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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10
_database_code_depnum_ccdc_archive 'CCDC 1435297'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;
_audit_creation_date             2014-08-26
_audit_creation_method           'by CrystalStructure 4.1'


_chemical_formula_sum            'C31 H27 O3 P'
_chemical_formula_moiety         'C31 H27 O3 P'
_chemical_formula_weight         478.53
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.9232(13)
_cell_length_b                   21.836(2)
_cell_length_c                   11.4086(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.272(4)
_cell_angle_gamma                90.0000
_cell_volume                     2457.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8704
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008.00
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_T_max  0.975

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 11.628
_diffrn_reflns_number            26295
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_theta_min         1.865
_diffrn_reflns_theta_max         25.389
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4506
_reflns_number_gt                3994
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1430
_refine_ls_wR_factor_gt          0.1405
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4506
_refine_ls_number_parameters     316
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0821P)²+1.2064P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P -0.07546(5) 0.64900(2) 0.72478(4) 0.02697(16) Uani 1 4 d . . .
O20 O 0.16289(15) 0.58230(6) 0.79489(14) 0.0438(4) Uani 1 4 d . . .
O22 O 0.4126(2) 0.60775(9) 0.72027(18) 0.0665(5) Uani 1 4 d . . .
O26 O 0.03286(15) 0.75729(7) 0.60413(12) 0.0406(4) Uani 1 4 d . . .
C1 C -0.1097(2) 0.60323(9) 0.59291(16) 0.0338(4) Uani 1 4 d . . .
C2 C -0.0152(2) 0.60448(11) 0.51137(18) 0.0428(5) Uani 1 4 d . . .
C3 C -0.0372(3) 0.56963(13) 0.40925(19) 0.0569(7) Uani 1 4 d . . .
C4 C -0.1507(3) 0.53371(12) 0.38859(19) 0.0609(8) Uani 1 4 d . . .
C5 C -0.2456(3) 0.53332(11) 0.4684(2) 0.0573(7) Uani 1 4 d . . .
C6 C -0.2261(3) 0.56804(10) 0.57005(18) 0.0451(5) Uani 1 4 d . . .
C7 C -0.1979(2) 0.71071(9) 0.71774(16) 0.0331(4) Uani 1 4 d . . .
C8 C -0.3098(3) 0.71167(12) 0.6354(2) 0.0530(6) Uani 1 4 d . . .
C9 C -0.4045(3) 0.75879(15) 0.6373(3) 0.0737(9) Uani 1 4 d . . .
C10 C -0.3876(3) 0.80364(14) 0.7181(3) 0.0690(8) Uani 1 4 d . . .
C11 C -0.2747(3) 0.80460(12) 0.8005(2) 0.0573(6) Uani 1 4 d . . .
C12 C -0.1795(3) 0.75862(10) 0.8009(2) 0.0458(5) Uani 1 4 d . . .
C13 C -0.10964(18) 0.60343(8) 0.85102(15) 0.0281(4) Uani 1 4 d . . .
C14 C -0.1127(3) 0.63276(10) 0.95792(18) 0.0446(5) Uani 1 4 d . . .
C15 C -0.1403(3) 0.60041(11) 1.05671(19) 0.0512(6) Uani 1 4 d . . .
C16 C -0.1666(2) 0.53871(10) 1.04907(18) 0.0408(5) Uani 1 4 d . . .
C17 C -0.1609(2) 0.50889(9) 0.94370(18) 0.0380(5) Uani 1 4 d . . .
C18 C -0.1321(2) 0.54072(9) 0.84448(17) 0.0341(4) Uani 1 4 d . . .
C19 C 0.08808(19) 0.68028(8) 0.74335(16) 0.0290(4) Uani 1 4 d . . .
C20 C 0.1913(2) 0.63672(9) 0.77869(17) 0.0323(4) Uani 1 4 d . . .
C21 C 0.3421(2) 0.65302(10) 0.7880(2) 0.0402(5) Uani 1 4 d . . .
C23 C 0.4769(3) 0.56438(17) 0.8087(4) 0.0915(12) Uani 1 4 d . . .
C24 C 0.4735(4) 0.5923(2) 0.9261(4) 0.1047(14) Uani 1 4 d . . .
C25 C 0.4012(3) 0.64919(12) 0.9143(2) 0.0575(7) Uani 1 4 d . . .
C26 C 0.10250(19) 0.74152(9) 0.69517(16) 0.0308(4) Uani 1 4 d . . .
C27 C 0.1933(2) 0.78793(9) 0.76000(17) 0.0330(4) Uani 1 4 d . . .
C28 C 0.2309(2) 0.78351(10) 0.88072(19) 0.0421(5) Uani 1 4 d . . .
C29 C 0.3074(3) 0.82960(12) 0.9393(2) 0.0553(6) Uani 1 4 d . . .
C30 C 0.3456(3) 0.88001(12) 0.8777(3) 0.0605(7) Uani 1 4 d . . .
C31 C 0.3074(3) 0.88506(10) 0.7584(3) 0.0544(6) Uani 1 4 d . . .
C32 C 0.2316(2) 0.83956(9) 0.6990(2) 0.0417(5) Uani 1 4 d . . .
H2 H 0.06394 0.62904 0.52547 0.0513 Uiso 1 4 calc R . .
H3 H 0.02689 0.57067 0.35322 0.0683 Uiso 1 4 calc R . .
H4 H -0.16391 0.50917 0.31953 0.0730 Uiso 1 4 calc R . .
H5 H -0.32502 0.509 0.45327 0.0687 Uiso 1 4 calc R . .
H6 H -0.29233 0.56783 0.62426 0.0541 Uiso 1 4 calc R . .
H8 H -0.32263 0.68038 0.57738 0.0637 Uiso 1 4 calc R . .
H9 H -0.48209 0.75916 0.58057 0.0885 Uiso 1 4 calc R . .
H10 H -0.45389 0.83499 0.71871 0.0828 Uiso 1 4 calc R . .
H11 H -0.26271 0.83683 0.85657 0.0688 Uiso 1 4 calc R . .
H12 H -0.1016 0.75918 0.85725 0.0550 Uiso 1 4 calc R . .
H14 H -0.09569 0.67553 0.96363 0.0535 Uiso 1 4 calc R . .
H15 H -0.14104 0.62092 1.13007 0.0615 Uiso 1 4 calc R . .
H16 H -0.18865 0.51676 1.11631 0.0489 Uiso 1 4 calc R . .
H17 H -0.17683 0.46602 0.93887 0.0456 Uiso 1 4 calc R . .
H18 H -0.12778 0.5197 0.77209 0.0409 Uiso 1 4 calc R . .
H21 H 0.35432 0.69518 0.75664 0.0482 Uiso 1 4 calc R . .
H23A H 0.42701 0.52504 0.80415 0.1098 Uiso 1 4 calc R . .
H23B H 0.57175 0.55635 0.79385 0.1098 Uiso 1 4 calc R . .
H24A H 0.42822 0.56418 0.97745 0.1257 Uiso 1 4 calc R . .
H24B H 0.56711 0.59955 0.96293 0.1257 Uiso 1 4 calc R . .
H25A H 0.46335 0.68398 0.93459 0.0690 Uiso 1 4 calc R . .
H25B H 0.32845 0.65006 0.96721 0.0690 Uiso 1 4 calc R . .
H28 H 0.20414 0.74893 0.92311 0.0505 Uiso 1 4 calc R . .
H29 H 0.33357 0.82647 1.02169 0.0664 Uiso 1 4 calc R . .
H30 H 0.39844 0.91139 0.91789 0.0726 Uiso 1 4 calc R . .
H31 H 0.3335 0.92004 0.7168 0.0653 Uiso 1 4 calc R . .
H32 H 0.20534 0.84327 0.61675 0.0500 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
P1 C1 1.8072(19) yes . .
P1 C7 1.810(2) yes . .
P1 C13 1.8128(18) yes . .
P1 C19 1.7521(19) yes . .
O20 C20 1.240(2) yes . .
O22 C21 1.477(3) yes . .
O22 C23 1.477(4) yes . .
O26 C26 1.232(2) yes . .
C1 C2 1.391(3) yes . .
C1 C6 1.389(3) yes . .
C2 C3 1.389(3) yes . .
C3 C4 1.372(4) yes . .
C4 C5 1.380(4) yes . .
C5 C6 1.382(3) yes . .
C7 C8 1.374(3) yes . .
C7 C12 1.411(3) yes . .
C8 C9 1.395(4) yes . .
C9 C10 1.343(5) yes . .
C10 C11 1.381(4) yes . .
C11 C12 1.378(4) yes . .
C13 C14 1.381(3) yes . .
C13 C18 1.388(3) yes . .
C14 C15 1.383(3) yes . .
C15 C16 1.373(3) yes . .
C16 C17 1.374(3) yes . .
C17 C18 1.384(3) yes . .
C19 C20 1.423(3) yes . .
C19 C26 1.459(3) yes . .
C20 C21 1.530(3) yes . .
C21 C25 1.498(3) yes . .
C23 C24 1.475(6) yes . .
C24 C25 1.433(5) yes . .
C26 C27 1.497(3) yes . .
C27 C28 1.390(3) yes . .
C27 C32 1.399(3) yes . .
C28 C29 1.388(3) yes . .
C29 C30 1.381(4) yes . .
C30 C31 1.377(4) yes . .
C31 C32 1.379(3) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C21 H21 1.000 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C25 H25A 0.990 no . .
C25 H25B 0.990 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 P1 C7 108.10(9) yes . . .
C1 P1 C13 108.87(9) yes . . .
C1 P1 C19 113.80(9) yes . . .
C7 P1 C13 105.13(9) yes . . .
C7 P1 C19 108.87(9) yes . . .
C13 P1 C19 111.66(8) yes . . .
C21 O22 C23 105.4(2) yes . . .
P1 C1 C2 117.83(16) yes . . .
P1 C1 C6 122.62(16) yes . . .
C2 C1 C6 119.54(18) yes . . .
C1 C2 C3 119.6(2) yes . . .
C2 C3 C4 120.6(2) yes . . .
C3 C4 C5 119.8(2) yes . . .
C4 C5 C6 120.5(3) yes . . .
C1 C6 C5 119.9(2) yes . . .
P1 C7 C8 122.00(17) yes . . .
P1 C7 C12 119.04(15) yes . . .
C8 C7 C12 118.9(2) yes . . .
C7 C8 C9 119.7(2) yes . . .
C8 C9 C10 121.0(3) yes . . .
C9 C10 C11 120.6(3) yes . . .
C10 C11 C12 119.7(2) yes . . .
C7 C12 C11 120.0(2) yes . . .
P1 C13 C14 118.11(14) yes . . .
P1 C13 C18 122.80(14) yes . . .
C14 C13 C18 119.09(18) yes . . .
C13 C14 C15 120.6(2) yes . . .
C14 C15 C16 120.2(2) yes . . .
C15 C16 C17 119.7(2) yes . . .
C16 C17 C18 120.63(19) yes . . .
C13 C18 C17 119.84(18) yes . . .
P1 C19 C20 113.70(14) yes . . .
P1 C19 C26 116.07(13) yes . . .
C20 C19 C26 128.48(18) yes . . .
O20 C20 C19 120.97(18) yes . . .
O20 C20 C21 116.68(17) yes . . .
C19 C20 C21 122.14(17) yes . . .
O22 C21 C20 108.88(17) yes . . .
O22 C21 C25 107.93(18) yes . . .
C20 C21 C25 109.33(19) yes . . .
O22 C23 C24 107.7(3) yes . . .
C23 C24 C25 109.5(3) yes . . .
C21 C25 C24 106.1(3) yes . . .
O26 C26 C19 120.32(17) yes . . .
O26 C26 C27 118.63(18) yes . . .
C19 C26 C27 120.87(16) yes . . .
C26 C27 C28 121.63(18) yes . . .
C26 C27 C32 118.79(17) yes . . .
C28 C27 C32 119.36(19) yes . . .
C27 C28 C29 120.0(2) yes . . .
C28 C29 C30 119.9(2) yes . . .
C29 C30 C31 120.4(2) yes . . .
C30 C31 C32 120.3(2) yes . . .
C27 C32 C31 120.0(2) yes . . .
C1 C2 H2 120.183 no . . .
C3 C2 H2 120.183 no . . .
C2 C3 H3 119.721 no . . .
C4 C3 H3 119.712 no . . .
C3 C4 H4 120.088 no . . .
C5 C4 H4 120.097 no . . .
C4 C5 H5 119.750 no . . .
C6 C5 H5 119.751 no . . .
C1 C6 H6 120.051 no . . .
C5 C6 H6 120.042 no . . .
C7 C8 H8 120.137 no . . .
C9 C8 H8 120.129 no . . .
C8 C9 H9 119.524 no . . .
C10 C9 H9 119.517 no . . .
C9 C10 H10 119.694 no . . .
C11 C10 H10 119.688 no . . .
C10 C11 H11 120.132 no . . .
C12 C11 H11 120.123 no . . .
C7 C12 H12 120.011 no . . .
C11 C12 H12 120.014 no . . .
C13 C14 H14 119.715 no . . .
C15 C14 H14 119.726 no . . .
C14 C15 H15 119.908 no . . .
C16 C15 H15 119.913 no . . .
C15 C16 H16 120.174 no . . .
C17 C16 H16 120.170 no . . .
C16 C17 H17 119.689 no . . .
C18 C17 H17 119.683 no . . .
C13 C18 H18 120.074 no . . .
C17 C18 H18 120.085 no . . .
O22 C21 H21 110.221 no . . .
C20 C21 H21 110.213 no . . .
C25 C21 H21 110.220 no . . .
O22 C23 H23A 110.171 no . . .
O22 C23 H23B 110.176 no . . .
C24 C23 H23A 110.174 no . . .
C24 C23 H23B 110.169 no . . .
H23A C23 H23B 108.467 no . . .
C23 C24 H24A 109.758 no . . .
C23 C24 H24B 109.756 no . . .
C25 C24 H24A 109.768 no . . .
C25 C24 H24B 109.772 no . . .
H24A C24 H24B 108.228 no . . .
C21 C25 H25A 110.504 no . . .
C21 C25 H25B 110.506 no . . .
C24 C25 H25A 110.511 no . . .
C24 C25 H25B 110.519 no . . .
H25A C25 H25B 108.682 no . . .
C27 C28 H28 119.989 no . . .
C29 C28 H28 119.998 no . . .
C28 C29 H29 120.022 no . . .
C30 C29 H29 120.031 no . . .
C29 C30 H30 119.804 no . . .
C31 C30 H30 119.805 no . . .
C30 C31 H31 119.863 no . . .
C32 C31 H31 119.861 no . . .
C27 C32 H32 119.994 no . . .
C31 C32 H32 119.998 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 P1 C7 C8 11.58(17) no . . . .
C1 P1 C7 C12 -169.84(13) no . . . .
C7 P1 C1 C2 111.55(14) no . . . .
C7 P1 C1 C6 -67.63(16) no . . . .
C1 P1 C13 C14 -168.96(12) no . . . .
C1 P1 C13 C18 11.30(16) no . . . .
C13 P1 C1 C2 -134.76(12) no . . . .
C13 P1 C1 C6 46.06(16) no . . . .
C1 P1 C19 C20 -73.92(14) no . . . .
C1 P1 C19 C26 92.31(13) no . . . .
C19 P1 C1 C2 -9.52(16) no . . . .
C19 P1 C1 C6 171.31(12) no . . . .
C7 P1 C13 C14 -53.34(14) no . . . .
C7 P1 C13 C18 126.92(13) no . . . .
C13 P1 C7 C8 -104.57(14) no . . . .
C13 P1 C7 C12 74.01(15) no . . . .
C7 P1 C19 C20 165.45(11) no . . . .
C7 P1 C19 C26 -28.32(15) no . . . .
C19 P1 C7 C8 135.66(14) no . . . .
C19 P1 C7 C12 -45.76(16) no . . . .
C13 P1 C19 C20 49.82(14) no . . . .
C13 P1 C19 C26 -143.94(11) no . . . .
C19 P1 C13 C14 64.56(14) no . . . .
C19 P1 C13 C18 -115.18(13) no . . . .
C21 O22 C23 C24 -13.9(3) no . . . .
C23 O22 C21 C20 -100.0(2) no . . . .
C23 O22 C21 C25 18.6(2) no . . . .
P1 C1 C2 C3 179.56(13) no . . . .
P1 C1 C6 C5 -179.09(13) no . . . .
C2 C1 C6 C5 1.8(3) no . . . .
C6 C1 C2 C3 -1.2(3) no . . . .
C1 C2 C3 C4 -0.5(4) no . . . .
C2 C3 C4 C5 1.7(4) no . . . .
C3 C4 C5 C6 -1.1(4) no . . . .
C4 C5 C6 C1 -0.6(3) no . . . .
P1 C7 C8 C9 176.94(15) no . . . .
P1 C7 C12 C11 -177.10(14) no . . . .
C8 C7 C12 C11 1.5(3) no . . . .
C12 C7 C8 C9 -1.6(3) no . . . .
C7 C8 C9 C10 0.4(4) no . . . .
C8 C9 C10 C11 0.9(5) no . . . .
C9 C10 C11 C12 -1.0(5) no . . . .
C10 C11 C12 C7 -0.2(4) no . . . .
P1 C13 C14 C15 179.03(14) no . . . .
P1 C13 C18 C17 -178.46(12) no . . . .
C14 C13 C18 C17 1.8(3) no . . . .
C18 C13 C14 C15 -1.2(3) no . . . .
C13 C14 C15 C16 -0.8(4) no . . . .
C14 C15 C16 C17 2.2(4) no . . . .
C15 C16 C17 C18 -1.6(3) no . . . .
C16 C17 C18 C13 -0.4(3) no . . . .
P1 C19 C20 O20 -0.7(2) no . . . .
P1 C19 C20 C21 173.84(12) no . . . .
P1 C19 C26 O26 -34.2(2) no . . . .
P1 C19 C26 C27 140.83(13) no . . . .
C20 C19 C26 O26 129.7(2) no . . . .
C20 C19 C26 C27 -55.3(3) no . . . .
C26 C19 C20 O20 -164.84(17) no . . . .
C26 C19 C20 C21 9.7(3) no . . . .
O20 C20 C21 O22 46.7(2) no . . . .
O20 C20 C21 C25 -71.0(2) no . . . .
C19 C20 C21 O22 -128.09(18) no . . . .
C19 C20 C21 C25 114.22(19) no . . . .
O22 C21 C25 C24 -16.3(2) no . . . .
C20 C21 C25 C24 102.0(2) no . . . .
O22 C23 C24 C25 4.1(4) no . . . .
C23 C24 C25 C21 7.4(4) no . . . .
O26 C26 C27 C28 153.40(17) no . . . .
O26 C26 C27 C32 -21.2(3) no . . . .
C19 C26 C27 C28 -21.7(3) no . . . .
C19 C26 C27 C32 163.74(16) no . . . .
C26 C27 C28 C29 -175.53(17) no . . . .
C26 C27 C32 C31 175.57(16) no . . . .
C28 C27 C32 C31 0.9(3) no . . . .
C32 C27 C28 C29 -1.0(3) no . . . .
C27 C28 C29 C30 0.4(4) no . . . .
C28 C29 C30 C31 0.4(4) no . . . .
C29 C30 C31 C32 -0.5(4) no . . . .
C30 C31 C32 C27 -0.1(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
