# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_tom
_database_code_depnum_ccdc_archive 'CCDC 2248672'
loop_
_audit_author_name
_audit_author_address
'Milosz Siczek'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2023-03-14 deposited with the CCDC.	2023-07-10 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         'C47 H44 N O7 P'
_chemical_formula_sum            'C47 H44 N O7 P'
_chemical_formula_weight         765.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   9.466(4)
_cell_length_b                   16.073(6)
_cell_length_c                   26.339(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4007(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4430
_cell_measurement_theta_min      4.33
_cell_measurement_theta_max      66.14

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.042
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.80906
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.806
_oxdiff_exptl_absorpt_empirical_full_max 1.391
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_method       ω
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            16956
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         4.340
_diffrn_reflns_theta_max         68.309
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             7164
_reflns_number_gt                6040
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_max     0.962
_reflns_Friedel_fraction_full    0.975

_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    diamond
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0619P)²+1.1625P] 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_abs_structure_details 
;
 Flack x determined using 2149 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.12(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7164
_refine_ls_number_parameters     508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1463
_refine_ls_wR_factor_gt          0.1346
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.41655(12) 0.57734(7) 0.56213(5) 0.0271(3) Uani 1 1 d . . . . .
O4 O 0.3680(3) 0.39812(19) 0.68830(13) 0.0287(7) Uani 1 1 d . . . . .
O3 O 0.3888(3) 0.6402(2) 0.60792(13) 0.0287(7) Uani 1 1 d . . . . .
O5 O 0.3407(3) 0.52431(19) 0.72641(13) 0.0284(7) Uani 1 1 d . . . . .
O1 O 0.5609(3) 0.5464(2) 0.55763(14) 0.0316(7) Uani 1 1 d . . . . .
O2 O 0.2989(3) 0.50849(18) 0.56839(14) 0.0266(7) Uani 1 1 d . . . . .
O6 O 0.4188(4) 0.85323(19) 0.50606(15) 0.0342(8) Uani 1 1 d . . . . .
O7 O 0.2078(3) 0.7895(2) 0.52065(16) 0.0365(9) Uani 1 1 d . . . . .
N1 N 0.4085(4) 0.7155(2) 0.50413(17) 0.0298(9) Uani 1 1 d . . . . .
H1 H 0.498993 0.717934 0.496558 0.036 Uiso 1 1 calc R U . . .
C9 C 0.3340(5) 0.7859(3) 0.5105(2) 0.0294(10) Uani 1 1 d . . . . .
C18 C 0.3364(5) 0.5818(3) 0.4619(2) 0.0293(10) Uani 1 1 d . . . . .
C1 C 0.3127(5) 0.4338(3) 0.59938(19) 0.0259(9) Uani 1 1 d . . . . .
C4 C 0.4154(5) 0.6223(3) 0.6608(2) 0.0284(10) Uani 1 1 d . . . . .
C3 C 0.3343(5) 0.5406(3) 0.67375(18) 0.0257(10) Uani 1 1 d . . . . .
H3 H 0.232921 0.548163 0.664046 0.031 Uiso 1 1 calc R U . . .
C5 C 0.3107(5) 0.4372(3) 0.7327(2) 0.0304(10) Uani 1 1 d . . . . .
C68 C 0.2107(5) 0.5421(3) 0.4491(2) 0.0322(11) Uani 1 1 d . . . . .
H68 H 0.127826 0.552867 0.468357 0.039 Uiso 1 1 calc R U . . .
C11 C 0.1624(5) 0.4045(3) 0.6088(2) 0.0297(10) Uani 1 1 d . . . . .
C61 C 0.1367(6) 0.3237(3) 0.6250(2) 0.0366(12) Uani 1 1 d . . . . .
H61 H 0.213998 0.286697 0.629493 0.044 Uiso 1 1 calc R U . . .
C48 C 0.3257(6) 0.4704(3) 0.3802(2) 0.0327(11) Uani 1 1 d . . . . .
C12 C 0.3953(4) 0.3695(3) 0.5686(2) 0.0259(10) Uani 1 1 d . . . . .
C0AA C 0.3439(5) 0.6940(3) 0.69002(19) 0.0269(10) Uani 1 1 d . . . . .
C2 C 0.3887(5) 0.4589(3) 0.64930(19) 0.0269(10) Uani 1 1 d . . . . .
H2 H 0.492131 0.464463 0.642457 0.032 Uiso 1 1 calc R U . . .
C58 C 0.2048(5) 0.4872(3) 0.4086(2) 0.0355(11) Uani 1 1 d . . . . .
H58 H 0.118000 0.460864 0.400218 0.043 Uiso 1 1 calc R U . . .
C22 C 0.3751(5) 0.3649(3) 0.5163(2) 0.0319(11) Uani 1 1 d . . . . .
H22 H 0.311314 0.402251 0.500239 0.038 Uiso 1 1 calc R U . . .
C110 C 0.3323(5) 0.9799(3) 0.5489(2) 0.0340(11) Uani 1 1 d . . . . .
C25 C 0.3844(6) 0.7133(3) 0.7390(2) 0.0368(12) Uani 1 1 d . . . . .
H25 H 0.458695 0.683081 0.754683 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4551(5) 0.5668(3) 0.4335(2) 0.0335(11) Uani 1 1 d . . . . .
H28 H 0.541309 0.593689 0.441954 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3461(5) 0.9320(3) 0.5007(2) 0.0335(11) Uani 1 1 d . . . . .
H10A H 0.250459 0.921487 0.486884 0.040 Uiso 1 1 calc R U . . .
H10B H 0.397691 0.966529 0.475671 0.040 Uiso 1 1 calc R U . . .
C24 C 0.6433(5) 0.5699(3) 0.7049(2) 0.0390(12) Uani 1 1 d . . . . .
H24 H 0.590546 0.528656 0.722443 0.047 Uiso 1 1 calc R U . . .
C38 C 0.4500(5) 0.5116(3) 0.3921(2) 0.0358(12) Uani 1 1 d . . . . .
H38 H 0.532230 0.502597 0.372124 0.043 Uiso 1 1 calc R U . . .
C7 C 0.3901(6) 0.4051(3) 0.7786(2) 0.0378(12) Uani 1 1 d . . . . .
H7A H 0.369915 0.345810 0.783202 0.057 Uiso 1 1 calc R U . . .
H7B H 0.360068 0.435912 0.808814 0.057 Uiso 1 1 calc R U . . .
H7C H 0.491802 0.412916 0.773412 0.057 Uiso 1 1 calc R U . . .
C21 C 0.0471(5) 0.4574(4) 0.6009(2) 0.0361(12) Uani 1 1 d . . . . .
H21 H 0.062060 0.512638 0.589185 0.043 Uiso 1 1 calc R U . . .
C8 C 0.3394(5) 0.6353(3) 0.50976(19) 0.0279(10) Uani 1 1 d . . . . .
H8 H 0.238936 0.646750 0.519119 0.034 Uiso 1 1 calc R U . . .
C55 C 0.1653(6) 0.8012(3) 0.6943(2) 0.0393(12) Uani 1 1 d . . . . .
H55 H 0.089643 0.830895 0.678997 0.047 Uiso 1 1 calc R U . . .
C32 C 0.4470(6) 0.3065(3) 0.4872(2) 0.0397(13) Uani 1 1 d . . . . .
H32 H 0.431734 0.303920 0.451583 0.048 Uiso 1 1 calc R U . . .
C45 C 0.2075(6) 0.8206(3) 0.7438(2) 0.0359(12) Uani 1 1 d . . . . .
H45 H 0.161245 0.863437 0.762224 0.043 Uiso 1 1 calc R U . . .
C210 C 0.3426(5) 0.9461(3) 0.5969(2) 0.0392(12) Uani 1 1 d . . . . .
H210 H 0.360298 0.888305 0.600870 0.047 Uiso 1 1 calc R U . . .
C14 C 0.5749(5) 0.6222(3) 0.6711(2) 0.0338(11) Uani 1 1 d . . . . .
C6 C 0.1530(5) 0.4223(3) 0.7376(2) 0.0351(11) Uani 1 1 d . . . . .
H6A H 0.103851 0.448452 0.709044 0.053 Uiso 1 1 calc R U . . .
H6B H 0.119135 0.446522 0.769543 0.053 Uiso 1 1 calc R U . . .
H6C H 0.134172 0.362349 0.737542 0.053 Uiso 1 1 calc R U . . .
C34 C 0.7874(6) 0.5766(4) 0.7137(3) 0.0473(14) Uani 1 1 d . . . . .
H34 H 0.831931 0.539949 0.737033 0.057 Uiso 1 1 calc R U . . .
C62 C 0.4899(5) 0.3149(3) 0.5914(2) 0.0375(12) Uani 1 1 d . . . . .
H62 H 0.505795 0.317283 0.626936 0.045 Uiso 1 1 calc R U . . .
C42 C 0.5409(6) 0.2521(3) 0.5100(2) 0.0392(13) Uani 1 1 d . . . . .
H42 H 0.590373 0.212246 0.490159 0.047 Uiso 1 1 calc R U . . .
C41 C -0.1110(6) 0.3476(4) 0.6262(2) 0.0504(16) Uani 1 1 d . . . . .
H41 H -0.204138 0.327348 0.631502 0.060 Uiso 1 1 calc R U . . .
C78 C 0.3202(6) 0.4075(3) 0.3371(2) 0.0416(13) Uani 1 1 d . . . . .
H78A H 0.300201 0.352138 0.350923 0.062 Uiso 1 1 calc R U . . .
H78B H 0.411312 0.406654 0.319454 0.062 Uiso 1 1 calc R U . . .
H78C H 0.245520 0.423203 0.313177 0.062 Uiso 1 1 calc R U . . .
C64 C 0.6557(6) 0.6832(4) 0.6456(3) 0.0448(14) Uani 1 1 d . . . . .
