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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_d8v21079_0m
_database_code_depnum_ccdc_archive 'CCDC 2080219'
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H29 N2 O6 P'
_chemical_formula_weight         436.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.9945(2)
_cell_length_b                   8.9870(2)
_cell_length_c                   14.4355(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.7660(10)
_cell_angle_gamma                90
_cell_volume                     1162.84(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      4.544
_cell_measurement_theta_max      54.278

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.155
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6811
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17843
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.832
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4516
_reflns_number_gt                4195
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.992

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+0.0595P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.031(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1816 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.02(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4516
_refine_ls_number_parameters     308
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0888
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.47863(7) 0.51662(7) 0.16992(4) 0.0454(2) Uani 1 1 d . . . . .
O1 O 0.1592(2) 0.2123(2) 0.24220(13) 0.0603(5) Uani 1 1 d . . . . .
O2 O 0.4267(2) 0.4093(2) 0.45206(14) 0.0607(5) Uani 1 1 d . . . . .
O3 O 0.0847(3) 0.5100(4) 0.03144(17) 0.0953(8) Uani 1 1 d . . . . .
O4 O 0.5217(2) 0.3841(2) 0.22432(14) 0.0577(5) Uani 1 1 d . . . . .
O5 O 0.4960(2) 0.4902(2) 0.06443(12) 0.0573(5) Uani 1 1 d . . . . .
O6 O 0.5649(2) 0.6638(2) 0.19756(13) 0.0542(5) Uani 1 1 d . . . . .
N1 N 0.2550(2) 0.4093(2) 0.32965(13) 0.0395(4) Uani 1 1 d . . . . .
N2 N 0.1863(2) 0.4373(2) 0.17143(14) 0.0449(5) Uani 1 1 d . . . . .
C1 C 0.1961(3) 0.3411(3) 0.24741(16) 0.0430(5) Uani 1 1 d . . . . .
C2 C 0.2405(2) 0.5679(3) 0.34054(16) 0.0394(5) Uani 1 1 d . . . . .
C3 C 0.2547(3) 0.6531(3) 0.26656(17) 0.0437(6) Uani 1 1 d . . . . .
C4 C 0.2824(3) 0.5710(3) 0.17782(16) 0.0445(5) Uani 1 1 d . . . . .
H4 H 0.2523 0.6359 0.1250 0.053 Uiso 1 1 calc R U . . .
C5 C 0.2291(4) 0.8176(3) 0.2584(2) 0.0635(8) Uani 1 1 d . . . . .
H5A H 0.1954 0.8548 0.3154 0.095 Uiso 1 1 calc R U . . .
H5B H 0.1549 0.8373 0.2082 0.095 Uiso 1 1 calc R U . . .
H5C H 0.3207 0.8661 0.2464 0.095 Uiso 1 1 calc R U . . .
C6 C 0.0807(3) 0.4224(4) 0.09474(19) 0.0602(7) Uani 1 1 d . . . . .
C7 C -0.0337(4) 0.3046(5) 0.0939(3) 0.0835(11) Uani 1 1 d . . . . .
H7A H 0.0119 0.2096 0.0850 0.125 Uiso 1 1 calc R U . . .
H7B H -0.1091 0.3227 0.0441 0.125 Uiso 1 1 calc R U . . .
H7C H -0.0783 0.3048 0.1520 0.125 Uiso 1 1 calc R U . . .
C8 C 0.3570(3) 0.3353(3) 0.39502(17) 0.0463(6) Uani 1 1 d . . . . .
C9 C 0.3732(4) 0.1697(3) 0.3882(3) 0.0715(9) Uani 1 1 d . . . . .
H9A H 0.2802 0.1229 0.3991 0.107 Uiso 1 1 calc R U . . .
H9B H 0.4495 0.1362 0.4339 0.107 Uiso 1 1 calc R U . . .
H9C H 0.4001 0.1438 0.3273 0.107 Uiso 1 1 calc R U . . .
C10 C 0.1971(2) 0.6155(3) 0.43318(17) 0.0428(5) Uani 1 1 d . . . . .
C11 C 0.2679(3) 0.7317(3) 0.4812(2) 0.0565(7) Uani 1 1 d . . . . .
H11 H 0.3408 0.7860 0.4539 0.068 Uiso 1 1 calc R U . . .
