# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_rom148
_database_code_depnum_ccdc_archive 'CCDC 2097389'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;
_audit_creation_date             2021-02-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H47 Cl N3 O2 P'
_chemical_formula_sum            'C33 H47 Cl N3 O2 P'
_chemical_formula_weight         584.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   17.5759(5)
_cell_length_b                   11.0110(4)
_cell_length_c                   36.5877(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.4690(10)
_cell_angle_gamma                90
_cell_volume                     7080.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    55159
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.505
_cell_measurement_theta_min      2.183
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.156
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            55159
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         2.183
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6217
_reflns_number_total             8144
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         8144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+8.9314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1264
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C32A) = Uanis(C32B)
Uanis(C33A) = Uanis(C33B) = Uanis(C32A) = Uanis(C32B)
Uanis(Cl1B) = Uanis(Cl1A)
Uanis(C34B) = Uanis(C34A)
Uanis(N3A) = Uanis(N3B)
Uanis(C32B) = Uanis(C32A) = Uanis(C33A) = Uanis(C33B) = Uanis(C34A) =
Uanis(C34B)
Uanis(Cl1A) = Uanis(Cl1B)
3. Others
 Sof(Cl1B)=Sof(C32B)=Sof(H32B)=Sof(C33A)=Sof(H33c)=Sof(H33d)=Sof(C34B)=
 Sof(N3B)=1-FVAR(1)
 Sof(C32A)=Sof(H32A)=Sof(N3A)=Sof(C34A)=Sof(Cl1A)=Sof(C33B)=Sof(H33a)=
 Sof(H33b)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C32A(H32A), C32B(H32B)
4.b Secondary CH2 refined with riding coordinates:
 C17(H17a,H17b), C16(H16a,H16b), C33B(H33a,H33b), C33A(H33c,H33d)
4.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C7(H7), C19(H19), C13(H13)
4.d Idealised Me refined as rotating group:
 C24(H24a,H24b,H24c), C30(H30a,H30b,H30c), C29(H29a,H29b,H29c), C23(H23a,H23b,
 H23c), C5(H5a,H5b,H5c), C28(H28a,H28b,H28c), C11(H11a,H11b,H11c), C4(H4a,H4b,
 H4c), C12(H12a,H12b,H12c), C10(H10a,H10b,H10c), C22(H22a,H22b,H22c), C6(H6a,
 H6b,H6c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.30697(3) 0.30804(5) 0.59861(2) 0.01872(12) Uani 1 1 d . . . . .
C32A C 0.2366(2) 0.2374(4) 0.56586(11) 0.0281(5) Uani 0.643(4) 1 d . . P A 1
H32A H 0.277790 0.222522 0.547711 0.034 Uiso 0.643(4) 1 calc R U P A 1
O2 O 0.27640(7) 0.24964(12) 0.63857(3) 0.0189(3) Uani 1 1 d . . . . .
O1 O 0.26939(7) 0.43749(12) 0.61325(4) 0.0208(3) Uani 1 1 d . . . . .
N2 N 0.37557(9) 0.19744(14) 0.59758(4) 0.0202(3) Uani 1 1 d . . . . .
N1 N 0.36295(9) 0.38867(15) 0.56988(4) 0.0232(4) Uani 1 1 d . . . . .
C25 C 0.34881(10) -0.01663(17) 0.68850(5) 0.0184(4) Uani 1 1 d . . . . .
H25 H 0.339841 -0.064974 0.709536 0.022 Uiso 1 1 calc R U . . .
C20 C 0.41019(10) -0.04726(17) 0.66637(5) 0.0184(4) Uani 1 1 d . . . . .
C26 C 0.29939(10) 0.08144(17) 0.68160(5) 0.0170(4) Uani 1 1 d . . . . .
C27 C 0.23409(11) 0.11494(17) 0.70720(5) 0.0191(4) Uani 1 1 d . . . . .
C31 C 0.31469(10) 0.14635(16) 0.65015(5) 0.0163(4) Uani 1 1 d . . . . .
C18 C 0.37417(10) 0.11671(17) 0.62691(5) 0.0178(4) Uani 1 1 d . . . . .
C15 C 0.29263(10) 0.54017(17) 0.59417(5) 0.0194(4) Uani 1 1 d . . . . .
C2 C 0.26576(10) 0.65681(17) 0.59953(5) 0.0188(4) Uani 1 1 d . . . . .
C7 C 0.29894(10) 0.74541(17) 0.57709(5) 0.0194(4) Uani 1 1 d . . . . .
H7 H 0.282224 0.826993 0.579652 0.023 Uiso 1 1 calc R U . . .
C19 C 0.42269(11) 0.02143(17) 0.63477(5) 0.0206(4) Uani 1 1 d . . . . .
H19 H 0.463804 0.002823 0.619034 0.025 Uiso 1 1 calc R U . . .
C21 C 0.46603(11) -0.14890(18) 0.67683(5) 0.0216(4) Uani 1 1 d . . . . .
C8 C 0.35483(10) 0.72106(17) 0.55132(5) 0.0190(4) Uani 1 1 d . . . . .
N3A N 0.0912(12) 0.0403(19) 0.5362(2) 0.0317(16) Uani 0.643(4) 1 d . . P A 1
C3 C 0.20238(11) 0.68495(18) 0.62657(5) 0.0215(4) Uani 1 1 d . . . . .
C13 C 0.37991(11) 0.60160(18) 0.54702(5) 0.0209(4) Uani 1 1 d . . . . .
H13 H 0.417969 0.582164 0.529682 0.025 Uiso 1 1 calc R U . . .
C9 C 0.38850(11) 0.82080(18) 0.52697(5) 0.0226(4) Uani 1 1 d . . . . .
C24 C 0.43547(11) -0.23260(19) 0.70658(6) 0.0264(4) Uani 1 1 d . . . . .
H24A H 0.427478 -0.185826 0.729007 0.040 Uiso 1 1 calc R U . . .
H24B H 0.472252 -0.297679 0.711366 0.040 Uiso 1 1 calc R U . . .
H24C H 0.387053 -0.268003 0.698443 0.040 Uiso 1 1 calc R U . . .
C30 C 0.15834(11) 0.1145(2) 0.68598(6) 0.0264(5) Uani 1 1 d . . . . .
H30A H 0.159998 0.175682 0.666562 0.040 Uiso 1 1 calc R U . . .
H30B H 0.116665 0.133271 0.702681 0.040 Uiso 1 1 calc R U . . .
H30C H 0.150032 0.034088 0.675149 0.040 Uiso 1 1 calc R U . . .
C14 C 0.34816(11) 0.51273(18) 0.56849(5) 0.0202(4) Uani 1 1 d . . . . .
C17 C 0.44466(11) 0.22073(18) 0.57686(5) 0.0245(4) Uani 1 1 d . . . . .
H17A H 0.459423 0.148171 0.562601 0.029 Uiso 1 1 calc R U . . .
H17B H 0.487265 0.243135 0.593400 0.029 Uiso 1 1 calc R U . . .
C16 C 0.42418(12) 0.32636(19) 0.55147(6) 0.0270(5) Uani 1 1 d . . . . .
H16A H 0.468324 0.380969 0.548124 0.032 Uiso 1 1 calc R U . . .
H16B H 0.407208 0.296178 0.527252 0.032 Uiso 1 1 calc R U . . .
C29 C 0.24872(13) 0.24217(19) 0.72288(6) 0.0289(5) Uani 1 1 d . . . . .
H29A H 0.296646 0.242083 0.736758 0.043 Uiso 1 1 calc R U . . .
H29B H 0.206876 0.264753 0.739069 0.043 Uiso 1 1 calc R U . . .
H29C H 0.251959 0.300928 0.702837 0.043 Uiso 1 1 calc R U . . .
C23 C 0.53919(11) -0.0891(2) 0.69131(6) 0.0291(5) Uani 1 1 d . . . . .
H23A H 0.560540 -0.036600 0.672355 0.044 Uiso 1 1 calc R U . . .
H23B H 0.576230 -0.152164 0.697849 0.044 Uiso 1 1 calc R U . . .
H23C H 0.527514 -0.040414 0.712970 0.044 Uiso 1 1 calc R U . . .
C5 C 0.13156(11) 0.6110(2) 0.61646(5) 0.0258(4) Uani 1 1 d . . . . .
H5A H 0.115150 0.631773 0.591575 0.039 Uiso 1 1 calc R U . . .
H5B H 0.090637 0.629762 0.633599 0.039 Uiso 1 1 calc R U . . .
H5C H 0.143546 0.524201 0.617745 0.039 Uiso 1 1 calc R U . . .
C28 C 0.22665(13) 0.0258(2) 0.73889(6) 0.0297(5) Uani 1 1 d . . . . .
H28A H 0.216706 -0.055766 0.729286 0.044 Uiso 1 1 calc R U . . .
H28B H 0.184445 0.050834 0.754533 0.044 Uiso 1 1 calc R U . . .
H28C H 0.274006 0.025199 0.753215 0.044 Uiso 1 1 calc R U . . .
C11 C 0.35253(13) 0.94451(19) 0.53368(6) 0.0312(5) Uani 1 1 d . . . . .
H11A H 0.297988 0.940583 0.528018 0.047 Uiso 1 1 calc R U . . .
H11B H 0.376651 1.005188 0.517969 0.047 Uiso 1 1 calc R U . . .
H11C H 0.359794 0.967381 0.559353 0.047 Uiso 1 1 calc R U . . .
C4 C 0.22770(12) 0.6525(2) 0.66558(6) 0.0336(5) Uani 1 1 d . . . . .
H4A H 0.243493 0.567174 0.666448 0.050 Uiso 1 1 calc R U . . .
H4B H 0.185260 0.665183 0.682365 0.050 Uiso 1 1 calc R U . . .
H4C H 0.270518 0.704373 0.672862 0.050 Uiso 1 1 calc R U . . .
C12 C 0.47467(11) 0.8309(2) 0.53432(6) 0.0298(5) Uani 1 1 d . . . . .
H12A H 0.483502 0.854117 0.559868 0.045 Uiso 1 1 calc R U . . .
H12B H 0.496425 0.892732 0.518210 0.045 Uiso 1 1 calc R U . . .
H12C H 0.498904 0.752424 0.529567 0.045 Uiso 1 1 calc R U . . .
C10 C 0.37564(14) 0.7879(2) 0.48649(5) 0.0344(5) Uani 1 1 d . . . . .
H10A H 0.399601 0.709440 0.481320 0.052 Uiso 1 1 calc R U . . .
H10B H 0.398220 0.850663 0.471001 0.052 Uiso 1 1 calc R U . . .
H10C H 0.320917 0.782575 0.481393 0.052 Uiso 1 1 calc R U . . .
C22 C 0.48418(15) -0.2270(2) 0.64327(6) 0.0392(6) Uani 1 1 d . . . . .
H22A H 0.436754 -0.258506 0.632665 0.059 Uiso 1 1 calc R U . . .
H22B H 0.516873 -0.294984 0.650629 0.059 Uiso 1 1 calc R U . . .
H22C H 0.510510 -0.177391 0.625081 0.059 Uiso 1 1 calc R U . . .
C34A C 0.1393(4) 0.0854(6) 0.55312(13) 0.0281(5) Uani 0.643(4) 1 d . . P A 1
C6 C 0.18027(14) 0.8192(2) 0.62587(7) 0.0407(6) Uani 1 1 d . . . . .
H6A H 0.224856 0.868922 0.631986 0.061 Uiso 1 1 calc R U . . .
H6B H 0.140151 0.833999 0.643781 0.061 Uiso 1 1 calc R U . . .
H6C H 0.161635 0.840879 0.601411 0.061 Uiso 1 1 calc R U . . .
