# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_fw_phos
_database_code_depnum_ccdc_archive 'CCDC 1562284'
_audit_update_record             
;
2017-07-14 deposited with the CCDC.
2018-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H30 N4 O2 P2'
_chemical_formula_sum            'C20 H30 N4 O2 P2'
_chemical_formula_weight         420.42

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.561(4)
_cell_length_b                   5.5343(7)
_cell_length_c                   33.019(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.037(13)
_cell_angle_gamma                90
_cell_volume                     4158.1(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.093
_shelx_estimated_absorpt_T_min   0.623
_shelx_estimated_absorpt_T_max   0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6159
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       'phi / omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26502
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.771
_diffrn_reflns_theta_max         72.280
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4075
_reflns_number_gt                3916
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 APEX 3'
_computing_cell_refinement       'Bruker APEX 3'
_computing_data_reduction        'Bruker APEX 3'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  
;
SHELXL-2014/7 (Sheldrick, 2014)
SHELXLE (C. B. Huebschle 2016)'
;
_computing_molecular_graphics    'SCHAKAL99 (E. Keller 1999)'
_computing_publication_material  'PLATON (A. L. Spek 1980-2015)'
_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)+(0.0188P)²+12.4931P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4075
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_restrained_S_all      1.246
_refine_ls_shift/su_max          0.001
_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 0.79734(2) 0.56482(9) 0.36394(2) 0.00880(13) Uani 1 1 d . . . . .
H1X H 0.8216(10) 0.203(5) 0.3538(7) 0.007(6) Uiso 1 1 d . . . . .
P2 P 0.71217(2) 0.56304(9) 0.39420(2) 0.00844(12) Uani 1 1 d . . . . .
N1 N 0.83114(7) 0.3384(3) 0.34804(5) 0.0116(3) Uani 1 1 d . . . . .
N2 N 0.67441(7) 0.3345(3) 0.40527(5) 0.0111(3) Uani 1 1 d . . . . .
H14 H 0.6845(10) 0.203(5) 0.4005(7) 0.006(6) Uiso 1 1 d . . . . .
N3 N 0.78413(7) 0.5038(3) 0.41046(5) 0.0091(3) Uani 1 1 d . . . . .
N4 N 0.72368(7) 0.5505(3) 0.34582(5) 0.0097(3) Uani 1 1 d . . . . .
C1 C 0.98365(9) 0.3654(4) 0.30369(7) 0.0176(4) Uani 1 1 d . . . . .
H1 H 1.0181 0.3699 0.2938 0.021 Uiso 1 1 calc R U . . .
C2 C 0.97369(9) 0.1722(4) 0.32787(7) 0.0171(4) Uani 1 1 d . . . . .
H4 H 1.0014 0.0439 0.3345 0.021 Uiso 1 1 calc R U . . .
C3 C 0.92329(9) 0.1661(4) 0.34245(6) 0.0139(4) Uani 1 1 d . . . . .
H3 H 0.9166 0.0336 0.3589 0.017 Uiso 1 1 calc R U . . .
C4 C 0.88249(8) 0.3548(4) 0.33289(6) 0.0108(4) Uani 1 1 d . . . . .
C5 C 0.61803(8) 0.3454(4) 0.41391(6) 0.0112(4) Uani 1 1 d . . . . .
C6 C 0.60250(9) 0.5317(4) 0.43724(6) 0.0126(4) Uani 1 1 d . . . . .
H17 H 0.6292 0.6602 0.4472 0.015 Uiso 1 1 calc R U . . .
C7 C 0.54777(9) 0.5294(4) 0.44593(7) 0.0170(4) Uani 1 1 d . . . . .
H18 H 0.5371 0.6574 0.4617 0.020 Uiso 1 1 calc R U . . .
C8 C 0.50857(9) 0.3415(4) 0.43178(7) 0.0190(5) Uani 1 1 d . . . . .
H2 H 0.4714 0.3399 0.4380 0.023 Uiso 1 1 calc R U . . .
C9 C 0.94286(9) 0.5516(4) 0.29408(6) 0.0151(4) Uani 1 1 d . . . . .
H29 H 0.9496 0.6839 0.2776 0.018 Uiso 1 1 calc R U . . .
O2X O 0.68944(6) 0.7953(3) 0.40539(4) 0.0122(3) Uani 1 1 d . . . . .
O3X O 0.82529(6) 0.7971(3) 0.35858(4) 0.0132(3) Uani 1 1 d . . . . .
C10 C 0.89222(9) 0.5468(4) 0.30828(6) 0.0123(4) Uani 1 1 d . . . . .
H28 H 0.8644 0.6741 0.3012 0.015 Uiso 1 1 calc R U . . .
C11 C 0.82221(8) 0.4123(4) 0.45093(6) 0.0105(4) Uani 1 1 d . . . . .
C12 C 0.88469(9) 0.5061(4) 0.45603(7) 0.0164(4) Uani 1 1 d . . . . .
H5 H 0.8997 0.4467 0.4328 0.025 Uiso 1 1 calc R U . . .
H7 H 0.9100 0.4485 0.4827 0.025 Uiso 1 1 calc R U . . .
H6 H 0.8844 0.6831 0.4558 0.025 Uiso 1 1 calc R U . . .
C13 C 0.79755(9) 0.5070(4) 0.48627(6) 0.0137(4) Uani 1 1 d . . . . .
H9 H 0.7974 0.6841 0.4858 0.021 Uiso 1 1 calc R U . . .
H10 H 0.8221 0.4504 0.5133 0.021 Uiso 1 1 calc R U . . .
H8 H 0.7573 0.4476 0.4824 0.021 Uiso 1 1 calc R U . . .
C14 C 0.82197(9) 0.1366(4) 0.45056(6) 0.0145(4) Uani 1 1 d . . . . .
H11 H 0.7817 0.0780 0.4467 0.022 Uiso 1 1 calc R U . . .
H13 H 0.8466 0.0763 0.4773 0.022 Uiso 1 1 calc R U . . .
H12 H 0.8375 0.0784 0.4275 0.022 Uiso 1 1 calc R U . . .
C15 C 0.57856(9) 0.1570(4) 0.39940(7) 0.0149(4) Uani 1 1 d . . . . .
H15 H 0.5889 0.0299 0.3833 0.018 Uiso 1 1 calc R U . . .
C16 C 0.52422(9) 0.1556(4) 0.40846(7) 0.0188(5) Uani 1 1 d . . . . .
H16 H 0.4975 0.0268 0.3987 0.023 Uiso 1 1 calc R U . . .
C17 C 0.68568(9) 0.6518(4) 0.30619(6) 0.0118(4) Uani 1 1 d . . . . .
C18 C 0.62319(9) 0.5604(4) 0.30198(7) 0.0173(4) Uani 1 1 d . . . . .
H21 H 0.6232 0.3834 0.3025 0.026 Uiso 1 1 calc R U . . .
H19 H 0.5974 0.6173 0.2754 0.026 Uiso 1 1 calc R U . . .
H20 H 0.6089 0.6220 0.3254 0.026 Uiso 1 1 calc R U . . .
C19 C 0.70877(10) 0.5570(4) 0.27011(6) 0.0165(4) Uani 1 1 d . . . . .
H22 H 0.7496 0.6095 0.2739 0.025 Uiso 1 1 calc R U . . .
H24 H 0.6845 0.6205 0.2435 0.025 Uiso 1 1 calc R U . . .
H23 H 0.7071 0.3800 0.2697 0.025 Uiso 1 1 calc R U . . .
C20 C 0.68685(11) 0.9279(4) 0.30660(7) 0.0199(5) Uani 1 1 d . . . . .
H25 H 0.6724 0.9873 0.3301 0.030 Uiso 1 1 calc R U . . .
H26 H 0.6616 0.9893 0.2802 0.030 Uiso 1 1 calc R U . . .
H27 H 0.7272 0.9842 0.3098 0.030 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O3X 1.4757(15) . ?
P1 N1 1.6422(18) . ?
P1 N3 1.6787(17) . ?
P1 N4 1.6845(17) . ?
P1 P2 2.4630(8) . ?
P2 O2X 1.4760(15) . ?
P2 N2 1.6414(18) . ?
P2 N3 1.6729(17) . ?
P2 N4 1.6897(17) . ?
N1 C4 1.427(3) . ?
N1 H1X 0.82(3) . ?
N2 C5 1.430(3) . ?
N2 H14 0.79(3) . ?
N3 C11 1.492(2) . ?
N4 C17 1.490(2) . ?
C1 C9 1.389(3) . ?
C1 C2 1.390(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(3) . ?
C2 H4 0.9500 . ?
C3 C4 1.399(3) . ?
C3 H3 0.9500 . ?
C4 C10 1.392(3) . ?
C5 C6 1.392(3) . ?
C5 C15 1.396(3) . ?
C6 C7 1.392(3) . ?
C6 H17 0.9500 . ?
C7 C8 1.389(3) . ?
C7 H18 0.9500 . ?
C8 C16 1.391(3) . ?
C8 H2 0.9500 . ?
C9 C10 1.391(3) . ?
C9 H29 0.9500 . ?
C10 H28 0.9500 . ?
C11 C13 1.525(3) . ?
C11 C14 1.526(3) . ?
C11 C12 1.528(3) . ?
C12 H5 0.9800 . ?
C12 H7 0.9800 . ?
C12 H6 0.9800 . ?
C13 H9 0.9800 . ?
C13 H10 0.9800 . ?
C13 H8 0.9800 . ?
C14 H11 0.9800 . ?
C14 H13 0.9800 . ?
C14 H12 0.9800 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C19 1.525(3) . ?
C17 C20 1.528(3) . ?
C17 C18 1.529(3) . ?
C18 H21 0.9800 . ?
C18 H19 0.9800 . ?
C18 H20 0.9800 . ?
C19 H22 0.9800 . ?
C19 H24 0.9800 . ?
C19 H23 0.9800 . ?
C20 H25 0.9800 . ?
C20 H26 0.9800 . ?
C20 H27 0.9800 . ?

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
O3X P1 N1 110.97(9) . . ?
O3X P1 N3 118.65(9) . . ?
N1 P1 N3 111.05(9) . . ?
O3X P1 N4 116.69(8) . . ?
N1 P1 N4 113.01(9) . . ?
N3 P1 N4 84.08(8) . . ?
O3X P1 P2 119.21(6) . . ?
N1 P1 P2 129.82(7) . . ?
N3 P1 P2 42.61(6) . . ?
N4 P1 P2 43.20(6) . . ?
O2X P2 N2 111.27(9) . . ?
O2X P2 N3 119.59(8) . . ?
N2 P2 N3 109.89(9) . . ?
O2X P2 N4 115.48(8) . . ?
N2 P2 N4 114.07(9) . . ?
N3 P2 N4 84.10(8) . . ?
O2X P2 P1 118.99(6) . . ?
N2 P2 P1 129.73(7) . . ?
N3 P2 P1 42.80(6) . . ?
N4 P2 P1 43.04(6) . . ?
C4 N1 P1 126.10(15) . . ?
C4 N1 H1X 116.5(17) . . ?
P1 N1 H1X 116.2(17) . . ?
C5 N2 P2 126.65(15) . . ?
C5 N2 H14 114.8(17) . . ?
P2 N2 H14 117.1(17) . . ?
C11 N3 P2 132.68(13) . . ?
C11 N3 P1 132.60(13) . . ?
P2 N3 P1 94.59(8) . . ?
C17 N4 P1 128.53(13) . . ?
C17 N4 P2 127.41(13) . . ?
P1 N4 P2 93.76(8) . . ?
C9 C1 C2 119.5(2) . . ?
C9 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C1 C2 C3 120.2(2) . . ?
C1 C2 H4 119.9 . . ?
C3 C2 H4 119.9 . . ?
C2 C3 C4 120.11(19) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C10 C4 C3 119.60(18) . . ?
C10 C4 N1 122.41(18) . . ?
C3 C4 N1 117.97(18) . . ?
C6 C5 C15 119.71(19) . . ?
C6 C5 N2 122.19(18) . . ?
C15 C5 N2 118.06(19) . . ?
C5 C6 C7 119.87(19) . . ?
C5 C6 H17 120.1 . . ?
C7 C6 H17 120.1 . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H18 119.7 . . ?
C6 C7 H18 119.7 . . ?
C7 C8 C16 119.4(2) . . ?
C7 C8 H2 120.3 . . ?
C16 C8 H2 120.3 . . ?
C1 C9 C10 120.8(2) . . ?
C1 C9 H29 119.6 . . ?
C10 C9 H29 119.6 . . ?
C9 C10 C4 119.80(19) . . ?
C9 C10 H28 120.1 . . ?
C4 C10 H28 120.1 . . ?
N3 C11 C13 107.99(16) . . ?
N3 C11 C14 109.40(16) . . ?
C13 C11 C14 110.40(17) . . ?
N3 C11 C12 108.76(16) . . ?
C13 C11 C12 110.25(17) . . ?
C14 C11 C12 109.99(17) . . ?
C11 C12 H5 109.5 . . ?
C11 C12 H7 109.5 . . ?
H5 C12 H7 109.5 . . ?
C11 C12 H6 109.5 . . ?
H5 C12 H6 109.5 . . ?
H7 C12 H6 109.5 . . ?
C11 C13 H9 109.5 . . ?
C11 C13 H10 109.5 . . ?
H9 C13 H10 109.5 . . ?
C11 C13 H8 109.5 . . ?
H9 C13 H8 109.5 . . ?
H10 C13 H8 109.5 . . ?
C11 C14 H11 109.5 . . ?
C11 C14 H13 109.5 . . ?
H11 C14 H13 109.5 . . ?
C11 C14 H12 109.5 . . ?
H11 C14 H12 109.5 . . ?
H13 C14 H12 109.5 . . ?
C16 C15 C5 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C5 C15 H15 120.0 . . ?
C15 C16 C8 120.5(2) . . ?
C15 C16 H16 119.8 . . ?
C8 C16 H16 119.8 . . ?
N4 C17 C19 107.56(16) . . ?
N4 C17 C20 111.29(17) . . ?
C19 C17 C20 109.98(18) . . ?
N4 C17 C18 107.48(16) . . ?
C19 C17 C18 110.22(17) . . ?
C20 C17 C18 110.25(18) . . ?
C17 C18 H21 109.5 . . ?
C17 C18 H19 109.5 . . ?
H21 C18 H19 109.5 . . ?
C17 C18 H20 109.5 . . ?
H21 C18 H20 109.5 . . ?
H19 C18 H20 109.5 . . ?
C17 C19 H22 109.5 . . ?
C17 C19 H24 109.5 . . ?
H22 C19 H24 109.5 . . ?
C17 C19 H23 109.5 . . ?
H22 C19 H23 109.5 . . ?
H24 C19 H23 109.5 . . ?
C17 C20 H25 109.5 . . ?
C17 C20 H26 109.5 . . ?
H25 C20 H26 109.5 . . ?
C17 C20 H27 109.5 . . ?
H25 C20 H27 109.5 . . ?
H26 C20 H27 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
O3X P1 N1 C4 2.99(19) . . . . ?
N3 P1 N1 C4 -131.26(16) . . . . ?
N4 P1 N1 C4 136.25(16) . . . . ?
P2 P1 N1 C4 -176.36(13) . . . . ?
O2X P2 N2 C5 15.86(19) . . . . ?
N3 P2 N2 C5 150.65(16) . . . . ?
N4 P2 N2 C5 -116.94(17) . . . . ?
P1 P2 N2 C5 -164.90(13) . . . . ?
O2X P2 N3 C11 81.9(2) . . . . ?
N2 P2 N3 C11 -48.6(2) . . . . ?
N4 P2 N3 C11 -162.12(19) . . . . ?
P1 P2 N3 C11 -176.2(2) . . . . ?
O2X P2 N3 P1 -101.95(9) . . . . ?
N2 P2 N3 P1 127.56(9) . . . . ?
N4 P2 N3 P1 14.06(8) . . . . ?
O3X P1 N3 C11 -80.67(19) . . . . ?
N1 P1 N3 C11 49.7(2) . . . . ?
N4 P1 N3 C11 162.08(19) . . . . ?
P2 P1 N3 C11 176.2(2) . . . . ?
O3X P1 N3 P2 103.15(9) . . . . ?
N1 P1 N3 P2 -126.51(9) . . . . ?
N4 P1 N3 P2 -14.11(8) . . . . ?
O3X P1 N4 C17 40.95(19) . . . . ?
N1 P1 N4 C17 -89.48(18) . . . . ?
N3 P1 N4 C17 160.13(18) . . . . ?
P2 P1 N4 C17 146.2(2) . . . . ?
O3X P1 N4 P2 -105.22(9) . . . . ?
N1 P1 N4 P2 124.34(9) . . . . ?
N3 P1 N4 P2 13.95(8) . . . . ?
O2X P2 N4 C17 -40.71(19) . . . . ?
N2 P2 N4 C17 90.07(18) . . . . ?
N3 P2 N4 C17 -160.76(17) . . . . ?
P1 P2 N4 C17 -146.8(2) . . . . ?
O2X P2 N4 P1 106.05(9) . . . . ?
N2 P2 N4 P1 -123.18(9) . . . . ?
N3 P2 N4 P1 -14.00(8) . . . . ?
C9 C1 C2 C3 -0.2(3) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C10 0.8(3) . . . . ?
C2 C3 C4 N1 179.11(18) . . . . ?
P1 N1 C4 C10 -37.0(3) . . . . ?
P1 N1 C4 C3 144.78(16) . . . . ?
P2 N2 C5 C6 -38.7(3) . . . . ?
P2 N2 C5 C15 143.55(17) . . . . ?
C15 C5 C6 C7 -0.1(3) . . . . ?
N2 C5 C6 C7 -177.84(19) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C6 C7 C8 C16 -0.5(3) . . . . ?
C2 C1 C9 C10 -0.1(3) . . . . ?
C1 C9 C10 C4 0.8(3) . . . . ?
C3 C4 C10 C9 -1.2(3) . . . . ?
N1 C4 C10 C9 -179.37(18) . . . . ?
P2 N3 C11 C13 -32.9(2) . . . . ?
P1 N3 C11 C13 152.25(15) . . . . ?
P2 N3 C11 C14 87.3(2) . . . . ?
P1 N3 C11 C14 -87.6(2) . . . . ?
P2 N3 C11 C12 -152.57(16) . . . . ?
P1 N3 C11 C12 32.6(2) . . . . ?
C6 C5 C15 C16 -0.3(3) . . . . ?
N2 C5 C15 C16 177.53(19) . . . . ?
C5 C15 C16 C8 0.3(3) . . . . ?
C7 C8 C16 C15 0.1(3) . . . . ?
P1 N4 C17 C19 54.1(2) . . . . ?
P2 N4 C17 C19 -170.32(14) . . . . ?
P1 N4 C17 C20 -66.5(2) . . . . ?
P2 N4 C17 C20 69.2(2) . . . . ?
P1 N4 C17 C18 172.72(14) . . . . ?
P2 N4 C17 C18 -51.6(2) . . . . ?