P1 O20 2.8181(15) no . .
P1 O26 2.9941(16) no . .
O20 O22 2.763(3) no . .
O20 C1 3.387(2) no . .
O20 C2 3.546(3) no . .
O20 C13 2.884(2) no . .
O20 C18 3.174(3) no . .
O20 C23 3.127(4) no . .
O20 C24 3.283(4) no . .
O20 C25 2.979(3) no . .
O26 C2 3.517(3) no . .
O26 C7 2.934(3) no . .
O26 C8 3.598(3) no . .
O26 C12 3.243(3) no . .
O26 C20 3.562(2) no . .
O26 C28 3.576(3) no . .
O26 C32 2.797(3) no . .
C1 C4 2.774(3) no . .
C1 C8 3.162(3) no . .
C1 C18 3.208(3) no . .
C1 C20 3.544(3) no . .
C2 C5 2.764(4) no . .
C2 C19 3.194(3) no . .
C2 C20 3.554(3) no . .
C3 C6 2.763(4) no . .
C6 C7 3.538(3) no . .
C6 C8 3.349(3) no . .
C6 C13 3.376(3) no . .
C6 C18 3.223(3) no . .
C7 C10 2.768(4) no . .
C7 C14 3.258(3) no . .
C7 C26 3.094(3) no . .
C8 C11 2.765(4) no . .
C9 C12 2.749(4) no . .
C12 C13 3.493(3) no . .
C12 C14 3.308(3) no . .
C12 C19 3.285(3) no . .
C12 C26 3.188(3) no . .
C13 C16 2.775(3) no . .
C13 C20 3.266(3) no . .
C14 C17 2.748(3) no . .
C14 C19 3.479(3) no . .
C15 C18 2.759(3) no . .
C19 C25 3.549(3) no . .
C19 C28 3.010(3) no . .
C20 C23 3.230(4) no . .
C20 C24 3.253(5) no . .
C20 C27 3.309(3) no . .
C20 C28 3.418(3) no . .
C21 C26 3.156(3) no . .
C21 C27 3.295(3) no . .
C21 C28 3.273(3) no . .
C25 C28 3.386(3) no . .
C27 C30 2.772(3) no . .
C28 C31 2.770(3) no . .
C29 C32 2.770(3) no . .
O20 C4 3.280(3) no . 3_566
O20 C16 3.184(3) no . 3_567
O20 C17 3.588(3) no . 3_567
O22 C29 3.536(3) no . 4_564
O26 C14 3.179(3) no . 4_564
O26 C15 3.563(3) no . 4_564
O26 C28 3.499(3) no . 4_564
C2 C4 3.565(4) no . 3_566
C3 C4 3.599(4) no . 3_566
C4 O20 3.280(3) no . 3_566
C4 C2 3.565(4) no . 3_566
C4 C3 3.599(4) no . 3_566
C10 C31 3.582(4) no . 1_455
C14 O26 3.179(3) no . 4_565
C15 O26 3.563(3) no . 4_565
C16 O20 3.184(3) no . 3_567
C16 C17 3.404(3) no . 3_567
C16 C18 3.533(3) no . 3_567
C17 O20 3.588(3) no . 3_567
C17 C16 3.404(3) no . 3_567
C17 C17 3.332(3) no . 3_567
C18 C16 3.533(3) no . 3_567
C28 O26 3.499(3) no . 4_565
C29 O22 3.536(3) no . 4_565
C31 C10 3.582(4) no . 1_655
P1 H2 2.8215 no . .
P1 H6 2.9238 no . .
P1 H8 2.9003 no . .
P1 H12 2.8680 no . .
P1 H14 2.8144 no . .
P1 H18 2.9315 no . .
O20 H2 3.2854 no . .
O20 H18 3.1768 no . .
O20 H21 3.1710 no . .
O20 H23A 2.8954 no . .
O20 H24A 3.1982 no . .
O20 H25B 2.8368 no . .
O22 H24A 3.0722 no . .
O22 H24B 3.0198 no . .
O22 H25A 2.9553 no . .
O22 H25B 3.1626 no . .
O26 H2 2.9671 no . .
O26 H12 3.3110 no . .
O26 H32 2.5340 no . .
C1 H3 3.2602 no . .
C1 H5 3.2549 no . .
C1 H8 2.6932 no . .
C1 H18 2.7601 no . .
C2 H4 3.2547 no . .
C2 H6 3.2612 no . .
C3 H5 3.2364 no . .
C4 H2 3.2530 no . .
C4 H6 3.2534 no . .
C5 H3 3.2374 no . .
C5 H8 3.5567 no . .
C5 H18 3.5464 no . .
C6 H2 3.2618 no . .
C6 H4 3.2540 no . .
C6 H8 2.6379 no . .
C6 H18 2.6246 no . .
C7 H6 3.3958 no . .
C7 H9 3.2492 no . .
C7 H11 3.2755 no . .
C7 H14 2.9777 no . .
C8 H6 3.1490 no . .
C8 H10 3.2398 no . .
C8 H12 3.2572 no . .
C9 H11 3.2208 no . .
C10 H8 3.2349 no . .
C10 H12 3.2452 no . .
C11 H9 3.2227 no . .
C12 H8 3.2632 no . .
C12 H10 3.2426 no . .
C12 H14 2.6630 no . .
C13 H6 3.0917 no . .
C13 H12 3.4025 no . .
C13 H15 3.2550 no . .
C13 H17 3.2555 no . .
C14 H12 2.9965 no . .
C14 H16 3.2476 no . .
C14 H18 3.2469 no . .
C15 H17 3.2317 no . .
C16 H14 3.2436 no . .
C16 H18 3.2515 no . .
C17 H15 3.2330 no . .
C18 H6 2.8840 no . .
C18 H14 3.2460 no . .
C18 H16 3.2536 no . .
C19 H2 2.7125 no . .
C19 H12 2.9553 no . .
C19 H14 3.2639 no . .
C19 H21 2.6498 no . .
C19 H25B 3.3640 no . .
C19 H28 2.6950 no . .
C20 H2 3.0287 no . .
C20 H23A 3.3697 no . .
C20 H24A 3.4661 no . .
C20 H25A 3.2354 no . .
C20 H25B 2.4339 no . .
C20 H28 2.9476 no . .
C21 H23A 2.9189 no . .
C21 H23B 3.1020 no . .
C21 H24A 2.9600 no . .
C21 H24B 3.0593 no . .
C21 H28 3.0159 no . .
C23 H21 3.1355 no . .
C23 H25A 2.9908 no . .
C23 H25B 3.0861 no . .
C24 H21 3.1113 no . .
C25 H23A 3.0109 no . .
C25 H23B 3.0615 no . .
C25 H28 2.9358 no . .
C26 H2 3.1249 no . .
C26 H12 2.9134 no . .
C26 H21 2.7161 no . .
C26 H28 2.6894 no . .
C26 H32 2.6416 no . .
C27 H12 3.3009 no . .
C27 H21 2.5828 no . .
C27 H29 3.2637 no . .
C27 H31 3.2636 no . .
C28 H12 3.3235 no . .
C28 H21 2.7575 no . .
C28 H25A 3.1801 no . .
C28 H25B 3.1928 no . .
C28 H30 3.2540 no . .
C28 H32 3.2664 no . .
C29 H25A 3.5392 no . .
C29 H31 3.2486 no . .
C30 H28 3.2541 no . .
C30 H32 3.2462 no . .
C31 H29 3.2491 no . .
C32 H21 3.4175 no . .
C32 H28 3.2676 no . .
C32 H30 3.2452 no . .
H2 H3 2.3374 no . .
H3 H4 2.3188 no . .
H4 H5 2.3274 no . .
H5 H6 2.3287 no . .
H6 H8 2.5261 no . .
H6 H18 2.4522 no . .
H8 H9 2.3403 no . .
H9 H10 2.2820 no . .
H10 H11 2.3286 no . .
H11 H12 2.3299 no . .
H12 H14 2.1903 no . .
H12 H28 3.0531 no . .
H14 H15 2.3274 no . .
H14 H28 3.4548 no . .
H15 H16 2.3248 no . .
H16 H17 2.3219 no . .
H17 H18 2.3310 no . .
H21 H25A 2.2073 no . .
H21 H25B 2.6349 no . .
H21 H28 2.7971 no . .
H23A H24A 2.1528 no . .
H23A H24B 2.7039 no . .
H23A H25B 3.5025 no . .
H23B H24A 2.6640 no . .
H23B H24B 2.1523 no . .
H23B H25A 3.4467 no . .
H24A H25A 2.6909 no . .
H24A H25B 2.1178 no . .
H24B H25A 2.1192 no . .
H24B H25B 2.6178 no . .
H25A H28 2.9277 no . .
H25A H29 3.5506 no . .
H25B H28 2.5100 no . .
H28 H29 2.3379 no . .
H29 H30 2.3285 no . .
H30 H31 2.3219 no . .
H31 H32 2.3266 no . .
O20 H4 2.3867 no . 3_566
O20 H16 2.3904 no . 3_567
O20 H17 3.2041 no . 3_567
O22 H4 3.5454 no . 3_566
O22 H5 3.2861 no . 3_566
O22 H6 3.3516 no . 1_655
O22 H29 2.7245 no . 4_564
O22 H30 3.4625 no . 4_564
O26 H12 3.0036 no . 4_564
O26 H14 2.4293 no . 4_564
O26 H15 3.2015 no . 4_564
O26 H28 2.8177 no . 4_564
C1 H11 3.2241 no . 4_564
C2 H4 3.5057 no . 3_566
C2 H11 3.1378 no . 4_564
C2 H12 3.5158 no . 4_564
C3 H11 3.0407 no . 4_564
C3 H15 3.4269 no . 1_554
C3 H18 3.3920 no . 3_566
C4 H11 3.0449 no . 4_564
C4 H15 3.5208 no . 1_554
C4 H16 3.1101 no . 1_554
C4 H23A 3.5610 no . 3_566
C5 H11 3.1061 no . 4_564
C5 H30 3.3914 no . 2_546
C6 H11 3.1914 no . 4_564
C6 H23B 3.4242 no . 1_455
C8 H11 3.4325 no . 4_564
C9 H21 3.1973 no . 1_455
C9 H25A 2.8224 no . 4_464
C9 H29 3.3483 no . 4_464
C10 H15 3.2009 no . 4_564
C10 H21 3.5506 no . 1_455
C10 H24B 3.5864 no . 4_464
C10 H25A 3.4176 no . 4_464
C11 H8 3.2623 no . 4_565
C11 H15 2.9575 no . 4_564
C12 H15 3.3208 no . 4_564
C13 H23B 3.3208 no . 1_455
C13 H24B 3.5807 no . 1_455
C14 H24B 3.2657 no . 1_455
C14 H32 3.5025 no . 4_565
C15 H17 3.4604 no . 3_567
C15 H24B 2.9827 no . 1_455
C16 H4 3.1495 no . 1_556
C16 H17 3.3973 no . 3_567
C16 H23A 3.5163 no . 3_567
C16 H24A 3.4215 no . 3_567
C16 H24B 3.0241 no . 1_455
C17 H17 3.5135 no . 3_567
C17 H23B 3.1693 no . 1_455
C17 H24A 3.3036 no . 3_567
C17 H24B 3.3737 no . 1_455
C17 H31 3.0603 no . 2_546
C18 H3 3.5508 no . 3_566
C18 H16 3.4053 no . 3_567
C18 H23B 2.9520 no . 1_455
C18 H31 3.3348 no . 2_546
C20 H4 3.3781 no . 3_566
C20 H16 3.5601 no . 3_567
C20 H29 3.4844 no . 4_564
C21 H29 3.0632 no . 4_564
C23 H5 3.5755 no . 3_566
C23 H6 3.2754 no . 1_655
C23 H16 3.5480 no . 3_567
C25 H9 2.9092 no . 4_665
C25 H32 3.1806 no . 4_565
C26 H28 3.3732 no . 4_564
C26 H29 3.5172 no . 4_564
C28 H2 3.1169 no . 4_565
C28 H9 3.5722 no . 4_665
C29 H2 2.8529 no . 4_565
C29 H3 3.5859 no . 4_565
C29 H9 3.1594 no . 4_665
C30 H2 3.4236 no . 4_565
C30 H3 3.3234 no . 4_565
C30 H5 3.4321 no . 2_556
C30 H10 3.0009 no . 1_655
C31 H3 3.2424 no . 4_565
C31 H10 2.6914 no . 1_655
C31 H17 3.0386 no . 2_556
C31 H18 3.4362 no . 2_556
C31 H25B 3.4379 no . 4_564
C32 H3 3.4413 no . 4_565
C32 H10 3.1062 no . 1_655
C32 H17 3.1952 no . 2_556
C32 H25B 2.9200 no . 4_564
H2 C28 3.1169 no . 4_564
H2 C29 2.8529 no . 4_564
H2 C30 3.4236 no . 4_564
H2 H4 3.5827 no . 3_566
H2 H12 3.4133 no . 4_564
H2 H28 3.2794 no . 4_564
H2 H29 2.8513 no . 4_564
H3 C18 3.5508 no . 3_566
H3 C29 3.5859 no . 4_564
H3 C30 3.3234 no . 4_564
H3 C31 3.2424 no . 4_564
H3 C32 3.4413 no . 4_564
H3 H11 3.5162 no . 4_564
H3 H15 3.0879 no . 1_554
H3 H16 3.4645 no . 1_554
H3 H18 2.6931 no . 3_566
H3 H31 3.5714 no . 4_564
H4 O20 2.3867 no . 3_566
H4 O22 3.5454 no . 3_566
H4 C2 3.5057 no . 3_566
H4 C16 3.1495 no . 1_554
H4 C20 3.3781 no . 3_566
H4 H2 3.5827 no . 3_566
H4 H11 3.5410 no . 4_564
H4 H15 3.2841 no . 1_554
H4 H16 2.3105 no . 1_554
H4 H18 3.2449 no . 3_566
H4 H23A 2.9258 no . 3_566
H5 O22 3.2861 no . 3_566
H5 C23 3.5755 no . 3_566
H5 C30 3.4321 no . 2_546
H5 H23A 3.0907 no . 3_566
H5 H30 2.7328 no . 2_546
H5 H30 3.2362 no . 4_464
H6 O22 3.3516 no . 1_455
H6 C23 3.2754 no . 1_455
H6 H23B 2.4891 no . 1_455
H6 H30 3.5915 no . 2_546
H8 C11 3.2623 no . 4_564
H8 H11 2.6773 no . 4_564
H8 H29 3.4046 no . 4_464
H9 C25 2.9092 no . 4_464
H9 C28 3.5722 no . 4_464
H9 C29 3.1594 no . 4_464
H9 H21 3.0552 no . 1_455
H9 H24B 3.4207 no . 4_464
H9 H25A 2.1003 no . 4_464
H9 H25B 2.9335 no . 4_464
H9 H28 3.4250 no . 4_464
H9 H29 2.6505 no . 4_464
H10 C30 3.0009 no . 1_455
H10 C31 2.6914 no . 1_455
H10 C32 3.1062 no . 1_455
H10 H15 3.5033 no . 4_564
H10 H24B 3.2764 no . 4_464
H10 H25A 3.2819 no . 4_464
H10 H25B 3.4132 no . 4_464
H10 H30 3.2896 no . 1_455
H10 H31 2.8090 no . 1_455
H10 H32 3.4585 no . 1_455
H11 C1 3.2241 no . 4_565
H11 C2 3.1378 no . 4_565
H11 C3 3.0407 no . 4_565
H11 C4 3.0449 no . 4_565
H11 C5 3.1061 no . 4_565
H11 C6 3.1914 no . 4_565
H11 C8 3.4325 no . 4_565
H11 H3 3.5162 no . 4_565
H11 H4 3.5410 no . 4_565
H11 H8 2.6773 no . 4_565
H11 H15 3.1093 no . 4_564
H12 O26 3.0036 no . 4_565
H12 C2 3.5158 no . 4_565
H12 H2 3.4133 no . 4_565
H14 O26 2.4293 no . 4_565
H14 H32 3.3171 no . 4_565
H15 O26 3.2015 no . 4_565
H15 C3 3.4269 no . 1_556
H15 C4 3.5208 no . 1_556
H15 C10 3.2009 no . 4_565
H15 C11 2.9575 no . 4_565
H15 C12 3.3208 no . 4_565
H15 H3 3.0879 no . 1_556
H15 H4 3.2841 no . 1_556
H15 H10 3.5033 no . 4_565
H15 H11 3.1093 no . 4_565
H15 H24B 3.3218 no . 1_455
H15 H32 3.5444 no . 4_565
H16 O20 2.3904 no . 3_567
H16 C4 3.1101 no . 1_556
H16 C18 3.4053 no . 3_567
H16 C20 3.5601 no . 3_567
H16 C23 3.5480 no . 3_567
H16 H3 3.4645 no . 1_556
H16 H4 2.3105 no . 1_556
H16 H18 3.3528 no . 3_567
H16 H23A 2.7785 no . 3_567
H16 H24A 3.0600 no . 3_567
H16 H24B 3.3582 no . 1_455
H17 O20 3.2041 no . 3_567
H17 C15 3.4604 no . 3_567
H17 C16 3.3973 no . 3_567
H17 C17 3.5135 no . 3_567
H17 C31 3.0386 no . 2_546
H17 C32 3.1952 no . 2_546
H17 H23B 3.4569 no . 1_455
H17 H24A 2.8442 no . 3_567
H17 H25B 3.1920 no . 3_567
H17 H31 2.4446 no . 2_546
H17 H32 2.7619 no . 2_546
H18 C3 3.3920 no . 3_566
H18 C31 3.4362 no . 2_546
H18 H3 2.6931 no . 3_566
H18 H4 3.2449 no . 3_566
H18 H16 3.3528 no . 3_567
H18 H23B 3.1231 no . 1_455
H18 H31 2.9959 no . 2_546
H21 C9 3.1973 no . 1_655
H21 C10 3.5506 no . 1_655
H21 H9 3.0552 no . 1_655
H21 H29 2.7074 no . 4_564
H23A C4 3.5610 no . 3_566
H23A C16 3.5163 no . 3_567
H23A H4 2.9258 no . 3_566
H23A H5 3.0907 no . 3_566
H23A H16 2.7785 no . 3_567
H23A H24A 3.3594 no . 3_667
H23A H31 3.3295 no . 2_646
H23B C6 3.4242 no . 1_655
H23B C13 3.3208 no . 1_655
H23B C17 3.1693 no . 1_655
H23B C18 2.9520 no . 1_655
H23B H6 2.4891 no . 1_655
H23B H17 3.4569 no . 1_655
H23B H18 3.1231 no . 1_655
H23B H31 3.1278 no . 2_646
H24A C16 3.4215 no . 3_567
H24A C17 3.3036 no . 3_567
H24A H16 3.0600 no . 3_567
H24A H17 2.8442 no . 3_567
H24A H23A 3.3594 no . 3_667
H24A H24A 3.1607 no . 3_667
H24A H31 3.0032 no . 4_565
H24A H32 3.5028 no . 4_565
H24B C10 3.5864 no . 4_665
H24B C13 3.5807 no . 1_655
H24B C14 3.2657 no . 1_655
H24B C15 2.9827 no . 1_655
H24B C16 3.0241 no . 1_655
H24B C17 3.3737 no . 1_655
H24B H9 3.4207 no . 4_665
H24B H10 3.2764 no . 4_665
H24B H15 3.3218 no . 1_655
H24B H16 3.3582 no . 1_655
H25A C9 2.8224 no . 4_665
H25A C10 3.4176 no . 4_665
H25A H9 2.1003 no . 4_665
H25A H10 3.2819 no . 4_665
H25A H32 3.5200 no . 4_565
H25B C31 3.4379 no . 4_565
H25B C32 2.9200 no . 4_565
H25B H9 2.9335 no . 4_665
H25B H10 3.4132 no . 4_665
H25B H17 3.1920 no . 3_567
H25B H31 3.2284 no . 4_565
H25B H32 2.2090 no . 4_565
H28 O26 2.8177 no . 4_565
H28 C26 3.3732 no . 4_565
H28 H2 3.2794 no . 4_565
H28 H9 3.4250 no . 4_665
H28 H32 2.9880 no . 4_565
H29 O22 2.7245 no . 4_565
H29 C9 3.3483 no . 4_665
H29 C20 3.4844 no . 4_565
H29 C21 3.0632 no . 4_565
H29 C26 3.5172 no . 4_565
H29 H2 2.8513 no . 4_565
H29 H8 3.4046 no . 4_665
H29 H9 2.6505 no . 4_665
H29 H21 2.7074 no . 4_565
H30 O22 3.4625 no . 4_565
H30 C5 3.3914 no . 2_556
H30 H5 2.7328 no . 2_556
H30 H5 3.2362 no . 4_665
H30 H6 3.5915 no . 2_556
H30 H10 3.2896 no . 1_655
H31 C17 3.0603 no . 2_556
H31 C18 3.3348 no . 2_556
H31 H3 3.5714 no . 4_565
H31 H10 2.8090 no . 1_655
H31 H17 2.4446 no . 2_556
H31 H18 2.9959 no . 2_556
H31 H23A 3.3295 no . 2_656
H31 H23B 3.1278 no . 2_656
H31 H24A 3.0032 no . 4_564
H31 H25B 3.2284 no . 4_564
H32 C14 3.5025 no . 4_564
H32 C25 3.1806 no . 4_564
H32 H10 3.4585 no . 1_655
H32 H14 3.3171 no . 4_564
H32 H15 3.5444 no . 4_564
H32 H17 2.7619 no . 2_556
H32 H24A 3.5028 no . 4_564
H32 H25A 3.5200 no . 4_564
H32 H25B 2.2090 no . 4_564
H32 H28 2.9880 no . 4_564

