# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2143598'
loop_
_audit_author_name
_audit_author_address
'Tamas Holczbauer'
;Research Centre for Natural Sciences
Hungary
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'1-adamantyl phenyl-H-phosphinate and ((2R,3R)-1,4-dioxaspiro[4.5]decane-2,3-diyl)bis(di(naphthalen-1-yl)methanol)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C50 H42 O4, C16 H21 O2 P, C7 H8
;
_chemical_formula_sum            'C73 H71 O6 P'
_chemical_formula_weight         1075.26

# start Validation Reply Form
_vrf_PLAT340_shelx               
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01119 Ang.
RESPONSE: Different crystals were measured, 
but all of them diffracted weakly. Disorder region is observed.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 15 Note
RESPONSE: These low angle reflections are probably missing due to the beamstop.
;
# end Validation Reply Form

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                   10.3422(7)
_cell_length_b                   23.1822(17)
_cell_length_c                   23.8390(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5715.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    40690
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      27.41

_exptl_crystal_description       chunk
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    0.104
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7230
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
T.Higashi, Numerical Absorption Correction, NUMABS, 2002
T.Higashi, Empirical Absorption Correction, 2001
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_radiation_detector       RX
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            75348
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_av_R_equivalents  0.1701
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.108
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10434
_reflns_number_gt                6380
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_cell_refinement       
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_data_reduction        
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_structure_solution    
;
  Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.
;

_computing_structure_refinement  
;
SHELXL-2018/3 (Sheldrick, 2018)
;

_computing_molecular_graphics    
;
Spek, A.L. (2003). J.Appl.Cryst. 36,7-13.

Olex2 1.3 (Dolomanov et al., 2009)
;

_computing_publication_material  
;
C. F. Macrae, J. Appl. Cryst., 41, 466-470, 2008