Cl1A Cl 0.1939(3) 0.3513(5) 0.53627(9) 0.0405(6) Uani 0.643(4) 1 d . . P A 1
C33B C 0.1839(2) 0.1475(3) 0.58367(9) 0.0281(5) Uani 0.643(4) 1 d . . P A 2
H33A H 0.226034 0.090938 0.589572 0.034 Uiso 0.643(4) 1 calc R U P A 2
H33B H 0.156329 0.161132 0.606797 0.034 Uiso 0.643(4) 1 calc R U P A 2
Cl1B Cl 0.1843(6) 0.3488(10) 0.54456(18) 0.0405(6) Uani 0.357(4) 1 d . . P A 2
C32B C 0.2195(4) 0.2620(7) 0.5749(2) 0.0281(5) Uani 0.357(4) 1 d . . P A 2
H32B H 0.188442 0.303340 0.594015 0.034 Uiso 0.357(4) 1 calc R U P A 2
C33A C 0.2190(4) 0.1283(5) 0.56546(17) 0.0281(5) Uani 0.357(4) 1 d . . P A 1
H33C H 0.227305 0.097078 0.590553 0.034 Uiso 0.357(4) 1 calc R U P A 1
H33D H 0.256306 0.086575 0.549666 0.034 Uiso 0.357(4) 1 calc R U P A 1
C34B C 0.1331(7) 0.0818(11) 0.5606(2) 0.0281(5) Uani 0.357(4) 1 d . . P A 2
N3B N 0.089(2) 0.041(4) 0.5444(6) 0.0317(16) Uani 0.357(4) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C32A 1.883(4) . ?
P1 O2 1.6889(13) . ?
P1 O1 1.6614(14) . ?
P1 N2 1.7144(16) . ?
P1 N1 1.6965(16) . ?
P1 C32B 1.831(8) . ?
C32A H32A 1.0000 . ?
C32A Cl1A 1.815(6) . ?
C32A C33A 1.240(7) . ?
O2 C31 1.386(2) . ?
O1 C15 1.392(2) . ?
N2 C18 1.394(2) . ?
N2 C17 1.459(2) . ?
N1 C14 1.391(3) . ?
N1 C16 1.447(2) . ?
C25 H25 0.9500 . ?
C25 C20 1.396(3) . ?
C25 C26 1.407(2) . ?
C20 C19 1.400(3) . ?
C20 C21 1.535(3) . ?
C26 C27 1.532(2) . ?
C26 C31 1.383(2) . ?
C27 C30 1.536(3) . ?
C27 C29 1.535(3) . ?
C27 C28 1.525(3) . ?
C31 C18 1.392(2) . ?
C18 C19 1.381(3) . ?
C15 C2 1.383(3) . ?
C15 C14 1.394(3) . ?
C2 C7 1.405(3) . ?
C2 C3 1.528(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(3) . ?
C19 H19 0.9500 . ?
C21 C24 1.527(3) . ?
C21 C23 1.535(3) . ?
C21 C22 1.535(3) . ?
C8 C13 1.397(3) . ?
C8 C9 1.536(3) . ?
N3A C34A 1.16(2) . ?
C3 C5 1.530(3) . ?
C3 C4 1.534(3) . ?
C3 C6 1.529(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(3) . ?
C9 C11 1.522(3) . ?
C9 C12 1.540(3) . ?
C9 C10 1.540(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.530(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C34A C33A 1.543(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C33B H33A 0.9900 . ?
C33B H33B 0.9900 . ?
C33B C32B 1.443(8) . ?
C33B C34B 1.421(12) . ?
Cl1B C32B 1.587(11) . ?
C32B H32B 1.0000 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34B N3B 1.07(4) . ?

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
O2 P1 C32A 100.46(14) . . ?
O2 P1 N2 88.70(7) . . ?
O2 P1 N1 157.79(8) . . ?
O2 P1 C32B 91.9(2) . . ?
O1 P1 C32A 107.38(14) . . ?
O1 P1 O2 85.27(6) . . ?
O1 P1 N2 153.90(8) . . ?
O1 P1 N1 89.13(7) . . ?
O1 P1 C32B 93.2(2) . . ?
N2 P1 C32A 98.68(14) . . ?
N2 P1 C32B 112.4(2) . . ?
N1 P1 C32A 101.72(14) . . ?
N1 P1 N2 86.93(8) . . ?
N1 P1 C32B 109.9(2) . . ?
P1 C32A H32A 90.8 . . ?
Cl1A C32A P1 111.1(3) . . ?
Cl1A C32A H32A 90.8 . . ?
C33A C32A P1 124.7(4) . . ?
C33A C32A H32A 90.8 . . ?
C33A C32A Cl1A 124.1(4) . . ?
C31 O2 P1 114.83(11) . . ?
C15 O1 P1 114.59(11) . . ?
C18 N2 P1 114.79(12) . . ?
C18 N2 C17 122.14(15) . . ?
C17 N2 P1 118.36(13) . . ?
C14 N1 P1 115.31(13) . . ?
C14 N1 C16 125.99(16) . . ?
C16 N1 P1 118.53(13) . . ?
C20 C25 H25 118.0 . . ?
C20 C25 C26 124.07(17) . . ?
C26 C25 H25 118.0 . . ?
C25 C20 C19 118.42(17) . . ?
C25 C20 C21 121.81(16) . . ?
C19 C20 C21 119.69(16) . . ?
C25 C26 C27 122.63(16) . . ?
C31 C26 C25 114.95(16) . . ?
C31 C26 C27 122.41(16) . . ?
C26 C27 C30 109.91(15) . . ?
C26 C27 C29 108.93(16) . . ?
C29 C27 C30 109.52(16) . . ?
C28 C27 C26 112.28(15) . . ?
C28 C27 C30 107.61(17) . . ?
C28 C27 C29 108.55(16) . . ?
O2 C31 C18 111.77(15) . . ?
C26 C31 O2 125.53(16) . . ?
C26 C31 C18 122.64(17) . . ?
C31 C18 N2 109.81(16) . . ?
C19 C18 N2 129.06(17) . . ?
C19 C18 C31 121.11(17) . . ?
O1 C15 C14 111.85(16) . . ?
C2 C15 O1 125.53(16) . . ?
C2 C15 C14 122.62(17) . . ?
C15 C2 C7 114.71(17) . . ?
C15 C2 C3 122.14(16) . . ?
C7 C2 C3 123.09(17) . . ?
C2 C7 H7 118.0 . . ?
C8 C7 C2 124.07(18) . . ?
C8 C7 H7 118.0 . . ?
C20 C19 H19 120.6 . . ?
C18 C19 C20 118.78(17) . . ?
C18 C19 H19 120.6 . . ?
C20 C21 C23 107.79(16) . . ?
C24 C21 C20 112.95(16) . . ?
C24 C21 C23 108.15(16) . . ?
C24 C21 C22 107.98(18) . . ?
C22 C21 C20 110.22(16) . . ?
C22 C21 C23 109.72(18) . . ?
C7 C8 C13 118.85(17) . . ?
C7 C8 C9 122.15(17) . . ?
C13 C8 C9 118.99(17) . . ?
C2 C3 C5 109.37(16) . . ?
C2 C3 C4 110.36(16) . . ?
C2 C3 C6 111.83(16) . . ?
C5 C3 C4 109.28(16) . . ?
C6 C3 C5 107.71(18) . . ?
C6 C3 C4 108.22(19) . . ?
C8 C13 H13 120.8 . . ?
C14 C13 C8 118.40(17) . . ?
C14 C13 H13 120.8 . . ?
C8 C9 C12 109.49(15) . . ?
C8 C9 C10 109.60(16) . . ?
C11 C9 C8 112.57(16) . . ?
C11 C9 C12 108.43(17) . . ?
C11 C9 C10 107.92(17) . . ?
C10 C9 C12 108.75(17) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C14 C15 108.65(16) . . ?
C13 C14 N1 130.00(18) . . ?
C13 C14 C15 121.35(18) . . ?
N2 C17 H17A 110.8 . . ?
N2 C17 H17B 110.8 . . ?
N2 C17 C16 104.85(15) . . ?
H17A C17 H17B 108.9 . . ?
C16 C17 H17A 110.8 . . ?
C16 C17 H17B 110.8 . . ?
N1 C16 C17 104.47(15) . . ?
N1 C16 H16A 110.9 . . ?
N1 C16 H16B 110.9 . . ?
C17 C16 H16A 110.9 . . ?
C17 C16 H16B 110.9 . . ?
H16A C16 H16B 108.9 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3A C34A C33A 161.2(10) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H33A C33B H33B 106.2 . . ?
C32B C33B H33A 105.9 . . ?
C32B C33B H33B 105.9 . . ?
C34B C33B H33A 105.9 . . ?
C34B C33B H33B 105.9 . . ?
C34B C33B C32B 125.7(5) . . ?
P1 C32B H32B 90.2 . . ?
C33B C32B P1 120.0(5) . . ?
C33B C32B Cl1B 121.0(6) . . ?
C33B C32B H32B 90.2 . . ?
Cl1B C32B P1 119.0(6) . . ?
Cl1B C32B H32B 90.2 . . ?
C32A C33A C34A 121.7(5) . . ?
C32A C33A H33C 106.9 . . ?
C32A C33A H33D 106.9 . . ?
C34A C33A H33C 106.9 . . ?
C34A C33A H33D 106.9 . . ?
H33C C33A H33D 106.7 . . ?
N3B C34B C33B 172(2) . . ?

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
P1 C32A C33A C34A 149.7(4) . . . . ?
P1 O2 C31 C26 -179.07(15) . . . . ?
P1 O2 C31 C18 3.6(2) . . . . ?
P1 O1 C15 C2 175.54(15) . . . . ?
P1 O1 C15 C14 -5.1(2) . . . . ?
P1 N2 C18 C31 0.8(2) . . . . ?
P1 N2 C18 C19 -177.45(17) . . . . ?
P1 N2 C17 C16 -17.7(2) . . . . ?
P1 N1 C14 C15 4.5(2) . . . . ?
P1 N1 C14 C13 -176.31(17) . . . . ?
P1 N1 C16 C17 -26.9(2) . . . . ?
C32A P1 O2 C31 96.05(17) . . . . ?
C32A P1 O1 C15 -95.69(18) . . . . ?
C32A P1 N2 C18 -99.46(18) . . . . ?
C32A P1 N2 C17 104.33(19) . . . . ?
C32A P1 N1 C14 101.32(19) . . . . ?
C32A P1 N1 C16 -83.2(2) . . . . ?
O2 P1 C32A Cl1A 129.3(2) . . . . ?
O2 P1 C32A C33A -47.8(6) . . . . ?
O2 P1 O1 C15 164.81(13) . . . . ?
O2 P1 N2 C18 0.93(14) . . . . ?
O2 P1 N2 C17 -155.28(15) . . . . ?
O2 P1 N1 C14 -81.5(2) . . . . ?
O2 P1 N1 C16 94.0(2) . . . . ?
O2 P1 C32B C33B -38.0(6) . . . . ?
O2 P1 C32B Cl1B 142.6(6) . . . . ?
O2 C31 C18 N2 -2.7(2) . . . . ?
O2 C31 C18 C19 175.76(17) . . . . ?
O1 P1 C32A Cl1A 41.1(3) . . . . ?
O1 P1 C32A C33A -136.1(6) . . . . ?
O1 P1 O2 C31 -157.12(13) . . . . ?
O1 P1 N2 C18 77.4(2) . . . . ?
O1 P1 N2 C17 -78.8(2) . . . . ?
O1 P1 N1 C14 -6.26(15) . . . . ?
O1 P1 N1 C16 169.24(16) . . . . ?
O1 P1 C32B C33B -123.3(5) . . . . ?
O1 P1 C32B Cl1B 57.2(6) . . . . ?
O1 C15 C2 C7 179.24(17) . . . . ?
O1 C15 C2 C3 -3.4(3) . . . . ?
O1 C15 C14 N1 0.3(2) . . . . ?
O1 C15 C14 C13 -178.98(17) . . . . ?
N2 P1 C32A Cl1A -140.4(2) . . . . ?
N2 P1 C32A C33A 42.5(6) . . . . ?
N2 P1 O2 C31 -2.54(13) . . . . ?
N2 P1 O1 C15 87.6(2) . . . . ?
N2 P1 N1 C14 -160.44(15) . . . . ?
N2 P1 N1 C16 15.06(16) . . . . ?
N2 P1 C32B C33B 51.4(6) . . . . ?
N2 P1 C32B Cl1B -128.0(5) . . . . ?
N2 C18 C19 C20 179.45(19) . . . . ?
N2 C17 C16 N1 25.1(2) . . . . ?
N1 P1 C32A Cl1A -51.7(2) . . . . ?
N1 P1 C32A C33A 131.1(6) . . . . ?
N1 P1 O2 C31 -81.2(2) . . . . ?