_refine_diff_density_max         0.387
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_fwfr22
_database_code_depnum_ccdc_archive 'CCDC 1562289'
_audit_update_record             
;
2017-07-14 deposited with the CCDC.
2018-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H30 N4 P2 S2'
_chemical_formula_sum            'C20 H30 N4 P2 S2'
_chemical_formula_weight         452.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.3034(3)
_cell_length_b                   17.1558(3)
_cell_length_c                   17.7407(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4657.68(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.471
_shelx_estimated_absorpt_T_min   0.337
_shelx_estimated_absorpt_T_max   0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4766
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       'phi / omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29498
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.605
_diffrn_reflns_theta_max         78.884
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4751
_reflns_number_gt                4445
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 APEX 3'
_computing_cell_refinement       'Bruker APEX 3'
_computing_data_reduction        'Bruker APEX 3'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  
;
SHELXL-2014/7 (Sheldrick, 2014)
SHELXLE (C. B. Huebschle 2016)'
;
_computing_molecular_graphics    'SCHAKAL99 (E. Keller 1999)'
_computing_publication_material  'PLATON (A. L. Spek 1980-2015)'
_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)+(0.0363P)²+2.7286P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4751
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0752
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_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
P001 P 0.42189(2) 0.35032(2) 0.66676(2) 0.01056(9) Uani 1 1 d . . . . .
H1X H 0.4622(13) 0.4557(10) 0.6187(10) 0.021(5) Uiso 1 1 d . . . . .
S002 S 0.31478(2) 0.29104(2) 0.66389(2) 0.01455(9) Uani 1 1 d . . . . .
H2X H 0.6824(13) 0.3679(11) 0.7632(11) 0.024(5) Uiso 1 1 d . . . . .
P003 P 0.56003(2) 0.31940(2) 0.73655(2) 0.01189(9) Uani 1 1 d . . . . .
S004 S 0.58592(2) 0.22941(2) 0.79737(2) 0.02026(10) Uani 1 1 d . . . . .
N005 N 0.51894(7) 0.30807(6) 0.64854(6) 0.0122(2) Uani 1 1 d . . . . .
N006 N 0.46824(8) 0.37176(6) 0.75071(6) 0.0122(2) Uani 1 1 d . . . . .
N007 N 0.64506(8) 0.37819(7) 0.73384(7) 0.0143(2) Uani 1 1 d . . . . .
N008 N 0.41745(8) 0.43001(7) 0.61366(7) 0.0137(2) Uani 1 1 d . . . . .
C009 C 0.64325(9) 0.45701(8) 0.70769(8) 0.0133(3) Uani 1 1 d . . . . .
C00A C 0.62204(9) 0.47389(8) 0.63319(8) 0.0156(3) Uani 1 1 d . . . . .
H00A H 0.6118 0.4328 0.5984 0.019 Uiso 1 1 calc R U . . .
C00B C 0.27248(10) 0.44233(9) 0.55427(8) 0.0187(3) Uani 1 1 d . . . . .
H00B H 0.2707 0.3879 0.5446 0.022 Uiso 1 1 calc R U . . .
C00C C 0.34683(10) 0.55551(8) 0.60347(8) 0.0187(3) Uani 1 1 d . . . . .
H00C H 0.3958 0.5781 0.6280 0.022 Uiso 1 1 calc R U . . .
C00D C 0.34381(9) 0.47517(8) 0.59128(7) 0.0143(3) Uani 1 1 d . . . . .
C00E C 0.42836(9) 0.40464(9) 0.82051(8) 0.0161(3) Uani 1 1 d . . . . .
C00F C 0.64498(10) 0.25046(9) 0.58408(9) 0.0242(3) Uani 1 1 d . . . . .
H00D H 0.6635 0.2151 0.5438 0.036 Uiso 1 1 calc R U . . .
H00E H 0.6681 0.2320 0.6324 0.036 Uiso 1 1 calc R U . . .
H00F H 0.6673 0.3029 0.5739 0.036 Uiso 1 1 calc R U . . .
C00G C 0.66356(10) 0.51753(8) 0.75714(8) 0.0185(3) Uani 1 1 d . . . . .
H00G H 0.6799 0.5062 0.8076 0.022 Uiso 1 1 calc R U . . .
C00H C 0.54520(10) 0.25266(8) 0.58751(8) 0.0171(3) Uani 1 1 d . . . . .
C00I C 0.50839(11) 0.28336(9) 0.51334(8) 0.0239(3) Uani 1 1 d . . . . .
H00H H 0.5272 0.2495 0.4719 0.036 Uiso 1 1 calc R U . . .
H00I H 0.5299 0.3364 0.5046 0.036 Uiso 1 1 calc R U . . .
H00J H 0.4444 0.2839 0.5158 0.036 Uiso 1 1 calc R U . . .
C00J C 0.61592(10) 0.55131(9) 0.60985(9) 0.0215(3) Uani 1 1 d . . . . .
H00K H 0.5988 0.5630 0.5596 0.026 Uiso 1 1 calc R U . . .
C00K C 0.27805(11) 0.60239(9) 0.57969(9) 0.0247(3) Uani 1 1 d . . . . .
H00L H 0.2803 0.6571 0.5878 0.030 Uiso 1 1 calc R U . . .
C00L C 0.50135(10) 0.42694(9) 0.87509(8) 0.0204(3) Uani 1 1 d . . . . .
H00M H 0.5365 0.3808 0.8867 0.031 Uiso 1 1 calc R U . . .
H00N H 0.4758 0.4476 0.9217 0.031 Uiso 1 1 calc R U . . .
H00O H 0.5385 0.4668 0.8519 0.031 Uiso 1 1 calc R U . . .
C00M C 0.65996(11) 0.59422(9) 0.73259(9) 0.0259(3) Uani 1 1 d . . . . .
H00P H 0.6749 0.6353 0.7661 0.031 Uiso 1 1 calc R U . . .
C00N C 0.20402(11) 0.48985(10) 0.53163(9) 0.0246(3) Uani 1 1 d . . . . .
H00Q H 0.1548 0.4675 0.5071 0.030 Uiso 1 1 calc R U . . .
C00O C 0.37750(11) 0.47741(9) 0.79789(9) 0.0249(3) Uani 1 1 d . . . . .
H00R H 0.3329 0.4635 0.7606 0.037 Uiso 1 1 calc R U . . .
H00S H 0.4177 0.5157 0.7760 0.037 Uiso 1 1 calc R U . . .
H00T H 0.3492 0.4998 0.8425 0.037 Uiso 1 1 calc R U . . .
C00P C 0.63472(12) 0.61133(9) 0.65956(10) 0.0277(4) Uani 1 1 d . . . . .
H00U H 0.6303 0.6640 0.6435 0.033 Uiso 1 1 calc R U . . .
C00Q C 0.36864(11) 0.34398(10) 0.85702(9) 0.0261(4) Uani 1 1 d . . . . .
H00V H 0.3241 0.3275 0.8207 0.039 Uiso 1 1 calc R U . . .
H00W H 0.3401 0.3668 0.9013 0.039 Uiso 1 1 calc R U . . .
H00X H 0.4034 0.2988 0.8725 0.039 Uiso 1 1 calc R U . . .
C00R C 0.20645(11) 0.56973(10) 0.54437(9) 0.0268(4) Uani 1 1 d . . . . .
H00Y H 0.1591 0.6017 0.5288 0.032 Uiso 1 1 calc R U . . .
C00S C 0.50930(11) 0.17102(8) 0.60465(10) 0.0240(3) Uani 1 1 d . . . . .
H00Z H 0.4455 0.1734 0.6085 0.036 Uiso 1 1 calc R U . . .
H010 H 0.5338 0.1523 0.6524 0.036 Uiso 1 1 calc R U . . .
H011 H 0.5257 0.1353 0.5640 0.036 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 N008 1.6615(12) . ?
P001 N005 1.6839(11) . ?
P001 N006 1.6900(11) . ?
P001 S002 1.9297(5) . ?
P001 P003 2.5067(5) . ?
P003 N007 1.6471(12) . ?
P003 N006 1.6862(12) . ?
P003 N005 1.6945(12) . ?
P003 S004 1.9247(5) . ?
N005 C00H 1.4958(17) . ?
N006 C00E 1.4914(17) . ?
N007 C009 1.4298(17) . ?
N007 H2X 0.79(2) . ?
N008 C00D 1.4241(18) . ?
N008 H1X 0.820(19) . ?
C009 C00A 1.391(2) . ?
C009 C00G 1.3943(19) . ?
C00A C00J 1.395(2) . ?
C00A H00A 0.9500 . ?
C00B C00N 1.387(2) . ?
C00B C00D 1.393(2) . ?
C00B H00B 0.9500 . ?
C00C C00K 1.390(2) . ?
C00C C00D 1.3959(19) . ?
C00C H00C 0.9500 . ?
C00E C00O 1.525(2) . ?
C00E C00L 1.527(2) . ?
C00E C00Q 1.529(2) . ?
C00F C00H 1.529(2) . ?
C00F H00D 0.9800 . ?
C00F H00E 0.9800 . ?
C00F H00F 0.9800 . ?
C00G C00M 1.387(2) . ?
C00G H00G 0.9500 . ?
C00H C00I 1.525(2) . ?
C00H C00S 1.535(2) . ?
C00I H00H 0.9800 . ?
C00I H00I 0.9800 . ?
C00I H00J 0.9800 . ?
C00J C00P 1.386(2) . ?
C00J H00K 0.9500 . ?
C00K C00R 1.381(3) . ?
C00K H00L 0.9500 . ?
C00L H00M 0.9800 . ?
C00L H00N 0.9800 . ?
C00L H00O 0.9800 . ?
C00M C00P 1.384(2) . ?
C00M H00P 0.9500 . ?
C00N C00R 1.389(2) . ?
C00N H00Q 0.9500 . ?
C00O H00R 0.9800 . ?
C00O H00S 0.9800 . ?
C00O H00T 0.9800 . ?
C00P H00U 0.9500 . ?
C00Q H00V 0.9800 . ?
C00Q H00W 0.9800 . ?
C00Q H00X 0.9800 . ?
C00R H00Y 0.9500 . ?
C00S H00Z 0.9800 . ?
C00S H010 0.9800 . ?
C00S H011 0.9800 . ?

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
N008 P001 N005 106.34(6) . . ?
N008 P001 N006 109.74(6) . . ?
N005 P001 N006 83.84(6) . . ?
N008 P001 S002 112.57(5) . . ?
N005 P001 S002 121.15(4) . . ?
N006 P001 S002 119.63(4) . . ?
N008 P001 P003 119.25(5) . . ?
N005 P001 P003 42.26(4) . . ?
N006 P001 P003 42.00(4) . . ?
S002 P001 P003 128.16(2) . . ?
N007 P003 N006 109.65(6) . . ?
N007 P003 N005 109.66(6) . . ?
N006 P003 N005 83.63(5) . . ?
N007 P003 S004 110.18(5) . . ?
N006 P003 S004 121.02(4) . . ?
N005 P003 S004 120.07(4) . . ?
N007 P003 P001 121.48(5) . . ?
N006 P003 P001 42.12(4) . . ?
N005 P003 P001 41.94(4) . . ?
S004 P003 P001 128.34(2) . . ?
C00H N005 P001 130.50(9) . . ?
C00H N005 P003 129.80(9) . . ?
P001 N005 P003 95.80(6) . . ?
C00E N006 P003 131.77(9) . . ?
C00E N006 P001 129.96(10) . . ?
P003 N006 P001 95.89(6) . . ?
C009 N007 P003 124.98(10) . . ?
C009 N007 H2X 116.0(14) . . ?
P003 N007 H2X 114.4(14) . . ?
C00D N008 P001 129.65(10) . . ?
C00D N008 H1X 113.5(12) . . ?
P001 N008 H1X 110.3(12) . . ?
C00A C009 C00G 119.64(13) . . ?
C00A C009 N007 120.64(12) . . ?
C00G C009 N007 119.72(13) . . ?
C009 C00A C00J 119.74(13) . . ?
C009 C00A H00A 120.1 . . ?
C00J C00A H00A 120.1 . . ?
C00N C00B C00D 119.39(14) . . ?
C00N C00B H00B 120.3 . . ?
C00D C00B H00B 120.3 . . ?
C00K C00C C00D 119.94(15) . . ?
C00K C00C H00C 120.0 . . ?
C00D C00C H00C 120.0 . . ?
C00B C00D C00C 119.89(13) . . ?
C00B C00D N008 122.11(12) . . ?
C00C C00D N008 117.89(13) . . ?
N006 C00E C00O 107.46(11) . . ?
N006 C00E C00L 108.78(12) . . ?
C00O C00E C00L 109.58(12) . . ?
N006 C00E C00Q 109.81(12) . . ?
C00O C00E C00Q 111.33(13) . . ?
C00L C00E C00Q 109.82(12) . . ?
C00H C00F H00D 109.5 . . ?
C00H C00F H00E 109.5 . . ?
H00D C00F H00E 109.5 . . ?
C00H C00F H00F 109.5 . . ?
H00D C00F H00F 109.5 . . ?
H00E C00F H00F 109.5 . . ?
C00M C00G C009 120.00(14) . . ?
C00M C00G H00G 120.0 . . ?
C009 C00G H00G 120.0 . . ?
N005 C00H C00I 107.81(11) . . ?
N005 C00H C00F 108.23(11) . . ?
C00I C00H C00F 110.07(13) . . ?
N005 C00H C00S 109.90(12) . . ?
C00I C00H C00S 110.72(13) . . ?
C00F C00H C00S 110.05(12) . . ?
C00H C00I H00H 109.5 . . ?
C00H C00I H00I 109.5 . . ?
H00H C00I H00I 109.5 . . ?
C00H C00I H00J 109.5 . . ?
H00H C00I H00J 109.5 . . ?
H00I C00I H00J 109.5 . . ?
C00P C00J C00A 120.31(14) . . ?
C00P C00J H00K 119.8 . . ?
C00A C00J H00K 119.8 . . ?
C00R C00K C00C 120.24(15) . . ?
C00R C00K H00L 119.9 . . ?
C00C C00K H00L 119.9 . . ?
C00E C00L H00M 109.5 . . ?
C00E C00L H00N 109.5 . . ?
H00M C00L H00N 109.5 . . ?
C00E C00L H00O 109.5 . . ?
H00M C00L H00O 109.5 . . ?
H00N C00L H00O 109.5 . . ?
C00P C00M C00G 120.42(14) . . ?
C00P C00M H00P 119.8 . . ?
C00G C00M H00P 119.8 . . ?
C00B C00N C00R 120.82(15) . . ?
C00B C00N H00Q 119.6 . . ?
C00R C00N H00Q 119.6 . . ?
C00E C00O H00R 109.5 . . ?
C00E C00O H00S 109.5 . . ?
H00R C00O H00S 109.5 . . ?
C00E C00O H00T 109.5 . . ?
H00R C00O H00T 109.5 . . ?
H00S C00O H00T 109.5 . . ?
C00M C00P C00J 119.75(14) . . ?
C00M C00P H00U 120.1 . . ?
C00J C00P H00U 120.1 . . ?
C00E C00Q H00V 109.5 . . ?
C00E C00Q H00W 109.5 . . ?
H00V C00Q H00W 109.5 . . ?
C00E C00Q H00X 109.5 . . ?
H00V C00Q H00X 109.5 . . ?
H00W C00Q H00X 109.5 . . ?
C00K C00R C00N 119.69(14) . . ?
C00K C00R H00Y 120.2 . . ?
C00N C00R H00Y 120.2 . . ?
C00H C00S H00Z 109.5 . . ?
C00H C00S H010 109.5 . . ?
H00Z C00S H010 109.5 . . ?
C00H C00S H011 109.5 . . ?
H00Z C00S H011 109.5 . . ?
H010 C00S H011 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
N008 P001 N005 C00H -85.34(13) . . . . ?
N006 P001 N005 C00H 165.85(13) . . . . ?
S002 P001 N005 C00H 44.80(14) . . . . ?
P003 P001 N005 C00H 158.90(15) . . . . ?
N008 P001 N005 P003 115.76(6) . . . . ?
N006 P001 N005 P003 6.95(5) . . . . ?
S002 P001 N005 P003 -114.10(5) . . . . ?
N007 P003 N005 C00H 85.28(13) . . . . ?
N006 P003 N005 C00H -166.10(13) . . . . ?
S004 P003 N005 C00H -43.78(13) . . . . ?
P001 P003 N005 C00H -159.13(15) . . . . ?
N007 P003 N005 P001 -115.60(6) . . . . ?
N006 P003 N005 P001 -6.97(6) . . . . ?
S004 P003 N005 P001 115.35(5) . . . . ?
N007 P003 N006 C00E -81.15(13) . . . . ?
N005 P003 N006 C00E 170.21(13) . . . . ?
S004 P003 N006 C00E 48.80(13) . . . . ?
P001 P003 N006 C00E 163.26(15) . . . . ?
N007 P003 N006 P001 115.59(6) . . . . ?
N005 P003 N006 P001 6.94(6) . . . . ?
S004 P003 N006 P001 -114.47(5) . . . . ?
N008 P001 N006 C00E 84.10(12) . . . . ?
N005 P001 N006 C00E -170.71(12) . . . . ?
S002 P001 N006 C00E -48.22(13) . . . . ?
P003 P001 N006 C00E -163.73(15) . . . . ?
N008 P001 N006 P003 -112.17(6) . . . . ?
N005 P001 N006 P003 -6.99(6) . . . . ?
S002 P001 N006 P003 115.50(5) . . . . ?
N006 P003 N007 C009 -30.57(13) . . . . ?
N005 P003 N007 C009 59.58(13) . . . . ?
S004 P003 N007 C009 -166.14(10) . . . . ?
P001 P003 N007 C009 14.61(13) . . . . ?
N005 P001 N008 C00D 161.11(12) . . . . ?
N006 P001 N008 C00D -109.67(13) . . . . ?
S002 P001 N008 C00D 26.22(14) . . . . ?
P003 P001 N008 C00D -154.93(11) . . . . ?
P003 N007 C009 C00A -62.90(17) . . . . ?
P003 N007 C009 C00G 117.59(14) . . . . ?
C00G C009 C00A C00J -4.0(2) . . . . ?
N007 C009 C00A C00J 176.47(13) . . . . ?
C00N C00B C00D C00C -1.7(2) . . . . ?
C00N C00B C00D N008 -177.83(13) . . . . ?
C00K C00C C00D C00B 1.0(2) . . . . ?
C00K C00C C00D N008 177.32(13) . . . . ?
P001 N008 C00D C00B -55.15(19) . . . . ?
P001 N008 C00D C00C 128.61(13) . . . . ?
P003 N006 C00E C00O 151.00(11) . . . . ?
P001 N006 C00E C00O -50.95(16) . . . . ?
P003 N006 C00E C00L 32.44(17) . . . . ?
P001 N006 C00E C00L -169.51(10) . . . . ?
P003 N006 C00E C00Q -87.77(15) . . . . ?
P001 N006 C00E C00Q 70.29(16) . . . . ?
C00A C009 C00G C00M 2.0(2) . . . . ?
N007 C009 C00G C00M -178.52(14) . . . . ?
P001 N005 C00H C00I 45.51(17) . . . . ?
P003 N005 C00H C00I -162.28(11) . . . . ?
P001 N005 C00H C00F 164.53(11) . . . . ?
P003 N005 C00H C00F -43.25(17) . . . . ?
P001 N005 C00H C00S -75.26(16) . . . . ?
P003 N005 C00H C00S 76.96(15) . . . . ?
C009 C00A C00J C00P 2.9(2) . . . . ?
C00D C00C C00K C00R 0.3(2) . . . . ?
C009 C00G C00M C00P 1.2(2) . . . . ?
C00D C00B C00N C00R 1.0(2) . . . . ?
C00G C00M C00P C00J -2.3(3) . . . . ?
C00A C00J C00P C00M 0.2(3) . . . . ?
C00C C00K C00R C00N -1.0(2) . . . . ?
C00B C00N C00R C00K 0.3(2) . . . . ?

