# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_ablattico
_database_code_depnum_ccdc_archive 'CCDC 1450640'
_audit_update_record             
;
2016-02-12 deposited with the CCDC.
2016-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(c58 H62 O10 P2), 2(C3 H6 O3), (C6 H14)'
_chemical_formula_sum            'C70 H88 O16 P2'
_chemical_formula_weight         1247.34

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

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

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

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

_cell_length_a                   14.6000(10)
_cell_length_b                   17.9030(10)
_cell_length_c                   23.642(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6179.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    243
_cell_measurement_theta_min      1.427
_cell_measurement_theta_max      26.433

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.142

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Bruker Apex-II SADABS'
_exptl_special_details           
;

 The calculated molar mass, density and absorption coefficient include 
four hexane molecules per cell which do not 
appear in the final files because of the  refinements
carried out with data subjected to SQUEEZE.
See "_refine_special_details" below.

;


_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75468
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.427
_diffrn_reflns_theta_max         26.433
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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
_reflns_number_total             12686
_reflns_number_gt                9918
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Apex II (2008)'
_computing_cell_refinement       'Apex II(2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SIR97 (Giacovazzo and co., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.6'
_computing_publication_material  
'SHELXL and WINGX (Farrugia, J. App. Cryst.2012, 45, 849-854'