Olex2 1.3 (Dolomanov et al., 2009)
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+3.1546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1801 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(9)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         10434
_refine_ls_number_parameters     699
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.0866
_refine_ls_wR_factor_ref         0.1479
_refine_ls_wR_factor_gt          0.1287
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.8716(2) 0.37026(9) 0.82167(8) 0.0674(6) Uani 1 1 d . . . . .
O4 O 0.6958(4) 0.28276(18) 0.60818(17) 0.0557(12) Uani 1 1 d . . . . .
O3 O 0.5230(4) 0.22539(17) 0.62033(17) 0.0500(11) Uani 1 1 d . . . . .
O1 O 0.3917(4) 0.31386(17) 0.73255(18) 0.0540(11) Uani 1 1 d . . . . .
H1 H 0.454927 0.336257 0.728751 0.081 Uiso 1 1 calc R U . . .
O2 O 0.5896(4) 0.38424(18) 0.71507(17) 0.0517(11) Uani 1 1 d . . . . .
H2 H 0.647048 0.385986 0.739908 0.077 Uiso 1 1 calc R U . . .
O5 O 0.7338(5) 0.3807(2) 0.8086(2) 0.0848(17) Uani 1 1 d . . . . .
O6 O 0.9024(5) 0.33449(19) 0.87591(18) 0.0752(15) Uani 1 1 d . . . . .
C19 C 0.0649(6) 0.2105(3) 0.7223(3) 0.0457(16) Uani 1 1 d . . . . .
C15 C 0.2817(6) 0.2378(3) 0.6913(2) 0.0443(16) Uani 1 1 d . . . . .
C14 C 0.5039(6) 0.1584(3) 0.7378(3) 0.0479(16) Uani 1 1 d . . . . .
C42 C 0.8875(7) 0.3480(3) 0.6671(2) 0.0528(17) Uani 1 1 d . . . . .
H42 H 0.866125 0.308208 0.664592 0.063 Uiso 1 1 calc R U . . .
C5 C 0.4975(6) 0.2200(3) 0.7431(2) 0.0423(15) Uani 1 1 d . . . . .
C32 C 0.4439(6) 0.4184(3) 0.6299(3) 0.0586(19) Uani 1 1 d . . . . .
H32 H 0.415623 0.414121 0.667630 0.070 Uiso 1 1 calc R U . . .
C16 C 0.2429(6) 0.2273(3) 0.6375(3) 0.0532(18) Uani 1 1 d . . . . .
H16 H 0.301785 0.234074 0.607648 0.064 Uiso 1 1 calc R U . . .
C41 C 0.7886(6) 0.3876(3) 0.6656(2) 0.0477(16) Uani 1 1 d . . . . .
C13 C 0.4419(6) 0.1263(3) 0.6952(3) 0.0555(18) Uani 1 1 d . . . . .
H13 H 0.394648 0.146286 0.667090 0.067 Uiso 1 1 calc R U . . .
C25 C 0.6289(6) 0.2361(3) 0.5832(3) 0.0479(16) Uani 1 1 d . . . . .
C2 C 0.4955(6) 0.2762(2) 0.6509(2) 0.0450(16) Uani 1 1 d . . . . .
H2A H 0.441787 0.302563 0.627261 0.054 Uiso 1 1 calc R U . . .
C17 C 0.1183(7) 0.2067(3) 0.6252(3) 0.0617(19) Uani 1 1 d . . . . .
H17 H 0.094943 0.198214 0.587505 0.074 Uiso 1 1 calc R U . . .
C31 C 0.5655(6) 0.3992(3) 0.6164(3) 0.0482(17) Uani 1 1 d . . . . .
C1 C 0.4190(6) 0.2602(3) 0.7049(2) 0.0454(16) Uani 1 1 d . . . . .
C18 C 0.0324(7) 0.1991(3) 0.6668(3) 0.063(2) Uani 1 1 d . . . . .
H18 H -0.052091 0.185634 0.658107 0.076 Uiso 1 1 calc R U . . .
C6 C 0.5660(6) 0.2452(3) 0.7864(3) 0.0549(18) Uani 1 1 d . . . . .
H6 H 0.563637 0.285977 0.790152 0.066 Uiso 1 1 calc R U . . .
C22 C 0.1266(7) 0.2332(3) 0.8339(3) 0.0596(18) Uani 1 1 d . . . . .
H22 H 0.147916 0.240682 0.871921 0.072 Uiso 1 1 calc R U . . .
C20 C -0.0265(7) 0.2040(3) 0.7658(3) 0.0596(19) Uani 1 1 d . . . . .
H20 H -0.111202 0.191363 0.756563 0.072 Uiso 1 1 calc R U . . .
C4 C 0.6480(6) 0.3691(3) 0.6619(2) 0.0455(16) Uani 1 1 d . . . . .
C23 C 0.2176(7) 0.2400(3) 0.7933(3) 0.0512(17) Uani 1 1 d . . . . .
H23 H 0.301948 0.252152 0.803767 0.061 Uiso 1 1 calc R U . . .
C35 C 0.5221(7) 0.4342(3) 0.5205(3) 0.0491(16) Uani 1 1 d . . . . .
C57 C 0.8804(8) 0.3452(3) 0.9354(3) 0.0583(18) Uani 1 1 d . . . . .
C9 C 0.5752(6) 0.1268(3) 0.7779(3) 0.0588(19) Uani 1 1 d . . . . .
C24 C 0.1908(6) 0.2297(2) 0.7358(3) 0.0445(16) Uani 1 1 d . . . . .
C40 C 0.6066(7) 0.4087(3) 0.5604(3) 0.0511(17) Uani 1 1 d . . . . .
C50 C 0.8230(7) 0.4473(3) 0.6693(3) 0.0498(17) Uani 1 1 d . . . . .
C36 C 0.5592(9) 0.4435(3) 0.4653(3) 0.071(2) Uani 1 1 d . . . . .
H36 H 0.500351 0.460817 0.439723 0.085 Uiso 1 1 calc R U . . .
C49 C 0.7315(8) 0.4920(3) 0.6714(3) 0.0617(19) Uani 1 1 d . . . . .
H49 H 0.642093 0.482593 0.670442 0.074 Uiso 1 1 calc R U . . .
C34 C 0.3966(7) 0.4519(3) 0.5386(3) 0.064(2) Uani 1 1 d . . . . .
H34 H 0.339199 0.469518 0.512631 0.077 Uiso 1 1 calc R U . . .
C33 C 0.3592(7) 0.4438(3) 0.5916(3) 0.064(2) Uani 1 1 d . . . . .
H33 H 0.275180 0.455326 0.603202 0.077 Uiso 1 1 calc R U . . .
C38 C 0.7647(8) 0.4039(3) 0.4857(3) 0.065(2) Uani 1 1 d . . . . .
H38 H 0.849706 0.395104 0.473251 0.078 Uiso 1 1 calc R U . . .
C12 C 0.4475(7) 0.0683(3) 0.6932(3) 0.071(2) Uani 1 1 d . . . . .
H12 H 0.403621 0.048285 0.664103 0.085 Uiso 1 1 calc R U . . .
C39 C 0.7328(7) 0.3926(3) 0.5394(3) 0.0566(19) Uani 1 1 d . . . . .
H39 H 0.793058 0.374017 0.563425 0.068 Uiso 1 1 calc R U . . .
C3 C 0.6325(6) 0.3024(2) 0.6579(2) 0.0435(15) Uani 1 1 d . . . . .
H3 H 0.675025 0.284228 0.691159 0.052 Uiso 1 1 calc R U . . .
C21 C 0.0018(7) 0.2151(3) 0.8198(4) 0.0628(19) Uani 1 1 d . . . . .
H21 H -0.062215 0.210778 0.848065 0.075 Uiso 1 1 calc R U . . .
C8 C 0.6425(7) 0.1553(4) 0.8207(3) 0.073(2) Uani 1 1 d . . . . .
H8 H 0.691287 0.133441 0.846916 0.087 Uiso 1 1 calc R U . . .
C30 C 0.7107(7) 0.1827(3) 0.5821(3) 0.063(2) Uani 1 1 d . . . . .
H30A H 0.728541 0.170418 0.621136 0.076 Uiso 1 1 calc R U . . .
H30B H 0.794404 0.191664 0.563994 0.076 Uiso 1 1 calc R U . . .
C26 C 0.5837(8) 0.2538(3) 0.5259(3) 0.066(2) Uani 1 1 d . . . . .
H26A H 0.658667 0.267632 0.503804 0.079 Uiso 1 1 calc R U . . .
H26B H 0.521887 0.286199 0.529508 0.079 Uiso 1 1 calc R U . . .
C28 C 0.6057(9) 0.1524(4) 0.4924(4) 0.087(3) Uani 1 1 d . . . . .
H28A H 0.683954 0.161518 0.470143 0.104 Uiso 1 1 calc R U . . .
H28B H 0.559589 0.120457 0.473382 0.104 Uiso 1 1 calc R U . . .
C43 C 1.0178(7) 0.3631(4) 0.6720(3) 0.067(2) Uani 1 1 d . . . . .
H43 H 1.082702 0.334133 0.673754 0.080 Uiso 1 1 calc R U . . .
C37 C 0.6772(9) 0.4281(3) 0.4478(3) 0.077(2) Uani 1 1 d . . . . .
H37 H 0.701476 0.433683 0.409747 0.092 Uiso 1 1 calc R U . . .
C44 C 1.0506(8) 0.4203(4) 0.6744(3) 0.070(2) Uani 1 1 d . . . . .
H44 H 1.138939 0.430988 0.677617 0.083 Uiso 1 1 calc R U . . .
C27 C 0.5192(8) 0.2048(3) 0.4947(3) 0.074(2) Uani 1 1 d . . . . .