_refine_diff_density_max         0.262
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_fwfr6
_database_code_depnum_ccdc_archive 'CCDC 1562285'
_audit_update_record             
;
2017-07-14 deposited with the CCDC.
2018-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H34 N4 O2 P2 S'
_chemical_formula_sum            'C21 H34 N4 O2 P2 S'
_chemical_formula_weight         468.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.6468(5)
_cell_length_b                   14.6286(3)
_cell_length_c                   16.9134(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.6360(10)
_cell_angle_gamma                90
_cell_volume                     4943.3(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.580
_shelx_estimated_absorpt_T_min   0.698
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  .5476
_exptl_absorpt_correction_T_max  .7536
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       'phi / omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53551
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.745
_diffrn_reflns_theta_max         72.174
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9700
_reflns_number_gt                8244
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 APEX 3'
_computing_cell_refinement       'Bruker APEX 3'
_computing_data_reduction        'Bruker APEX 3'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  
;
SHELXL-2014/7 (Sheldrick, 2014)
SHELXLE (C. B. Huebschle 2016)'
;
_computing_molecular_graphics    'SCHAKAL99 (E. Keller 1999)'
_computing_publication_material  'PLATON (A. L. Spek 1980-2015)'
_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)+(0.0483P)²+9.7690P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9700
_refine_ls_number_parameters     607
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1317
_refine_ls_wR_factor_gt          0.1249
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.98632(3) 0.27941(4) 0.74756(4) 0.01573(14) Uani 1 1 d . . . . .
H1Y H 1.1025(15) 0.117(2) 0.754(2) 0.019(8) Uiso 1 1 d . . . . .
C1 C 0.89859(13) 0.18049(19) 0.79919(16) 0.0201(5) Uani 1 1 d . . . . .
P3 P 0.51356(3) 0.31701(4) 0.76968(4) 0.01870(15) Uani 1 1 d . . . . .
H3Y H 0.5513(17) 0.445(2) 0.799(2) 0.025(9) Uiso 1 1 d . . . . .
C3 C 0.82554(16) 0.0751(2) 0.8304(2) 0.0356(7) Uani 1 1 d . . . . .
H3 H 0.8178 0.0160 0.8480 0.043 Uiso 1 1 calc R U . . .
P2 P 1.08056(3) 0.25015(4) 0.70110(4) 0.01640(14) Uani 1 1 d . . . . .
H2Y H 0.9826(16) 0.157(2) 0.806(2) 0.017(8) Uiso 1 1 d . . . . .
C2 C 0.88645(15) 0.09449(19) 0.82381(19) 0.0265(6) Uani 1 1 d . . . . .
H2 H 0.9198 0.0484 0.8363 0.032 Uiso 1 1 calc R U . . .
P4 P 0.42059(3) 0.34439(4) 0.62853(5) 0.02078(16) Uani 1 1 d . . . . .
H4Y H 0.4363(17) 0.477(2) 0.615(2) 0.020(9) Uiso 1 1 d . . . . .
C4 C 0.77664(15) 0.1409(2) 0.8115(2) 0.0333(7) Uani 1 1 d . . . . .
H4 H 0.7350 0.1275 0.8156 0.040 Uiso 1 1 calc R U . . .
S005 S 1.11716(4) 0.33049(5) 0.64102(5) 0.03092(18) Uani 1 1 d . . . . .
C5 C 0.78868(15) 0.2263(2) 0.7867(2) 0.0319(7) Uani 1 1 d . . . . .
H5 H 0.7551 0.2720 0.7741 0.038 Uiso 1 1 calc R U . . .
S006 S 0.35584(4) 0.25963(6) 0.55737(7) 0.0503(3) Uani 1 1 d . . . . .
C6 C 0.84893(14) 0.2472(2) 0.77972(18) 0.0266(6) Uani 1 1 d . . . . .
H6 H 0.8563 0.3063 0.7618 0.032 Uiso 1 1 calc R U . . .
O3 O 0.53506(10) 0.22941(13) 0.81757(12) 0.0249(4) Uani 1 1 d . . . . .
C7 C 1.11612(14) 0.3331(2) 0.86807(17) 0.0229(6) Uani 1 1 d . . . . .
O1 O 0.94668(9) 0.36468(13) 0.73919(12) 0.0213(4) Uani 1 1 d . . . . .
C8 C 1.08555(16) 0.3315(2) 0.93540(18) 0.0317(7) Uani 1 1 d . . . . .
H8A H 1.0410 0.3595 0.9119 0.048 Uiso 1 1 calc R U . . .
H8B H 1.1142 0.3658 0.9860 0.048 Uiso 1 1 calc R U . . .
H8C H 1.0817 0.2681 0.9516 0.048 Uiso 1 1 calc R U . . .
O4 O 0.48290(11) 0.06130(14) 0.79019(13) 0.0285(5) Uani 1 1 d . . . . .
H4X H 0.4961(19) 0.115(3) 0.794(2) 0.043 Uiso 1 1 d . U . . .
C9 C 1.18346(16) 0.2855(3) 0.9007(2) 0.0391(8) Uani 1 1 d . . . . .
H9A H 1.2018 0.2860 0.8559 0.059 Uiso 1 1 calc R U . . .
H9B H 1.1780 0.2222 0.9157 0.059 Uiso 1 1 calc R U . . .
H9C H 1.2142 0.3175 0.9515 0.059 Uiso 1 1 calc R U . . .
O2 O 0.94471(11) 0.53906(15) 0.67541(14) 0.0290(5) Uani 1 1 d . . . . .
H2X H 0.9463(19) 0.488(3) 0.694(2) 0.044 Uiso 1 1 d . U . . .
N00B N 0.50317(10) 0.32052(15) 0.66656(13) 0.0170(4) Uani 1 1 d . . . . .
N00C N 0.99651(10) 0.23816(15) 0.66146(13) 0.0180(4) Uani 1 1 d . . . . .
N00D N 0.96194(12) 0.19770(17) 0.79576(15) 0.0204(5) Uani 1 1 d . . . . .
N00E N 1.06964(10) 0.28353(15) 0.79080(13) 0.0170(4) Uani 1 1 d . . . . .
N00F N 0.41284(12) 0.44799(16) 0.58831(16) 0.0215(5) Uani 1 1 d . . . . .
N00G N 1.11781(11) 0.15005(16) 0.72607(14) 0.0194(5) Uani 1 1 d . . . . .
N00H N 0.43384(12) 0.34885(17) 0.73402(16) 0.0276(5) Uani 1 1 d . . . . .
N00I N 0.56147(16) 0.40147(17) 0.82099(16) 0.0352(7) Uani 1 1 d . . . . .
C15 C 1.17907(14) -0.0409(2) 0.63281(17) 0.0247(6) Uani 1 1 d . . . . .
H15 H 1.1695 -0.1039 0.6203 0.030 Uiso 1 1 calc R U . . .
C14 C 1.23115(14) -0.0006(2) 0.61725(18) 0.0264(6) Uani 1 1 d . . . . .
H14 H 1.2568 -0.0352 0.5932 0.032 Uiso 1 1 calc R U . . .
C13 C 1.24531(14) 0.0905(2) 0.63721(18) 0.0254(6) Uani 1 1 d . . . . .
H13 H 1.2808 0.1187 0.6264 0.030 Uiso 1 1 calc R U . . .
C16 C 1.14071(13) 0.00967(19) 0.66654(17) 0.0216(6) Uani 1 1 d . . . . .
H16 H 1.1044 -0.0183 0.6757 0.026 Uiso 1 1 calc R U . . .
C10 C 1.12351(18) 0.4325(2) 0.8443(2) 0.0359(7) Uani 1 1 d . . . . .
H10A H 1.1441 0.4338 0.8020 0.054 Uiso 1 1 calc R U . . .
H10B H 1.1518 0.4659 0.8957 0.054 Uiso 1 1 calc R U . . .
H10C H 1.0793 0.4613 0.8202 0.054 Uiso 1 1 calc R U . . .
C11 C 1.15540(13) 0.10132(18) 0.68686(16) 0.0177(5) Uani 1 1 d . . . . .
C12 C 1.20849(13) 0.14145(19) 0.67275(17) 0.0224(6) Uani 1 1 d . . . . .
H12 H 1.2195 0.2037 0.6874 0.027 Uiso 1 1 calc R U . . .
C17 C 0.94801(14) 0.2036(2) 0.57783(17) 0.0263(6) Uani 1 1 d . . . . .
C18 C 0.88137(15) 0.1855(2) 0.58538(19) 0.0327(7) Uani 1 1 d . . . . .
H18A H 0.8663 0.2411 0.6050 0.049 Uiso 1 1 calc R U . . .
H18B H 0.8867 0.1361 0.6267 0.049 Uiso 1 1 calc R U . . .
H18C H 0.8481 0.1675 0.5293 0.049 Uiso 1 1 calc R U . . .
C19 C 0.9394(2) 0.2737(3) 0.5102(2) 0.0605(12) Uani 1 1 d . . . . .
H19A H 0.9073 0.2514 0.4551 0.091 Uiso 1 1 calc R U . . .
H19B H 0.9826 0.2851 0.5059 0.091 Uiso 1 1 calc R U . . .
H19C H 0.9227 0.3306 0.5253 0.091 Uiso 1 1 calc R U . . .
C01J C 0.97567(17) 0.1132(3) 0.5581(2) 0.0468(9) Uani 1 1 d . . . . .
H01A H 0.9436 0.0876 0.5044 0.070 Uiso 1 1 calc R U . . .
H01B H 0.9826 0.0697 0.6048 0.070 Uiso 1 1 calc R U . . .
H01C H 1.0184 0.1247 0.5524 0.070 Uiso 1 1 calc R U . . .
C01K C 0.9152(2) 0.5327(3) 0.5844(2) 0.0548(10) Uani 1 1 d . . . . .
H01D H 0.9115 0.5939 0.5595 0.082 Uiso 1 1 calc R U . . .
H01E H 0.8706 0.5054 0.5669 0.082 Uiso 1 1 calc R U . . .
H01F H 0.9434 0.4944 0.5643 0.082 Uiso 1 1 calc R U . . .
C29 C 0.52971(19) 0.1766(2) 0.6089(2) 0.0380(8) Uani 1 1 d . . . . .
H29A H 0.4826 0.1676 0.5714 0.057 Uiso 1 1 calc R U . . .
H29B H 0.5388 0.1471 0.6642 0.057 Uiso 1 1 calc R U . . .
H29C H 0.5583 0.1496 0.5821 0.057 Uiso 1 1 calc R U . . .
C28 C 0.52760(18) 0.3273(2) 0.5371(2) 0.0363(7) Uani 1 1 d . . . . .
H28A H 0.5543 0.3009 0.5073 0.054 Uiso 1 1 calc R U . . .
H28B H 0.5378 0.3925 0.5471 0.054 Uiso 1 1 calc R U . . .
H28C H 0.4799 0.3194 0.5019 0.054 Uiso 1 1 calc R U . . .
C27 C 0.54439(14) 0.2790(2) 0.62251(19) 0.0259(6) Uani 1 1 d . . . . .
C26 C 0.64473(15) 0.33587(19) 0.95368(18) 0.0257(6) Uani 1 1 d . . . . .
H26 H 0.6354 0.2756 0.9312 0.031 Uiso 1 1 calc R U . . .
C25 C 0.69291(14) 0.3508(2) 1.03522(18) 0.0267(6) Uani 1 1 d . . . . .
H25 H 0.7160 0.3001 1.0686 0.032 Uiso 1 1 calc R U . . .
C24 C 0.70794(15) 0.4380(2) 1.06878(18) 0.0276(6) Uani 1 1 d . . . . .
H24 H 0.7413 0.4473 1.1244 0.033 Uiso 1 1 calc R U . . .
C23 C 0.67373(15) 0.5115(2) 1.02019(19) 0.0274(6) Uani 1 1 d . . . . .
H23 H 0.6838 0.5716 1.0426 0.033 Uiso 1 1 calc R U . . .
C22 C 0.62483(15) 0.49826(19) 0.93910(18) 0.0248(6) Uani 1 1 d . . . . .
H22 H 0.6012 0.5492 0.9065 0.030 Uiso 1 1 calc R U . . .
C21 C 0.61027(15) 0.41027(18) 0.90530(16) 0.0225(6) Uani 1 1 d . . . . .
C37 C 0.39092(19) 0.3774(2) 0.7807(3) 0.0410(9) Uani 1 1 d . . . . .
C36 C 0.32628(17) 0.4543(2) 0.44371(19) 0.0336(7) Uani 1 1 d . . . . .
H36 H 0.3443 0.4010 0.4285 0.040 Uiso 1 1 calc R U . . .
C35 C 0.27070(19) 0.4973(3) 0.3840(2) 0.0463(9) Uani 1 1 d . . . . .
H35 H 0.2511 0.4735 0.3274 0.056 Uiso 1 1 calc R U . . .
C34 C 0.24351(18) 0.5742(2) 0.4056(2) 0.0444(9) Uani 1 1 d . . . . .
H34 H 0.2045 0.6018 0.3648 0.053 Uiso 1 1 calc R U . . .
C33 C 0.27328(16) 0.6106(2) 0.4866(2) 0.0355(7) Uani 1 1 d . . . . .
H33 H 0.2554 0.6641 0.5015 0.043 Uiso 1 1 calc R U . . .
C32 C 0.32971(15) 0.56889(19) 0.54661(18) 0.0269(6) Uani 1 1 d . . . . .
H32 H 0.3508 0.5948 0.6021 0.032 Uiso 1 1 calc R U . . .
C31 C 0.35512(13) 0.48971(18) 0.52570(17) 0.0207(5) Uani 1 1 d . . . . .
C30 C 0.61783(16) 0.2933(3) 0.6800(2) 0.0419(8) Uani 1 1 d . . . . .
H30A H 0.6462 0.2664 0.6528 0.063 Uiso 1 1 calc R U . . .
H30B H 0.6273 0.2638 0.7355 0.063 Uiso 1 1 calc R U . . .
H30C H 0.6272 0.3589 0.6886 0.063 Uiso 1 1 calc R U . . .
C38 C 0.42786(19) 0.0644(2) 0.8156(3) 0.0511(10) Uani 1 1 d . . . . .
H38A H 0.3912 0.0988 0.7732 0.077 Uiso 1 1 calc R U . . .
H38B H 0.4414 0.0945 0.8715 0.077 Uiso 1 1 calc R U . . .
H38C H 0.4129 0.0020 0.8198 0.077 Uiso 1 1 calc R U . . .
C81A C 0.3533(4) 0.4609(5) 0.7464(4) 0.0361(16) Uani 0.5 1 d . . P . .
H81A H 0.3224 0.4505 0.6872 0.054 Uiso 0.5 1 calc R U P . .
H81B H 0.3844 0.5102 0.7480 0.054 Uiso 0.5 1 calc R U P . .
H81C H 0.3278 0.4781 0.7812 0.054 Uiso 0.5 1 calc R U P . .
C81B C 0.3563(8) 0.2983(9) 0.7921(11) 0.095(7) Uani 0.5 1 d . . P . .
H81D H 0.3888 0.2505 0.8215 0.143 Uiso 0.5 1 calc R U P . .
H81E H 0.3259 0.2757 0.7361 0.143 Uiso 0.5 1 calc R U P . .
H81F H 0.3305 0.3144 0.8267 0.143 Uiso 0.5 1 calc R U P . .
C82B C 0.3961(4) 0.4734(4) 0.7939(5) 0.0396(16) Uani 0.5 1 d . . P . .
H82A H 0.3597 0.4946 0.8101 0.059 Uiso 0.5 1 calc R U P . .
H82B H 0.3931 0.5039 0.7410 0.059 Uiso 0.5 1 calc R U P . .
H82C H 0.4392 0.4879 0.8398 0.059 Uiso 0.5 1 calc R U P . .
C82A C 0.3852(12) 0.3128(8) 0.8362(12) 0.146(10) Uani 0.5 1 d . . P . .
H82D H 0.4284 0.3053 0.8841 0.219 Uiso 0.5 1 calc R U P . .
H82E H 0.3716 0.2544 0.8060 0.219 Uiso 0.5 1 calc R U P . .
H82F H 0.3514 0.3324 0.8580 0.219 Uiso 0.5 1 calc R U P . .
C83A C 0.4447(3) 0.4067(5) 0.8807(4) 0.0352(15) Uani 0.5 1 d . . P . .
H83A H 0.4192 0.4241 0.9153 0.053 Uiso 0.5 1 calc R U P . .
H83B H 0.4723 0.4584 0.8770 0.053 Uiso 0.5 1 calc R U P . .
H83C H 0.4736 0.3546 0.9074 0.053 Uiso 0.5 1 calc R U P . .
C83B C 0.3096(4) 0.3711(6) 0.6984(7) 0.065(3) Uani 0.5 1 d . . P . .
H83D H 0.3008 0.3084 0.6765 0.097 Uiso 0.5 1 calc R U P . .
H83E H 0.3068 0.4127 0.6518 0.097 Uiso 0.5 1 calc R U P . .
H83F H 0.2762 0.3888 0.7216 0.097 Uiso 0.5 1 calc R U P . .


_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 O1 1.4897(19) . ?
P1 N00D 1.644(2) . ?
P1 N00E 1.666(2) . ?
P1 N00C 1.668(2) . ?
P1 P2 2.4893(9) . ?
C1 C2 1.382(4) . ?
C1 C6 1.394(4) . ?
C1 N00D 1.417(3) . ?
P3 O3 1.4914(19) . ?
P3 N00I 1.632(3) . ?
P3 N00H 1.661(2) . ?
P3 N00B 1.671(2) . ?
P3 P4 2.4922(9) . ?
C3 C4 1.374(5) . ?
C3 C2 1.394(4) . ?
C3 H3 0.9500 . ?
P2 N00G 1.646(2) . ?
P2 N00C 1.689(2) . ?
P2 N00E 1.695(2) . ?
P2 S005 1.9134(10) . ?
C2 H2 0.9500 . ?
P4 N00F 1.643(2) . ?
P4 N00B 1.687(2) . ?
P4 N00H 1.696(3) . ?
P4 S006 1.9110(11) . ?
C4 C5 1.375(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N00E 1.495(3) . ?
C7 C9 1.515(4) . ?
C7 C8 1.522(4) . ?
C7 C10 1.532(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O4 C38 1.415(4) . ?
O4 H4X 0.83(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O2 C01K 1.424(4) . ?
O2 H2X 0.81(4) . ?
N00B C27 1.494(3) . ?
N00C C17 1.489(3) . ?
N00D H2Y 0.73(3) . ?
N00F C31 1.427(3) . ?
N00F H4Y 0.68(3) . ?
N00G C11 1.423(3) . ?
N00G H1Y 0.83(3) . ?
N00H C37 1.492(4) . ?
N00I C21 1.417(4) . ?
N00I H3Y 0.73(4) . ?
C15 C14 1.384(4) . ?
C15 C16 1.388(4) . ?
C15 H15 0.9500 . ?
C14 C13 1.380(4) . ?
C14 H14 0.9500 . ?
C13 C12 1.386(4) . ?
C13 H13 0.9500 . ?
C16 C11 1.390(4) . ?
C16 H16 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.391(4) . ?
C12 H12 0.9500 . ?
C17 C19 1.494(5) . ?
C17 C18 1.519(4) . ?
C17 C01J 1.540(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C01J H01A 0.9800 . ?
C01J H01B 0.9800 . ?
C01J H01C 0.9800 . ?
C01K H01D 0.9800 . ?
C01K H01E 0.9800 . ?
C01K H01F 0.9800 . ?
C29 C27 1.531(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 C27 1.520(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 C30 1.525(4) . ?
C26 C25 1.389(4) . ?
C26 C21 1.393(4) . ?
C26 H26 0.9500 . ?
C25 C24 1.384(4) . ?
C25 H25 0.9500 . ?
C24 C23 1.382(4) . ?
C24 H24 0.9500 . ?
C23 C22 1.386(4) . ?
C23 H23 0.9500 . ?
C22 C21 1.394(4) . ?
C22 H22 0.9500 . ?
C37 C82A 1.370(11) . ?
C37 C82B 1.419(7) . ?
C37 C81B 1.432(11) . ?
C37 C81A 1.459(7) . ?
C37 C83A 1.697(7) . ?
C37 C83B 1.778(10) . ?
C36 C31 1.384(4) . ?
C36 C35 1.389(5) . ?
C36 H36 0.9500 . ?
C35 C34 1.383(5) . ?
C35 H35 0.9500 . ?
C34 C33 1.376(5) . ?
C34 H34 0.9500 . ?
C33 C32 1.393(4) . ?
C33 H33 0.9500 . ?
C32 C31 1.385(4) . ?
C32 H32 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C81A H81A 0.9800 . ?
C81A H81B 0.9800 . ?
C81A H81C 0.9800 . ?
C81B H81D 0.9800 . ?
C81B H81E 0.9800 . ?
C81B H81F 0.9800 . ?
C82B H82A 0.9800 . ?
C82B H82B 0.9800 . ?
C82B H82C 0.9800 . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 0.9800 . ?
C83A H83A 0.9800 . ?
C83A H83B 0.9800 . ?
C83A H83C 0.9800 . ?
C83B H83D 0.9800 . ?
C83B H83E 0.9800 . ?
C83B H83F 0.9800 . ?