N1 P1 O1 C15 6.33(13) . . . . ?
N1 P1 N2 C18 159.14(15) . . . . ?
N1 P1 N2 C17 2.93(15) . . . . ?
N1 P1 C32B C33B 146.4(5) . . . . ?
N1 P1 C32B Cl1B -33.0(6) . . . . ?
C25 C20 C19 C18 0.3(3) . . . . ?
C25 C20 C21 C24 16.2(3) . . . . ?
C25 C20 C21 C23 -103.2(2) . . . . ?
C25 C20 C21 C22 137.1(2) . . . . ?
C25 C26 C27 C30 -123.38(19) . . . . ?
C25 C26 C27 C29 116.6(2) . . . . ?
C25 C26 C27 C28 -3.6(3) . . . . ?
C25 C26 C31 O2 -176.74(17) . . . . ?
C25 C26 C31 C18 0.4(3) . . . . ?
C20 C25 C26 C27 -177.95(18) . . . . ?
C20 C25 C26 C31 1.3(3) . . . . ?
C26 C25 C20 C19 -1.7(3) . . . . ?
C26 C25 C20 C21 175.04(18) . . . . ?
C26 C31 C18 N2 179.85(17) . . . . ?
C26 C31 C18 C19 -1.7(3) . . . . ?
C27 C26 C31 O2 2.5(3) . . . . ?
C27 C26 C31 C18 179.65(17) . . . . ?
C31 C26 C27 C30 57.4(2) . . . . ?
C31 C26 C27 C29 -62.6(2) . . . . ?
C31 C26 C27 C28 177.15(18) . . . . ?
C31 C18 C19 C20 1.3(3) . . . . ?
C18 N2 C17 C16 -172.03(17) . . . . ?
C15 C2 C7 C8 -0.3(3) . . . . ?
C15 C2 C3 C5 -57.7(2) . . . . ?
C15 C2 C3 C4 62.5(2) . . . . ?
C15 C2 C3 C6 -176.9(2) . . . . ?
C2 C15 C14 N1 179.72(18) . . . . ?
C2 C15 C14 C13 0.4(3) . . . . ?
C2 C7 C8 C13 0.3(3) . . . . ?
C2 C7 C8 C9 179.01(17) . . . . ?
C7 C2 C3 C5 119.4(2) . . . . ?
C7 C2 C3 C4 -120.4(2) . . . . ?
C7 C2 C3 C6 0.2(3) . . . . ?
C7 C8 C13 C14 0.0(3) . . . . ?
C7 C8 C9 C11 -1.6(3) . . . . ?
C7 C8 C9 C12 119.1(2) . . . . ?
C7 C8 C9 C10 -121.7(2) . . . . ?
C19 C20 C21 C24 -167.08(18) . . . . ?
C19 C20 C21 C23 73.5(2) . . . . ?
C19 C20 C21 C22 -46.2(3) . . . . ?
C21 C20 C19 C18 -176.50(17) . . . . ?
C8 C13 C14 N1 -179.51(19) . . . . ?
C8 C13 C14 C15 -0.4(3) . . . . ?
N3A C34A C33A C32A 113(3) . . . . ?
C3 C2 C7 C8 -177.58(17) . . . . ?
C13 C8 C9 C11 177.11(17) . . . . ?
C13 C8 C9 C12 -62.2(2) . . . . ?
C13 C8 C9 C10 57.0(2) . . . . ?
C9 C8 C13 C14 -178.70(17) . . . . ?
C14 N1 C16 C17 148.07(19) . . . . ?
C14 C15 C2 C7 -0.1(3) . . . . ?
C14 C15 C2 C3 177.23(18) . . . . ?
C17 N2 C18 C31 156.07(17) . . . . ?
C17 N2 C18 C19 -22.2(3) . . . . ?
C16 N1 C14 C15 -170.61(18) . . . . ?
C16 N1 C14 C13 8.6(3) . . . . ?
Cl1A C32A C33A C34A -27.1(9) . . . . ?
C32B P1 O2 C31 109.8(3) . . . . ?
C32B P1 O1 C15 -103.6(3) . . . . ?
C32B P1 N2 C18 -90.6(3) . . . . ?
C32B P1 N2 C17 113.2(3) . . . . ?
C32B P1 N1 C14 86.8(3) . . . . ?
C32B P1 N1 C16 -97.7(3) . . . . ?
C34B C33B C32B P1 -157.9(6) . . . . ?
C34B C33B C32B Cl1B 21.5(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.130 0.250 292.7 64.9 ?
2 0.000 -0.130 0.750 292.7 64.9 ?
3 0.500 0.370 0.750 292.7 64.9 ?
4 0.500 0.630 0.250 292.7 64.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rom27
_database_code_depnum_ccdc_archive 'CCDC 2097391'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H45 N2 O3 P, 0.5(C6 H14)'
_chemical_formula_sum            'C34 H52 N2 O3 P'
_chemical_formula_weight         567.74

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   18.2720(6)
_cell_length_b                   16.6838(5)
_cell_length_c                   10.9853(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.6310(10)
_cell_angle_gamma                90
_cell_volume                     3310.90(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    27461
_cell_measurement_theta_min      1.661
_cell_measurement_theta_max      28.330

_exptl_crystal_description       rhomb
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_F_000             1236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    0.117
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. φ scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            27461
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.661
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8249
_reflns_number_gt                6654
_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       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0440P)²+1.5608P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8249
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.0991
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.23901(2) 0.45419(2) 0.60320(3) 0.01324(8) Uani 1 1 d . . . . .
O2 O 0.29846(5) 0.51811(5) 0.67590(8) 0.01450(19) Uani 1 1 d . . . . .
C3 C 0.26561(7) 0.57161(7) 0.75005(11) 0.0129(2) Uani 1 1 d . . . . .
C4 C 0.30383(7) 0.62608(8) 0.83174(12) 0.0141(3) Uani 1 1 d . . . . .
C5 C 0.38825(7) 0.63322(9) 0.84899(13) 0.0198(3) Uani 1 1 d . . . . .
C6 C 0.42419(8) 0.55203(10) 0.88674(16) 0.0293(4) Uani 1 1 d . . . . .
H6A H 0.408889 0.512513 0.821900 0.044 Uiso 1 1 calc R U . . .
H6B H 0.408451 0.534101 0.963731 0.044 Uiso 1 1 calc R U . . .
H6C H 0.478186 0.557629 0.898707 0.044 Uiso 1 1 calc R U . . .
C7 C 0.41697(9) 0.69462(10) 0.94874(16) 0.0306(4) Uani 1 1 d . . . . .
H7A H 0.471064 0.697593 0.957160 0.046 Uiso 1 1 calc R U . . .
H7B H 0.402469 0.678137 1.027359 0.046 Uiso 1 1 calc R U . . .
H7C H 0.395740 0.747357 0.925438 0.046 Uiso 1 1 calc R U . . .
C8 C 0.41059(9) 0.66151(10) 0.72668(16) 0.0301(4) Uani 1 1 d . . . . .
H8A H 0.393428 0.622547 0.661899 0.045 Uiso 1 1 calc R U . . .
H8B H 0.464586 0.666239 0.735574 0.045 Uiso 1 1 calc R U . . .
H8C H 0.387996 0.713799 0.704544 0.045 Uiso 1 1 calc R U . . .
C9 C 0.25909(7) 0.67522(8) 0.89281(12) 0.0152(3) Uani 1 1 d . . . . .
H9 H 0.282676 0.713366 0.949855 0.018 Uiso 1 1 calc R U . . .
C10 C 0.18182(7) 0.67166(7) 0.87508(12) 0.0143(3) Uani 1 1 d . . . . .
C11 C 0.13923(8) 0.72890(8) 0.94868(13) 0.0179(3) Uani 1 1 d . . . . .
C12 C 0.05575(9) 0.71708(11) 0.91921(19) 0.0382(4) Uani 1 1 d . . . . .
H12A H 0.039400 0.727642 0.831596 0.057 Uiso 1 1 calc R U . . .
H12B H 0.030866 0.754193 0.968748 0.057 Uiso 1 1 calc R U . . .
H12C H 0.043302 0.661820 0.938343 0.057 Uiso 1 1 calc R U . . .
C13 C 0.15676(10) 0.81627(9) 0.92146(15) 0.0295(4) Uani 1 1 d . . . . .
H13A H 0.140761 0.827515 0.833955 0.044 Uiso 1 1 calc R U . . .
H13B H 0.210190 0.825357 0.941707 0.044 Uiso 1 1 calc R U . . .
H13C H 0.130545 0.851854 0.971312 0.044 Uiso 1 1 calc R U . . .
C14 C 0.16183(11) 0.71347(10) 1.08653(14) 0.0349(4) Uani 1 1 d . . . . .
H14A H 0.151011 0.657650 1.105137 0.052 Uiso 1 1 calc R U . . .
H14B H 0.133988 0.749312 1.133433 0.052 Uiso 1 1 calc R U . . .
H14C H 0.214953 0.723580 1.109285 0.052 Uiso 1 1 calc R U . . .
C15 C 0.14588(7) 0.61634(8) 0.79059(12) 0.0145(3) Uani 1 1 d . . . . .
H15 H 0.093401 0.612887 0.776060 0.017 Uiso 1 1 calc R U . . .
C16 C 0.18892(7) 0.56664(7) 0.72854(11) 0.0129(2) Uani 1 1 d . . . . .
N17 N 0.16646(6) 0.50950(6) 0.63568(10) 0.0146(2) Uani 1 1 d . . . . .
C18 C 0.08924(7) 0.48679(8) 0.59696(13) 0.0183(3) Uani 1 1 d . . . . .
H18A H 0.076362 0.495042 0.507048 0.022 Uiso 1 1 calc R U . . .
H18B H 0.056933 0.521957 0.638373 0.022 Uiso 1 1 calc R U . . .
C19 C 0.07470(7) 0.39948(8) 0.62753(13) 0.0168(3) Uani 1 1 d . . . . .
H19A H 0.089805 0.390383 0.716817 0.020 Uiso 1 1 calc R U . . .
H19B H 0.021045 0.388179 0.607618 0.020 Uiso 1 1 calc R U . . .
N20 N 0.11592(6) 0.34438(6) 0.55758(10) 0.0145(2) Uani 1 1 d . . . . .
C21 C 0.09228(7) 0.33584(8) 0.43423(13) 0.0174(3) Uani 1 1 d . . . . .
H21 H 0.118405 0.299657 0.389631 0.021 Uiso 1 1 calc R U . . .
O22 O 0.03967(6) 0.37181(6) 0.37781(9) 0.0230(2) Uani 1 1 d . . . . .
C23 C 0.16385(7) 0.28398(8) 0.61918(12) 0.0137(2) Uani 1 1 d . . . . .
C24 C 0.14434(7) 0.20359(8) 0.60074(12) 0.0154(3) Uani 1 1 d . . . . .
H24 H 0.099303 0.190078 0.549837 0.019 Uiso 1 1 calc R U . . .
C25 C 0.18990(7) 0.14305(8) 0.65582(12) 0.0151(3) Uani 1 1 d . . . . .
C26 C 0.17263(8) 0.05387(8) 0.63270(13) 0.0177(3) Uani 1 1 d . . . . .
C27 C 0.09366(10) 0.04031(10) 0.5679(2) 0.0403(5) Uani 1 1 d . . . . .
H27A H 0.087762 0.064590 0.485815 0.060 Uiso 1 1 calc R U . . .
H27B H 0.058675 0.064997 0.616156 0.060 Uiso 1 1 calc R U . . .
H27C H 0.083847 -0.017359 0.560276 0.060 Uiso 1 1 calc R U . . .
C28 C 0.22708(10) 0.02046(9) 0.55249(15) 0.0290(4) Uani 1 1 d . . . . .
H28A H 0.218986 0.046883 0.471911 0.043 Uiso 1 1 calc R U . . .
H28B H 0.219263 -0.037368 0.541619 0.043 Uiso 1 1 calc R U . . .
H28C H 0.277879 0.030467 0.592543 0.043 Uiso 1 1 calc R U . . .
C29 C 0.18181(10) 0.00799(9) 0.75490(14) 0.0288(4) Uani 1 1 d . . . . .
H29A H 0.172189 -0.049100 0.738708 0.043 Uiso 1 1 calc R U . . .