H64 H 0.611431 0.720047 0.622291 0.054 Uiso 1 1 calc R U . . .
C65 C 0.2338(6) 0.7384(3) 0.6673(2) 0.0376(12) Uani 1 1 d . . . . .
H65 H 0.205674 0.725835 0.633583 0.045 Uiso 1 1 calc R U . . .
C35 C 0.3169(6) 0.7769(3) 0.7654(2) 0.0409(12) Uani 1 1 d . . . . .
H35 H 0.346804 0.790230 0.798826 0.049 Uiso 1 1 calc R U . . .
C51 C 0.0017(6) 0.2958(4) 0.6345(2) 0.0454(14) Uani 1 1 d . . . . .
H51 H -0.013289 0.240951 0.646839 0.054 Uiso 1 1 calc R U . . .
C31 C -0.0912(5) 0.4288(4) 0.6104(2) 0.0446(13) Uani 1 1 d . . . . .
H31 H -0.169860 0.464750 0.605854 0.053 Uiso 1 1 calc R U . . .
C52 C 0.5622(6) 0.2561(3) 0.5615(2) 0.0406(12) Uani 1 1 d . . . . .
H52 H 0.626446 0.218652 0.577177 0.049 Uiso 1 1 calc R U . . .
C610 C 0.3036(7) 1.0651(3) 0.5442(3) 0.0467(14) Uani 1 1 d . . . . .
H610 H 0.294691 1.088950 0.511380 0.056 Uiso 1 1 calc R U . . .
C44 C 0.8672(6) 0.6364(4) 0.6887(3) 0.0542(17) Uani 1 1 d . . . . .
H44 H 0.965825 0.641042 0.694735 0.065 Uiso 1 1 calc R U . . .
C54 C 0.7999(6) 0.6893(4) 0.6547(3) 0.0542(17) Uani 1 1 d . . . . .
H54 H 0.853481 0.730441 0.637328 0.065 Uiso 1 1 calc R U . . .
C310 C 0.3270(6) 0.9966(4) 0.6399(3) 0.0470(14) Uani 1 1 d . . . . .
H310 H 0.333957 0.972808 0.672844 0.056 Uiso 1 1 calc R U . . .
C410 C 0.3015(6) 1.0808(4) 0.6346(3) 0.0545(17) Uani 1 1 d . . . . .
H410 H 0.293069 1.115456 0.663693 0.065 Uiso 1 1 calc R U . . .
C510 C 0.2882(8) 1.1141(4) 0.5860(3) 0.0607(19) Uani 1 1 d . . . . .
H510 H 0.268303 1.171679 0.581958 0.073 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 O1 1.459(4) . ?
P1 O2 1.578(3) . ?
P1 O3 1.595(3) . ?
P1 C8 1.817(5) . ?
O4 C2 1.431(6) . ?
O4 C5 1.433(6) . ?
O3 C4 1.443(6) . ?
O5 C3 1.413(6) . ?
O5 C5 1.439(5) . ?
O2 C1 1.457(5) . ?
O6 C9 1.353(6) . ?
O6 C10 1.448(5) . ?
O7 C9 1.225(6) . ?
N1 C9 1.344(6) . ?
N1 C8 1.453(6) . ?
N1 H1 0.8800 . ?
C18 C28 1.370(7) . ?
C18 C68 1.392(7) . ?
C18 C8 1.527(7) . ?
C1 C11 1.519(6) . ?
C1 C12 1.529(6) . ?
C1 C2 1.552(7) . ?
C4 C14 1.535(7) . ?
C4 C0AA 1.542(6) . ?
C4 C3 1.559(6) . ?
C3 C2 1.551(6) . ?
C3 H3 1.0000 . ?
C5 C7 1.514(8) . ?
C5 C6 1.518(7) . ?
C68 C58 1.385(8) . ?
C68 H68 0.9500 . ?
C11 C61 1.388(7) . ?
C11 C21 1.400(7) . ?
C61 C51 1.378(8) . ?
C61 H61 0.9500 . ?
C48 C38 1.387(8) . ?
C48 C58 1.394(8) . ?
C48 C78 1.520(7) . ?
C12 C62 1.389(7) . ?
C12 C22 1.395(7) . ?
C0AA C25 1.380(8) . ?
C0AA C65 1.397(8) . ?
C2 H2 1.0000 . ?
C58 H58 0.9500 . ?
C22 C32 1.390(7) . ?
C22 H22 0.9500 . ?
C110 C210 1.381(8) . ?
C110 C610 1.401(7) . ?
C110 C10 1.490(8) . ?
C25 C35 1.391(7) . ?
C25 H25 0.9500 . ?
C28 C38 1.408(8) . ?
C28 H28 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C24 C14 1.385(8) . ?
C24 C34 1.388(8) . ?
C24 H24 0.9500 . ?
C38 H38 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C21 C31 1.411(8) . ?
C21 H21 0.9500 . ?
C8 H8 1.0000 . ?
C55 C65 1.394(7) . ?
C55 C45 1.399(8) . ?
C55 H55 0.9500 . ?
C32 C42 1.384(8) . ?
C32 H32 0.9500 . ?
C45 C35 1.374(8) . ?
C45 H45 0.9500 . ?
C210 C310 1.400(9) . ?
C210 H210 0.9500 . ?
C14 C64 1.413(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C34 C44 1.388(9) . ?
C34 H34 0.9500 . ?
C62 C52 1.407(8) . ?
C62 H62 0.9500 . ?
C42 C52 1.372(9) . ?
C42 H42 0.9500 . ?
C41 C51 1.370(10) . ?
C41 C31 1.383(10) . ?
C41 H41 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C64 C54 1.389(9) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C35 H35 0.9500 . ?
C51 H51 0.9500 . ?
C31 H31 0.9500 . ?
C52 H52 0.9500 . ?
C610 C510 1.362(9) . ?
C610 H610 0.9500 . ?
C44 C54 1.391(11) . ?
C44 H44 0.9500 . ?
C54 H54 0.9500 . ?
C310 C410 1.382(10) . ?
C310 H310 0.9500 . ?
C410 C510 1.394(11) . ?
C410 H410 0.9500 . ?
C510 H510 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 115.46(18) . . ?
O1 P1 O3 115.6(2) . . ?
O2 P1 O3 104.41(18) . . ?
O1 P1 C8 119.3(2) . . ?
O2 P1 C8 98.9(2) . . ?
O3 P1 C8 100.6(2) . . ?
C2 O4 C5 109.8(3) . . ?
C4 O3 P1 125.1(3) . . ?
C3 O5 C5 106.6(3) . . ?
C1 O2 P1 125.0(3) . . ?
C9 O6 C10 115.3(4) . . ?
C9 N1 C8 119.9(4) . . ?
C9 N1 H1 120.1 . . ?
C8 N1 H1 120.1 . . ?
O7 C9 N1 125.4(4) . . ?
O7 C9 O6 124.0(4) . . ?
N1 C9 O6 110.6(4) . . ?
C28 C18 C68 119.3(5) . . ?
C28 C18 C8 122.3(4) . . ?
C68 C18 C8 118.3(4) . . ?
O2 C1 C11 105.3(4) . . ?
O2 C1 C12 107.8(4) . . ?
C11 C1 C12 110.8(4) . . ?
O2 C1 C2 107.6(3) . . ?
C11 C1 C2 112.0(4) . . ?
C12 C1 C2 112.8(4) . . ?
O3 C4 C14 110.0(4) . . ?
O3 C4 C0AA 104.9(4) . . ?
C14 C4 C0AA 110.1(4) . . ?
O3 C4 C3 107.0(4) . . ?
C14 C4 C3 116.4(4) . . ?
C0AA C4 C3 107.7(4) . . ?
O5 C3 C2 103.6(4) . . ?
O5 C3 C4 110.5(4) . . ?
C2 C3 C4 117.3(4) . . ?
O5 C3 H3 108.3 . . ?
C2 C3 H3 108.3 . . ?
C4 C3 H3 108.3 . . ?
O4 C5 O5 105.0(4) . . ?
O4 C5 C7 108.3(4) . . ?
O5 C5 C7 109.0(4) . . ?
O4 C5 C6 111.9(4) . . ?
O5 C5 C6 110.9(4) . . ?
C7 C5 C6 111.5(5) . . ?
C58 C68 C18 120.8(5) . . ?
C58 C68 H68 119.6 . . ?
C18 C68 H68 119.6 . . ?
C61 C11 C21 118.5(5) . . ?
C61 C11 C1 120.4(4) . . ?
C21 C11 C1 121.1(4) . . ?
C51 C61 C11 121.5(5) . . ?
C51 C61 H61 119.2 . . ?
C11 C61 H61 119.2 . . ?
C38 C48 C58 118.9(5) . . ?
C38 C48 C78 121.0(5) . . ?
C58 C48 C78 120.1(5) . . ?
C62 C12 C22 118.8(5) . . ?
C62 C12 C1 122.0(5) . . ?
C22 C12 C1 119.3(4) . . ?
C25 C0AA C65 119.4(5) . . ?
C25 C0AA C4 120.8(5) . . ?
C65 C0AA C4 119.7(5) . . ?
O4 C2 C3 103.6(4) . . ?
O4 C2 C1 111.6(4) . . ?
C3 C2 C1 114.7(4) . . ?
O4 C2 H2 108.9 . . ?
C3 C2 H2 108.9 . . ?
C1 C2 H2 108.9 . . ?
C68 C58 C48 120.3(5) . . ?
C68 C58 H58 119.9 . . ?
C48 C58 H58 119.9 . . ?
C32 C22 C12 120.9(5) . . ?
C32 C22 H22 119.6 . . ?
C12 C22 H22 119.6 . . ?
C210 C110 C610 118.6(5) . . ?
C210 C110 C10 124.9(5) . . ?
C610 C110 C10 116.5(5) . . ?
C0AA C25 C35 120.3(5) . . ?
C0AA C25 H25 119.8 . . ?