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

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



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 1435298'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;
_audit_creation_date             2014-08-07
_audit_creation_method           'by CrystalStructure 4.1'


_chemical_formula_sum            'C26 H27 O2 P'
_chemical_formula_moiety         'C26 H27 O2 P'
_chemical_formula_weight         402.47
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.829(3)
_cell_length_b                   11.011(3)
_cell_length_c                   16.248(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.341(7)
_cell_angle_gamma                90.0000
_cell_volume                     2112.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4702
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856.00
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_T_max  0.971

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            23466
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         25.338
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3850
_reflns_number_gt                3336
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1113
_refine_ls_wR_factor_gt          0.1090
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3850
_refine_ls_number_parameters     263
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0653P)²+0.0911P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.23943(3) 0.17317(3) 0.42913(2) 0.01362(14) Uani 1 4 d . . .
O20 O 0.27027(9) -0.04745(10) 0.33759(6) 0.0200(3) Uani 1 4 d . . .
O24 O 0.23379(9) -0.44736(10) 0.42339(7) 0.0266(3) Uani 1 4 d . . .
C1 C 0.10304(13) 0.19305(14) 0.37360(9) 0.0160(3) Uani 1 4 d . . .
C2 C 0.04151(13) 0.09330(15) 0.34400(9) 0.0196(3) Uani 1 4 d . . .
C3 C -0.06268(14) 0.11102(17) 0.30153(10) 0.0263(4) Uani 1 4 d . . .
C4 C -0.10503(14) 0.22677(18) 0.28903(10) 0.0285(4) Uani 1 4 d . . .
C5 C -0.04461(15) 0.32568(17) 0.31906(10) 0.0278(4) Uani 1 4 d . . .
C6 C 0.05917(14) 0.30959(15) 0.36165(10) 0.0221(4) Uani 1 4 d . . .
C7 C 0.23833(13) 0.27619(13) 0.51531(9) 0.0156(3) Uani 1 4 d . . .
C8 C 0.14204(14) 0.28274(15) 0.56056(9) 0.0213(3) Uani 1 4 d . . .
C9 C 0.14469(14) 0.34557(15) 0.63421(10) 0.0238(4) Uani 1 4 d . . .
C10 C 0.24262(14) 0.40309(15) 0.66376(9) 0.0218(4) Uani 1 4 d . . .
C11 C 0.33765(14) 0.39845(15) 0.61866(9) 0.0220(4) Uani 1 4 d . . .
C12 C 0.33566(14) 0.33547(14) 0.54431(9) 0.0183(3) Uani 1 4 d . . .
C13 C 0.34699(13) 0.22891(14) 0.36388(9) 0.0161(3) Uani 1 4 d . . .
C14 C 0.32527(15) 0.32172(14) 0.30755(10) 0.0220(4) Uani 1 4 d . . .
C15 C 0.41284(15) 0.37196(15) 0.26554(10) 0.0247(4) Uani 1 4 d . . .
C16 C 0.52163(15) 0.32991(15) 0.27864(10) 0.0234(4) Uani 1 4 d . . .
C17 C 0.54327(15) 0.23564(17) 0.33302(11) 0.0315(4) Uani 1 4 d . . .
C18 C 0.45609(15) 0.18476(16) 0.37549(11) 0.0267(4) Uani 1 4 d . . .
C19 C 0.26521(13) 0.03093(14) 0.47126(9) 0.0170(3) Uani 1 4 d . . .
C20 C 0.27539(12) -0.06358(14) 0.41492(9) 0.0163(3) Uani 1 4 d . . .
C21 C 0.28523(13) -0.19322(13) 0.44751(9) 0.0163(3) Uani 1 4 d . . .
C22 C 0.35384(13) -0.27607(14) 0.39481(9) 0.0188(3) Uani 1 4 d . . .
C23 C 0.34810(14) -0.40542(14) 0.42578(10) 0.0231(4) Uani 1 4 d . . .
C25 C 0.17024(15) -0.37786(15) 0.47824(11) 0.0261(4) Uani 1 4 d . . .
C26 C 0.16574(13) -0.24524(14) 0.45369(10) 0.0207(3) Uani 1 4 d . . .
C27 C 0.27552(16) 0.01332(16) 0.56403(9) 0.0265(4) Uani 1 4 d . . .
H2 H 0.07035 0.01351 0.35268 0.0235 Uiso 1 4 calc R . .
H3 H -0.10496 0.04304 0.28099 0.0316 Uiso 1 4 calc R . .
H4 H -0.17603 0.2382 0.25964 0.0342 Uiso 1 4 calc R . .
H5 H -0.07417 0.40521 0.31055 0.0334 Uiso 1 4 calc R . .
H6 H 0.10042 0.37797 0.3827 0.0265 Uiso 1 4 calc R . .
H8 H 0.0742 0.24378 0.54065 0.0255 Uiso 1 4 calc R . .
H9 H 0.07871 0.34927 0.66476 0.0286 Uiso 1 4 calc R . .
H10 H 0.24443 0.44548 0.71474 0.0262 Uiso 1 4 calc R . .
H11 H 0.40498 0.43851 0.63846 0.0264 Uiso 1 4 calc R . .
H12 H 0.40138 0.33323 0.51341 0.0220 Uiso 1 4 calc R . .
H14 H 0.25019 0.35107 0.29764 0.0264 Uiso 1 4 calc R . .
H15 H 0.39733 0.43603 0.22739 0.0296 Uiso 1 4 calc R . .
H16 H 0.58148 0.3655 0.25044 0.0281 Uiso 1 4 calc R . .
H17 H 0.61817 0.20518 0.34158 0.0378 Uiso 1 4 calc R . .
H18 H 0.47166 0.11942 0.41262 0.0320 Uiso 1 4 calc R . .
H21 H 0.32288 -0.19054 0.50421 0.0196 Uiso 1 4 calc R . .
H22A H 0.32362 -0.27222 0.33676 0.0226 Uiso 1 4 calc R . .
H22B H 0.43366 -0.24864 0.397 0.0226 Uiso 1 4 calc R . .
H23A H 0.39316 -0.45874 0.39117 0.0278 Uiso 1 4 calc R . .
H23B H 0.38124 -0.40958 0.48308 0.0278 Uiso 1 4 calc R . .
H25A H 0.20514 -0.38529 0.53489 0.0313 Uiso 1 4 calc R . .
H25B H 0.09224 -0.41046 0.47821 0.0313 Uiso 1 4 calc R . .
H26A H 0.12545 -0.19858 0.49505 0.0248 Uiso 1 4 calc R . .
H26B H 0.12292 -0.23673 0.39981 0.0248 Uiso 1 4 calc R . .
H27A H 0.35478 -0.00252 0.58167 0.0318 Uiso 1 4 calc R . .
H27B H 0.22874 -0.05575 0.57909 0.0318 Uiso 1 4 calc R . .
H27C H 0.24968 0.08687 0.59123 0.0318 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
P1 C1 1.8153(16) yes . .
P1 C7 1.8027(15) yes . .
P1 C13 1.8102(16) yes . .
P1 C19 1.7292(16) yes . .
O20 C20 1.2669(18) yes . .
O24 C23 1.427(2) yes . .
O24 C25 1.422(2) yes . .
C1 C2 1.388(2) yes . .
C1 C6 1.394(2) yes . .
C2 C3 1.391(2) yes . .
C3 C4 1.380(3) yes . .
C4 C5 1.376(3) yes . .
C5 C6 1.385(2) yes . .
C7 C8 1.393(2) yes . .
C7 C12 1.382(2) yes . .
C8 C9 1.381(2) yes . .
C9 C10 1.382(2) yes . .
C10 C11 1.378(2) yes . .
C11 C12 1.392(2) yes . .
C13 C14 1.386(2) yes . .
C13 C18 1.382(2) yes . .
C14 C15 1.388(2) yes . .
C15 C16 1.373(2) yes . .
C16 C17 1.377(2) yes . .
C17 C18 1.392(3) yes . .
C19 C20 1.396(2) yes . .
C19 C27 1.518(2) yes . .
C20 C21 1.525(2) yes . .
C21 C22 1.518(2) yes . .
C21 C26 1.534(2) yes . .
C22 C23 1.513(2) yes . .
C25 C26 1.514(2) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C21 H21 1.000 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C25 H25A 0.990 no . .
C25 H25B 0.990 no . .
C26 H26A 0.990 no . .
C26 H26B 0.990 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 P1 C7 105.29(7) yes . . .
C1 P1 C13 107.62(7) yes . . .
C1 P1 C19 115.92(7) yes . . .
C7 P1 C13 106.18(7) yes . . .
C7 P1 C19 105.76(7) yes . . .
C13 P1 C19 115.16(7) yes . . .
C23 O24 C25 110.08(12) yes . . .
P1 C1 C2 120.64(12) yes . . .
P1 C1 C6 119.56(12) yes . . .
C2 C1 C6 119.79(14) yes . . .
C1 C2 C3 119.51(15) yes . . .
C2 C3 C4 120.41(16) yes . . .
C3 C4 C5 120.13(15) yes . . .
C4 C5 C6 120.18(17) yes . . .
C1 C6 C5 119.96(15) yes . . .
P1 C7 C8 119.06(11) yes . . .
P1 C7 C12 121.22(12) yes . . .
C8 C7 C12 119.08(14) yes . . .
C7 C8 C9 120.35(15) yes . . .
C8 C9 C10 120.46(15) yes . . .
C9 C10 C11 119.45(14) yes . . .
C10 C11 C12 120.46(15) yes . . .
C7 C12 C11 120.18(15) yes . . .
P1 C13 C14 121.82(12) yes . . .
P1 C13 C18 118.92(12) yes . . .
C14 C13 C18 119.04(15) yes . . .
C13 C14 C15 120.24(16) yes . . .
C14 C15 C16 120.60(15) yes . . .
C15 C16 C17 119.42(16) yes . . .
C16 C17 C18 120.40(16) yes . . .
C13 C18 C17 120.26(16) yes . . .
P1 C19 C20 115.82(11) yes . . .
P1 C19 C27 120.73(12) yes . . .
C20 C19 C27 123.44(14) yes . . .
O20 C20 C19 123.02(14) yes . . .
O20 C20 C21 118.29(13) yes . . .
C19 C20 C21 118.56(13) yes . . .
C20 C21 C22 113.53(13) yes . . .
C20 C21 C26 108.69(12) yes . . .
C22 C21 C26 109.72(12) yes . . .
C21 C22 C23 110.01(13) yes . . .
O24 C23 C22 110.87(13) yes . . .
O24 C25 C26 111.45(14) yes . . .
C21 C26 C25 111.04(13) yes . . .
C1 C2 H2 120.254 no . . .
C3 C2 H2 120.238 no . . .
C2 C3 H3 119.801 no . . .
C4 C3 H3 119.791 no . . .
C3 C4 H4 119.934 no . . .
C5 C4 H4 119.931 no . . .
C4 C5 H5 119.911 no . . .
C6 C5 H5 119.908 no . . .
C1 C6 H6 120.024 no . . .
C5 C6 H6 120.013 no . . .
C7 C8 H8 119.824 no . . .
C9 C8 H8 119.826 no . . .
C8 C9 H9 119.764 no . . .
C10 C9 H9 119.772 no . . .
C9 C10 H10 120.273 no . . .
C11 C10 H10 120.281 no . . .
C10 C11 H11 119.764 no . . .
C12 C11 H11 119.779 no . . .
C7 C12 H12 119.908 no . . .
C11 C12 H12 119.909 no . . .
C13 C14 H14 119.887 no . . .
C15 C14 H14 119.873 no . . .
C14 C15 H15 119.703 no . . .
C16 C15 H15 119.698 no . . .
C15 C16 H16 120.290 no . . .
C17 C16 H16 120.290 no . . .
C16 C17 H17 119.791 no . . .
C18 C17 H17 119.805 no . . .
C13 C18 H18 119.876 no . . .
C17 C18 H18 119.864 no . . .
C20 C21 H21 108.253 no . . .
C22 C21 H21 108.257 no . . .
C26 C21 H21 108.260 no . . .
C21 C22 H22A 109.659 no . . .
C21 C22 H22B 109.662 no . . .
C23 C22 H22A 109.658 no . . .
C23 C22 H22B 109.654 no . . .
H22A C22 H22B 108.173 no . . .
O24 C23 H23A 109.468 no . . .
O24 C23 H23B 109.465 no . . .
C22 C23 H23A 109.463 no . . .
C22 C23 H23B 109.467 no . . .
H23A C23 H23B 108.058 no . . .
O24 C25 H25A 109.337 no . . .
O24 C25 H25B 109.341 no . . .
C26 C25 H25A 109.332 no . . .
C26 C25 H25B 109.339 no . . .
H25A C25 H25B 107.977 no . . .
C21 C26 H26A 109.425 no . . .
C21 C26 H26B 109.434 no . . .
C25 C26 H26A 109.431 no . . .
C25 C26 H26B 109.428 no . . .
H26A C26 H26B 108.024 no . . .
C19 C27 H27A 109.474 no . . .
C19 C27 H27B 109.470 no . . .
C19 C27 H27C 109.464 no . . .
H27A C27 H27B 109.475 no . . .
H27A C27 H27C 109.477 no . . .
H27B C27 H27C 109.466 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 P1 C7 C8 44.41(12) no . . . .
C1 P1 C7 C12 -144.83(10) no . . . .
C7 P1 C1 C2 -136.83(10) no . . . .
C7 P1 C1 C6 42.28(12) no . . . .
C1 P1 C13 C14 29.92(13) no . . . .
C1 P1 C13 C18 -155.63(10) no . . . .
C13 P1 C1 C2 110.22(11) no . . . .
C13 P1 C1 C6 -70.67(12) no . . . .
C1 P1 C19 C20 66.85(12) no . . . .
C1 P1 C19 C27 -113.10(11) no . . . .
C19 P1 C1 C2 -20.35(14) no . . . .
C19 P1 C1 C6 158.76(10) no . . . .
C7 P1 C13 C14 -82.44(12) no . . . .
C7 P1 C13 C18 92.01(11) no . . . .
C13 P1 C7 C8 158.37(10) no . . . .
C13 P1 C7 C12 -30.87(12) no . . . .
C7 P1 C19 C20 -176.93(10) no . . . .
C7 P1 C19 C27 3.12(13) no . . . .
C19 P1 C7 C8 -78.82(11) no . . . .
C19 P1 C7 C12 91.94(11) no . . . .
C13 P1 C19 C20 -60.03(12) no . . . .
C13 P1 C19 C27 120.02(10) no . . . .
C19 P1 C13 C14 160.90(10) no . . . .
C19 P1 C13 C18 -24.65(13) no . . . .
C23 O24 C25 C26 61.90(15) no . . . .
C25 O24 C23 C22 -64.00(15) no . . . .
P1 C1 C2 C3 -179.89(9) no . . . .
P1 C1 C6 C5 179.73(10) no . . . .
C2 C1 C6 C5 -1.2(2) no . . . .
C6 C1 C2 C3 1.0(2) no . . . .
C1 C2 C3 C4 -0.2(2) no . . . .
C2 C3 C4 C5 -0.4(2) no . . . .
C3 C4 C5 C6 0.3(2) no . . . .
C4 C5 C6 C1 0.5(2) no . . . .
P1 C7 C8 C9 169.64(10) no . . . .
P1 C7 C12 C11 -169.35(9) no . . . .
C8 C7 C12 C11 1.4(2) no . . . .
C12 C7 C8 C9 -1.3(2) no . . . .
C7 C8 C9 C10 0.3(2) no . . . .
C8 C9 C10 C11 0.7(2) no . . . .
C9 C10 C11 C12 -0.6(2) no . . . .
C10 C11 C12 C7 -0.5(2) no . . . .
P1 C13 C14 C15 172.37(9) no . . . .
P1 C13 C18 C17 -172.60(10) no . . . .
C14 C13 C18 C17 2.0(2) no . . . .
C18 C13 C14 C15 -2.1(2) no . . . .
C13 C14 C15 C16 0.5(2) no . . . .
C14 C15 C16 C17 1.1(2) no . . . .
C15 C16 C17 C18 -1.1(2) no . . . .
C16 C17 C18 C13 -0.4(3) no . . . .
P1 C19 C20 O20 2.38(19) no . . . .
P1 C19 C20 C21 -173.41(8) no . . . .
C27 C19 C20 O20 -177.67(13) no . . . .
C27 C19 C20 C21 6.5(2) no . . . .
O20 C20 C21 C22 34.15(17) no . . . .
O20 C20 C21 C26 -88.24(15) no . . . .
C19 C20 C21 C22 -149.85(12) no . . . .
C19 C20 C21 C26 87.75(15) no . . . .
C20 C21 C22 C23 -173.54(10) no . . . .
C20 C21 C26 C25 174.75(11) no . . . .
C22 C21 C26 C25 50.07(15) no . . . .
C26 C21 C22 C23 -51.71(14) no . . . .
C21 C22 C23 O24 59.25(15) no . . . .
O24 C25 C26 C21 -55.33(16) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
P1 O20 2.8827(13) no . .
O20 C1 3.377(2) no . .
O20 C2 3.125(2) no . .
O20 C13 3.197(2) no . .
O20 C18 3.404(2) no . .
O20 C22 2.841(2) no . .
O20 C26 3.178(2) no . .
O24 C21 2.886(2) no . .
C1 C4 2.773(2) no . .
C1 C8 3.202(2) no . .
C1 C14 3.225(2) no . .
C1 C20 3.526(2) no . .
C2 C5 2.775(3) no . .
C2 C19 3.333(2) no . .
C2 C20 3.405(2) no . .
C3 C6 2.766(2) no . .
C6 C7 3.201(2) no . .
C6 C8 3.335(2) no . .
C6 C13 3.517(2) no . .
C6 C14 3.320(3) no . .
C7 C10 2.785(2) no . .
C7 C27 3.026(2) no . .
C8 C11 2.759(2) no . .
C8 C19 3.487(2) no . .
C8 C27 3.360(3) no . .
C9 C12 2.763(2) no . .
C12 C13 3.168(2) no . .
C12 C18 3.572(2) no . .
C13 C16 2.785(2) no . .
C13 C20 3.444(2) no . .
C14 C17 2.756(3) no . .
C15 C18 2.756(2) no . .
C18 C19 3.286(2) no . .
C18 C20 3.552(2) no . .
C19 C26 3.267(2) no . .
C21 C27 2.966(2) no . .