H29B H 0.146682 0.028770 0.806344 0.043 Uiso 1 1 calc R U . . .
H29C H 0.232434 0.014962 0.797805 0.043 Uiso 1 1 calc R U . . .
C30 C 0.25473(7) 0.16649(8) 0.73174(12) 0.0148(3) Uani 1 1 d . . . . .
H30 H 0.285855 0.125600 0.771179 0.018 Uiso 1 1 calc R U . . .
C31 C 0.27675(7) 0.24590(8) 0.75341(11) 0.0129(2) Uani 1 1 d . . . . .
C32 C 0.35034(7) 0.26679(8) 0.83495(12) 0.0144(3) Uani 1 1 d . . . . .
C33 C 0.39028(8) 0.19094(9) 0.88958(14) 0.0212(3) Uani 1 1 d . . . . .
H33A H 0.401108 0.156087 0.822724 0.032 Uiso 1 1 calc R U . . .
H33B H 0.358533 0.162330 0.939497 0.032 Uiso 1 1 calc R U . . .
H33C H 0.436651 0.206051 0.941360 0.032 Uiso 1 1 calc R U . . .
C34 C 0.40223(7) 0.30953(9) 0.75770(13) 0.0200(3) Uani 1 1 d . . . . .
H34A H 0.411412 0.274579 0.689894 0.030 Uiso 1 1 calc R U . . .
H34B H 0.449260 0.321797 0.809823 0.030 Uiso 1 1 calc R U . . .
H34C H 0.379074 0.359409 0.724201 0.030 Uiso 1 1 calc R U . . .
C35 C 0.33651(8) 0.32040(9) 0.94284(13) 0.0208(3) Uani 1 1 d . . . . .
H35A H 0.315638 0.371701 0.910985 0.031 Uiso 1 1 calc R U . . .
H35B H 0.383388 0.329915 0.997050 0.031 Uiso 1 1 calc R U . . .
H35C H 0.301686 0.293793 0.989332 0.031 Uiso 1 1 calc R U . . .
C36 C 0.22934(7) 0.30560(7) 0.69471(11) 0.0126(2) Uani 1 1 d . . . . .
O37 O 0.24640(5) 0.38549(5) 0.71617(8) 0.01431(19) Uani 1 1 d . . . . .
C38 C 0.39793(12) -0.08070(14) 0.76987(18) 0.0486(5) Uani 1 1 d . . . . .
H38A H 0.405586 -0.038878 0.710424 0.073 Uiso 1 1 calc R U . . .
H38B H 0.346550 -0.099420 0.753506 0.073 Uiso 1 1 calc R U . . .
H38C H 0.431407 -0.125676 0.762058 0.073 Uiso 1 1 calc R U . . .
C39 C 0.41366(11) -0.04707(12) 0.89850(17) 0.0407(4) Uani 1 1 d . . . . .
H39A H 0.379072 -0.002181 0.905319 0.049 Uiso 1 1 calc R U . . .
H39B H 0.403388 -0.089143 0.957193 0.049 Uiso 1 1 calc R U . . .
C40 C 0.49160(10) -0.01736(11) 0.93618(16) 0.0346(4) Uani 1 1 d . . . . .
H40A H 0.525999 -0.062495 0.929901 0.042 Uiso 1 1 calc R U . . .
H40B H 0.501929 0.024114 0.876582 0.042 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 O2 1.6415(9) . ?
P1 O37 1.6798(10) . ?
P1 N17 1.6966(11) . ?
O2 C3 1.4027(15) . ?
C3 C16 1.3882(18) . ?
C3 C4 1.3894(17) . ?
C4 C9 1.3982(18) . ?
C4 C5 1.5303(18) . ?
C5 C7 1.534(2) . ?
C5 C6 1.535(2) . ?
C5 C8 1.536(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.3973(19) . ?
C9 H9 0.9500 . ?
C10 C15 1.4004(18) . ?
C10 C11 1.5364(18) . ?
C11 C12 1.524(2) . ?
C11 C14 1.530(2) . ?
C11 C13 1.532(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.3898(18) . ?
C15 H15 0.9500 . ?
C16 N17 1.4114(16) . ?
N17 C18 1.4612(16) . ?
C18 C19 1.5271(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N20 1.4753(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
N20 C21 1.3665(17) . ?
N20 C23 1.4361(16) . ?
C21 O22 1.2205(16) . ?
C21 H21 0.9500 . ?
C23 C24 1.3947(18) . ?
C23 C36 1.3974(17) . ?
C24 C25 1.3886(18) . ?
C24 H24 0.9500 . ?
C25 C30 1.3983(18) . ?
C25 C26 1.5342(18) . ?
C26 C27 1.527(2) . ?
C26 C28 1.530(2) . ?
C26 C29 1.532(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.3947(18) . ?
C30 H30 0.9500 . ?
C31 C36 1.4107(18) . ?
C31 C32 1.5396(17) . ?
C32 C35 1.5357(18) . ?
C32 C33 1.5371(19) . ?
C32 C34 1.5392(19) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O37 1.3810(15) . ?
C38 C39 1.507(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.506(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C40 1.505(3) 3_657 ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?

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
O2 P1 O37 96.31(5) . . ?
O2 P1 N17 91.45(5) . . ?
O37 P1 N17 101.21(5) . . ?
C3 O2 P1 112.73(8) . . ?
C16 C3 C4 123.08(12) . . ?
C16 C3 O2 111.85(11) . . ?
C4 C3 O2 125.02(11) . . ?
C3 C4 C9 114.83(12) . . ?
C3 C4 C5 122.04(12) . . ?
C9 C4 C5 123.09(11) . . ?
C4 C5 C7 111.77(12) . . ?
C4 C5 C6 110.32(11) . . ?
C7 C5 C6 108.04(12) . . ?
C4 C5 C8 108.11(12) . . ?
C7 C5 C8 108.20(12) . . ?
C6 C5 C8 110.39(13) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C4 124.02(12) . . ?
C10 C9 H9 118.0 . . ?
C4 C9 H9 118.0 . . ?
C9 C10 C15 118.94(12) . . ?
C9 C10 C11 118.77(11) . . ?
C15 C10 C11 122.30(12) . . ?
C12 C11 C14 107.54(14) . . ?
C12 C11 C13 108.28(13) . . ?
C14 C11 C13 108.66(13) . . ?
C12 C11 C10 112.19(12) . . ?
C14 C11 C10 109.47(11) . . ?
C13 C11 C10 110.58(11) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C10 118.35(12) . . ?
C16 C15 H15 120.8 . . ?
C10 C15 H15 120.8 . . ?
C3 C16 C15 120.78(12) . . ?
C3 C16 N17 109.88(11) . . ?
C15 C16 N17 129.27(12) . . ?
C16 N17 C18 123.29(11) . . ?
C16 N17 P1 111.57(8) . . ?
C18 N17 P1 123.27(9) . . ?
N17 C18 C19 112.06(11) . . ?
N17 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
N17 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N20 C19 C18 111.14(11) . . ?
N20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
N20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 N20 C23 118.28(11) . . ?
C21 N20 C19 118.12(11) . . ?
C23 N20 C19 120.98(11) . . ?
O22 C21 N20 124.05(13) . . ?
O22 C21 H21 118.0 . . ?
N20 C21 H21 118.0 . . ?
C24 C23 C36 120.79(12) . . ?
C24 C23 N20 118.80(11) . . ?
C36 C23 N20 120.40(11) . . ?
C25 C24 C23 120.85(12) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C30 117.09(12) . . ?
C24 C25 C26 122.57(12) . . ?
C30 C25 C26 120.31(12) . . ?
C27 C26 C28 109.18(13) . . ?
C27 C26 C29 107.80(13) . . ?
C28 C26 C29 109.11(12) . . ?
C27 C26 C25 112.17(11) . . ?
C28 C26 C25 108.26(11) . . ?
C29 C26 C25 110.28(11) . . ?
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 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C25 124.35(12) . . ?
C31 C30 H30 117.8 . . ?
C25 C30 H30 117.8 . . ?
C30 C31 C36 116.81(11) . . ?
C30 C31 C32 121.24(11) . . ?
C36 C31 C32 121.92(11) . . ?
C35 C32 C33 107.55(11) . . ?
C35 C32 C34 110.00(11) . . ?
C33 C32 C34 107.51(11) . . ?
C35 C32 C31 110.51(11) . . ?
C33 C32 C31 111.27(11) . . ?
C34 C32 C31 109.92(10) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O37 C36 C23 120.11(11) . . ?
O37 C36 C31 119.74(11) . . ?
C23 C36 C31 120.10(11) . . ?
C36 O37 P1 122.78(8) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C38 114.82(16) . . ?
C40 C39 H39A 108.6 . . ?
C38 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.5 . . ?
C40 C40 C39 115.78(19) 3_657 . ?
C40 C40 H40A 108.3 3_657 . ?
C39 C40 H40A 108.3 . . ?
C40 C40 H40B 108.3 3_657 . ?
C39 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?

_refine_diff_density_max         0.307
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_RomanTA41b
_database_code_depnum_ccdc_archive 'CCDC 2097395'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            RomanTA41b
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H46 N3 O2 P'
_chemical_formula_sum            'C33 H46 N3 O2 P'
_chemical_formula_weight         547.70

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   36.162(5)
_cell_length_b                   5.9937(8)
_cell_length_c                   29.921(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.186(4)
_cell_angle_gamma                90
_cell_volume                     6383.0(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5182
_cell_measurement_theta_min      1.632
_cell_measurement_theta_max      24.491

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_F_000             2368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.118
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            17211
_diffrn_reflns_av_unetI/netI     0.1051
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.632
_diffrn_reflns_theta_max         24.491
_diffrn_reflns_theta_full        24.491
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             5182
_reflns_number_gt                2722
_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 Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.1065P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5182
_refine_ls_number_parameters     364
_refine_ls_number_restraints     362
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.2046
_refine_ls_wR_factor_gt          0.1625
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      0.976
_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
P1 P 0.35653(3) 0.30514(19) 0.63027(4) 0.0337(3) Uani 1 1 d . U . . .
O1 O 0.37536(8) 0.1731(4) 0.67718(8) 0.0334(7) Uani 1 1 d . U . . .
O2 O 0.38906(7) 0.5072(4) 0.63497(8) 0.0326(7) Uani 1 1 d . U . . .
N1 N 0.32320(9) 0.4204(6) 0.65644(10) 0.0333(9) Uani 1 1 d . U . . .
N2 N 0.32886(10) 0.6531(6) 0.57101(11) 0.0380(9) Uani 1 1 d . U . . .
N3 N 0.26014(16) 0.2945(11) 0.43860(16) 0.109(2) Uani 1 1 d . U . . .
C1 C 0.37674(11) 0.1919(7) 0.75996(13) 0.0299(10) Uani 1 1 d . U . . .
C2 C 0.36195(12) 0.2477(6) 0.71554(13) 0.0304(10) Uani 1 1 d . U . . .
C3 C 0.33091(11) 0.3895(7) 0.70370(13) 0.0304(10) Uani 1 1 d . U . . .
C4 C 0.31274(12) 0.4717(7) 0.73705(13) 0.0334(10) Uani 1 1 d . U . . .
H4 H 0.2915 0.5666 0.7293 0.040 Uiso 1 1 calc R U . . .
C5 C 0.32584(12) 0.4140(7) 0.78219(13) 0.0344(10) Uani 1 1 d . U . . .
C6 C 0.35761(12) 0.2793(7) 0.79240(14) 0.0350(10) Uani 1 1 d . U . . .
H6 H 0.3668 0.2451 0.8234 0.042 Uiso 1 1 calc R U . . .
C7 C 0.41170(12) 0.0464(7) 0.77199(13) 0.0361(10) Uani 1 1 d . U . . .
C8 C 0.42402(14) 0.0205(8) 0.82332(14) 0.0512(13) Uani 1 1 d . U . . .
H8A H 0.4288 0.1681 0.8372 0.077 Uiso 1 1 calc R U . . .
H8B H 0.4470 -0.0689 0.8296 0.077 Uiso 1 1 calc R U . . .
H8C H 0.4041 -0.0543 0.8361 0.077 Uiso 1 1 calc R U . . .
C9 C 0.44464(13) 0.1527(8) 0.75348(15) 0.0492(13) Uani 1 1 d . U . . .