C12 C 0.2315(4) 0.7681(5) 0.5693(2) 0.0745(10) Uani 1 1 d . . . . .
H12 H 0.2808 0.8461 0.6011 0.089 Uiso 1 1 calc R U . . .
C13 C 0.1239(4) 0.6912(5) 0.6105(2) 0.0783(10) Uani 1 1 d . . . . .
H13 H 0.1004 0.7158 0.6701 0.094 Uiso 1 1 calc R U . . .
C14 C 0.0514(4) 0.5774(5) 0.5629(2) 0.0762(10) Uani 1 1 d . . . . .
H14 H -0.0234 0.5258 0.5901 0.091 Uiso 1 1 calc R U . . .
C15 C 0.0876(3) 0.5378(4) 0.4749(2) 0.0583(7) Uani 1 1 d . . . . .
H15 H 0.0384 0.4590 0.4438 0.070 Uiso 1 1 calc R U . . .
C16 C 0.5026(4) 0.6059(3) -0.0068(2) 0.0596(7) Uani 1 1 d . . . . .
H16 H 0.4651 0.6996 0.0171 0.072 Uiso 1 1 calc R U . . .
C17 C 0.6599(4) 0.6263(6) -0.0277(3) 0.0981(13) Uani 1 1 d . . . . .
H17A H 0.7185 0.6568 0.0276 0.147 Uiso 1 1 calc R U . . .
H17B H 0.6649 0.7012 -0.0748 0.147 Uiso 1 1 calc R U . . .
H17C H 0.6980 0.5341 -0.0496 0.147 Uiso 1 1 calc R U . . .
C18 C 0.4026(5) 0.5579(5) -0.0897(2) 0.0929(12) Uani 1 1 d . . . . .
H18A H 0.4391 0.4664 -0.1136 0.139 Uiso 1 1 calc R U . . .
H18B H 0.4013 0.6333 -0.1368 0.139 Uiso 1 1 calc R U . . .
H18C H 0.3033 0.5431 -0.0716 0.139 Uiso 1 1 calc R U . . .
C19 C 0.6642(15) 0.676(2) 0.2823(12) 0.077(2) Uani 0.5 1 d D U P A 1
H19 H 0.6293 0.6082 0.3292 0.093 Uiso 0.5 1 calc R U P A 1
C20 C 0.6555(10) 0.8339(10) 0.3170(5) 0.0940(19) Uani 0.6 1 d D U P A 1
H20A H 0.6816 0.9013 0.2693 0.141 Uiso 0.6 1 calc R U P A 1
H20B H 0.7237 0.8465 0.3712 0.141 Uiso 0.6 1 calc R U P A 1
H20C H 0.5558 0.8545 0.3324 0.141 Uiso 0.6 1 calc R U P A 1
C21 C 0.8166(9) 0.6247(13) 0.2571(6) 0.109(2) Uani 0.6 1 d D U P A 1
H21A H 0.8128 0.5207 0.2419 0.163 Uiso 0.6 1 calc R U P A 1
H21B H 0.8888 0.6408 0.3090 0.163 Uiso 0.6 1 calc R U P A 1
H21C H 0.8446 0.6804 0.2045 0.163 Uiso 0.6 1 calc R U P A 1
C19' C 0.6960(16) 0.663(2) 0.2684(11) 0.079(2) Uani 0.5 1 d D U P A 2
H19' H 0.7196 0.5583 0.2828 0.095 Uiso 0.5 1 calc R U P A 2
C20' C 0.6634(14) 0.7312(18) 0.3516(8) 0.105(3) Uani 0.4 1 d D U P A 2
H20D H 0.6289 0.8308 0.3389 0.158 Uiso 0.4 1 calc R U P A 2
H20E H 0.7517 0.7340 0.3937 0.158 Uiso 0.4 1 calc R U P A 2
H20F H 0.5872 0.6756 0.3791 0.158 Uiso 0.4 1 calc R U P A 2
C21' C 0.8284(11) 0.7279(16) 0.2250(8) 0.095(3) Uani 0.4 1 d D U P A 2
H21D H 0.8037 0.8257 0.2018 0.142 Uiso 0.4 1 calc R U P A 2
H21E H 0.8538 0.6655 0.1747 0.142 Uiso 0.4 1 calc R U P A 2
H21F H 0.9117 0.7339 0.2709 0.142 Uiso 0.4 1 calc R U P A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O4 1.461(2) . ?