H27A H 0.437230 0.194551 0.513759 0.089 Uiso 1 1 calc R U . . .
H27B H 0.498161 0.217321 0.456079 0.089 Uiso 1 1 calc R U . . .
C45 C 0.9560(8) 0.4629(3) 0.6720(3) 0.0607(19) Uani 1 1 d . . . . .
C29 C 0.6454(8) 0.1333(3) 0.5506(3) 0.075(2) Uani 1 1 d . . . . .
H29A H 0.705725 0.100334 0.547795 0.090 Uiso 1 1 calc R U . . .
H29B H 0.568042 0.120462 0.571643 0.090 Uiso 1 1 calc R U . . .
C10 C 0.5781(8) 0.0656(4) 0.7745(4) 0.082(3) Uani 1 1 d . . . . .
H10 H 0.624490 0.044479 0.802057 0.098 Uiso 1 1 calc R U . . .
C56 C 1.0928(9) 0.4350(5) 0.8320(4) 0.105(3) Uani 1 1 d . . . . .
H56 H 1.136782 0.399578 0.838160 0.126 Uiso 1 1 calc R U . . .
C64 C 0.9928(9) 0.3431(4) 1.0274(4) 0.089(3) Uani 1 1 d . . . . .
H64 H 1.078660 0.338431 1.046139 0.107 Uiso 1 1 calc R U . . .
C7 C 0.6391(7) 0.2130(4) 0.8251(3) 0.067(2) Uani 1 1 d . . . . .
H7 H 0.685568 0.231955 0.854146 0.080 Uiso 1 1 calc R U . . .
C53 C 0.9724(15) 0.5384(4) 0.8138(4) 0.107(3) Uani 1 1 d . . . . .
H53 H 0.929894 0.574229 0.808119 0.128 Uiso 1 1 calc R U . . .
C63 C 1.0095(8) 0.3377(4) 0.9636(3) 0.089(3) Uani 1 1 d . . . . .
H63A H 1.070397 0.367576 0.949986 0.107 Uiso 1 1 calc R U . . .
H63B H 1.045723 0.299392 0.954205 0.107 Uiso 1 1 calc R U . . .
C47 C 0.8987(11) 0.5636(4) 0.6756(4) 0.089(3) Uani 1 1 d . . . . .
H47 H 0.923203 0.603069 0.676811 0.107 Uiso 1 1 calc R U . . .
C52 C 0.9022(9) 0.4875(4) 0.8137(3) 0.074(2) Uani 1 1 d . . . . .
H52 H 0.811819 0.488635 0.806655 0.089 Uiso 1 1 calc R U . . .
C11 C 0.5172(9) 0.0370(4) 0.7334(4) 0.086(3) Uani 1 1 d . . . . .
H11 H 0.521238 -0.003910 0.731619 0.103 Uiso 1 1 calc R U . . .
C46 C 0.9898(9) 0.5222(4) 0.6747(3) 0.079(2) Uani 1 1 d . . . . .
H46 H 1.078510 0.532789 0.675756 0.094 Uiso 1 1 calc R U . . .
C62 C 0.7918(9) 0.2984(4) 0.9556(3) 0.089(3) Uani 1 1 d . . . . .
H62A H 0.829165 0.260243 0.946526 0.107 Uiso 1 1 calc R U . . .
H62B H 0.707119 0.301686 0.936515 0.107 Uiso 1 1 calc R U . . .
C66 C 0.9036(10) 0.2978(4) 1.0472(3) 0.095(3) Uani 1 1 d . . . . .
H66A H 0.893930 0.300572 1.088410 0.114 Uiso 1 1 calc R U . . .
H66B H 0.940107 0.259349 1.038300 0.114 Uiso 1 1 calc R U . . .
C65 C 0.9400(10) 0.4000(4) 1.0404(4) 0.096(3) Uani 1 1 d . . . . .
H65A H 1.001158 0.430069 1.027513 0.115 Uiso 1 1 calc R U . . .
H65B H 0.930322 0.403889 1.081558 0.115 Uiso 1 1 calc R U . . .
C58 C 0.8268(10) 0.4037(3) 0.9488(3) 0.093(3) Uani 1 1 d . . . . .
H58A H 0.741728 0.408743 0.930351 0.111 Uiso 1 1 calc R U . . .
H58B H 0.885919 0.433991 0.934629 0.111 Uiso 1 1 calc R U . . .
C61 C 0.7732(10) 0.3039(4) 1.0198(3) 0.094(3) Uani 1 1 d . . . . .
H61 H 0.713398 0.273099 1.033570 0.112 Uiso 1 1 calc R U . . .
C48 C 0.7674(9) 0.5484(3) 0.6748(3) 0.079(2) Uani 1 1 d . . . . .
H48 H 0.703187 0.577660 0.676724 0.095 Uiso 1 1 calc R U . . .
C54 C 1.1016(17) 0.5368(6) 0.8222(5) 0.129(5) Uani 1 1 d . . . . .
H54 H 1.150855 0.571415 0.821609 0.154 Uiso 1 1 calc R U . . .
C51 C 0.9609(8) 0.4357(3) 0.8236(3) 0.0646(19) Uani 1 1 d . . . . .
C59 C 0.8119(11) 0.4091(4) 1.0130(3) 0.094(3) Uani 1 1 d . . . . .
H59 H 0.777282 0.448109 1.022865 0.113 Uiso 1 1 calc R U . . .
C60 C 0.7176(9) 0.3623(5) 1.0321(4) 0.107(3) Uani 1 1 d . . . . .
H60A H 0.701493 0.366140 1.072883 0.128 Uiso 1 1 calc R U . . .
H60B H 0.634171 0.366936 1.012280 0.128 Uiso 1 1 calc R U . . .
C55 C 1.1595(12) 0.4861(7) 0.8312(5) 0.142(5) Uani 1 1 d . . . . .
H55 H 1.250276 0.485404 0.837344 0.170 Uiso 1 1 calc R U . . .
C72 C 0.3512(11) 0.3802(4) 0.9815(5) 0.102(5) Uiso 0.676(15) 1 d DG . P A 1
H72 H 0.305140 0.345135 0.986348 0.122 Uiso 0.676(15) 1 calc R U P A 1
C67 C 0.4052(10) 0.3937(4) 0.9298(4) 0.083(4) Uiso 0.676(15) 1 d DG . P A 1
C68 C 0.4725(10) 0.4450(5) 0.9227(4) 0.099(6) Uiso 0.676(15) 1 d DG . P A 1
H68 H 0.509416 0.454193 0.887333 0.118 Uiso 0.676(15) 1 calc R U P A 1
C69 C 0.4859(12) 0.4830(4) 0.9675(5) 0.155(8) Uiso 0.676(15) 1 d DG . P A 1
H69 H 0.531986 0.518110 0.962671 0.186 Uiso 0.676(15) 1 calc R U P A 1
C70 C 0.4320(13) 0.4696(5) 1.0193(4) 0.110(6) Uiso 0.676(15) 1 d DG . P A 1
H70 H 0.441133 0.495540 1.049847 0.132 Uiso 0.676(15) 1 calc R U P A 1
C71 C 0.3646(13) 0.4182(5) 1.0263(4) 0.144(9) Uiso 0.676(15) 1 d DG . P A 1
H71 H 0.327710 0.409053 1.061687 0.173 Uiso 0.676(15) 1 calc R U P A 1
C73 C 0.4069(18) 0.3597(8) 0.8823(9) 0.146(10) Uiso 0.676(15) 1 d D . P A 1
H73A H 0.476418 0.331165 0.885340 0.219 Uiso 0.676(15) 1 calc R U P A 1
H73B H 0.421666 0.383998 0.849247 0.219 Uiso 0.676(15) 1 calc R U P A 1
H73C H 0.323716 0.339803 0.878466 0.219 Uiso 0.676(15) 1 calc R U P A 1
H1A H 0.946(6) 0.333(3) 0.785(3) 0.09(2) Uiso 1 1 d . . . . .
C73A C 0.363(6) 0.420(2) 1.0452(16) 0.24(3) Uiso 0.324(15) 1 d D . P A 2
H73D H 0.324955 0.384959 1.061765 0.353 Uiso 0.324(15) 1 calc R U P A 2
H73E H 0.305304 0.452705 1.052081 0.353 Uiso 0.324(15) 1 calc R U P A 2
H73F H 0.447247 0.427254 1.062175 0.353 Uiso 0.324(15) 1 calc R U P A 2
C72A C 0.356(2) 0.3655(9) 0.9530(11) 0.081(9) Uiso 0.324(15) 1 d DG . P A 2
H72A H 0.309725 0.332714 0.966171 0.098 Uiso 0.324(15) 1 calc R U P A 2
C67A C 0.377(2) 0.4121(10) 0.9886(9) 0.137(14) Uiso 0.324(15) 1 d DG . P A 2
C68A C 0.444(3) 0.4601(9) 0.9694(11) 0.100(11) Uiso 0.324(15) 1 d DG . P A 2
H68A H 0.458824 0.491907 0.993665 0.120 Uiso 0.324(15) 1 calc R U P A 2
C69A C 0.490(3) 0.4616(10) 0.9146(12) 0.27(4) Uiso 0.324(15) 1 d DG . P A 2
H69A H 0.535860 0.494397 0.901403 0.322 Uiso 0.324(15) 1 calc R U P A 2
C70A C 0.469(3) 0.4150(13) 0.8790(9) 0.133(15) Uiso 0.324(15) 1 d DG . P A 2
H70A H 0.499829 0.416046 0.841524 0.160 Uiso 0.324(15) 1 calc R U P A 2
C71A C 0.401(3) 0.3670(10) 0.8982(10) 0.30(6) Uiso 0.324(15) 1 d DG . P A 2
H71A H 0.386762 0.335204 0.873907 0.356 Uiso 0.324(15) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O5 1.478(5) . ?
P1 O6 1.569(5) . ?
P1 C51 1.776(8) . ?
P1 H1A 1.44(7) . ?
O4 C25 1.416(7) . ?
O4 C3 1.428(6) . ?
O3 C2 1.415(6) . ?
O3 C25 1.430(7) . ?