H9A H 0.4381 0.1655 0.7204 0.074 Uiso 1 1 calc R U . . .
H9B H 0.4670 0.0590 0.7615 0.074 Uiso 1 1 calc R U . . .
H9C H 0.4498 0.3014 0.7668 0.074 Uiso 1 1 calc R U . . .
C10 C 0.40361(14) -0.1877(7) 0.75165(15) 0.0468(12) Uani 1 1 d . U . . .
H10A H 0.3832 -0.2563 0.7644 0.070 Uiso 1 1 calc R U . . .
H10B H 0.4262 -0.2800 0.7590 0.070 Uiso 1 1 calc R U . . .
H10C H 0.3963 -0.1761 0.7186 0.070 Uiso 1 1 calc R U . . .
C11 C 0.30632(13) 0.5022(8) 0.82034(14) 0.0444(12) Uani 1 1 d . U . . .
C12 C 0.33313(18) 0.6476(12) 0.8518(2) 0.107(3) Uani 1 1 d . U . . .
H12A H 0.3562 0.5638 0.8631 0.161 Uiso 1 1 calc R U . . .
H12B H 0.3214 0.6935 0.8775 0.161 Uiso 1 1 calc R U . . .
H12C H 0.3393 0.7800 0.8354 0.161 Uiso 1 1 calc R U . . .
C13 C 0.2972(2) 0.3003(11) 0.8490(2) 0.096(2) Uani 1 1 d . U . . .
H13A H 0.2815 0.1935 0.8293 0.144 Uiso 1 1 calc R U . . .
H13B H 0.2836 0.3523 0.8726 0.144 Uiso 1 1 calc R U . . .
H13C H 0.3206 0.2276 0.8632 0.144 Uiso 1 1 calc R U . . .
C14 C 0.26925(18) 0.6116(14) 0.80375(19) 0.116(3) Uani 1 1 d . U . . .
H14A H 0.2731 0.7464 0.7866 0.174 Uiso 1 1 calc R U . . .
H14B H 0.2575 0.6519 0.8297 0.174 Uiso 1 1 calc R U . . .
H14C H 0.2529 0.5081 0.7840 0.174 Uiso 1 1 calc R U . . .
C15 C 0.39637(12) 0.6159(6) 0.59673(13) 0.0300(10) Uani 1 1 d . U . . .
C16 C 0.43356(12) 0.6473(6) 0.59040(13) 0.0295(10) Uani 1 1 d . U . . .
C17 C 0.43863(12) 0.7663(6) 0.55195(13) 0.0316(10) Uani 1 1 d . U . . .
H17 H 0.4636 0.7902 0.5471 0.038 Uiso 1 1 calc R U . . .
C18 C 0.40890(12) 0.8531(6) 0.51992(13) 0.0327(10) Uani 1 1 d . U . . .
C19 C 0.37300(12) 0.8196(7) 0.52771(13) 0.0355(10) Uani 1 1 d . U . . .
H19 H 0.3524 0.8799 0.5071 0.043 Uiso 1 1 calc R U . . .
C20 C 0.36628(12) 0.6990(7) 0.56516(13) 0.0331(10) Uani 1 1 d . U . . .
C21 C 0.46701(12) 0.5512(7) 0.62366(13) 0.0317(10) Uani 1 1 d . U . . .
C22 C 0.46859(13) 0.6536(7) 0.67099(13) 0.0419(12) Uani 1 1 d . U . . .
H22A H 0.4713 0.8159 0.6692 0.063 Uiso 1 1 calc R U . . .
H22B H 0.4901 0.5920 0.6919 0.063 Uiso 1 1 calc R U . . .
H22C H 0.4454 0.6183 0.6821 0.063 Uiso 1 1 calc R U . . .
C23 C 0.50449(12) 0.6005(8) 0.60816(15) 0.0442(12) Uani 1 1 d . U . . .
H23A H 0.5040 0.5373 0.5779 0.066 Uiso 1 1 calc R U . . .
H23B H 0.5251 0.5335 0.6296 0.066 Uiso 1 1 calc R U . . .
H23C H 0.5082 0.7623 0.6071 0.066 Uiso 1 1 calc R U . . .
C24 C 0.46382(13) 0.2949(7) 0.62613(15) 0.0438(12) Uani 1 1 d . U . . .
H24A H 0.4413 0.2553 0.6385 0.066 Uiso 1 1 calc R U . . .
H24B H 0.4861 0.2349 0.6459 0.066 Uiso 1 1 calc R U . . .
H24C H 0.4620 0.2317 0.5956 0.066 Uiso 1 1 calc R U . . .
C25 C 0.41745(13) 0.9776(7) 0.47826(14) 0.0419(12) Uani 1 1 d . U . . .
C26 C 0.44276(19) 0.8402(10) 0.45385(19) 0.089(2) Uani 1 1 d . U . . .
H26A H 0.4655 0.7992 0.4752 0.133 Uiso 1 1 calc R U . . .
H26B H 0.4496 0.9277 0.4289 0.133 Uiso 1 1 calc R U . . .
H26C H 0.4295 0.7047 0.4417 0.133 Uiso 1 1 calc R U . . .
C27 C 0.4385(2) 1.1949(10) 0.4933(2) 0.108(3) Uani 1 1 d . U . . .
H27A H 0.4238 1.2837 0.5114 0.162 Uiso 1 1 calc R U . . .
H27B H 0.4421 1.2801 0.4664 0.162 Uiso 1 1 calc R U . . .
H27C H 0.4630 1.1595 0.5116 0.162 Uiso 1 1 calc R U . . .
C28 C 0.38283(17) 1.0313(14) 0.44459(19) 0.111(3) Uani 1 1 d . U . . .
H28A H 0.3683 0.8946 0.4366 0.167 Uiso 1 1 calc R U . . .
H28B H 0.3900 1.0954 0.4172 0.167 Uiso 1 1 calc R U . . .
H28C H 0.3675 1.1391 0.4579 0.167 Uiso 1 1 calc R U . . .
C29 C 0.29578(12) 0.5849(7) 0.63527(14) 0.0397(11) Uani 1 1 d . U . . .
H29A H 0.2846 0.6610 0.6590 0.048 Uiso 1 1 calc R U . . .
H29B H 0.2753 0.5081 0.6145 0.048 Uiso 1 1 calc R U . . .
C30 C 0.31391(13) 0.7566(7) 0.60879(14) 0.0391(11) Uani 1 1 d . U . . .
H30A H 0.2951 0.8713 0.5966 0.047 Uiso 1 1 calc R U . . .
H30B H 0.3346 0.8317 0.6294 0.047 Uiso 1 1 calc R U . . .
C31 C 0.30402(13) 0.5578(8) 0.53645(15) 0.0464(12) Uani 1 1 d . U . . .
H31 H 0.2784 0.5575 0.5397 0.056 Uiso 1 1 calc R U . . .
C32 C 0.31191(15) 0.4659(9) 0.49894(16) 0.0634(16) Uani 1 1 d . U . . .
H32 H 0.3371 0.4646 0.4938 0.076 Uiso 1 1 calc R U . . .
C33 C 0.28288(19) 0.3693(11) 0.46632(19) 0.083(2) Uani 1 1 d . 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 O1 1.650(3) . ?
P1 O2 1.676(3) . ?
P1 N1 1.696(3) . ?
O1 C2 1.396(4) . ?
O2 C15 1.382(4) . ?
N1 C3 1.404(5) . ?
N1 C29 1.461(5) . ?
N2 C31 1.369(5) . ?
N2 C20 1.422(5) . ?
N2 C30 1.473(5) . ?
N3 C33 1.150(6) . ?
C1 C2 1.383(5) . ?
C1 C6 1.390(5) . ?
C1 C7 1.526(6) . ?
C2 C3 1.403(6) . ?
C3 C4 1.379(5) . ?
C4 C5 1.394(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(6) . ?
C5 C11 1.538(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.530(5) . ?
C7 C10 1.537(6) . ?
C7 C9 1.538(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.496(7) . ?
C11 C12 1.504(7) . ?
C11 C13 1.552(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.400(6) . ?
C15 C16 1.404(5) . ?
C16 C17 1.393(5) . ?
C16 C21 1.536(6) . ?
C17 C18 1.407(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(6) . ?
C18 C25 1.530(6) . ?
C19 C20 1.391(5) . ?
C19 H19 0.9500 . ?
C21 C22 1.535(5) . ?
C21 C23 1.537(6) . ?
C21 C24 1.543(6) . ?
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 C28 1.497(7) . ?
C25 C26 1.512(7) . ?
C25 C27 1.535(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.517(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.326(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.424(7) . ?
C32 H32 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
O1 P1 O2 95.58(14) . . ?
O1 P1 N1 91.29(15) . . ?
O2 P1 N1 102.25(16) . . ?
C2 O1 P1 113.3(2) . . ?
C15 O2 P1 120.3(2) . . ?
C3 N1 C29 121.6(3) . . ?
C3 N1 P1 112.4(3) . . ?
C29 N1 P1 123.9(3) . . ?
C31 N2 C20 120.0(4) . . ?
C31 N2 C30 118.3(4) . . ?
C20 N2 C30 119.9(3) . . ?
C2 C1 C6 115.1(4) . . ?
C2 C1 C7 121.9(4) . . ?
C6 C1 C7 123.0(4) . . ?
C1 C2 O1 125.5(4) . . ?
C1 C2 C3 123.0(4) . . ?
O1 C2 C3 111.4(3) . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 N1 130.3(4) . . ?
C2 C3 N1 110.0(3) . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 118.8(4) . . ?
C6 C5 C11 120.4(4) . . ?
C4 C5 C11 120.8(4) . . ?
C1 C6 C5 123.9(4) . . ?
C1 C6 H6 118.0 . . ?
C5 C6 H6 118.0 . . ?
C1 C7 C8 112.1(3) . . ?
C1 C7 C10 109.7(4) . . ?
C8 C7 C10 107.8(4) . . ?
C1 C7 C9 109.9(3) . . ?
C8 C7 C9 107.3(4) . . ?
C10 C7 C9 110.0(4) . . ?
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 . . ?
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 . . ?
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 . . ?
C14 C11 C12 113.2(5) . . ?
C14 C11 C5 114.0(4) . . ?
C12 C11 C5 109.5(4) . . ?
C14 C11 C13 105.0(5) . . ?
C12 C11 C13 106.4(5) . . ?
C5 C11 C13 108.2(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 C20 119.1(4) . . ?
O2 C15 C16 120.2(4) . . ?
C20 C15 C16 120.7(4) . . ?
C17 C16 C15 116.7(4) . . ?
C17 C16 C21 121.6(4) . . ?
C15 C16 C21 121.7(3) . . ?
C16 C17 C18 123.7(4) . . ?
C16 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C19 C18 C17 117.5(4) . . ?
C19 C18 C25 122.9(4) . . ?
C17 C18 C25 119.7(4) . . ?
C18 C19 C20 121.2(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C15 120.2(4) . . ?
C19 C20 N2 120.4(4) . . ?
C15 C20 N2 119.4(4) . . ?
C22 C21 C16 110.1(3) . . ?
C22 C21 C23 108.1(3) . . ?
C16 C21 C23 111.6(3) . . ?
C22 C21 C24 110.2(3) . . ?
C16 C21 C24 110.3(3) . . ?
C23 C21 C24 106.5(4) . . ?
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 . . ?
C28 C25 C26 107.3(5) . . ?
C28 C25 C18 112.8(4) . . ?
C26 C25 C18 110.8(4) . . ?
C28 C25 C27 109.1(5) . . ?
C26 C25 C27 107.0(5) . . ?
C18 C25 C27 109.6(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 C30 111.2(4) . . ?
N1 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
N1 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
N2 C30 C29 111.5(4) . . ?
N2 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
N2 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 N2 127.0(5) . . ?
C32 C31 H31 116.5 . . ?
N2 C31 H31 116.5 . . ?
C31 C32 C33 120.4(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
N3 C33 C32 177.2(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P1 O1 C2 90.1(3) . . . . ?
N1 P1 O1 C2 -12.3(3) . . . . ?
O1 P1 O2 C15 153.8(3) . . . . ?
N1 P1 O2 C15 -113.7(3) . . . . ?
O1 P1 N1 C3 11.2(3) . . . . ?
O2 P1 N1 C3 -84.8(3) . . . . ?