P1 O5 1.5619(17) . ?
P1 O6 1.568(2) . ?
P1 C4 1.844(3) . ?
O1 C1 1.205(3) . ?
O2 C8 1.195(3) . ?
O3 C6 1.209(4) . ?
O5 C16 1.467(3) . ?
O6 C19 1.457(17) . ?
O6 C19' 1.495(17) . ?
N1 C1 1.400(3) . ?
N1 C8 1.425(3) . ?
N1 C2 1.441(3) . ?
N2 C1 1.394(3) . ?
N2 C6 1.404(3) . ?
N2 C4 1.478(3) . ?
C2 C3 1.329(3) . ?
C2 C10 1.487(3) . ?
C3 C5 1.499(4) . ?
C3 C4 1.517(3) . ?
C4 H4 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.475(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.500(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.379(4) . ?
C10 C15 1.386(4) . ?
C11 C12 1.379(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.482(5) . ?
C16 C18 1.499(5) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.511(17) . ?
C19 C21 1.518(14) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C19' C20' 1.403(17) . ?
C19' C21' 1.509(15) . ?
C19' H19' 0.9800 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 P1 O5 110.88(11) . . ?
O4 P1 O6 116.57(11) . . ?
O5 P1 O6 106.78(10) . . ?
O4 P1 C4 113.25(11) . . ?
O5 P1 C4 105.94(11) . . ?
O6 P1 C4 102.54(11) . . ?
C16 O5 P1 126.05(18) . . ?
C19 O6 P1 122.1(8) . . ?
C19' O6 P1 120.9(8) . . ?
C1 N1 C8 122.3(2) . . ?
C1 N1 C2 119.6(2) . . ?
C8 N1 C2 116.7(2) . . ?
C1 N2 C6 123.7(2) . . ?
C1 N2 C4 117.18(19) . . ?
C6 N2 C4 118.7(2) . . ?
O1 C1 N2 123.2(2) . . ?
O1 C1 N1 123.8(2) . . ?
N2 C1 N1 113.0(2) . . ?
C3 C2 N1 117.8(2) . . ?
C3 C2 C10 127.4(2) . . ?
N1 C2 C10 114.6(2) . . ?
C2 C3 C5 127.4(2) . . ?
C2 C3 C4 115.6(2) . . ?
C5 C3 C4 116.7(2) . . ?
N2 C4 C3 108.19(18) . . ?
N2 C4 P1 109.79(16) . . ?
C3 C4 P1 113.97(17) . . ?
N2 C4 H4 108.2 . . ?
C3 C4 H4 108.2 . . ?
P1 C4 H4 108.2 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 N2 118.2(3) . . ?
O3 C6 C7 121.7(3) . . ?
N2 C6 C7 120.1(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 N1 117.9(2) . . ?
O2 C8 C9 123.3(3) . . ?
N1 C8 C9 118.7(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 118.6(2) . . ?
C11 C10 C2 121.7(2) . . ?
C15 C10 C2 119.7(2) . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.1(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C10 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
O5 C16 C17 109.0(3) . . ?
O5 C16 C18 107.4(3) . . ?
C17 C16 C18 113.1(3) . . ?
O5 C16 H16 109.1 . . ?
C17 C16 H16 109.1 . . ?
C18 C16 H16 109.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 C19 C20 107.6(12) . . ?
O6 C19 C21 106.2(9) . . ?
C20 C19 C21 115.9(12) . . ?
O6 C19 H19 109.0 . . ?
C20 C19 H19 109.0 . . ?
C21 C19 H19 109.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20' C19' O6 111.9(11) . . ?
C20' C19' C21' 114.4(15) . . ?
O6 C19' C21' 108.5(12) . . ?
C20' C19' H19' 107.2 . . ?
O6 C19' H19' 107.2 . . ?
C21' C19' H19' 107.2 . . ?
C19' C20' H20D 109.5 . . ?
C19' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C19' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19' C21' H21D 109.5 . . ?
C19' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C19' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?

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
O4 P1 O5 C16 -162.5(2) . . . . ?
