 4_554
C21 H22B 3.0079 no . 4_554
C21 H26B 3.5866 no . 4_454
C21 H28C 3.5145 no . 4_554
C22 H28A 3.5166 no . 4_454
C23 H15A 3.2978 no . 1_455
C23 H17 3.3134 no . 4_455
C23 H25 3.5815 no . 4_455
C24 H27B 3.5113 no . 4_554
C24 H28A 3.2546 no . 1_554
C24 H28C 3.5831 no . 1_554
C25 H19 3.5059 no . 4_554
C25 H23 3.2866 no . 4_554
C25 H26B 3.0174 no . 4_454
C25 H28A 3.5907 no . 1_554
C27 H13 3.1214 no . 2_545
C27 H28A 3.3754 no . 4_454
C28 H16 3.3171 no . 4_455
C28 H24 3.4204 no . 1_556
H5 O1 2.5894 no . 3_665
H5 O7 2.8301 no . 3_665
H5 N33 3.2643 no . 3_665
H5 C8 3.3749 no . 3_665
H5 C12 3.5198 no . 3_665
H5 H8B 2.9743 no . 3_665
H5 H12 2.8046 no . 3_665
H6 O1 2.9379 no . 3_665
H6 C11 3.5236 no . 3_565
H6 C15 3.5527 no . 3_665
H6 C20 3.2110 no . 3_565
H6 H11 3.0658 no . 3_565
H6 H15A 3.5906 no . 3_665
H6 H15B 2.7073 no . 3_665
H6 H20 2.4228 no . 3_565
H6 H27B 3.4532 no . 2_555
H8A C14 3.3913 no . 3_666
H8A C18 3.1664 no . 3_666
H8A H14 3.0320 no . 3_666
H8A H18 2.5889 no . 3_666
H8B H5 2.9743 no . 3_665
H8B H11 3.1891 no . 3_665
H8B H18 3.3413 no . 3_666
H8B H23 3.4913 no . 1_655
H9 O34 2.9931 no . 1_455
H9 C9 3.5635 no . 3_566
H9 C17 3.1257 no . 2_555
H9 C18 3.0528 no . 3_566
H9 C21 3.1056 no . 2_555
H9 H9 3.4664 no . 3_566
H9 H17 2.5937 no . 2_555
H9 H18 2.5223 no . 3_566
H9 H21 2.5517 no . 2_555
H9 H26A 3.5163 no . 3_666
H9 H26B 3.5230 no . 3_666
H11 N33 3.5212 no . 3_665
H11 C6 3.3143 no . 3_565
H11 C11 3.4353 no . 3_565
H11 C13 3.0393 no . 3_565
H11 C20 3.2658 no . 3_565
H11 H6 3.0658 no . 3_565
H11 H8B 3.1891 no . 3_665
H11 H11 3.5786 no . 3_565
H11 H13 2.5491 no . 3_565
H11 H20 3.3034 no . 3_565
H12 O1 2.6527 no . 3_665
H12 C3 3.5272 no . 3_665
H12 H5 2.8046 no . 3_665
H12 H15B 3.4342 no . 3_665
H13 O34 3.2939 no . 1_455
H13 C11 3.2478 no . 3_565
H13 C27 3.1214 no . 2_555
H13 H11 2.5491 no . 3_565
H13 H20 3.3093 no . 3_565
H13 H21 3.3272 no . 2_555
H13 H26A 3.5243 no . 3_666
H13 H27A 2.7216 no . 2_555
H13 H27B 2.9280 no . 2_555
H13 H27C 3.2051 no . 2_555
H14 O34 3.0989 no . 3_666
H14 H8A 3.0320 no . 3_666
H14 H14 3.1456 no . 3_666
H15A C20 3.1496 no . 1_655
H15A C23 3.2978 no . 1_655
H15A H6 3.5906 no . 3_665
H15A H20 2.5536 no . 1_655
H15A H23 2.8533 no . 1_655
H15A H27B 3.0988 no . 4_554
H15A H27C 3.3008 no . 4_554
H15B O7 2.8654 no . 3_665
H15B C6 3.4249 no . 3_665
H15B H6 2.7073 no . 3_665
H15B H12 3.4342 no . 3_665
H15B H20 2.9457 no . 1_655
H15B H27B 2.7958 no . 4_554
H16 C28 3.3171 no . 4_554
H16 H22B 3.1616 no . 4_554
H16 H25 3.2691 no . 4_555
H16 H28B 3.1960 no . 4_554
H16 H28C 2.5883 no . 4_554
H17 O6 2.8462 no . 4_454
H17 C9 3.2427 no . 2_545
H17 C19 3.2500 no . 4_554
H17 C23 3.3134 no . 4_554
H17 H9 2.5937 no . 2_545
H17 H18 3.5744 no . 2_545
H17 H19 2.6074 no . 4_554
H17 H23 2.7354 no . 4_554
H17 H26B 2.7974 no . 4_454
H18 O34 2.7130 no . 3_666
H18 N33 3.4084 no . 3_666
H18 C8 3.2372 no . 3_666
H18 C9 3.0422 no . 3_566
H18 C18 3.5075 no . 3_566
H18 H8A 2.5889 no . 3_666
H18 H8B 3.3413 no . 3_666