O1 P1 N1 C29 174.8(3) . . . . ?
O2 P1 N1 C29 78.8(3) . . . . ?
C6 C1 C2 O1 -177.4(4) . . . . ?
C7 C1 C2 O1 3.1(6) . . . . ?
C6 C1 C2 C3 2.6(6) . . . . ?
C7 C1 C2 C3 -176.9(4) . . . . ?
P1 O1 C2 C1 -169.6(3) . . . . ?
P1 O1 C2 C3 10.5(4) . . . . ?
C1 C2 C3 C4 -3.0(6) . . . . ?
O1 C2 C3 C4 177.0(3) . . . . ?
C1 C2 C3 N1 178.1(4) . . . . ?
O1 C2 C3 N1 -1.9(5) . . . . ?
C29 N1 C3 C4 10.1(6) . . . . ?
P1 N1 C3 C4 174.2(4) . . . . ?
C29 N1 C3 C2 -171.2(4) . . . . ?
P1 N1 C3 C2 -7.1(4) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
N1 C3 C4 C5 179.3(4) . . . . ?
C3 C4 C5 C6 1.7(6) . . . . ?
C3 C4 C5 C11 -180.0(4) . . . . ?
C2 C1 C6 C5 -0.1(6) . . . . ?
C7 C1 C6 C5 179.4(4) . . . . ?
C4 C5 C6 C1 -2.0(6) . . . . ?
C11 C5 C6 C1 179.6(4) . . . . ?
C2 C1 C7 C8 176.3(4) . . . . ?
C6 C1 C7 C8 -3.2(6) . . . . ?
C2 C1 C7 C10 -63.9(5) . . . . ?
C6 C1 C7 C10 116.6(4) . . . . ?
C2 C1 C7 C9 57.1(5) . . . . ?
C6 C1 C7 C9 -122.4(4) . . . . ?
C6 C5 C11 C14 -170.3(5) . . . . ?
C4 C5 C11 C14 11.4(7) . . . . ?
C6 C5 C11 C12 61.7(6) . . . . ?
C4 C5 C11 C12 -116.6(5) . . . . ?
C6 C5 C11 C13 -53.9(6) . . . . ?
C4 C5 C11 C13 127.8(5) . . . . ?
P1 O2 C15 C20 48.9(4) . . . . ?
P1 O2 C15 C16 -132.7(3) . . . . ?
O2 C15 C16 C17 -177.5(3) . . . . ?
C20 C15 C16 C17 0.8(6) . . . . ?
O2 C15 C16 C21 3.8(5) . . . . ?
C20 C15 C16 C21 -177.9(4) . . . . ?
C15 C16 C17 C18 -0.3(6) . . . . ?
C21 C16 C17 C18 178.4(3) . . . . ?
C16 C17 C18 C19 0.8(6) . . . . ?
C16 C17 C18 C25 -178.8(4) . . . . ?
C17 C18 C19 C20 -1.8(6) . . . . ?
C25 C18 C19 C20 177.7(4) . . . . ?
C18 C19 C20 C15 2.3(6) . . . . ?
C18 C19 C20 N2 -175.7(4) . . . . ?
O2 C15 C20 C19 176.5(4) . . . . ?
C16 C15 C20 C19 -1.9(6) . . . . ?
O2 C15 C20 N2 -5.5(6) . . . . ?
C16 C15 C20 N2 176.2(4) . . . . ?
C31 N2 C20 C19 52.1(6) . . . . ?
C30 N2 C20 C19 -112.6(4) . . . . ?
C31 N2 C20 C15 -126.0(4) . . . . ?
C30 N2 C20 C15 69.4(5) . . . . ?
C17 C16 C21 C22 119.0(4) . . . . ?
C15 C16 C21 C22 -62.3(5) . . . . ?
C17 C16 C21 C23 -1.0(5) . . . . ?
C15 C16 C21 C23 177.7(4) . . . . ?
C17 C16 C21 C24 -119.1(4) . . . . ?
C15 C16 C21 C24 59.6(5) . . . . ?
C19 C18 C25 C28 -7.4(7) . . . . ?
C17 C18 C25 C28 172.1(5) . . . . ?
C19 C18 C25 C26 -127.7(5) . . . . ?
C17 C18 C25 C26 51.8(6) . . . . ?
C19 C18 C25 C27 114.4(5) . . . . ?
C17 C18 C25 C27 -66.1(6) . . . . ?
C3 N1 C29 C30 120.1(4) . . . . ?
P1 N1 C29 C30 -42.1(5) . . . . ?
C31 N2 C30 C29 64.8(5) . . . . ?
C20 N2 C30 C29 -130.3(4) . . . . ?
N1 C29 C30 N2 62.8(5) . . . . ?
C20 N2 C31 C32 12.0(7) . . . . ?
C30 N2 C31 C32 176.9(5) . . . . ?
N2 C31 C32 C33 178.8(5) . . . . ?

_refine_diff_density_max         0.699
_refine_diff_density_min         -0.330
_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_rom30
_database_code_depnum_ccdc_archive 'CCDC 2097392'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H45 N2 O2 P'
_chemical_formula_weight         496.65

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

_space_group_crystal_system      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                   13.9369(7)
_cell_length_b                   14.1054(8)
_cell_length_c                   14.7011(8)
_cell_angle_alpha                86.840(3)
_cell_angle_beta                 84.371(3)
_cell_angle_gamma                88.463(3)
_cell_volume                     2871.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    34792
_cell_measurement_theta_min      1.924
_cell_measurement_theta_max      25.242

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    0.124
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. φ scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            34792
_diffrn_reflns_av_unetI/netI     0.1663
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.924
_diffrn_reflns_theta_max         26.724
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12121
_reflns_number_gt                5818
_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       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0686P)²] 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     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0042(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12121
_refine_ls_number_parameters     682
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1692
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1754
_refine_ls_wR_factor_gt          0.1375
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_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
P1A P 0.29151(12) 0.76640(8) 0.40536(7) 0.0190(5) Uani 0.891(6) 1 d . . P A 1
H1A H 0.379(2) 0.772(2) 0.4262(18) 0.023 Uiso 1 1 d . U . B 1
P1B P 0.2250(15) 0.7696(9) 0.3881(10) 0.058(6) Uani 0.109(6) 1 d . . P A 2
O2 O 0.27967(15) 0.87128(16) 0.34820(14) 0.0231(6) Uani 1 1 d . . . . .
C3 C 0.3000(2) 0.8687(3) 0.2540(2) 0.0187(8) Uani 1 1 d . . . . .
C4 C 0.3065(2) 0.9469(2) 0.1939(2) 0.0180(8) Uani 1 1 d . . . . .
C5 C 0.2935(2) 1.0479(3) 0.2262(2) 0.0239(8) Uani 1 1 d . . . . .
C6 C 0.3702(2) 1.0669(3) 0.2901(2) 0.0302(9) Uani 1 1 d . . . . .
H6A H 0.434439 1.056910 0.258192 0.045 Uiso 1 1 calc R U . . .
H6B H 0.362008 1.023388 0.344510 0.045 Uiso 1 1 calc R U . . .
H6C H 0.363278 1.132606 0.308698 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1926(2) 1.0604(3) 0.2780(2) 0.0327(10) Uani 1 1 d . . . . .
H7A H 0.143189 1.048921 0.237027 0.049 Uiso 1 1 calc R U . . .
H7B H 0.184710 1.125233 0.298752 0.049 Uiso 1 1 calc R U . . .
H7C H 0.185731 1.015007 0.330988 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3027(3) 1.1225(3) 0.1470(2) 0.0398(11) Uani 1 1 d . . . . .
H8A H 0.366844 1.116934 0.113559 0.060 Uiso 1 1 calc R U . . .
H8B H 0.293926 1.185981 0.170890 0.060 Uiso 1 1 calc R U . . .
H8C H 0.253370 1.112571 0.105578 0.060 Uiso 1 1 calc R U . . .
C9 C 0.3276(2) 0.9262(3) 0.1009(2) 0.0205(8) Uani 1 1 d . . . . .
H9 H 0.334237 0.977866 0.056648 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3391(2) 0.8343(3) 0.0706(2) 0.0188(8) Uani 1 1 d . . . . .
C11 C 0.3604(2) 0.8155(3) -0.0310(2) 0.0223(8) Uani 1 1 d . . . . .
C12 C 0.3740(3) 0.9064(3) -0.0916(2) 0.0318(9) Uani 1 1 d . . . . .
H12A H 0.388394 0.890189 -0.155598 0.048 Uiso 1 1 calc R U . . .
H12B H 0.427639 0.941782 -0.072772 0.048 Uiso 1 1 calc R U . . .
H12C H 0.314842 0.945524 -0.085481 0.048 Uiso 1 1 calc R U . . .
C13 C 0.2776(2) 0.7600(3) -0.0626(2) 0.0289(9) Uani 1 1 d . . . . .
H13A H 0.290459 0.749767 -0.128158 0.043 Uiso 1 1 calc R U . . .
H13B H 0.217046 0.796278 -0.051677 0.043 Uiso 1 1 calc R U . . .
H13C H 0.272539 0.698501 -0.028301 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4546(2) 0.7552(3) -0.0451(2) 0.0278(9) Uani 1 1 d . . . . .
H14A H 0.471834 0.748401 -0.110710 0.042 Uiso 1 1 calc R U . . .
H14B H 0.444854 0.692275 -0.014392 0.042 Uiso 1 1 calc R U . . .
H14C H 0.506620 0.786747 -0.019166 0.042 Uiso 1 1 calc R U . . .
C15 C 0.3313(2) 0.7580(3) 0.1353(2) 0.0202(8) Uani 1 1 d . . . . .
H15 H 0.338959 0.694605 0.116658 0.024 Uiso 1 1 calc R U . . .
C16 C 0.3123(2) 0.7758(2) 0.2265(2) 0.0187(8) Uani 1 1 d . . . . .
N17 N 0.30140(19) 0.7134(2) 0.30351(17) 0.0232(7) Uani 1 1 d . . . . .
C18 C 0.2909(3) 0.6133(3) 0.3025(2) 0.0478(12) Uani 1 1 d . . . . .
H18A H 0.352801 0.582581 0.280158 0.057 Uiso 1 1 calc R U . . .
H18B H 0.241688 0.598479 0.261438 0.057 Uiso 1 1 calc R U . . .
C19 C 0.2600(3) 0.5773(3) 0.3993(2) 0.0274(9) Uani 1 1 d . . . . .
H19A H 0.197701 0.544678 0.402234 0.033 Uiso 1 1 calc R U . . .
H19B H 0.308980 0.532293 0.422084 0.033 Uiso 1 1 calc R U . . .
N20 N 0.2507(2) 0.6598(2) 0.45259(18) 0.0332(8) Uani 1 1 d . . . . .
C21 C 0.2086(2) 0.6634(3) 0.5419(2) 0.0226(8) Uani 1 1 d . . . . .
C22 C 0.1797(2) 0.5905(3) 0.6031(2) 0.0227(8) Uani 1 1 d . . . . .
H22 H 0.186746 0.526417 0.586322 0.027 Uiso 1 1 calc R U . . .
C23 C 0.1394(2) 0.6123(3) 0.6914(2) 0.0192(8) Uani 1 1 d . . . . .
C24 C 0.1056(2) 0.5305(3) 0.7592(2) 0.0220(8) Uani 1 1 d . . . . .
C25 C 0.0272(2) 0.4761(3) 0.7190(2) 0.0269(9) Uani 1 1 d . . . . .
H25A H -0.028128 0.518754 0.710053 0.040 Uiso 1 1 calc R U . . .
H25B H 0.006600 0.422676 0.761245 0.040 Uiso 1 1 calc R U . . .
H25C H 0.053008 0.452033 0.660040 0.040 Uiso 1 1 calc R U . . .
C26 C 0.1896(2) 0.4610(3) 0.7745(2) 0.0318(9) Uani 1 1 d . . . . .
H26A H 0.219266 0.440775 0.715287 0.048 Uiso 1 1 calc R U . . .
H26B H 0.165619 0.405479 0.811982 0.048 Uiso 1 1 calc R U . . .
H26C H 0.237742 0.492481 0.805994 0.048 Uiso 1 1 calc R U . . .