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
O1 P1 N00D 111.89(12) . . ?
O1 P1 N00E 119.88(11) . . ?
N00D P1 N00E 107.97(12) . . ?
O1 P1 N00C 119.01(11) . . ?
N00D P1 N00C 110.22(12) . . ?
N00E P1 N00C 84.93(10) . . ?
O1 P1 P2 128.76(8) . . ?
N00D P1 P2 119.34(9) . . ?
N00E P1 P2 42.66(7) . . ?
N00C P1 P2 42.45(7) . . ?
C2 C1 C6 119.3(3) . . ?
C2 C1 N00D 118.2(3) . . ?
C6 C1 N00D 122.4(3) . . ?
O3 P3 N00I 111.11(12) . . ?
O3 P3 N00H 120.11(12) . . ?
N00I P3 N00H 109.85(15) . . ?
O3 P3 N00B 118.80(11) . . ?
N00I P3 N00B 109.54(13) . . ?
N00H P3 N00B 84.76(11) . . ?
O3 P3 P4 128.79(8) . . ?
N00I P3 P4 120.09(10) . . ?
N00H P3 P4 42.60(9) . . ?
N00B P3 P4 42.33(7) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
N00G P2 N00C 110.85(12) . . ?
N00G P2 N00E 104.47(11) . . ?
N00C P2 N00E 83.41(10) . . ?
N00G P2 S005 114.87(9) . . ?
N00C P2 S005 117.13(8) . . ?
N00E P2 S005 121.83(8) . . ?
N00G P2 P1 116.86(9) . . ?
N00C P2 P1 41.80(7) . . ?
N00E P2 P1 41.77(7) . . ?
S005 P2 P1 128.26(4) . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
N00F P4 N00B 105.85(12) . . ?
N00F P4 N00H 110.43(13) . . ?
N00B P4 N00H 83.20(11) . . ?
N00F P4 S006 113.85(10) . . ?
N00B P4 S006 121.23(9) . . ?
N00H P4 S006 118.27(10) . . ?
N00F P4 P3 117.45(10) . . ?
N00B P4 P3 41.85(7) . . ?
N00H P4 P3 41.51(8) . . ?
S006 P4 P3 128.69(4) . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
N00E C7 C9 108.9(2) . . ?
N00E C7 C8 107.8(2) . . ?
C9 C7 C8 110.8(3) . . ?
N00E C7 C10 109.5(2) . . ?
C9 C7 C10 110.4(3) . . ?
C8 C7 C10 109.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C38 O4 H4X 104(3) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C01K O2 H2X 107(3) . . ?
C27 N00B P3 129.92(18) . . ?
C27 N00B P4 129.99(18) . . ?
P3 N00B P4 95.82(11) . . ?
C17 N00C P1 132.13(18) . . ?
C17 N00C P2 132.12(18) . . ?
P1 N00C P2 95.75(11) . . ?
C1 N00D P1 130.5(2) . . ?
C1 N00D H2Y 111(3) . . ?
P1 N00D H2Y 116(3) . . ?
C7 N00E P1 130.68(18) . . ?
C7 N00E P2 130.07(17) . . ?
P1 N00E P2 95.57(11) . . ?
C31 N00F P4 128.5(2) . . ?
C31 N00F H4Y 116(3) . . ?
P4 N00F H4Y 111(3) . . ?
C11 N00G P2 129.59(19) . . ?
C11 N00G H1Y 113(2) . . ?
P2 N00G H1Y 114(2) . . ?
C37 N00H P3 131.1(2) . . ?
C37 N00H P4 132.9(2) . . ?
P3 N00H P4 95.89(12) . . ?
C21 N00I P3 132.8(2) . . ?
C21 N00I H3Y 113(3) . . ?
P3 N00I H3Y 113(3) . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C13 C14 C15 119.0(3) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C16 C11 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 119.4(2) . . ?
C16 C11 N00G 118.7(2) . . ?
C12 C11 N00G 121.8(2) . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N00C C17 C19 109.2(3) . . ?
N00C C17 C18 108.9(2) . . ?
C19 C17 C18 110.0(3) . . ?
N00C C17 C01J 107.9(2) . . ?
C19 C17 C01J 111.6(3) . . ?
C18 C17 C01J 109.2(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C01J H01A 109.5 . . ?
C17 C01J H01B 109.5 . . ?
H01A C01J H01B 109.5 . . ?
C17 C01J H01C 109.5 . . ?
H01A C01J H01C 109.5 . . ?
H01B C01J H01C 109.5 . . ?
O2 C01K H01D 109.5 . . ?
O2 C01K H01E 109.5 . . ?
H01D C01K H01E 109.5 . . ?
O2 C01K H01F 109.5 . . ?
H01D C01K H01F 109.5 . . ?
H01E C01K H01F 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N00B C27 C28 108.4(2) . . ?
N00B C27 C30 107.6(2) . . ?
C28 C27 C30 110.6(3) . . ?
N00B C27 C29 110.1(2) . . ?
C28 C27 C29 110.5(3) . . ?
C30 C27 C29 109.6(3) . . ?
C25 C26 C21 119.2(3) . . ?
C25 C26 H26 120.4 . . ?
C21 C26 H26 120.4 . . ?
C24 C25 C26 121.4(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C23 C24 C25 119.0(3) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C26 C21 C22 119.7(3) . . ?
C26 C21 N00I 122.9(2) . . ?
C22 C21 N00I 117.4(3) . . ?
C82A C37 C82B 126.7(8) . . ?
C82A C37 C81B 32.9(12) . . ?
C82B C37 C81B 142.4(6) . . ?
C82A C37 C81A 131.7(7) . . ?
C82B C37 C81A 39.9(4) . . ?
C81B C37 C81A 119.3(8) . . ?
C82A C37 N00H 114.1(5) . . ?
C82B C37 N00H 109.4(4) . . ?
C81B C37 N00H 108.1(5) . . ?
C81A C37 N00H 112.9(3) . . ?
C82A C37 C83A 72.6(11) . . ?
C82B C37 C83A 67.1(5) . . ?
C81B C37 C83A 105.3(8) . . ?
C81A C37 C83A 104.4(4) . . ?
N00H C37 C83A 105.7(3) . . ?
C82A C37 C83B 100.2(11) . . ?
C82B C37 C83B 99.7(5) . . ?
C81B C37 C83B 69.6(8) . . ?
C81A C37 C83B 59.9(5) . . ?
N00H C37 C83B 101.6(4) . . ?
C83A C37 C83B 152.3(4) . . ?
C31 C36 C35 119.3(3) . . ?
C31 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C34 C35 C36 120.9(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C33 C34 C35 119.6(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C36 C31 C32 119.9(3) . . ?
C36 C31 N00F 120.8(3) . . ?
C32 C31 N00F 119.2(2) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C38 H38A 109.5 . . ?
O4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C81A H81A 109.5 . . ?
C37 C81A H81B 109.5 . . ?
H81A C81A H81B 109.5 . . ?
C37 C81A H81C 109.5 . . ?
H81A C81A H81C 109.5 . . ?
H81B C81A H81C 109.5 . . ?
C37 C81B H81D 109.5 . . ?
C37 C81B H81E 109.5 . . ?
H81D C81B H81E 109.5 . . ?
C37 C81B H81F 109.5 . . ?
H81D C81B H81F 109.5 . . ?
H81E C81B H81F 109.5 . . ?
C37 C82B H82A 109.5 . . ?
C37 C82B H82B 109.5 . . ?
H82A C82B H82B 109.5 . . ?
C37 C82B H82C 109.5 . . ?
H82A C82B H82C 109.5 . . ?
H82B C82B H82C 109.5 . . ?
C37 C82A H82D 109.5 . . ?
C37 C82A H82E 109.5 . . ?
H82D C82A H82E 109.5 . . ?
C37 C82A H82F 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
C37 C83A H83A 109.5 . . ?
C37 C83A H83B 109.5 . . ?
H83A C83A H83B 109.5 . . ?
C37 C83A H83C 109.5 . . ?
H83A C83A H83C 109.5 . . ?
H83B C83A H83C 109.5 . . ?
C37 C83B H83D 109.5 . . ?
C37 C83B H83E 109.5 . . ?
H83D C83B H83E 109.5 . . ?
C37 C83B H83F 109.5 . . ?
H83D C83B H83F 109.5 . . ?
H83E C83B H83F 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
C6 C1 C2 C3 -1.0(4) . . . . ?
N00D C1 C2 C3 178.2(3) . . . . ?
C4 C3 C2 C1 0.7(5) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 C1 -0.8(5) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
N00D C1 C6 C5 -178.2(3) . . . . ?
O3 P3 N00B C27 -40.8(3) . . . . ?
N00I P3 N00B C27 88.3(3) . . . . ?
N00H P3 N00B C27 -162.4(2) . . . . ?
P4 P3 N00B C27 -158.1(3) . . . . ?
O3 P3 N00B P4 117.26(12) . . . . ?
N00I P3 N00B P4 -113.60(14) . . . . ?
N00H P3 N00B P4 -4.37(12) . . . . ?
N00F P4 N00B C27 -88.3(2) . . . . ?
N00H P4 N00B C27 162.3(2) . . . . ?
S006 P4 N00B C27 43.3(3) . . . . ?
P3 P4 N00B C27 158.0(3) . . . . ?
N00F P4 N00B P3 113.66(13) . . . . ?
N00H P4 N00B P3 4.29(11) . . . . ?
S006 P4 N00B P3 -114.75(9) . . . . ?
O1 P1 N00C C17 -62.4(3) . . . . ?
N00D P1 N00C C17 68.8(3) . . . . ?
N00E P1 N00C C17 176.1(3) . . . . ?
P2 P1 N00C C17 -179.4(3) . . . . ?
O1 P1 N00C P2 117.03(12) . . . . ?
N00D P1 N00C P2 -111.78(12) . . . . ?
N00E P1 N00C P2 -4.48(11) . . . . ?
N00G P2 N00C C17 -73.2(3) . . . . ?
N00E P2 N00C C17 -176.2(3) . . . . ?
S005 P2 N00C C17 61.3(3) . . . . ?
P1 P2 N00C C17 179.4(3) . . . . ?
N00G P2 N00C P1 107.42(12) . . . . ?
N00E P2 N00C P1 4.42(11) . . . . ?
S005 P2 N00C P1 -118.08(9) . . . . ?
C2 C1 N00D P1 162.4(2) . . . . ?
C6 C1 N00D P1 -18.4(4) . . . . ?
O1 P1 N00D C1 28.4(3) . . . . ?
N00E P1 N00D C1 162.4(2) . . . . ?
N00C P1 N00D C1 -106.5(3) . . . . ?
P2 P1 N00D C1 -152.4(2) . . . . ?
C9 C7 N00E P1 156.7(2) . . . . ?
C8 C7 N00E P1 36.4(3) . . . . ?
C10 C7 N00E P1 -82.4(3) . . . . ?
C9 C7 N00E P2 -50.4(3) . . . . ?
C8 C7 N00E P2 -170.7(2) . . . . ?
C10 C7 N00E P2 70.5(3) . . . . ?
O1 P1 N00E C7 43.3(3) . . . . ?
N00D P1 N00E C7 -86.4(2) . . . . ?
N00C P1 N00E C7 164.0(2) . . . . ?
P2 P1 N00E C7 159.5(3) . . . . ?
O1 P1 N00E P2 -116.24(12) . . . . ?
N00D P1 N00E P2 114.09(12) . . . . ?
N00C P1 N00E P2 4.46(11) . . . . ?
N00G P2 N00E C7 86.0(2) . . . . ?
N00C P2 N00E C7 -164.1(2) . . . . ?
S005 P2 N00E C7 -46.2(3) . . . . ?
P1 P2 N00E C7 -159.7(3) . . . . ?
N00G P2 N00E P1 -114.31(12) . . . . ?
N00C P2 N00E P1 -4.42(11) . . . . ?
S005 P2 N00E P1 113.52(9) . . . . ?
N00B P4 N00F C31 158.0(2) . . . . ?
N00H P4 N00F C31 -113.5(3) . . . . ?
S006 P4 N00F C31 22.4(3) . . . . ?
P3 P4 N00F C31 -158.5(2) . . . . ?
N00C P2 N00G C11 111.0(2) . . . . ?
N00E P2 N00G C11 -160.6(2) . . . . ?
S005 P2 N00G C11 -24.6(3) . . . . ?
P1 P2 N00G C11 156.5(2) . . . . ?
O3 P3 N00H C37 67.5(3) . . . . ?
N00I P3 N00H C37 -63.2(3) . . . . ?
N00B P3 N00H C37 -172.1(3) . . . . ?
P4 P3 N00H C37 -176.5(3) . . . . ?
O3 P3 N00H P4 -116.05(12) . . . . ?
N00I P3 N00H P4 113.25(14) . . . . ?
N00B P3 N00H P4 4.35(12) . . . . ?
N00F P4 N00H C37 67.6(3) . . . . ?
N00B P4 N00H C37 172.1(3) . . . . ?
S006 P4 N00H C37 -66.0(3) . . . . ?
P3 P4 N00H C37 176.4(4) . . . . ?
N00F P4 N00H P3 -108.75(13) . . . . ?
N00B P4 N00H P3 -4.32(12) . . . . ?
S006 P4 N00H P3 117.60(10) . . . . ?
O3 P3 N00I C21 -12.2(4) . . . . ?
N00H P3 N00I C21 123.2(3) . . . . ?
N00B P3 N00I C21 -145.4(3) . . . . ?
P4 P3 N00I C21 169.1(3) . . . . ?
C16 C15 C14 C13 1.2(4) . . . . ?
C15 C14 C13 C12 0.3(4) . . . . ?
C14 C15 C16 C11 -1.4(4) . . . . ?
C15 C16 C11 C12 0.2(4) . . . . ?
C15 C16 C11 N00G -176.3(2) . . . . ?
P2 N00G C11 C16 -131.2(2) . . . . ?
P2 N00G C11 C12 52.4(4) . . . . ?
C14 C13 C12 C11 -1.5(4) . . . . ?
C16 C11 C12 C13 1.2(4) . . . . ?
N00G C11 C12 C13 177.6(2) . . . . ?
P1 N00C C17 C19 104.9(3) . . . . ?
P2 N00C C17 C19 -74.3(4) . . . . ?
P1 N00C C17 C18 -15.2(4) . . . . ?
P2 N00C C17 C18 165.6(2) . . . . ?
P1 N00C C17 C01J -133.7(3) . . . . ?
P2 N00C C17 C01J 47.1(4) . . . . ?
P3 N00B C27 C28 -161.5(2) . . . . ?
P4 N00B C27 C28 47.5(3) . . . . ?
P3 N00B C27 C30 -41.9(3) . . . . ?
P4 N00B C27 C30 167.1(2) . . . . ?
P3 N00B C27 C29 77.5(3) . . . . ?
P4 N00B C27 C29 -73.5(3) . . . . ?
C21 C26 C25 C24 -0.9(4) . . . . ?
C26 C25 C24 C23 0.6(4) . . . . ?
C25 C24 C23 C22 0.3(4) . . . . ?
C24 C23 C22 C21 -0.8(4) . . . . ?
C25 C26 C21 C22 0.3(4) . . . . ?
C25 C26 C21 N00I 178.6(3) . . . . ?
C23 C22 C21 C26 0.5(4) . . . . ?
C23 C22 C21 N00I -177.9(3) . . . . ?
P3 N00I C21 C26 24.3(5) . . . . ?
P3 N00I C21 C22 -157.4(3) . . . . ?
P3 N00H C37 C82A -58.9(12) . . . . ?
P4 N00H C37 C82A 125.9(12) . . . . ?
P3 N00H C37 C82B 89.5(5) . . . . ?
P4 N00H C37 C82B -85.7(5) . . . . ?
P3 N00H C37 C81B -93.6(9) . . . . ?
P4 N00H C37 C81B 91.2(9) . . . . ?
P3 N00H C37 C81A 132.2(4) . . . . ?
P4 N00H C37 C81A -43.0(6) . . . . ?
P3 N00H C37 C83A 18.7(4) . . . . ?
P4 N00H C37 C83A -156.5(3) . . . . ?
P3 N00H C37 C83B -165.7(4) . . . . ?
P4 N00H C37 C83B 19.0(5) . . . . ?
C31 C36 C35 C34 -0.7(6) . . . . ?
C36 C35 C34 C33 2.3(6) . . . . ?
C35 C34 C33 C32 -1.2(5) . . . . ?
C34 C33 C32 C31 -1.4(5) . . . . ?
C35 C36 C31 C32 -1.9(5) . . . . ?
C35 C36 C31 N00F -179.1(3) . . . . ?
C33 C32 C31 C36 3.0(4) . . . . ?
C33 C32 C31 N00F -179.8(3) . . . . ?
P4 N00F C31 C36 -62.1(4) . . . . ?
P4 N00F C31 C32 120.7(3) . . . . ?

_refine_diff_density_max         0.715
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_fwfr11
_database_code_depnum_ccdc_archive 'CCDC 1562287'
_audit_update_record             
;
2017-07-14 deposited with the CCDC.
2018-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H36 F12 N4 O4 P2 S'
_chemical_formula_weight         814.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.0313(4)
_cell_length_b                   21.6500(6)
_cell_length_c                   12.1766(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3698.98(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.504
_shelx_estimated_absorpt_T_min   0.520
_shelx_estimated_absorpt_T_max   0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5822
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       'phi / omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26645
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.754
_diffrn_reflns_theta_max         66.792
_diffrn_reflns_theta_full        66.792
_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 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             6394
_reflns_number_gt                6172
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_max     0.942
_reflns_Friedel_fraction_full    0.942