O1 C1 1.437(7) . ?
O1 H1 0.8400 . ?
O2 C4 1.447(7) . ?
O2 H2 0.8400 . ?
O6 C57 1.458(7) . ?
C19 C18 1.393(9) . ?
C19 C20 1.410(9) . ?
C19 C24 1.413(8) . ?
C15 C16 1.365(8) . ?
C15 C24 1.430(8) . ?
C15 C1 1.546(9) . ?
C14 C13 1.412(9) . ?
C14 C9 1.414(9) . ?
C14 C5 1.435(8) . ?
C42 C41 1.376(8) . ?
C42 C43 1.397(9) . ?
C42 H42 0.9500 . ?
C5 C6 1.380(9) . ?
C5 C1 1.536(8) . ?
C32 C31 1.372(8) . ?
C32 C33 1.396(9) . ?
C32 H32 0.9500 . ?
C16 C17 1.406(9) . ?
C16 H16 0.9500 . ?
C41 C50 1.431(8) . ?
C41 C4 1.519(8) . ?
C13 C12 1.347(9) . ?
C13 H13 0.9500 . ?
C25 C30 1.499(9) . ?
C25 C26 1.501(9) . ?
C2 C3 1.549(8) . ?
C2 C1 1.556(8) . ?
C2 H2A 1.0000 . ?
C17 C18 1.343(9) . ?
C17 H17 0.9500 . ?
C31 C40 1.419(9) . ?
C31 C4 1.547(8) . ?
C18 H18 0.9500 . ?
C6 C7 1.408(9) . ?
C6 H6 0.9500 . ?
C22 C23 1.359(9) . ?
C22 C21 1.397(10) . ?
C22 H22 0.9500 . ?
C20 C21 1.346(10) . ?
C20 H20 0.9500 . ?
C4 C3 1.558(8) . ?
C23 C24 1.417(8) . ?
C23 H23 0.9500 . ?
C35 C36 1.388(9) . ?
C35 C40 1.419(9) . ?
C35 C34 1.428(9) . ?
C57 C62 1.499(10) . ?
C57 C58 1.500(9) . ?
C57 C63 1.504(10) . ?
C9 C8 1.399(10) . ?
C9 C10 1.420(10) . ?
C40 C39 1.447(9) . ?
C50 C49 1.404(9) . ?
C50 C45 1.424(9) . ?
C36 C37 1.338(10) . ?
C36 H36 0.9500 . ?
C49 C48 1.363(9) . ?
C49 H49 0.9500 . ?
C34 C33 1.335(9) . ?
C34 H34 0.9500 . ?
C33 H33 0.9500 . ?
C38 C39 1.347(9) . ?
C38 C37 1.397(10) . ?
C38 H38 0.9500 . ?
C12 C11 1.402(11) . ?
C12 H12 0.9500 . ?
C39 H39 0.9500 . ?
C3 H3 1.0000 . ?
C21 H21 0.9500 . ?
C8 C7 1.344(10) . ?
C8 H8 0.9500 . ?
C30 C29 1.527(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C26 C27 1.513(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 C27 1.510(10) . ?
C28 C29 1.513(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C43 C44 1.370(10) . ?
C43 H43 0.9500 . ?
C37 H37 0.9500 . ?
C44 C45 1.391(10) . ?
C44 H44 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C45 C46 1.419(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C10 C11 1.340(11) . ?
C10 H10 0.9500 . ?
C56 C55 1.371(14) . ?
C56 C51 1.378(10) . ?
C56 H56 0.9500 . ?
C64 C65 1.461(12) . ?
C64 C66 1.476(11) . ?
C64 C63 1.536(11) . ?
C64 H64 1.0000 . ?
C7 H7 0.9500 . ?
C53 C54 1.352(15) . ?
C53 C52 1.385(12) . ?
C53 H53 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C47 C46 1.346(11) . ?
C47 C48 1.402(11) . ?
C47 H47 0.9500 . ?
C52 C51 1.366(10) . ?
C52 H52 0.9500 . ?
C11 H11 0.9500 . ?
C46 H46 0.9500 . ?
C62 C61 1.547(10) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C66 C61 1.506(12) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C65 C59 1.493(12) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C58 C59 1.544(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C61 C60 1.501(12) . ?
C61 H61 1.0000 . ?
C48 H48 0.9500 . ?
C54 C55 1.337(15) . ?
C54 H54 0.9500 . ?
C59 C60 1.528(12) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C55 H55 0.9500 . ?
C72 C67 1.3900 . ?
C72 C71 1.3900 . ?
C72 H72 0.9500 . ?
C67 C73 1.38(2) . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C68 H68 0.9500 . ?
C69 C70 1.3900 . ?
C69 H69 0.9500 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73A C67A 1.37(3) . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C72A C67A 1.3900 . ?
C72A C71A 1.3900 . ?
C72A H72A 0.9500 . ?
C67A C68A 1.3900 . ?
C68A C69A 1.3900 . ?
C68A H68A 0.9500 . ?
C69A C70A 1.3900 . ?
C69A H69A 0.9500 . ?
C70A C71A 1.3900 . ?
C70A H70A 0.9500 . ?
C71A H71A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 P1 O6 117.1(3) . . ?
O5 P1 C51 111.5(4) . . ?
O6 P1 C51 108.9(3) . . ?
O5 P1 H1A 119(3) . . ?
O6 P1 H1A 94(3) . . ?
C51 P1 H1A 104(3) . . ?
C25 O4 C3 111.6(4) . . ?
C2 O3 C25 109.2(4) . . ?
C1 O1 H1 109.5 . . ?
C4 O2 H2 109.5 . . ?
C57 O6 P1 132.9(4) . . ?
C18 C19 C20 121.1(6) . . ?
C18 C19 C24 120.0(6) . . ?
C20 C19 C24 119.0(6) . . ?
C16 C15 C24 118.8(6) . . ?
C16 C15 C1 121.7(6) . . ?
C24 C15 C1 119.5(5) . . ?
C13 C14 C9 116.8(6) . . ?
C13 C14 C5 124.6(6) . . ?
C9 C14 C5 118.7(6) . . ?
C41 C42 C43 123.5(6) . . ?
C41 C42 H42 118.3 . . ?
C43 C42 H42 118.3 . . ?
C6 C5 C14 117.6(6) . . ?
C6 C5 C1 117.3(6) . . ?
C14 C5 C1 125.1(5) . . ?
C31 C32 C33 123.9(7) . . ?
C31 C32 H32 118.0 . . ?
C33 C32 H32 118.0 . . ?
C15 C16 C17 121.8(6) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C42 C41 C50 117.4(6) . . ?
C42 C41 C4 121.6(6) . . ?
C50 C41 C4 121.0(6) . . ?
C12 C13 C14 122.1(7) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
O4 C25 O3 104.3(4) . . ?
O4 C25 C30 111.2(5) . . ?
O3 C25 C30 107.4(5) . . ?
O4 C25 C26 109.1(5) . . ?
O3 C25 C26 111.9(6) . . ?
C30 C25 C26 112.7(6) . . ?
O3 C2 C3 101.4(5) . . ?
O3 C2 C1 109.2(5) . . ?
C3 C2 C1 118.1(5) . . ?
O3 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C18 C17 C16 119.8(7) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C32 C31 C40 116.4(7) . . ?
C32 C31 C4 119.2(6) . . ?
C40 C31 C4 124.4(6) . . ?
O1 C1 C5 110.9(5) . . ?
O1 C1 C15 101.9(5) . . ?
C5 C1 C15 114.0(5) . . ?
O1 C1 C2 105.8(4) . . ?
C5 C1 C2 111.5(5) . . ?
C15 C1 C2 112.0(5) . . ?
C17 C18 C19 121.1(6) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C5 C6 C7 122.8(7) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
C23 C22 C21 120.3(7) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C20 C19 122.4(7) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
O2 C4 C41 106.3(5) . . ?
O2 C4 C31 105.9(5) . . ?
C41 C4 C31 116.1(5) . . ?
O2 C4 C3 104.6(4) . . ?
C41 C4 C3 112.6(5) . . ?
C31 C4 C3 110.4(5) . . ?
C22 C23 C24 122.2(7) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C36 C35 C40 122.0(7) . . ?
C36 C35 C34 119.5(7) . . ?
C40 C35 C34 118.5(6) . . ?
O6 C57 C62 106.6(6) . . ?
O6 C57 C58 114.7(5) . . ?
C62 C57 C58 111.1(7) . . ?
O6 C57 C63 106.0(6) . . ?
C62 C57 C63 108.4(6) . . ?
C58 C57 C63 109.7(7) . . ?
C8 C9 C14 120.5(7) . . ?
C8 C9 C10 120.2(7) . . ?
C14 C9 C10 119.3(7) . . ?
C19 C24 C23 116.9(6) . . ?
C19 C24 C15 118.5(6) . . ?
C23 C24 C15 124.5(6) . . ?