O6 P1 O5 C16 -34.6(2) . . . . ?
C4 P1 O5 C16 74.2(2) . . . . ?
O4 P1 O6 C19 -10.3(6) . . . . ?
O5 P1 O6 C19 -134.9(6) . . . . ?
C4 P1 O6 C19 114.0(6) . . . . ?
O4 P1 O6 C19' 7.0(6) . . . . ?
O5 P1 O6 C19' -117.6(6) . . . . ?
C4 P1 O6 C19' 131.3(6) . . . . ?
C6 N2 C1 O1 28.7(4) . . . . ?
C4 N2 C1 O1 -158.2(2) . . . . ?
C6 N2 C1 N1 -152.2(2) . . . . ?
C4 N2 C1 N1 20.9(3) . . . . ?
C8 N1 C1 O1 39.0(4) . . . . ?
C2 N1 C1 O1 -155.1(3) . . . . ?
C8 N1 C1 N2 -140.1(2) . . . . ?
C2 N1 C1 N2 25.8(3) . . . . ?
C1 N1 C2 C3 -38.2(3) . . . . ?
C8 N1 C2 C3 128.5(2) . . . . ?
C1 N1 C2 C10 136.6(2) . . . . ?
C8 N1 C2 C10 -56.7(3) . . . . ?
N1 C2 C3 C5 173.4(2) . . . . ?
C10 C2 C3 C5 -0.7(4) . . . . ?
N1 C2 C3 C4 1.0(3) . . . . ?
C10 C2 C3 C4 -173.0(2) . . . . ?
C1 N2 C4 C3 -53.6(3) . . . . ?
C6 N2 C4 C3 119.8(3) . . . . ?
C1 N2 C4 P1 71.3(2) . . . . ?
C6 N2 C4 P1 -115.2(2) . . . . ?
C2 C3 C4 N2 40.9(3) . . . . ?
C5 C3 C4 N2 -132.3(2) . . . . ?
C2 C3 C4 P1 -81.5(2) . . . . ?
C5 C3 C4 P1 105.3(2) . . . . ?
O4 P1 C4 N2 -42.7(2) . . . . ?
O5 P1 C4 N2 79.04(17) . . . . ?
O6 P1 C4 N2 -169.18(16) . . . . ?
O4 P1 C4 C3 78.8(2) . . . . ?
O5 P1 C4 C3 -159.42(16) . . . . ?
O6 P1 C4 C3 -47.64(19) . . . . ?
C1 N2 C6 O3 -178.1(3) . . . . ?
C4 N2 C6 O3 8.9(4) . . . . ?
C1 N2 C6 C7 3.5(4) . . . . ?
C4 N2 C6 C7 -169.5(3) . . . . ?
C1 N1 C8 O2 163.9(2) . . . . ?
C2 N1 C8 O2 -2.4(3) . . . . ?
C1 N1 C8 C9 -15.3(4) . . . . ?
C2 N1 C8 C9 178.4(3) . . . . ?
C3 C2 C10 C11 -51.3(4) . . . . ?
N1 C2 C10 C11 134.5(2) . . . . ?
C3 C2 C10 C15 131.7(3) . . . . ?
N1 C2 C10 C15 -42.5(3) . . . . ?
C15 C10 C11 C12 0.8(4) . . . . ?
C2 C10 C11 C12 -176.2(3) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C13 C14 C15 1.3(5) . . . . ?
C13 C14 C15 C10 -1.1(5) . . . . ?
C11 C10 C15 C14 0.0(4) . . . . ?
C2 C10 C15 C14 177.1(3) . . . . ?
P1 O5 C16 C17 102.3(3) . . . . ?
P1 O5 C16 C18 -134.8(3) . . . . ?
C19' O6 C19 C20 123(7) . . . . ?
P1 O6 C19 C20 -147.2(8) . . . . ?
C19' O6 C19 C21 -2(5) . . . . ?
P1 O6 C19 C21 88.1(12) . . . . ?
C19 O6 C19' C20' -10(5) . . . . ?
P1 O6 C19' C20' -109.2(15) . . . . ?
C19 O6 C19' C21' -137(7) . . . . ?
P1 O6 C19' C21' 123.5(12) . . . . ?

_refine_diff_density_max         0.136
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.025

_shelxl_version_number           2013-4