_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 APEX 3'
_computing_cell_refinement       'Bruker APEX 3'
_computing_data_reduction        'Bruker APEX 3'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  
;
SHELXL-2014/7 (Sheldrick, 2014)
SHELXLE (C. B. Huebschle 2016)'
;
_computing_molecular_graphics    'SCHAKAL99 (E. Keller 1999)'
_computing_publication_material  'PLATON (A. L. Spek 1980-2015)'
_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)+(0.0704P)²+3.2729P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2671 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.046(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6394
_refine_ls_number_parameters     493
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1129
_refine_ls_wR_factor_gt          0.1115
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_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
S003 S 0.56638(8) 0.29656(5) 0.70982(10) 0.0289(3) Uani 1 1 d . . . . .
P1 P 0.47146(7) 0.28409(4) 0.59916(9) 0.0173(2) Uani 1 1 d . . . . .
P2 P 0.48412(6) 0.23064(4) 0.41887(8) 0.0177(2) Uani 1 1 d . . . . .
F1 F 0.1744(3) 0.50519(14) 0.6144(3) 0.0577(10) Uani 1 1 d . . . . .
F2 F 0.1411(5) 0.5253(3) 0.7781(5) 0.121(3) Uani 1 1 d . . . . .
F3 F 0.2674(4) 0.55995(15) 0.7075(6) 0.102(2) Uani 1 1 d . . . . .
F4 F 0.3033(3) 0.4125(3) 1.0797(3) 0.100(2) Uani 1 1 d . . . . .
F5 F 0.4469(3) 0.42333(19) 1.0340(3) 0.0580(10) Uani 1 1 d . . . . .
F6 F 0.3931(4) 0.33394(18) 1.0408(3) 0.0803(16) Uani 1 1 d . . . . .
F7 F 0.1284(4) 0.2543(3) 0.0773(5) 0.105(2) Uani 1 1 d . . . . .
F8 F 0.1964(4) 0.2386(4) -0.0807(5) 0.139(3) Uani 1 1 d . . . . .
F9 F 0.1258(3) 0.1682(3) 0.0081(5) 0.0966(19) Uani 1 1 d . . . . .
F10 F 0.5308(4) 0.1430(5) -0.0792(5) 0.108(3) Uani 0.75 1 d . . P . .
F11 F 0.4559(6) 0.0755(4) -0.0628(7) 0.113(3) Uani 0.75 1 d . . P . .
F12 F 0.5041(7) 0.0512(4) 0.0489(10) 0.137(4) Uani 0.75 1 d . . P . .
F13 F 0.5823(5) 0.1099(4) 0.0552(5) 0.095(3) Uani 0.75 1 d . . P . .
O1 O 0.5666(2) 0.19849(14) 0.3693(3) 0.0251(7) Uani 1 1 d . . . . .
O2 O 0.7717(2) 0.06247(14) 0.3861(3) 0.0345(8) Uani 1 1 d . . . . .
O3 O 0.7415(3) -0.03116(16) 0.3170(4) 0.0468(10) Uani 1 1 d . . . . .
O4 O 0.7527(2) 0.18757(14) 0.4287(3) 0.0206(6) Uani 1 1 d . . . . .
N1 N 0.4960(2) 0.30214(15) 0.4668(3) 0.0180(7) Uani 1 1 d . . . . .
N2 N 0.4507(2) 0.21313(15) 0.5465(3) 0.0172(7) Uani 1 1 d . . . . .
N3 N 0.3652(2) 0.31269(16) 0.6302(3) 0.0202(7) Uani 1 1 d D . . . .
N4 N 0.3907(2) 0.22806(17) 0.3378(3) 0.0221(7) Uani 1 1 d D . . . .
C1 C 0.3782(3) 0.20609(18) 0.2301(3) 0.0206(8) Uani 1 1 d . . . . .
C00H C 0.2924(3) 0.41031(19) 0.6744(4) 0.0233(9) Uani 1 1 d . . . . .
H00H H 0.2771 0.4154 0.5989 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2928(3) 0.2207(2) 0.1789(4) 0.0252(9) Uani 1 1 d . . . . .
H2 H 0.2466 0.2450 0.2161 0.030 Uiso 1 1 calc R U . . .
C3 C 0.2751(4) 0.1999(2) 0.0732(4) 0.0352(11) Uani 1 1 d . . . . .
C4 C 0.3423(4) 0.1642(3) 0.0168(4) 0.0419(13) Uani 1 1 d . . . . .
H4 H 0.3302 0.1502 -0.0558 0.050 Uiso 1 1 calc R U . . .
C5 C 0.4265(4) 0.1499(2) 0.0691(4) 0.0368(12) Uani 1 1 d . . . . .
C6 C 0.4459(3) 0.1700(2) 0.1747(4) 0.0290(10) Uani 1 1 d . . . . .
H6 H 0.5044 0.1594 0.2093 0.035 Uiso 1 1 calc R U . . .
C7 C 0.5006(5) 0.1116(3) 0.0103(6) 0.0595(19) Uani 1 1 d . . . . .
C8 C 0.1834(5) 0.2166(4) 0.0179(5) 0.0613(19) Uani 1 1 d . . . . .
C9 C 0.6491(3) 0.3528(3) 0.4306(5) 0.0408(13) Uani 1 1 d . . . . .
H9A H 0.6719 0.3138 0.3990 0.061 Uiso 1 1 calc R U . . .
H9B H 0.6647 0.3540 0.5090 0.061 Uiso 1 1 calc R U . . .
H9C H 0.6801 0.3875 0.3932 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5410(3) 0.35743(19) 0.4157(4) 0.0245(9) Uani 1 1 d . . . . .
C11 C 0.5015(4) 0.4148(2) 0.4732(4) 0.0301(10) Uani 1 1 d . . . . .
H11A H 0.5324 0.4517 0.4434 0.045 Uiso 1 1 calc R U . . .
H11B H 0.5142 0.4120 0.5522 0.045 Uiso 1 1 calc R U . . .
H11C H 0.4326 0.4173 0.4608 0.045 Uiso 1 1 calc R U . . .
C12 C 0.5160(3) 0.3578(2) 0.2941(4) 0.0319(10) Uani 1 1 d . . . . .
H12A H 0.5456 0.3937 0.2588 0.048 Uiso 1 1 calc R U . . .
H12B H 0.4467 0.3601 0.2855 0.048 Uiso 1 1 calc R U . . .
H12C H 0.5397 0.3198 0.2597 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3973(3) 0.10720(19) 0.5178(4) 0.0293(10) Uani 1 1 d . . . . .
H13A H 0.3372 0.1237 0.4890 0.044 Uiso 1 1 calc R U . . .
H13B H 0.3855 0.0672 0.5531 0.044 Uiso 1 1 calc R U . . .
H13C H 0.4426 0.1018 0.4573 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4387(3) 0.15225(17) 0.6020(4) 0.0214(8) Uani 1 1 d . . . . .
C15 C 0.3703(3) 0.1610(2) 0.6977(4) 0.0309(10) Uani 1 1 d . . . . .
H15A H 0.3098 0.1777 0.6705 0.046 Uiso 1 1 calc R U . . .
H15B H 0.3981 0.1898 0.7508 0.046 Uiso 1 1 calc R U . . .
H15C H 0.3589 0.1211 0.7334 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5359(3) 0.1292(2) 0.6409(5) 0.0325(11) Uani 1 1 d . . . . .
H16A H 0.5786 0.1248 0.5777 0.049 Uiso 1 1 calc R U . . .
H16B H 0.5284 0.0891 0.6773 0.049 Uiso 1 1 calc R U . . .
H16C H 0.5631 0.1590 0.6928 0.049 Uiso 1 1 calc R U . . .
C17 C 0.3423(3) 0.35840(18) 0.7087(3) 0.0214(8) Uani 1 1 d . . . . .
C18 C 0.3660(3) 0.3511(2) 0.8194(4) 0.0267(9) Uani 1 1 d . . . . .
H18 H 0.3997 0.3156 0.8436 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3393(3) 0.3970(2) 0.8939(4) 0.0302(10) Uani 1 1 d . . . . .
C20 C 0.2889(4) 0.4487(2) 0.8609(4) 0.0335(11) Uani 1 1 d . . . . .
H20 H 0.2710 0.4794 0.9126 0.040 Uiso 1 1 calc R U . . .
C21 C 0.2647(3) 0.4548(2) 0.7501(4) 0.0293(10) Uani 1 1 d . . . . .
C22 C 0.2132(4) 0.5108(2) 0.7124(5) 0.0420(13) Uani 1 1 d . . . . .
C23 C 0.3684(5) 0.3907(3) 1.0121(4) 0.0417(13) Uani 1 1 d . . . . .
C24 C 0.6193(4) 0.0420(3) 0.3071(7) 0.063(2) Uani 1 1 d . . . . .
H24A H 0.6073 0.0861 0.3193 0.094 Uiso 1 1 calc R U . . .
H24B H 0.5745 0.0176 0.3509 0.094 Uiso 1 1 calc R U . . .
H24C H 0.6107 0.0324 0.2291 0.094 Uiso 1 1 calc R U . . .
C25 C 0.7181(3) 0.0270(2) 0.3403(4) 0.0322(10) Uani 1 1 d . . . . .
C26 C 0.8393(4) -0.0508(2) 0.3440(5) 0.0446(13) Uani 1 1 d . . . . .
H26A H 0.8418 -0.0965 0.3480 0.053 Uiso 1 1 calc R U . . .
H26B H 0.8573 -0.0342 0.4168 0.053 Uiso 1 1 calc R U . . .
C27 C 0.9077(4) -0.0287(3) 0.2604(5) 0.0484(14) Uani 1 1 d . . . . .
H27A H 0.8864 -0.0418 0.1874 0.073 Uiso 1 1 calc R U . . .
H27B H 0.9708 -0.0462 0.2754 0.073 Uiso 1 1 calc R U . . .
H27C H 0.9112 0.0164 0.2630 0.073 Uiso 1 1 calc R U . . .
H1X H 0.690(4) 0.191(2) 0.418(4) 0.021(12) Uiso 1 1 d . . . . .
H2X H 0.762(5) 0.154(3) 0.409(6) 0.047(18) Uiso 1 1 d . . . . .
H4X H 0.324(3) 0.312(2) 0.574(3) 0.024(13) Uiso 1 1 d D . . . .
H5X H 0.341(3) 0.249(2) 0.364(4) 0.025(12) Uiso 1 1 d D . . . .


_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
S003 P1 1.9137(14) . ?
P1 N3 1.659(4) . ?
P1 N2 1.690(3) . ?
P1 N1 1.694(4) . ?
P1 P2 2.4880(14) . ?
P2 O1 1.479(3) . ?
P2 N4 1.642(3) . ?
P2 N1 1.663(3) . ?
P2 N2 1.667(4) . ?
F1 C22 1.317(7) . ?
F2 C22 1.327(8) . ?
F3 C22 1.310(7) . ?
F4 C23 1.317(7) . ?
F5 C23 1.335(7) . ?
F6 C23 1.324(7) . ?
F7 C8 1.336(8) . ?
F8 C8 1.305(9) . ?
F9 C8 1.329(10) . ?
F10 C7 1.352(11) . ?
F11 C7 1.340(10) . ?
F11 F12 1.608(14) . ?
F12 C7 1.391(12) . ?
F12 F13 1.681(13) . ?
F13 C7 1.270(10) . ?
O2 C25 1.211(6) . ?
O3 C25 1.332(6) . ?
O3 C26 1.474(7) . ?
O4 H1X 0.90(5) . ?
O4 H2X 0.78(7) . ?
N1 C10 1.490(5) . ?
N2 C14 1.491(5) . ?
N3 C17 1.413(5) . ?
N3 H4X 0.90(3) . ?
N4 C1 1.406(5) . ?
N4 H5X 0.89(3) . ?
C1 C2 1.387(6) . ?
C1 C6 1.403(6) . ?
C00H C17 1.389(6) . ?
C00H C21 1.389(6) . ?
C00H H00H 0.9500 . ?
C2 C3 1.386(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(8) . ?
C3 C8 1.497(8) . ?
C4 C5 1.377(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(7) . ?
C5 C7 1.511(8) . ?
C6 H6 0.9500 . ?
C9 C10 1.531(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.522(6) . ?
C10 C11 1.528(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.529(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.522(6) . ?
C14 C16 1.528(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.397(6) . ?
C18 C19 1.396(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(7) . ?
C19 C23 1.503(7) . ?
C20 C21 1.397(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.485(7) . ?
C24 C25 1.480(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.479(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
N3 P1 N2 105.74(17) . . ?
N3 P1 N1 108.25(18) . . ?
N2 P1 N1 83.31(17) . . ?
N3 P1 S003 114.38(13) . . ?
N2 P1 S003 121.01(13) . . ?
N1 P1 S003 119.75(13) . . ?
N3 P1 P2 116.03(13) . . ?
N2 P1 P2 41.81(12) . . ?
N1 P1 P2 41.68(11) . . ?
S003 P1 P2 129.59(6) . . ?
O1 P2 N4 111.29(18) . . ?
O1 P2 N1 120.21(18) . . ?
N4 P2 N1 108.83(18) . . ?
O1 P2 N2 119.54(18) . . ?
N4 P2 N2 109.19(18) . . ?
N1 P2 N2 84.98(17) . . ?
O1 P2 P1 129.39(13) . . ?
N4 P2 P1 119.31(13) . . ?
N1 P2 P1 42.64(13) . . ?
N2 P2 P1 42.53(11) . . ?
C7 F11 F12 55.4(6) . . ?
C7 F12 F11 52.5(6) . . ?
C7 F12 F13 47.7(5) . . ?
F11 F12 F13 93.7(6) . . ?
C7 F13 F12 54.1(6) . . ?
C25 O3 C26 117.1(4) . . ?
H1X O4 H2X 102(6) . . ?
C10 N1 P2 130.1(3) . . ?
C10 N1 P1 132.0(3) . . ?
P2 N1 P1 95.68(18) . . ?
C14 N2 P2 131.0(3) . . ?
C14 N2 P1 130.6(3) . . ?
P2 N2 P1 95.66(17) . . ?
C17 N3 P1 128.3(3) . . ?
C17 N3 H4X 113(3) . . ?
P1 N3 H4X 114(3) . . ?
C1 N4 P2 132.3(3) . . ?
C1 N4 H5X 115(3) . . ?
P2 N4 H5X 113(3) . . ?
C2 C1 C6 119.7(4) . . ?
C2 C1 N4 116.8(4) . . ?
C6 C1 N4 123.5(4) . . ?
C17 C00H C21 120.1(4) . . ?
C17 C00H H00H 119.9 . . ?
C21 C00H H00H 119.9 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 C8 119.6(5) . . ?
C4 C3 C8 119.5(5) . . ?
C5 C4 C3 118.4(4) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 121.9(5) . . ?
C4 C5 C7 119.7(5) . . ?
C6 C5 C7 118.5(5) . . ?
C5 C6 C1 119.2(5) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
F13 C7 F11 133.7(7) . . ?
F13 C7 F10 94.5(6) . . ?
F11 C7 F10 84.5(7) . . ?
F13 C7 F12 78.2(8) . . ?
F11 C7 F12 72.1(7) . . ?
F10 C7 F12 137.2(7) . . ?
F13 C7 C5 115.7(5) . . ?
F11 C7 C5 108.2(6) . . ?
F10 C7 C5 108.8(7) . . ?
F12 C7 C5 112.4(6) . . ?
F8 C8 F9 106.9(6) . . ?
F8 C8 F7 110.8(8) . . ?
F9 C8 F7 100.4(6) . . ?
F8 C8 C3 112.5(6) . . ?
F9 C8 C3 111.9(6) . . ?
F7 C8 C3 113.6(5) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C12 108.2(3) . . ?
N1 C10 C11 107.9(3) . . ?
C12 C10 C11 110.9(4) . . ?
N1 C10 C9 108.6(3) . . ?
C12 C10 C9 110.1(4) . . ?
C11 C10 C9 111.0(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 108.0(3) . . ?
N2 C14 C16 109.1(3) . . ?
C15 C14 C16 111.5(4) . . ?
N2 C14 C13 107.7(4) . . ?
C15 C14 C13 110.7(3) . . ?
C16 C14 C13 109.8(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C00H C17 C18 120.1(4) . . ?
C00H C17 N3 118.5(4) . . ?
C18 C17 N3 121.3(4) . . ?
C19 C18 C17 118.8(4) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C18 121.6(4) . . ?
C20 C19 C23 119.4(4) . . ?
C18 C19 C23 119.0(5) . . ?
C19 C20 C21 118.8(4) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C00H C21 C20 120.5(4) . . ?
C00H C21 C22 119.8(5) . . ?
C20 C21 C22 119.7(4) . . ?
F3 C22 F1 105.9(6) . . ?
F3 C22 F2 106.1(6) . . ?
F1 C22 F2 104.7(5) . . ?
F3 C22 C21 113.2(5) . . ?
F1 C22 C21 114.0(4) . . ?
F2 C22 C21 112.2(5) . . ?
F4 C23 F6 110.4(5) . . ?
F4 C23 F5 105.0(5) . . ?
F6 C23 F5 102.8(5) . . ?
F4 C23 C19 112.2(5) . . ?
F6 C23 C19 114.1(4) . . ?
F5 C23 C19 111.5(4) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 O3 123.0(4) . . ?
O2 C25 C24 124.6(5) . . ?
O3 C25 C24 112.4(4) . . ?
O3 C26 C27 110.9(5) . . ?
O3 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C7 F11 F12 F13 -25.8(5) . . . . ?
F11 F12 F13 C7 27.8(5) . . . . ?
O1 P2 N1 C10 47.3(4) . . . . ?
N4 P2 N1 C10 -82.7(4) . . . . ?
N2 P2 N1 C10 168.8(4) . . . . ?
P1 P2 N1 C10 164.2(4) . . . . ?
O1 P2 N1 P1 -116.9(2) . . . . ?
N4 P2 N1 P1 113.17(19) . . . . ?
N2 P2 N1 P1 4.58(17) . . . . ?
N3 P1 N1 C10 87.4(4) . . . . ?
N2 P1 N1 C10 -168.2(4) . . . . ?
S003 P1 N1 C10 -46.2(4) . . . . ?
P2 P1 N1 C10 -163.7(5) . . . . ?
N3 P1 N1 P2 -108.94(18) . . . . ?
N2 P1 N1 P2 -4.53(17) . . . . ?
S003 P1 N1 P2 117.51(13) . . . . ?
O1 P2 N2 C14 -44.9(4) . . . . ?
N4 P2 N2 C14 84.9(4) . . . . ?
N1 P2 N2 C14 -166.9(4) . . . . ?
P1 P2 N2 C14 -162.3(4) . . . . ?
O1 P2 N2 P1 117.47(18) . . . . ?
N4 P2 N2 P1 -112.79(18) . . . . ?
N1 P2 N2 P1 -4.59(17) . . . . ?
N3 P1 N2 C14 -85.9(4) . . . . ?
N1 P1 N2 C14 166.9(4) . . . . ?
S003 P1 N2 C14 46.1(4) . . . . ?
P2 P1 N2 C14 162.4(4) . . . . ?
N3 P1 N2 P2 111.65(18) . . . . ?
N1 P1 N2 P2 4.52(17) . . . . ?
S003 P1 N2 P2 -116.31(14) . . . . ?
N2 P1 N3 C17 155.3(4) . . . . ?
N1 P1 N3 C17 -116.7(4) . . . . ?
S003 P1 N3 C17 19.6(4) . . . . ?
P2 P1 N3 C17 -161.1(3) . . . . ?
O1 P2 N4 C1 -6.0(5) . . . . ?
N1 P2 N4 C1 128.7(4) . . . . ?
N2 P2 N4 C1 -140.1(4) . . . . ?
P1 P2 N4 C1 174.3(3) . . . . ?
P2 N4 C1 C2 -169.2(3) . . . . ?
P2 N4 C1 C6 12.0(7) . . . . ?
C6 C1 C2 C3 -0.3(6) . . . . ?
N4 C1 C2 C3 -179.1(4) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C1 C2 C3 C8 -179.1(5) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C8 C3 C4 C5 179.4(6) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C3 C4 C5 C7 -179.9(5) . . . . ?
C4 C5 C6 C1 -0.2(7) . . . . ?
C7 C5 C6 C1 179.4(5) . . . . ?
C2 C1 C6 C5 0.5(7) . . . . ?
N4 C1 C6 C5 179.2(4) . . . . ?
F12 F13 C7 F11 -50.7(11) . . . . ?
F12 F13 C7 F10 -137.3(7) . . . . ?
F12 F13 C7 C5 109.3(8) . . . . ?
F12 F11 C7 F13 52.7(11) . . . . ?
F12 F11 C7 F10 143.7(7) . . . . ?
F12 F11 C7 C5 -108.3(7) . . . . ?
F11 F12 C7 F13 -144.0(6) . . . . ?
F13 F12 C7 F11 144.0(6) . . . . ?
F11 F12 C7 F10 -60.1(11) . . . . ?
F13 F12 C7 F10 83.9(12) . . . . ?
F11 F12 C7 C5 102.9(7) . . . . ?
F13 F12 C7 C5 -113.1(7) . . . . ?
C4 C5 C7 F13 167.6(7) . . . . ?
C6 C5 C7 F13 -12.0(10) . . . . ?
C4 C5 C7 F11 -27.5(10) . . . . ?
C6 C5 C7 F11 152.9(7) . . . . ?
C4 C5 C7 F10 62.8(8) . . . . ?
C6 C5 C7 F10 -116.9(7) . . . . ?
C4 C5 C7 F12 -105.1(9) . . . . ?
C6 C5 C7 F12 75.2(9) . . . . ?
C2 C3 C8 F8 130.4(7) . . . . ?
C4 C3 C8 F8 -48.5(9) . . . . ?
C2 C3 C8 F9 -109.2(6) . . . . ?
C4 C3 C8 F9 71.8(8) . . . . ?
C2 C3 C8 F7 3.5(10) . . . . ?
C4 C3 C8 F7 -175.4(6) . . . . ?
P2 N1 C10 C12 39.5(5) . . . . ?
P1 N1 C10 C12 -161.9(3) . . . . ?
P2 N1 C10 C11 159.6(3) . . . . ?
P1 N1 C10 C11 -41.8(5) . . . . ?
P2 N1 C10 C9 -80.0(5) . . . . ?
P1 N1 C10 C9 78.6(5) . . . . ?
P2 N2 C14 C15 -156.9(3) . . . . ?
P1 N2 C14 C15 46.5(5) . . . . ?
P2 N2 C14 C16 81.8(5) . . . . ?
P1 N2 C14 C16 -74.8(5) . . . . ?
P2 N2 C14 C13 -37.4(5) . . . . ?
P1 N2 C14 C13 166.1(3) . . . . ?
C21 C00H C17 C18 -0.8(6) . . . . ?
C21 C00H C17 N3 176.9(4) . . . . ?
P1 N3 C17 C00H 124.6(4) . . . . ?
P1 N3 C17 C18 -57.7(6) . . . . ?
C00H C17 C18 C19 -0.5(6) . . . . ?
N3 C17 C18 C19 -178.3(4) . . . . ?
C17 C18 C19 C20 1.1(7) . . . . ?
C17 C18 C19 C23 -177.3(4) . . . . ?
C18 C19 C20 C21 -0.3(7) . . . . ?
C23 C19 C20 C21 178.2(5) . . . . ?
C17 C00H C21 C20 1.7(7) . . . . ?
C17 C00H C21 C22 178.7(4) . . . . ?
C19 C20 C21 C00H -1.1(7) . . . . ?
C19 C20 C21 C22 -178.2(4) . . . . ?
C00H C21 C22 F3 -102.7(6) . . . . ?
C20 C21 C22 F3 74.4(7) . . . . ?
C00H C21 C22 F1 18.4(7) . . . . ?
C20 C21 C22 F1 -164.5(5) . . . . ?
C00H C21 C22 F2 137.2(6) . . . . ?
C20 C21 C22 F2 -45.7(7) . . . . ?
C20 C19 C23 F4 36.5(7) . . . . ?
C18 C19 C23 F4 -145.0(5) . . . . ?
C20 C19 C23 F6 163.1(5) . . . . ?
C18 C19 C23 F6 -18.4(8) . . . . ?
C20 C19 C23 F5 -80.9(6) . . . . ?
C18 C19 C23 F5 97.6(6) . . . . ?
C26 O3 C25 O2 -3.2(8) . . . . ?
C26 O3 C25 C24 178.5(6) . . . . ?
C25 O3 C26 C27 -78.9(6) . . . . ?