C35 C25 H25 119.8 . . ?
C18 C28 C38 120.4(4) . . ?
C18 C28 H28 119.8 . . ?
C38 C28 H28 119.8 . . ?
O6 C10 C110 114.2(4) . . ?
O6 C10 H10A 108.7 . . ?
C110 C10 H10A 108.7 . . ?
O6 C10 H10B 108.7 . . ?
C110 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C14 C24 C34 121.3(6) . . ?
C14 C24 H24 119.4 . . ?
C34 C24 H24 119.4 . . ?
C48 C38 C28 120.4(5) . . ?
C48 C38 H38 119.8 . . ?
C28 C38 H38 119.8 . . ?
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 . . ?
C11 C21 C31 119.9(5) . . ?
C11 C21 H21 120.0 . . ?
C31 C21 H21 120.0 . . ?
N1 C8 C18 115.1(4) . . ?
N1 C8 P1 110.6(4) . . ?
C18 C8 P1 110.3(3) . . ?
N1 C8 H8 106.8 . . ?
C18 C8 H8 106.8 . . ?
P1 C8 H8 106.8 . . ?
C65 C55 C45 120.2(5) . . ?
C65 C55 H55 119.9 . . ?
C45 C55 H55 119.9 . . ?
C42 C32 C22 120.2(6) . . ?
C42 C32 H32 119.9 . . ?
C22 C32 H32 119.9 . . ?
C35 C45 C55 119.2(5) . . ?
C35 C45 H45 120.4 . . ?
C55 C45 H45 120.4 . . ?
C110 C210 C310 120.4(5) . . ?
C110 C210 H210 119.8 . . ?
C310 C210 H210 119.8 . . ?
C24 C14 C64 118.3(5) . . ?
C24 C14 C4 125.1(5) . . ?
C64 C14 C4 116.6(5) . . ?
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 . . ?
C44 C34 C24 120.6(6) . . ?
C44 C34 H34 119.7 . . ?
C24 C34 H34 119.7 . . ?
C12 C62 C52 119.8(5) . . ?
C12 C62 H62 120.1 . . ?
C52 C62 H62 120.1 . . ?
C52 C42 C32 119.6(5) . . ?
C52 C42 H42 120.2 . . ?
C32 C42 H42 120.2 . . ?
C51 C41 C31 121.1(5) . . ?
C51 C41 H41 119.5 . . ?
C31 C41 H41 119.5 . . ?
C48 C78 H78A 109.5 . . ?
C48 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C48 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C54 C64 C14 119.9(7) . . ?
C54 C64 H64 120.0 . . ?
C14 C64 H64 120.0 . . ?
C55 C65 C0AA 120.0(5) . . ?
C55 C65 H65 120.0 . . ?
C0AA C65 H65 120.0 . . ?
C45 C35 C25 120.9(6) . . ?
C45 C35 H35 119.5 . . ?
C25 C35 H35 119.5 . . ?
C41 C51 C61 119.7(6) . . ?
C41 C51 H51 120.1 . . ?
C61 C51 H51 120.1 . . ?
C41 C31 C21 119.1(6) . . ?
C41 C31 H31 120.4 . . ?
C21 C31 H31 120.4 . . ?
C42 C52 C62 120.8(5) . . ?
C42 C52 H52 119.6 . . ?
C62 C52 H52 119.6 . . ?
C510 C610 C110 121.0(6) . . ?
C510 C610 H610 119.5 . . ?
C110 C610 H610 119.5 . . ?
C34 C44 C54 118.7(6) . . ?
C34 C44 H44 120.7 . . ?
C54 C44 H44 120.7 . . ?
C64 C54 C44 121.2(6) . . ?
C64 C54 H54 119.4 . . ?
C44 C54 H54 119.4 . . ?
C410 C310 C210 120.3(6) . . ?
C410 C310 H310 119.9 . . ?
C210 C310 H310 119.9 . . ?
C310 C410 C510 119.0(6) . . ?
C310 C410 H410 120.5 . . ?
C510 C410 H410 120.5 . . ?
C610 C510 C410 120.7(6) . . ?
C610 C510 H510 119.7 . . ?
C410 C510 H510 119.7 . . ?

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
O1 P1 O3 C4 -57.1(4) . . . . ?
O2 P1 O3 C4 70.8(4) . . . . ?
C8 P1 O3 C4 173.0(3) . . . . ?
O1 P1 O2 C1 40.2(4) . . . . ?
O3 P1 O2 C1 -87.8(4) . . . . ?
C8 P1 O2 C1 168.7(4) . . . . ?
C8 N1 C9 O7 -0.7(8) . . . . ?
C8 N1 C9 O6 177.1(5) . . . . ?
C10 O6 C9 O7 -15.7(8) . . . . ?
C10 O6 C9 N1 166.5(4) . . . . ?
P1 O2 C1 C11 160.3(3) . . . . ?
P1 O2 C1 C12 -81.3(4) . . . . ?
P1 O2 C1 C2 40.6(5) . . . . ?
P1 O3 C4 C14 72.9(4) . . . . ?
P1 O3 C4 C0AA -168.6(3) . . . . ?
P1 O3 C4 C3 -54.4(5) . . . . ?
C5 O5 C3 C2 -33.2(4) . . . . ?
C5 O5 C3 C4 -159.8(4) . . . . ?
O3 C4 C3 O5 -172.9(3) . . . . ?
C14 C4 C3 O5 63.6(5) . . . . ?
C0AA C4 C3 O5 -60.5(5) . . . . ?
O3 C4 C3 C2 68.7(5) . . . . ?
C14 C4 C3 C2 -54.8(6) . . . . ?
C0AA C4 C3 C2 -179.0(4) . . . . ?
C2 O4 C5 O5 -18.7(5) . . . . ?
C2 O4 C5 C7 -135.0(4) . . . . ?
C2 O4 C5 C6 101.7(4) . . . . ?
C3 O5 C5 O4 33.0(5) . . . . ?
C3 O5 C5 C7 148.9(4) . . . . ?
C3 O5 C5 C6 -88.1(5) . . . . ?
C28 C18 C68 C58 0.7(8) . . . . ?
C8 C18 C68 C58 -174.4(4) . . . . ?
O2 C1 C11 C61 162.3(5) . . . . ?
C12 C1 C11 C61 45.9(7) . . . . ?
C2 C1 C11 C61 -81.0(6) . . . . ?
O2 C1 C11 C21 -16.8(6) . . . . ?
C12 C1 C11 C21 -133.2(5) . . . . ?
C2 C1 C11 C21 99.9(6) . . . . ?
C21 C11 C61 C51 -1.8(8) . . . . ?
C1 C11 C61 C51 179.0(5) . . . . ?
O2 C1 C12 C62 144.4(4) . . . . ?
C11 C1 C12 C62 -100.8(5) . . . . ?
C2 C1 C12 C62 25.8(6) . . . . ?
O2 C1 C12 C22 -35.9(5) . . . . ?
C11 C1 C12 C22 78.9(5) . . . . ?
C2 C1 C12 C22 -154.5(4) . . . . ?
O3 C4 C0AA C25 -158.6(4) . . . . ?
C14 C4 C0AA C25 -40.2(6) . . . . ?
C3 C4 C0AA C25 87.6(5) . . . . ?
O3 C4 C0AA C65 23.3(5) . . . . ?
C14 C4 C0AA C65 141.7(5) . . . . ?
C3 C4 C0AA C65 -90.5(5) . . . . ?
C5 O4 C2 C3 -1.4(5) . . . . ?
C5 O4 C2 C1 -125.3(4) . . . . ?
O5 C3 C2 O4 21.1(4) . . . . ?
C4 C3 C2 O4 143.2(4) . . . . ?
O5 C3 C2 C1 143.0(4) . . . . ?
C4 C3 C2 C1 -94.9(5) . . . . ?
O2 C1 C2 O4 161.6(3) . . . . ?
C11 C1 C2 O4 46.3(5) . . . . ?
C12 C1 C2 O4 -79.6(5) . . . . ?
O2 C1 C2 C3 44.2(5) . . . . ?
C11 C1 C2 C3 -71.1(5) . . . . ?
C12 C1 C2 C3 163.0(4) . . . . ?
C18 C68 C58 C48 0.4(8) . . . . ?
C38 C48 C58 C68 -2.1(8) . . . . ?
C78 C48 C58 C68 177.6(5) . . . . ?
C62 C12 C22 C32 0.5(7) . . . . ?
C1 C12 C22 C32 -179.2(5) . . . . ?
C65 C0AA C25 C35 -0.4(7) . . . . ?
C4 C0AA C25 C35 -178.5(5) . . . . ?
C68 C18 C28 C38 -0.2(8) . . . . ?
C8 C18 C28 C38 174.7(5) . . . . ?
C9 O6 C10 C110 97.8(5) . . . . ?
C210 C110 C10 O6 -20.4(7) . . . . ?
C610 C110 C10 O6 161.1(5) . . . . ?
C58 C48 C38 C28 2.7(8) . . . . ?
C78 C48 C38 C28 -177.0(5) . . . . ?
C18 C28 C38 C48 -1.6(8) . . . . ?
C61 C11 C21 C31 1.3(8) . . . . ?
C1 C11 C21 C31 -179.5(5) . . . . ?
C9 N1 C8 C18 117.0(5) . . . . ?
C9 N1 C8 P1 -117.3(5) . . . . ?
C28 C18 C8 N1 49.8(6) . . . . ?
C68 C18 C8 N1 -135.2(5) . . . . ?
C28 C18 C8 P1 -76.0(5) . . . . ?
C68 C18 C8 P1 98.9(5) . . . . ?
O1 P1 C8 N1 -68.5(4) . . . . ?
O2 P1 C8 N1 165.5(3) . . . . ?
O3 P1 C8 N1 58.9(4) . . . . ?
O1 P1 C8 C18 59.8(4) . . . . ?