C22 C25 2.855(2) no . .
C23 C26 2.843(2) no . .
C26 C27 3.569(2) no . .
O20 C10 3.2409(19) no . 4_554
O20 C16 3.463(2) no . 2_645
O24 C6 3.492(2) no . 1_545
O24 C7 3.390(2) no . 1_545
O24 C12 3.279(2) no . 1_545
O24 C14 3.379(2) no . 1_545
C6 O24 3.492(2) no . 1_565
C7 O24 3.390(2) no . 1_565
C10 O20 3.2409(19) no . 4_555
C10 C14 3.504(2) no . 4_555
C12 O24 3.279(2) no . 1_565
C12 C23 3.450(2) no . 1_565
C14 O24 3.379(2) no . 1_565
C14 C10 3.504(2) no . 4_554
C14 C23 3.568(2) no . 1_565
C16 O20 3.463(2) no . 2_655
C16 C22 3.458(2) no . 2_655
C22 C16 3.458(2) no . 2_645
C23 C12 3.450(2) no . 1_545
C23 C14 3.568(2) no . 1_545
P1 H2 2.8886 no . .
P1 H6 2.8660 no . .
P1 H8 2.8497 no . .
P1 H12 2.8889 no . .
P1 H14 2.9068 no . .
P1 H18 2.8380 no . .
P1 H27A 3.3694 no . .
P1 H27B 3.5132 no . .
P1 H27C 2.7960 no . .
O20 H2 2.4841 no . .
O20 H18 3.1936 no . .
O20 H21 3.1627 no . .
O20 H22A 2.5544 no . .
O20 H22B 3.0590 no . .
O20 H26A 3.5721 no . .
O20 H26B 2.9341 no . .
O24 H21 3.2666 no . .
O24 H22A 2.6464 no . .
O24 H22B 3.2680 no . .
O24 H26A 3.2674 no . .
O24 H26B 2.6809 no . .
C1 H3 3.2580 no . .
C1 H5 3.2635 no . .
C1 H8 2.8113 no . .
C1 H14 2.7984 no . .
C2 H4 3.2611 no . .
C2 H6 3.2642 no . .
C3 H5 3.2458 no . .
C4 H2 3.2615 no . .
C4 H6 3.2501 no . .
C5 H3 3.2444 no . .
C5 H14 3.5357 no . .
C6 H2 3.2664 no . .
C6 H4 3.2509 no . .
C6 H8 2.9925 no . .
C6 H14 2.5826 no . .
C7 H6 2.8548 no . .
C7 H9 3.2624 no . .
C7 H11 3.2595 no . .
C7 H27A 3.5078 no . .
C7 H27C 2.4220 no . .
C8 H6 3.0867 no . .
C8 H10 3.2557 no . .
C8 H12 3.2528 no . .
C8 H27C 2.5391 no . .
C9 H11 3.2415 no . .
C9 H27C 3.2008 no . .
C10 H8 3.2531 no . .
C10 H12 3.2590 no . .
C11 H9 3.2409 no . .
C12 H8 3.2507 no . .
C12 H10 3.2632 no . .
C12 H27C 3.0330 no . .
C13 H6 3.3761 no . .
C13 H12 2.7302 no . .
C13 H15 3.2600 no . .
C13 H17 3.2596 no . .
C14 H6 3.0541 no . .
C14 H12 3.4152 no . .
C14 H16 3.2567 no . .
C14 H18 3.2451 no . .
C15 H17 3.2324 no . .
C16 H14 3.2519 no . .
C16 H18 3.2573 no . .
C17 H15 3.2325 no . .
C18 H12 2.8779 no . .
C18 H14 3.2444 no . .
C18 H16 3.2619 no . .
C19 H2 2.9231 no . .
C19 H8 3.4880 no . .
C19 H18 2.8447 no . .
C19 H21 2.5800 no . .
C19 H26A 3.0567 no . .
C19 H26B 3.5551 no . .
C20 H2 2.7092 no . .
C20 H18 3.0760 no . .
C20 H22A 2.7019 no . .
C20 H22B 2.7938 no . .
C20 H26A 2.7055 no . .
C20 H26B 2.6261 no . .
C20 H27A 2.8945 no . .
C20 H27B 2.7566 no . .
C20 H27C 3.3384 no . .
C21 H23A 3.3394 no . .
C21 H23B 2.6875 no . .
C21 H25A 2.7464 no . .
C21 H25B 3.3638 no . .
C21 H27A 3.1030 no . .
C21 H27B 2.7340 no . .
C22 H25A 3.1917 no . .
C22 H26A 3.3455 no . .
C22 H26B 2.7715 no . .
C23 H21 2.7121 no . .
C23 H25A 2.5301 no . .
C23 H25B 3.1921 no . .
C23 H26B 3.2546 no . .
C25 H21 2.7575 no . .
C25 H22A 3.2273 no . .
C25 H23A 3.1910 no . .
C25 H23B 2.5169 no . .
C26 H2 3.4450 no . .
C26 H22A 2.7567 no . .
C26 H22B 3.3517 no . .
C26 H23B 3.1399 no . .
C26 H27B 2.9805 no . .
C27 H8 3.4856 no . .
C27 H21 2.5220 no . .
C27 H26A 3.1015 no . .
H2 H3 2.3412 no . .
H2 H26A 3.3247 no . .
H2 H26B 2.9172 no . .
H3 H4 2.3261 no . .
H4 H5 2.3241 no . .
H5 H6 2.3339 no . .
H6 H8 2.9931 no . .
H6 H14 2.3285 no . .
H8 H9 2.3251 no . .
H8 H27C 2.7875 no . .
H9 H10 2.3322 no . .
H10 H11 2.3288 no . .
H11 H12 2.3375 no . .
H12 H18 3.0123 no . .
H12 H27C 3.5273 no . .
H14 H15 2.3322 no . .
H15 H16 2.3224 no . .
H16 H17 2.3286 no . .
H17 H18 2.3368 no . .
H18 H27A 3.4207 no . .
H21 H22A 2.8660 no . .
H21 H22B 2.3296 no . .
H21 H23B 2.5375 no . .
H21 H25A 2.6206 no . .
H21 H26A 2.3331 no . .
H21 H26B 2.8746 no . .
H21 H27A 2.4407 no . .
H21 H27B 2.2541 no . .
H21 H27C 3.4960 no . .
H22A H23A 2.3646 no . .
H22A H23B 2.8662 no . .
H22A H26B 2.6687 no . .
H22B H23A 2.3633 no . .
H22B H23B 2.3626 no . .
H23A H25A 3.4145 no . .
H23B H25A 2.3073 no . .
H23B H25B 3.4149 no . .
H25A H26A 2.3373 no . .
H25A H26B 2.8618 no . .
H25B H26A 2.3790 no . .
H25B H26B 2.3383 no . .
H26A H27B 2.3741 no . .
O20 H4 3.0172 no . 2_545
O20 H5 3.2856 no . 2_545
O20 H10 2.2951 no . 4_554
O20 H16 2.5164 no . 2_645
O24 H3 3.5737 no . 2_545
O24 H6 2.5502 no . 1_545
O24 H12 3.4012 no . 1_545
O24 H14 3.0306 no . 1_545
C1 H9 3.4206 no . 4_554
C1 H10 3.5056 no . 4_554
C1 H26A 3.5406 no . 3_556
C2 H5 3.2951 no . 2_545
C2 H9 3.0372 no . 4_554
C2 H10 3.3079 no . 4_554
C2 H26A 3.5616 no . 3_556
C2 H27B 3.5239 no . 3_556
C3 H5 3.3788 no . 2_545
C3 H9 2.8914 no . 4_554
C3 H26A 3.5624 no . 3_556
C3 H27B 2.9044 no . 3_556
C4 H9 3.1644 no . 4_554
C4 H17 3.4398 no . 1_455
C4 H22A 3.2011 no . 2_555
C4 H26A 3.5442 no . 3_556
C4 H26B 3.0895 no . 2_555
C4 H27B 3.2626 no . 3_556
C5 H2 3.4724 no . 2_555
C5 H3 3.4404 no . 2_555
C5 H9 3.5427 no . 4_554
C5 H10 3.4766 no . 3_566
C5 H25A 3.1927 no . 3_556
C5 H25B 3.5008 no . 3_556
C5 H26A 3.5117 no . 3_556
C6 H3 3.5240 no . 2_555
C6 H25B 3.4285 no . 3_556
C6 H26A 3.5039 no . 3_556
C8 H25B 3.1387 no . 3_556
C8 H26A 3.3695 no . 3_556
C8 H26B 3.2756 no . 3_556
C9 H5 3.0198 no . 3_566
C9 H14 3.5931 no . 4_555
C9 H25A 3.4688 no . 1_565
C9 H25B 3.3324 no . 3_556
C9 H26B 3.3998 no . 3_556
C10 H5 2.9491 no . 3_566
C10 H14 3.5425 no . 4_555
C10 H16 3.5252 no . 3_666
C10 H25A 3.1468 no . 1_565
C11 H16 3.4579 no . 3_666
C11 H22B 3.1912 no . 3_656
C11 H23A 3.2657 no . 3_656
C11 H23B 3.1176 no . 1_565
C11 H25A 3.1195 no . 1_565
C12 H22B 2.9943 no . 3_656
C12 H23A 3.4620 no . 1_565
C12 H23A 3.5832 no . 3_656
C12 H23B 3.0370 no . 1_565
C12 H23B 3.5003 no . 3_656
C12 H25A 3.4400 no . 1_565
C13 H10 3.2693 no . 4_554
C13 H23A 3.5065 no . 1_565
C14 H10 3.4171 no . 4_554
C14 H23A 2.8648 no . 1_565
C15 H11 3.3227 no . 3_666
C15 H22B 3.5488 no . 2_655
C15 H23A 2.7841 no . 1_565
C15 H27A 3.3503 no . 4_554
C15 H27C 3.3637 no . 4_554
C16 H11 2.9889 no . 3_666
C16 H22A 2.9208 no . 2_655
C16 H22B 3.0574 no . 2_655
C16 H23A 3.3752 no . 1_565
C17 H4 3.5929 no . 1_655
C17 H15 3.5243 no . 2_645
C17 H21 3.0430 no . 3_656
C17 H22A 3.2562 no . 2_655
C17 H27A 3.1257 no . 3_656
C17 H27B 3.5759 no . 3_656
C18 H21 3.1725 no . 3_656
C18 H27A 3.0553 no . 3_656
C20 H10 3.5022 no . 4_554
C20 H16 3.3504 no . 2_645
C21 H17 3.5511 no . 3_656
C22 H4 3.1829 no . 2_545
C22 H11 3.4366 no . 3_656
C22 H12 3.2405 no . 3_656
C22 H16 2.9657 no . 2_645
C23 H11 3.1794 no . 3_656
C23 H12 3.2559 no . 1_545
C23 H12 3.1699 no . 3_656
C23 H14 3.5475 no . 1_545
C25 H6 3.1892 no . 1_545
C25 H8 3.2452 no . 3_556
C26 H4 3.4802 no . 2_545
C26 H8 2.8451 no . 3_556
C26 H9 3.5677 no . 3_556
C27 H3 3.3747 no . 3_556
C27 H15 2.9978 no . 4_555
C27 H17 3.0817 no . 3_656
C27 H18 3.3304 no . 3_656
H2 C5 3.4724 no . 2_545
H2 H5 2.9107 no . 2_545
H2 H9 3.4133 no . 4_554
H2 H10 3.1631 no . 4_554
H3 O24 3.5737 no . 2_555
H3 C5 3.4404 no . 2_545
H3 C6 3.5240 no . 2_545
H3 C27 3.3747 no . 3_556
H3 H5 3.0615 no . 2_545
H3 H6 3.2244 no . 2_545
H3 H9 3.1892 no . 4_554
H3 H14 2.9658 no . 2_545
H3 H27B 2.7785 no . 3_556
H3 H27C 3.1147 no . 3_556
H4 O20 3.0172 no . 2_555
H4 C17 3.5929 no . 1_455
H4 C22 3.1829 no . 2_555
H4 C26 3.4802 no . 2_555
H4 H9 3.5952 no . 4_554
H4 H16 3.1882 no . 1_455
H4 H17 2.8651 no . 1_455
H4 H22A 2.2794 no . 2_555
H4 H26B 2.7152 no . 2_555
H4 H27B 3.3884 no . 3_556
H5 O20 3.2856 no . 2_555
H5 C2 3.2951 no . 2_555
H5 C3 3.3788 no . 2_555
H5 C9 3.0198 no . 3_566
H5 C10 2.9491 no . 3_566
H5 H2 2.9107 no . 2_555
H5 H3 3.0615 no . 2_555
H5 H9 2.7340 no . 3_566
H5 H10 2.6137 no . 3_566
H5 H25A 3.0345 no . 3_556
H5 H25B 3.4518 no . 3_556
H6 O24 2.5502 no . 1_565
H6 C25 3.1892 no . 1_565
H6 H3 3.2244 no . 2_555
H6 H25B 2.8039 no . 1_565
H6 H25B 3.3210 no . 3_556
H8 C25 3.2452 no . 3_556
H8 C26 2.8451 no . 3_556
H8 H25B 2.6960 no . 3_556
H8 H26A 2.4499 no . 3_556
H8 H26B 2.5772 no . 3_556
H9 C1 3.4206 no . 4_555
H9 C2 3.0372 no . 4_555
H9 C3 2.8914 no . 4_555
H9 C4 3.1644 no . 4_555
H9 C5 3.5427 no . 4_555
H9 C26 3.5677 no . 3_556
H9 H2 3.4133 no . 4_555
H9 H3 3.1892 no . 4_555
H9 H4 3.5952 no . 4_555
H9 H5 2.7340 no . 3_566
H9 H25B 3.0646 no . 3_556
H9 H26B 2.8343 no . 3_556
H10 O20 2.2951 no . 4_555
H10 C1 3.5056 no . 4_555
H10 C2 3.3079 no . 4_555
H10 C5 3.4766 no . 3_566
H10 C13 3.2693 no . 4_555
H10 C14 3.4171 no . 4_555
H10 C20 3.5022 no . 4_555
H10 H2 3.1631 no . 4_555
H10 H5 2.6137 no . 3_566
H10 H14 3.5314 no . 4_555
H10 H16 2.9592 no . 3_666
H10 H25A 3.4741 no . 1_565
H11 C15 3.3227 no . 3_666
H11 C16 2.9889 no . 3_666
H11 C22 3.4366 no . 3_656
H11 C23 3.1794 no . 3_656
H11 H15 3.3961 no . 3_666
H11 H16 2.8121 no . 3_666
H11 H22B 2.9111 no . 3_656
H11 H23A 2.4733 no . 3_656
H11 H23B 3.0278 no . 1_565
H11 H23B 3.3133 no . 3_656
H11 H25A 3.4235 no . 1_565
H12 O24 3.4012 no . 1_565
H12 C22 3.2405 no . 3_656
H12 C23 3.2559 no . 1_565
H12 C23 3.1699 no . 3_656
H12 H22B 2.5422 no . 3_656
H12 H23A 3.0296 no . 1_565
H12 H23A 3.1275 no . 3_656
H12 H23B 2.8820 no . 1_565
H12 H23B 2.7028 no . 3_656
H14 O24 3.0306 no . 1_565
H14 C9 3.5931 no . 4_554
H14 C10 3.5425 no . 4_554
H14 C23 3.5475 no . 1_565
H14 H3 2.9658 no . 2_555
H14 H10 3.5314 no . 4_554
H14 H23A 3.0423 no . 1_565
H14 H27C 3.4223 no . 4_554
H15 C17 3.5243 no . 2_655
H15 C27 2.9978 no . 4_554
H15 H11 3.3961 no . 3_666
H15 H17 3.1699 no . 2_655
H15 H18 3.4735 no . 2_655
H15 H22B 3.5619 no . 2_655
H15 H23A 2.9055 no . 1_565
H15 H27A 2.5012 no . 4_554
H15 H27B 3.3107 no . 4_554
H15 H27C 2.7492 no . 4_554
H16 O20 2.5164 no . 2_655
H16 C10 3.5252 no . 3_666
H16 C11 3.4579 no . 3_666
H16 C20 3.3504 no . 2_655
H16 C22 2.9657 no . 2_655
H16 H4 3.1882 no . 1_655
H16 H10 2.9592 no . 3_666
H16 H11 2.8121 no . 3_666
H16 H22A 2.3984 no . 2_655
H16 H22B 2.7019 no . 2_655
H17 C4 3.4398 no . 1_655
H17 C21 3.5511 no . 3_656
H17 C27 3.0817 no . 3_656
H17 H4 2.8651 no . 1_655
H17 H15 3.1699 no . 2_645
H17 H21 2.5664 no . 3_656
H17 H22A 3.0274 no . 2_655
H17 H25A 3.4411 no . 3_656
H17 H27A 2.5672 no . 3_656
H17 H27B 2.7159 no . 3_656
H18 C27 3.3304 no . 3_656
H18 H15 3.4735 no . 2_645
H18 H21 2.8219 no . 3_656
H18 H22B 3.5275 no . 3_656
H18 H27A 2.4204 no . 3_656
H21 C17 3.0430 no . 3_656
H21 C18 3.1725 no . 3_656
H21 H17 2.5664 no . 3_656
H21 H18 2.8219 no . 3_656
H22A C4 3.2011 no . 2_545
H22A C16 2.9208 no . 2_645
H22A C17 3.2562 no . 2_645
H22A H4 2.2794 no . 2_545
H22A H16 2.3984 no . 2_645
H22A H17 3.0274 no . 2_645
H22B C11 3.1912 no . 3_656
H22B C12 2.9943 no . 3_656
H22B C15 3.5488 no . 2_645
H22B C16 3.0574 no . 2_645
H22B H11 2.9111 no . 3_656
H22B H12 2.5422 no . 3_656
H22B H15 3.5619 no . 2_645
H22B H16 2.7019 no . 2_645
H22B H18 3.5275 no . 3_656
H23A C11 3.2657 no . 3_656
H23A C12 3.4620 no . 1_545
H23A C12 3.5832 no . 3_656
H23A C13 3.5065 no . 1_545
H23A C14 2.8648 no . 1_545
H23A C15 2.7841 no . 1_545
H23A C16 3.3752 no . 1_545
H23A H11 2.4733 no . 3_656
H23A H12 3.0296 no . 1_545
H23A H12 3.1275 no . 3_656
H23A H14 3.0423 no . 1_545
H23A H15 2.9055 no . 1_545
H23A H23B 3.5725 no . 3_646
H23B C11 3.1176 no . 1_545
H23B C12 3.0370 no . 1_545
H23B C12 3.5003 no . 3_656
H23B H11 3.0278 no . 1_545
H23B H11 3.3133 no . 3_656
H23B H12 2.8820 no . 1_545
H23B H12 2.7028 no . 3_656
H23B H23A 3.5725 no . 3_646
H23B H23B 3.4614 no . 3_646
H25A C5 3.1927 no . 3_556
H25A C9 3.4688 no . 1_545
H25A C10 3.1468 no . 1_545
H25A C11 3.1195 no . 1_545
H25A C12 3.4400 no . 1_545
H25A H5 3.0345 no . 3_556
H25A H10 3.4741 no . 1_545
H25A H11 3.4235 no . 1_545
H25A H17 3.4411 no . 3_656
H25B C5 3.5008 no . 3_556
H25B C6 3.4285 no . 3_556
H25B C8 3.1387 no . 3_556
H25B C9 3.3324 no . 3_556
H25B H5 3.4518 no . 3_556
H25B H6 2.8039 no . 1_545
H25B H6 3.3210 no . 3_556
H25B H8 2.6960 no . 3_556
H25B H9 3.0646 no . 3_556
H25B H25B 3.0548 no . 3_546
H26A C1 3.5406 no . 3_556
H26A C2 3.5616 no . 3_556
H26A C3 3.5624 no . 3_556
H26A C4 3.5442 no . 3_556
H26A C5 3.5117 no . 3_556
H26A C6 3.5039 no . 3_556
H26A C8 3.3695 no . 3_556
H26A H8 2.4499 no . 3_556
H26B C4 3.0895 no . 2_545
H26B C8 3.2756 no . 3_556
H26B C9 3.3998 no . 3_556
H26B H4 2.7152 no . 2_545
H26B H8 2.5772 no . 3_556
H26B H9 2.8343 no . 3_556
H27A C15 3.3503 no . 4_555
H27A C17 3.1257 no . 3_656
H27A C18 3.0553 no . 3_656
H27A H15 2.5012 no . 4_555
H27A H17 2.5672 no . 3_656
H27A H18 2.4204 no . 3_656
H27B C2 3.5239 no . 3_556
H27B C3 2.9044 no . 3_556
H27B C4 3.2626 no . 3_556
H27B C17 3.5759 no . 3_656
H27B H3 2.7785 no . 3_556
H27B H4 3.3884 no . 3_556
H27B H15 3.3107 no . 4_555
H27B H17 2.7159 no . 3_656
H27C C15 3.3637 no . 4_555
H27C H3 3.1147 no . 3_556
H27C H14 3.4223 no . 4_555
H27C H15 2.7492 no . 4_555