_refine_diff_density_max         0.676
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_fw_mjo4e
_database_code_depnum_ccdc_archive 'CCDC 1562286'
_audit_update_record             
;
2017-07-14 deposited with the CCDC.
2018-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H26 F12 N4 P2 S2, C4 H8 O2'
_chemical_formula_sum            'C28 H34 F12 N4 O2 P2 S2'
_chemical_formula_weight         812.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1480(6)
_cell_length_b                   17.8831(19)
_cell_length_c                   22.334(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.484(9)
_cell_angle_gamma                90
_cell_volume                     3647.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.018
_shelx_estimated_absorpt_T_min   0.584
_shelx_estimated_absorpt_T_max   0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5937
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       'phi / omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101830
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.168
_diffrn_reflns_theta_max         72.160
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7192
_reflns_number_gt                6787
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 APEX 3'
_computing_cell_refinement       'Bruker APEX 3'
_computing_data_reduction        'Bruker APEX 3'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  
;
SHELXL-2014/7 (Sheldrick, 2014)
SHELXLE (C. B. Huebschle 2016)'
;
_computing_molecular_graphics    'SCHAKAL99 (E. Keller 1999)'
_computing_publication_material  'PLATON (A. L. Spek 1980-2015)'
_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)+(0.0365P)²+4.8306P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7192
_refine_ls_number_parameters     467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_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
S1 S 0.08517(5) 0.16554(2) 0.18781(2) 0.01872(10) Uani 1 1 d . . . . .
O1 O 0.29467(16) 0.36288(8) 0.37182(6) 0.0268(3) Uani 1 1 d . . . . .
S2 S 0.48613(5) 0.06709(2) 0.32581(2) 0.01798(10) Uani 1 1 d . . . . .
O2 O 0.31002(19) 0.43871(9) 0.45113(8) 0.0393(4) Uani 1 1 d . . . . .
P1 P 0.19344(4) 0.21376(2) 0.25326(2) 0.01139(10) Uani 1 1 d . . . . .
P2 P 0.39280(4) 0.16327(2) 0.32405(2) 0.01127(10) Uani 1 1 d . . . . .
F1 F -0.30405(16) 0.53539(7) 0.28100(6) 0.0407(3) Uani 1 1 d . . . . .
F2 F 0.95216(19) 0.35865(9) 0.43270(6) 0.0553(5) Uani 1 1 d . . . . .
F3 F 0.9859(2) 0.33242(10) 0.52399(7) 0.0646(6) Uani 1 1 d . . . . .
F4 F 0.8068(2) 0.40075(10) 0.49382(13) 0.0891(8) Uani 1 1 d . . . . .
F5 F -0.09449(14) 0.38682(10) 0.05836(5) 0.0448(4) Uani 1 1 d . . . . .
F6 F -0.30717(17) 0.42376(11) 0.07880(6) 0.0553(5) Uani 1 1 d . . . . .
F7 F -0.2577(2) 0.30810(9) 0.08043(6) 0.0532(4) Uani 1 1 d . . . . .
F8 F -0.1833(2) 0.48371(11) 0.35272(7) 0.0668(6) Uani 1 1 d . . . . .
F9 F -0.3834(2) 0.43496(10) 0.31754(10) 0.0782(7) Uani 1 1 d . . . . .
F10 F 0.88732(14) 0.05090(9) 0.52577(7) 0.0470(4) Uani 1 1 d . . . . .
F11 F 0.74217(17) 0.09235(7) 0.59040(5) 0.0387(3) Uani 1 1 d . . . . .
F12 F 0.65979(14) 0.02286(6) 0.51875(6) 0.0305(3) Uani 1 1 d . . . . .
N1 N 0.14412(16) 0.30209(8) 0.26228(7) 0.0154(3) Uani 1 1 d . . . . .
H1X H 0.183(3) 0.3223(14) 0.2933(11) 0.026(6) Uiso 1 1 d . . . . .
N2 N 0.45728(16) 0.22037(9) 0.37781(7) 0.0152(3) Uani 1 1 d . . . . .
H2X H 0.425(3) 0.2615(15) 0.3767(11) 0.027(6) Uiso 1 1 d . . . . .
N3 N 0.20945(15) 0.17230(8) 0.32131(6) 0.0127(3) Uani 1 1 d . . . . .
N4 N 0.37739(15) 0.21318(8) 0.25979(6) 0.0125(3) Uani 1 1 d . . . . .
C1 C -0.2634(2) 0.46929(12) 0.30199(10) 0.0281(4) Uani 1 1 d . . . . .
C2 C -0.1808(2) 0.42431(10) 0.25858(8) 0.0180(4) Uani 1 1 d . . . . .
C3 C -0.06033(19) 0.38271(10) 0.27942(8) 0.0161(3) Uani 1 1 d . . . . .
H13 H -0.0307 0.3830 0.3209 0.019 Uiso 1 1 calc R U . . .
C4 C 0.01758(18) 0.34040(9) 0.23961(8) 0.0138(3) Uani 1 1 d . . . . .
C5 C 0.57983(18) 0.21411(10) 0.41896(7) 0.0135(3) Uani 1 1 d . . . . .
C6 C 0.67070(19) 0.27580(10) 0.42858(8) 0.0157(3) Uani 1 1 d . . . . .
H2 H 0.6534 0.3200 0.4057 0.019 Uiso 1 1 calc R U . . .
C7 C 0.78725(19) 0.27296(11) 0.47181(8) 0.0179(4) Uani 1 1 d . . . . .
C8 C 0.8820(2) 0.34088(12) 0.48108(9) 0.0266(4) Uani 1 1 d . . . . .
C9 C 0.81641(19) 0.20878(11) 0.50483(8) 0.0184(4) Uani 1 1 d . . . . .
H1 H 0.8967 0.2067 0.5338 0.022 Uiso 1 1 calc R U . . .
C10 C 0.72492(19) 0.14706(10) 0.49456(8) 0.0159(3) Uani 1 1 d . . . . .
C11 C 0.60708(18) 0.14902(10) 0.45246(7) 0.0147(3) Uani 1 1 d . . . . .
H26 H 0.5455 0.1066 0.4464 0.018 Uiso 1 1 calc R U . . .
C12 C 0.09826(19) 0.13527(11) 0.35741(8) 0.0183(4) Uani 1 1 d . . . . .
C13 C -0.0455(2) 0.17820(14) 0.34714(10) 0.0289(5) Uani 1 1 d . . . . .
H6 H -0.0308 0.2303 0.3597 0.043 Uiso 1 1 calc R U . . .
H4 H -0.1205 0.1552 0.3707 0.043 Uiso 1 1 calc R U . . .
H5 H -0.0773 0.1766 0.3045 0.043 Uiso 1 1 calc R U . . .
C14 C 0.0783(2) 0.05402(12) 0.33750(10) 0.0278(4) Uani 1 1 d . . . . .
H8 H 0.0424 0.0525 0.2953 0.042 Uiso 1 1 calc R U . . .
H9 H 0.0072 0.0295 0.3621 0.042 Uiso 1 1 calc R U . . .
H7 H 0.1724 0.0279 0.3423 0.042 Uiso 1 1 calc R U . . .
C15 C 0.1521(2) 0.13940(12) 0.42336(8) 0.0237(4) Uani 1 1 d . . . . .
H12 H 0.2457 0.1129 0.4292 0.036 Uiso 1 1 calc R U . . .
H11 H 0.0798 0.1161 0.4480 0.036 Uiso 1 1 calc R U . . .
H10 H 0.1654 0.1919 0.4352 0.036 Uiso 1 1 calc R U . . .
C16 C -0.22904(19) 0.42294(10) 0.19842(8) 0.0180(4) Uani 1 1 d . . . . .
H15 H -0.3129 0.4506 0.1844 0.022 Uiso 1 1 calc R U . . .
C17 C -0.15172(19) 0.38027(10) 0.15943(8) 0.0163(4) Uani 1 1 d . . . . .
C18 C -0.2015(2) 0.37565(12) 0.09436(8) 0.0226(4) Uani 1 1 d . . . . .
C19 C -0.02733(18) 0.34010(10) 0.17898(8) 0.0151(3) Uani 1 1 d . . . . .
H14 H 0.0263 0.3128 0.1512 0.018 Uiso 1 1 calc R U . . .
C20 C 0.48836(19) 0.22980(11) 0.21540(8) 0.0179(4) Uani 1 1 d . . . . .
C21 C 0.6351(2) 0.24215(12) 0.25027(9) 0.0245(4) Uani 1 1 d . . . . .
H18 H 0.6269 0.2843 0.2779 0.037 Uiso 1 1 calc R U . . .
H17 H 0.7105 0.2531 0.2222 0.037 Uiso 1 1 calc R U . . .
H19 H 0.6622 0.1970 0.2731 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4991(2) 0.16426(14) 0.17218(10) 0.0312(5) Uani 1 1 d . . . . .
H22 H 0.5233 0.1186 0.1949 0.047 Uiso 1 1 calc R U . . .
H20 H 0.5757 0.1744 0.1445 0.047 Uiso 1 1 calc R U . . .
H21 H 0.4050 0.1577 0.1494 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4400(2) 0.30063(13) 0.18170(9) 0.0271(4) Uani 1 1 d . . . . .
H23 H 0.3439 0.2924 0.1609 0.041 Uiso 1 1 calc R U . . .
H24 H 0.5115 0.3130 0.1523 0.041 Uiso 1 1 calc R U . . .
H25 H 0.4335 0.3420 0.2102 0.041 Uiso 1 1 calc R U . . .
C24 C 0.7540(2) 0.07809(11) 0.53185(8) 0.0202(4) Uani 1 1 d . . . . .
C25 C 0.2313(4) 0.49192(14) 0.35908(15) 0.0584(8) Uani 1 1 d . . . . .
H31 H 0.1363 0.5079 0.3726 0.088 Uiso 1 1 calc R U . . .
H30 H 0.2214 0.4800 0.3162 0.088 Uiso 1 1 calc R U . . .
H27 H 0.3028 0.5323 0.3659 0.088 Uiso 1 1 calc R U . . .
C26 C 0.2821(2) 0.42429(11) 0.39337(10) 0.0274(4) Uani 1 1 d . . . . .
C27 C 0.3532(3) 0.37634(15) 0.48977(10) 0.0396(6) Uani 1 1 d . . . . .
H33 H 0.4514 0.3581 0.4803 0.047 Uiso 1 1 calc R U . . .
H32 H 0.2825 0.3347 0.4836 0.047 Uiso 1 1 calc R U . . .
C28 C 0.3559(4) 0.4029(2) 0.55339(13) 0.0692(10) Uani 1 1 d . . . . .
H28 H 0.4262 0.4440 0.5590 0.104 Uiso 1 1 calc R U . . .
H29 H 0.3852 0.3616 0.5804 0.104 Uiso 1 1 calc R U . . .
H34 H 0.2582 0.4204 0.5624 0.104 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 P1 1.9197(6) . ?
O1 C26 1.207(3) . ?
S2 P2 1.9196(6) . ?
O2 C26 1.325(3) . ?
O2 C27 1.450(3) . ?
P1 N1 1.6584(15) . ?
P1 N4 1.6802(14) . ?
P1 N3 1.6893(14) . ?
P1 P2 2.5081(6) . ?
P2 N2 1.6571(15) . ?
P2 N3 1.6824(14) . ?
P2 N4 1.6887(14) . ?
F1 C1 1.317(2) . ?
F2 C8 1.329(3) . ?
F3 C8 1.317(2) . ?
F4 C8 1.313(3) . ?
F5 C18 1.319(2) . ?
F6 C18 1.324(2) . ?
F7 C18 1.342(3) . ?
F8 C1 1.337(3) . ?
F9 C1 1.323(3) . ?
F10 C24 1.328(2) . ?
F11 C24 1.343(2) . ?
F12 C24 1.332(2) . ?
N1 C4 1.412(2) . ?
N1 H1X 0.84(3) . ?
N2 C5 1.410(2) . ?
N2 H2X 0.79(3) . ?
N3 C12 1.491(2) . ?
N4 C20 1.491(2) . ?
C1 C2 1.499(3) . ?
C2 C3 1.387(2) . ?
C2 C16 1.389(3) . ?
C3 C4 1.396(2) . ?
C3 H13 0.9500 . ?
C4 C19 1.391(2) . ?
C5 C6 1.390(2) . ?
C5 C11 1.398(2) . ?
C6 C7 1.395(2) . ?
C6 H2 0.9500 . ?
C7 C9 1.382(3) . ?
C7 C8 1.499(3) . ?
C9 C10 1.396(3) . ?
C9 H1 0.9500 . ?
C10 C11 1.387(2) . ?
C10 C24 1.503(3) . ?
C11 H26 0.9500 . ?
C12 C15 1.526(3) . ?
C12 C14 1.527(3) . ?
C12 C13 1.528(3) . ?
C13 H6 0.9800 . ?
C13 H4 0.9800 . ?
C13 H5 0.9800 . ?
C14 H8 0.9800 . ?
C14 H9 0.9800 . ?
C14 H7 0.9800 . ?
C15 H12 0.9800 . ?
C15 H11 0.9800 . ?
C15 H10 0.9800 . ?
C16 C17 1.384(3) . ?
C16 H15 0.9500 . ?
C17 C19 1.393(2) . ?
C17 C18 1.499(3) . ?
C19 H14 0.9500 . ?
C20 C23 1.525(3) . ?
C20 C22 1.525(3) . ?
C20 C21 1.527(2) . ?
C21 H18 0.9800 . ?
C21 H17 0.9800 . ?
C21 H19 0.9800 . ?
C22 H22 0.9800 . ?
C22 H20 0.9800 . ?
C22 H21 0.9800 . ?
C23 H23 0.9800 . ?
C23 H24 0.9800 . ?
C23 H25 0.9800 . ?
C25 C26 1.491(3) . ?
C25 H31 0.9800 . ?
C25 H30 0.9800 . ?
C25 H27 0.9800 . ?
C27 C28 1.497(3) . ?
C27 H33 0.9900 . ?
C27 H32 0.9900 . ?
C28 H28 0.9800 . ?
C28 H29 0.9800 . ?
C28 H34 0.9800 . ?

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
C26 O2 C27 117.33(17) . . ?
N1 P1 N4 105.89(7) . . ?
N1 P1 N3 108.55(8) . . ?
N4 P1 N3 83.54(7) . . ?
N1 P1 S1 112.88(6) . . ?
N4 P1 S1 122.07(6) . . ?
N3 P1 S1 120.02(6) . . ?
N1 P1 P2 117.33(6) . . ?
N4 P1 P2 42.01(5) . . ?
N3 P1 P2 41.83(5) . . ?
S1 P1 P2 129.79(3) . . ?
N2 P2 N3 106.11(8) . . ?
N2 P2 N4 107.32(8) . . ?
N3 P2 N4 83.50(7) . . ?
N2 P2 S2 113.51(6) . . ?
N3 P2 S2 121.87(6) . . ?
N4 P2 S2 120.33(6) . . ?
N2 P2 P1 116.62(6) . . ?
N3 P2 P1 42.04(5) . . ?
N4 P2 P1 41.76(5) . . ?
S2 P2 P1 129.86(3) . . ?
C4 N1 P1 129.92(13) . . ?
C4 N1 H1X 112.7(16) . . ?
P1 N1 H1X 113.8(16) . . ?
C5 N2 P2 131.08(13) . . ?
C5 N2 H2X 111.9(18) . . ?
P2 N2 H2X 115.8(18) . . ?
C12 N3 P2 130.47(11) . . ?
C12 N3 P1 131.05(11) . . ?
P2 N3 P1 96.12(7) . . ?
C20 N4 P1 131.28(11) . . ?
C20 N4 P2 130.19(11) . . ?
P1 N4 P2 96.23(7) . . ?
F1 C1 F9 106.81(18) . . ?
F1 C1 F8 104.89(18) . . ?
F9 C1 F8 106.8(2) . . ?
F1 C1 C2 113.20(17) . . ?
F9 C1 C2 112.33(18) . . ?
F8 C1 C2 112.33(17) . . ?
C3 C2 C16 120.97(17) . . ?
C3 C2 C1 119.49(17) . . ?
C16 C2 C1 119.50(17) . . ?
C2 C3 C4 120.21(16) . . ?
C2 C3 H13 119.9 . . ?
C4 C3 H13 119.9 . . ?
C19 C4 C3 119.36(16) . . ?
C19 C4 N1 122.29(16) . . ?
C3 C4 N1 118.27(16) . . ?
C6 C5 C11 119.51(15) . . ?
C6 C5 N2 118.81(16) . . ?
C11 C5 N2 121.58(16) . . ?
C5 C6 C7 120.17(17) . . ?
C5 C6 H2 119.9 . . ?
C7 C6 H2 119.9 . . ?
C9 C7 C6 120.96(17) . . ?
C9 C7 C8 120.54(17) . . ?
C6 C7 C8 118.50(17) . . ?
F4 C8 F3 107.5(2) . . ?
F4 C8 F2 105.5(2) . . ?
F3 C8 F2 104.86(18) . . ?
F4 C8 C7 112.62(18) . . ?
F3 C8 C7 113.14(18) . . ?
F2 C8 C7 112.65(16) . . ?
C7 C9 C10 118.35(16) . . ?
C7 C9 H1 120.8 . . ?
C10 C9 H1 120.8 . . ?
C11 C10 C9 121.67(17) . . ?
C11 C10 C24 120.03(16) . . ?
C9 C10 C24 118.28(16) . . ?
C10 C11 C5 119.32(16) . . ?
C10 C11 H26 120.3 . . ?
C5 C11 H26 120.3 . . ?
N3 C12 C15 108.05(14) . . ?
N3 C12 C14 109.79(15) . . ?
C15 C12 C14 110.66(16) . . ?
N3 C12 C13 107.75(14) . . ?
C15 C12 C13 110.16(16) . . ?
C14 C12 C13 110.36(17) . . ?
C12 C13 H6 109.5 . . ?
C12 C13 H4 109.5 . . ?
H6 C13 H4 109.5 . . ?
C12 C13 H5 109.5 . . ?
H6 C13 H5 109.5 . . ?
H4 C13 H5 109.5 . . ?
C12 C14 H8 109.5 . . ?
C12 C14 H9 109.5 . . ?
H8 C14 H9 109.5 . . ?
C12 C14 H7 109.5 . . ?
H8 C14 H7 109.5 . . ?
H9 C14 H7 109.5 . . ?
C12 C15 H12 109.5 . . ?
C12 C15 H11 109.5 . . ?
H12 C15 H11 109.5 . . ?
C12 C15 H10 109.5 . . ?
H12 C15 H10 109.5 . . ?
H11 C15 H10 109.5 . . ?
C17 C16 C2 118.30(16) . . ?
C17 C16 H15 120.9 . . ?
C2 C16 H15 120.9 . . ?
C16 C17 C19 121.74(16) . . ?
C16 C17 C18 120.24(16) . . ?
C19 C17 C18 118.02(17) . . ?
F5 C18 F6 107.38(16) . . ?
F5 C18 F7 106.44(18) . . ?
F6 C18 F7 105.12(17) . . ?
F5 C18 C17 112.92(15) . . ?
F6 C18 C17 113.11(17) . . ?
F7 C18 C17 111.34(16) . . ?
C4 C19 C17 119.36(16) . . ?
C4 C19 H14 120.3 . . ?
C17 C19 H14 120.3 . . ?
N4 C20 C23 107.74(14) . . ?
N4 C20 C22 109.88(15) . . ?
C23 C20 C22 110.71(17) . . ?
N4 C20 C21 107.63(14) . . ?
C23 C20 C21 110.57(16) . . ?
C22 C20 C21 110.23(16) . . ?
C20 C21 H18 109.5 . . ?
C20 C21 H17 109.5 . . ?
H18 C21 H17 109.5 . . ?
C20 C21 H19 109.5 . . ?
H18 C21 H19 109.5 . . ?
H17 C21 H19 109.5 . . ?
C20 C22 H22 109.5 . . ?
C20 C22 H20 109.5 . . ?
H22 C22 H20 109.5 . . ?
C20 C22 H21 109.5 . . ?
H22 C22 H21 109.5 . . ?
H20 C22 H21 109.5 . . ?
C20 C23 H23 109.5 . . ?
C20 C23 H24 109.5 . . ?
H23 C23 H24 109.5 . . ?
C20 C23 H25 109.5 . . ?
H23 C23 H25 109.5 . . ?
H24 C23 H25 109.5 . . ?
F10 C24 F12 106.98(16) . . ?
F10 C24 F11 107.32(16) . . ?
F12 C24 F11 105.40(16) . . ?
F10 C24 C10 112.13(16) . . ?
F12 C24 C10 113.37(15) . . ?
F11 C24 C10 111.21(16) . . ?
C26 C25 H31 109.5 . . ?
C26 C25 H30 109.5 . . ?
H31 C25 H30 109.5 . . ?
C26 C25 H27 109.5 . . ?
H31 C25 H27 109.5 . . ?
H30 C25 H27 109.5 . . ?
O1 C26 O2 123.22(19) . . ?
O1 C26 C25 124.6(2) . . ?
O2 C26 C25 112.2(2) . . ?
O2 C27 C28 108.0(2) . . ?
O2 C27 H33 110.1 . . ?
C28 C27 H33 110.1 . . ?
O2 C27 H32 110.1 . . ?
C28 C27 H32 110.1 . . ?
H33 C27 H32 108.4 . . ?
C27 C28 H28 109.5 . . ?
C27 C28 H29 109.5 . . ?
H28 C28 H29 109.5 . . ?
C27 C28 H34 109.5 . . ?
H28 C28 H34 109.5 . . ?
H29 C28 H34 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
N4 P1 N1 C4 152.31(15) . . . . ?
N3 P1 N1 C4 -119.28(16) . . . . ?
S1 P1 N1 C4 16.31(18) . . . . ?
P2 P1 N1 C4 -163.95(14) . . . . ?
N3 P2 N2 C5 145.99(16) . . . . ?
N4 P2 N2 C5 -125.93(16) . . . . ?
S2 P2 N2 C5 9.52(18) . . . . ?
P1 P2 N2 C5 -170.06(14) . . . . ?
N2 P2 N3 C12 -84.21(17) . . . . ?
N4 P2 N3 C12 169.58(17) . . . . ?
S2 P2 N3 C12 47.74(17) . . . . ?
P1 P2 N3 C12 163.7(2) . . . . ?
N2 P2 N3 P1 112.10(8) . . . . ?
N4 P2 N3 P1 5.89(7) . . . . ?
S2 P2 N3 P1 -115.95(6) . . . . ?
N1 P1 N3 C12 85.90(17) . . . . ?
N4 P1 N3 C12 -169.46(17) . . . . ?
S1 P1 N3 C12 -45.98(17) . . . . ?
P2 P1 N3 C12 -163.5(2) . . . . ?
N1 P1 N3 P2 -110.56(8) . . . . ?
N4 P1 N3 P2 -5.92(7) . . . . ?
S1 P1 N3 P2 117.56(6) . . . . ?
N1 P1 N4 C20 -82.96(17) . . . . ?
N3 P1 N4 C20 169.54(17) . . . . ?
S1 P1 N4 C20 47.98(18) . . . . ?
P2 P1 N4 C20 163.6(2) . . . . ?
N1 P1 N4 P2 113.40(8) . . . . ?
N3 P1 N4 P2 5.90(7) . . . . ?
S1 P1 N4 P2 -115.65(6) . . . . ?
N2 P2 N4 C20 85.27(16) . . . . ?
N3 P2 N4 C20 -169.83(16) . . . . ?
S2 P2 N4 C20 -46.54(17) . . . . ?
P1 P2 N4 C20 -163.91(19) . . . . ?
N2 P2 N4 P1 -110.82(8) . . . . ?
N3 P2 N4 P1 -5.93(7) . . . . ?
S2 P2 N4 P1 117.37(6) . . . . ?
F1 C1 C2 C3 139.53(19) . . . . ?
F9 C1 C2 C3 -99.4(2) . . . . ?
F8 C1 C2 C3 21.0(3) . . . . ?
F1 C1 C2 C16 -42.6(3) . . . . ?
F9 C1 C2 C16 78.4(2) . . . . ?
F8 C1 C2 C16 -161.19(19) . . . . ?
C16 C2 C3 C4 2.1(3) . . . . ?
C1 C2 C3 C4 179.86(17) . . . . ?
C2 C3 C4 C19 -0.4(3) . . . . ?
C2 C3 C4 N1 176.67(16) . . . . ?
P1 N1 C4 C19 -52.1(2) . . . . ?
P1 N1 C4 C3 130.97(16) . . . . ?
P2 N2 C5 C6 135.06(16) . . . . ?
P2 N2 C5 C11 -48.5(2) . . . . ?
C11 C5 C6 C7 -0.7(3) . . . . ?
N2 C5 C6 C7 175.84(16) . . . . ?
C5 C6 C7 C9 1.3(3) . . . . ?
C5 C6 C7 C8 -179.57(17) . . . . ?
C9 C7 C8 F4 -124.7(2) . . . . ?
C6 C7 C8 F4 56.2(3) . . . . ?
C9 C7 C8 F3 -2.6(3) . . . . ?
C6 C7 C8 F3 178.32(19) . . . . ?
C9 C7 C8 F2 116.1(2) . . . . ?
C6 C7 C8 F2 -63.0(3) . . . . ?
C6 C7 C9 C10 -1.0(3) . . . . ?
C8 C7 C9 C10 179.95(17) . . . . ?
C7 C9 C10 C11 0.0(3) . . . . ?
C7 C9 C10 C24 -178.15(16) . . . . ?
C9 C10 C11 C5 0.6(3) . . . . ?
C24 C10 C11 C5 178.74(16) . . . . ?
C6 C5 C11 C10 -0.3(2) . . . . ?
N2 C5 C11 C10 -176.72(15) . . . . ?
P2 N3 C12 C15 46.9(2) . . . . ?
P1 N3 C12 C15 -154.81(14) . . . . ?
P2 N3 C12 C14 -73.8(2) . . . . ?
P1 N3 C12 C14 84.42(19) . . . . ?
P2 N3 C12 C13 165.93(14) . . . . ?
P1 N3 C12 C13 -35.8(2) . . . . ?
C3 C2 C16 C17 -1.5(3) . . . . ?
C1 C2 C16 C17 -179.26(17) . . . . ?
C2 C16 C17 C19 -0.8(3) . . . . ?
C2 C16 C17 C18 178.62(17) . . . . ?
C16 C17 C18 F5 131.80(19) . . . . ?
C19 C17 C18 F5 -48.7(2) . . . . ?
C16 C17 C18 F6 9.6(3) . . . . ?
C19 C17 C18 F6 -170.94(17) . . . . ?
C16 C17 C18 F7 -108.5(2) . . . . ?
C19 C17 C18 F7 70.9(2) . . . . ?
C3 C4 C19 C17 -1.9(3) . . . . ?
N1 C4 C19 C17 -178.77(16) . . . . ?
C16 C17 C19 C4 2.5(3) . . . . ?
C18 C17 C19 C4 -176.96(16) . . . . ?
P1 N4 C20 C23 44.8(2) . . . . ?
P2 N4 C20 C23 -156.72(14) . . . . ?
P1 N4 C20 C22 -75.9(2) . . . . ?
P2 N4 C20 C22 82.58(19) . . . . ?
P1 N4 C20 C21 164.04(14) . . . . ?
P2 N4 C20 C21 -37.5(2) . . . . ?
C11 C10 C24 F10 122.62(19) . . . . ?
C9 C10 C24 F10 -59.2(2) . . . . ?
C11 C10 C24 F12 1.3(2) . . . . ?
C9 C10 C24 F12 179.50(16) . . . . ?
C11 C10 C24 F11 -117.21(19) . . . . ?
C9 C10 C24 F11 61.0(2) . . . . ?
C27 O2 C26 O1 -2.0(3) . . . . ?
C27 O2 C26 C25 176.9(2) . . . . ?
C26 O2 C27 C28 -171.2(2) . . . . ?