O2 P1 C8 C18 -66.1(3) . . . . ?
O3 P1 C8 C18 -172.7(3) . . . . ?
C12 C22 C32 C42 -0.4(8) . . . . ?
C65 C55 C45 C35 -0.2(8) . . . . ?
C610 C110 C210 C310 -1.1(7) . . . . ?
C10 C110 C210 C310 -179.6(5) . . . . ?
C34 C24 C14 C64 -0.2(8) . . . . ?
C34 C24 C14 C4 -177.0(5) . . . . ?
O3 C4 C14 C24 -144.4(5) . . . . ?
C0AA C4 C14 C24 100.4(6) . . . . ?
C3 C4 C14 C24 -22.4(7) . . . . ?
O3 C4 C14 C64 38.8(6) . . . . ?
C0AA C4 C14 C64 -76.4(6) . . . . ?
C3 C4 C14 C64 160.7(5) . . . . ?
C14 C24 C34 C44 0.1(10) . . . . ?
C22 C12 C62 C52 -0.5(7) . . . . ?
C1 C12 C62 C52 179.2(5) . . . . ?
C22 C32 C42 C52 0.2(9) . . . . ?
C24 C14 C64 C54 0.2(8) . . . . ?
C4 C14 C64 C54 177.3(5) . . . . ?
C45 C55 C65 C0AA 0.8(8) . . . . ?
C25 C0AA C65 C55 -0.5(7) . . . . ?
C4 C0AA C65 C55 177.6(5) . . . . ?
C55 C45 C35 C25 -0.8(8) . . . . ?
C0AA C25 C35 C45 1.1(8) . . . . ?
C31 C41 C51 C61 -2.7(10) . . . . ?
C11 C61 C51 C41 2.5(9) . . . . ?
C51 C41 C31 C21 2.2(9) . . . . ?
C11 C21 C31 C41 -1.5(9) . . . . ?
C32 C42 C52 C62 -0.1(9) . . . . ?
C12 C62 C52 C42 0.3(9) . . . . ?
C210 C110 C610 C510 1.0(9) . . . . ?
C10 C110 C610 C510 179.6(6) . . . . ?
C24 C34 C44 C54 -0.1(10) . . . . ?
C14 C64 C54 C44 -0.2(10) . . . . ?
C34 C44 C54 C64 0.1(10) . . . . ?
C110 C210 C310 C410 -0.2(8) . . . . ?
C210 C310 C410 C510 1.5(9) . . . . ?
C110 C610 C510 C410 0.3(10) . . . . ?
C310 C410 C510 C610 -1.6(10) . . . . ?

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_tom2
_database_code_depnum_ccdc_archive 'CCDC 2248673'
loop_
_audit_author_name
_audit_author_address
'Milosz Siczek'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2023-03-14 deposited with the CCDC.	2023-07-10 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         'C46 H42 N O7 P'
_chemical_formula_sum            'C46 H42 N O7 P'
_chemical_formula_weight         751.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           3
_space_group_name_H-M_alt        'P 2'
_space_group_name_Hall           'P 2y'

_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                   10.768(3)
_cell_length_b                   11.588(3)
_cell_length_c                   31.149(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.37(2)
_cell_angle_gamma                90
_cell_volume                     3845.4(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29949
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      73.33

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    1.076
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.93703
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.42a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.793
_oxdiff_exptl_absorpt_empirical_full_max 1.241
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       ω
_diffrn_reflns_number            19844
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.868
_diffrn_reflns_theta_max         73.266
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19844
_reflns_number_gt                19308
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_max     0.969
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    diamond
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²+2.4481P] 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_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.044(18)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         19844
_refine_ls_number_parameters     996
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_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
P11 P 0.65757(13) 0.31177(13) 0.44571(4) 0.0172(3) Uani 1 1 d . . . . .
O11 O 0.5222(4) 0.3163(4) 0.44542(12) 0.0243(9) Uani 1 1 d . . . . .
O21 O 0.7143(3) 0.1872(3) 0.43840(10) 0.0196(8) Uani 1 1 d . . . . .
O31 O 0.7115(3) 0.3938(3) 0.41211(10) 0.0169(7) Uani 1 1 d . . . . .
O41 O 0.6943(4) 0.1202(3) 0.32287(11) 0.0221(8) Uani 1 1 d . . . . .
O51 O 0.5997(3) 0.2910(3) 0.30187(10) 0.0179(8) Uani 1 1 d . . . . .
O61 O 0.7976(3) 0.2270(4) 0.59868(11) 0.0238(9) Uani 1 1 d . . . . .
O71 O 0.9421(4) 0.2770(4) 0.55560(11) 0.0244(10) Uani 1 1 d . . . . .
N11 N 0.7343(4) 0.2939(4) 0.53197(14) 0.0203(10) Uani 1 1 d . . . . .
H11 H 0.657568 0.273988 0.535435 0.024 Uiso 1 1 calc R U . . .
C11 C 0.6850(5) 0.1145(5) 0.40000(16) 0.0192(11) Uani 1 1 d . . . . .
C21 C 0.7071(5) 0.1902(5) 0.36133(16) 0.0202(11) Uani 1 1 d . . . . .
H21 H 0.794598 0.221290 0.366855 0.024 Uiso 1 1 calc R U . . .
C31 C 0.6160(5) 0.2908(5) 0.34851(15) 0.0191(11) Uani 1 1 d . . . . .
H31 H 0.533676 0.273415 0.358372 0.023 Uiso 1 1 calc R U . . .
C41 C 0.6626(5) 0.4101(5) 0.36621(16) 0.0163(11) Uani 1 1 d . . . . .
C51 C 0.6649(6) 0.1949(5) 0.28640(17) 0.0252(12) Uani 1 1 d . . . . .
C61 C 0.7841(6) 0.2355(6) 0.27059(18) 0.0276(13) Uani 1 1 d . . . . .
H61A H 0.835243 0.279101 0.293674 0.041 Uiso 1 1 calc R U . . .
H61B H 0.762576 0.285088 0.245107 0.041 Uiso 1 1 calc R U . . .
H61C H 0.831662 0.168514 0.262744 0.041 Uiso 1 1 calc R U . . .
C71 C 0.5753(6) 0.1315(5) 0.25253(17) 0.0289(14) Uani 1 1 d . . . . .
H71A H 0.612246 0.057311 0.246050 0.043 Uiso 1 1 calc R U . . .
H71B H 0.559804 0.177989 0.226023 0.043 Uiso 1 1 calc R U . . .
H71C H 0.495895 0.117950 0.263586 0.043 Uiso 1 1 calc R U . . .
C81 C 0.7601(5) 0.3584(5) 0.49442(15) 0.0185(11) Uani 1 1 d . . . . .
H81 H 0.847752 0.338522 0.490029 0.022 Uiso 1 1 calc R U . . .
C91 C 0.8356(6) 0.2658(5) 0.56161(17) 0.0218(12) Uani 1 1 d . . . . .
C101 C 0.8980(5) 0.1816(5) 0.62998(16) 0.0219(11) Uani 1 1 d . . . . .
H10A H 0.974317 0.229182 0.629908 0.026 Uiso 1 1 calc R U . . .
H10B H 0.917661 0.101743 0.621934 0.026 Uiso 1 1 calc R U . . .
C111 C 0.5534(5) 0.0645(5) 0.39958(17) 0.0195(11) Uani 1 1 d . . . . .
C211 C 0.5144(7) 0.0324(7) 0.43893(19) 0.0379(17) Uani 1 1 d . . . . .
H211 H 0.568626 0.047215 0.465245 0.045 Uiso 1 1 calc R U . . .
C311 C 0.4006(7) -0.0195(6) 0.4408(2) 0.0399(18) Uani 1 1 d . . . . .
H311 H 0.376412 -0.039168 0.468020 0.048 Uiso 1 1 calc R U . . .
C411 C 0.3228(6) -0.0426(6) 0.4033(2) 0.0330(14) Uani 1 1 d . . . . .
H411 H 0.244070 -0.078464 0.404552 0.040 Uiso 1 1 calc R U . . .
C511 C 0.3561(5) -0.0151(5) 0.3640(2) 0.0267(13) Uani 1 1 d . . . . .
H511 H 0.300838 -0.032018 0.338088 0.032 Uiso 1 1 calc R U . . .
C611 C 0.4724(5) 0.0386(5) 0.36174(17) 0.0234(12) Uani 1 1 d . . . . .
H611 H 0.495638 0.057199 0.334291 0.028 Uiso 1 1 calc R U . . .
C121 C 0.7824(5) 0.0175(5) 0.40537(17) 0.0216(12) Uani 1 1 d . . . . .
C221 C 0.8946(5) 0.0290(5) 0.43440(18) 0.0235(12) Uani 1 1 d . . . . .
H221 H 0.907394 0.094759 0.452706 0.028 Uiso 1 1 calc R U . . .
C321 C 0.9865(5) -0.0550(6) 0.4365(2) 0.0312(14) Uani 1 1 d . . . . .
H321 H 1.061719 -0.046789 0.456327 0.037 Uiso 1 1 calc R U . . .
C421 C 0.9693(6) -0.1516(6) 0.4096(2) 0.0335(15) Uani 1 1 d . . . . .
H421 H 1.033097 -0.208658 0.410883 0.040 Uiso 1 1 calc R U . . .
C521 C 0.8593(6) -0.1641(5) 0.3810(2) 0.0336(14) Uani 1 1 d . . . . .
H521 H 0.847602 -0.229962 0.362653 0.040 Uiso 1 1 calc R U . . .
C621 C 0.7660(6) -0.0809(5) 0.37888(18) 0.0286(13) Uani 1 1 d . . . . .
H621 H 0.690359 -0.090632 0.359344 0.034 Uiso 1 1 calc R U . . .
C141 C 0.5587(5) 0.5022(5) 0.36267(17) 0.0200(11) Uani 1 1 d . . . . .