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

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



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_17
_database_code_depnum_ccdc_archive 'CCDC 1435299'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;
_audit_creation_date             2014-08-18
_audit_creation_method           'by CrystalStructure 4.1'


_chemical_formula_sum            'C28 H29 O5 P'
_chemical_formula_moiety         'C28 H29 O5 P'
_chemical_formula_weight         476.51
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_Int_Tables_number      1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.345(4)
_cell_length_b                   10.512(3)
_cell_length_c                   14.341(4)
_cell_angle_alpha                98.497(2)
_cell_angle_beta                 106.816(11)
_cell_angle_gamma                110.513(8)
_cell_volume                     1213.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1700
_cell_measurement_theta_min      24.60
_cell_measurement_theta_max      74.90
_cell_measurement_temperature    125
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504.00
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_T_max  0.822

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

_diffrn_ambient_temperature      125
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            13591
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_theta_min         3.352
_diffrn_reflns_theta_max         68.784
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.695
_diffrn_reflns_point_group_measured_fraction_full 0.700
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6259
_reflns_number_gt                5802
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1371
_refine_ls_wR_factor_gt          0.1352
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6259
_refine_ls_number_parameters     619
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0793P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.Parsons value.
 Parsons value  -0.00(3) determined using 1452 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
                   
;
_refine_ls_abs_structure_Flack   -0.01(2)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.2955 0.4335
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.60467(11) 0.30020(9) 0.53053(7) 0.0285(3) Uani 1 1 d . . .
P41 P 0.73135(12) 0.72206(9) 0.10281(7) 0.0282(2) Uani 1 1 d . . .
O20 O 1.0235(4) 0.2731(3) 0.5690(3) 0.0413(8) Uani 1 1 d . . .
O21 O 0.7988(4) 0.1406(3) 0.5951(3) 0.0400(8) Uani 1 1 d . . .
O24 O 0.8497(4) 0.5917(3) 0.5932(3) 0.0393(7) Uani 1 1 d . . .
O26 O 1.1625(4) 0.6998(3) 0.7269(2) 0.0374(7) Uani 1 1 d . . .
O28 O 1.3281(5) 0.7241(4) 0.6383(3) 0.0502(9) Uani 1 1 d . . .
O60 O 0.2999(4) 0.7402(4) 0.0599(3) 0.0441(8) Uani 1 1 d . . .
O61 O 0.5455(4) 0.9003(3) 0.0768(3) 0.0412(8) Uani 1 1 d . . .
O64 O 0.4902(4) 0.4376(3) 0.0452(2) 0.0355(7) Uani 1 1 d . . .
O66 O 0.1798(4) 0.3188(4) 0.0357(3) 0.0450(8) Uani 1 1 d . . .
O68 O 0.1144(5) 0.3171(4) -0.1309(2) 0.0446(8) Uani 1 1 d . . .
C1 C 0.5223(6) 0.3980(5) 0.4517(3) 0.0308(9) Uani 1 1 d . . .
C2 C 0.4872(6) 0.5069(5) 0.4906(3) 0.0351(10) Uani 1 1 d . . .
C3 C 0.4231(6) 0.5766(5) 0.4262(4) 0.0394(11) Uani 1 1 d . . .
C4 C 0.3979(7) 0.5405(5) 0.3243(4) 0.0421(11) Uani 1 1 d . . .
C5 C 0.4358(6) 0.4333(5) 0.2858(4) 0.0397(11) Uani 1 1 d . . .
C6 C 0.4969(6) 0.3616(5) 0.3488(3) 0.0359(10) Uani 1 1 d . . .
C7 C 0.4950(6) 0.1198(5) 0.4494(3) 0.0349(10) Uani 1 1 d . . .
C8 C 0.3416(7) 0.0362(5) 0.4451(4) 0.0422(11) Uani 1 1 d . . .
C9 C 0.2507(7) -0.0960(5) 0.3755(5) 0.0522(14) Uani 1 1 d . . .
C10 C 0.3129(8) -0.1423(6) 0.3079(4) 0.0531(14) Uani 1 1 d . . .
C11 C 0.4659(8) -0.0610(6) 0.3119(4) 0.0510(13) Uani 1 1 d . . .
C12 C 0.5576(7) 0.0707(5) 0.3814(4) 0.0410(11) Uani 1 1 d . . .
C13 C 0.5479(6) 0.3120(5) 0.6404(3) 0.0313(9) Uani 1 1 d . . .
C14 C 0.6652(7) 0.3305(5) 0.7336(3) 0.0354(10) Uani 1 1 d . . .
C15 C 0.6273(7) 0.3389(5) 0.8198(3) 0.0393(11) Uani 1 1 d . . .
C16 C 0.4742(7) 0.3293(5) 0.8156(4) 0.0380(11) Uani 1 1 d . . .
C17 C 0.3553(7) 0.3095(5) 0.7229(4) 0.0373(10) Uani 1 1 d . . .
C18 C 0.3932(6) 0.3022(5) 0.6358(3) 0.0331(10) Uani 1 1 d . . .
C19 C 0.8175(6) 0.3567(5) 0.5654(3) 0.0337(10) Uani 1 1 d . . .
C20 C 0.8925(6) 0.2578(5) 0.5750(3) 0.0330(10) Uani 1 1 d . . .
C22 C 0.8528(8) 0.0283(6) 0.5941(5) 0.0552(14) Uani 1 1 d . . .
C23 C 0.7300(10) -0.0916(7) 0.6096(6) 0.0729(19) Uani 1 1 d . . .
C24 C 0.9122(6) 0.5068(5) 0.6007(3) 0.0317(9) Uani 1 1 d . . .
C25 C 1.1008(6) 0.5646(5) 0.6583(3) 0.0331(9) Uani 1 1 d . . .
C27 C 1.2677(7) 0.8024(5) 0.6932(4) 0.0414(11) Uani 1 1 d . . .
C29 C 1.1971(7) 0.5886(6) 0.5872(4) 0.0462(11) Uani 1 1 d . . .
C30 C 1.1725(9) 0.8687(7) 0.6284(5) 0.0648(17) Uani 1 1 d . . .
C31 C 1.4103(8) 0.9111(6) 0.7848(5) 0.0568(14) Uani 1 1 d . . .
C41 C 0.8114(6) 0.6168(4) 0.1753(3) 0.0309(9) Uani 1 1 d . . .
C42 C 0.8870(6) 0.5383(5) 0.1416(4) 0.0375(10) Uani 1 1 d . . .
C43 C 0.9529(7) 0.4639(5) 0.2017(4) 0.0419(11) Uani 1 1 d . . .
C44 C 0.9392(7) 0.4697(5) 0.2967(4) 0.0437(12) Uani 1 1 d . . .
C45 C 0.8614(7) 0.5451(5) 0.3300(4) 0.0433(12) Uani 1 1 d . . .
C46 C 0.7971(6) 0.6198(5) 0.2695(3) 0.0374(10) Uani 1 1 d . . .
C47 C 0.8580(6) 0.9035(5) 0.1803(3) 0.0321(9) Uani 1 1 d . . .
C48 C 0.9654(7) 0.9977(5) 0.1462(4) 0.0398(11) Uani 1 1 d . . .
C49 C 1.0680(7) 1.1339(5) 0.2065(4) 0.0457(12) Uani 1 1 d . . .
C50 C 1.0693(6) 1.1778(5) 0.3022(4) 0.0401(11) Uani 1 1 d . . .
C51 C 0.9619(7) 1.0860(5) 0.3362(4) 0.0422(11) Uani 1 1 d . . .
C52 C 0.8571(7) 0.9510(5) 0.2757(3) 0.0388(10) Uani 1 1 d . . .
C53 C 0.7729(6) 0.7089(4) -0.0129(3) 0.0298(9) Uani 1 1 d . . .
C54 C 0.6467(6) 0.6905(5) -0.1022(3) 0.0332(10) Uani 1 1 d . . .
C55 C 0.6773(7) 0.6915(5) -0.1919(4) 0.0386(11) Uani 1 1 d . . .
C56 C 0.8288(7) 0.7093(5) -0.1931(4) 0.0401(11) Uani 1 1 d . . .
C57 C 0.9553(7) 0.7264(5) -0.1051(4) 0.0379(11) Uani 1 1 d . . .
C58 C 0.9267(6) 0.7281(5) -0.0145(4) 0.0357(10) Uani 1 1 d . . .
C59 C 0.5217(6) 0.6721(5) 0.0819(3) 0.0323(10) Uani 1 1 d . . .
C60 C 0.4431(6) 0.7685(5) 0.0726(3) 0.0336(10) Uani 1 1 d . . .
C62 C 0.4744(8) 1.0029(6) 0.0686(5) 0.0506(14) Uani 1 1 d . . .
C63 C 0.6081(9) 1.1406(7) 0.0852(7) 0.077(2) Uani 1 1 d . . .
C64 C 0.4276(6) 0.5210(5) 0.0542(3) 0.0302(9) Uani 1 1 d . . .
C65 C 0.2417(6) 0.4626(5) 0.0326(3) 0.0364(10) Uani 1 1 d . . .
C67 C 0.0871(7) 0.2267(5) -0.0667(4) 0.0410(11) Uani 1 1 d . . .
C69 C 0.1449(6) 0.4532(5) -0.0762(3) 0.0378(10) Uani 1 1 d . . .
C70 C 0.1553(9) 0.1206(6) -0.0848(5) 0.0565(14) Uani 1 1 d . . .
C71 C -0.0901(7) 0.1612(6) -0.0800(5) 0.0559(14) Uani 1 1 d . . .
H2 H 0.50664 0.53395 0.5609 0.0422 Uiso 1 1 calc R . .
H3 H 0.39637 0.64993 0.45258 0.0473 Uiso 1 1 calc R . .
H4 H 0.35483 0.58911 0.28098 0.0505 Uiso 1 1 calc R . .
H5 H 0.41985 0.40876 0.21595 0.0476 Uiso 1 1 calc R . .
H6 H 0.52175 0.28731 0.32184 0.0430 Uiso 1 1 calc R . .
H8 H 0.29729 0.06923 0.49033 0.0507 Uiso 1 1 calc R . .
H9 H 0.14593 -0.15443 0.37431 0.0626 Uiso 1 1 calc R . .
H10 H 0.24898 -0.23124 0.25834 0.0637 Uiso 1 1 calc R . .
H11 H 0.50967 -0.09499 0.26665 0.0613 Uiso 1 1 calc R . .
H12 H 0.66316 0.12776 0.38299 0.0492 Uiso 1 1 calc R . .
H14 H 0.77098 0.33737 0.73765 0.0425 Uiso 1 1 calc R . .
H15 H 0.70765 0.35138 0.88286 0.0471 Uiso 1 1 calc R . .
H16 H 0.45003 0.33606 0.87563 0.0456 Uiso 1 1 calc R . .
H17 H 0.24909 0.30115 0.71929 0.0447 Uiso 1 1 calc R . .
H18 H 0.31306 0.29049 0.57282 0.0397 Uiso 1 1 calc R . .
H22A H 0.96136 0.06045 0.64891 0.0662 Uiso 1 1 calc R . .
H22B H 0.86334 -0.00069 0.52845 0.0662 Uiso 1 1 calc R . .
H23A H 0.62142 -0.11784 0.55817 0.0875 Uiso 1 1 calc R . .
H23B H 0.72738 -0.06436 0.67726 0.0875 Uiso 1 1 calc R . .
H23C H 0.75947 -0.17239 0.60367 0.0875 Uiso 1 1 calc R . .
H25 H 1.12591 0.49762 0.69612 0.0397 Uiso 1 1 calc R . .
H29A H 1.23915 0.51522 0.57772 0.0555 Uiso 1 1 calc R . .
H29B H 1.12737 0.58771 0.52009 0.0555 Uiso 1 1 calc R . .
H30A H 1.0864 0.79584 0.56754 0.0778 Uiso 1 1 calc R . .
H30B H 1.2472 0.94165 0.60862 0.0778 Uiso 1 1 calc R . .
H30C H 1.12207 0.91161 0.66721 0.0778 Uiso 1 1 calc R . .
H31A H 1.48856 0.97676 0.76248 0.0681 Uiso 1 1 calc R . .
H31B H 1.46505 0.86348 0.82637 0.0681 Uiso 1 1 calc R . .
H31C H 1.36957 0.96371 0.82488 0.0681 Uiso 1 1 calc R . .
H42 H 0.89455 0.53462 0.07667 0.0450 Uiso 1 1 calc R . .
H43 H 1.0057 0.41065 0.17847 0.0502 Uiso 1 1 calc R . .
H44 H 0.98448 0.42075 0.3386 0.0524 Uiso 1 1 calc R . .
H45 H 0.85107 0.54665 0.39412 0.0520 Uiso 1 1 calc R . .
H46 H 0.74379 0.67251 0.29273 0.0449 Uiso 1 1 calc R . .
H48 H 0.96786 0.96782 0.08101 0.0477 Uiso 1 1 calc R . .
H49 H 1.13815 1.19771 0.1818 0.0548 Uiso 1 1 calc R . .
H50 H 1.14319 1.27021 0.34452 0.0482 Uiso 1 1 calc R . .
H51 H 0.9606 1.11643 0.40154 0.0507 Uiso 1 1 calc R . .
H52 H 0.78319 0.88943 0.29959 0.0466 Uiso 1 1 calc R . .
H54 H 0.54102 0.67739 -0.10179 0.0398 Uiso 1 1 calc R . .
H55 H 0.59215 0.67965 -0.25255 0.0463 Uiso 1 1 calc R . .
H56 H 0.84808 0.71007 -0.25452 0.0481 Uiso 1 1 calc R . .
H57 H 1.05965 0.73683 -0.10663 0.0455 Uiso 1 1 calc R . .
H58 H 1.01312 0.74245 0.04629 0.0428 Uiso 1 1 calc R . .
H62A H 0.42406 1.00902 0.1201 0.0607 Uiso 1 1 calc R . .
H62B H 0.38828 0.9745 0.00055 0.0607 Uiso 1 1 calc R . .
H63A H 0.64629 1.13733 0.02837 0.0921 Uiso 1 1 calc R . .
H63B H 0.69934 1.16147 0.14837 0.0921 Uiso 1 1 calc R . .
H63C H 0.56747 1.21467 0.08972 0.0921 Uiso 1 1 calc R . .
H65 H 0.2181 0.52229 0.08198 0.0437 Uiso 1 1 calc R . .
H69A H 0.04101 0.46202 -0.08157 0.0454 Uiso 1 1 calc R . .
H69B H 0.21047 0.52746 -0.10077 0.0454 Uiso 1 1 calc R . .
H70A H 0.27286 0.16966 -0.07123 0.0678 Uiso 1 1 calc R . .
H70B H 0.09817 0.06265 -0.15553 0.0678 Uiso 1 1 calc R . .
H70C H 0.13958 0.05985 -0.03969 0.0678 Uiso 1 1 calc R . .
H71A H -0.15539 0.10258 -0.15011 0.0671 Uiso 1 1 calc R . .
H71B H -0.12688 0.23573 -0.06517 0.0671 Uiso 1 1 calc R . .
H71C H -0.10417 0.1022 -0.03361 0.0671 Uiso 1 1 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
P1 C1 1.822(5) yes . .
P1 C7 1.816(4) yes . .
P1 C13 1.804(5) yes . .
P1 C19 1.751(5) yes . .
P41 C41 1.826(5) yes . .
P41 C47 1.818(4) yes . .
P41 C53 1.807(5) yes . .
P41 C59 1.760(5) yes . .
O20 C20 1.208(7) yes . .
O21 C20 1.365(6) yes . .
O21 C22 1.437(9) yes . .
O24 C24 1.228(7) yes . .
O26 C25 1.415(5) yes . .
O26 C27 1.432(7) yes . .
O28 C27 1.416(8) yes . .
O28 C29 1.420(5) yes . .
O60 C60 1.216(7) yes . .
O61 C60 1.361(6) yes . .
O61 C62 1.454(9) yes . .
O64 C64 1.223(7) yes . .
O66 C65 1.430(6) yes . .
O66 C67 1.450(5) yes . .
O68 C67 1.429(7) yes . .
O68 C69 1.412(6) yes . .
C1 C2 1.382(8) yes . .
C1 C6 1.397(7) yes . .
C2 C3 1.392(8) yes . .
C3 C4 1.382(8) yes . .
C4 C5 1.382(9) yes . .
C5 C6 1.383(8) yes . .
C7 C8 1.372(8) yes . .
C7 C12 1.396(9) yes . .
C8 C9 1.386(6) yes . .
C9 C10 1.378(11) yes . .
C10 C11 1.364(9) yes . .
C11 C12 1.382(6) yes . .
C13 C14 1.397(6) yes . .
C13 C18 1.394(8) yes . .
C14 C15 1.379(8) yes . .
C15 C16 1.381(9) yes . .
C16 C17 1.396(7) yes . .
C17 C18 1.392(8) yes . .
C19 C20 1.445(9) yes . .
C19 C24 1.433(6) yes . .
C22 C23 1.473(10) yes . .
C24 C25 1.555(7) yes . .
C25 C29 1.537(9) yes . .
C27 C30 1.513(10) yes . .
C27 C31 1.511(6) yes . .
C41 C42 1.380(9) yes . .
C41 C46 1.391(7) yes . .
C42 C43 1.401(8) yes . .
C43 C44 1.398(9) yes . .
C44 C45 1.371(10) yes . .
C45 C46 1.400(8) yes . .
C47 C48 1.400(8) yes . .
C47 C52 1.389(7) yes . .
C48 C49 1.382(6) yes . .
C49 C50 1.376(8) yes . .
C50 C51 1.385(8) yes . .
C51 C52 1.377(6) yes . .
C53 C54 1.401(6) yes . .
C53 C58 1.388(8) yes . .
C54 C55 1.397(8) yes . .
C55 C56 1.367(9) yes . .
C56 C57 1.394(7) yes . .
C57 C58 1.399(8) yes . .
C59 C60 1.445(8) yes . .
C59 C64 1.444(6) yes . .
C62 C63 1.473(8) yes . .
C64 C65 1.542(7) yes . .
C65 C69 1.528(7) yes . .
C67 C70 1.491(11) yes . .
C67 C71 1.494(9) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C23 H23C 0.980 no . .
C25 H25 1.000 no . .
C29 H29A 0.990 no . .
C29 H29B 0.990 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .
C50 H50 0.950 no . .
C51 H51 0.950 no . .
C52 H52 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C56 H56 0.950 no . .
C57 H57 0.950 no . .
C58 H58 0.950 no . .
C62 H62A 0.990 no . .
C62 H62B 0.990 no . .
C63 H63A 0.980 no . .
C63 H63B 0.980 no . .
C63 H63C 0.980 no . .
C65 H65 1.000 no . .
C69 H69A 0.990 no . .
C69 H69B 0.990 no . .
C70 H70A 0.980 no . .
C70 H70B 0.980 no . .
C70 H70C 0.980 no . .
C71 H71A 0.980 no . .
C71 H71B 0.980 no . .
C71 H71C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 P1 C7 102.6(2) yes . . .
C1 P1 C13 108.8(3) yes . . .
C1 P1 C19 113.2(2) yes . . .
C7 P1 C13 109.3(2) yes . . .
C7 P1 C19 111.2(3) yes . . .
C13 P1 C19 111.3(2) yes . . .
C41 P41 C47 104.3(2) yes . . .
C41 P41 C53 109.5(3) yes . . .
C41 P41 C59 110.6(2) yes . . .
C47 P41 C53 106.2(2) yes . . .
C47 P41 C59 112.5(3) yes . . .
C53 P41 C59 113.2(2) yes . . .
C20 O21 C22 116.3(5) yes . . .
C25 O26 C27 109.0(4) yes . . .
C27 O28 C29 106.5(5) yes . . .
C60 O61 C62 116.2(4) yes . . .
C65 O66 C67 109.4(4) yes . . .
C67 O68 C69 107.0(4) yes . . .
P1 C1 C2 122.4(4) yes . . .
P1 C1 C6 118.0(4) yes . . .
C2 C1 C6 119.6(5) yes . . .
C1 C2 C3 119.6(5) yes . . .
C2 C3 C4 120.8(6) yes . . .
C3 C4 C5 119.6(6) yes . . .
C4 C5 C6 120.1(5) yes . . .