C35 C40 C31 120.7(6) . . ?
C35 C40 C39 115.5(6) . . ?
C31 C40 C39 123.8(7) . . ?
C49 C50 C45 117.5(6) . . ?
C49 C50 C41 123.2(6) . . ?
C45 C50 C41 119.2(6) . . ?
C37 C36 C35 120.4(8) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C48 C49 C50 121.8(7) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C33 C34 C35 120.6(7) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C33 C32 119.8(7) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C39 C38 C37 122.3(7) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C13 C12 C11 121.0(8) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C38 C39 C40 120.0(7) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
O4 C3 C2 101.9(4) . . ?
O4 C3 C4 108.7(4) . . ?
C2 C3 C4 119.3(5) . . ?
O4 C3 H3 108.8 . . ?
C2 C3 H3 108.8 . . ?
C4 C3 H3 108.8 . . ?
C20 C21 C22 119.2(7) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C7 C8 C9 121.0(7) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C25 C30 C29 112.2(6) . . ?
C25 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C25 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C25 C26 C27 112.2(6) . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C27 C28 C29 111.2(6) . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C44 C43 C42 119.0(7) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C36 C37 C38 119.8(7) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C43 C44 C45 120.8(7) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C28 C27 C26 111.2(7) . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C44 C45 C46 120.8(8) . . ?
C44 C45 C50 120.0(7) . . ?
C46 C45 C50 119.1(8) . . ?
C28 C29 C30 110.7(7) . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C11 C10 C9 121.8(8) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C55 C56 C51 119.1(10) . . ?
C55 C56 H56 120.5 . . ?
C51 C56 H56 120.5 . . ?
C65 C64 C66 110.0(8) . . ?
C65 C64 C63 109.0(8) . . ?
C66 C64 C63 109.2(8) . . ?
C65 C64 H64 109.5 . . ?
C66 C64 H64 109.5 . . ?
C63 C64 H64 109.5 . . ?
C8 C7 C6 119.3(7) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C54 C53 C52 119.7(11) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C57 C63 C64 109.4(7) . . ?
C57 C63 H63A 109.8 . . ?
C64 C63 H63A 109.8 . . ?
C57 C63 H63B 109.8 . . ?
C64 C63 H63B 109.8 . . ?
H63A C63 H63B 108.2 . . ?
C46 C47 C48 119.9(8) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C51 C52 C53 121.0(9) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C10 C11 C12 119.0(8) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C47 C46 C45 121.3(8) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C57 C62 C61 109.6(6) . . ?
C57 C62 H62A 109.8 . . ?
C61 C62 H62A 109.8 . . ?
C57 C62 H62B 109.8 . . ?
C61 C62 H62B 109.8 . . ?
H62A C62 H62B 108.2 . . ?
C64 C66 C61 110.7(7) . . ?
C64 C66 H66A 109.5 . . ?
C61 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C61 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
C64 C65 C59 111.5(8) . . ?
C64 C65 H65A 109.3 . . ?
C59 C65 H65A 109.3 . . ?
C64 C65 H65B 109.3 . . ?
C59 C65 H65B 109.3 . . ?
H65A C65 H65B 108.0 . . ?
C57 C58 C59 108.7(6) . . ?
C57 C58 H58A 109.9 . . ?
C59 C58 H58A 109.9 . . ?
C57 C58 H58B 109.9 . . ?
C59 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
C60 C61 C66 110.1(8) . . ?
C60 C61 C62 108.4(8) . . ?
C66 C61 C62 108.0(8) . . ?
C60 C61 H61 110.1 . . ?
C66 C61 H61 110.1 . . ?
C62 C61 H61 110.1 . . ?
C49 C48 C47 120.4(8) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C55 C54 C53 119.3(12) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C52 C51 C56 118.4(8) . . ?
C52 C51 P1 121.0(6) . . ?
C56 C51 P1 120.5(7) . . ?
C65 C59 C60 109.6(7) . . ?
C65 C59 C58 109.5(8) . . ?
C60 C59 C58 107.6(8) . . ?
C65 C59 H59 110.0 . . ?
C60 C59 H59 110.0 . . ?
C58 C59 H59 110.0 . . ?
C61 C60 C59 109.8(7) . . ?
C61 C60 H60A 109.7 . . ?
C59 C60 H60A 109.7 . . ?
C61 C60 H60B 109.7 . . ?
C59 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
C54 C55 C56 122.4(12) . . ?
C54 C55 H55 118.8 . . ?
C56 C55 H55 118.8 . . ?
C67 C72 C71 120.0 . . ?
C67 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C67 C72 127.3(10) . . ?
C73 C67 C68 112.6(10) . . ?
C72 C67 C68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C67 C73 H73A 109.5 . . ?
C67 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C67 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C67A C73A H73D 109.5 . . ?
C67A C73A H73E 109.5 . . ?
H73D C73A H73E 109.5 . . ?
C67A C73A H73F 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C67A C72A C71A 120.0 . . ?
C67A C72A H72A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C73A C67A C72A 133(2) . . ?
C73A C67A C68A 106(2) . . ?
C72A C67A C68A 120.0 . . ?
C69A C68A C67A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C68A C69A C70A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C71A C70A C69A 120.0 . . ?
C71A C70A H70A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C70A C71A C72A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C72A C71A H71A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 P1 O6 C57 -64.2(8) . . . . ?
C51 P1 O6 C57 63.5(8) . . . . ?
C13 C14 C5 C6 -178.6(6) . . . . ?
C9 C14 C5 C6 2.3(8) . . . . ?
C13 C14 C5 C1 2.3(9) . . . . ?
C9 C14 C5 C1 -176.8(6) . . . . ?
C24 C15 C16 C17 -2.6(10) . . . . ?
C1 C15 C16 C17 179.8(6) . . . . ?
C43 C42 C41 C50 0.1(10) . . . . ?
C43 C42 C41 C4 -178.1(6) . . . . ?
C9 C14 C13 C12 1.3(9) . . . . ?
C5 C14 C13 C12 -177.8(6) . . . . ?
C3 O4 C25 O3 -2.2(6) . . . . ?
C3 O4 C25 C30 -117.6(6) . . . . ?
C3 O4 C25 C26 117.5(6) . . . . ?
C2 O3 C25 O4 24.1(6) . . . . ?
C2 O3 C25 C30 142.1(5) . . . . ?
C2 O3 C25 C26 -93.7(6) . . . . ?
C25 O3 C2 C3 -34.2(6) . . . . ?
C25 O3 C2 C1 -159.5(5) . . . . ?
C15 C16 C17 C18 2.6(11) . . . . ?
C33 C32 C31 C40 2.8(10) . . . . ?
C33 C32 C31 C4 -177.0(6) . . . . ?
C6 C5 C1 O1 -21.5(7) . . . . ?
C14 C5 C1 O1 157.6(5) . . . . ?
C6 C5 C1 C15 -135.9(5) . . . . ?
C14 C5 C1 C15 43.2(8) . . . . ?
C6 C5 C1 C2 96.1(6) . . . . ?