C241 C 0.4489(5) 0.4895(5) 0.33318(17) 0.0211(11) Uani 1 1 d . . . . .
H241 H 0.435844 0.421759 0.315924 0.025 Uiso 1 1 calc R U . . .
C341 C 0.3588(5) 0.5760(5) 0.32913(19) 0.0260(12) Uani 1 1 d . . . . .
H341 H 0.283813 0.567497 0.309177 0.031 Uiso 1 1 calc R U . . .
C441 C 0.3784(6) 0.6744(6) 0.35409(18) 0.0295(13) Uani 1 1 d . . . . .
H441 H 0.315537 0.732488 0.351804 0.035 Uiso 1 1 calc R U . . .
C541 C 0.4903(6) 0.6894(6) 0.38286(18) 0.0315(13) Uani 1 1 d . . . . .
H541 H 0.504685 0.758594 0.399204 0.038 Uiso 1 1 calc R U . . .
C641 C 0.5797(5) 0.6024(5) 0.38719(18) 0.0249(12) Uani 1 1 d . . . . .
H641 H 0.655111 0.611287 0.406904 0.030 Uiso 1 1 calc R U . . .
C151 C 0.7744(5) 0.4577(5) 0.34590(16) 0.0178(11) Uani 1 1 d . . . . .
C251 C 0.7514(5) 0.5136(5) 0.30655(17) 0.0217(11) Uani 1 1 d . . . . .
H251 H 0.667343 0.524655 0.293026 0.026 Uiso 1 1 calc R U . . .
C351 C 0.8506(6) 0.5544(5) 0.28626(19) 0.0289(13) Uani 1 1 d . . . . .
H351 H 0.834123 0.591258 0.258779 0.035 Uiso 1 1 calc R U . . .
C451 C 0.9740(6) 0.5404(6) 0.3068(2) 0.0371(15) Uani 1 1 d . . . . .
H451 H 1.042139 0.568909 0.293677 0.044 Uiso 1 1 calc R U . . .
C551 C 0.9957(6) 0.4845(6) 0.3464(2) 0.0330(15) Uani 1 1 d . . . . .
H551 H 1.079518 0.473675 0.360276 0.040 Uiso 1 1 calc R U . . .
C651 C 0.8971(5) 0.4440(6) 0.36613(18) 0.0264(13) Uani 1 1 d . . . . .
H651 H 0.913404 0.406850 0.393552 0.032 Uiso 1 1 calc R U . . .
C181 C 0.7557(6) 0.4894(5) 0.49962(17) 0.0218(12) Uani 1 1 d . . . . .
C281 C 0.8409(6) 0.5570(6) 0.48235(17) 0.0275(13) Uani 1 1 d . . . . .
H281 H 0.903905 0.521481 0.468443 0.033 Uiso 1 1 calc R U . . .
C381 C 0.8363(7) 0.6764(6) 0.48492(18) 0.0341(16) Uani 1 1 d . . . . .
H381 H 0.895849 0.722382 0.472997 0.041 Uiso 1 1 calc R U . . .
C481 C 0.7442(7) 0.7278(6) 0.5050(2) 0.0403(17) Uani 1 1 d . . . . .
H481 H 0.740192 0.809569 0.506712 0.048 Uiso 1 1 calc R U . . .
C581 C 0.6592(7) 0.6623(6) 0.5223(2) 0.0423(18) Uani 1 1 d . . . . .
H581 H 0.596294 0.698313 0.536131 0.051 Uiso 1 1 calc R U . . .
C681 C 0.6641(6) 0.5422(6) 0.5199(2) 0.0322(14) Uani 1 1 d . . . . .
H681 H 0.604830 0.496590 0.532078 0.039 Uiso 1 1 calc R U . . .
C110 C 0.8604(5) 0.1823(6) 0.67437(16) 0.0236(12) Uani 1 1 d . . . . .
C210 C 0.7735(6) 0.2598(6) 0.68660(19) 0.0313(14) Uani 1 1 d . . . . .
H210 H 0.733376 0.313241 0.665973 0.038 Uiso 1 1 calc R U . . .
C310 C 0.7450(7) 0.2600(7) 0.72828(19) 0.0399(17) Uani 1 1 d . . . . .
H310 H 0.685567 0.313583 0.736196 0.048 Uiso 1 1 calc R U . . .
C410 C 0.8029(6) 0.1819(7) 0.75895(19) 0.0381(16) Uani 1 1 d . . . . .
H410 H 0.784040 0.182219 0.787809 0.046 Uiso 1 1 calc R U . . .
C510 C 0.8872(6) 0.1049(7) 0.74673(19) 0.0363(15) Uani 1 1 d . . . . .
H510 H 0.926876 0.050912 0.767262 0.044 Uiso 1 1 calc R U . . .
C610 C 0.9157(6) 0.1045(6) 0.70477(19) 0.0313(14) Uani 1 1 d . . . . .
H610 H 0.974053 0.049885 0.696833 0.038 Uiso 1 1 calc R U . . .
P12 P 0.20613(12) 0.68803(12) 0.05364(4) 0.0154(3) Uani 1 1 d . . . . .
O12 O 0.0718(3) 0.6896(4) 0.05458(12) 0.0221(8) Uani 1 1 d . . . . .
O22 O 0.2765(3) 0.8092(3) 0.06130(11) 0.0175(7) Uani 1 1 d . . . . .
O32 O 0.2830(3) 0.6015(3) 0.08636(10) 0.0181(8) Uani 1 1 d . . . . .
O42 O 0.3675(4) 0.8704(3) 0.17704(11) 0.0215(8) Uani 1 1 d . . . . .
O52 O 0.2817(3) 0.7037(3) 0.19777(11) 0.0197(8) Uani 1 1 d . . . . .
O62 O 0.2071(3) 0.7792(3) -0.09901(11) 0.0217(8) Uani 1 1 d . . . . .
O72 O 0.3902(3) 0.7249(4) -0.05793(12) 0.0230(9) Uani 1 1 d . . . . .
N12 N 0.2038(4) 0.7085(4) -0.03326(14) 0.0203(10) Uani 1 1 d . . . . .
H12 H 0.124327 0.729144 -0.036414 0.024 Uiso 1 1 calc R U . . .
C12 C 0.2824(5) 0.8818(5) 0.09979(15) 0.0166(10) Uani 1 1 d . . . . .
C22 C 0.3405(5) 0.8041(5) 0.13802(15) 0.0177(10) Uani 1 1 d . . . . .
H22 H 0.420595 0.770406 0.130948 0.021 Uiso 1 1 calc R U . . .
C32 C 0.2568(5) 0.7049(5) 0.15135(15) 0.0167(10) Uani 1 1 d . . . . .
H32 H 0.166638 0.725259 0.142108 0.020 Uiso 1 1 calc R U . . .
C42 C 0.2826(5) 0.5859(5) 0.13277(15) 0.0170(11) Uani 1 1 d . . . . .
C52 C 0.3697(5) 0.7942(5) 0.21331(16) 0.0194(11) Uani 1 1 d . . . . .
C62 C 0.5009(6) 0.7463(6) 0.22715(19) 0.0300(14) Uani 1 1 d . . . . .
H62A H 0.535343 0.718914 0.201537 0.045 Uiso 1 1 calc R U . . .
H62B H 0.496871 0.681957 0.247323 0.045 Uiso 1 1 calc R U . . .
H62C H 0.555100 0.807068 0.241498 0.045 Uiso 1 1 calc R U . . .
C72 C 0.3201(6) 0.8595(5) 0.24921(18) 0.0308(14) Uani 1 1 d . . . . .
H72A H 0.373416 0.926796 0.257361 0.046 Uiso 1 1 calc R U . . .
H72B H 0.320663 0.808888 0.274455 0.046 Uiso 1 1 calc R U . . .
H72C H 0.234049 0.885026 0.239116 0.046 Uiso 1 1 calc R U . . .
C82 C 0.2618(5) 0.6410(5) 0.00440(16) 0.0197(11) Uani 1 1 d . . . . .
H82 H 0.353564 0.659132 0.008186 0.024 Uiso 1 1 calc R U . . .
C92 C 0.2794(5) 0.7372(5) -0.06286(16) 0.0175(11) Uani 1 1 d . . . . .
C102 C 0.2778(6) 0.8197(6) -0.13177(16) 0.0286(13) Uani 1 1 d . . . . .
H102 H 0.349725 0.767444 -0.133391 0.034 Uiso 1 1 calc R U . . .
H103 H 0.311337 0.897665 -0.123954 0.034 Uiso 1 1 calc R U . . .
C112 C 0.1535(5) 0.9351(4) 0.10117(16) 0.0169(10) Uani 1 1 d . . . . .
C212 C 0.0823(6) 0.9667(5) 0.06180(17) 0.0248(13) Uani 1 1 d . . . . .
H212 H 0.113122 0.949592 0.035444 0.030 Uiso 1 1 calc R U . . .
C312 C -0.0309(6) 1.0219(6) 0.06030(19) 0.0295(14) Uani 1 1 d . . . . .
H312 H -0.076566 1.044177 0.033145 0.035 Uiso 1 1 calc R U . . .
C412 C -0.0793(5) 1.0454(5) 0.0986(2) 0.0267(13) Uani 1 1 d . . . . .
H412 H -0.157850 1.083287 0.097841 0.032 Uiso 1 1 calc R U . . .
C512 C -0.0108(5) 1.0125(5) 0.13750(19) 0.0244(12) Uani 1 1 d . . . . .
H512 H -0.043592 1.026878 0.163712 0.029 Uiso 1 1 calc R U . . .
C612 C 0.1054(5) 0.9586(5) 0.13925(16) 0.0208(11) Uani 1 1 d . . . . .
H612 H 0.151796 0.937952 0.166474 0.025 Uiso 1 1 calc R U . . .
C122 C 0.3784(5) 0.9778(4) 0.09397(16) 0.0171(10) Uani 1 1 d . . . . .