_refine_special_details          SQUEEZE




_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1955P)²+1.1850P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3730 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.13(4)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         12686
_refine_ls_number_parameters     729
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.2523
_refine_ls_wR_factor_gt          0.2274
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1A P 0.82415(10) 0.31778(7) 0.84853(6) 0.0365(3) Uani 1 1 d . . . . .
P1B P 0.82116(10) 0.69249(7) 0.85546(6) 0.0363(3) Uani 1 1 d . . . . .
O1A O 0.7600(3) 0.2688(2) 0.80771(16) 0.0423(9) Uani 1 1 d . . . . .
O2A O 0.7583(3) 0.36905(19) 0.88443(16) 0.0358(8) Uani 1 1 d . . . . .
O3A O 0.8953(3) 0.3590(2) 0.81789(19) 0.0492(10) Uani 1 1 d . . . . .
O1B O 0.7555(3) 0.6367(2) 0.88844(15) 0.0349(8) Uani 1 1 d . . . . .
O2B O 0.7587(3) 0.7403(2) 0.81410(16) 0.0419(9) Uani 1 1 d . . . . .
O3B O 0.8982(3) 0.6558(2) 0.82720(19) 0.0479(10) Uani 1 1 d . . . . .
O1C O 0.7874(4) 0.7352(2) 0.61228(17) 0.0494(11) Uani 1 1 d . . . . .
O2C O 0.7985(3) 0.6418(2) 0.54178(16) 0.0445(10) Uani 1 1 d . . . . .
O1D O 0.7946(4) 0.3759(2) 0.53802(17) 0.0568(13) Uani 1 1 d . . . . .
O2D O 0.7833(4) 0.2800(2) 0.60631(18) 0.0619(14) Uani 1 1 d . . . . .
C1A C 0.6131(5) 0.3603(4) 0.7024(3) 0.0486(15) Uani 1 1 d . . . . .
H1A H 0.5581 0.3886 0.7010 0.058 Uiso 1 1 calc R U . . .
C2A C 0.6467(4) 0.3384(3) 0.7556(2) 0.0397(13) Uani 1 1 d . . . . .
C3A C 0.7277(5) 0.2967(3) 0.7550(2) 0.0447(14) Uani 1 1 d . . . . .
C4A C 0.7752(5) 0.2764(3) 0.7073(3) 0.0482(15) Uani 1 1 d . . . . .
C5A C 0.7370(5) 0.3019(3) 0.6561(3) 0.0521(16) Uani 1 1 d . . . . .
C6A C 0.6558(5) 0.3430(3) 0.6527(3) 0.0502(15) Uani 1 1 d . . . . .
C7A C 0.8622(6) 0.2299(4) 0.7099(3) 0.0606(19) Uani 1 1 d . . . . .
H7A1 H 0.9156 0.2627 0.7068 0.091 Uiso 1 1 calc R U . . .
H7A2 H 0.8626 0.1940 0.6786 0.091 Uiso 1 1 calc R U . . .
H7A3 H 0.8645 0.2029 0.7459 0.091 Uiso 1 1 calc R U . . .
C8A C 0.6025(4) 0.3625(3) 0.8108(2) 0.0394(12) Uani 1 1 d . . . . .
H8A H 0.6199 0.3243 0.8397 0.047 Uiso 1 1 calc R U . . .
C9A C 0.4971(5) 0.3650(4) 0.8097(3) 0.0543(17) Uani 1 1 d . . . . .
H9A1 H 0.4774 0.4028 0.7816 0.065 Uiso 1 1 calc R U . . .
H9A2 H 0.4739 0.3159 0.7970 0.065 Uiso 1 1 calc R U . . .
C10A C 0.4541(5) 0.3834(4) 0.8655(3) 0.0583(18) Uani 1 1 d . . . . .
H10A H 0.4661 0.3418 0.8922 0.070 Uiso 1 1 calc R U . . .
H10B H 0.4838 0.4286 0.8810 0.070 Uiso 1 1 calc R U . . .
C11A C 0.3521(5) 0.3966(4) 0.8626(4) 0.0626(19) Uani 1 1 d . . . . .
H11A H 0.3394 0.4373 0.8360 0.094 Uiso 1 1 calc R U . . .
H11B H 0.3291 0.4100 0.9002 0.094 Uiso 1 1 calc R U . . .
H11C H 0.3215 0.3510 0.8495 0.094 Uiso 1 1 calc R U . . .
C12A C 0.8565(4) 0.2474(3) 0.8977(2) 0.0371(12) Uani 1 1 d . . . . .
C13A C 0.9080(5) 0.1875(4) 0.8784(3) 0.0494(15) Uani 1 1 d . . . . .
H13A H 0.9288 0.1865 0.8403 0.059 Uiso 1 1 calc R U . . .
C14A C 0.9290(5) 0.1293(4) 0.9142(3) 0.0500(15) Uani 1 1 d . . . . .
H14A H 0.9666 0.0895 0.9013 0.060 Uiso 1 1 calc R U . . .
C15A C 0.8954(5) 0.1288(3) 0.9694(3) 0.0533(16) Uani 1 1 d . . . . .
H15A H 0.9073 0.0876 0.9936 0.064 Uiso 1 1 calc R U . . .
C16A C 0.8448(5) 0.1886(4) 0.9886(3) 0.0523(15) Uani 1 1 d . . . . .
H16A H 0.8229 0.1890 1.0264 0.063 Uiso 1 1 calc R U . . .
C17A C 0.8257(5) 0.2482(3) 0.9531(2) 0.0451(13) Uani 1 1 d . . . . .
H17A H 0.7915 0.2895 0.9668 0.054 Uiso 1 1 calc R U . . .
C1B C 0.6093(3) 0.5032(3) 0.8129(2) 0.0374(11) Uani 1 1 d . . . . .
H1B H 0.5588 0.5033 0.7876 0.045 Uiso 1 1 calc R U . . .
C2B C 0.6442(4) 0.5715(3) 0.8313(2) 0.0347(11) Uani 1 1 d . . . . .
C3B C 0.7214(4) 0.5698(3) 0.8657(2) 0.0299(10) Uani 1 1 d . . . . .
C4B C 0.7638(3) 0.5035(3) 0.8826(2) 0.0317(10) Uani 1 1 d . . . . .
C5B C 0.7219(4) 0.4372(3) 0.8640(2) 0.0328(11) Uani 1 1 d . . . . .
C6B C 0.6447(4) 0.4356(3) 0.8299(2) 0.0341(11) Uani 1 1 d . . . . .
C7B C 0.8471(3) 0.5025(3) 0.9191(2) 0.0379(11) Uani 1 1 d . . . . .
H7B1 H 0.8380 0.4675 0.9504 0.057 Uiso 1 1 calc R U . . .
H7B2 H 0.8580 0.5527 0.9343 0.057 Uiso 1 1 calc R U . . .
H7B3 H 0.9001 0.4868 0.8966 0.057 Uiso 1 1 calc R U . . .
C8B C 0.6021(4) 0.6469(3) 0.8139(2) 0.0388(12) Uani 1 1 d . . . . .
H8B H 0.6171 0.6841 0.8440 0.047 Uiso 1 1 calc R U . . .
C9B C 0.4968(4) 0.6429(4) 0.8086(3) 0.0479(15) Uani 1 1 d . . . . .
H9B1 H 0.4736 0.6921 0.7960 0.058 Uiso 1 1 calc R U . . .
H9B2 H 0.4808 0.6059 0.7791 0.058 Uiso 1 1 calc R U . . .
C10B C 0.4484(4) 0.6213(4) 0.8637(3) 0.0525(16) Uani 1 1 d . . . . .
H10C H 0.4754 0.5745 0.8785 0.063 Uiso 1 1 calc R U . . .
H10D H 0.4584 0.6610 0.8922 0.063 Uiso 1 1 calc R U . . .
C11B C 0.3457(5) 0.6104(4) 0.8548(3) 0.0566(17) Uani 1 1 d . . . . .
H11D H 0.3183 0.6573 0.8418 0.085 Uiso 1 1 calc R U . . .
H11E H 0.3172 0.5954 0.8906 0.085 Uiso 1 1 calc R U . . .
H11F H 0.3356 0.5714 0.8264 0.085 Uiso 1 1 calc R U . . .
C12B C 0.8450(4) 0.7599(3) 0.9088(2) 0.0400(13) Uani 1 1 d . . . . .
C13B C 0.8012(6) 0.7605(4) 0.9599(3) 0.0556(18) Uani 1 1 d . . . . .
H13B H 0.7591 0.7221 0.9693 0.067 Uiso 1 1 calc R U . . .
C14B C 0.8189(7) 0.8181(4) 0.9979(3) 0.071(2) Uani 1 1 d . . . . .
H14B H 0.7895 0.8184 1.0337 0.085 Uiso 1 1 calc R U . . .
C15B C 0.8771(7) 0.8729(4) 0.9845(3) 0.068(2) Uani 1 1 d . . . . .
H15B H 0.8882 0.9119 1.0109 0.081 Uiso 1 1 calc R U . . .
C16B C 0.9209(6) 0.8740(4) 0.9334(3) 0.066(2) Uani 1 1 d . . . . .
H16B H 0.9619 0.9135 0.9245 0.079 Uiso 1 1 calc R U . . .
C17B C 0.9055(6) 0.8181(4) 0.8951(3) 0.0578(18) Uani 1 1 d . . . . .
H17B H 0.9356 0.8186 0.8595 0.069 Uiso 1 1 calc R U . . .
C1C C 0.6146(4) 0.6528(3) 0.7063(3) 0.0432(13) Uani 1 1 d . . . . .
H1C H 0.5595 0.6247 0.7038 0.052 Uiso 1 1 calc R U . . .
C2C C 0.6607(4) 0.6738(3) 0.6568(2) 0.0436(13) Uani 1 1 d . . . . .
C3C C 0.7415(4) 0.7128(3) 0.6613(2) 0.0415(13) Uani 1 1 d . . . . .
C4C C 0.7776(5) 0.7351(3) 0.7129(3) 0.0441(14) Uani 1 1 d . . . . .
C5C C 0.7274(4) 0.7134(3) 0.7614(2) 0.0376(12) Uani 1 1 d . . . . .
C6C C 0.6487(4) 0.6725(3) 0.7588(2) 0.0413(13) Uani 1 1 d . . . . .
C7C C 0.8614(6) 0.7816(4) 0.7179(3) 0.0574(18) Uani 1 1 d . . . . .
H7C1 H 0.8861 0.7915 0.6800 0.086 Uiso 1 1 calc R U . . .
H7C2 H 0.9073 0.7550 0.7404 0.086 Uiso 1 1 calc R U . . .
H7C3 H 0.8462 0.8290 0.7363 0.086 Uiso 1 1 calc R U . . .
C8C C 0.6255(5) 0.6509(4) 0.5985(3) 0.0509(16) Uani 1 1 d . . . . .
H8C H 0.6501 0.6888 0.5714 0.061 Uiso 1 1 calc R U . . .
C9C C 0.5215(5) 0.6546(5) 0.5933(3) 0.067(2) Uani 1 1 d . . . . .
H9C1 H 0.4999 0.7034 0.6078 0.080 Uiso 1 1 calc R U . . .
H9C2 H 0.4940 0.6150 0.6171 0.080 Uiso 1 1 calc R U . . .
C10C C 0.4890(6) 0.6450(6) 0.5326(4) 0.081(3) Uani 1 1 d . . . . .
H10E H 0.5012 0.5932 0.5199 0.097 Uiso 1 1 calc R U . . .
H10F H 0.5229 0.6796 0.5076 0.097 Uiso 1 1 calc R U . . .
C11C C 0.3869(7) 0.6611(8) 0.5291(5) 0.123(5) Uani 1 1 d . . . . .
H11G H 0.3729 0.7062 0.5510 0.184 Uiso 1 1 calc R U . . .
H11H H 0.3526 0.6187 0.5446 0.184 Uiso 1 1 calc R U . . .
H11I H 0.3695 0.6689 0.4895 0.184 Uiso 1 1 calc R U . . .
C12C C 0.8441(4) 0.6802(3) 0.5855(2) 0.0441(13) Uani 1 1 d . . . . .
H12A H 0.8991 0.7050 0.5698 0.053 Uiso 1 1 calc R U . . .
H12B H 0.8649 0.6438 0.6143 0.053 Uiso 1 1 calc R U . . .
C1D C 0.6275(4) 0.5080(4) 0.5946(2) 0.0510(15) Uani 1 1 d . . . . .
H1D H 0.5700 0.5071 0.6134 0.061 Uiso 1 1 calc R U . . .
C2D C 0.6677(5) 0.4420(4) 0.5804(2) 0.0506(16) Uani 1 1 d . . . . .
C3D C 0.7526(5) 0.4432(4) 0.5547(2) 0.0472(15) Uani 1 1 d . . . . .
C4D C 0.7981(4) 0.5083(3) 0.5410(2) 0.0425(12) Uani 1 1 d . . . . .
C5D C 0.7551(4) 0.5761(3) 0.5559(2) 0.0430(13) Uani 1 1 d . . . . .
C6D C 0.6682(4) 0.5781(3) 0.5822(2) 0.0425(13) Uani 1 1 d . . . . .
C7D C 0.8881(4) 0.5090(4) 0.5096(3) 0.0496(14) Uani 1 1 d . . . . .
H7D1 H 0.9009 0.5597 0.4961 0.074 Uiso 1 1 calc R U . . .
H7D2 H 0.8847 0.4749 0.4772 0.074 Uiso 1 1 calc R U . . .
H7D3 H 0.9373 0.4929 0.5350 0.074 Uiso 1 1 calc R U . . .
C8D C 0.6203(6) 0.3669(4) 0.5945(3) 0.063(2) Uani 1 1 d . . . . .
H8D H 0.6391 0.3287 0.5659 0.076 Uiso 1 1 calc R U . . .
C9D C 0.5141(6) 0.3759(6) 0.5927(4) 0.078(3) Uani 1 1 d D . . . .
H9D1 H 0.4976 0.4073 0.6257 0.094 Uiso 1 1 calc R U . . .
H9D2 H 0.5004 0.4060 0.5587 0.094 Uiso 1 1 calc R U . . .
C10D C 0.4501(13) 0.3144(9) 0.5924(9) 0.195(9) Uiso 1 1 d D . . . .
H10G H 0.3878 0.3323 0.6017 0.234 Uiso 1 1 calc R U . . .
H10H H 0.4683 0.2764 0.6206 0.234 Uiso 1 1 calc R U . . .
C11D C 0.4521(13) 0.2798(10) 0.5304(8) 0.163 Uiso 1 1 d . U . . .
H11J H 0.4790 0.3159 0.5041 0.245 Uiso 1 1 calc R U . . .
H11K H 0.3895 0.2680 0.5184 0.245 Uiso 1 1 calc R U . . .
H11L H 0.4890 0.2340 0.5305 0.245 Uiso 1 1 calc R U . . .
C12D C 0.8397(6) 0.3352(3) 0.5809(3) 0.0535(17) Uani 1 1 d . . . . .
H12C H 0.8609 0.3703 0.6105 0.064 Uiso 1 1 calc R U . . .
H12D H 0.8944 0.3107 0.5645 0.064 Uiso 1 1 calc R U . . .
C1X C 0.9761(4) 0.4652(3) 0.7058(3) 0.0472(14) Uani 1 1 d . . . . .
C2X C 0.9110(4) 0.5179(3) 0.7354(3) 0.0445(13) Uani 1 1 d . . . . .
H2X H 0.9131 0.5083 0.7770 0.053 Uiso 1 1 calc R U . . .
C3X C 0.8165(4) 0.5040(4) 0.7142(3) 0.0596(16) Uani 1 1 d . . . . .
H3X1 H 0.7757 0.5437 0.7277 0.089 Uiso 1 1 calc R U . . .
H3X2 H 0.7948 0.4557 0.7283 0.089 Uiso 1 1 calc R U . . .
H3X3 H 0.8168 0.5035 0.6728 0.089 Uiso 1 1 calc R U . . .
O1X O 1.0267(4) 0.4831(3) 0.6678(2) 0.0756(17) Uani 1 1 d . . . . .
O2X O 0.9735(4) 0.3949(3) 0.7212(2) 0.0609(13) Uani 1 1 d . . . . .
O3X O 0.9416(5) 0.5930(2) 0.7243(2) 0.0678(15) Uani 1 1 d . . . . .
H3X H 0.9596 0.6127 0.7545 0.102 Uiso 1 1 calc R U . . .
C1Y C 1.3536(8) 0.5482(7) 0.6971(5) 0.096(3) Uani 1 1 d . . . . .
C2Y C 1.2638(10) 0.5058(7) 0.6968(8) 0.149(5) Uiso 1 1 d D . . . .
H2Y H 1.2638 0.4870 0.7366 0.179 Uiso 1 1 calc R U . . .
C3Y C 1.2705(14) 0.4342(10) 0.6665(9) 0.205(8) Uani 1 1 d D . . . .
H3Y1 H 1.3304 0.4115 0.6739 0.307 Uiso 1 1 calc R U . . .
H3Y2 H 1.2220 0.4005 0.6795 0.307 Uiso 1 1 calc R U . . .
H3Y3 H 1.2636 0.4429 0.6257 0.307 Uiso 1 1 calc R U . . .
O1Y O 1.3357(10) 0.6148(8) 0.6909(5) 0.194(6) Uani 1 1 d . . . . .
O2Y O 1.4276(5) 0.5114(6) 0.6996(4) 0.126(3) Uani 1 1 d . . . . .
O3Y O 1.1940(7) 0.5616(6) 0.7014(5) 0.158(3) Uani 1 1 d D . . . .
H3Y H 1.1499 0.5503 0.6802 0.237 Uiso 1 1 calc R U . . .
HO2X H 0.9235 0.3863 0.7393 0.100 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1A O3A 1.466(5) . ?
P1A O2A 1.578(4) . ?
P1A O1A 1.605(4) . ?
P1A C12A 1.777(6) . ?
P1B O3B 1.464(5) . ?
P1B O2B 1.587(4) . ?
P1B O1B 1.589(4) . ?
P1B C12B 1.780(6) . ?
O1A C3A 1.423(7) . ?
O2A C5B 1.415(6) . ?
O1B C3B 1.403(6) . ?
O2B C5C 1.412(7) . ?
O1C C3C 1.398(7) . ?
O1C C12C 1.434(8) . ?
O2C C5D 1.376(7) . ?
O2C C12C 1.410(7) . ?