C14 C5 C1 C2 -84.8(7) . . . . ?
C16 C15 C1 O1 120.2(6) . . . . ?
C24 C15 C1 O1 -57.4(7) . . . . ?
C16 C15 C1 C5 -120.2(7) . . . . ?
C24 C15 C1 C5 62.1(7) . . . . ?
C16 C15 C1 C2 7.6(8) . . . . ?
C24 C15 C1 C2 -170.1(5) . . . . ?
O3 C2 C1 O1 -178.4(5) . . . . ?
C3 C2 C1 O1 66.6(6) . . . . ?
O3 C2 C1 C5 61.0(6) . . . . ?
C3 C2 C1 C5 -54.0(7) . . . . ?
O3 C2 C1 C15 -68.1(6) . . . . ?
C3 C2 C1 C15 176.9(5) . . . . ?
C16 C17 C18 C19 -0.8(11) . . . . ?
C20 C19 C18 C17 178.2(6) . . . . ?
C24 C19 C18 C17 -0.9(10) . . . . ?
C14 C5 C6 C7 -0.8(9) . . . . ?
C1 C5 C6 C7 178.4(6) . . . . ?
C18 C19 C20 C21 -179.5(6) . . . . ?
C24 C19 C20 C21 -0.4(10) . . . . ?
C42 C41 C4 O2 111.8(6) . . . . ?
C50 C41 C4 O2 -66.4(7) . . . . ?
C42 C41 C4 C31 -130.8(6) . . . . ?
C50 C41 C4 C31 51.1(8) . . . . ?
C42 C41 C4 C3 -2.2(8) . . . . ?
C50 C41 C4 C3 179.6(5) . . . . ?
C32 C31 C4 O2 -17.7(7) . . . . ?
C40 C31 C4 O2 162.6(5) . . . . ?
C32 C31 C4 C41 -135.3(6) . . . . ?
C40 C31 C4 C41 44.9(8) . . . . ?
C32 C31 C4 C3 95.0(7) . . . . ?
C40 C31 C4 C3 -84.8(7) . . . . ?
C21 C22 C23 C24 0.3(10) . . . . ?
P1 O6 C57 C62 117.9(7) . . . . ?
P1 O6 C57 C58 -5.5(11) . . . . ?
P1 O6 C57 C63 -126.7(7) . . . . ?
C13 C14 C9 C8 178.3(6) . . . . ?
C5 C14 C9 C8 -2.5(9) . . . . ?
C13 C14 C9 C10 -1.7(9) . . . . ?
C5 C14 C9 C10 177.5(6) . . . . ?
C18 C19 C24 C23 -179.4(6) . . . . ?
C20 C19 C24 C23 1.4(8) . . . . ?
C18 C19 C24 C15 0.9(9) . . . . ?
C20 C19 C24 C15 -178.2(5) . . . . ?
C22 C23 C24 C19 -1.4(9) . . . . ?
C22 C23 C24 C15 178.2(6) . . . . ?
C16 C15 C24 C19 0.8(9) . . . . ?
C1 C15 C24 C19 178.5(5) . . . . ?
C16 C15 C24 C23 -178.8(6) . . . . ?
C1 C15 C24 C23 -1.1(9) . . . . ?
C36 C35 C40 C31 -179.4(6) . . . . ?
C34 C35 C40 C31 2.1(9) . . . . ?
C36 C35 C40 C39 -0.6(9) . . . . ?
C34 C35 C40 C39 -179.2(6) . . . . ?
C32 C31 C40 C35 -2.9(9) . . . . ?
C4 C31 C40 C35 176.8(6) . . . . ?
C32 C31 C40 C39 178.4(6) . . . . ?
C4 C31 C40 C39 -1.8(9) . . . . ?
C42 C41 C50 C49 -176.3(6) . . . . ?
C4 C41 C50 C49 1.9(9) . . . . ?
C42 C41 C50 C45 2.4(9) . . . . ?
C4 C41 C50 C45 -179.4(6) . . . . ?
C40 C35 C36 C37 0.3(11) . . . . ?
C34 C35 C36 C37 178.8(7) . . . . ?
C45 C50 C49 C48 1.4(11) . . . . ?
C41 C50 C49 C48 -179.9(6) . . . . ?
C36 C35 C34 C33 -179.5(7) . . . . ?
C40 C35 C34 C33 -0.9(10) . . . . ?
C35 C34 C33 C32 0.6(11) . . . . ?
C31 C32 C33 C34 -1.7(11) . . . . ?
C14 C13 C12 C11 -0.7(11) . . . . ?
C37 C38 C39 C40 -3.7(11) . . . . ?
C35 C40 C39 C38 2.3(9) . . . . ?
C31 C40 C39 C38 -179.0(6) . . . . ?
C25 O4 C3 C2 -17.7(6) . . . . ?
C25 O4 C3 C4 -144.5(5) . . . . ?
O3 C2 C3 O4 30.6(5) . . . . ?
C1 C2 C3 O4 149.8(5) . . . . ?
O3 C2 C3 C4 150.1(5) . . . . ?
C1 C2 C3 C4 -90.6(6) . . . . ?
O2 C4 C3 O4 -176.0(4) . . . . ?
C41 C4 C3 O4 -61.0(6) . . . . ?
C31 C4 C3 O4 70.5(6) . . . . ?
O2 C4 C3 C2 68.0(6) . . . . ?
C41 C4 C3 C2 -177.0(5) . . . . ?
C31 C4 C3 C2 -45.5(7) . . . . ?
C19 C20 C21 C22 -0.7(10) . . . . ?
C23 C22 C21 C20 0.8(10) . . . . ?
C14 C9 C8 C7 1.2(11) . . . . ?
C10 C9 C8 C7 -178.9(7) . . . . ?
O4 C25 C30 C29 -174.8(6) . . . . ?
O3 C25 C30 C29 71.8(7) . . . . ?
C26 C25 C30 C29 -51.9(8) . . . . ?
O4 C25 C26 C27 176.0(6) . . . . ?
O3 C25 C26 C27 -69.1(7) . . . . ?
C30 C25 C26 C27 52.0(8) . . . . ?
C41 C42 C43 C44 -1.5(11) . . . . ?
C35 C36 C37 C38 -1.5(12) . . . . ?
C39 C38 C37 C36 3.3(12) . . . . ?
C42 C43 C44 C45 0.2(11) . . . . ?
C29 C28 C27 C26 56.4(9) . . . . ?
C25 C26 C27 C28 -54.0(9) . . . . ?
C43 C44 C45 C46 179.8(7) . . . . ?
C43 C44 C45 C50 2.3(11) . . . . ?
C49 C50 C45 C44 175.1(7) . . . . ?
C41 C50 C45 C44 -3.6(10) . . . . ?
C49 C50 C45 C46 -2.4(10) . . . . ?
C41 C50 C45 C46 178.9(6) . . . . ?
C27 C28 C29 C30 -56.1(9) . . . . ?
C25 C30 C29 C28 53.8(9) . . . . ?
C8 C9 C10 C11 -178.5(8) . . . . ?
C14 C9 C10 C11 1.5(11) . . . . ?
C9 C8 C7 C6 0.4(11) . . . . ?
C5 C6 C7 C8 -0.6(10) . . . . ?
O6 C57 C63 C64 -175.1(7) . . . . ?
C62 C57 C63 C64 -61.0(9) . . . . ?
C58 C57 C63 C64 60.5(9) . . . . ?
C65 C64 C63 C57 -59.8(10) . . . . ?
C66 C64 C63 C57 60.4(10) . . . . ?
C54 C53 C52 C51 2.0(14) . . . . ?
C9 C10 C11 C12 -0.8(13) . . . . ?
C13 C12 C11 C10 0.4(12) . . . . ?
C48 C47 C46 C45 0.9(13) . . . . ?
C44 C45 C46 C47 -176.2(8) . . . . ?
C50 C45 C46 C47 1.3(11) . . . . ?
O6 C57 C62 C61 175.2(7) . . . . ?
C58 C57 C62 C61 -59.2(10) . . . . ?
C63 C57 C62 C61 61.5(10) . . . . ?
C65 C64 C66 C61 59.3(10) . . . . ?
C63 C64 C66 C61 -60.3(10) . . . . ?
C66 C64 C65 C59 -59.9(10) . . . . ?
C63 C64 C65 C59 59.8(10) . . . . ?
O6 C57 C58 C59 -178.7(8) . . . . ?
C62 C57 C58 C59 60.4(10) . . . . ?
C63 C57 C58 C59 -59.5(10) . . . . ?
C64 C66 C61 C60 -58.2(10) . . . . ?
C64 C66 C61 C62 59.9(10) . . . . ?
C57 C62 C61 C60 58.9(10) . . . . ?
C57 C62 C61 C66 -60.3(10) . . . . ?
C50 C49 C48 C47 0.8(12) . . . . ?
C46 C47 C48 C49 -2.0(13) . . . . ?
C52 C53 C54 C55 -1.2(18) . . . . ?
C53 C52 C51 C56 -2.0(12) . . . . ?
C53 C52 C51 P1 -178.4(6) . . . . ?
C55 C56 C51 C52 1.3(14) . . . . ?
C55 C56 C51 P1 177.7(8) . . . . ?
O5 P1 C51 C52 0.0(7) . . . . ?
O6 P1 C51 C52 -130.8(6) . . . . ?
O5 P1 C51 C56 -176.3(7) . . . . ?
O6 P1 C51 C56 52.9(8) . . . . ?
C64 C65 C59 C60 58.2(10) . . . . ?
C64 C65 C59 C58 -59.6(10) . . . . ?
C57 C58 C59 C65 58.2(11) . . . . ?
C57 C58 C59 C60 -60.8(11) . . . . ?
C66 C61 C60 C59 56.2(10) . . . . ?
C62 C61 C60 C59 -61.7(10) . . . . ?
C65 C59 C60 C61 -56.0(10) . . . . ?
C58 C59 C60 C61 62.9(10) . . . . ?
C53 C54 C55 C56 1(2) . . . . ?
C51 C56 C55 C54 -0.6(19) . . . . ?
C71 C72 C67 C73 176.2(13) . . . . ?
C71 C72 C67 C68 0.0 . . . . ?
C73 C67 C68 C69 -176.7(11) . . . . ?
C72 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C67 C72 C71 C70 0.0 . . . . ?
C71A C72A C67A C73A -168(4) . . . . ?
C71A C72A C67A C68A 0.0 . . . . ?
C73A C67A C68A C69A 171(3) . . . . ?
C72A C67A C68A C69A 0.0 . . . . ?
C67A C68A C69A C70A 0.0 . . . . ?
C68A C69A C70A C71A 0.0 . . . . ?
C69A C70A C71A C72A 0.0 . . . . ?
C67A C72A C71A C70A 0.0 . . . . ?