C1 C6 C5 120.3(5) yes . . .
P1 C7 C8 120.6(5) yes . . .
P1 C7 C12 119.9(4) yes . . .
C8 C7 C12 119.0(4) yes . . .
C7 C8 C9 120.6(6) yes . . .
C8 C9 C10 119.7(6) yes . . .
C9 C10 C11 120.3(5) yes . . .
C10 C11 C12 120.3(7) yes . . .
C7 C12 C11 120.0(5) yes . . .
P1 C13 C14 117.7(4) yes . . .
P1 C13 C18 123.0(3) yes . . .
C14 C13 C18 119.3(5) yes . . .
C13 C14 C15 120.0(6) yes . . .
C14 C15 C16 121.0(5) yes . . .
C15 C16 C17 119.7(5) yes . . .
C16 C17 C18 119.6(6) yes . . .
C13 C18 C17 120.4(4) yes . . .
P1 C19 C20 121.1(3) yes . . .
P1 C19 C24 115.6(5) yes . . .
C20 C19 C24 122.3(4) yes . . .
O20 C20 O21 121.5(5) yes . . .
O20 C20 C19 126.5(5) yes . . .
O21 C20 C19 111.9(5) yes . . .
O21 C22 C23 108.0(7) yes . . .
O24 C24 C19 122.8(4) yes . . .
O24 C24 C25 118.4(4) yes . . .
C19 C24 C25 118.6(5) yes . . .
O26 C25 C24 111.1(5) yes . . .
O26 C25 C29 104.3(4) yes . . .
C24 C25 C29 112.5(4) yes . . .
O26 C27 O28 103.9(4) yes . . .
O26 C27 C30 110.5(5) yes . . .
O26 C27 C31 108.7(5) yes . . .
O28 C27 C30 112.6(5) yes . . .
O28 C27 C31 108.6(5) yes . . .
C30 C27 C31 112.1(5) yes . . .
O28 C29 C25 103.6(4) yes . . .
P41 C41 C42 122.9(4) yes . . .
P41 C41 C46 117.5(4) yes . . .
C42 C41 C46 119.6(5) yes . . .
C41 C42 C43 120.9(5) yes . . .
C42 C43 C44 118.6(6) yes . . .
C43 C44 C45 120.9(6) yes . . .
C44 C45 C46 119.9(5) yes . . .
C41 C46 C45 120.1(6) yes . . .
P41 C47 C48 120.0(4) yes . . .
P41 C47 C52 121.7(4) yes . . .
C48 C47 C52 118.2(4) yes . . .
C47 C48 C49 120.5(5) yes . . .
C48 C49 C50 120.5(5) yes . . .
C49 C50 C51 119.4(4) yes . . .
C50 C51 C52 120.4(5) yes . . .
C47 C52 C51 120.9(5) yes . . .
P41 C53 C54 117.5(4) yes . . .
P41 C53 C58 122.6(3) yes . . .
C54 C53 C58 119.7(5) yes . . .
C53 C54 C55 119.6(5) yes . . .
C54 C55 C56 120.4(5) yes . . .
C55 C56 C57 120.7(5) yes . . .
C56 C57 C58 119.2(6) yes . . .
C53 C58 C57 120.3(4) yes . . .
P41 C59 C60 123.4(3) yes . . .
P41 C59 C64 113.7(4) yes . . .
C60 C59 C64 121.7(4) yes . . .
O60 C60 O61 120.5(5) yes . . .
O60 C60 C59 126.1(4) yes . . .
O61 C60 C59 113.3(5) yes . . .
O61 C62 C63 107.5(6) yes . . .
O64 C64 C59 122.1(5) yes . . .
O64 C64 C65 118.8(4) yes . . .
C59 C64 C65 119.1(5) yes . . .
O66 C65 C64 110.7(5) yes . . .
O66 C65 C69 103.1(3) yes . . .
C64 C65 C69 111.1(4) yes . . .
O66 C67 O68 105.1(4) yes . . .
O66 C67 C70 109.3(5) yes . . .
O66 C67 C71 108.4(5) yes . . .
O68 C67 C70 109.1(5) yes . . .
O68 C67 C71 111.4(5) yes . . .
C70 C67 C71 113.2(5) yes . . .
O68 C69 C65 103.0(4) yes . . .
C1 C2 H2 120.205 no . . .
C3 C2 H2 120.208 no . . .
C2 C3 H3 119.620 no . . .
C4 C3 H3 119.620 no . . .
C3 C4 H4 120.194 no . . .
C5 C4 H4 120.193 no . . .
C4 C5 H5 119.929 no . . .
C6 C5 H5 119.927 no . . .
C1 C6 H6 119.860 no . . .
C5 C6 H6 119.872 no . . .
C7 C8 H8 119.698 no . . .
C9 C8 H8 119.696 no . . .
C8 C9 H9 120.136 no . . .
C10 C9 H9 120.128 no . . .
C9 C10 H10 119.858 no . . .
C11 C10 H10 119.867 no . . .
C10 C11 H11 119.869 no . . .
C12 C11 H11 119.867 no . . .
C7 C12 H12 119.984 no . . .
C11 C12 H12 119.986 no . . .
C13 C14 H14 119.999 no . . .
C15 C14 H14 120.010 no . . .
C14 C15 H15 119.521 no . . .
C16 C15 H15 119.522 no . . .
C15 C16 H16 120.141 no . . .
C17 C16 H16 120.143 no . . .
C16 C17 H17 120.188 no . . .
C18 C17 H17 120.198 no . . .
C13 C18 H18 119.792 no . . .
C17 C18 H18 119.798 no . . .
O21 C22 H22A 110.107 no . . .
O21 C22 H22B 110.114 no . . .
C23 C22 H22A 110.106 no . . .
C23 C22 H22B 110.107 no . . .
H22A C22 H22B 108.440 no . . .
C22 C23 H23A 109.479 no . . .
C22 C23 H23B 109.476 no . . .
C22 C23 H23C 109.475 no . . .
H23A C23 H23B 109.466 no . . .
H23A C23 H23C 109.472 no . . .
H23B C23 H23C 109.460 no . . .
O26 C25 H25 109.631 no . . .
C24 C25 H25 109.634 no . . .
C29 C25 H25 109.634 no . . .
O28 C29 H29A 111.049 no . . .
O28 C29 H29B 111.039 no . . .
C25 C29 H29A 111.043 no . . .
C25 C29 H29B 111.043 no . . .
H29A C29 H29B 109.025 no . . .
C27 C30 H30A 109.472 no . . .
C27 C30 H30B 109.474 no . . .
C27 C30 H30C 109.474 no . . .
H30A C30 H30B 109.469 no . . .
H30A C30 H30C 109.469 no . . .
H30B C30 H30C 109.469 no . . .
C27 C31 H31A 109.467 no . . .
C27 C31 H31B 109.467 no . . .
C27 C31 H31C 109.470 no . . .
H31A C31 H31B 109.477 no . . .
H31A C31 H31C 109.472 no . . .
H31B C31 H31C 109.474 no . . .
C41 C42 H42 119.535 no . . .
C43 C42 H42 119.543 no . . .
C42 C43 H43 120.670 no . . .
C44 C43 H43 120.688 no . . .
C43 C44 H44 119.558 no . . .
C45 C44 H44 119.559 no . . .
C44 C45 H45 120.050 no . . .
C46 C45 H45 120.047 no . . .
C41 C46 H46 119.964 no . . .
C45 C46 H46 119.966 no . . .
C47 C48 H48 119.763 no . . .
C49 C48 H48 119.764 no . . .
C48 C49 H49 119.729 no . . .
C50 C49 H49 119.726 no . . .
C49 C50 H50 120.291 no . . .
C51 C50 H50 120.293 no . . .
C50 C51 H51 119.812 no . . .
C52 C51 H51 119.820 no . . .
C47 C52 H52 119.542 no . . .
C51 C52 H52 119.534 no . . .
C53 C54 H54 120.222 no . . .
C55 C54 H54 120.217 no . . .
C54 C55 H55 119.779 no . . .
C56 C55 H55 119.779 no . . .
C55 C56 H56 119.627 no . . .
C57 C56 H56 119.623 no . . .
C56 C57 H57 120.382 no . . .
C58 C57 H57 120.387 no . . .
C53 C58 H58 119.832 no . . .
C57 C58 H58 119.826 no . . .
O61 C62 H62A 110.204 no . . .
O61 C62 H62B 110.207 no . . .
C63 C62 H62A 110.203 no . . .
C63 C62 H62B 110.204 no . . .
H62A C62 H62B 108.496 no . . .
C62 C63 H63A 109.469 no . . .
C62 C63 H63B 109.472 no . . .
C62 C63 H63C 109.468 no . . .
H63A C63 H63B 109.473 no . . .
H63A C63 H63C 109.468 no . . .
H63B C63 H63C 109.477 no . . .
O66 C65 H65 110.575 no . . .
C64 C65 H65 110.571 no . . .
C69 C65 H65 110.578 no . . .
O68 C69 H69A 111.166 no . . .
O68 C69 H69B 111.160 no . . .
C65 C69 H69A 111.168 no . . .
C65 C69 H69B 111.162 no . . .
H69A C69 H69B 109.097 no . . .
C67 C70 H70A 109.478 no . . .
C67 C70 H70B 109.475 no . . .
C67 C70 H70C 109.471 no . . .
H70A C70 H70B 109.469 no . . .
H70A C70 H70C 109.464 no . . .
H70B C70 H70C 109.469 no . . .
C67 C71 H71A 109.472 no . . .
C67 C71 H71B 109.472 no . . .
C67 C71 H71C 109.471 no . . .
H71A C71 H71B 109.466 no . . .
H71A C71 H71C 109.473 no . . .
H71B C71 H71C 109.473 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 P1 C7 C8 -84.3(4) no . . . .
C1 P1 C7 C12 87.8(4) no . . . .
C7 P1 C1 C2 140.2(3) no . . . .
C7 P1 C1 C6 -40.7(4) no . . . .
C1 P1 C13 C14 -139.8(3) no . . . .
C1 P1 C13 C18 40.8(4) no . . . .
C13 P1 C1 C2 24.5(4) no . . . .
C13 P1 C1 C6 -156.5(3) no . . . .
C1 P1 C19 C20 -144.9(3) no . . . .
C1 P1 C19 C24 45.8(4) no . . . .
C19 P1 C1 C2 -99.8(4) no . . . .
C19 P1 C1 C6 79.2(3) no . . . .
C7 P1 C13 C14 108.9(3) no . . . .
C7 P1 C13 C18 -70.5(4) no . . . .
C13 P1 C7 C8 31.0(4) no . . . .
C13 P1 C7 C12 -156.8(3) no . . . .
C7 P1 C19 C20 -30.0(4) no . . . .
C7 P1 C19 C24 160.7(3) no . . . .
C19 P1 C7 C8 154.3(3) no . . . .
C19 P1 C7 C12 -33.5(4) no . . . .
C13 P1 C19 C20 92.1(4) no . . . .
C13 P1 C19 C24 -77.1(4) no . . . .
C19 P1 C13 C14 -14.4(4) no . . . .
C19 P1 C13 C18 166.3(3) no . . . .
C41 P41 C47 C48 113.0(4) no . . . .
C41 P41 C47 C52 -64.1(5) no . . . .
C47 P41 C41 C42 -114.9(3) no . . . .
C47 P41 C41 C46 63.7(3) no . . . .
C41 P41 C53 C54 136.8(3) no . . . .
C41 P41 C53 C58 -48.7(4) no . . . .
C53 P41 C41 C42 -1.6(3) no . . . .
C53 P41 C41 C46 177.1(2) no . . . .
C41 P41 C59 C60 149.4(3) no . . . .
C41 P41 C59 C64 -42.5(3) no . . . .
C59 P41 C41 C42 123.9(3) no . . . .
C59 P41 C41 C46 -57.4(3) no . . . .
C47 P41 C53 C54 -111.1(3) no . . . .
C47 P41 C53 C58 63.4(4) no . . . .
C53 P41 C47 C48 -2.7(5) no . . . .
C53 P41 C47 C52 -179.8(4) no . . . .
C47 P41 C59 C60 33.2(4) no . . . .
C47 P41 C59 C64 -158.7(3) no . . . .
C59 P41 C47 C48 -127.1(4) no . . . .
C59 P41 C47 C52 55.8(5) no . . . .
C53 P41 C59 C60 -87.2(4) no . . . .
C53 P41 C59 C64 80.9(3) no . . . .
C59 P41 C53 C54 12.8(4) no . . . .
C59 P41 C53 C58 -172.7(3) no . . . .
C20 O21 C22 C23 -175.8(3) no . . . .
C22 O21 C20 O20 -8.6(6) no . . . .
C22 O21 C20 C19 172.9(3) no . . . .
C25 O26 C27 O28 -27.3(5) no . . . .
C25 O26 C27 C30 93.7(5) no . . . .
C25 O26 C27 C31 -142.8(4) no . . . .
C27 O26 C25 C24 -113.3(4) no . . . .
C27 O26 C25 C29 8.1(5) no . . . .
C27 O28 C29 C25 -31.2(5) no . . . .
C29 O28 C27 O26 36.6(5) no . . . .
C29 O28 C27 C30 -83.0(5) no . . . .
C29 O28 C27 C31 152.2(4) no . . . .
C60 O61 C62 C63 174.3(4) no . . . .
C62 O61 C60 O60 2.0(6) no . . . .
C62 O61 C60 C59 -179.6(4) no . . . .
C65 O66 C67 O68 7.7(6) no . . . .
C65 O66 C67 C70 124.7(4) no . . . .
C65 O66 C67 C71 -111.5(5) no . . . .
C67 O66 C65 C64 -105.4(4) no . . . .
C67 O66 C65 C69 13.5(6) no . . . .
C67 O68 C69 C65 36.0(5) no . . . .
C69 O68 C67 O66 -28.0(6) no . . . .
C69 O68 C67 C70 -145.1(4) no . . . .
C69 O68 C67 C71 89.1(4) no . . . .
P1 C1 C2 C3 -179.4(3) no . . . .
P1 C1 C6 C5 -179.5(3) no . . . .
C2 C1 C6 C5 -0.5(6) no . . . .
C6 C1 C2 C3 1.6(6) no . . . .
C1 C2 C3 C4 -1.6(7) no . . . .
C2 C3 C4 C5 0.4(7) no . . . .
C3 C4 C5 C6 0.7(7) no . . . .
C4 C5 C6 C1 -0.7(7) no . . . .
P1 C7 C8 C9 173.1(4) no . . . .
P1 C7 C12 C11 -172.9(3) no . . . .
C8 C7 C12 C11 -0.6(8) no . . . .
C12 C7 C8 C9 0.9(8) no . . . .
C7 C8 C9 C10 -1.9(9) no . . . .
C8 C9 C10 C11 2.5(10) no . . . .
C9 C10 C11 C12 -2.2(10) no . . . .
C10 C11 C12 C7 1.3(9) no . . . .
P1 C13 C14 C15 -179.4(3) no . . . .
P1 C13 C18 C17 178.8(3) no . . . .
C14 C13 C18 C17 -0.6(6) no . . . .
C18 C13 C14 C15 0.0(7) no . . . .
C13 C14 C15 C16 -0.0(7) no . . . .
C14 C15 C16 C17 0.6(7) no . . . .
C15 C16 C17 C18 -1.1(7) no . . . .
C16 C17 C18 C13 1.1(7) no . . . .
P1 C19 C20 O20 156.8(3) no . . . .
P1 C19 C20 O21 -24.8(5) no . . . .
P1 C19 C24 O24 -10.7(6) no . . . .
P1 C19 C24 C25 164.6(3) no . . . .
C20 C19 C24 O24 -179.8(4) no . . . .
C20 C19 C24 C25 -4.5(7) no . . . .
C24 C19 C20 O20 -34.7(7) no . . . .
C24 C19 C20 O21 143.8(4) no . . . .
O24 C24 C25 O26 23.3(6) no . . . .
O24 C24 C25 C29 -93.1(5) no . . . .
C19 C24 C25 O26 -152.1(4) no . . . .
C19 C24 C25 C29 91.5(5) no . . . .
O26 C25 C29 O28 13.9(5) no . . . .
C24 C25 C29 O28 134.3(4) no . . . .
P41 C41 C42 C43 177.2(2) no . . . .
P41 C41 C46 C45 -177.8(2) no . . . .
C42 C41 C46 C45 0.9(6) no . . . .
C46 C41 C42 C43 -1.4(6) no . . . .
C41 C42 C43 C44 0.6(6) no . . . .
C42 C43 C44 C45 0.8(6) no . . . .
C43 C44 C45 C46 -1.2(6) no . . . .
C44 C45 C46 C41 0.4(6) no . . . .
P41 C47 C48 C49 -176.9(4) no . . . .
P41 C47 C52 C51 175.6(4) no . . . .
C48 C47 C52 C51 -1.5(8) no . . . .
C52 C47 C48 C49 0.3(8) no . . . .
C47 C48 C49 C50 1.8(9) no . . . .
C48 C49 C50 C51 -2.6(9) no . . . .
C49 C50 C51 C52 1.4(9) no . . . .
C50 C51 C52 C47 0.7(9) no . . . .
P41 C53 C54 C55 174.7(3) no . . . .
P41 C53 C58 C57 -175.6(3) no . . . .
C54 C53 C58 C57 -1.2(7) no . . . .
C58 C53 C54 C55 0.1(6) no . . . .
C53 C54 C55 C56 0.4(7) no . . . .
C54 C55 C56 C57 0.2(7) no . . . .
C55 C56 C57 C58 -1.3(7) no . . . .
C56 C57 C58 C53 1.8(7) no . . . .
P41 C59 C60 O60 -178.6(3) no . . . .
P41 C59 C60 O61 3.0(5) no . . . .
P41 C59 C64 O64 -1.0(6) no . . . .
P41 C59 C64 C65 -179.4(3) no . . . .
C60 C59 C64 O64 167.3(4) no . . . .
C60 C59 C64 C65 -11.1(6) no . . . .
C64 C59 C60 O60 14.2(7) no . . . .
C64 C59 C60 O61 -164.1(4) no . . . .
O64 C64 C65 O66 18.4(6) no . . . .
O64 C64 C65 C69 -95.5(5) no . . . .
C59 C64 C65 O66 -163.2(4) no . . . .
C59 C64 C65 C69 82.9(5) no . . . .
O66 C65 C69 O68 -30.0(5) no . . . .
C64 C65 C69 O68 88.6(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
P1 O21 2.930(4) no . .
P1 O24 2.919(3) no . .
P41 O61 2.963(5) no . .
P41 O64 2.859(3) no . .
O20 C22 2.651(7) no . .
O20 C24 3.010(7) no . .
O20 C25 2.883(6) no . .
O20 C29 3.071(7) no . .
O21 C7 2.910(6) no . .
O21 C12 3.031(6) no . .
O21 C13 3.560(8) no . .
O21 C14 3.392(8) no . .
O21 C24 3.598(6) no . .
O24 O26 2.701(5) no . .
O24 C1 2.905(5) no . .
O24 C2 3.008(6) no . .
O24 C13 3.597(6) no . .
O24 C27 3.461(6) no . .
O24 C29 3.284(8) no . .
O24 C30 3.219(7) no . .
O28 C24 3.580(6) no . .
O60 C62 2.632(7) no . .
O60 C64 2.944(7) no . .
O60 C65 2.718(6) no . .
O60 C69 2.928(5) no . .
O61 C47 2.853(7) no . .
O61 C48 3.473(7) no . .
O61 C52 3.250(6) no . .
O64 O66 2.678(5) no . .
O64 O68 3.335(5) no . .
O64 C41 2.792(5) no . .
O64 C42 3.261(6) no . .
O64 C46 3.351(5) no . .
O64 C53 3.536(6) no . .
O64 C67 3.358(6) no . .
O64 C69 3.267(7) no . .
O64 C70 3.443(6) no . .
O68 C64 3.104(4) no . .
C1 C4 2.781(8) no . .
C1 C8 3.553(7) no . .
C1 C12 3.596(8) no . .
C1 C18 3.349(7) no . .
C1 C24 3.316(6) no . .
C2 C5 2.777(7) no . .
C2 C13 3.247(7) no . .
C2 C18 3.285(7) no . .
C3 C6 2.759(9) no . .
C6 C7 3.100(8) no . .
C6 C12 3.373(9) no . .
C7 C10 2.769(6) no . .
C7 C20 3.275(7) no . .
C8 C11 2.754(10) no . .
C8 C13 3.245(6) no . .
C8 C18 3.401(7) no . .
C9 C12 2.756(8) no . .
C12 C19 3.276(5) no . .
C12 C20 3.228(6) no . .
C13 C16 2.788(8) no . .
C13 C24 3.562(7) no . .
C14 C17 2.782(9) no . .
C14 C19 3.136(8) no . .
C15 C18 2.769(6) no . .
C19 C29 3.420(8) no . .
C20 C25 2.955(6) no . .
C20 C29 3.580(7) no . .
C24 C27 3.384(6) no . .
C25 C30 3.150(9) no . .
C25 C31 3.543(6) no . .
C29 C30 3.019(11) no . .
C29 C31 3.558(7) no . .
C41 C44 2.781(8) no . .
C41 C52 3.419(7) no . .
C41 C58 3.420(8) no . .
C41 C64 3.200(7) no . .
C42 C45 2.774(8) no . .
C42 C53 3.226(8) no . .
C42 C58 3.226(8) no . .
C43 C46 2.786(9) no . .
C46 C47 3.349(8) no . .
C46 C52 3.310(8) no . .
C46 C59 3.404(7) no . .
C46 C64 3.592(6) no . .
C47 C50 2.791(6) no . .
C47 C58 3.458(8) no . .