C27 C 0.0660(2) 0.5661(3) 0.8523(2) 0.0292(9) Uani 1 1 d . . . . .
H27A H 0.115124 0.603172 0.876750 0.044 Uiso 1 1 calc R U . . .
H27B H 0.049070 0.511681 0.894690 0.044 Uiso 1 1 calc R U . . .
H27C H 0.008394 0.606129 0.845104 0.044 Uiso 1 1 calc R U . . .
C28 C 0.1300(2) 0.7071(3) 0.7117(2) 0.0212(8) Uani 1 1 d . . . . .
H28 H 0.103571 0.721193 0.771586 0.025 Uiso 1 1 calc R U . . .
C29 C 0.1570(2) 0.7847(2) 0.6499(2) 0.0187(8) Uani 1 1 d . . . . .
C30 C 0.1447(2) 0.8887(3) 0.6723(2) 0.0222(8) Uani 1 1 d . . . . .
C31 C 0.0993(3) 0.9007(3) 0.7702(2) 0.0326(10) Uani 1 1 d . . . . .
H31A H 0.092282 0.968457 0.781582 0.049 Uiso 1 1 calc R U . . .
H31B H 0.140841 0.869652 0.813568 0.049 Uiso 1 1 calc R U . . .
H31C H 0.035746 0.871636 0.778253 0.049 Uiso 1 1 calc R U . . .
C32 C 0.2433(2) 0.9362(3) 0.6627(2) 0.0317(9) Uani 1 1 d . . . . .
H32A H 0.272284 0.933334 0.599356 0.048 Uiso 1 1 calc R U . . .
H32B H 0.285567 0.902805 0.703915 0.048 Uiso 1 1 calc R U . . .
H32C H 0.234923 1.002644 0.678534 0.048 Uiso 1 1 calc R U . . .
C33 C 0.0787(2) 0.9416(3) 0.6067(2) 0.0306(9) Uani 1 1 d . . . . .
H33A H 0.108154 0.938658 0.543523 0.046 Uiso 1 1 calc R U . . .
H33B H 0.070434 1.008096 0.622480 0.046 Uiso 1 1 calc R U . . .
H33C H 0.015659 0.911512 0.612388 0.046 Uiso 1 1 calc R U . . .
C34 C 0.1969(2) 0.7580(3) 0.5647(2) 0.0204(8) Uani 1 1 d . . . . .
O35 O 0.22918(16) 0.81966(16) 0.49253(14) 0.0247(6) Uani 1 1 d . . . . .
P36A P 0.23801(8) 0.2442(3) 0.49528(9) 0.0203(7) Uani 0.824(9) 1 d . . P C 1
H36A H 0.254(2) 0.151(2) 0.4801(19) 0.024 Uiso 1 1 d . U . D 1
P36B P 0.2337(4) 0.3095(15) 0.5087(5) 0.033(4) Uani 0.176(9) 1 d . . P C 2
O37 O 0.33944(14) 0.29437(17) 0.44434(14) 0.0252(6) Uani 1 1 d . . . . .
C38 C 0.3321(2) 0.3305(2) 0.3558(2) 0.0193(8) Uani 1 1 d . . . . .
C39 C 0.4081(2) 0.3641(2) 0.2971(2) 0.0174(8) Uani 1 1 d . . . . .
C40 C 0.5110(2) 0.3641(3) 0.3257(2) 0.0209(8) Uani 1 1 d . . . . .
C41 C 0.5458(2) 0.2616(3) 0.3469(2) 0.0281(9) Uani 1 1 d . . . . .
H41A H 0.544336 0.224796 0.292443 0.042 Uiso 1 1 calc R U . . .
H41B H 0.503374 0.232723 0.397378 0.042 Uiso 1 1 calc R U . . .
H41C H 0.611865 0.262063 0.364307 0.042 Uiso 1 1 calc R U . . .
C42 C 0.5134(2) 0.4211(3) 0.4115(2) 0.0341(10) Uani 1 1 d . . . . .
H42A H 0.579376 0.420465 0.429352 0.051 Uiso 1 1 calc R U . . .
H42B H 0.470343 0.392351 0.461559 0.051 Uiso 1 1 calc R U . . .
H42C H 0.492172 0.486717 0.398211 0.051 Uiso 1 1 calc R U . . .
C43 C 0.5819(2) 0.4092(3) 0.2508(2) 0.0300(9) Uani 1 1 d . . . . .
H43A H 0.582037 0.374174 0.195048 0.045 Uiso 1 1 calc R U . . .
H43B H 0.646763 0.406824 0.271329 0.045 Uiso 1 1 calc R U . . .
H43C H 0.562292 0.475444 0.238095 0.045 Uiso 1 1 calc R U . . .
C44 C 0.3839(2) 0.3965(2) 0.2097(2) 0.0196(8) Uani 1 1 d . . . . .
H44 H 0.434357 0.418794 0.166233 0.024 Uiso 1 1 calc R U . . .
C45 C 0.2905(2) 0.3978(2) 0.1829(2) 0.0180(8) Uani 1 1 d . . . . .
C46 C 0.2678(2) 0.4313(2) 0.0862(2) 0.0214(8) Uani 1 1 d . . . . .
C47 C 0.1940(2) 0.5137(3) 0.0903(2) 0.0264(9) Uani 1 1 d . . . . .
H47A H 0.174100 0.529073 0.028987 0.040 Uiso 1 1 calc R U . . .
H47B H 0.223043 0.569411 0.112566 0.040 Uiso 1 1 calc R U . . .
H47C H 0.137518 0.495339 0.131980 0.040 Uiso 1 1 calc R U . . .
C48 C 0.3575(2) 0.4640(3) 0.0253(2) 0.0327(10) Uani 1 1 d . . . . .
H48A H 0.403308 0.410501 0.017300 0.049 Uiso 1 1 calc R U . . .
H48B H 0.387848 0.515026 0.054109 0.049 Uiso 1 1 calc R U . . .
H48C H 0.338877 0.487575 -0.034603 0.049 Uiso 1 1 calc R U . . .
C49 C 0.2242(3) 0.3489(3) 0.0409(2) 0.0359(10) Uani 1 1 d . . . . .
H49A H 0.209902 0.369806 -0.021143 0.054 Uiso 1 1 calc R U . . .
H49B H 0.164654 0.329137 0.077075 0.054 Uiso 1 1 calc R U . . .
H49C H 0.270429 0.295286 0.037737 0.054 Uiso 1 1 calc R U . . .
C50 C 0.2152(2) 0.3648(2) 0.2475(2) 0.0192(8) Uani 1 1 d . . . . .
H50 H 0.150560 0.365377 0.231944 0.023 Uiso 1 1 calc R U . . .
C51 C 0.2371(2) 0.3318(2) 0.3335(2) 0.0200(8) Uani 1 1 d . . . . .
N52 N 0.17746(17) 0.2950(2) 0.40777(17) 0.0246(7) Uani 1 1 d . . . . .
C53 C 0.0752(2) 0.3054(3) 0.4212(2) 0.0379(11) Uani 1 1 d . . . . .
H53A H 0.044902 0.270210 0.375542 0.045 Uiso 1 1 calc R U . . .
H53B H 0.055708 0.373204 0.414609 0.045 Uiso 1 1 calc R U . . .
C54 C 0.0442(2) 0.2656(3) 0.5169(2) 0.0252(9) Uani 1 1 d . . . . .
H54A H -0.000607 0.310537 0.549937 0.030 Uiso 1 1 calc R U . . .
H54B H 0.011489 0.204432 0.514808 0.030 Uiso 1 1 calc R U . . .
N55 N 0.13113(18) 0.2523(2) 0.56137(17) 0.0284(8) Uani 1 1 d . . . . .
C56 C 0.1377(2) 0.2284(2) 0.6540(2) 0.0198(8) Uani 1 1 d . . . . .
C57 C 0.0675(2) 0.2117(2) 0.7253(2) 0.0201(8) Uani 1 1 d . . . . .
H57 H 0.001189 0.214336 0.714935 0.024 Uiso 1 1 calc R U . . .
C58 C 0.0954(2) 0.1908(2) 0.8133(2) 0.0182(8) Uani 1 1 d . . . . .
C59 C 0.0182(2) 0.1769(2) 0.8947(2) 0.0214(8) Uani 1 1 d . . . . .
C60 C -0.0650(2) 0.1174(3) 0.8708(2) 0.0314(10) Uani 1 1 d . . . . .
H60A H -0.096132 0.149919 0.820458 0.047 Uiso 1 1 calc R U . . .
H60B H -0.112176 0.109201 0.924472 0.047 Uiso 1 1 calc R U . . .
H60C H -0.040099 0.055124 0.852118 0.047 Uiso 1 1 calc R U . . .
C61 C 0.0594(2) 0.1284(3) 0.9783(2) 0.0369(10) Uani 1 1 d . . . . .
H61A H 0.089554 0.067389 0.961760 0.055 Uiso 1 1 calc R U . . .
H61B H 0.007255 0.117665 1.027274 0.055 Uiso 1 1 calc R U . . .
H61C H 0.107698 0.169026 0.999465 0.055 Uiso 1 1 calc R U . . .
C62 C -0.0229(3) 0.2751(3) 0.9205(3) 0.0426(11) Uani 1 1 d . . . . .
H62A H 0.029657 0.315490 0.933557 0.064 Uiso 1 1 calc R U . . .
H62B H -0.069290 0.267974 0.974941 0.064 Uiso 1 1 calc R U . . .
H62C H -0.055433 0.304433 0.869550 0.064 Uiso 1 1 calc R U . . .
C63 C 0.1937(2) 0.1869(2) 0.8250(2) 0.0190(8) Uani 1 1 d . . . . .
H63 H 0.212123 0.171496 0.884662 0.023 Uiso 1 1 calc R U . . .
C64 C 0.2670(2) 0.2043(2) 0.7540(2) 0.0177(8) Uani 1 1 d . . . . .
C65 C 0.3749(2) 0.2017(3) 0.7674(2) 0.0200(8) Uani 1 1 d . . . . .
C66 C 0.3927(2) 0.1760(3) 0.8674(2) 0.0304(10) Uani 1 1 d . . . . .
H66A H 0.365299 0.113869 0.886137 0.046 Uiso 1 1 calc R U . . .
H66B H 0.361937 0.224205 0.906713 0.046 Uiso 1 1 calc R U . . .
H66C H 0.462226 0.173482 0.872969 0.046 Uiso 1 1 calc R U . . .
C67 C 0.4169(2) 0.2995(3) 0.7422(2) 0.0316(10) Uani 1 1 d . . . . .
H67A H 0.408735 0.317147 0.677970 0.047 Uiso 1 1 calc R U . . .
H67B H 0.485687 0.297911 0.751188 0.047 Uiso 1 1 calc R U . . .
H67C H 0.383215 0.346427 0.781326 0.047 Uiso 1 1 calc R U . . .
C68 C 0.4278(2) 0.1271(3) 0.7086(2) 0.0283(9) Uani 1 1 d . . . . .
H68A H 0.421400 0.143896 0.643815 0.042 Uiso 1 1 calc R U . . .
H68B H 0.399768 0.064820 0.725028 0.042 Uiso 1 1 calc R U . . .
H68C H 0.496220 0.124838 0.719041 0.042 Uiso 1 1 calc R U . . .
C69 C 0.2351(2) 0.2241(2) 0.6693(2) 0.0200(8) Uani 1 1 d . . . . .
O70 O 0.29462(14) 0.24549(17) 0.58994(13) 0.0235(6) 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
P1A O2 1.673(2) . ?
P1A O35 1.677(2) . ?
P1A N17 1.702(3) . ?
P1A N20 1.709(3) . ?
P1A H1A 1.29(3) . ?
P1B O2 1.690(14) . ?
P1B O35 1.732(15) . ?
P1B N17 1.764(13) . ?
P1B N20 1.818(15) . ?
O2 C3 1.389(3) . ?
C3 C4 1.374(4) . ?
C3 C16 1.393(5) . ?
C4 C9 1.413(4) . ?
C4 C5 1.528(5) . ?
C5 C8 1.524(5) . ?
C5 C6 1.529(4) . ?
C5 C7 1.543(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.394(5) . ?
C9 H9 0.9500 . ?
C10 C15 1.396(4) . ?
C10 C11 1.532(4) . ?
C11 C12 1.526(5) . ?