O1D C12D 1.411(8) . ?
O1D C3D 1.408(8) . ?
O2D C5A 1.413(8) . ?
O2D C12D 1.419(9) . ?
C1A C6A 1.367(10) . ?
C1A C2A 1.405(8) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.398(9) . ?
C2A C8A 1.520(8) . ?
C3A C4A 1.374(9) . ?
C4A C5A 1.409(9) . ?
C4A C7A 1.520(11) . ?
C5A C6A 1.397(11) . ?
C6A C8D 1.530(9) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A C6B 1.515(7) . ?
C8A C9A 1.541(9) . ?
C8A H8A 1.0000 . ?
C9A C10A 1.497(10) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A C11A 1.510(11) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C13A 1.388(8) . ?
C12A C17A 1.385(8) . ?
C13A C14A 1.377(9) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.394(10) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.377(9) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.385(9) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C1B C6B 1.376(8) . ?
C1B C2B 1.394(8) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.391(8) . ?
C2B C8B 1.539(8) . ?
C3B C4B 1.398(7) . ?
C4B C5B 1.407(7) . ?
C4B C7B 1.491(7) . ?
C5B C6B 1.385(8) . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B C6C 1.541(8) . ?
C8B C9B 1.544(9) . ?
C8B H8B 1.0000 . ?
C9B C10B 1.531(9) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B C11B 1.527(9) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B C13B 1.366(9) . ?
C12B C17B 1.403(8) . ?
C13B C14B 1.392(9) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.337(11) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.365(11) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.369(9) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
C1C C2C 1.402(9) . ?
C1C C6C 1.383(9) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.375(9) . ?
C2C C8C 1.526(9) . ?
C3C C4C 1.387(9) . ?
C4C C5C 1.415(8) . ?
C4C C7C 1.485(10) . ?
C5C C6C 1.362(9) . ?
C7C H7C1 0.9800 . ?
C7C H7C2 0.9800 . ?
C7C H7C3 0.9800 . ?
C8C C6D 1.495(9) . ?
C8C C9C 1.525(10) . ?
C8C H8C 1.0000 . ?
C9C C10C 1.520(11) . ?
C9C H9C1 0.9900 . ?
C9C H9C2 0.9900 . ?
C10C C11C 1.521(13) . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C11C H11G 0.9800 . ?
C11C H11H 0.9800 . ?
C11C H11I 0.9800 . ?
C12C H12A 0.9900 . ?
C12C H12B 0.9900 . ?
C1D C2D 1.362(10) . ?
C1D C6D 1.420(9) . ?
C1D H1D 0.9500 . ?
C2D C3D 1.381(10) . ?
C2D C8D 1.548(9) . ?
C3D C4D 1.380(9) . ?
C4D C5D 1.412(9) . ?
C4D C7D 1.509(8) . ?
C5D C6D 1.414(9) . ?
C7D H7D1 0.9800 . ?
C7D H7D2 0.9800 . ?
C7D H7D3 0.9800 . ?
C8D C9D 1.560(13) . ?
C8D H8D 1.0000 . ?
C9D C10D 1.443(4) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D C11D 1.59(2) . ?
C10D H10G 0.9900 . ?
C10D H10H 0.9900 . ?
C11D H11J 0.9800 . ?
C11D H11K 0.9800 . ?
C11D H11L 0.9800 . ?
C12D H12C 0.9900 . ?
C12D H12D 0.9900 . ?
C1X O1X 1.208(8) . ?
C1X O2X 1.309(7) . ?
C1X C2X 1.510(8) . ?
C2X O3X 1.441(7) . ?
C2X C3X 1.489(9) . ?
C2X H2X 1.0000 . ?
C3X H3X1 0.9800 . ?
C3X H3X2 0.9800 . ?
C3X H3X3 0.9800 . ?
O2X HO2X 0.860(5) . ?
O3X H3X 0.8400 . ?
C1Y O1Y 1.229(15) . ?
C1Y O2Y 1.267(14) . ?
C1Y C2Y 1.515(19) . ?
C2Y O3Y 1.430(4) . ?
C2Y C3Y 1.473(4) . ?
C2Y H2Y 1.0000 . ?
C3Y H3Y1 0.9800 . ?
C3Y H3Y2 0.9800 . ?
C3Y H3Y3 0.9800 . ?
O3Y H3Y 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3A P1A O2A 113.9(2) . . ?
O3A P1A O1A 113.0(2) . . ?
O2A P1A O1A 106.6(2) . . ?
O3A P1A C12A 119.4(3) . . ?
O2A P1A C12A 102.9(2) . . ?
O1A P1A C12A 99.3(2) . . ?
O3B P1B O2B 113.7(2) . . ?
O3B P1B O1B 113.9(2) . . ?
O2B P1B O1B 107.1(2) . . ?
O3B P1B C12B 118.5(3) . . ?
O2B P1B C12B 100.6(2) . . ?
O1B P1B C12B 101.3(2) . . ?
C3A O1A P1A 121.9(3) . . ?
C5B O2A P1A 123.1(3) . . ?
C3B O1B P1B 124.2(3) . . ?
C5C O2B P1B 123.1(3) . . ?
C3C O1C C12C 116.5(4) . . ?
C5D O2C C12C 117.2(4) . . ?
C12D O1D C3D 116.3(4) . . ?
C5A O2D C12D 115.9(4) . . ?
C6A C1A C2A 123.1(7) . . ?
C6A C1A H1A 118.4 . . ?
C2A C1A H1A 118.4 . . ?
C1A C2A C3A 115.9(6) . . ?
C1A C2A C8A 122.7(6) . . ?
C3A C2A C8A 121.3(5) . . ?
C4A C3A C2A 125.2(6) . . ?
C4A C3A O1A 117.3(6) . . ?
C2A C3A O1A 117.4(5) . . ?
C3A C4A C5A 114.8(6) . . ?
C3A C4A C7A 122.3(6) . . ?
C5A C4A C7A 122.9(6) . . ?
C6A C5A C4A 123.8(6) . . ?
C6A C5A O2D 120.2(6) . . ?
C4A C5A O2D 115.9(7) . . ?
C1A C6A C5A 117.2(6) . . ?
C1A C6A C8D 123.7(7) . . ?
C5A C6A C8D 119.1(7) . . ?
C4A C7A H7A1 109.5 . . ?
C4A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C4A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C6B C8A C9A 112.7(5) . . ?
C6B C8A C2A 109.2(5) . . ?
C9A C8A C2A 114.8(5) . . ?
C6B C8A H8A 106.5 . . ?
C9A C8A H8A 106.5 . . ?
C2A C8A H8A 106.5 . . ?
C10A C9A C8A 114.3(6) . . ?
C10A C9A H9A1 108.7 . . ?
C8A C9A H9A1 108.7 . . ?
C10A C9A H9A2 108.7 . . ?
C8A C9A H9A2 108.7 . . ?
H9A1 C9A H9A2 107.6 . . ?
C11A C10A C9A 114.0(7) . . ?
C11A C10A H10A 108.8 . . ?
C9A C10A H10A 108.8 . . ?
C11A C10A H10B 108.8 . . ?
C9A C10A H10B 108.8 . . ?
H10A C10A H10B 107.7 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C13A C12A C17A 119.6(6) . . ?
C13A C12A P1A 118.5(5) . . ?
C17A C12A P1A 121.7(5) . . ?
C14A C13A C12A 120.2(6) . . ?
C14A C13A H13A 119.9 . . ?
C12A C13A H13A 119.9 . . ?
C13A C14A C15A 120.1(6) . . ?
C13A C14A H14A 119.9 . . ?
C15A C14A H14A 119.9 . . ?
C16A C15A C14A 119.5(6) . . ?
C16A C15A H15A 120.3 . . ?
C14A C15A H15A 120.3 . . ?
C17A C16A C15A 120.5(6) . . ?
C17A C16A H16A 119.8 . . ?
C15A C16A H16A 119.8 . . ?
C16A C17A C12A 120.0(6) . . ?
C16A C17A H17A 120.0 . . ?
C12A C17A H17A 120.0 . . ?
C6B C1B C2B 122.9(5) . . ?
C6B C1B H1B 118.6 . . ?
C2B C1B H1B 118.6 . . ?
C1B C2B C3B 117.4(5) . . ?
C1B C2B C8B 122.7(5) . . ?
C3B C2B C8B 119.9(5) . . ?
C4B C3B C2B 123.0(5) . . ?
C4B C3B O1B 117.3(4) . . ?
C2B C3B O1B 119.5(4) . . ?
C3B C4B C5B 115.7(4) . . ?
C3B C4B C7B 122.4(5) . . ?
C5B C4B C7B 121.8(5) . . ?
C6B C5B C4B 123.6(5) . . ?
C6B C5B O2A 119.1(5) . . ?
C4B C5B O2A 117.2(5) . . ?
C1B C6B C5B 117.2(5) . . ?
C1B C6B C8A 121.3(5) . . ?
C5B C6B C8A 121.5(5) . . ?
C4B C7B H7B1 109.5 . . ?
C4B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C4B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C6C C8B C9B 112.6(5) . . ?
C6C C8B C2B 108.1(4) . . ?
C9B C8B C2B 112.2(5) . . ?
C6C C8B H8B 107.9 . . ?
C9B C8B H8B 107.9 . . ?
C2B C8B H8B 107.9 . . ?
C10B C9B C8B 113.7(5) . . ?
C10B C9B H9B1 108.8 . . ?
C8B C9B H9B1 108.8 . . ?
C10B C9B H9B2 108.8 . . ?
C8B C9B H9B2 108.8 . . ?
H9B1 C9B H9B2 107.7 . . ?
C11B C10B C9B 111.6(6) . . ?
C11B C10B H10C 109.3 . . ?
C9B C10B H10C 109.3 . . ?
C11B C10B H10D 109.3 . . ?
C9B C10B H10D 109.3 . . ?
H10C C10B H10D 108.0 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13B C12B C17B 119.5(6) . . ?
C13B C12B P1B 122.7(5) . . ?
C17B C12B P1B 117.5(5) . . ?
C12B C13B C14B 119.3(6) . . ?
C12B C13B H13B 120.3 . . ?
C14B C13B H13B 120.3 . . ?
C15B C14B C13B 120.5(6) . . ?
C15B C14B H14B 119.7 . . ?
C13B C14B H14B 119.7 . . ?
C16B C15B C14B 121.2(6) . . ?
C16B C15B H15B 119.4 . . ?
C14B C15B H15B 119.4 . . ?
C15B C16B C17B 119.9(6) . . ?
C15B C16B H16B 120.1 . . ?
C17B C16B H16B 120.1 . . ?
C16B C17B C12B 119.5(6) . . ?
C16B C17B H17B 120.2 . . ?
C12B C17B H17B 120.2 . . ?
C2C C1C C6C 120.5(6) . . ?
C2C C1C H1C 119.7 . . ?
C6C C1C H1C 119.7 . . ?
C3C C2C C1C 118.9(5) . . ?
C3C C2C C8C 119.7(6) . . ?
C1C C2C C8C 121.4(6) . . ?
C2C C3C C4C 122.7(5) . . ?
C2C C3C O1C 119.5(5) . . ?
C4C C3C O1C 117.7(6) . . ?
C3C C4C C5C 115.9(6) . . ?
C3C C4C C7C 122.9(6) . . ?
C5C C4C C7C 121.2(6) . . ?
C6C C5C C4C 123.2(5) . . ?
C6C C5C O2B 119.8(5) . . ?
C4C C5C O2B 116.9(5) . . ?
C5C C6C C1C 118.8(6) . . ?
C5C C6C C8B 119.6(5) . . ?
C1C C6C C8B 121.6(6) . . ?
C4C C7C H7C1 109.5 . . ?
C4C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C4C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
C6D C8C C2C 109.0(5) . . ?
C6D C8C C9C 115.6(7) . . ?
C2C C8C C9C 113.3(6) . . ?
C6D C8C H8C 106.0 . . ?
C2C C8C H8C 106.0 . . ?
C9C C8C H8C 106.0 . . ?
C8C C9C C10C 112.4(7) . . ?
C8C C9C H9C1 109.1 . . ?
C10C C9C H9C1 109.1 . . ?
C8C C9C H9C2 109.1 . . ?
C10C C9C H9C2 109.1 . . ?
H9C1 C9C H9C2 107.8 . . ?
C9C C10C C11C 109.6(9) . . ?
C9C C10C H10E 109.7 . . ?
C11C C10C H10E 109.7 . . ?
C9C C10C H10F 109.7 . . ?
C11C C10C H10F 109.7 . . ?
H10E C10C H10F 108.2 . . ?
C10C C11C H11G 109.5 . . ?
C10C C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
C10C C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
O2C C12C O1C 112.7(5) . . ?
O2C C12C H12A 109.1 . . ?
O1C C12C H12A 109.1 . . ?
O2C C12C H12B 109.1 . . ?
O1C C12C H12B 109.1 . . ?
H12A C12C H12B 107.8 . . ?
C2D C1D C6D 122.4(6) . . ?
C2D C1D H1D 118.8 . . ?
C6D C1D H1D 118.8 . . ?
C1D C2D C3D 118.8(6) . . ?
C1D C2D C8D 120.5(7) . . ?
C3D C2D C8D 120.7(7) . . ?
C2D C3D C4D 123.3(6) . . ?
C2D C3D O1D 120.0(6) . . ?
C4D C3D O1D 116.6(6) . . ?
C3D C4D C5D 117.0(5) . . ?
C3D C4D C7D 122.8(6) . . ?
C5D C4D C7D 120.1(6) . . ?
O2C C5D C4D 118.0(6) . . ?
O2C C5D C6D 119.9(5) . . ?
C4D C5D C6D 122.0(6) . . ?
C5D C6D C1D 116.4(6) . . ?
C5D C6D C8C 120.6(6) . . ?
C1D C6D C8C 122.9(6) . . ?
C4D C7D H7D1 109.5 . . ?
C4D C7D H7D2 109.5 . . ?
H7D1 C7D H7D2 109.5 . . ?
C4D C7D H7D3 109.5 . . ?
H7D1 C7D H7D3 109.5 . . ?
H7D2 C7D H7D3 109.5 . . ?
C9D C8D C6A 113.0(7) . . ?
C9D C8D C2D 110.4(8) . . ?
C6A C8D C2D 106.6(5) . . ?
C9D C8D H8D 108.9 . . ?
C6A C8D H8D 108.9 . . ?
C2D C8D H8D 108.9 . . ?
C10D C9D C8D 124.3(12) . . ?
C10D C9D H9D1 106.2 . . ?
C8D C9D H9D1 106.2 . . ?
C10D C9D H9D2 106.2 . . ?
C8D C9D H9D2 106.2 . . ?
H9D1 C9D H9D2 106.4 . . ?
C9D C10D C11D 106.9(14) . . ?
C9D C10D H10G 110.3 . . ?
C11D C10D H10G 110.3 . . ?
C9D C10D H10H 110.3 . . ?
C11D C10D H10H 110.3 . . ?
H10G C10D H10H 108.6 . . ?
C10D C11D H11J 109.5 . . ?
C10D C11D H11K 109.5 . . ?
H11J C11D H11K 109.5 . . ?
C10D C11D H11L 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
O1D C12D O2D 113.1(6) . . ?
O1D C12D H12C 109.0 . . ?
O2D C12D H12C 109.0 . . ?
O1D C12D H12D 109.0 . . ?
O2D C12D H12D 109.0 . . ?
H12C C12D H12D 107.8 . . ?
O1X C1X O2X 118.6(6) . . ?
O1X C1X C2X 124.3(6) . . ?
O2X C1X C2X 117.0(5) . . ?
O3X C2X C3X 112.4(6) . . ?
O3X C2X C1X 107.7(5) . . ?
C3X C2X C1X 108.9(5) . . ?
O3X C2X H2X 109.3 . . ?
C3X C2X H2X 109.3 . . ?
C1X C2X H2X 109.3 . . ?
C2X C3X H3X1 109.5 . . ?
C2X C3X H3X2 109.5 . . ?
H3X1 C3X H3X2 109.5 . . ?
C2X C3X H3X3 109.5 . . ?
H3X1 C3X H3X3 109.5 . . ?
H3X2 C3X H3X3 109.5 . . ?
C1X O2X HO2X 109.6(5) . . ?
C2X O3X H3X 109.5 . . ?
O1Y C1Y O2Y 133.7(13) . . ?
O1Y C1Y C2Y 107.6(12) . . ?
O2Y C1Y C2Y 118.5(11) . . ?
O3Y C2Y C3Y 133.8(16) . . ?
O3Y C2Y C1Y 105.5(10) . . ?
C3Y C2Y C1Y 112.4(13) . . ?
O3Y C2Y H2Y 99.5 . . ?
C3Y C2Y H2Y 99.5 . . ?
C1Y C2Y H2Y 99.5 . . ?
C2Y C3Y H3Y1 109.5 . . ?
C2Y C3Y H3Y2 109.5 . . ?
H3Y1 C3Y H3Y2 109.5 . . ?
C2Y C3Y H3Y3 109.5 . . ?
H3Y1 C3Y H3Y3 109.5 . . ?
H3Y2 C3Y H3Y3 109.5 . . ?
C2Y O3Y H3Y 109.5 . . ?