H18 H9 2.5223 no . 3_566
H18 H17 3.5744 no . 2_555
H18 H18 3.3981 no . 3_566
H18 H26A 3.5588 no . 3_666
H19 C17 2.9069 no . 4_455
H19 C21 3.4780 no . 4_455
H19 C25 3.5059 no . 4_455
H19 H17 2.6074 no . 4_455
H20 O1 2.7728 no . 1_455
H20 C3 3.5500 no . 1_455
H20 C6 3.2427 no . 3_565
H20 C11 3.4806 no . 3_565
H20 C15 3.1611 no . 1_455
H20 H6 2.4228 no . 3_565
H20 H11 3.3034 no . 3_565
H20 H13 3.3093 no . 3_565
H20 H15A 2.5536 no . 1_455
H20 H15B 2.9457 no . 1_455
H20 H27C 3.5179 no . 4_454
H21 O34 2.6080 no . 2_645
H21 C9 3.3327 no . 2_545
H21 H9 2.5517 no . 2_545
H21 H13 3.3272 no . 2_545
H21 H22B 3.3434 no . 4_554
H21 H28C 3.1570 no . 4_554
H22A H28A 2.9247 no . 4_454
H22B C7 3.2178 no . 4_455
H22B C16 2.8862 no . 4_455
H22B C17 3.4330 no . 4_455
H22B C21 3.0079 no . 4_455
H22B H16 3.1616 no . 4_455
H22B H21 3.3434 no . 4_455
H23 O6 2.5579 no . 1_455
H23 C17 3.2532 no . 4_455
H23 C25 3.2866 no . 4_455
H23 H8B 3.4913 no . 1_455
H23 H15A 2.8533 no . 1_455
H23 H17 2.7354 no . 4_455
H23 H25 2.8055 no . 4_455
H24 O7 2.8087 no . 3_665
H24 C28 3.4204 no . 1_554
H24 H28A 2.9655 no . 1_554
H24 H28C 2.9638 no . 1_554
H25 P1 3.3674 no . 4_454
H25 O4 3.0459 no . 4_454
H25 O6 2.7406 no . 4_454
H25 C23 3.5815 no . 4_554
H25 H16 3.2691 no . 4_454
H25 H23 2.8055 no . 4_554
H25 H26B 3.0563 no . 4_454
H25 H28A 3.5673 no . 1_554
H25 H28C 3.5478 no . 1_554
H26A O7 3.2975 no . 3_666
H26A O34 3.5314 no . 3_666
H26A N33 3.3794 no . 3_666
H26A C1 3.1413 no . 3_666
H26A C6 3.0778 no . 3_666
H26A C9 3.0053 no . 3_666
H26A C13 3.0164 no . 3_666
H26A C14 3.1103 no . 3_666
H26A C18 3.0417 no . 3_666
H26A H9 3.5163 no . 3_666
H26A H13 3.5243 no . 3_666
H26A H18 3.5588 no . 3_666
H26A H27B 3.5832 no . 4_555
H26B C9 3.4342 no . 3_666
H26B C17 2.8600 no . 4_555
H26B C21 3.5866 no . 4_555
H26B C25 3.0174 no . 4_555
H26B H9 3.5230 no . 3_666
H26B H17 2.7974 no . 4_555
H26B H25 3.0563 no . 4_555
H27A C13 3.4120 no . 2_545
H27A H13 2.7216 no . 2_545
H27A H28A 3.4898 no . 4_454
H27B C7 3.1931 no . 4_455
H27B C13 3.4063 no . 2_545
H27B C15 3.1762 no . 4_455
H27B C24 3.5113 no . 4_455
H27B H6 3.4532 no . 2_545
H27B H13 2.9280 no . 2_545
H27B H15A 3.0988 no . 4_455
H27B H15B 2.7958 no . 4_455
H27B H26A 3.5832 no . 4_454
H27B H28A 2.7394 no . 4_454
H27C H13 3.2051 no . 2_545
H27C H15A 3.3008 no . 4_455
H27C H20 3.5179 no . 4_555
H28A C22 3.5166 no . 4_555
H28A C24 3.2546 no . 1_556
H28A C25 3.5907 no . 1_556
H28A C27 3.3754 no . 4_555
H28A H22A 2.9247 no . 4_555
H28A H24 2.9655 no . 1_556
H28A H25 3.5673 no . 1_556
H28A H27A 3.4898 no . 4_555
H28A H27B 2.7394 no . 4_555
H28B H16 3.1960 no . 4_455
H28C O7 3.2620 no . 3_666
H28C O34 3.2290 no . 3_666
H28C N33 3.5340 no . 3_666
H28C C16 3.2258 no . 4_455
H28C C21 3.5145 no . 4_455
H28C C24 3.5831 no . 1_556
H28C H16 2.5883 no . 4_455
H28C H21 3.1570 no . 4_455
H28C H24 2.9638 no . 1_556
H28C H25 3.5478 no . 1_556

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
'Benzyl 2-diethoxyphosphoryloxy-4-nitro-2,3-diphenylbutanoate'