C222 C 0.4601(5) 0.9660(5) 0.06365(17) 0.0223(12) Uani 1 1 d . . . . .
H222 H 0.455748 0.900338 0.045243 0.027 Uiso 1 1 calc R U . . .
C322 C 0.5498(5) 1.0533(5) 0.06066(18) 0.0246(12) Uani 1 1 d . . . . .
H322 H 0.606144 1.046118 0.040019 0.029 Uiso 1 1 calc R U . . .
C422 C 0.5567(5) 1.1483(5) 0.08711(18) 0.0276(13) Uani 1 1 d . . . . .
H422 H 0.617984 1.205941 0.084708 0.033 Uiso 1 1 calc R U . . .
C522 C 0.4753(6) 1.1609(5) 0.11727(18) 0.0294(14) Uani 1 1 d . . . . .
H522 H 0.480741 1.226572 0.135700 0.035 Uiso 1 1 calc R U . . .
C622 C 0.3844(6) 1.0754(5) 0.12033(17) 0.0265(13) Uani 1 1 d . . . . .
H622 H 0.326809 1.084219 0.140475 0.032 Uiso 1 1 calc R U . . .
C142 C 0.1835(5) 0.4956(5) 0.13860(16) 0.0180(11) Uani 1 1 d . . . . .
C242 C 0.1039(5) 0.5080(5) 0.16994(18) 0.0233(12) Uani 1 1 d . . . . .
H242 H 0.107480 0.576139 0.187051 0.028 Uiso 1 1 calc R U . . .
C342 C 0.0190(5) 0.4207(5) 0.1762(2) 0.0305(14) Uani 1 1 d . . . . .
H342 H -0.034824 0.429306 0.197578 0.037 Uiso 1 1 calc R U . . .
C442 C 0.0133(6) 0.3225(5) 0.1515(2) 0.0309(13) Uani 1 1 d . . . . .
H442 H -0.045333 0.263677 0.155497 0.037 Uiso 1 1 calc R U . . .
C542 C 0.0925(6) 0.3088(5) 0.12069(19) 0.0302(13) Uani 1 1 d . . . . .
H542 H 0.088910 0.240125 0.103909 0.036 Uiso 1 1 calc R U . . .
C642 C 0.1770(6) 0.3949(5) 0.11423(18) 0.0268(12) Uani 1 1 d . . . . .
H642 H 0.230921 0.384996 0.092941 0.032 Uiso 1 1 calc R U . . .
C152 C 0.4135(5) 0.5367(5) 0.14953(16) 0.0177(11) Uani 1 1 d . . . . .
C252 C 0.4325(5) 0.4791(5) 0.18922(16) 0.0229(12) Uani 1 1 d . . . . .
H252 H 0.364545 0.469058 0.205199 0.027 Uiso 1 1 calc R U . . .
C352 C 0.5498(5) 0.4365(5) 0.20539(18) 0.0265(13) Uani 1 1 d . . . . .
H352 H 0.562553 0.396811 0.232365 0.032 Uiso 1 1 calc R U . . .
C452 C 0.6498(6) 0.4521(6) 0.1818(2) 0.0323(14) Uani 1 1 d . . . . .
H452 H 0.731005 0.424415 0.193187 0.039 Uiso 1 1 calc R U . . .
C552 C 0.6310(5) 0.5072(6) 0.14233(19) 0.0294(14) Uani 1 1 d . . . . .
H552 H 0.698068 0.515395 0.125834 0.035 Uiso 1 1 calc R U . . .
C652 C 0.5134(5) 0.5506(5) 0.12692(18) 0.0237(12) Uani 1 1 d . . . . .
H652 H 0.501113 0.590998 0.100091 0.028 Uiso 1 1 calc R U . . .
C182 C 0.2509(6) 0.5114(5) -0.00167(16) 0.0214(12) Uani 1 1 d . . . . .
C282 C 0.3506(5) 0.4401(6) 0.01536(17) 0.0263(13) Uani 1 1 d . . . . .
H282 H 0.426109 0.473945 0.029409 0.032 Uiso 1 1 calc R U . . .
C382 C 0.3415(6) 0.3216(6) 0.01218(18) 0.0287(14) Uani 1 1 d . . . . .
H382 H 0.410717 0.274553 0.023679 0.034 Uiso 1 1 calc R U . . .
C482 C 0.2330(6) 0.2719(6) -0.0075(2) 0.0356(15) Uani 1 1 d . . . . .
H482 H 0.226281 0.190206 -0.008949 0.043 Uiso 1 1 calc R U . . .
C582 C 0.1317(7) 0.3402(6) -0.0256(2) 0.0441(18) Uani 1 1 d . . . . .
H582 H 0.056957 0.305603 -0.039887 0.053 Uiso 1 1 calc R U . . .
C682 C 0.1421(6) 0.4589(6) -0.0224(2) 0.0334(15) Uani 1 1 d . . . . .
H682 H 0.073402 0.505642 -0.034531 0.040 Uiso 1 1 calc R U . . .
C192 C 0.1967(5) 0.8241(5) -0.17485(16) 0.0205(11) Uani 1 1 d . . . . .
C292 C 0.0872(5) 0.7585(5) -0.18435(17) 0.0236(12) Uani 1 1 d . . . . .
H292 H 0.061285 0.709373 -0.162894 0.028 Uiso 1 1 calc R U . . .
C392 C 0.0169(6) 0.7652(5) -0.22496(18) 0.0242(11) Uani 1 1 d . . . . .
H392 H -0.059621 0.723472 -0.230749 0.029 Uiso 1 1 calc R U . . .
C492 C 0.0558(6) 0.8315(5) -0.25743(18) 0.0260(12) Uani 1 1 d . . . . .
H492 H 0.008290 0.832980 -0.285635 0.031 Uiso 1 1 calc R U . . .
C592 C 0.1652(6) 0.8961(5) -0.24823(17) 0.0251(12) Uani 1 1 d . . . . .
H592 H 0.193047 0.941990 -0.270238 0.030 Uiso 1 1 calc R U . . .
C692 C 0.2336(5) 0.8936(5) -0.20709(18) 0.0242(12) Uani 1 1 d . . . . .
H692 H 0.306716 0.939909 -0.200768 0.029 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
P11 O11 1.457(4) . ?
P11 O31 1.585(4) . ?
P11 O21 1.597(4) . ?
P11 C81 1.823(5) . ?
O21 C11 1.459(6) . ?
O31 C41 1.462(6) . ?
O41 C51 1.427(6) . ?
O41 C21 1.437(6) . ?
O51 C51 1.437(7) . ?
O51 C31 1.438(6) . ?
O61 C91 1.357(6) . ?
O61 C101 1.445(6) . ?
O71 C91 1.195(7) . ?
N11 C91 1.362(7) . ?
N11 C81 1.448(7) . ?
N11 H11 0.8800 . ?
C11 C111 1.529(7) . ?
C11 C121 1.530(7) . ?
C11 C21 1.536(7) . ?
C21 C31 1.539(7) . ?
C21 H21 1.0000 . ?
C31 C41 1.545(8) . ?
C31 H31 1.0000 . ?
C41 C141 1.539(7) . ?
C41 C151 1.541(7) . ?
C51 C71 1.513(8) . ?
C51 C61 1.515(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C81 C181 1.528(8) . ?
C81 H81 1.0000 . ?
C101 C110 1.496(7) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C111 C611 1.394(7) . ?
C111 C211 1.402(8) . ?
C211 C311 1.375(9) . ?
C211 H211 0.9500 . ?
C311 C411 1.361(9) . ?
C311 H311 0.9500 . ?
C411 C511 1.363(9) . ?
C411 H411 0.9500 . ?
C511 C611 1.409(8) . ?
C511 H511 0.9500 . ?
C611 H611 0.9500 . ?
C121 C621 1.404(8) . ?
C121 C221 1.406(7) . ?
C221 C321 1.382(9) . ?
C221 H221 0.9500 . ?
C321 C421 1.395(10) . ?
C321 H321 0.9500 . ?
C421 C521 1.382(9) . ?
C421 H421 0.9500 . ?
C521 C621 1.387(8) . ?
C521 H521 0.9500 . ?
C621 H621 0.9500 . ?
C141 C641 1.390(8) . ?
C141 C241 1.395(7) . ?
C241 C341 1.388(7) . ?
C241 H241 0.9500 . ?
C341 C441 1.378(8) . ?
C341 H341 0.9500 . ?
C441 C541 1.404(8) . ?
C441 H441 0.9500 . ?
C541 C641 1.387(8) . ?
C541 H541 0.9500 . ?
C641 H641 0.9500 . ?
C151 C251 1.377(7) . ?
C151 C651 1.388(7) . ?
C251 C351 1.400(8) . ?
C251 H251 0.9500 . ?
C351 C451 1.398(8) . ?
C351 H351 0.9500 . ?
C451 C551 1.383(9) . ?
C451 H451 0.9500 . ?
C551 C651 1.384(8) . ?
C551 H551 0.9500 . ?
C651 H651 0.9500 . ?
C181 C281 1.375(8) . ?
C181 C681 1.388(8) . ?
C281 C381 1.387(9) . ?
C281 H281 0.9500 . ?
C381 C481 1.382(10) . ?
C381 H381 0.9500 . ?
C481 C581 1.360(10) . ?
C481 H481 0.9500 . ?
C581 C681 1.395(9) . ?
C581 H581 0.9500 . ?
C681 H681 0.9500 . ?
C110 C610 1.378(8) . ?
C110 C210 1.389(9) . ?
C210 C310 1.377(8) . ?
C210 H210 0.9500 . ?
C310 C410 1.396(9) . ?
C310 H310 0.9500 . ?
C410 C510 1.366(10) . ?
C410 H410 0.9500 . ?
C510 C610 1.385(8) . ?
C510 H510 0.9500 . ?
C610 H610 0.9500 . ?
P12 O12 1.451(4) . ?