_refine_diff_density_max         0.959
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_fw_mjo4d
_database_code_depnum_ccdc_archive 'CCDC 1562288'
_audit_update_record             
;
2017-07-14 deposited with the CCDC.
2018-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H26 F12 N4 P2 S2, 2(C20 H32 F6 N4 P2 S2)'
_chemical_formula_sum            'C32 H45 F12 N6 P3 S3'
_chemical_formula_weight         930.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   11.177(2)
_cell_length_b                   13.8549(18)
_cell_length_c                   14.3529(16)
_cell_angle_alpha                78.106(9)
_cell_angle_beta                 79.722(19)
_cell_angle_gamma                75.226(15)
_cell_volume                     2084.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.499
_shelx_estimated_absorpt_T_min   0.475
_shelx_estimated_absorpt_T_max   0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5635
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       'phi / omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43520
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.175
_diffrn_reflns_theta_max         72.237
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             8088
_reflns_number_gt                7794
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
CF3-groups are disordered

 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 APEX 3'
_computing_cell_refinement       'Bruker APEX 3'
_computing_data_reduction        'Bruker APEX 3'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  
;
SHELXL-2014/7 (Sheldrick, 2014)
SHELXLE (C. B. Huebschle 2016)'
;
_computing_molecular_graphics    'SCHAKAL99 (E. Keller 1999)'
_computing_publication_material  'PLATON (A. L. Spek 1980-2015)'
_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)+(0.0162P)²+2.9836P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8088
_refine_ls_number_parameters     556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_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
S001 S 0.07632(4) 0.40072(3) 0.39032(3) 0.01394(9) Uani 1 1 d . . . . .
H1X H 0.284(2) 0.1145(19) 0.1725(17) 0.026(6) Uiso 1 1 d . . . . .
S005 S 0.61685(4) 0.47112(3) 0.67361(3) 0.01462(9) Uani 1 1 d . . . . .
S006 S -0.04121(4) 0.12296(3) 0.28732(3) 0.01728(10) Uani 1 1 d . . . . .
P002 P 0.17703(4) 0.29941(3) 0.31590(3) 0.00962(9) Uani 1 1 d . . . . .
H2X H 0.324(2) 0.376(2) 0.2992(17) 0.026(6) Uiso 1 1 d . . . . .
P003 P 0.58553(4) 0.50993(3) 0.54096(3) 0.00922(9) Uani 1 1 d . . . . .
H3X H 0.747(2) 0.5604(19) 0.5129(18) 0.026(7) Uiso 1 1 d . . . . .
P004 P 0.11750(4) 0.16022(3) 0.25921(3) 0.01062(9) Uani 1 1 d . . . . .
F4 F 1.06122(12) 0.70282(13) 0.31476(9) 0.0420(4) Uani 1 1 d . . . . .
F1X F 0.7667(5) 0.3538(5) 0.0421(4) 0.0513(18) Uani 0.4 1 d . . P . .
F1Y F 0.6699(4) 0.4342(3) 0.0602(3) 0.0768(12) Uani 0.6 1 d . . P . .
F2X F 0.6860(5) 0.3051(3) -0.0572(3) 0.0406(12) Uani 0.4 1 d . . P . .
F2Y F 0.6315(4) 0.3664(5) -0.0472(3) 0.093(2) Uani 0.6 1 d . . P . .
F3X F 0.5966(4) 0.4414(3) -0.0001(3) 0.0372(8) Uani 0.4 1 d . . P . .
F3Y F 0.7937(3) 0.3054(3) 0.0220(3) 0.0559(12) Uani 0.6 1 d . . P . .
F1 F 0.47424(10) 0.73495(10) 0.18855(8) 0.0300(3) Uani 1 1 d . . . . .
F2 F 0.59928(14) 0.61961(11) 0.11715(10) 0.0391(3) Uani 1 1 d . . . . .
F3 F 0.61796(12) 0.77380(11) 0.07688(9) 0.0359(3) Uani 1 1 d . . . . .
F5 F 1.06780(15) 0.67369(19) 0.17522(13) 0.0777(7) Uani 1 1 d . . . . .
F6 F 0.97911(16) 0.81807(14) 0.20871(18) 0.0863(8) Uani 1 1 d . . . . .
F7 F 0.55392(11) -0.04004(9) 0.27893(10) 0.0339(3) Uani 1 1 d . . . . .
F8 F 0.67514(16) -0.03363(10) 0.14554(9) 0.0464(4) Uani 1 1 d . . . . .
F9 F 0.73203(12) -0.00647(10) 0.27086(10) 0.0394(3) Uani 1 1 d . . . . .
N00E N 0.44443(13) 0.57701(10) 0.51269(10) 0.0103(3) Uani 1 1 d . . . . .
N00F N 0.31950(13) 0.32019(12) 0.28987(10) 0.0130(3) Uani 1 1 d . . . . .
N00G N 0.70091(14) 0.56185(11) 0.48114(11) 0.0130(3) Uani 1 1 d . . . . .
N00H N 0.18365(13) 0.17553(10) 0.35283(10) 0.0104(3) Uani 1 1 d . . . . .
N00I N 0.12780(13) 0.28207(11) 0.21830(10) 0.0115(3) Uani 1 1 d . . . . .
N00J N 0.22147(14) 0.09254(12) 0.18856(11) 0.0146(3) Uani 1 1 d . . . . .
C1 C 0.36241(16) 0.67088(13) 0.54491(13) 0.0157(4) Uani 1 1 d . . . . .
C2 C 0.26513(19) 0.71666(15) 0.47662(17) 0.0267(5) Uani 1 1 d . . . . .
H2A H 0.3071 0.7305 0.4109 0.040 Uiso 1 1 calc R U . . .
H2B H 0.2131 0.7800 0.4953 0.040 Uiso 1 1 calc R U . . .
H2C H 0.2126 0.6690 0.4797 0.040 Uiso 1 1 calc R U . . .
C3 C 0.2994(2) 0.64426(17) 0.64728(16) 0.0324(5) Uani 1 1 d . . . . .
H3A H 0.2490 0.7062 0.6697 0.049 Uiso 1 1 calc R U . . .
H3B H 0.3632 0.6113 0.6896 0.049 Uiso 1 1 calc R U . . .
H3C H 0.2454 0.5982 0.6483 0.049 Uiso 1 1 calc R U . . .
C4 C 0.44466(18) 0.74444(14) 0.54083(15) 0.0205(4) Uani 1 1 d . . . . .
H4A H 0.4827 0.7619 0.4744 0.031 Uiso 1 1 calc R U . . .
H4B H 0.5104 0.7127 0.5817 0.031 Uiso 1 1 calc R U . . .
H4C H 0.3938 0.8060 0.5637 0.031 Uiso 1 1 calc R U . . .
C5 C 0.72771(16) 0.61049(12) 0.38650(12) 0.0121(3) Uani 1 1 d . . . . .
C6 C 0.64655(16) 0.63321(13) 0.31796(13) 0.0146(3) Uani 1 1 d . . . . .
H6 H 0.5683 0.6146 0.3337 0.017 Uiso 1 1 calc R U . . .
C7 C 0.68049(17) 0.68354(13) 0.22596(13) 0.0152(3) Uani 1 1 d . . . . .
C8 C 0.79268(17) 0.71255(14) 0.20107(13) 0.0164(4) Uani 1 1 d . . . . .
H8 H 0.8143 0.7475 0.1385 0.020 Uiso 1 1 calc R U . . .
C9 C 0.87347(16) 0.68928(14) 0.26997(13) 0.0156(4) Uani 1 1 d . . . . .
C10 C 0.84287(16) 0.63857(13) 0.36143(12) 0.0135(3) Uani 1 1 d . . . . .
H10 H 0.8998 0.6228 0.4072 0.016 Uiso 1 1 calc R U . . .
C11 C 0.59308(18) 0.70294(16) 0.15268(14) 0.0221(4) Uani 1 1 d . . . . .
C12 C 0.99548(19) 0.72072(17) 0.24300(14) 0.0241(4) Uani 1 1 d . . . . .
C13 C 0.19001(16) 0.11605(13) 0.45260(12) 0.0135(3) Uani 1 1 d . . . . .
C14 C 0.23200(18) 0.00402(14) 0.44524(13) 0.0191(4) Uani 1 1 d . . . . .
H14A H 0.1718 -0.0150 0.4146 0.029 Uiso 1 1 calc R U . . .
H14B H 0.2369 -0.0362 0.5097 0.029 Uiso 1 1 calc R U . . .
H14C H 0.3143 -0.0088 0.4066 0.029 Uiso 1 1 calc R U . . .
C15 C 0.06230(17) 0.13650(15) 0.51384(13) 0.0197(4) Uani 1 1 d . . . . .
H15A H 0.0354 0.2088 0.5178 0.029 Uiso 1 1 calc R U . . .
H15B H 0.0682 0.0970 0.5785 0.029 Uiso 1 1 calc R U . . .
H15C H 0.0014 0.1169 0.4844 0.029 Uiso 1 1 calc R U . . .
C16 C 0.28543(18) 0.14775(15) 0.49708(13) 0.0185(4) Uani 1 1 d . . . . .
H16A H 0.3679 0.1312 0.4593 0.028 Uiso 1 1 calc R U . . .
H16B H 0.2889 0.1115 0.5632 0.028 Uiso 1 1 calc R U . . .
H16C H 0.2607 0.2209 0.4972 0.028 Uiso 1 1 calc R U . . .
C17 C -0.05723(18) 0.41242(15) 0.16963(13) 0.0207(4) Uani 1 1 d . . . . .
H17A H -0.0906 0.4621 0.1159 0.031 Uiso 1 1 calc R U . . .
H17B H -0.0576 0.4471 0.2227 0.031 Uiso 1 1 calc R U . . .
H17C H -0.1092 0.3627 0.1912 0.031 Uiso 1 1 calc R U . . .
C18 C 0.07606(16) 0.35857(13) 0.13705(12) 0.0147(3) Uani 1 1 d . . . . .
C19 C 0.07835(19) 0.30362(16) 0.05482(13) 0.0226(4) Uani 1 1 d . . . . .
H19A H 0.0472 0.3529 0.0001 0.034 Uiso 1 1 calc R U . . .
H19B H 0.0252 0.2547 0.0759 0.034 Uiso 1 1 calc R U . . .
H19C H 0.1641 0.2679 0.0356 0.034 Uiso 1 1 calc R U . . .
C20 C 0.1598(2) 0.43426(16) 0.10529(14) 0.0252(4) Uani 1 1 d . . . . .
H20A H 0.2449 0.3985 0.0842 0.038 Uiso 1 1 calc R U . . .
H20B H 0.1605 0.4674 0.1593 0.038 Uiso 1 1 calc R U . . .
H20C H 0.1277 0.4854 0.0520 0.038 Uiso 1 1 calc R U . . .
C21 C 0.22609(17) -0.00018(14) 0.14812(13) 0.0177(4) Uani 1 1 d . . . . .
C22 C 0.2157(2) -0.08980(15) 0.22843(15) 0.0247(4) Uani 1 1 d . . . . .
H22A H 0.2227 -0.1502 0.2006 0.037 Uiso 1 1 calc R U . . .
H22B H 0.1347 -0.0750 0.2685 0.037 Uiso 1 1 calc R U . . .
H22C H 0.2829 -0.1019 0.2678 0.037 Uiso 1 1 calc R U . . .
C23 C 0.1249(2) 0.01926(17) 0.08308(16) 0.0292(5) Uani 1 1 d . . . . .
H23A H 0.1362 0.0750 0.0303 0.044 Uiso 1 1 calc R U . . .
H23B H 0.0425 0.0373 0.1205 0.044 Uiso 1 1 calc R U . . .
H23C H 0.1312 -0.0420 0.0568 0.044 Uiso 1 1 calc R U . . .
C24 C 0.35472(18) -0.02158(15) 0.08814(14) 0.0218(4) Uani 1 1 d . . . . .
H24A H 0.3638 -0.0808 0.0579 0.033 Uiso 1 1 calc R U . . .
H24B H 0.4197 -0.0350 0.1298 0.033 Uiso 1 1 calc R U . . .
H24C H 0.3630 0.0373 0.0383 0.033 Uiso 1 1 calc R U . . .
C25 C 0.42458(16) 0.27108(14) 0.23204(12) 0.0132(3) Uani 1 1 d . . . . .
C26 C 0.46961(16) 0.16646(14) 0.25047(12) 0.0142(3) Uani 1 1 d . . . . .
H26 H 0.4255 0.1257 0.2989 0.017 Uiso 1 1 calc R U . . .
C27 C 0.57933(16) 0.12187(14) 0.19775(13) 0.0160(4) Uani 1 1 d . . . . .
C28 C 0.64512(17) 0.17968(15) 0.12619(13) 0.0205(4) Uani 1 1 d . . . . .
H28 H 0.7204 0.1488 0.0908 0.025 Uiso 1 1 calc R U . . .
C29 C 0.59837(18) 0.28339(15) 0.10754(13) 0.0206(4) Uani 1 1 d . . . . .
C30 C 0.48930(17) 0.32971(14) 0.15964(13) 0.0168(4) Uani 1 1 d . . . . .
H30 H 0.4589 0.4010 0.1460 0.020 Uiso 1 1 calc R U . . .
C31 C 0.6678(2) 0.34653(17) 0.02898(16) 0.0311(5) Uani 1 1 d . . . . .
C32 C 0.63457(18) 0.01093(15) 0.22320(14) 0.0219(4) Uani 1 1 d . . . . .