_refine_diff_density_max         1.111
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.087


# start Validation Reply Form
_vrf_CHEMW03_shelx               
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
calculated from the atom_site*data lies outside the range 0.95<>1.05
RESPONSE: This is due to the use of the program SQUEEZE and the choice of 
including the atoms of the solvent C6H14 in in the formula,
 formula weight, calculated density, mu and F(000). 
;
_vrf_PLAT201_shelx               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 2 Report
RESPONSE: The atoms belong to a disordered alkyl chain which could not 
bemodelled with sensible geometrical parameters.
;
_vrf_PLAT220_shelx               
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) Range 6.5 Ratio
RESPONSE: The problem is due to disorder. 
;
_vrf_PLAT241_shelx               
;
PROBLEM: High ?MainMol? Ueq as Compared to Neighbors of C10D Check
RESPONSE: The problem is due to unresolved disorder of the alkyl chain 
;
_vrf_PLAT242_shelx               
;
PROBLEM: Low ?MainMol? Ueq as Compared to Neighbors of C9D Check
RESPONSE: The problem is due to unresolved disorder of the alkyl chain 
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, hexane'
####################################################################### 
# 
# 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_aclattico
_database_code_depnum_ccdc_archive 'CCDC 1450641'
_audit_update_record             
;
2016-02-12 deposited with the CCDC.
2016-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C58 H62 O10 P2), (C3 H6 O3)'
_chemical_formula_sum            'C61 H68 O13 P2'
_chemical_formula_weight         1071.09

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

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

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

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

_cell_length_a                   19.0790(10)
_cell_length_b                   21.6080(10)
_cell_length_c                   26.346(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10861.4(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    623
_cell_measurement_theta_min      1.22
_cell_measurement_theta_max      27.94