C11 C13 1.534(4) . ?
C11 C14 1.547(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.376(4) . ?
C15 H15 0.9500 . ?
C16 N17 1.395(4) . ?
N17 C18 1.425(5) . ?
C18 C19 1.509(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N20 1.434(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
N20 C21 1.388(4) . ?
C21 C22 1.370(5) . ?
C21 C34 1.395(5) . ?
C22 C23 1.409(4) . ?
C22 H22 0.9500 . ?
C23 C28 1.386(5) . ?
C23 C24 1.536(5) . ?
C24 C27 1.531(4) . ?
C24 C26 1.532(4) . ?
C24 C25 1.534(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.417(4) . ?
C28 H28 0.9500 . ?
C29 C34 1.386(4) . ?
C29 C30 1.524(5) . ?
C30 C31 1.531(4) . ?
C30 C32 1.535(5) . ?
C30 C33 1.547(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 O35 1.382(4) . ?
P36A O70 1.667(2) . ?
P36A O37 1.687(3) . ?
P36A N55 1.702(3) . ?
P36A N52 1.720(3) . ?
P36A H36A 1.36(3) . ?
P36B O37 1.687(8) . ?
P36B O70 1.733(9) . ?
P36B N55 1.752(10) . ?
P36B N52 1.769(9) . ?
O37 C38 1.384(3) . ?
C38 C39 1.377(4) . ?
C38 C51 1.394(4) . ?
C39 C44 1.409(4) . ?
C39 C40 1.533(4) . ?
C40 C43 1.529(4) . ?
C40 C42 1.536(4) . ?
C40 C41 1.537(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.396(4) . ?
C44 H44 0.9500 . ?
C45 C50 1.415(4) . ?
C45 C46 1.534(4) . ?
C46 C47 1.531(4) . ?
C46 C48 1.531(4) . ?
C46 C49 1.538(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.383(4) . ?
C50 H50 0.9500 . ?
C51 N52 1.391(4) . ?
N52 C53 1.424(4) . ?
C53 C54 1.512(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 N55 1.435(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
N55 C56 1.395(4) . ?
C56 C57 1.377(4) . ?
C56 C69 1.396(4) . ?
C57 C58 1.401(4) . ?
C57 H57 0.9500 . ?
C58 C63 1.397(4) . ?
C58 C59 1.537(4) . ?
C59 C61 1.526(4) . ?
C59 C60 1.529(5) . ?
C59 C62 1.538(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.403(4) . ?
C63 H63 0.9500 . ?
C64 C69 1.374(4) . ?
C64 C65 1.535(4) . ?
C65 C67 1.526(5) . ?
C65 C68 1.527(4) . ?
C65 C66 1.536(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 O70 1.388(4) . ?

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
O2 P1A O35 84.67(12) . . ?
O2 P1A N17 88.72(12) . . ?
O35 P1A N17 153.26(16) . . ?
O2 P1A N20 153.93(17) . . ?
O35 P1A N20 88.61(13) . . ?
N17 P1A N20 86.05(14) . . ?
O2 P1A H1A 100.3(13) . . ?
O35 P1A H1A 101.9(12) . . ?
N17 P1A H1A 104.8(12) . . ?
N20 P1A H1A 105.7(13) . . ?
O2 P1B O35 82.5(7) . . ?
O2 P1B N17 86.2(7) . . ?
O35 P1B N17 140.3(14) . . ?
O2 P1B N20 139.8(14) . . ?
O35 P1B N20 83.5(7) . . ?
N17 P1B N20 81.0(6) . . ?
C3 O2 P1A 114.5(2) . . ?
C3 O2 P1B 108.8(5) . . ?
C4 C3 O2 125.2(3) . . ?
C4 C3 C16 123.2(3) . . ?
O2 C3 C16 111.6(3) . . ?
C3 C4 C9 114.8(3) . . ?
C3 C4 C5 122.0(3) . . ?
C9 C4 C5 123.2(3) . . ?
C8 C5 C4 112.3(3) . . ?
C8 C5 C6 107.9(3) . . ?
C4 C5 C6 109.8(3) . . ?
C8 C5 C7 107.8(3) . . ?
C4 C5 C7 109.8(3) . . ?
C6 C5 C7 109.2(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C4 123.7(3) . . ?
C10 C9 H9 118.2 . . ?
C4 C9 H9 118.2 . . ?
C9 C10 C15 118.6(3) . . ?
C9 C10 C11 121.8(3) . . ?
C15 C10 C11 119.6(3) . . ?
C12 C11 C10 112.9(3) . . ?
C12 C11 C13 108.8(3) . . ?
C10 C11 C13 109.6(3) . . ?
C12 C11 C14 107.4(3) . . ?
C10 C11 C14 109.3(2) . . ?
C13 C11 C14 108.7(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C10 119.1(3) . . ?
C16 C15 H15 120.5 . . ?
C10 C15 H15 120.5 . . ?
C15 C16 C3 120.6(3) . . ?
C15 C16 N17 130.4(3) . . ?
C3 C16 N17 109.0(3) . . ?
C16 N17 C18 125.5(3) . . ?
C16 N17 P1A 114.8(2) . . ?
C18 N17 P1A 119.5(2) . . ?
C16 N17 P1B 107.6(5) . . ?
C18 N17 P1B 114.9(5) . . ?
N17 C18 C19 107.5(3) . . ?
N17 C18 H18A 110.2 . . ?
C19 C18 H18A 110.2 . . ?
N17 C18 H18B 110.2 . . ?
C19 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
N20 C19 C18 105.8(3) . . ?
N20 C19 H19A 110.6 . . ?
C18 C19 H19A 110.6 . . ?
N20 C19 H19B 110.6 . . ?
C18 C19 H19B 110.6 . . ?
H19A C19 H19B 108.7 . . ?
C21 N20 C19 126.0(3) . . ?
C21 N20 P1A 114.2(2) . . ?
C19 N20 P1A 119.8(2) . . ?
C21 N20 P1B 110.0(4) . . ?
C19 N20 P1B 114.5(5) . . ?
C22 C21 N20 129.3(3) . . ?
C22 C21 C34 121.4(3) . . ?
N20 C21 C34 109.3(3) . . ?
C21 C22 C23 118.8(3) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C28 C23 C22 118.1(3) . . ?
C28 C23 C24 123.3(3) . . ?
C22 C23 C24 118.6(3) . . ?
C27 C24 C26 107.9(3) . . ?
C27 C24 C25 109.5(3) . . ?
C26 C24 C25 108.0(3) . . ?
C27 C24 C23 111.9(3) . . ?
C26 C24 C23 110.3(3) . . ?
C25 C24 C23 109.1(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 C29 124.9(3) . . ?
C23 C28 H28 117.5 . . ?
C29 C28 H28 117.5 . . ?
C34 C29 C28 113.9(3) . . ?
C34 C29 C30 121.6(3) . . ?
C28 C29 C30 124.5(3) . . ?
C29 C30 C31 112.2(3) . . ?
C29 C30 C32 110.0(3) . . ?
C31 C30 C32 107.6(3) . . ?
C29 C30 C33 110.3(3) . . ?
C31 C30 C33 107.6(3) . . ?
C32 C30 C33 109.1(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O35 C34 C29 125.4(3) . . ?
O35 C34 C21 111.7(3) . . ?
C29 C34 C21 122.9(3) . . ?
C34 O35 P1A 114.0(2) . . ?
C34 O35 P1B 111.7(5) . . ?
O70 P36A O37 84.08(12) . . ?
O70 P36A N55 88.74(13) . . ?
O37 P36A N55 150.5(3) . . ?
O70 P36A N52 154.5(3) . . ?
O37 P36A N52 88.17(14) . . ?
N55 P36A N52 86.18(14) . . ?
O70 P36A H36A 97.0(11) . . ?
O37 P36A H36A 102.5(12) . . ?
N55 P36A H36A 106.7(12) . . ?
N52 P36A H36A 108.4(11) . . ?
O37 P36B O70 82.1(4) . . ?
O37 P36B N55 144.7(14) . . ?
O70 P36B N55 85.0(5) . . ?
O37 P36B N52 86.6(5) . . ?
O70 P36B N52 141.3(14) . . ?
N55 P36B N52 83.2(5) . . ?
C38 O37 P36A 114.35(18) . . ?
C38 O37 P36B 110.1(3) . . ?
C39 C38 O37 124.7(3) . . ?
C39 C38 C51 123.5(3) . . ?
O37 C38 C51 111.8(3) . . ?
C38 C39 C44 114.9(3) . . ?
C38 C39 C40 121.6(3) . . ?
C44 C39 C40 123.5(3) . . ?
C43 C40 C39 112.0(3) . . ?
C43 C40 C42 107.5(3) . . ?
C39 C40 C42 110.1(2) . . ?
C43 C40 C41 108.3(3) . . ?
C39 C40 C41 109.9(3) . . ?
C42 C40 C41 109.0(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C39 124.1(3) . . ?
C45 C44 H44 117.9 . . ?
C39 C44 H44 117.9 . . ?
C44 C45 C50 118.1(3) . . ?
C44 C45 C46 122.4(3) . . ?
C50 C45 C46 119.5(3) . . ?
C47 C46 C48 108.3(3) . . ?
C47 C46 C45 110.4(3) . . ?
C48 C46 C45 112.6(3) . . ?
C47 C46 C49 108.2(3) . . ?
C48 C46 C49 108.1(3) . . ?
C45 C46 C49 109.1(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C45 118.9(3) . . ?
C51 C50 H50 120.5 . . ?
C45 C50 H50 120.5 . . ?
C50 C51 N52 130.2(3) . . ?
C50 C51 C38 120.4(3) . . ?
N52 C51 C38 109.5(3) . . ?
C51 N52 C53 126.4(3) . . ?
C51 N52 P36A 114.3(2) . . ?
C53 N52 P36A 118.9(2) . . ?
C51 N52 P36B 108.5(4) . . ?
C53 N52 P36B 112.8(3) . . ?
N52 C53 C54 107.1(2) . . ?
N52 C53 H53A 110.3 . . ?
C54 C53 H53A 110.3 . . ?
N52 C53 H53B 110.3 . . ?
C54 C53 H53B 110.3 . . ?
H53A C53 H53B 108.5 . . ?
N55 C54 C53 105.7(3) . . ?
N55 C54 H54A 110.6 . . ?
C53 C54 H54A 110.6 . . ?
N55 C54 H54B 110.6 . . ?
C53 C54 H54B 110.6 . . ?
H54A C54 H54B 108.7 . . ?
C56 N55 C54 126.6(3) . . ?
C56 N55 P36A 113.9(2) . . ?
C54 N55 P36A 118.5(2) . . ?
C56 N55 P36B 112.8(3) . . ?
C54 N55 P36B 116.7(3) . . ?
C57 C56 N55 131.2(3) . . ?
C57 C56 C69 120.4(3) . . ?
N55 C56 C69 108.4(3) . . ?
C56 C57 C58 118.9(3) . . ?
C56 C57 H57 120.6 . . ?
C58 C57 H57 120.6 . . ?
C63 C58 C57 118.5(3) . . ?
C63 C58 C59 121.6(3) . . ?
C57 C58 C59 119.8(3) . . ?
C61 C59 C60 107.9(3) . . ?
C61 C59 C58 112.2(3) . . ?
C60 C59 C58 111.7(3) . . ?
C61 C59 C62 108.6(3) . . ?
C60 C59 C62 108.0(3) . . ?
C58 C59 C62 108.3(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C58 C63 C64 124.0(3) . . ?
C58 C63 H63 118.0 . . ?
C64 C63 H63 118.0 . . ?
C69 C64 C63 114.7(3) . . ?
C69 C64 C65 121.4(3) . . ?
C63 C64 C65 123.9(3) . . ?
C67 C65 C68 110.3(3) . . ?
C67 C65 C64 109.5(3) . . ?
C68 C65 C64 110.2(3) . . ?
C67 C65 C66 107.4(3) . . ?
C68 C65 C66 107.5(3) . . ?
C64 C65 C66 111.8(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C64 C69 O70 124.5(3) . . ?
C64 C69 C56 123.5(3) . . ?
O70 C69 C56 111.9(3) . . ?
C69 O70 P36A 113.22(18) . . ?
C69 O70 P36B 111.9(3) . . ?

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.071