P12 O32 1.576(4) . ?
P12 O22 1.597(4) . ?
P12 C82 1.810(5) . ?
O22 C12 1.458(6) . ?
O32 C42 1.458(6) . ?
O42 C52 1.431(6) . ?
O42 C22 1.432(6) . ?
O52 C32 1.432(5) . ?
O52 C52 1.449(6) . ?
O62 C92 1.362(6) . ?
O62 C102 1.438(6) . ?
O72 C92 1.190(6) . ?
N12 C92 1.357(7) . ?
N12 C82 1.471(6) . ?
N12 H12 0.8800 . ?
C12 C112 1.526(7) . ?
C12 C122 1.547(7) . ?
C12 C22 1.550(7) . ?
C22 C32 1.555(7) . ?
C22 H22 1.0000 . ?
C32 C42 1.537(7) . ?
C32 H32 1.0000 . ?
C42 C142 1.524(7) . ?
C42 C152 1.540(7) . ?
C52 C72 1.510(8) . ?
C52 C62 1.521(8) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C82 C182 1.516(8) . ?
C82 H82 1.0000 . ?
C102 C192 1.492(7) . ?
C102 H102 0.9900 . ?
C102 H103 0.9900 . ?
C112 C612 1.388(7) . ?
C112 C212 1.397(7) . ?
C212 C312 1.372(8) . ?
C212 H212 0.9500 . ?
C312 C412 1.396(8) . ?
C312 H312 0.9500 . ?
C412 C512 1.378(8) . ?
C412 H412 0.9500 . ?
C512 C612 1.393(7) . ?
C512 H512 0.9500 . ?
C612 H612 0.9500 . ?
C122 C222 1.388(7) . ?
C122 C622 1.394(8) . ?
C222 C322 1.410(7) . ?
C222 H222 0.9500 . ?
C322 C422 1.370(8) . ?
C322 H322 0.9500 . ?
C422 C522 1.383(8) . ?
C422 H422 0.9500 . ?
C522 C622 1.405(8) . ?
C522 H522 0.9500 . ?
C622 H622 0.9500 . ?
C142 C642 1.388(8) . ?
C142 C242 1.398(7) . ?
C242 C342 1.396(8) . ?
C242 H242 0.9500 . ?
C342 C442 1.370(9) . ?
C342 H342 0.9500 . ?
C442 C542 1.382(8) . ?
C442 H442 0.9500 . ?
C542 C642 1.385(8) . ?
C542 H542 0.9500 . ?
C642 H642 0.9500 . ?
C152 C652 1.378(7) . ?
C152 C252 1.394(7) . ?
C252 C352 1.381(7) . ?
C252 H252 0.9500 . ?
C352 C452 1.401(8) . ?
C352 H352 0.9500 . ?
C452 C552 1.375(8) . ?
C452 H452 0.9500 . ?
C552 C652 1.382(8) . ?
C552 H552 0.9500 . ?
C652 H652 0.9500 . ?
C182 C682 1.392(9) . ?
C182 C282 1.397(8) . ?
C282 C382 1.380(9) . ?
C282 H282 0.9500 . ?
C382 C482 1.365(9) . ?
C382 H382 0.9500 . ?
C482 C582 1.398(9) . ?
C482 H482 0.9500 . ?
C582 C682 1.382(9) . ?
C582 H582 0.9500 . ?
C682 H682 0.9500 . ?
C192 C692 1.390(8) . ?
C192 C292 1.398(8) . ?
C292 C392 1.378(8) . ?
C292 H292 0.9500 . ?
C392 C492 1.383(8) . ?
C392 H392 0.9500 . ?
C492 C592 1.390(8) . ?
C492 H492 0.9500 . ?
C592 C692 1.382(8) . ?
C592 H592 0.9500 . ?
C692 H692 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
O11 P11 O31 115.9(2) . . ?
O11 P11 O21 115.8(2) . . ?
O31 P11 O21 105.3(2) . . ?
O11 P11 C81 118.6(2) . . ?
O31 P11 C81 97.8(2) . . ?
O21 P11 C81 100.9(2) . . ?
C11 O21 P11 126.6(3) . . ?
C41 O31 P11 127.5(3) . . ?
C51 O41 C21 107.7(4) . . ?
C51 O51 C31 110.1(4) . . ?
C91 O61 C101 114.0(4) . . ?
C91 N11 C81 116.2(4) . . ?
C91 N11 H11 121.9 . . ?
C81 N11 H11 121.9 . . ?
O21 C11 C111 108.4(4) . . ?
O21 C11 C121 105.7(4) . . ?
C111 C11 C121 110.0(5) . . ?
O21 C11 C21 105.9(4) . . ?
C111 C11 C21 117.3(4) . . ?
C121 C11 C21 108.8(4) . . ?
O41 C21 C11 108.9(5) . . ?
O41 C21 C31 103.4(4) . . ?
C11 C21 C31 118.0(4) . . ?
O41 C21 H21 108.7 . . ?
C11 C21 H21 108.7 . . ?
C31 C21 H21 108.7 . . ?
O51 C31 C21 104.1(4) . . ?
O51 C31 C41 110.2(4) . . ?
C21 C31 C41 115.1(4) . . ?
O51 C31 H31 109.1 . . ?
C21 C31 H31 109.1 . . ?
C41 C31 H31 109.1 . . ?
O31 C41 C141 108.3(4) . . ?
O31 C41 C151 104.8(4) . . ?
C141 C41 C151 109.0(4) . . ?
O31 C41 C31 106.6(4) . . ?
C141 C41 C31 113.6(4) . . ?
C151 C41 C31 114.0(4) . . ?
O41 C51 O51 105.4(4) . . ?
O41 C51 C71 107.8(5) . . ?
O51 C51 C71 108.5(5) . . ?
O41 C51 C61 110.3(5) . . ?
O51 C51 C61 110.3(5) . . ?
C71 C51 C61 114.1(5) . . ?
C51 C61 H61A 109.5 . . ?
C51 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C51 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C51 C71 H71A 109.5 . . ?
C51 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C51 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N11 C81 C181 114.5(4) . . ?
N11 C81 P11 110.8(4) . . ?
C181 C81 P11 111.0(4) . . ?
N11 C81 H81 106.7 . . ?
C181 C81 H81 106.7 . . ?
P11 C81 H81 106.7 . . ?
O71 C91 O61 125.8(5) . . ?
O71 C91 N11 124.0(5) . . ?
O61 C91 N11 110.2(5) . . ?
O61 C101 C110 110.2(4) . . ?
O61 C101 H10A 109.6 . . ?
C110 C101 H10A 109.6 . . ?
O61 C101 H10B 109.6 . . ?
C110 C101 H10B 109.6 . . ?
H10A C101 H10B 108.1 . . ?
C611 C111 C211 116.9(5) . . ?
C611 C111 C11 123.7(5) . . ?
C211 C111 C11 119.2(5) . . ?
C311 C211 C111 122.4(6) . . ?
C311 C211 H211 118.8 . . ?
C111 C211 H211 118.8 . . ?
C411 C311 C211 119.4(6) . . ?
C411 C311 H311 120.3 . . ?
C211 C311 H311 120.3 . . ?
C311 C411 C511 121.1(6) . . ?
C311 C411 H411 119.5 . . ?
C511 C411 H411 119.5 . . ?
C411 C511 C611 120.0(5) . . ?
C411 C511 H511 120.0 . . ?
C611 C511 H511 120.0 . . ?
C111 C611 C511 120.3(5) . . ?
C111 C611 H611 119.8 . . ?
C511 C611 H611 119.8 . . ?
C621 C121 C221 118.5(5) . . ?
C621 C121 C11 120.5(5) . . ?
C221 C121 C11 120.8(5) . . ?
C321 C221 C121 120.4(6) . . ?
C321 C221 H221 119.8 . . ?
C121 C221 H221 119.8 . . ?
C221 C321 C421 120.4(6) . . ?
C221 C321 H321 119.8 . . ?
C421 C321 H321 119.8 . . ?
C521 C421 C321 119.8(6) . . ?
C521 C421 H421 120.1 . . ?
C321 C421 H421 120.1 . . ?
C421 C521 C621 120.3(6) . . ?
C421 C521 H521 119.9 . . ?
C621 C521 H521 119.9 . . ?
C521 C621 C121 120.6(6) . . ?
C521 C621 H621 119.7 . . ?
C121 C621 H621 119.7 . . ?
C641 C141 C241 120.3(5) . . ?
C641 C141 C41 118.8(5) . . ?
C241 C141 C41 120.8(5) . . ?
C341 C241 C141 119.8(5) . . ?
C341 C241 H241 120.1 . . ?
C141 C241 H241 120.1 . . ?
C441 C341 C241 119.9(5) . . ?
C441 C341 H341 120.0 . . ?
C241 C341 H341 120.0 . . ?
C341 C441 C541 120.6(6) . . ?
C341 C441 H441 119.7 . . ?
C541 C441 H441 119.7 . . ?
C641 C541 C441 119.4(6) . . ?
C641 C541 H541 120.3 . . ?
C441 C541 H541 120.3 . . ?
C541 C641 C141 119.9(5) . . ?
C541 C641 H641 120.0 . . ?
C141 C641 H641 120.0 . . ?
C251 C151 C651 119.6(5) . . ?
C251 C151 C41 118.9(5) . . ?
C651 C151 C41 121.4(5) . . ?
C151 C251 C351 120.7(5) . . ?
C151 C251 H251 119.6 . . ?
C351 C251 H251 119.6 . . ?
C451 C351 C251 119.4(6) . . ?
C451 C351 H351 120.3 . . ?
C251 C351 H351 120.3 . . ?
C551 C451 C351 119.3(6) . . ?
C551 C451 H451 120.4 . . ?
C351 C451 H451 120.4 . . ?
C451 C551 C651 120.9(6) . . ?
C451 C551 H551 119.6 . . ?
C651 C551 H551 119.6 . . ?