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             4544
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6537
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker Apex-II SADABS'
_exptl_special_details           ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            148915
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.219
_diffrn_reflns_theta_max         27.940
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             25974
_reflns_number_gt                14544
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Apex II (2008)'
_computing_cell_refinement       'Apex II(2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SIR97 (Giacovazzo and co., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.6'
_computing_publication_material  
'SHELXL and WINGX (Farrugia, J. App. Cryst.2012, 45, 849-854'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1572P)²+1.3887P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4853 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.17(10)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         25974
_refine_ls_number_parameters     1386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_ref         0.2711
_refine_ls_wR_factor_gt          0.2204
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1X O -0.5882(5) -0.7619(4) 0.0304(4) 0.118(4) Uani 1 1 d . . . . .
O2X O -0.5396(5) -0.8332(3) -0.0168(3) 0.097(3) Uani 1 1 d . . . . .
H2X1 H -0.5039 -0.8369 -0.0351 0.145 Uiso 1 1 calc R U . . .
O3X O -0.5025(4) -0.6718(3) 0.0017(2) 0.0645(18) Uani 1 1 d . . . . .
C1X C -0.5432(5) -0.7732(5) 0.0020(4) 0.063(3) Uani 1 1 d . . . . .
C2X C -0.4842(4) -0.7338(4) -0.0146(3) 0.046(2) Uani 1 1 d . . . . .
H2X H -0.4834 -0.7340 -0.0526 0.055 Uiso 1 1 calc R U . . .
C3X C -0.4118(5) -0.7539(3) 0.0038(3) 0.047(3) Uani 1 1 d . . . . .
H3X1 H -0.4145 -0.7658 0.0397 0.071 Uiso 1 1 calc R U . . .
H3X2 H -0.3787 -0.7194 0.0000 0.071 Uiso 1 1 calc R U . . .
H3X3 H -0.3956 -0.7892 -0.0163 0.071 Uiso 1 1 calc R U . . .
O1Y O -0.3366(5) -0.2119(5) -0.0063(3) 0.115(3) Uani 1 1 d . . . . .
O2Y O -0.2917(5) -0.2396(3) 0.0672(3) 0.101(3) Uani 1 1 d . . . . .
H2Y1 H -0.2555 -0.2584 0.0768 0.151 Uiso 1 1 calc R U . . .
O3Y O -0.2484(4) -0.2742(3) -0.0615(2) 0.0676(19) Uani 1 1 d . . . . .
C1Y C -0.2946(8) -0.2394(6) 0.0155(4) 0.102(3) Uani 1 1 d . . . . .
C2Y C -0.2340(5) -0.2699(4) -0.0083(3) 0.053(2) Uani 1 1 d . . . . .
H2Y H -0.2329 -0.3132 0.0050 0.064 Uiso 1 1 calc R U . . .
C3Y C -0.1659(5) -0.2427(4) 0.0035(3) 0.052(3) Uani 1 1 d . . . . .
H3Y1 H -0.1287 -0.2689 -0.0104 0.078 Uiso 1 1 calc R U . . .
H3Y2 H -0.1604 -0.2396 0.0404 0.078 Uiso 1 1 calc R U . . .
H3Y3 H -0.1629 -0.2013 -0.0116 0.078 Uiso 1 1 calc R U . . .
P1A P -0.42114(11) -0.86846(9) -0.13939(7) 0.0252(4) Uani 1 1 d . . . . .
O1A O -0.3678(3) -0.9163(2) -0.11572(18) 0.0293(12) Uani 1 1 d . . . . .
O2A O -0.3757(3) -0.8211(2) -0.17173(17) 0.0277(12) Uani 1 1 d . . . . .
O3A O -0.4658(3) -0.8390(2) -0.10128(19) 0.0379(14) Uani 1 1 d . . . . .
P1C P -0.42480(11) -0.63239(9) 0.14198(7) 0.0265(4) Uani 1 1 d . . . . .
O1C O -0.3779(3) -0.5802(2) 0.11684(18) 0.0275(12) Uani 1 1 d . . . . .
O2C O -0.3726(3) -0.6763(2) 0.17217(17) 0.0266(12) Uani 1 1 d . . . . .
O3C O -0.4707(3) -0.6645(2) 0.10601(19) 0.0386(14) Uani 1 1 d . . . . .
P1E P -0.17435(11) -0.36668(9) 0.14051(7) 0.0255(4) Uani 1 1 d . . . . .
O1E O -0.1209(3) -0.3246(2) 0.17137(18) 0.0283(12) Uani 1 1 d . . . . .
O2E O -0.1297(3) -0.4180(2) 0.11191(18) 0.0297(12) Uani 1 1 d . . . . .
O3E O -0.2204(3) -0.3319(2) 0.10594(19) 0.0333(13) Uani 1 1 d . . . . .
P1G P -0.17209(11) -0.12888(9) -0.14143(7) 0.0262(4) Uani 1 1 d . . . . .
O1G O -0.1255(3) -0.1745(2) -0.17485(17) 0.0264(12) Uani 1 1 d . . . . .
O2G O -0.1197(3) -0.0803(2) -0.11596(18) 0.0307(12) Uani 1 1 d . . . . .
O3G O -0.2170(3) -0.1604(2) -0.10410(19) 0.0320(12) Uani 1 1 d . . . . .
O1B O -0.3809(3) -0.6042(2) -0.13618(19) 0.0390(14) Uani 1 1 d . . . . .
O2B O -0.3805(3) -0.5431(2) -0.0621(2) 0.0428(15) Uani 1 1 d . . . . .
O1D O -0.3514(3) -0.8921(2) 0.13638(18) 0.0295(11) Uani 1 1 d . . . . .
O2D O -0.3466(3) -0.9545(2) 0.06227(18) 0.0326(12) Uani 1 1 d . . . . .
O1F O -0.1340(3) -0.4514(2) -0.06732(18) 0.0295(11) Uani 1 1 d . . . . .
O2F O -0.1325(2) -0.3920(2) -0.14192(18) 0.0287(11) Uani 1 1 d . . . . .
O1H O -0.1035(3) -0.0463(2) 0.06237(19) 0.0379(14) Uani 1 1 d . . . . .
O2H O -0.1055(3) -0.1074(2) 0.1367(2) 0.0385(14) Uani 1 1 d . . . . .
C1A C -0.2392(4) -0.8598(3) -0.0221(3) 0.0263(16) Uani 1 1 d . . . . .
H1A H -0.1984 -0.8346 -0.0207 0.032 Uiso 1 1 calc R U . . .
C2A C -0.2727(4) -0.8690(3) -0.0692(3) 0.0263(16) Uani 1 1 d . . . . .
C3A C -0.3318(4) -0.9054(3) -0.0686(3) 0.0274(17) Uani 1 1 d . . . . .
C4A C -0.3585(4) -0.9348(3) -0.0262(3) 0.0282(16) Uani 1 1 d . . . . .
C5A C -0.3230(4) -0.9235(3) 0.0189(3) 0.0267(15) Uani 1 1 d . . . . .
C6A C -0.2638(4) -0.8863(3) 0.0218(3) 0.0278(16) Uani 1 1 d . . . . .
C7A C -0.4243(5) -0.9745(4) -0.0281(3) 0.047(2) Uani 1 1 d . . . . .
H7A1 H -0.4167 -1.0125 -0.0086 0.071 Uiso 1 1 calc R U . . .
H7A2 H -0.4349 -0.9851 -0.0634 0.071 Uiso 1 1 calc R U . . .
H7A3 H -0.4637 -0.9515 -0.0135 0.071 Uiso 1 1 calc R U . . .
C8A C -0.2467(4) -0.8387(3) -0.1173(3) 0.0298(17) Uani 1 1 d . . . . .
H8A H -0.2641 -0.8648 -0.1460 0.036 Uiso 1 1 calc R U . . .
C9A C -0.1669(4) -0.8359(4) -0.1229(3) 0.0342(18) Uani 1 1 d . . . . .
H9A1 H -0.1480 -0.8785 -0.1206 0.041 Uiso 1 1 calc R U . . .
H9A2 H -0.1475 -0.8120 -0.0941 0.041 Uiso 1 1 calc R U . . .
C10A C -0.1413(5) -0.8066(4) -0.1727(3) 0.046(2) Uani 1 1 d . . . . .
H10A H -0.1572 -0.7630 -0.1739 0.055 Uiso 1 1 calc R U . . .
H10B H -0.0894 -0.8064 -0.1728 0.055 Uiso 1 1 calc R U . . .
C11A C -0.1665(6) -0.8391(5) -0.2197(3) 0.066(3) Uani 1 1 d . . . . .
H11A H -0.1556 -0.8833 -0.2173 0.099 Uiso 1 1 calc R U . . .
H11B H -0.1431 -0.8215 -0.2495 0.099 Uiso 1 1 calc R U . . .
H11C H -0.2173 -0.8336 -0.2230 0.099 Uiso 1 1 calc R U . . .
C12A C -0.4628(4) -0.9148(3) -0.1860(3) 0.0256(16) Uani 1 1 d . . . . .
C13A C -0.5108(4) -0.9585(4) -0.1684(3) 0.040(2) Uani 1 1 d . . . . .
H13A H -0.5214 -0.9609 -0.1332 0.047 Uiso 1 1 calc R U . . .
C14A C -0.5435(5) -0.9987(4) -0.2027(4) 0.046(3) Uani 1 1 d . . . . .
H14A H -0.5764 -1.0284 -0.1909 0.055 Uiso 1 1 calc R U . . .
C15A C -0.5274(5) -0.9949(3) -0.2536(3) 0.038(2) Uani 1 1 d . . . . .
H15A H -0.5491 -1.0224 -0.2769 0.046 Uiso 1 1 calc R U . . .
C16A C -0.4804(4) -0.9518(4) -0.2707(3) 0.041(2) Uani 1 1 d . . . . .
H16A H -0.4687 -0.9502 -0.3058 0.049 Uiso 1 1 calc R U . . .
C17A C -0.4502(5) -0.9112(4) -0.2375(3) 0.037(2) Uani 1 1 d . . . . .
H17A H -0.4199 -0.8798 -0.2501 0.045 Uiso 1 1 calc R U . . .
C1B C -0.2531(4) -0.7229(3) -0.1002(3) 0.0297(17) Uani 1 1 d . . . . .
H1B H -0.2106 -0.7266 -0.0817 0.036 Uiso 1 1 calc R U . . .
C2B C -0.2847(4) -0.6654(3) -0.1042(3) 0.0268(17) Uani 1 1 d . . . . .
C3B C -0.3483(4) -0.6605(3) -0.1300(3) 0.0309(18) Uani 1 1 d . . . . .
C4B C -0.3791(4) -0.7121(3) -0.1540(3) 0.0296(18) Uani 1 1 d . . . . .
C5B C -0.3449(4) -0.7691(3) -0.1485(3) 0.0266(17) Uani 1 1 d . . . . .
C6B C -0.2824(4) -0.7759(3) -0.1229(3) 0.0248(16) Uani 1 1 d . . . . .
C7B C -0.4465(4) -0.7075(4) -0.1836(3) 0.0359(19) Uani 1 1 d . . . . .
H7B1 H -0.4382 -0.7205 -0.2188 0.054 Uiso 1 1 calc R U . . .
H7B2 H -0.4632 -0.6646 -0.1832 0.054 Uiso 1 1 calc R U . . .
H7B3 H -0.4818 -0.7345 -0.1682 0.054 Uiso 1 1 calc R U . . .
C8B C -0.2540(4) -0.6076(3) -0.0786(3) 0.0306(17) Uani 1 1 d . . . . .
H8B H -0.2698 -0.5708 -0.0986 0.037 Uiso 1 1 calc R U . . .
C9B C -0.1737(4) -0.6070(3) -0.0779(3) 0.0315(16) Uani 1 1 d . . . . .
H9B1 H -0.1568 -0.6466 -0.0633 0.038 Uiso 1 1 calc R U . . .
H9B2 H -0.1575 -0.5732 -0.0555 0.038 Uiso 1 1 calc R U . . .
C10B C -0.1413(4) -0.5983(4) -0.1310(3) 0.043(2) Uani 1 1 d . . . . .
H10C H -0.1546 -0.6337 -0.1528 0.052 Uiso 1 1 calc R U . . .
H10D H -0.1605 -0.5602 -0.1466 0.052 Uiso 1 1 calc R U . . .
C11B C -0.0652(4) -0.5939(5) -0.1287(4) 0.065(3) Uani 1 1 d . . . . .
H11D H -0.0519 -0.5568 -0.1096 0.098 Uiso 1 1 calc R U . . .
H11E H -0.0462 -0.5914 -0.1632 0.098 Uiso 1 1 calc R U . . .
H11F H -0.0463 -0.6306 -0.1117 0.098 Uiso 1 1 calc R U . . .
C12B C -0.4201(4) -0.5821(3) -0.0947(3) 0.0356(19) Uani 1 1 d . . . . .
H12A H -0.4379 -0.6177 -0.0749 0.043 Uiso 1 1 calc R U . . .
H12B H -0.4611 -0.5588 -0.1076 0.043 Uiso 1 1 calc R U . . .
C1C C -0.2526(4) -0.6256(3) 0.0178(3) 0.0288(17) Uani 1 1 d . . . . .
H1C H -0.2092 -0.6467 0.0144 0.035 Uiso 1 1 calc R U . . .
C2C C -0.2827(4) -0.6192(3) 0.0658(3) 0.0297(17) Uani 1 1 d . . . . .
C3C C -0.3463(4) -0.5879(3) 0.0684(3) 0.0294(17) Uani 1 1 d . . . . .
C4C C -0.3806(5) -0.5618(3) 0.0275(3) 0.0343(19) Uani 1 1 d . . . . .
C5C C -0.3474(5) -0.5703(3) -0.0197(3) 0.0358(19) Uani 1 1 d . . . . .
C6C C -0.2850(4) -0.6016(3) -0.0251(3) 0.0317(18) Uani 1 1 d . . . . .
C7C C -0.4507(5) -0.5289(4) 0.0327(3) 0.045(2) Uani 1 1 d . . . . .
H7C1 H -0.4884 -0.5566 0.0215 0.067 Uiso 1 1 calc R U . . .
H7C2 H -0.4507 -0.4915 0.0117 0.067 Uiso 1 1 calc R U . . .
H7C3 H -0.4582 -0.5175 0.0683 0.067 Uiso 1 1 calc R U . . .
C8C C -0.2502(4) -0.6463(3) 0.1131(3) 0.0320(18) Uani 1 1 d . . . . .
H8C H -0.2688 -0.6218 0.1424 0.038 Uiso 1 1 calc R U . . .
C9C C -0.1713(4) -0.6417(4) 0.1157(3) 0.039(2) Uani 1 1 d . . . . .
H9C1 H -0.1577 -0.5975 0.1136 0.046 Uiso 1 1 calc R U . . .
H9C2 H -0.1511 -0.6631 0.0858 0.046 Uiso 1 1 calc R U . . .
C10C C -0.1394(5) -0.6696(5) 0.1640(3) 0.052(3) Uani 1 1 d . . . . .
H10E H -0.1500 -0.7145 0.1646 0.063 Uiso 1 1 calc R U . . .
H10F H -0.0878 -0.6651 0.1623 0.063 Uiso 1 1 calc R U . . .
C11C C -0.1645(6) -0.6417(5) 0.2131(3) 0.069(3) Uani 1 1 d . . . . .
H11G H -0.1598 -0.5966 0.2115 0.103 Uiso 1 1 calc R U . . .
H11H H -0.1363 -0.6577 0.2412 0.103 Uiso 1 1 calc R U . . .
H11I H -0.2138 -0.6525 0.2184 0.103 Uiso 1 1 calc R U . . .
C12C C -0.4661(4) -0.5882(3) 0.1912(3) 0.0264(16) Uani 1 1 d . . . . .
C13C C -0.5190(5) -0.5486(4) 0.1755(3) 0.045(2) Uani 1 1 d . . . . .
H13C H -0.5342 -0.5488 0.1412 0.054 Uiso 1 1 calc R U . . .
C14C C -0.5496(5) -0.5088(4) 0.2101(4) 0.056(3) Uani 1 1 d . . . . .
H14C H -0.5870 -0.4826 0.1998 0.067 Uiso 1 1 calc R U . . .
C15C C -0.5259(5) -0.5071(4) 0.2593(3) 0.040(2) Uani 1 1 d . . . . .
H15C H -0.5460 -0.4790 0.2829 0.048 Uiso 1 1 calc R U . . .
C16C C -0.4730(5) -0.5462(4) 0.2743(3) 0.040(2) Uani 1 1 d . . . . .