C47 C60 3.385(7) no . .
C48 C51 2.759(8) no . .
C48 C53 3.067(6) no . .
C48 C58 3.215(8) no . .
C49 C52 2.757(8) no . .
C52 C59 3.501(5) no . .
C53 C56 2.781(8) no . .
C54 C57 2.787(9) no . .
C54 C59 3.185(8) no . .
C55 C58 2.776(7) no . .
C59 C69 3.315(6) no . .
C60 C65 2.966(6) no . .
C60 C69 3.362(5) no . .
C64 C67 3.321(6) no . .
C65 C70 3.435(8) no . .
C65 C71 3.311(6) no . .
C69 C70 3.516(9) no . .
C69 C71 3.067(8) no . .
O20 C17 3.097(6) no . 1_655
O20 C18 3.194(7) no . 1_655
O20 C51 3.391(7) no . 1_545
O24 C56 3.219(7) no . 1_556
O26 C57 3.537(8) no . 1_556
O60 C10 3.540(8) no . 1_565
O60 C11 3.476(6) no . 1_565
O60 C57 3.340(7) no . 1_455
O60 C58 3.288(7) no . 1_455
O64 C16 3.264(7) no . 1_554
O66 C5 3.432(5) no . .
O66 C49 3.512(7) no . 1_445
O68 C17 3.504(8) no . 1_554
C3 C29 3.568(9) no . 1_455
C5 O66 3.432(5) no . .
C5 C45 3.556(8) no . .
C5 C46 3.354(8) no . .
C5 C49 3.481(7) no . 1_445
C5 C64 3.563(7) no . .
C6 C45 3.387(8) no . .
C6 C50 3.580(8) no . 1_445
C10 O60 3.540(8) no . 1_545
C11 O60 3.476(6) no . 1_545
C11 C60 3.539(8) no . 1_545
C14 C56 3.587(7) no . 1_556
C16 O64 3.264(7) no . 1_556
C16 C54 3.420(6) no . 1_556
C17 O20 3.097(6) no . 1_455
C17 O68 3.504(8) no . 1_556
C18 O20 3.194(7) no . 1_455
C29 C3 3.568(9) no . 1_655
C43 C63 3.501(7) no . 1_545
C45 C5 3.556(8) no . .
C45 C6 3.387(8) no . .
C46 C5 3.354(8) no . .
C49 O66 3.512(7) no . 1_665
C49 C5 3.481(7) no . 1_665
C50 C6 3.580(8) no . 1_665
C51 O20 3.391(7) no . 1_565
C54 C16 3.420(6) no . 1_554
C56 O24 3.219(7) no . 1_554
C56 C14 3.587(7) no . 1_554
C57 O26 3.537(8) no . 1_554
C57 O60 3.340(7) no . 1_655
C58 O60 3.288(7) no . 1_655
C60 C11 3.539(8) no . 1_565
C63 C43 3.501(7) no . 1_565
C64 C5 3.563(7) no . .
P1 H2 2.9255 no . .
P1 H6 2.8356 no . .
P1 H8 2.8668 no . .
P1 H12 2.8795 no . .
P1 H14 2.8198 no . .
P1 H18 2.9298 no . .
P41 H42 2.9270 no . .
P41 H46 2.8252 no . .
P41 H48 2.8799 no . .
P41 H52 2.9049 no . .
P41 H54 2.8251 no . .
P41 H58 2.9201 no . .
O20 H12 3.2833 no . .
O20 H22A 2.6226 no . .
O20 H22B 2.6158 no . .
O20 H25 2.4387 no . .
O20 H29A 2.5927 no . .
O20 H29B 3.3472 no . .
O21 H12 2.8990 no . .
O21 H14 2.8219 no . .
O21 H23A 2.5137 no . .
O21 H23B 2.5833 no . .
O21 H23C 3.2050 no . .
O24 H2 2.9246 no . .
O24 H25 3.1364 no . .
O24 H29B 3.0777 no . .
O24 H30A 2.6477 no . .
O24 H30C 3.2089 no . .
O26 H29A 3.0809 no . .
O26 H29B 2.9031 no . .
O26 H30A 2.6448 no . .
O26 H30B 3.2575 no . .
O26 H30C 2.6076 no . .
O26 H31A 3.2355 no . .
O26 H31B 2.5539 no . .
O26 H31C 2.6322 no . .
O28 H25 2.8745 no . .
O28 H30A 2.6068 no . .
O28 H30B 2.7013 no . .
O28 H30C 3.2627 no . .
O28 H31A 2.5961 no . .
O28 H31B 2.5649 no . .
O28 H31C 3.2215 no . .
O60 H62A 2.5456 no . .
O60 H62B 2.6601 no . .
O60 H65 2.2488 no . .
O60 H69A 2.9947 no . .
O60 H69B 2.6576 no . .
O61 H52 3.3672 no . .
O61 H54 3.1852 no . .
O61 H63A 2.6120 no . .
O61 H63B 2.4912 no . .
O61 H63C 3.2123 no . .
O64 H42 3.4208 no . .
O64 H46 3.5712 no . .
O64 H54 3.5128 no . .
O64 H65 3.1238 no . .
O64 H69B 3.3554 no . .
O64 H70A 2.7357 no . .
O66 H69A 2.7629 no . .
O66 H69B 3.1432 no . .
O66 H70A 2.5660 no . .
O66 H70B 3.2440 no . .
O66 H70C 2.6265 no . .
O66 H71A 3.2358 no . .
O66 H71B 2.5578 no . .
O66 H71C 2.6046 no . .
O68 H65 3.1283 no . .
O68 H70A 2.5684 no . .
O68 H70B 2.5904 no . .
O68 H70C 3.2239 no . .
O68 H71A 2.6356 no . .
O68 H71B 2.6111 no . .
O68 H71C 3.2507 no . .
C1 H3 3.2529 no . .
C1 H5 3.2680 no . .
C1 H8 3.5804 no . .
C1 H18 3.0187 no . .
C2 H4 3.2684 no . .
C2 H6 3.2580 no . .
C2 H18 2.9188 no . .
C3 H5 3.2470 no . .
C4 H2 3.2669 no . .
C4 H6 3.2526 no . .
C5 H3 3.2451 no . .
C6 H2 3.2623 no . .
C6 H4 3.2548 no . .
C6 H12 3.3598 no . .
C7 H6 2.7233 no . .
C7 H9 3.2513 no . .
C7 H11 3.2641 no . .
C7 H18 3.4916 no . .
C7 H23A 3.4958 no . .
C8 H6 3.5935 no . .
C8 H10 3.2488 no . .
C8 H12 3.2440 no . .
C8 H18 3.1476 no . .
C9 H11 3.2347 no . .
C10 H8 3.2467 no . .
C10 H12 3.2367 no . .
C11 H6 3.4875 no . .
C11 H9 3.2341 no . .
C12 H6 2.6406 no . .
C12 H8 3.2459 no . .
C12 H10 3.2387 no . .
C12 H22B 3.4141 no . .
C12 H23A 3.4850 no . .
C13 H2 2.8377 no . .
C13 H8 2.8113 no . .
C13 H15 3.2597 no . .
C13 H17 3.2754 no . .
C14 H16 3.2569 no . .
C14 H18 3.2670 no . .
C15 H17 3.2599 no . .
C16 H14 3.2565 no . .
C16 H18 3.2674 no . .
C17 H15 3.2580 no . .
C18 H2 2.7989 no . .
C18 H8 2.6506 no . .
C18 H14 3.2679 no . .
C18 H16 3.2689 no . .
C19 H6 3.5520 no . .
C19 H12 2.8701 no . .
C19 H14 2.6534 no . .
C19 H25 2.6605 no . .
C19 H29B 3.3664 no . .
C20 H12 2.7324 no . .
C20 H14 3.0081 no . .
C20 H22A 2.6520 no . .
C20 H22B 2.5972 no . .
C20 H25 2.6054 no . .
C20 H29A 3.4015 no . .
C22 H12 3.5403 no . .
C24 H14 3.1072 no . .
C24 H29A 3.1391 no . .
C24 H29B 2.5576 no . .
C24 H30A 3.0853 no . .
C25 H30A 2.9468 no . .
C25 H30C 3.5636 no . .
C25 H31B 3.5755 no . .
C27 H25 3.0196 no . .
C27 H29A 3.1029 no . .
C27 H29B 2.7132 no . .
C29 H30A 2.7364 no . .
C29 H30B 3.5285 no . .
C30 H29B 2.9512 no . .
C30 H31A 2.7256 no . .
C30 H31B 3.3462 no . .
C30 H31C 2.6839 no . .
C31 H30A 3.3455 no . .
C31 H30B 2.6761 no . .
C31 H30C 2.7349 no . .
C41 H43 3.2766 no . .
C41 H45 3.2753 no . .
C41 H52 3.2785 no . .
C41 H58 3.1178 no . .
C42 H44 3.2665 no . .
C42 H46 3.2524 no . .
C42 H58 2.8087 no . .
C43 H45 3.2654 no . .
C44 H42 3.2660 no . .
C44 H46 3.2538 no . .
C45 H43 3.2654 no . .
C46 H42 3.2515 no . .
C46 H44 3.2556 no . .
C46 H52 2.8582 no . .
C47 H46 3.1579 no . .
C47 H49 3.2699 no . .
C47 H51 3.2611 no . .
C47 H58 3.3212 no . .
C47 H63B 3.5430 no . .
C48 H50 3.2528 no . .
C48 H52 3.2539 no . .
C48 H58 3.0857 no . .
C48 H63B 3.4896 no . .
C49 H51 3.2417 no . .
C49 H63B 3.4288 no . .
C50 H48 3.2489 no . .
C50 H52 3.2507 no . .
C50 H63B 3.4507 no . .
C51 H49 3.2422 no . .
C51 H63B 3.4749 no . .
C52 H46 2.8175 no . .
C52 H48 3.2537 no . .
C52 H50 3.2542 no . .
C52 H63B 3.5110 no . .
C53 H42 2.7585 no . .
C53 H48 2.5615 no . .
C53 H55 3.2752 no . .
C53 H57 3.2752 no . .
C54 H48 3.3841 no . .
C54 H56 3.2551 no . .
C54 H58 3.2688 no . .
C55 H57 3.2555 no . .
C56 H54 3.2543 no . .
C56 H58 3.2674 no . .
C57 H42 3.5760 no . .
C57 H48 3.3440 no . .
C57 H55 3.2557 no . .
C58 H42 2.5534 no . .
C58 H48 2.5237 no . .
C58 H54 3.2693 no . .
C58 H56 3.2671 no . .
C59 H46 3.1321 no . .
C59 H52 3.2413 no . .
C59 H54 2.6989 no . .
C59 H65 2.7205 no . .
C59 H69B 2.9911 no . .
C60 H52 3.5028 no . .
C60 H54 3.0397 no . .
C60 H62A 2.6012 no . .
C60 H62B 2.6747 no . .
C60 H65 2.7550 no . .
C60 H69B 2.9120 no . .
C64 H46 3.4945 no . .
C64 H54 3.1727 no . .
C64 H69A 3.3515 no . .
C64 H69B 2.5678 no . .
C64 H70A 3.4288 no . .
C65 H70A 3.3631 no . .
C65 H71B 3.1585 no . .
C67 H65 3.0931 no . .
C67 H69A 2.6838 no . .
C67 H69B 3.1296 no . .
C69 H70A 3.5813 no . .
C69 H71A 3.5295 no . .
C69 H71B 2.8234 no . .
C70 H71A 2.7073 no . .
C70 H71B 3.3259 no . .
C70 H71C 2.6831 no . .
C71 H69A 2.9706 no . .
C71 H70A 3.3260 no . .
C71 H70B 2.7176 no . .
C71 H70C 2.6720 no . .
H2 H3 2.3399 no . .
H2 H18 2.6296 no . .
H3 H4 2.3289 no . .
H4 H5 2.3336 no . .
H5 H6 2.3305 no . .
H6 H12 2.5779 no . .
H8 H9 2.3342 no . .
H8 H18 2.3826 no . .
H9 H10 2.3281 no . .
H10 H11 2.3101 no . .
H11 H12 2.3304 no . .
H12 H22B 3.1653 no . .
H14 H15 2.3221 no . .
H14 H25 3.4231 no . .
H15 H16 2.3263 no . .
H16 H17 2.3507 no . .
H17 H18 2.3422 no . .
H22A H23A 2.8306 no . .
H22A H23B 2.3085 no . .
H22A H23C 2.3574 no . .
H22B H23A 2.3602 no . .
H22B H23B 2.8305 no . .
H22B H23C 2.3058 no . .
H25 H29A 2.2433 no . .
H25 H29B 2.8262 no . .
H29B H30A 2.3863 no . .
H29B H30B 3.4015 no . .
H30A H31A 3.5912 no . .
H30A H31C 3.5901 no . .
H30B H31A 2.5276 no . .
H30B H31B 3.5810 no . .
H30B H31C 2.9206 no . .
H30C H31A 3.0721 no . .
H30C H31C 2.5461 no . .
H42 H43 2.3541 no . .
H42 H58 2.2482 no . .
H43 H44 2.3517 no . .
H44 H45 2.3150 no . .
H45 H46 2.3504 no . .
H46 H52 2.1608 no . .
H48 H49 2.3245 no . .
H48 H58 2.5524 no . .
H49 H50 2.3269 no . .
H50 H51 2.3363 no . .
H51 H52 2.3182 no . .
H54 H55 2.3470 no . .
H54 H69B 2.9406 no . .
H55 H56 2.3084 no . .
H56 H57 2.3439 no . .
H57 H58 2.3523 no . .
H62A H63A 2.8292 no . .
H62A H63B 2.3802 no . .
H62A H63C 2.2902 no . .
H62B H63A 2.2916 no . .
H62B H63B 2.8295 no . .
H62B H63C 2.3785 no . .
H65 H69A 2.2851 no . .
H65 H69B 2.6103 no . .
H65 H71B 3.3615 no . .
H69A H71A 3.4073 no . .
H69A H71B 2.4369 no . .
H70A H71A 3.6000 no . .
H70A H71C 3.5595 no . .
H70B H71A 2.5673 no . .
H70B H71C 3.0090 no . .
H70C H71A 2.9766 no . .
H70C H71B 3.5570 no . .
H70C H71C 2.4917 no . .
O20 H17 2.4341 no . 1_655
O20 H18 2.6314 no . 1_655
O20 H51 2.4820 no . 1_545
O21 H51 3.5414 no . 1_545
O24 H23C 2.8828 no . 1_565
O24 H45 2.8286 no . .
O24 H56 2.3552 no . 1_556
O26 H56 3.0626 no . 1_556
O26 H57 2.8436 no . 1_556
O26 H69B 3.2923 no . 1_656
O28 H2 3.2808 no . 1_655
O28 H3 2.9711 no . 1_655
O28 H23A 3.2847 no . 1_665
O28 H23B 3.4336 no . 1_665
O28 H55 2.7468 no . 1_656
O60 H10 3.0072 no . 1_565
O60 H11 2.8936 no . 1_565
O60 H57 2.7503 no . 1_455
O60 H58 2.6388 no . 1_455
O61 H11 2.8335 no . 1_565
O61 H31B 3.3813 no . 1_454
O64 H5 2.7434 no . .
O64 H16 2.3709 no . 1_554
O64 H63C 2.7892 no . 1_545
O66 H5 2.6538 no . .
O66 H43 3.1956 no . 1_455
O66 H49 2.6592 no . 1_445
O68 H14 3.3156 no . 1_454
O68 H16 3.0456 no . 1_554
O68 H17 2.7995 no . 1_554
O68 H22A 3.3858 no . 1_454
O68 H25 3.3420 no . 1_454
C1 H45 3.3238 no . .
C1 H50 3.1023 no . 1_445
C2 H23A 3.5741 no . 1_565
C2 H23C 3.2334 no . 1_565
C2 H29A 2.9540 no . 1_455
C2 H50 3.1419 no . 1_445
C2 H55 3.5370 no . 1_556
C3 H23A 3.0552 no . 1_565
C3 H23C 3.3006 no . 1_565
C3 H29A 3.1452 no . 1_455
C3 H29B 3.4346 no . 1_455
C3 H44 3.5734 no . 1_455
C3 H50 3.1301 no . 1_445
C4 H10 3.2922 no . 1_565
C4 H43 3.2995 no . 1_455
C4 H46 3.2352 no . .
C4 H49 3.4465 no . 1_445
C4 H50 3.1188 no . 1_445
C4 H65 3.3372 no . .
C5 H45 3.4082 no . .
C5 H46 3.0504 no . .
C5 H49 2.7885 no . 1_445
C5 H50 3.0983 no . 1_445
C5 H65 3.5015 no . .
C6 H45 3.0046 no . .
C6 H49 3.1671 no . 1_445
C6 H50 3.0815 no . 1_445
C8 H30B 2.9216 no . 1_445
C9 H3 3.5720 no . 1_545
C9 H30B 3.3196 no . 1_445
C10 H3 3.3586 no . 1_545
C10 H4 2.9688 no . 1_545
C10 H62A 3.5480 no . 1_545
C11 H4 3.3731 no . 1_545
C11 H52 3.2328 no . 1_545
C11 H62A 2.9044 no . 1_545
C12 H51 3.5439 no . 1_545
C12 H62A 3.4686 no . 1_545
C14 H69A 3.3764 no . 1_656
C14 H71B 3.4726 no . 1_656
C15 H31A 3.4417 no . 1_445
C15 H42 3.5889 no . 1_556
C15 H69A 3.3781 no . 1_656
C15 H71B 3.0425 no . 1_656
C16 H54 3.4460 no . 1_556
C16 H70A 3.0574 no . 1_556
C17 H22A 3.4200 no . 1_455
C17 H25 3.3718 no . 1_455
C17 H29A 3.4432 no . 1_455
C18 H29A 3.1453 no . 1_455
C18 H30B 3.4659 no . 1_445
C19 H45 3.4022 no . .
C20 H17 3.2033 no . 1_655
C20 H51 3.0481 no . 1_545
C22 H17 3.5143 no . 1_655
C22 H30C 3.1544 no . 1_545
C22 H51 3.3488 no . 1_545
C22 H70B 3.5424 no . 1_656
C23 H2 3.5949 no . 1_545
C23 H3 3.2196 no . 1_545
C23 H30C 3.5017 no . 1_545
C23 H55 3.4722 no . 1_546
C23 H56 3.3060 no . 1_546
C23 H71A 3.3827 no . 1_656
C24 H45 2.9725 no . .
C24 H56 3.0891 no . 1_556
C25 H69B 3.4307 no . 1_656
C29 H2 3.2514 no . 1_655
C29 H3 3.0358 no . 1_655
C29 H44 3.3695 no . .
C29 H45 3.4314 no . .
C29 H55 3.4342 no . 1_656
C30 H8 3.2518 no . 1_665
C30 H9 3.5462 no . 1_665
C30 H22A 3.3147 no . 1_565
C31 H54 3.5090 no . 1_656
C31 H55 3.4840 no . 1_656
C31 H62B 3.1488 no . 1_656
C31 H63A 3.4833 no . 1_656
C31 H71A 3.5951 no . 1_766
C41 H9 3.3528 no . 1_665
C41 H10 3.5688 no . 1_665
C42 H10 3.1458 no . 1_665
C42 H15 3.5180 no . 1_554
C42 H63C 3.4483 no . 1_545
C42 H65 3.4907 no . 1_655
C43 H4 3.2799 no . 1_655
C43 H10 3.2097 no . 1_665
C43 H63A 3.5550 no . 1_545
C43 H63B 3.0430 no . 1_545
C43 H63C 3.3484 no . 1_545
C43 H65 3.3433 no . 1_655
C44 H9 3.5621 no . 1_665
C44 H29B 2.9890 no . .
C44 H50 3.3125 no . 1_545
C44 H63B 3.1877 no . 1_545
C45 H6 3.3307 no . .
C45 H9 3.1614 no . 1_665
C45 H29B 2.9575 no . .
C45 H30A 3.5058 no . .
C46 H5 3.2233 no . .
C46 H9 3.0342 no . 1_665
C47 H9 3.5596 no . 1_665
C48 H70C 3.5295 no . 1_665
C48 H71C 2.9398 no . 1_665
C49 H5 3.4856 no . 1_665
C49 H43 3.2191 no . 1_565
C49 H71C 3.2616 no . 1_665
C50 H8 3.5227 no . 1_665
C50 H43 3.3445 no . 1_565
C50 H44 2.9476 no . 1_565
C51 H8 3.3518 no . 1_665
C51 H9 3.5434 no . 1_665
C51 H12 3.2087 no . 1_565
C51 H22B 3.3029 no . 1_565
C51 H44 3.4446 no . 1_565
C52 H9 3.2958 no . 1_665
C52 H11 3.0710 no . 1_565
C52 H12 3.4981 no . 1_565
C52 H22B 3.5657 no . 1_565
C53 H15 3.5973 no . 1_554
C54 H16 3.4457 no . 1_554
C54 H31B 2.9908 no . 1_454
C55 H2 3.3158 no . 1_554
C55 H23B 3.3788 no . 1_564
C55 H31B 3.1535 no . 1_454
C56 H2 3.5991 no . 1_554
C56 H23B 3.4473 no . 1_564
C56 H23C 3.3176 no . 1_564
C56 H70B 3.5348 no . 1_665
C57 H69A 3.1879 no . 1_655
C57 H70B 3.5784 no . 1_665
C57 H70C 3.1613 no . 1_665
C58 H15 3.5907 no . 1_554
C58 H69A 3.4328 no . 1_655
C58 H70C 3.4895 no . 1_665
C59 H11 3.3882 no . 1_565
C60 H11 2.7170 no . 1_565
C62 H11 3.1300 no . 1_565
C62 H31B 3.5285 no . 1_454
C62 H31C 3.2640 no . 1_454
C62 H70A 3.4363 no . 1_565
C62 H70C 3.3671 no . 1_565
C63 H31C 3.5480 no . 1_454
C63 H43 3.5019 no . 1_565
C63 H70A 3.4269 no . 1_565
C64 H4 3.5336 no . .
C64 H5 2.7614 no . .
C64 H16 3.0831 no . 1_554
C65 H4 3.3187 no . .
C65 H5 2.9288 no . .
C65 H43 3.4209 no . 1_455
C67 H16 3.5608 no . 1_554
C67 H49 3.5295 no . 1_445
C69 H14 3.3884 no . 1_454
C69 H25 3.3293 no . 1_454
C69 H57 3.4010 no . 1_455