_refine_diff_density_max         0.261
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2143600'
loop_
_audit_author_name
_audit_author_address
'Tamas Holczbauer'
;Research Centre for Natural Sciences
Hungary
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
c-pentyl phenyl-H-phosphinate and 
((2R,3R)-1,4-dioxaspiro[4.5]decane-2,3-diyl)
bis(di(naphthalen-1-yl)methanol)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C50 H42 O4, C11 H15 O2 P, C7 H8
;
_chemical_formula_sum            'C68 H65 O6 P'
_chemical_formula_weight         1009.17
# start Validation Reply Form
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: he very high angle data was weak. 
A full set of data was collected, however 
the very high angle data was poor and was omitted
;
_vrf_PLAT089_shelx               
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........ 5.05 Note
RESPONSE: see answer at THETM01, above
;
_vrf_PLAT201_shelx               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 1 Report
RESPONSE: Some disorder positions were not refinable as anisotropic.
;
_vrf_PLAT234_shelx               
;
PROBLEM: Large Hirshfeld Difference C62 --C63 . 0.26 Ang.
RESPONSE: Different crystals were measured, 
but all of them diffracted weakly.
;
_vrf_PLAT340_shelx               
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01404 Ang.
RESPONSE: Different crystals were measured, 
but all of them diffracted weakly. Disorder region is observed.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 15 Note
RESPONSE: These low angle reflections are probably missing due to the beamstop.
;
# end Validation Reply Form
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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.2844(10)
_cell_length_b                   22.511(3)
_cell_length_c                   22.695(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5254.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    30821
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      25.33