H16C H -0.4560 -0.5446 0.3082 0.049 Uiso 1 1 calc R U . . .
C17C C -0.4448(5) -0.5873(4) 0.2406(3) 0.038(2) Uani 1 1 d . . . . .
H17C H -0.4099 -0.6157 0.2517 0.045 Uiso 1 1 calc R U . . .
C1D C -0.2443(4) -0.7618(3) 0.0955(3) 0.0292(17) Uani 1 1 d . . . . .
H1D H -0.2040 -0.7536 0.0754 0.035 Uiso 1 1 calc R U . . .
C2D C -0.2679(4) -0.8224(3) 0.1001(3) 0.0293(17) Uani 1 1 d . . . . .
C3D C -0.3275(4) -0.8322(3) 0.1283(3) 0.0296(17) Uani 1 1 d . . . . .
C4D C -0.3642(4) -0.7847(3) 0.1532(3) 0.0294(17) Uani 1 1 d . . . . .
C5D C -0.3382(4) -0.7258(3) 0.1473(3) 0.0252(16) Uani 1 1 d . . . . .
C6D C -0.2780(4) -0.7125(3) 0.1196(3) 0.0257(16) Uani 1 1 d . . . . .
C7D C -0.4298(4) -0.7956(4) 0.1842(3) 0.039(2) Uani 1 1 d . . . . .
H7D1 H -0.4206 -0.7851 0.2197 0.058 Uiso 1 1 calc R U . . .
H7D2 H -0.4434 -0.8392 0.1817 0.058 Uiso 1 1 calc R U . . .
H7D3 H -0.4678 -0.7695 0.1711 0.058 Uiso 1 1 calc R U . . .
C8D C -0.2286(4) -0.8756(3) 0.0734(3) 0.0313(17) Uani 1 1 d . . . . .
H8D H -0.2363 -0.9138 0.0941 0.038 Uiso 1 1 calc R U . . .
C9D C -0.1503(4) -0.8662(4) 0.0693(3) 0.040(2) Uani 1 1 d . . . . .
H9D1 H -0.1417 -0.8281 0.0494 0.048 Uiso 1 1 calc R U . . .
H9D2 H -0.1305 -0.9013 0.0498 0.048 Uiso 1 1 calc R U . . .
C10D C -0.1101(4) -0.8610(4) 0.1193(3) 0.046(2) Uani 1 1 d . . . . .
H10G H -0.0615 -0.8475 0.1121 0.055 Uiso 1 1 calc R U . . .
H10H H -0.1325 -0.8289 0.1407 0.055 Uiso 1 1 calc R U . . .
C11D C -0.1081(5) -0.9196(4) 0.1476(4) 0.061(3) Uani 1 1 d . . . . .
H11J H -0.1559 -0.9349 0.1525 0.091 Uiso 1 1 calc R U . . .
H11K H -0.0860 -0.9128 0.1808 0.091 Uiso 1 1 calc R U . . .
H11L H -0.0809 -0.9502 0.1285 0.091 Uiso 1 1 calc R U . . .
C12D C -0.3914(4) -0.9203(4) 0.0960(3) 0.0382(19) Uani 1 1 d . . . . .
H12C H -0.4270 -0.9484 0.1107 0.046 Uiso 1 1 calc R U . . .
H12D H -0.4163 -0.8877 0.0766 0.046 Uiso 1 1 calc R U . . .
C1E C 0.0044(4) -0.2371(3) 0.0940(3) 0.0271(16) Uani 1 1 d . . . . .
H1E H 0.0442 -0.2443 0.0731 0.032 Uiso 1 1 calc R U . . .
C2E C -0.0269(4) -0.2869(3) 0.1169(3) 0.0255(16) Uani 1 1 d . . . . .
C3E C -0.0863(4) -0.2742(3) 0.1461(3) 0.0240(16) Uani 1 1 d . . . . .
C4E C -0.1141(4) -0.2156(4) 0.1537(3) 0.0298(18) Uani 1 1 d . . . . .
C5E C -0.0795(4) -0.1672(3) 0.1301(3) 0.0285(17) Uani 1 1 d . . . . .
C6E C -0.0190(4) -0.1765(3) 0.0997(3) 0.0283(17) Uani 1 1 d . . . . .
C7E C -0.1769(4) -0.2063(3) 0.1873(3) 0.0341(18) Uani 1 1 d . . . . .
H7E1 H -0.1804 -0.1626 0.1968 0.051 Uiso 1 1 calc R U . . .
H7E2 H -0.1719 -0.2316 0.2180 0.051 Uiso 1 1 calc R U . . .
H7E3 H -0.2194 -0.2187 0.1690 0.051 Uiso 1 1 calc R U . . .
C8E C -0.0013(4) -0.3530(3) 0.1096(3) 0.0289(17) Uani 1 1 d . . . . .
H8E H -0.0201 -0.3779 0.1386 0.035 Uiso 1 1 calc R U . . .
C9E C 0.0807(4) -0.3579(3) 0.1117(3) 0.0322(18) Uani 1 1 d . . . . .
H9E1 H 0.0943 -0.4020 0.1099 0.039 Uiso 1 1 calc R U . . .
H9E2 H 0.1007 -0.3367 0.0816 0.039 Uiso 1 1 calc R U . . .
C10E C 0.1116(4) -0.3295(4) 0.1595(3) 0.041(2) Uani 1 1 d . . . . .
H10I H 0.1008 -0.2847 0.1598 0.050 Uiso 1 1 calc R U . . .
H10J H 0.1632 -0.3340 0.1583 0.050 Uiso 1 1 calc R U . . .
C11E C 0.0848(6) -0.3582(5) 0.2088(3) 0.065(3) Uani 1 1 d . . . . .
H11M H 0.0343 -0.3508 0.2119 0.097 Uiso 1 1 calc R U . . .
H11N H 0.1091 -0.3393 0.2377 0.097 Uiso 1 1 calc R U . . .
H11O H 0.0938 -0.4028 0.2085 0.097 Uiso 1 1 calc R U . . .
C12E C -0.2145(4) -0.4121(3) 0.1881(3) 0.0290(17) Uani 1 1 d . . . . .
C13E C -0.1954(5) -0.4082(4) 0.2388(3) 0.040(2) Uani 1 1 d . . . . .
H13E H -0.1607 -0.3796 0.2497 0.048 Uiso 1 1 calc R U . . .
C14E C -0.2284(5) -0.4475(4) 0.2734(3) 0.047(2) Uani 1 1 d . . . . .
H14E H -0.2166 -0.4447 0.3084 0.056 Uiso 1 1 calc R U . . .
C15E C -0.2771(5) -0.4897(4) 0.2583(4) 0.044(2) Uani 1 1 d . . . . .
H15E H -0.2982 -0.5165 0.2824 0.053 Uiso 1 1 calc R U . . .
C16E C -0.2954(5) -0.4931(4) 0.2085(3) 0.046(2) Uani 1 1 d . . . . .
H16E H -0.3297 -0.5223 0.1980 0.055 Uiso 1 1 calc R U . . .
C17E C -0.2650(5) -0.4549(4) 0.1729(3) 0.044(2) Uani 1 1 d . . . . .
H17E H -0.2783 -0.4576 0.1383 0.053 Uiso 1 1 calc R U . . .
C1F C -0.0039(4) -0.3728(3) 0.0131(3) 0.0276(16) Uani 1 1 d . . . . .
H1F H 0.0401 -0.3525 0.0101 0.033 Uiso 1 1 calc R U . . .
C2F C -0.0363(4) -0.3956(3) -0.0310(3) 0.0258(16) Uani 1 1 d . . . . .
C3F C -0.1024(4) -0.4243(3) -0.0254(3) 0.0248(15) Uani 1 1 d . . . . .
C4F C -0.1350(4) -0.4309(3) 0.0219(3) 0.0294(17) Uani 1 1 d . . . . .
C5F C -0.0994(4) -0.4079(3) 0.0637(3) 0.0235(16) Uani 1 1 d . . . . .
C6F C -0.0339(4) -0.3789(3) 0.0613(3) 0.0252(16) Uani 1 1 d . . . . .
C7F C -0.2054(4) -0.4615(4) 0.0272(3) 0.042(2) Uani 1 1 d . . . . .
H7F1 H -0.2044 -0.4903 0.0560 0.063 Uiso 1 1 calc R U . . .
H7F2 H -0.2163 -0.4843 -0.0040 0.063 Uiso 1 1 calc R U . . .
H7F3 H -0.2413 -0.4299 0.0331 0.063 Uiso 1 1 calc R U . . .
C8F C -0.0045(4) -0.3882(3) -0.0829(3) 0.0263(16) Uani 1 1 d . . . . .
H8F H -0.0212 -0.4244 -0.1032 0.032 Uiso 1 1 calc R U . . .
C9F C 0.0741(4) -0.3912(3) -0.0838(3) 0.0328(17) Uani 1 1 d . . . . .
H9F1 H 0.0892 -0.4284 -0.0647 0.039 Uiso 1 1 calc R U . . .
H9F2 H 0.0928 -0.3545 -0.0658 0.039 Uiso 1 1 calc R U . . .
C10F C 0.1062(4) -0.3937(5) -0.1363(3) 0.048(2) Uani 1 1 d . . . . .
H10K H 0.0826 -0.4267 -0.1559 0.057 Uiso 1 1 calc R U . . .
H10L H 0.0967 -0.3539 -0.1537 0.057 Uiso 1 1 calc R U . . .
C11F C 0.1823(4) -0.4051(4) -0.1371(3) 0.047(2) Uani 1 1 d . . . . .
H11P H 0.2066 -0.3712 -0.1198 0.071 Uiso 1 1 calc R U . . .
H11Q H 0.1985 -0.4076 -0.1723 0.071 Uiso 1 1 calc R U . . .
H11R H 0.1925 -0.4442 -0.1197 0.071 Uiso 1 1 calc R U . . .
C12F C -0.1722(4) -0.4125(4) -0.1000(3) 0.0366(19) Uani 1 1 d . . . . .
H12E H -0.1888 -0.3760 -0.0806 0.044 Uiso 1 1 calc R U . . .
H12F H -0.2140 -0.4350 -0.1125 0.044 Uiso 1 1 calc R U . . .
C1G C -0.0039(4) -0.2733(3) -0.1029(3) 0.0240(15) Uani 1 1 d . . . . .
H1G H 0.0379 -0.2699 -0.0835 0.029 Uiso 1 1 calc R U . . .
C2G C -0.0318(4) -0.2198(3) -0.1251(3) 0.0261(16) Uani 1 1 d . . . . .
C3G C -0.0947(4) -0.2273(3) -0.1519(3) 0.0265(17) Uani 1 1 d . . . . .
C4G C -0.1286(4) -0.2833(3) -0.1586(3) 0.0261(16) Uani 1 1 d . . . . .
C5G C -0.0975(4) -0.3344(3) -0.1356(3) 0.0261(16) Uani 1 1 d . . . . .
C6G C -0.0349(4) -0.3312(3) -0.1082(3) 0.0276(17) Uani 1 1 d . . . . .
C7G C -0.1951(4) -0.2879(4) -0.1888(3) 0.0368(19) Uani 1 1 d . . . . .
H7G1 H -0.2351 -0.2775 -0.1671 0.055 Uiso 1 1 calc R U . . .
H7G2 H -0.2005 -0.3303 -0.2015 0.055 Uiso 1 1 calc R U . . .
H7G3 H -0.1931 -0.2591 -0.2175 0.055 Uiso 1 1 calc R U . . .
C8G C 0.0008(4) -0.1562(3) -0.1191(3) 0.0266(17) Uani 1 1 d . . . . .
H8G H -0.0173 -0.1297 -0.1473 0.032 Uiso 1 1 calc R U . . .
C9G C 0.0829(4) -0.1570(4) -0.1232(3) 0.038(2) Uani 1 1 d . . . . .
H9G1 H 0.1007 -0.1141 -0.1206 0.045 Uiso 1 1 calc R U . . .
H9G2 H 0.1023 -0.1809 -0.0944 0.045 Uiso 1 1 calc R U . . .
C10G C 0.1091(4) -0.1856(5) -0.1730(3) 0.048(2) Uani 1 1 d . . . . .
H10M H 0.0949 -0.2296 -0.1743 0.057 Uiso 1 1 calc R U . . .
H10N H 0.1609 -0.1839 -0.1737 0.057 Uiso 1 1 calc R U . . .
C11G C 0.0801(6) -0.1520(5) -0.2202(3) 0.068(3) Uani 1 1 d . . . . .
H11S H 0.0292 -0.1576 -0.2219 0.102 Uiso 1 1 calc R U . . .
H11T H 0.1018 -0.1692 -0.2508 0.102 Uiso 1 1 calc R U . . .
H11U H 0.0909 -0.1077 -0.2179 0.102 Uiso 1 1 calc R U . . .
C12G C -0.2136(4) -0.0819(3) -0.1875(3) 0.0288(17) Uani 1 1 d . . . . .
C13G C -0.2004(5) -0.0876(4) -0.2393(3) 0.044(2) Uani 1 1 d . . . . .
H13G H -0.1697 -0.1187 -0.2518 0.053 Uiso 1 1 calc R U . . .
C14G C -0.2333(6) -0.0467(5) -0.2726(3) 0.056(3) Uani 1 1 d . . . . .
H14G H -0.2244 -0.0501 -0.3080 0.068 Uiso 1 1 calc R U . . .
C15G C -0.2773(5) -0.0025(4) -0.2559(4) 0.044(2) Uani 1 1 d . . . . .
H15G H -0.2994 0.0247 -0.2792 0.052 Uiso 1 1 calc R U . . .
C16G C -0.2898(5) 0.0027(4) -0.2055(4) 0.051(3) Uani 1 1 d . . . . .
H16G H -0.3208 0.0341 -0.1940 0.061 Uiso 1 1 calc R U . . .
C17G C -0.2591(5) -0.0358(4) -0.1704(3) 0.051(3) Uani 1 1 d . . . . .
H17G H -0.2686 -0.0311 -0.1352 0.061 Uiso 1 1 calc R U . . .
C1H C 0.0072(4) -0.1384(3) -0.0231(3) 0.0291(17) Uani 1 1 d . . . . .
H1H H 0.0473 -0.1644 -0.0219 0.035 Uiso 1 1 calc R U . . .
C2H C -0.0175(4) -0.1123(3) 0.0222(3) 0.0301(18) Uani 1 1 d . . . . .
C3H C -0.0800(4) -0.0765(3) 0.0197(3) 0.0338(19) Uani 1 1 d . . . . .
C4H C -0.1155(5) -0.0664(3) -0.0258(3) 0.0345(19) Uani 1 1 d . . . . .
C5H C -0.0865(4) -0.0926(3) -0.0696(3) 0.0297(18) Uani 1 1 d . . . . .
C6H C -0.0247(4) -0.1280(3) -0.0694(3) 0.0257(16) Uani 1 1 d . . . . .
C7H C -0.1811(5) -0.0285(4) -0.0285(3) 0.045(2) Uani 1 1 d . . . . .
H7H1 H -0.1764 0.0027 -0.0553 0.068 Uiso 1 1 calc R U . . .
H7H2 H -0.1889 -0.0079 0.0041 0.068 Uiso 1 1 calc R U . . .
H7H3 H -0.2210 -0.0555 -0.0361 0.068 Uiso 1 1 calc R U . . .
C8H C 0.0175(4) -0.1228(3) 0.0732(3) 0.0275(16) Uani 1 1 d . . . . .
H8H H 0.0089 -0.0849 0.0941 0.033 Uiso 1 1 calc R U . . .
C9H C 0.0990(4) -0.1313(3) 0.0691(3) 0.0316(17) Uani 1 1 d . . . . .
H9H1 H 0.1092 -0.1701 0.0505 0.038 Uiso 1 1 calc R U . . .
H9H2 H 0.1190 -0.0965 0.0494 0.038 Uiso 1 1 calc R U . . .
C10H C 0.1341(4) -0.1337(4) 0.1209(3) 0.046(2) Uani 1 1 d . . . . .
H10O H 0.1070 -0.1621 0.1429 0.055 Uiso 1 1 calc R U . . .
H10P H 0.1815 -0.1515 0.1168 0.055 Uiso 1 1 calc R U . . .
C11H C 0.1406(5) -0.0730(4) 0.1474(3) 0.053(2) Uani 1 1 d . . . . .
H11V H 0.1651 -0.0435 0.1253 0.079 Uiso 1 1 calc R U . . .
H11W H 0.1673 -0.0785 0.1789 0.079 Uiso 1 1 calc R U . . .
H11$ H 0.0939 -0.0570 0.1554 0.079 Uiso 1 1 calc R U . . .
C12H C -0.1430(4) -0.0816(4) 0.0958(3) 0.0369(19) Uani 1 1 d . . . . .
H12G H -0.1653 -0.1157 0.0765 0.044 Uiso 1 1 calc R U . . .
H12H H -0.1810 -0.0554 0.1096 0.044 Uiso 1 1 calc R U . . .
H3X H -0.4927 -0.6681 0.0335 0.106 Uiso 1 1 d . U . . .
H3Y H -0.2231 -0.2432 -0.0800 0.108 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1X C1X 1.164(10) . ?
O2X C1X 1.391(12) . ?
O2X H2X1 0.8400 . ?
O3X C2X 1.450(9) . ?
O3X H3X 0.862(6) . ?
C1X C2X 1.478(13) . ?
C2X C3X 1.527(12) . ?
C2X H2X 1.0000 . ?
C3X H3X1 0.9800 . ?
C3X H3X2 0.9800 . ?
C3X H3X3 0.9800 . ?
O1Y C1Y 1.152(12) . ?
O2Y C1Y 1.364(12) . ?
O2Y H2Y1 0.8400 . ?
O3Y C2Y 1.431(10) . ?
O3Y H3Y 0.960(6) . ?
C1Y C2Y 1.472(15) . ?
C2Y C3Y 1.458(13) . ?
C2Y H2Y 1.0000 . ?
C3Y H3Y1 0.9800 . ?
C3Y H3Y2 0.9800 . ?
C3Y H3Y3 0.9800 . ?
P1A O3A 1.463(6) . ?
P1A O1A 1.580(5) . ?
P1A O2A 1.588(5) . ?
P1A C12A 1.772(7) . ?
O1A C3A 1.439(8) . ?
O2A C5B 1.409(8) . ?
P1C O3C 1.465(6) . ?
P1C O1C 1.585(5) . ?
P1C O2C 1.588(5) . ?
P1C C12C 1.792(7) . ?
O1C C3C 1.423(8) . ?