C551 C651 C151 120.1(5) . . ?
C551 C651 H651 119.9 . . ?
C151 C651 H651 119.9 . . ?
C281 C181 C681 119.0(6) . . ?
C281 C181 C81 119.5(5) . . ?
C681 C181 C81 121.4(5) . . ?
C181 C281 C381 121.0(6) . . ?
C181 C281 H281 119.5 . . ?
C381 C281 H281 119.5 . . ?
C481 C381 C281 119.4(6) . . ?
C481 C381 H381 120.3 . . ?
C281 C381 H381 120.3 . . ?
C581 C481 C381 120.5(7) . . ?
C581 C481 H481 119.8 . . ?
C381 C481 H481 119.8 . . ?
C481 C581 C681 120.1(7) . . ?
C481 C581 H581 119.9 . . ?
C681 C581 H581 119.9 . . ?
C181 C681 C581 120.0(6) . . ?
C181 C681 H681 120.0 . . ?
C581 C681 H681 120.0 . . ?
C610 C110 C210 118.4(5) . . ?
C610 C110 C101 118.9(6) . . ?
C210 C110 C101 122.7(5) . . ?
C310 C210 C110 120.7(6) . . ?
C310 C210 H210 119.6 . . ?
C110 C210 H210 119.6 . . ?
C210 C310 C410 120.4(7) . . ?
C210 C310 H310 119.8 . . ?
C410 C310 H310 119.8 . . ?
C510 C410 C310 118.8(6) . . ?
C510 C410 H410 120.6 . . ?
C310 C410 H410 120.6 . . ?
C410 C510 C610 120.8(6) . . ?
C410 C510 H510 119.6 . . ?
C610 C510 H510 119.6 . . ?
C110 C610 C510 120.9(7) . . ?
C110 C610 H610 119.5 . . ?
C510 C610 H610 119.5 . . ?
O12 P12 O32 115.2(2) . . ?
O12 P12 O22 116.0(2) . . ?
O32 P12 O22 105.7(2) . . ?
O12 P12 C82 118.4(2) . . ?
O32 P12 C82 98.6(2) . . ?
O22 P12 C82 100.5(2) . . ?
C12 O22 P12 126.4(3) . . ?
C42 O32 P12 130.0(3) . . ?
C52 O42 C22 108.5(4) . . ?
C32 O52 C52 110.4(4) . . ?
C92 O62 C102 114.0(4) . . ?
C92 N12 C82 116.4(4) . . ?
C92 N12 H12 121.8 . . ?
C82 N12 H12 121.8 . . ?
O22 C12 C112 109.0(4) . . ?
O22 C12 C122 105.6(4) . . ?
C112 C12 C122 109.8(5) . . ?
O22 C12 C22 105.1(4) . . ?
C112 C12 C22 118.7(4) . . ?
C122 C12 C22 107.8(4) . . ?
O42 C22 C12 110.5(4) . . ?
O42 C22 C32 102.9(4) . . ?
C12 C22 C32 116.7(4) . . ?
O42 C22 H22 108.8 . . ?
C12 C22 H22 108.8 . . ?
C32 C22 H22 108.8 . . ?
O52 C32 C42 110.8(4) . . ?
O52 C32 C22 104.2(4) . . ?
C42 C32 C22 114.8(4) . . ?
O52 C32 H32 108.9 . . ?
C42 C32 H32 108.9 . . ?
C22 C32 H32 108.9 . . ?
O32 C42 C142 107.9(4) . . ?
O32 C42 C32 106.8(4) . . ?
C142 C42 C32 113.8(4) . . ?
O32 C42 C152 104.3(4) . . ?
C142 C42 C152 109.1(4) . . ?
C32 C42 C152 114.3(4) . . ?
O42 C52 O52 104.4(4) . . ?
O42 C52 C72 108.0(5) . . ?
O52 C52 C72 109.0(4) . . ?
O42 C52 C62 110.9(5) . . ?
O52 C52 C62 111.4(5) . . ?
C72 C52 C62 112.8(5) . . ?
C52 C62 H62A 109.5 . . ?
C52 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C52 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C52 C72 H72A 109.5 . . ?
C52 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C52 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N12 C82 C182 114.3(5) . . ?
N12 C82 P12 111.2(4) . . ?
C182 C82 P12 112.0(4) . . ?
N12 C82 H82 106.3 . . ?
C182 C82 H82 106.3 . . ?
P12 C82 H82 106.3 . . ?
O72 C92 N12 124.9(5) . . ?
O72 C92 O62 126.2(5) . . ?
N12 C92 O62 108.8(4) . . ?
O62 C102 C192 110.4(5) . . ?
O62 C102 H102 109.6 . . ?
C192 C102 H102 109.6 . . ?
O62 C102 H103 109.6 . . ?
C192 C102 H103 109.6 . . ?
H102 C102 H103 108.1 . . ?
C612 C112 C212 118.3(5) . . ?
C612 C112 C12 123.9(5) . . ?
C212 C112 C12 117.8(5) . . ?
C312 C212 C112 121.5(5) . . ?
C312 C212 H212 119.2 . . ?
C112 C212 H212 119.2 . . ?
C212 C312 C412 120.1(5) . . ?
C212 C312 H312 119.9 . . ?
C412 C312 H312 119.9 . . ?
C512 C412 C312 118.6(5) . . ?
C512 C412 H412 120.7 . . ?
C312 C412 H412 120.7 . . ?
C412 C512 C612 121.4(5) . . ?
C412 C512 H512 119.3 . . ?
C612 C512 H512 119.3 . . ?
C112 C612 C512 119.9(5) . . ?
C112 C612 H612 120.0 . . ?
C512 C612 H612 120.0 . . ?
C222 C122 C622 120.1(5) . . ?
C222 C122 C12 120.6(5) . . ?
C622 C122 C12 119.3(5) . . ?
C122 C222 C322 118.8(5) . . ?
C122 C222 H222 120.6 . . ?
C322 C222 H222 120.6 . . ?
C422 C322 C222 120.9(6) . . ?
C422 C322 H322 119.5 . . ?
C222 C322 H322 119.5 . . ?
C322 C422 C522 120.6(5) . . ?
C322 C422 H422 119.7 . . ?
C522 C422 H422 119.7 . . ?
C422 C522 C622 119.2(6) . . ?
C422 C522 H522 120.4 . . ?
C622 C522 H522 120.4 . . ?
C122 C622 C522 120.3(5) . . ?
C122 C622 H622 119.8 . . ?
C522 C622 H622 119.8 . . ?
C642 C142 C242 118.8(5) . . ?
C642 C142 C42 119.5(5) . . ?
C242 C142 C42 121.6(5) . . ?
C342 C242 C142 120.2(5) . . ?
C342 C242 H242 119.9 . . ?
C142 C242 H242 119.9 . . ?
C442 C342 C242 120.0(6) . . ?
C442 C342 H342 120.0 . . ?
C242 C342 H342 120.0 . . ?
C342 C442 C542 120.2(6) . . ?
C342 C442 H442 119.9 . . ?
C542 C442 H442 119.9 . . ?
C442 C542 C642 120.2(6) . . ?
C442 C542 H542 119.9 . . ?
C642 C542 H542 119.9 . . ?
C542 C642 C142 120.5(5) . . ?
C542 C642 H642 119.7 . . ?
C142 C642 H642 119.7 . . ?
C652 C152 C252 119.0(5) . . ?
C652 C152 C42 121.8(5) . . ?
C252 C152 C42 119.1(5) . . ?
C352 C252 C152 120.2(5) . . ?
C352 C252 H252 119.9 . . ?
C152 C252 H252 119.9 . . ?
C252 C352 C452 119.7(5) . . ?
C252 C352 H352 120.2 . . ?
C452 C352 H352 120.2 . . ?
C552 C452 C352 120.3(5) . . ?
C552 C452 H452 119.8 . . ?
C352 C452 H452 119.8 . . ?
C452 C552 C652 119.2(6) . . ?
C452 C552 H552 120.4 . . ?
C652 C552 H552 120.4 . . ?
C152 C652 C552 121.6(5) . . ?
C152 C652 H652 119.2 . . ?
C552 C652 H652 119.2 . . ?
C682 C182 C282 117.8(6) . . ?
C682 C182 C82 122.4(5) . . ?
C282 C182 C82 119.8(6) . . ?
C382 C282 C182 121.3(6) . . ?
C382 C282 H282 119.4 . . ?
C182 C282 H282 119.4 . . ?
C482 C382 C282 119.9(6) . . ?
C482 C382 H382 120.0 . . ?
C282 C382 H382 120.0 . . ?
C382 C482 C582 120.6(6) . . ?
C382 C482 H482 119.7 . . ?
C582 C482 H482 119.7 . . ?
C682 C582 C482 118.9(6) . . ?
C682 C582 H582 120.5 . . ?
C482 C582 H582 120.5 . . ?
C582 C682 C182 121.5(6) . . ?
C582 C682 H682 119.3 . . ?
C182 C682 H682 119.3 . . ?
C692 C192 C292 118.9(5) . . ?
C692 C192 C102 118.5(5) . . ?
C292 C192 C102 122.5(5) . . ?
C392 C292 C192 119.8(5) . . ?
C392 C292 H292 120.1 . . ?
C192 C292 H292 120.1 . . ?
C292 C392 C492 121.3(6) . . ?
C292 C392 H392 119.4 . . ?
C492 C392 H392 119.4 . . ?
C392 C492 C592 119.1(5) . . ?
C392 C492 H492 120.5 . . ?
C592 C492 H492 120.5 . . ?
C692 C592 C492 120.1(5) . . ?
C692 C592 H592 120.0 . . ?
C492 C592 H592 120.0 . . ?
C592 C692 C192 120.8(5) . . ?
C592 C692 H692 119.6 . . ?
C192 C692 H692 119.6 . . ?

_refine_diff_density_max         0.532
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.056