C70 H16 3.1541 no . 1_554
C70 H22A 3.5697 no . 1_454
C70 H31C 3.4046 no . 1_444
C70 H48 3.5877 no . 1_445
C70 H62B 3.1555 no . 1_545
C71 H15 3.1995 no . 1_454
C71 H23B 3.4549 no . 1_454
C71 H31A 3.5462 no . 1_344
C71 H48 3.3456 no . 1_445
C71 H63A 3.2325 no . 1_445
H2 O28 3.2808 no . 1_455
H2 C23 3.5949 no . 1_565
H2 C29 3.2514 no . 1_455
H2 C55 3.3158 no . 1_556
H2 C56 3.5991 no . 1_556
H2 H23A 3.4446 no . 1_565
H2 H23C 2.9964 no . 1_565
H2 H29A 2.5226 no . 1_455
H2 H55 2.6146 no . 1_556
H2 H56 3.1844 no . 1_556
H3 O28 2.9711 no . 1_455
H3 C9 3.5720 no . 1_565
H3 C10 3.3586 no . 1_565
H3 C23 3.2196 no . 1_565
H3 C29 3.0358 no . 1_455
H3 H10 3.3513 no . 1_565
H3 H23A 2.4784 no . 1_565
H3 H23C 3.1314 no . 1_565
H3 H29A 2.8641 no . 1_455
H3 H29B 2.8508 no . 1_455
H3 H44 3.4624 no . 1_455
H4 C10 2.9688 no . 1_565
H4 C11 3.3731 no . 1_565
H4 C43 3.2799 no . 1_455
H4 C64 3.5336 no . .
H4 C65 3.3187 no . .
H4 H10 2.4402 no . 1_565
H4 H11 3.1890 no . 1_565
H4 H43 2.9061 no . 1_455
H4 H46 3.3731 no . .
H4 H65 2.6343 no . .
H5 O64 2.7434 no . .
H5 O66 2.6538 no . .
H5 C46 3.2233 no . .
H5 C49 3.4856 no . 1_445
H5 C64 2.7614 no . .
H5 C65 2.9288 no . .
H5 H46 3.0579 no . .
H5 H49 2.6328 no . 1_445
H5 H63C 3.4160 no . 1_545
H5 H65 2.9713 no . .
H6 C45 3.3307 no . .
H6 H45 3.0687 no . .
H6 H49 3.2680 no . 1_445
H6 H50 3.5903 no . 1_445
H6 H62A 3.4439 no . 1_545
H6 H63C 3.4853 no . 1_545
H8 C30 3.2518 no . 1_445
H8 C50 3.5227 no . 1_445
H8 C51 3.3518 no . 1_445
H8 H30A 3.4063 no . 1_445
H8 H30B 2.3637 no . 1_445
H8 H50 3.5504 no . 1_445
H8 H51 3.2757 no . 1_445
H9 C30 3.5462 no . 1_445
H9 C41 3.3528 no . 1_445
H9 C44 3.5621 no . 1_445
H9 C45 3.1614 no . 1_445
H9 C46 3.0342 no . 1_445
H9 C47 3.5596 no . 1_445
H9 C51 3.5434 no . 1_445
H9 C52 3.2958 no . 1_445
H9 H30A 3.0624 no . 1_445
H9 H30B 3.1135 no . 1_445
H9 H45 3.4922 no . 1_445
H9 H46 3.2919 no . 1_445
H9 H52 3.4628 no . 1_445
H10 O60 3.0072 no . 1_545
H10 C4 3.2922 no . 1_545
H10 C41 3.5688 no . 1_445
H10 C42 3.1458 no . 1_445
H10 C43 3.2097 no . 1_445
H10 H3 3.3513 no . 1_545
H10 H4 2.4402 no . 1_545
H10 H42 3.3489 no . 1_445
H10 H43 3.4457 no . 1_445
H10 H58 3.1030 no . 1_445
H10 H65 3.2109 no . 1_545
H11 O60 2.8936 no . 1_545
H11 O61 2.8335 no . 1_545
H11 C52 3.0710 no . 1_545
H11 C59 3.3882 no . 1_545
H11 C60 2.7170 no . 1_545
H11 C62 3.1300 no . 1_545
H11 H4 3.1890 no . 1_545
H11 H52 2.5300 no . 1_545
H11 H62A 2.5635 no . 1_545
H12 C51 3.2087 no . 1_545
H12 C52 3.4981 no . 1_545
H12 H51 2.7613 no . 1_545
H12 H52 3.2902 no . 1_545
H12 H62A 3.5419 no . 1_545
H12 H63B 3.5338 no . 1_545
H14 O68 3.3156 no . 1_656
H14 C69 3.3884 no . 1_656
H14 H69A 2.7748 no . 1_656
H14 H71A 3.2984 no . 1_656
H14 H71B 3.1772 no . 1_656
H15 C42 3.5180 no . 1_556
H15 C53 3.5973 no . 1_556
H15 C58 3.5907 no . 1_556
H15 C71 3.1995 no . 1_656
H15 H42 2.7816 no . 1_556
H15 H63A 3.3048 no . 1_546
H15 H69A 2.7719 no . 1_656
H15 H71A 3.3215 no . 1_656
H15 H71B 2.3115 no . 1_656
H16 O64 2.3709 no . 1_556
H16 O68 3.0456 no . 1_556
H16 C54 3.4457 no . 1_556
H16 C64 3.0831 no . 1_556
H16 C67 3.5608 no . 1_556
H16 C70 3.1541 no . 1_556
H16 H54 3.3258 no . 1_556
H16 H63C 3.5283 no . 1_546
H16 H69B 3.5452 no . 1_556
H16 H70A 2.3401 no . 1_556
H16 H70B 3.3792 no . 1_556
H17 O20 2.4341 no . 1_455
H17 O68 2.7995 no . 1_556
H17 C20 3.2033 no . 1_455
H17 C22 3.5143 no . 1_455
H17 H22A 2.7491 no . 1_455
H17 H25 2.7108 no . 1_455
H17 H29A 3.2530 no . 1_455
H17 H69B 3.4315 no . 1_556
H17 H70A 3.4700 no . 1_556
H17 H70B 3.4372 no . 1_556
H18 O20 2.6314 no . 1_455
H18 H29A 2.6805 no . 1_455
H18 H50 3.1360 no . 1_445
H18 H51 3.1618 no . 1_445
H22A O68 3.3858 no . 1_656
H22A C17 3.4200 no . 1_655
H22A C30 3.3147 no . 1_545
H22A C70 3.5697 no . 1_656
H22A H17 2.7491 no . 1_655
H22A H30A 3.5457 no . 1_545
H22A H30B 3.4708 no . 1_545
H22A H30C 2.5125 no . 1_545
H22A H70B 2.7177 no . 1_656
H22A H71A 3.3874 no . 1_656
H22B C51 3.3029 no . 1_545
H22B C52 3.5657 no . 1_545
H22B H30A 3.4694 no . 1_545
H22B H30C 3.1585 no . 1_545
H22B H51 2.5474 no . 1_545
H22B H52 3.0852 no . 1_545
H23A O28 3.2847 no . 1_445
H23A C2 3.5741 no . 1_545
H23A C3 3.0552 no . 1_545
H23A H2 3.4446 no . 1_545
H23A H3 2.4784 no . 1_545
H23B O28 3.4336 no . 1_445
H23B C55 3.3788 no . 1_546
H23B C56 3.4473 no . 1_546
H23B C71 3.4549 no . 1_656
H23B H31A 2.9596 no . 1_445
H23B H55 3.0008 no . 1_546
H23B H56 3.1263 no . 1_546
H23B H70B 3.2470 no . 1_656
H23B H71A 2.4916 no . 1_656
H23C O24 2.8828 no . 1_545
H23C C2 3.2334 no . 1_545
H23C C3 3.3006 no . 1_545
H23C C56 3.3176 no . 1_546
H23C H2 2.9964 no . 1_545
H23C H3 3.1314 no . 1_545
H23C H30A 3.3606 no . 1_545
H23C H30C 2.9951 no . 1_545
H23C H55 3.1976 no . 1_546
H23C H56 2.6141 no . 1_546
H25 O68 3.3420 no . 1_656
H25 C17 3.3718 no . 1_655
H25 C69 3.3293 no . 1_656
H25 H17 2.7108 no . 1_655
H25 H69A 3.5414 no . 1_656
H25 H69B 2.7261 no . 1_656
H29A C2 2.9540 no . 1_655
H29A C3 3.1452 no . 1_655
H29A C17 3.4432 no . 1_655
H29A C18 3.1453 no . 1_655
H29A H2 2.5226 no . 1_655
H29A H3 2.8641 no . 1_655
H29A H17 3.2530 no . 1_655
H29A H18 2.6805 no . 1_655
H29A H44 3.3204 no . .
H29A H50 3.5669 no . 1_545
H29A H55 3.1479 no . 1_656
H29B C3 3.4346 no . 1_655
H29B C44 2.9890 no . .
H29B C45 2.9575 no . .
H29B H3 2.8508 no . 1_655
H29B H44 2.5757 no . .
H29B H45 2.5311 no . .
H30A C45 3.5058 no . .
H30A H8 3.4063 no . 1_665
H30A H9 3.0624 no . 1_665
H30A H22A 3.5457 no . 1_565
H30A H22B 3.4694 no . 1_565
H30A H23C 3.3606 no . 1_565
H30A H45 2.9591 no . .
H30B C8 2.9216 no . 1_665
H30B C9 3.3196 no . 1_665
H30B C18 3.4659 no . 1_665
H30B H8 2.3637 no . 1_665
H30B H9 3.1135 no . 1_665
H30B H22A 3.4708 no . 1_565
H30C C22 3.1544 no . 1_565
H30C C23 3.5017 no . 1_565
H30C H22A 2.5125 no . 1_565
H30C H22B 3.1585 no . 1_565
H30C H23C 2.9951 no . 1_565
H30C H56 3.2967 no . 1_556
H30C H70B 2.9013 no . 1_666
H31A C15 3.4417 no . 1_665
H31A C71 3.5462 no . 1_766
H31A H23B 2.9596 no . 1_665
H31A H55 3.5747 no . 1_656
H31A H63A 3.5586 no . 1_656
H31A H71A 2.8990 no . 1_766
H31A H71B 3.5285 no . 1_766
H31B O61 3.3813 no . 1_656
H31B C54 2.9908 no . 1_656
H31B C55 3.1535 no . 1_656
H31B C62 3.5285 no . 1_656
H31B H54 2.5569 no . 1_656
H31B H55 2.8576 no . 1_656
H31B H62B 2.9797 no . 1_656
H31B H63A 3.2905 no . 1_656
H31B H71A 3.4382 no . 1_766
H31C C62 3.2640 no . 1_656
H31C C63 3.5480 no . 1_656
H31C C70 3.4046 no . 1_666
H31C H57 3.5409 no . 1_556
H31C H62B 2.4570 no . 1_656
H31C H63A 3.0473 no . 1_656
H31C H70A 2.9867 no . 1_666
H31C H70B 3.1253 no . 1_666
H31C H70C 3.5736 no . 1_666
H42 C15 3.5889 no . 1_554
H42 H10 3.3489 no . 1_665
H42 H15 2.7816 no . 1_554
H42 H65 3.0511 no . 1_655
H42 H69A 3.1021 no . 1_655
H42 H71B 3.3888 no . 1_655
H43 O66 3.1956 no . 1_655
H43 C4 3.2995 no . 1_655
H43 C49 3.2191 no . 1_545
H43 C50 3.3445 no . 1_545
H43 C63 3.5019 no . 1_545
H43 C65 3.4209 no . 1_655
H43 H4 2.9061 no . 1_655
H43 H10 3.4457 no . 1_665
H43 H49 2.9127 no . 1_545
H43 H50 3.1779 no . 1_545
H43 H63A 3.3757 no . 1_545
H43 H63B 2.9898 no . 1_545
H43 H63C 3.5961 no . 1_545
H43 H65 2.7692 no . 1_655
H43 H71B 3.3353 no . 1_655
H44 C3 3.5734 no . 1_655
H44 C29 3.3695 no . .
H44 C50 2.9476 no . 1_545
H44 C51 3.4446 no . 1_545
H44 H3 3.4624 no . 1_655
H44 H29A 3.3204 no . .
H44 H29B 2.5757 no . .
H44 H50 2.5145 no . 1_545
H44 H51 3.4011 no . 1_545
H44 H63B 3.2370 no . 1_545
H45 O24 2.8286 no . .
H45 C1 3.3238 no . .
H45 C5 3.4082 no . .
H45 C6 3.0046 no . .
H45 C19 3.4022 no . .
H45 C24 2.9725 no . .
H45 C29 3.4314 no . .
H45 H6 3.0687 no . .
H45 H9 3.4922 no . 1_665
H45 H29B 2.5311 no . .
H45 H30A 2.9591 no . .
H46 C4 3.2352 no . .
H46 C5 3.0504 no . .
H46 H4 3.3731 no . .
H46 H5 3.0579 no . .
H46 H9 3.2919 no . 1_665
H48 C70 3.5877 no . 1_665
H48 C71 3.3456 no . 1_665
H48 H70C 2.7425 no . 1_665
H48 H71C 2.4213 no . 1_665
H49 O66 2.6592 no . 1_665
H49 C4 3.4465 no . 1_665
H49 C5 2.7885 no . 1_665
H49 C6 3.1671 no . 1_665
H49 C67 3.5295 no . 1_665
H49 H5 2.6328 no . 1_665
H49 H6 3.2680 no . 1_665
H49 H43 2.9127 no . 1_565
H49 H70C 3.2966 no . 1_665
H49 H71C 3.0202 no . 1_665
H50 C1 3.1023 no . 1_665
H50 C2 3.1419 no . 1_665
H50 C3 3.1301 no . 1_665
H50 C4 3.1188 no . 1_665
H50 C5 3.0983 no . 1_665
H50 C6 3.0815 no . 1_665
H50 C44 3.3125 no . 1_565
H50 H6 3.5903 no . 1_665
H50 H8 3.5504 no . 1_665
H50 H18 3.1360 no . 1_665
H50 H29A 3.5669 no . 1_565
H50 H43 3.1779 no . 1_565
H50 H44 2.5145 no . 1_565
H51 O20 2.4820 no . 1_565
H51 O21 3.5414 no . 1_565
H51 C12 3.5439 no . 1_565
H51 C20 3.0481 no . 1_565
H51 C22 3.3488 no . 1_565
H51 H8 3.2757 no . 1_665
H51 H12 2.7613 no . 1_565
H51 H18 3.1618 no . 1_665
H51 H22B 2.5474 no . 1_565
H51 H44 3.4011 no . 1_565
H52 C11 3.2328 no . 1_565
H52 H9 3.4628 no . 1_665
H52 H11 2.5300 no . 1_565
H52 H12 3.2902 no . 1_565
H52 H22B 3.0852 no . 1_565
H54 C16 3.4460 no . 1_554
H54 C31 3.5090 no . 1_454
H54 H16 3.3258 no . 1_554
H54 H31B 2.5569 no . 1_454
H55 O28 2.7468 no . 1_454
H55 C2 3.5370 no . 1_554
H55 C23 3.4722 no . 1_564
H55 C29 3.4342 no . 1_454
H55 C31 3.4840 no . 1_454
H55 H2 2.6146 no . 1_554
H55 H23B 3.0008 no . 1_564
H55 H23C 3.1976 no . 1_564
H55 H29A 3.1479 no . 1_454
H55 H31A 3.5747 no . 1_454
H55 H31B 2.8576 no . 1_454
H56 O24 2.3552 no . 1_554
H56 O26 3.0626 no . 1_554
H56 C23 3.3060 no . 1_564
H56 C24 3.0891 no . 1_554
H56 H2 3.1844 no . 1_554
H56 H23B 3.1263 no . 1_564
H56 H23C 2.6141 no . 1_564
H56 H30C 3.2967 no . 1_554
H56 H70B 3.4160 no . 1_665
H57 O26 2.8436 no . 1_554
H57 O60 2.7503 no . 1_655
H57 C69 3.4010 no . 1_655
H57 H31C 3.5409 no . 1_554
H57 H62B 2.9652 no . 1_655
H57 H69A 2.9146 no . 1_655
H57 H69B 2.9996 no . 1_655
H57 H70B 3.5134 no . 1_665
H57 H70C 3.1391 no . 1_665
H58 O60 2.6388 no . 1_655
H58 H10 3.1030 no . 1_665
H58 H62A 3.5986 no . 1_655
H58 H65 3.4896 no . 1_655
H58 H69A 3.3672 no . 1_655
H62A C10 3.5480 no . 1_565
H62A C11 2.9044 no . 1_565
H62A C12 3.4686 no . 1_565
H62A H6 3.4439 no . 1_565
H62A H11 2.5635 no . 1_565
H62A H12 3.5419 no . 1_565
H62A H58 3.5986 no . 1_455
H62A H70C 3.2306 no . 1_565
H62B C31 3.1488 no . 1_454
H62B C70 3.1555 no . 1_565
H62B H31B 2.9797 no . 1_454
H62B H31C 2.4570 no . 1_454
H62B H57 2.9652 no . 1_455
H62B H70A 2.8221 no . 1_565
H62B H70B 3.4758 no . 1_565
H62B H70C 2.7162 no . 1_565
H63A C31 3.4833 no . 1_454
H63A C43 3.5550 no . 1_565
H63A C71 3.2325 no . 1_665
H63A H15 3.3048 no . 1_564
H63A H31A 3.5586 no . 1_454
H63A H31B 3.2905 no . 1_454
H63A H31C 3.0473 no . 1_454
H63A H43 3.3757 no . 1_565
H63A H70A 3.5248 no . 1_565
H63A H71B 2.8074 no . 1_665
H63A H71C 2.8408 no . 1_665
H63B C43 3.0430 no . 1_565
H63B C44 3.1877 no . 1_565
H63B H12 3.5338 no . 1_565
H63B H43 2.9898 no . 1_565
H63B H44 3.2370 no . 1_565
H63C O64 2.7892 no . 1_565
H63C C42 3.4483 no . 1_565
H63C C43 3.3484 no . 1_565
H63C H5 3.4160 no . 1_565
H63C H6 3.4853 no . 1_565
H63C H16 3.5283 no . 1_564
H63C H43 3.5961 no . 1_565
H63C H70A 2.8668 no . 1_565
H63C H70C 3.5121 no . 1_565
H65 C4 3.3372 no . .
H65 C5 3.5015 no . .
H65 C42 3.4907 no . 1_455
H65 C43 3.3433 no . 1_455
H65 H4 2.6343 no . .
H65 H5 2.9713 no . .
H65 H10 3.2109 no . 1_565
H65 H42 3.0511 no . 1_455
H65 H43 2.7692 no . 1_455
H65 H58 3.4896 no . 1_455
H69A C14 3.3764 no . 1_454
H69A C15 3.3781 no . 1_454
H69A C57 3.1879 no . 1_455
H69A C58 3.4328 no . 1_455
H69A H14 2.7748 no . 1_454
H69A H15 2.7719 no . 1_454
H69A H25 3.5414 no . 1_454
H69A H42 3.1021 no . 1_455
H69A H57 2.9146 no . 1_455
H69A H58 3.3672 no . 1_455
H69B O26 3.2923 no . 1_454
H69B C25 3.4307 no . 1_454
H69B H16 3.5452 no . 1_554
H69B H17 3.4315 no . 1_554
H69B H25 2.7261 no . 1_454
H69B H57 2.9996 no . 1_455
H70A C16 3.0574 no . 1_554
H70A C62 3.4363 no . 1_545
H70A C63 3.4269 no . 1_545
H70A H16 2.3401 no . 1_554
H70A H17 3.4700 no . 1_554
H70A H31C 2.9867 no . 1_444
H70A H62B 2.8221 no . 1_545
H70A H63A 3.5248 no . 1_545
H70A H63C 2.8668 no . 1_545
H70B C22 3.5424 no . 1_454
H70B C56 3.5348 no . 1_445
H70B C57 3.5784 no . 1_445
H70B H16 3.3792 no . 1_554
H70B H17 3.4372 no . 1_554
H70B H22A 2.7177 no . 1_454
H70B H23B 3.2470 no . 1_454
H70B H30C 2.9013 no . 1_444
H70B H31C 3.1253 no . 1_444
H70B H56 3.4160 no . 1_445
H70B H57 3.5134 no . 1_445
H70B H62B 3.4758 no . 1_545
H70C C48 3.5295 no . 1_445
H70C C57 3.1613 no . 1_445
H70C C58 3.4895 no . 1_445
H70C C62 3.3671 no . 1_545
H70C H31C 3.5736 no . 1_444
H70C H48 2.7425 no . 1_445
H70C H49 3.2966 no . 1_445
H70C H57 3.1391 no . 1_445
H70C H62A 3.2306 no . 1_545
H70C H62B 2.7162 no . 1_545
H70C H63C 3.5121 no . 1_545
H71A C23 3.3827 no . 1_454
H71A C31 3.5951 no . 1_344
H71A H14 3.2984 no . 1_454
H71A H15 3.3215 no . 1_454
H71A H22A 3.3874 no . 1_454
H71A H23B 2.4916 no . 1_454
H71A H31A 2.8990 no . 1_344
H71A H31B 3.4382 no . 1_344
H71B C14 3.4726 no . 1_454
H71B C15 3.0425 no . 1_454
H71B H14 3.1772 no . 1_454
H71B H15 2.3115 no . 1_454
H71B H31A 3.5285 no . 1_344
H71B H42 3.3888 no . 1_455
H71B H43 3.3353 no . 1_455
H71B H63A 2.8074 no . 1_445
H71C C48 2.9398 no . 1_445
H71C C49 3.2616 no . 1_445
H71C H48 2.4213 no . 1_445
H71C H49 3.0202 no . 1_445
H71C H63A 2.8408 no . 1_445

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

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



#==============================================================================
#     End of CIF
#==============================================================================