O2C C5D 1.416(8) . ?
P1E O3E 1.471(5) . ?
P1E O1E 1.589(5) . ?
P1E O2E 1.588(5) . ?
P1E C12E 1.766(8) . ?
O1E C3E 1.439(8) . ?
O2E C5F 1.413(8) . ?
P1G O3G 1.472(5) . ?
P1G O1G 1.593(5) . ?
P1G O2G 1.598(5) . ?
P1G C12G 1.769(7) . ?
O1G C3G 1.419(8) . ?
O2G C5H 1.400(8) . ?
O1B C3B 1.376(9) . ?
O1B C12B 1.408(9) . ?
O2B C5C 1.410(9) . ?
O2B C12B 1.421(9) . ?
O1D C3D 1.389(8) . ?
O1D C12D 1.445(9) . ?
O2D C5A 1.399(8) . ?
O2D C12D 1.437(9) . ?
O1F C3F 1.389(8) . ?
O1F C12F 1.407(9) . ?
O2F C12F 1.411(9) . ?
O2F C5G 1.422(8) . ?
O1H C3H 1.374(9) . ?
O1H C12H 1.388(9) . ?
O2H C5E 1.394(8) . ?
O2H C12H 1.409(9) . ?
C1A C6A 1.373(10) . ?
C1A C2A 1.410(9) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.375(10) . ?
C2A C8A 1.509(10) . ?
C3A C4A 1.383(10) . ?
C4A C5A 1.388(9) . ?
C4A C7A 1.522(10) . ?
C5A C6A 1.389(10) . ?
C6A C8D 1.535(10) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A C6B 1.525(10) . ?
C8A C9A 1.531(10) . ?
C8A H8A 1.0000 . ?
C9A C10A 1.538(11) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A C11A 1.502(12) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C17A 1.382(10) . ?
C12A C13A 1.394(10) . ?
C13A C14A 1.400(11) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.378(13) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.370(11) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.367(10) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C1B C2B 1.383(10) . ?
C1B C6B 1.408(9) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.395(11) . ?
C2B C8B 1.538(9) . ?
C3B C4B 1.409(10) . ?
C4B C5B 1.401(10) . ?
C4B C7B 1.508(11) . ?
C5B C6B 1.378(10) . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B C9B 1.532(10) . ?
C8B C6C 1.534(10) . ?
C8B H8B 1.0000 . ?
C9B C10B 1.542(10) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B C11B 1.457(11) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12A 0.9900 . ?
C12B H12B 0.9900 . ?
C1C C6C 1.388(10) . ?
C1C C2C 1.396(10) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.391(11) . ?
C2C C8C 1.510(11) . ?
C3C C4C 1.381(11) . ?
C4C C5C 1.406(11) . ?
C4C C7C 1.521(11) . ?
C5C C6C 1.377(11) . ?
C7C H7C1 0.9800 . ?
C7C H7C2 0.9800 . ?
C7C H7C3 0.9800 . ?
C8C C9C 1.510(11) . ?
C8C C6D 1.536(10) . ?
C8C H8C 1.0000 . ?
C9C C10C 1.536(12) . ?
C9C H9C1 0.9900 . ?
C9C H9C2 0.9900 . ?
C10C C11C 1.504(12) . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C11C H11G 0.9800 . ?
C11C H11H 0.9800 . ?
C11C H11I 0.9800 . ?
C12C C17C 1.365(10) . ?
C12C C13C 1.386(10) . ?
C13C C14C 1.381(11) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.373(13) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.375(11) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.366(10) . ?
C16C H16C 0.9500 . ?
C17C H17C 0.9500 . ?
C1D C2D 1.390(10) . ?
C1D C6D 1.397(9) . ?
C1D H1D 0.9500 . ?
C2D C3D 1.374(10) . ?
C2D C8D 1.543(10) . ?
C3D C4D 1.406(10) . ?
C4D C5D 1.374(10) . ?
C4D C7D 1.512(10) . ?
C5D C6D 1.390(10) . ?
C7D H7D1 0.9800 . ?
C7D H7D2 0.9800 . ?
C7D H7D3 0.9800 . ?
C8D C9D 1.511(10) . ?
C8D H8D 1.0000 . ?
C9D C10D 1.529(10) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D C11D 1.470(12) . ?
C10D H10G 0.9900 . ?
C10D H10H 0.9900 . ?
C11D H11J 0.9800 . ?
C11D H11K 0.9800 . ?
C11D H11L 0.9800 . ?
C12D H12C 0.9900 . ?
C12D H12D 0.9900 . ?
C1E C2E 1.372(9) . ?
C1E C6E 1.392(10) . ?
C1E H1E 0.9500 . ?
C2E C3E 1.398(10) . ?
C2E C8E 1.521(9) . ?
C3E C4E 1.387(10) . ?
C4E C5E 1.383(10) . ?
C4E C7E 1.504(10) . ?
C5E C6E 1.420(10) . ?
C6E C8H 1.523(9) . ?
C7E H7E1 0.9800 . ?
C7E H7E2 0.9800 . ?
C7E H7E3 0.9800 . ?
C8E C6F 1.523(10) . ?
C8E C9E 1.569(10) . ?
C8E H8E 1.0000 . ?
C9E C10E 1.521(11) . ?
C9E H9E1 0.9900 . ?
C9E H9E2 0.9900 . ?
C10E C11E 1.527(11) . ?
C10E H10I 0.9900 . ?
C10E H10J 0.9900 . ?
C11E H11M 0.9800 . ?
C11E H11N 0.9800 . ?
C11E H11O 0.9800 . ?
C12E C13E 1.388(10) . ?
C12E C17E 1.393(10) . ?
C13E C14E 1.396(11) . ?
C13E H13E 0.9500 . ?
C14E C15E 1.362(11) . ?
C14E H14E 0.9500 . ?
C15E C16E 1.360(13) . ?
C15E H15E 0.9500 . ?
C16E C17E 1.377(11) . ?
C16E H16E 0.9500 . ?
C17E H17E 0.9500 . ?
C1F C6F 1.399(9) . ?
C1F C2F 1.405(9) . ?
C1F H1F 0.9500 . ?
C2F C3F 1.414(9) . ?
C2F C8F 1.504(9) . ?
C3F C4F 1.400(10) . ?
C4F C5F 1.383(10) . ?
C4F C7F 1.503(10) . ?
C5F C6F 1.400(10) . ?
C7F H7F1 0.9800 . ?
C7F H7F2 0.9800 . ?
C7F H7F3 0.9800 . ?
C8F C9F 1.500(10) . ?
C8F C6G 1.516(9) . ?
C8F H8F 1.0000 . ?
C9F C10F 1.514(10) . ?
C9F H9F1 0.9900 . ?
C9F H9F2 0.9900 . ?
C10F C11F 1.473(10) . ?
C10F H10K 0.9900 . ?
C10F H10L 0.9900 . ?
C11F H11P 0.9800 . ?
C11F H11Q 0.9800 . ?
C11F H11R 0.9800 . ?
C12F H12E 0.9900 . ?
C12F H12F 0.9900 . ?
C1G C6G 1.392(9) . ?
C1G C2G 1.400(9) . ?
C1G H1G 0.9500 . ?
C2G C3G 1.402(10) . ?
C2G C8G 1.516(10) . ?
C3G C4G 1.384(10) . ?
C4G C5G 1.392(10) . ?
C4G C7G 1.502(10) . ?
C5G C6G 1.399(10) . ?
C7G H7G1 0.9800 . ?
C7G H7G2 0.9800 . ?
C7G H7G3 0.9800 . ?
C8G C6H 1.522(10) . ?
C8G C9G 1.572(10) . ?
C8G H8G 1.0000 . ?
C9G C10G 1.532(11) . ?
C9G H9G1 0.9900 . ?
C9G H9G2 0.9900 . ?
C10G C11G 1.543(12) . ?
C10G H10M 0.9900 . ?
C10G H10N 0.9900 . ?
C11G H11S 0.9800 . ?
C11G H11T 0.9800 . ?
C11G H11U 0.9800 . ?
C12G C13G 1.393(11) . ?
C12G C17G 1.397(11) . ?
C13G C14G 1.393(11) . ?
C13G H13G 0.9500 . ?
C14G C15G 1.345(11) . ?
C14G H14G 0.9500 . ?
C15G C16G 1.354(13) . ?
C15G H15G 0.9500 . ?
C16G C17G 1.374(11) . ?
C16G H16G 0.9500 . ?
C17G H17G 0.9500 . ?
C1H C6H 1.382(10) . ?
C1H C2H 1.401(10) . ?
C1H H1H 0.9500 . ?
C2H C3H 1.424(11) . ?
C2H C8H 1.516(10) . ?
C3H C4H 1.394(10) . ?
C4H C5H 1.399(11) . ?
C4H C7H 1.498(11) . ?
C5H C6H 1.406(10) . ?
C7H H7H1 0.9800 . ?
C7H H7H2 0.9800 . ?
C7H H7H3 0.9800 . ?
C8H C9H 1.570(10) . ?
C8H H8H 1.0000 . ?
C9H C10H 1.520(10) . ?
C9H H9H1 0.9900 . ?
C9H H9H2 0.9900 . ?
C10H C11H 1.491(12) . ?
C10H H10O 0.9900 . ?
C10H H10P 0.9900 . ?
C11H H11V 0.9800 . ?
C11H H11W 0.9800 . ?
C11H H11$ 0.9800 . ?
C12H H12G 0.9900 . ?
C12H H12H 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1X O2X H2X1 109.5 . . ?
C2X O3X H3X 108.8(6) . . ?
O1X C1X O2X 117.4(10) . . ?
O1X C1X C2X 129.2(11) . . ?
O2X C1X C2X 113.2(7) . . ?
O3X C2X C1X 105.1(7) . . ?
O3X C2X C3X 112.7(7) . . ?
C1X C2X C3X 115.6(8) . . ?
O3X C2X H2X 107.7 . . ?
C1X C2X H2X 107.7 . . ?
C3X C2X H2X 107.7 . . ?
C2X C3X H3X1 109.5 . . ?
C2X C3X H3X2 109.5 . . ?
H3X1 C3X H3X2 109.5 . . ?
C2X C3X H3X3 109.5 . . ?
H3X1 C3X H3X3 109.5 . . ?
H3X2 C3X H3X3 109.5 . . ?
C1Y O2Y H2Y1 109.5 . . ?
C2Y O3Y H3Y 110.9(7) . . ?
O1Y C1Y O2Y 121.9(12) . . ?
O1Y C1Y C2Y 124.4(11) . . ?
O2Y C1Y C2Y 113.2(10) . . ?
O3Y C2Y C3Y 114.0(8) . . ?
O3Y C2Y C1Y 107.1(8) . . ?
C3Y C2Y C1Y 115.4(10) . . ?
O3Y C2Y H2Y 106.6 . . ?
C3Y C2Y H2Y 106.6 . . ?
C1Y C2Y H2Y 106.6 . . ?
C2Y C3Y H3Y1 109.5 . . ?
C2Y C3Y H3Y2 109.5 . . ?
H3Y1 C3Y H3Y2 109.5 . . ?
C2Y C3Y H3Y3 109.5 . . ?
H3Y1 C3Y H3Y3 109.5 . . ?
H3Y2 C3Y H3Y3 109.5 . . ?
O3A P1A O1A 112.9(3) . . ?
O3A P1A O2A 113.9(3) . . ?
O1A P1A O2A 106.4(3) . . ?
O3A P1A C12A 117.4(4) . . ?
O1A P1A C12A 101.1(3) . . ?
O2A P1A C12A 103.7(3) . . ?
C3A O1A P1A 122.7(4) . . ?
C5B O2A P1A 120.6(4) . . ?
O3C P1C O1C 113.8(3) . . ?
O3C P1C O2C 114.5(3) . . ?
O1C P1C O2C 106.3(3) . . ?
O3C P1C C12C 117.2(4) . . ?
O1C P1C C12C 99.9(3) . . ?
O2C P1C C12C 103.4(3) . . ?
C3C O1C P1C 122.0(4) . . ?
C5D O2C P1C 120.7(4) . . ?
O3E P1E O1E 114.1(3) . . ?
O3E P1E O2E 112.5(3) . . ?
O1E P1E O2E 107.3(3) . . ?
O3E P1E C12E 117.6(4) . . ?
O1E P1E C12E 103.4(3) . . ?
O2E P1E C12E 100.5(3) . . ?
C3E O1E P1E 119.4(4) . . ?
C5F O2E P1E 122.6(4) . . ?
O3G P1G O1G 114.1(3) . . ?
O3G P1G O2G 112.9(3) . . ?
O1G P1G O2G 106.8(3) . . ?
O3G P1G C12G 117.6(4) . . ?
O1G P1G C12G 103.0(3) . . ?
O2G P1G C12G 101.0(3) . . ?
C3G O1G P1G 119.5(4) . . ?
C5H O2G P1G 121.6(5) . . ?
C3B O1B C12B 116.7(6) . . ?
C5C O2B C12B 118.0(5) . . ?
C3D O1D C12D 116.9(5) . . ?
C5A O2D C12D 116.8(5) . . ?
C3F O1F C12F 117.3(5) . . ?
C12F O2F C5G 115.8(5) . . ?
C3H O1H C12H 115.9(6) . . ?
C5E O2H C12H 116.8(6) . . ?
C6A C1A C2A 121.9(7) . . ?
C6A C1A H1A 119.1 . . ?
C2A C1A H1A 119.1 . . ?
C3A C2A C1A 116.2(7) . . ?
C3A C2A C8A 121.9(7) . . ?
C1A C2A C8A 121.9(7) . . ?
C2A C3A C4A 125.1(7) . . ?
C2A C3A O1A 118.3(7) . . ?
C4A C3A O1A 116.5(6) . . ?
C3A C4A C5A 115.5(6) . . ?
C3A C4A C7A 122.4(7) . . ?
C5A C4A C7A 122.0(7) . . ?
C4A C5A C6A 123.0(7) . . ?
C4A C5A O2D 117.3(6) . . ?
C6A C5A O2D 119.6(6) . . ?
C1A C6A C5A 118.2(7) . . ?
C1A C6A C8D 122.3(7) . . ?
C5A C6A C8D 119.4(6) . . ?
C4A C7A H7A1 109.5 . . ?
C4A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C4A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C2A C8A C6B 108.6(6) . . ?
C2A C8A C9A 115.1(7) . . ?
C6B C8A C9A 113.6(6) . . ?
C2A C8A H8A 106.3 . . ?
C6B C8A H8A 106.3 . . ?
C9A C8A H8A 106.3 . . ?
C8A C9A C10A 114.4(7) . . ?
C8A C9A H9A1 108.7 . . ?
C10A C9A H9A1 108.7 . . ?
C8A C9A H9A2 108.7 . . ?
C10A C9A H9A2 108.7 . . ?
H9A1 C9A H9A2 107.6 . . ?
C11A C10A C9A 114.2(7) . . ?
C11A C10A H10A 108.7 . . ?
C9A C10A H10A 108.7 . . ?
C11A C10A H10B 108.7 . . ?
C9A C10A H10B 108.7 . . ?
H10A C10A H10B 107.6 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C17A C12A C13A 118.7(7) . . ?
C17A C12A P1A 124.8(6) . . ?
C13A C12A P1A 116.6(6) . . ?
C12A C13A C14A 119.9(7) . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C15A C14A C13A 119.5(8) . . ?
C15A C14A H14A 120.3 . . ?
C13A C14A H14A 120.3 . . ?
C16A C15A C14A 120.5(8) . . ?
C16A C15A H15A 119.8 . . ?
C14A C15A H15A 119.8 . . ?
C17A C16A C15A 120.1(8) . . ?
C17A C16A H16A 119.9 . . ?
C15A C16A H16A 119.9 . . ?
C16A C17A C12A 121.3(8) . . ?
C16A C17A H17A 119.4 . . ?
C12A C17A H17A 119.4 . . ?
C2B C1B C6B 121.7(7) . . ?
C2B C1B H1B 119.2 . . ?
C6B C1B H1B 119.2 . . ?
C1B C2B C3B 119.0(7) . . ?
C1B C2B C8B 122.0(7) . . ?
C3B C2B C8B 118.9(7) . . ?
O1B C3B C2B 121.2(7) . . ?
O1B C3B C4B 117.3(7) . . ?
C2B C3B C4B 121.3(7) . . ?
C5B C4B C3B 117.1(7) . . ?
C5B C4B C7B 120.5(7) . . ?
C3B C4B C7B 122.4(7) . . ?
C6B C5B C4B 123.2(7) . . ?
C6B C5B O2A 119.3(6) . . ?
C4B C5B O2A 117.5(6) . . ?
C5B C6B C1B 117.6(7) . . ?
C5B C6B C8A 121.9(6) . . ?
C1B C6B C8A 120.4(6) . . ?
C4B C7B H7B1 109.5 . . ?
C4B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C4B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C9B C8B C6C 112.0(6) . . ?
C9B C8B C2B 113.1(6) . . ?
C6C C8B C2B 109.0(6) . . ?
C9B C8B H8B 107.5 . . ?
C6C C8B H8B 107.5 . . ?
C2B C8B H8B 107.5 . . ?
C8B C9B C10B 113.0(6) . . ?
C8B C9B H9B1 109.0 . . ?
C10B C9B H9B1 109.0 . . ?
C8B C9B H9B2 109.0 . . ?
C10B C9B H9B2 109.0 . . ?