_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
S001 P002 1.9394(7) . ?
S005 P003 1.9382(6) . ?
S006 P004 1.9240(7) . ?
P002 N00F 1.6541(15) . ?
P002 N00I 1.6745(14) . ?
P002 N00H 1.6752(14) . ?
P002 P004 2.5136(7) . ?
P003 N00G 1.6557(15) . ?
P003 N00E 1.6841(14) 2_666 ?
P003 N00E 1.6855(15) . ?
P003 P003 2.5134(9) 2_666 ?
P004 N00J 1.6351(16) . ?
P004 N00I 1.6955(15) . ?
P004 N00H 1.7173(14) . ?
F4 C12 1.317(2) . ?
F1X F3Y 0.755(6) . ?
F1X C31 1.186(5) . ?
F1X F1Y 1.372(7) . ?
F1Y F3X 1.267(6) . ?
F1Y C31 1.385(4) . ?
F2X F2Y 0.932(6) . ?
F2X C31 1.429(5) . ?
F2Y C31 1.188(4) . ?
F2Y F3X 1.295(7) . ?
F3X C31 1.376(4) . ?
F3Y C31 1.371(4) . ?
F1 C11 1.333(2) . ?
F2 C11 1.337(2) . ?
F3 C11 1.347(2) . ?
F5 C12 1.318(3) . ?
F6 C12 1.314(3) . ?
F7 C32 1.336(2) . ?
F8 C32 1.338(2) . ?
F9 C32 1.333(2) . ?
N00E C1 1.495(2) . ?
N00E P003 1.6841(14) 2_666 ?
N00F C25 1.417(2) . ?
N00F H2X 0.83(3) . ?
N00G C5 1.403(2) . ?
N00G H3X 0.74(3) . ?
N00H C13 1.502(2) . ?
N00I C18 1.495(2) . ?
N00J C21 1.501(2) . ?
N00J H1X 0.81(3) . ?
C1 C2 1.522(3) . ?
C1 C4 1.524(2) . ?
C1 C3 1.527(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.391(2) . ?
C5 C10 1.404(2) . ?
C6 C7 1.397(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(3) . ?
C7 C11 1.500(3) . ?
C8 C9 1.392(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(2) . ?
C9 C12 1.498(2) . ?
C10 H10 0.9500 . ?
C13 C14 1.523(3) . ?
C13 C16 1.528(2) . ?
C13 C15 1.529(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.524(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.524(3) . ?
C18 C20 1.528(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.523(3) . ?
C21 C23 1.530(3) . ?
C21 C24 1.530(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.393(3) . ?
C25 C30 1.395(2) . ?
C26 C27 1.390(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(3) . ?
C27 C32 1.497(3) . ?
C28 C29 1.385(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(3) . ?
C29 C31 1.506(3) . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00F P002 N00I 110.85(8) . . ?
N00F P002 N00H 110.20(8) . . ?
N00I P002 N00H 84.60(7) . . ?
N00F P002 S001 107.53(6) . . ?
N00I P002 S001 120.00(6) . . ?
N00H P002 S001 122.05(5) . . ?
N00F P002 P004 122.43(6) . . ?
N00I P002 P004 42.09(5) . . ?
N00H P002 P004 42.84(5) . . ?
S001 P002 P004 130.02(3) . . ?
N00G P003 N00E 113.72(8) . 2_666 ?
N00G P003 N00E 112.70(8) . . ?
N00E P003 N00E 83.52(7) 2_666 . ?
N00G P003 S005 106.67(6) . . ?
N00E P003 S005 118.28(5) 2_666 . ?
N00E P003 S005 120.87(6) . . ?
N00G P003 P003 121.90(6) . 2_666 ?
N00E P003 P003 41.78(5) 2_666 2_666 ?
N00E P003 P003 41.74(5) . 2_666 ?
S005 P003 P003 131.42(3) . 2_666 ?
N00J P004 N00I 105.98(8) . . ?
N00J P004 N00H 110.32(8) . . ?
N00I P004 N00H 82.68(7) . . ?
N00J P004 S006 114.03(6) . . ?
N00I P004 S006 121.29(6) . . ?
N00H P004 S006 118.36(5) . . ?
N00J P004 P002 118.48(6) . . ?
N00I P004 P002 41.45(5) . . ?
N00H P004 P002 41.55(5) . . ?
S006 P004 P002 127.49(3) . . ?
F3Y F1X C31 86.9(7) . . ?
F3Y F1X F1Y 151.5(8) . . ?
C31 F1X F1Y 65.1(3) . . ?
F3X F1Y F1X 104.9(3) . . ?
F3X F1Y C31 62.3(2) . . ?
F1X F1Y C31 50.9(2) . . ?
F2Y F2X C31 55.8(3) . . ?
F2X F2Y C31 83.9(4) . . ?
F2X F2Y F3X 149.2(6) . . ?
C31 F2Y F3X 67.1(3) . . ?
F1Y F3X F2Y 111.4(3) . . ?
F1Y F3X C31 63.1(3) . . ?
F2Y F3X C31 52.7(2) . . ?
F1X F3Y C31 59.7(5) . . ?
C1 N00E P003 131.50(11) . 2_666 ?
C1 N00E P003 130.69(12) . . ?
P003 N00E P003 96.47(7) 2_666 . ?
C25 N00F P002 129.25(12) . . ?
C25 N00F H2X 114.6(17) . . ?
P002 N00F H2X 113.8(17) . . ?
C5 N00G P003 134.72(13) . . ?
C5 N00G H3X 113.8(19) . . ?
P003 N00G H3X 111.4(19) . . ?
C13 N00H P002 128.36(11) . . ?
C13 N00H P004 130.97(11) . . ?
P002 N00H P004 95.61(7) . . ?
C18 N00I P002 129.56(12) . . ?
C18 N00I P004 131.87(12) . . ?
P002 N00I P004 96.47(7) . . ?
C21 N00J P004 134.20(13) . . ?
C21 N00J H1X 114.1(18) . . ?
P004 N00J H1X 111.7(18) . . ?
N00E C1 C2 108.66(15) . . ?
N00E C1 C4 107.61(14) . . ?
C2 C1 C4 109.98(15) . . ?
N00E C1 C3 109.41(15) . . ?
C2 C1 C3 110.53(17) . . ?
C4 C1 C3 110.58(17) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N00G 123.85(15) . . ?
C6 C5 C10 119.04(16) . . ?
N00G C5 C10 117.10(15) . . ?
C5 C6 C7 119.74(16) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 121.62(17) . . ?
C8 C7 C11 120.06(16) . . ?
C6 C7 C11 118.29(16) . . ?
C7 C8 C9 118.27(16) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C10 C9 C8 121.38(16) . . ?
C10 C9 C12 120.30(16) . . ?
C8 C9 C12 118.32(16) . . ?
C9 C10 C5 119.94(16) . . ?
C9 C10 H10 120.0 . . ?
C5 C10 H10 120.0 . . ?
F1 C11 F2 106.62(16) . . ?
F1 C11 F3 106.41(16) . . ?
F2 C11 F3 106.36(16) . . ?
F1 C11 C7 112.53(16) . . ?
F2 C11 C7 111.92(16) . . ?
F3 C11 C7 112.56(16) . . ?
F6 C12 F4 106.72(19) . . ?
F6 C12 F5 106.2(2) . . ?
F4 C12 F5 106.30(19) . . ?
F6 C12 C9 111.40(18) . . ?
F4 C12 C9 114.01(16) . . ?
F5 C12 C9 111.72(17) . . ?
N00H C13 C14 108.17(14) . . ?
N00H C13 C16 108.13(13) . . ?
C14 C13 C16 110.06(15) . . ?
N00H C13 C15 110.64(14) . . ?
C14 C13 C15 109.84(15) . . ?
C16 C13 C15 109.97(15) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N00I C18 C19 108.29(14) . . ?
N00I C18 C17 109.98(14) . . ?
C19 C18 C17 110.22(15) . . ?
N00I C18 C20 107.86(14) . . ?
C19 C18 C20 109.93(16) . . ?
C17 C18 C20 110.49(16) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N00J C21 C22 110.70(15) . . ?
N00J C21 C23 111.33(16) . . ?
C22 C21 C23 111.10(17) . . ?
N00J C21 C24 104.79(14) . . ?
C22 C21 C24 109.40(16) . . ?
C23 C21 C24 109.32(16) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 119.45(16) . . ?
C26 C25 N00F 121.37(15) . . ?
C30 C25 N00F 119.01(16) . . ?
C27 C26 C25 119.78(16) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 121.21(17) . . ?
C28 C27 C32 118.55(17) . . ?
C26 C27 C32 120.04(16) . . ?
C29 C28 C27 118.46(17) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C28 C29 C30 121.36(17) . . ?
C28 C29 C31 118.88(18) . . ?
C30 C29 C31 119.76(18) . . ?
C29 C30 C25 119.73(17) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
F1X C31 F2Y 124.6(4) . . ?
F1X C31 F3Y 33.4(3) . . ?
F2Y C31 F3Y 111.8(4) . . ?
F1X C31 F3X 109.4(4) . . ?
F2Y C31 F3X 60.1(4) . . ?
F3Y C31 F3X 133.9(3) . . ?
F1X C31 F1Y 64.0(4) . . ?
F2Y C31 F1Y 110.4(4) . . ?
F3Y C31 F1Y 97.2(3) . . ?
F3X C31 F1Y 54.6(3) . . ?
F1X C31 F2X 107.4(4) . . ?
F2Y C31 F2X 40.4(3) . . ?
F3Y C31 F2X 79.9(3) . . ?
F3X C31 F2X 100.0(3) . . ?
F1Y C31 F2X 141.0(3) . . ?
F1X C31 C29 117.1(3) . . ?
F2Y C31 C29 116.2(2) . . ?
F3Y C31 C29 110.6(2) . . ?
F3X C31 C29 112.9(2) . . ?
F1Y C31 C29 108.9(2) . . ?
F2X C31 C29 108.4(2) . . ?
F9 C32 F7 106.28(16) . . ?
F9 C32 F8 106.69(17) . . ?
F7 C32 F8 106.23(17) . . ?
F9 C32 C27 111.74(17) . . ?
F7 C32 C27 113.13(16) . . ?
F8 C32 C27 112.31(16) . . ?

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
F3Y F1X F1Y F3X -21.8(19) . . . . ?
C31 F1X F1Y F3X -33.3(3) . . . . ?
F3Y F1X F1Y C31 11.5(16) . . . . ?
C31 F2X F2Y F3X 19.2(8) . . . . ?
F1X F1Y F3X F2Y 7.0(4) . . . . ?
C31 F1Y F3X F2Y -21.7(2) . . . . ?
F1X F1Y F3X C31 28.8(3) . . . . ?
F2X F2Y F3X F1Y 3.7(11) . . . . ?
C31 F2Y F3X F1Y 24.5(3) . . . . ?
F2X F2Y F3X C31 -20.8(9) . . . . ?
F1Y F1X F3Y C31 -10.5(15) . . . . ?
N00G P003 N00E C1 -79.22(16) . . . . ?
N00E P003 N00E C1 167.74(19) 2_666 . . . ?
S005 P003 N00E C1 48.55(16) . . . . ?
P003 P003 N00E C1 167.74(19) 2_666 . . . ?
N00G P003 N00E P003 113.04(8) . . . 2_666 ?
N00E P003 N00E P003 0.0 2_666 . . 2_666 ?
S005 P003 N00E P003 -119.19(6) . . . 2_666 ?
N00I P002 N00F C25 -42.62(17) . . . . ?
N00H P002 N00F C25 49.26(17) . . . . ?
S001 P002 N00F C25 -175.57(14) . . . . ?
P004 P002 N00F C25 3.04(18) . . . . ?
N00E P003 N00G C5 53.08(19) 2_666 . . . ?
N00E P003 N00G C5 -39.8(2) . . . . ?
S005 P003 N00G C5 -174.71(16) . . . . ?
P003 P003 N00G C5 6.4(2) 2_666 . . . ?
N00F P002 N00H C13 87.05(15) . . . . ?
N00I P002 N00H C13 -162.70(15) . . . . ?
S001 P002 N00H C13 -40.47(16) . . . . ?
P004 P002 N00H C13 -156.62(18) . . . . ?
N00F P002 N00H P004 -116.33(8) . . . . ?
N00I P002 N00H P004 -6.08(7) . . . . ?
S001 P002 N00H P004 116.15(6) . . . . ?
N00J P004 N00H C13 -93.93(16) . . . . ?
N00I P004 N00H C13 161.69(15) . . . . ?
S006 P004 N00H C13 39.96(16) . . . . ?
P002 P004 N00H C13 155.66(18) . . . . ?
N00J P004 N00H P002 110.41(8) . . . . ?
N00I P004 N00H P002 6.03(7) . . . . ?
S006 P004 N00H P002 -115.70(6) . . . . ?
N00F P002 N00I C18 -79.49(16) . . . . ?
N00H P002 N00I C18 170.93(15) . . . . ?
S001 P002 N00I C18 46.82(16) . . . . ?
P004 P002 N00I C18 164.77(19) . . . . ?
N00F P002 N00I P004 115.75(8) . . . . ?
N00H P002 N00I P004 6.17(7) . . . . ?
S001 P002 N00I P004 -117.95(6) . . . . ?
N00J P004 N00I C18 80.63(16) . . . . ?
N00H P004 N00I C18 -170.25(16) . . . . ?
S006 P004 N00I C18 -51.41(17) . . . . ?
P002 P004 N00I C18 -164.21(19) . . . . ?
N00J P004 N00I P002 -115.15(8) . . . . ?
N00H P004 N00I P002 -6.04(7) . . . . ?
S006 P004 N00I P002 112.81(6) . . . . ?
N00I P004 N00J C21 -143.68(17) . . . . ?
N00H P004 N00J C21 128.34(17) . . . . ?
S006 P004 N00J C21 -7.69(19) . . . . ?
P002 P004 N00J C21 173.35(15) . . . . ?
P003 N00E C1 C2 -32.8(2) 2_666 . . . ?
P003 N00E C1 C2 163.53(14) . . . . ?
P003 N00E C1 C4 -151.88(13) 2_666 . . . ?
P003 N00E C1 C4 44.5(2) . . . . ?
P003 N00E C1 C3 87.9(2) 2_666 . . . ?
P003 N00E C1 C3 -75.7(2) . . . . ?
P003 N00G C5 C6 5.3(3) . . . . ?
P003 N00G C5 C10 -175.65(14) . . . . ?
N00G C5 C6 C7 178.81(16) . . . . ?
C10 C5 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
C5 C6 C7 C11 177.48(16) . . . . ?
C6 C7 C8 C9 0.8(3) . . . . ?
C11 C7 C8 C9 -177.28(17) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C7 C8 C9 C12 179.97(17) . . . . ?
C8 C9 C10 C5 -0.7(3) . . . . ?
C12 C9 C10 C5 179.21(17) . . . . ?
C6 C5 C10 C9 0.8(3) . . . . ?
N00G C5 C10 C9 -178.23(16) . . . . ?
C8 C7 C11 F1 -138.72(18) . . . . ?
C6 C7 C11 F1 43.1(2) . . . . ?
C8 C7 C11 F2 101.2(2) . . . . ?
C6 C7 C11 F2 -76.9(2) . . . . ?
C8 C7 C11 F3 -18.5(3) . . . . ?
C6 C7 C11 F3 163.35(17) . . . . ?
C10 C9 C12 F6 -125.9(2) . . . . ?
C8 C9 C12 F6 54.0(3) . . . . ?
C10 C9 C12 F4 -5.1(3) . . . . ?
C8 C9 C12 F4 174.83(18) . . . . ?
C10 C9 C12 F5 115.5(2) . . . . ?
C8 C9 C12 F5 -64.6(3) . . . . ?
P002 N00H C13 C14 -163.80(12) . . . . ?
P004 N00H C13 C14 47.7(2) . . . . ?
P002 N00H C13 C16 -44.64(19) . . . . ?
P004 N00H C13 C16 166.90(13) . . . . ?
P002 N00H C13 C15 75.84(18) . . . . ?
P004 N00H C13 C15 -72.62(19) . . . . ?
P002 N00I C18 C19 165.04(13) . . . . ?
P004 N00I C18 C19 -35.5(2) . . . . ?
P002 N00I C18 C17 -74.46(19) . . . . ?
P004 N00I C18 C17 85.01(19) . . . . ?
P002 N00I C18 C20 46.1(2) . . . . ?
P004 N00I C18 C20 -154.42(14) . . . . ?
P004 N00J C21 C22 -61.5(2) . . . . ?
P004 N00J C21 C23 62.6(2) . . . . ?
P004 N00J C21 C24 -179.36(14) . . . . ?
P002 N00F C25 C26 -55.8(2) . . . . ?
P002 N00F C25 C30 128.90(16) . . . . ?
C30 C25 C26 C27 1.0(2) . . . . ?
N00F C25 C26 C27 -174.26(15) . . . . ?
C25 C26 C27 C28 -0.4(3) . . . . ?
C25 C26 C27 C32 174.33(16) . . . . ?
C26 C27 C28 C29 -0.6(3) . . . . ?
C32 C27 C28 C29 -175.40(17) . . . . ?
C27 C28 C29 C30 1.0(3) . . . . ?
C27 C28 C29 C31 -178.98(18) . . . . ?
C28 C29 C30 C25 -0.3(3) . . . . ?
C31 C29 C30 C25 179.61(18) . . . . ?
C26 C25 C30 C29 -0.7(3) . . . . ?
N00F C25 C30 C29 174.72(16) . . . . ?
F3Y F1X C31 F2Y -76.8(9) . . . . ?
F1Y F1X C31 F2Y 97.7(6) . . . . ?
F1Y F1X C31 F3Y 174.5(8) . . . . ?
F3Y F1X C31 F3X -143.3(6) . . . . ?
F1Y F1X C31 F3X 31.2(3) . . . . ?
F3Y F1X C31 F1Y -174.5(8) . . . . ?
F3Y F1X C31 F2X -35.7(8) . . . . ?
F1Y F1X C31 F2X 138.8(3) . . . . ?
F3Y F1X C31 C29 86.5(7) . . . . ?
F1Y F1X C31 C29 -99.0(3) . . . . ?
F2X F2Y C31 F1X 75.5(7) . . . . ?
F3X F2Y C31 F1X -94.0(6) . . . . ?
F2X F2Y C31 F3Y 40.3(5) . . . . ?
F3X F2Y C31 F3Y -129.2(3) . . . . ?
F2X F2Y C31 F3X 169.5(5) . . . . ?
F2X F2Y C31 F1Y 147.3(4) . . . . ?
F3X F2Y C31 F1Y -22.1(3) . . . . ?
F3X F2Y C31 F2X -169.5(5) . . . . ?
F2X F2Y C31 C29 -88.0(5) . . . . ?
F3X F2Y C31 C29 102.6(3) . . . . ?
F1X F3Y C31 F2Y 120.4(7) . . . . ?
F1X F3Y C31 F3X 51.5(9) . . . . ?
F1X F3Y C31 F1Y 5.0(7) . . . . ?
F1X F3Y C31 F2X 145.6(7) . . . . ?
F1X F3Y C31 C29 -108.4(7) . . . . ?
F1Y F3X C31 F1X -34.8(4) . . . . ?
F2Y F3X C31 F1X 119.5(4) . . . . ?
F1Y F3X C31 F2Y -154.3(3) . . . . ?
F1Y F3X C31 F3Y -62.0(5) . . . . ?
F2Y F3X C31 F3Y 92.4(5) . . . . ?
F2Y F3X C31 F1Y 154.3(3) . . . . ?
F1Y F3X C31 F2X -147.4(3) . . . . ?
F2Y F3X C31 F2X 6.9(3) . . . . ?
F1Y F3X C31 C29 97.6(3) . . . . ?
F2Y F3X C31 C29 -108.1(3) . . . . ?
F3X F1Y C31 F1X 143.2(4) . . . . ?
F3X F1Y C31 F2Y 23.6(3) . . . . ?
F1X F1Y C31 F2Y -119.6(4) . . . . ?
F3X F1Y C31 F3Y 140.2(3) . . . . ?
F1X F1Y C31 F3Y -3.0(4) . . . . ?
F1X F1Y C31 F3X -143.2(4) . . . . ?
F3X F1Y C31 F2X 57.4(5) . . . . ?
F1X F1Y C31 F2X -85.8(6) . . . . ?
F3X F1Y C31 C29 -105.1(3) . . . . ?
F1X F1Y C31 C29 111.7(4) . . . . ?
F2Y F2X C31 F1X -123.4(5) . . . . ?
F2Y F2X C31 F3Y -142.4(5) . . . . ?
F2Y F2X C31 F3X -9.3(4) . . . . ?
F2Y F2X C31 F1Y -53.5(7) . . . . ?
F2Y F2X C31 C29 109.1(4) . . . . ?
C28 C29 C31 F1X -68.3(5) . . . . ?
C30 C29 C31 F1X 111.8(4) . . . . ?
C28 C29 C31 F2Y 96.5(4) . . . . ?
C30 C29 C31 F2Y -83.5(5) . . . . ?
C28 C29 C31 F3Y -32.4(3) . . . . ?
C30 C29 C31 F3Y 147.7(3) . . . . ?
C28 C29 C31 F3X 163.2(3) . . . . ?
C30 C29 C31 F3X -16.7(4) . . . . ?
C28 C29 C31 F1Y -138.1(3) . . . . ?
C30 C29 C31 F1Y 42.0(3) . . . . ?
C28 C29 C31 F2X 53.4(3) . . . . ?
C30 C29 C31 F2X -126.5(3) . . . . ?
C28 C27 C32 F9 72.1(2) . . . . ?
C26 C27 C32 F9 -102.8(2) . . . . ?
C28 C27 C32 F7 -168.01(17) . . . . ?
C26 C27 C32 F7 17.1(2) . . . . ?
C28 C27 C32 F8 -47.8(2) . . . . ?
C26 C27 C32 F8 137.37(18) . . . . ?

_refine_diff_density_max         0.536
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.059