H9B1 C9B H9B2 107.8 . . ?
C11B C10B C9B 111.7(7) . . ?
C11B C10B H10C 109.3 . . ?
C9B C10B H10C 109.3 . . ?
C11B C10B H10D 109.3 . . ?
C9B C10B H10D 109.3 . . ?
H10C C10B H10D 107.9 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
O1B C12B O2B 112.9(6) . . ?
O1B C12B H12A 109.0 . . ?
O2B C12B H12A 109.0 . . ?
O1B C12B H12B 109.0 . . ?
O2B C12B H12B 109.0 . . ?
H12A C12B H12B 107.8 . . ?
C6C C1C C2C 121.2(7) . . ?
C6C C1C H1C 119.4 . . ?
C2C C1C H1C 119.4 . . ?
C3C C2C C1C 116.7(7) . . ?
C3C C2C C8C 120.4(7) . . ?
C1C C2C C8C 122.8(7) . . ?
C4C C3C C2C 125.0(7) . . ?
C4C C3C O1C 116.8(7) . . ?
C2C C3C O1C 118.1(7) . . ?
C3C C4C C5C 115.0(8) . . ?
C3C C4C C7C 122.4(7) . . ?
C5C C4C C7C 122.5(7) . . ?
C6C C5C C4C 123.0(8) . . ?
C6C C5C O2B 120.6(7) . . ?
C4C C5C O2B 116.4(7) . . ?
C5C C6C C1C 119.0(7) . . ?
C5C C6C C8B 118.0(7) . . ?
C1C C6C C8B 123.0(7) . . ?
C4C C7C H7C1 109.5 . . ?
C4C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C4C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
C2C C8C C9C 114.9(7) . . ?
C2C C8C C6D 108.1(6) . . ?
C9C C8C C6D 113.7(7) . . ?
C2C C8C H8C 106.6 . . ?
C9C C8C H8C 106.6 . . ?
C6D C8C H8C 106.6 . . ?
C8C C9C C10C 114.0(7) . . ?
C8C C9C H9C1 108.8 . . ?
C10C C9C H9C1 108.8 . . ?
C8C C9C H9C2 108.8 . . ?
C10C C9C H9C2 108.8 . . ?
H9C1 C9C H9C2 107.7 . . ?
C11C C10C C9C 115.4(8) . . ?
C11C C10C H10E 108.4 . . ?
C9C C10C H10E 108.4 . . ?
C11C C10C H10F 108.4 . . ?
C9C C10C H10F 108.4 . . ?
H10E C10C H10F 107.5 . . ?
C10C C11C H11G 109.5 . . ?
C10C C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
C10C C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C17C C12C C13C 119.5(7) . . ?
C17C C12C P1C 124.5(6) . . ?
C13C C12C P1C 115.8(6) . . ?
C14C C13C C12C 119.8(8) . . ?
C14C C13C H13C 120.1 . . ?
C12C C13C H13C 120.1 . . ?
C15C C14C C13C 119.9(9) . . ?
C15C C14C H14C 120.0 . . ?
C13C C14C H14C 120.0 . . ?
C16C C15C C14C 119.8(8) . . ?
C16C C15C H15C 120.1 . . ?
C14C C15C H15C 120.1 . . ?
C17C C16C C15C 120.1(8) . . ?
C17C C16C H16C 119.9 . . ?
C15C C16C H16C 119.9 . . ?
C16C C17C C12C 120.8(8) . . ?
C16C C17C H17C 119.6 . . ?
C12C C17C H17C 119.6 . . ?
C2D C1D C6D 122.0(7) . . ?
C2D C1D H1D 119.0 . . ?
C6D C1D H1D 119.0 . . ?
C3D C2D C1D 117.4(7) . . ?
C3D C2D C8D 122.3(7) . . ?
C1D C2D C8D 120.4(7) . . ?
C2D C3D O1D 119.9(7) . . ?
C2D C3D C4D 123.5(7) . . ?
O1D C3D C4D 116.5(7) . . ?
C5D C4D C3D 116.4(7) . . ?
C5D C4D C7D 120.3(7) . . ?
C3D C4D C7D 123.4(7) . . ?
C4D C5D C6D 123.3(7) . . ?
C4D C5D O2C 118.7(6) . . ?
C6D C5D O2C 118.0(6) . . ?
C5D C6D C1D 117.4(7) . . ?
C5D C6D C8C 122.5(7) . . ?
C1D C6D C8C 120.0(7) . . ?
C4D C7D H7D1 109.5 . . ?
C4D C7D H7D2 109.5 . . ?
H7D1 C7D H7D2 109.5 . . ?
C4D C7D H7D3 109.5 . . ?
H7D1 C7D H7D3 109.5 . . ?
H7D2 C7D H7D3 109.5 . . ?
C9D C8D C6A 112.9(6) . . ?
C9D C8D C2D 114.4(6) . . ?
C6A C8D C2D 107.6(6) . . ?
C9D C8D H8D 107.2 . . ?
C6A C8D H8D 107.2 . . ?
C2D C8D H8D 107.2 . . ?
C8D C9D C10D 116.3(7) . . ?
C8D C9D H9D1 108.2 . . ?
C10D C9D H9D1 108.2 . . ?
C8D C9D H9D2 108.2 . . ?
C10D C9D H9D2 108.2 . . ?
H9D1 C9D H9D2 107.4 . . ?
C11D C10D C9D 112.7(7) . . ?
C11D C10D H10G 109.0 . . ?
C9D C10D H10G 109.0 . . ?
C11D C10D H10H 109.0 . . ?
C9D C10D H10H 109.0 . . ?
H10G C10D H10H 107.8 . . ?
C10D C11D H11J 109.5 . . ?
C10D C11D H11K 109.5 . . ?
H11J C11D H11K 109.5 . . ?
C10D C11D H11L 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
O2D C12D O1D 110.9(6) . . ?
O2D C12D H12C 109.5 . . ?
O1D C12D H12C 109.5 . . ?
O2D C12D H12D 109.5 . . ?
O1D C12D H12D 109.5 . . ?
H12C C12D H12D 108.0 . . ?
C2E C1E C6E 123.4(7) . . ?
C2E C1E H1E 118.3 . . ?
C6E C1E H1E 118.3 . . ?
C1E C2E C3E 116.1(6) . . ?
C1E C2E C8E 122.9(7) . . ?
C3E C2E C8E 120.9(6) . . ?
C4E C3E C2E 124.7(6) . . ?
C4E C3E O1E 116.7(6) . . ?
C2E C3E O1E 118.6(6) . . ?
C5E C4E C3E 116.3(7) . . ?
C5E C4E C7E 122.9(7) . . ?
C3E C4E C7E 120.7(7) . . ?
C4E C5E O2H 118.3(7) . . ?
C4E C5E C6E 122.3(7) . . ?
O2H C5E C6E 119.4(7) . . ?
C1E C6E C5E 117.1(7) . . ?
C1E C6E C8H 121.3(7) . . ?
C5E C6E C8H 121.5(7) . . ?
C4E C7E H7E1 109.5 . . ?
C4E C7E H7E2 109.5 . . ?
H7E1 C7E H7E2 109.5 . . ?
C4E C7E H7E3 109.5 . . ?
H7E1 C7E H7E3 109.5 . . ?
H7E2 C7E H7E3 109.5 . . ?
C2E C8E C6F 108.6(6) . . ?
C2E C8E C9E 112.2(6) . . ?
C6F C8E C9E 114.3(6) . . ?
C2E C8E H8E 107.1 . . ?
C6F C8E H8E 107.1 . . ?
C9E C8E H8E 107.1 . . ?
C10E C9E C8E 112.8(6) . . ?
C10E C9E H9E1 109.0 . . ?
C8E C9E H9E1 109.0 . . ?
C10E C9E H9E2 109.0 . . ?
C8E C9E H9E2 109.0 . . ?
H9E1 C9E H9E2 107.8 . . ?
C9E C10E C11E 114.3(7) . . ?
C9E C10E H10I 108.7 . . ?
C11E C10E H10I 108.7 . . ?
C9E C10E H10J 108.7 . . ?
C11E C10E H10J 108.7 . . ?
H10I C10E H10J 107.6 . . ?
C10E C11E H11M 109.5 . . ?
C10E C11E H11N 109.5 . . ?
H11M C11E H11N 109.5 . . ?
C10E C11E H11O 109.5 . . ?
H11M C11E H11O 109.5 . . ?
H11N C11E H11O 109.5 . . ?
C13E C12E C17E 119.9(7) . . ?
C13E C12E P1E 122.4(6) . . ?
C17E C12E P1E 117.7(6) . . ?
C12E C13E C14E 118.2(8) . . ?
C12E C13E H13E 120.9 . . ?
C14E C13E H13E 120.9 . . ?
C15E C14E C13E 121.6(8) . . ?
C15E C14E H14E 119.2 . . ?
C13E C14E H14E 119.2 . . ?
C16E C15E C14E 119.6(8) . . ?
C16E C15E H15E 120.2 . . ?
C14E C15E H15E 120.2 . . ?
C15E C16E C17E 121.1(8) . . ?
C15E C16E H16E 119.5 . . ?
C17E C16E H16E 119.5 . . ?
C16E C17E C12E 119.6(8) . . ?
C16E C17E H17E 120.2 . . ?
C12E C17E H17E 120.2 . . ?
C6F C1F C2F 122.5(7) . . ?
C6F C1F H1F 118.8 . . ?
C2F C1F H1F 118.8 . . ?
C1F C2F C3F 117.4(6) . . ?
C1F C2F C8F 122.5(6) . . ?
C3F C2F C8F 120.1(6) . . ?
O1F C3F C4F 118.2(6) . . ?
O1F C3F C2F 119.3(6) . . ?
C4F C3F C2F 122.3(6) . . ?
C5F C4F C3F 117.0(6) . . ?
C5F C4F C7F 121.5(7) . . ?
C3F C4F C7F 121.6(7) . . ?
C4F C5F C6F 124.3(7) . . ?
C4F C5F O2E 117.4(6) . . ?
C6F C5F O2E 118.2(7) . . ?
C1F C6F C5F 116.6(7) . . ?
C1F C6F C8E 123.8(7) . . ?
C5F C6F C8E 119.5(7) . . ?
C4F C7F H7F1 109.5 . . ?
C4F C7F H7F2 109.5 . . ?
H7F1 C7F H7F2 109.5 . . ?
C4F C7F H7F3 109.5 . . ?
H7F1 C7F H7F3 109.5 . . ?
H7F2 C7F H7F3 109.5 . . ?
C9F C8F C2F 114.4(6) . . ?
C9F C8F C6G 114.2(6) . . ?
C2F C8F C6G 109.3(6) . . ?
C9F C8F H8F 106.1 . . ?
C2F C8F H8F 106.1 . . ?
C6G C8F H8F 106.1 . . ?
C8F C9F C10F 114.8(6) . . ?
C8F C9F H9F1 108.6 . . ?
C10F C9F H9F1 108.6 . . ?
C8F C9F H9F2 108.6 . . ?
C10F C9F H9F2 108.6 . . ?
H9F1 C9F H9F2 107.5 . . ?
C11F C10F C9F 114.7(7) . . ?
C11F C10F H10K 108.6 . . ?
C9F C10F H10K 108.6 . . ?
C11F C10F H10L 108.6 . . ?
C9F C10F H10L 108.6 . . ?
H10K C10F H10L 107.6 . . ?
C10F C11F H11P 109.5 . . ?
C10F C11F H11Q 109.5 . . ?
H11P C11F H11Q 109.5 . . ?
C10F C11F H11R 109.5 . . ?
H11P C11F H11R 109.5 . . ?
H11Q C11F H11R 109.5 . . ?
O1F C12F O2F 112.8(6) . . ?
O1F C12F H12E 109.0 . . ?
O2F C12F H12E 109.0 . . ?
O1F C12F H12F 109.0 . . ?
O2F C12F H12F 109.0 . . ?
H12E C12F H12F 107.8 . . ?
C6G C1G C2G 122.7(7) . . ?
C6G C1G H1G 118.7 . . ?
C2G C1G H1G 118.7 . . ?
C1G C2G C3G 116.1(6) . . ?
C1G C2G C8G 123.3(6) . . ?
C3G C2G C8G 120.5(6) . . ?
C4G C3G C2G 124.4(7) . . ?
C4G C3G O1G 117.0(6) . . ?
C2G C3G O1G 118.5(6) . . ?
C3G C4G C5G 116.1(7) . . ?
C3G C4G C7G 121.4(7) . . ?
C5G C4G C7G 122.5(7) . . ?
C4G C5G C6G 123.3(7) . . ?
C4G C5G O2F 116.4(6) . . ?
C6G C5G O2F 120.3(6) . . ?
C1G C6G C5G 117.3(7) . . ?
C1G C6G C8F 121.7(7) . . ?
C5G C6G C8F 120.9(7) . . ?
C4G C7G H7G1 109.5 . . ?
C4G C7G H7G2 109.5 . . ?
H7G1 C7G H7G2 109.5 . . ?
C4G C7G H7G3 109.5 . . ?
H7G1 C7G H7G3 109.5 . . ?
H7G2 C7G H7G3 109.5 . . ?
C2G C8G C6H 108.8(6) . . ?
C2G C8G C9G 113.0(7) . . ?
C6H C8G C9G 112.5(6) . . ?
C2G C8G H8G 107.4 . . ?
C6H C8G H8G 107.4 . . ?
C9G C8G H8G 107.4 . . ?
C10G C9G C8G 112.9(7) . . ?
C10G C9G H9G1 109.0 . . ?
C8G C9G H9G1 109.0 . . ?
C10G C9G H9G2 109.0 . . ?
C8G C9G H9G2 109.0 . . ?
H9G1 C9G H9G2 107.8 . . ?
C9G C10G C11G 112.6(8) . . ?
C9G C10G H10M 109.1 . . ?
C11G C10G H10M 109.1 . . ?
C9G C10G H10N 109.1 . . ?
C11G C10G H10N 109.1 . . ?
H10M C10G H10N 107.8 . . ?
C10G C11G H11S 109.5 . . ?
C10G C11G H11T 109.5 . . ?
H11S C11G H11T 109.5 . . ?
C10G C11G H11U 109.5 . . ?
H11S C11G H11U 109.5 . . ?
H11T C11G H11U 109.5 . . ?
C13G C12G C17G 119.3(7) . . ?
C13G C12G P1G 122.9(6) . . ?
C17G C12G P1G 117.8(6) . . ?
C12G C13G C14G 118.7(8) . . ?
C12G C13G H13G 120.7 . . ?
C14G C13G H13G 120.7 . . ?
C15G C14G C13G 121.7(9) . . ?
C15G C14G H14G 119.2 . . ?
C13G C14G H14G 119.2 . . ?
C14G C15G C16G 119.4(9) . . ?
C14G C15G H15G 120.3 . . ?
C16G C15G H15G 120.3 . . ?
C15G C16G C17G 122.3(9) . . ?
C15G C16G H16G 118.9 . . ?
C17G C16G H16G 118.9 . . ?
C16G C17G C12G 118.7(8) . . ?
C16G C17G H17G 120.6 . . ?
C12G C17G H17G 120.6 . . ?
C6H C1H C2H 122.6(7) . . ?
C6H C1H H1H 118.7 . . ?
C2H C1H H1H 118.7 . . ?
C1H C2H C3H 117.4(7) . . ?
C1H C2H C8H 123.2(7) . . ?
C3H C2H C8H 119.4(7) . . ?
O1H C3H C4H 118.1(7) . . ?
O1H C3H C2H 119.5(7) . . ?
C4H C3H C2H 122.1(7) . . ?
C3H C4H C5H 117.0(7) . . ?
C3H C4H C7H 122.1(7) . . ?
C5H C4H C7H 120.8(7) . . ?
C4H C5H O2G 117.6(7) . . ?
C4H C5H C6H 123.3(7) . . ?
O2G C5H C6H 119.1(7) . . ?
C1H C6H C5H 117.4(7) . . ?
C1H C6H C8G 123.6(7) . . ?
C5H C6H C8G 118.8(7) . . ?
C4H C7H H7H1 109.5 . . ?
C4H C7H H7H2 109.5 . . ?
H7H1 C7H H7H2 109.5 . . ?
C4H C7H H7H3 109.5 . . ?
H7H1 C7H H7H3 109.5 . . ?
H7H2 C7H H7H3 109.5 . . ?
C2H C8H C6E 108.6(6) . . ?
C2H C8H C9H 113.1(6) . . ?
C6E C8H C9H 113.2(6) . . ?
C2H C8H H8H 107.2 . . ?
C6E C8H H8H 107.2 . . ?
C9H C8H H8H 107.2 . . ?
C10H C9H C8H 112.3(6) . . ?
C10H C9H H9H1 109.1 . . ?
C8H C9H H9H1 109.1 . . ?
C10H C9H H9H2 109.1 . . ?
C8H C9H H9H2 109.1 . . ?
H9H1 C9H H9H2 107.9 . . ?
C11H C10H C9H 115.3(7) . . ?
C11H C10H H10O 108.5 . . ?
C9H C10H H10O 108.5 . . ?
C11H C10H H10P 108.5 . . ?
C9H C10H H10P 108.5 . . ?
H10O C10H H10P 107.5 . . ?
C10H C11H H11V 109.5 . . ?
C10H C11H H11W 109.5 . . ?
H11V C11H H11W 109.5 . . ?
C10H C11H H11$ 109.5 . . ?
H11V C11H H11$ 109.5 . . ?
H11W C11H H11$ 109.5 . . ?
O1H C12H O2H 115.3(7) . . ?
O1H C12H H12G 108.5 . . ?
O2H C12H H12G 108.5 . . ?
O1H C12H H12H 108.5 . . ?
O2H C12H H12H 108.5 . . ?
H12G C12H H12H 107.5 . . ?

_refine_diff_density_max         1.081
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.093


# start Validation Reply Form
_vrf_PLAT340_shelx               
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01119 Ang. 
RESPONSE: The low precision is probably due to the quality of the crystal.
Incidentally, this value was much lower (0.0078 Ang.) refining 
the structure with Shelxl-97 
;
# end Validation Reply Form








_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, hexane'