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.109
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.991439
_exptl_absorpt_correction_T_max  0.996990
_exptl_absorpt_process_details   
;
T.Higashi, Numerical Absorption Correction, NUMABS, 2002
T.Higashi, Empirical Absorption Correction, 2001
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_radiation_detector       RX
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            43009
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_av_R_equivalents  0.1544
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.228
_diffrn_reflns_theta_max         21.964
_diffrn_reflns_theta_full        21.964
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6392
_reflns_number_gt                4811
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_cell_refinement       
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_data_reduction        
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_structure_solution    
;
  Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.
;

_computing_structure_refinement  
;
SHELXL-2018/3 (Sheldrick, 2018)
;

_computing_molecular_graphics    
;
Spek, A.L. (2003). J.Appl.Cryst. 36,7-13.

Olex2 1.3 (Dolomanov et al., 2009)
;

_computing_publication_material  
;
C. F. Macrae, J. Appl. Cryst., 41, 466-470, 2008

Olex2 1.3 (Dolomanov et al., 2009)
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+3.4327P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1498 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(12)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         6392
_refine_ls_number_parameters     713
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.1306
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.5977(2) 0.42640(9) 0.63220(10) 0.0569(6) Uani 1 1 d . . . . .
O1 O 0.1136(5) 0.5118(2) 0.58212(19) 0.0469(13) Uani 1 1 d . . . . .
H H 0.177876 0.517498 0.604262 0.070 Uiso 1 1 calc R U . . .
O2 O 0.3153(5) 0.5386(2) 0.6506(2) 0.0480(13) Uani 1 1 d . . . . .
HA H 0.368753 0.510635 0.647007 0.072 Uiso 1 1 calc R U . . .
O3 O 0.2383(6) 0.6234(2) 0.4814(2) 0.0587(16) Uani 1 1 d . . . . .
O5 O 0.4642(5) 0.4426(2) 0.6490(3) 0.0662(17) Uani 1 1 d . . . . .
O6 O 0.6154(6) 0.3617(2) 0.6072(2) 0.0662(16) Uani 1 1 d . . . . .
O4 O 0.4142(6) 0.6416(2) 0.5373(2) 0.0659(17) Uani 1 1 d . . . . .
C9 C 0.3182(7) 0.4497(4) 0.3986(4) 0.048(2) Uani 1 1 d . . . . .
C35 C 0.2560(8) 0.7460(3) 0.6897(3) 0.0417(19) Uani 1 1 d . . . . .
C32 C 0.1688(7) 0.6310(4) 0.6794(3) 0.049(2) Uani 1 1 d . . . . .
HB H 0.136780 0.591613 0.675297 0.059 Uiso 1 1 calc R U . . .
C50 C 0.5546(8) 0.5960(3) 0.7066(4) 0.049(2) Uani 1 1 d . . . . .
C40 C 0.3352(8) 0.7036(3) 0.6613(3) 0.051(2) Uani 1 1 d . . . . .
C5 C 0.2255(7) 0.4920(3) 0.4892(3) 0.043(2) Uani 1 1 d . . . . .
C12 C 0.1918(9) 0.5343(4) 0.3294(3) 0.060(2) Uani 1 1 d . . . . .
HC H 0.147936 0.562890 0.305919 0.072 Uiso 1 1 calc R U . . .
C23 C -0.0528(7) 0.4374(4) 0.5078(3) 0.051(2) Uani 1 1 d . . . . .
HD H 0.029978 0.428714 0.524280 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2368(7) 0.4929(3) 0.4266(3) 0.043(2) Uani 1 1 d . . . . .
C22 C -0.1390(8) 0.3922(4) 0.5008(3) 0.056(2) Uani 1 1 d . . . . .
HE H -0.115284 0.352759 0.511117 0.068 Uiso 1 1 calc R U . . .
C15 C 0.0058(8) 0.5454(4) 0.4987(3) 0.046(2) Uani 1 1 d . . . . .
C7 C 0.3682(7) 0.4065(3) 0.4912(4) 0.050(2) Uani 1 1 d . . . . .
HF H 0.412561 0.377551 0.513989 0.060 Uiso 1 1 calc R U . . .
C19 C -0.2078(9) 0.5071(4) 0.4684(3) 0.057(2) Uani 1 1 d . . . . .
C24 C -0.0805(7) 0.4964(4) 0.4920(3) 0.046(2) Uani 1 1 d . . . . .
C8 C 0.3804(8) 0.4065(4) 0.4329(4) 0.061(2) Uani 1 1 d . . . . .
HG H 0.431887 0.376881 0.414314 0.073 Uiso 1 1 calc R U . . .
C4 C 0.3725(7) 0.5927(3) 0.6291(3) 0.0450(19) Uani 1 1 d . . . . .
C6 C 0.2907(7) 0.4489(3) 0.5190(4) 0.049(2) Uani 1 1 d . . . . .
HH H 0.283108 0.447535 0.560730 0.058 Uiso 1 1 calc R U . . .
C49 C 0.4663(9) 0.5992(3) 0.7539(4) 0.055(2) Uani 1 1 d . . . . .
HI H 0.375820 0.597759 0.745623 0.066 Uiso 1 1 calc R U . . .
C3 C 0.3540(8) 0.5911(3) 0.5615(3) 0.046(2) Uani 1 1 d . . . . .
HJ H 0.397472 0.554780 0.545577 0.056 Uiso 1 1 calc R U . . .
C33 C 0.0905(9) 0.6728(4) 0.7076(3) 0.053(2) Uani 1 1 d . . . . .
HK H 0.008202 0.661750 0.723082 0.064 Uiso 1 1 calc R U . . .
C39 C 0.4599(8) 0.7226(4) 0.6404(4) 0.060(2) Uani 1 1 d . . . . .
HL H 0.517199 0.695355 0.621755 0.072 Uiso 1 1 calc R U . . .
C1 C 0.1402(8) 0.5360(3) 0.5250(3) 0.044(2) Uani 1 1 d . . . . .
C20 C -0.2945(9) 0.4603(5) 0.4612(3) 0.069(3) Uani 1 1 d . . . . .
HM H -0.377279 0.467747 0.444123 0.082 Uiso 1 1 calc R U . . .
C13 C 0.1773(8) 0.5351(3) 0.3890(3) 0.052(2) Uani 1 1 d . . . . .
HN H 0.125054 0.565271 0.406168 0.063 Uiso 1 1 calc R U . . .
C21 C -0.2636(8) 0.4041(5) 0.4781(4) 0.065(2) Uani 1 1 d . . . . .
HO H -0.325652 0.373070 0.474515 0.079 Uiso 1 1 calc R U . . .
C52 C 0.6667(9) 0.4524(3) 0.7461(4) 0.059(2) Uani 1 1 d . . . . .
HP H 0.576745 0.458999 0.752978 0.071 Uiso 1 1 calc R U . . .
C41 C 0.5163(8) 0.5918(3) 0.6462(4) 0.048(2) Uani 1 1 d . . . . .
C36 C 0.2989(10) 0.8042(4) 0.6944(4) 0.065(3) Uani 1 1 d . . . . .
HQ H 0.243571 0.832537 0.712750 0.078 Uiso 1 1 calc R U . . .
C42 C 0.6114(9) 0.5842(3) 0.6046(4) 0.057(2) Uani 1 1 d . . . . .
HR H 0.586750 0.580570 0.564448 0.068 Uiso 1 1 calc R U . . .
C38 C 0.4946(9) 0.7805(4) 0.6477(4) 0.062(2) Uani 1 1 d . . . . .
HS H 0.577601 0.792792 0.633979 0.075 Uiso 1 1 calc R U . . .
C2 C 0.2148(9) 0.5945(3) 0.5364(3) 0.051(2) Uani 1 1 d . . . . .
HT H 0.160852 0.621002 0.562017 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2708(10) 0.4917(4) 0.3026(4) 0.066(3) Uani 1 1 d . . . . .
HU H 0.282596 0.491210 0.261061 0.079 Uiso 1 1 calc R U . . .
C51 C 0.7096(8) 0.4362(3) 0.6907(4) 0.051(2) Uani 1 1 d . . . . .
C48 C 0.5050(9) 0.6043(4) 0.8108(4) 0.063(2) Uani 1 1 d . . . . .
HV H 0.442970 0.606760 0.841758 0.076 Uiso 1 1 calc R U . . .
C25 C 0.3468(9) 0.6612(3) 0.4865(3) 0.064(3) Uani 1 1 d D . . . .
C31 C 0.2919(8) 0.6441(4) 0.6570(3) 0.049(2) Uani 1 1 d . . . . .
C44 C 0.7806(9) 0.5884(4) 0.6758(5) 0.074(3) Uani 1 1 d . . . . .
HW H 0.870314 0.587684 0.685669 0.089 Uiso 1 1 calc R U . . .
C37 C 0.4148(10) 0.8224(4) 0.6744(4) 0.072(3) Uani 1 1 d . . . . .
HX H 0.441574 0.862585 0.678229 0.086 Uiso 1 1 calc R U . . .
C47 C 0.6401(10) 0.6060(4) 0.8232(4) 0.075(3) Uani 1 1 d . . . . .
HY H 0.668744 0.609973 0.862803 0.090 Uiso 1 1 calc R U . . .
C45 C 0.6888(9) 0.5965(4) 0.7203(4) 0.060(2) Uani 1 1 d . . . . .
C34 C 0.1337(8) 0.7300(4) 0.7126(3) 0.056(2) Uani 1 1 d . . . . .
HZ H 0.081149 0.758920 0.731633 0.067 Uiso 1 1 calc R U . . .
C17 C -0.1619(10) 0.6103(5) 0.4602(4) 0.071(3) Uani 1 1 d . . . . .
H1 H -0.188580 0.649217 0.449305 0.085 Uiso 1 1 calc R U . . .
C16 C -0.0376(9) 0.6016(4) 0.4841(3) 0.057(2) Uani 1 1 d . . . . .
H2 H 0.017687 0.634787 0.490345 0.068 Uiso 1 1 calc R U . . .
C53 C 0.7533(14) 0.4589(4) 0.7905(4) 0.079(3) Uani 1 1 d . . . . .
H3 H 0.722942 0.468862 0.828736 0.095 Uiso 1 1 calc R U . . .
C43 C 0.7449(9) 0.5815(4) 0.6193(4) 0.068(3) Uani 1 1 d . . . . .
H4 H 0.808356 0.574832 0.589627 0.082 Uiso 1 1 calc R U . . .
C10 C 0.3300(8) 0.4511(4) 0.3373(4) 0.062(2) Uani 1 1 d . . . . .
H5 H 0.382781 0.421857 0.318971 0.074 Uiso 1 1 calc R U . . .
C18 C -0.2417(10) 0.5656(5) 0.4527(3) 0.070(3) Uani 1 1 d . . . . .
H6 H -0.324980 0.572807 0.436098 0.084 Uiso 1 1 calc R U . . .
C46 C 0.7286(10) 0.6020(4) 0.7795(5) 0.075(3) Uani 1 1 d . . . . .
H7 H 0.818711 0.602802 0.788664 0.090 Uiso 1 1 calc R U . . .
C56 C 0.8413(10) 0.4284(5) 0.6817(5) 0.087(3) Uani 1 1 d . . . . .
H8 H 0.871870 0.417541 0.643742 0.105 Uiso 1 1 calc R U . . .
C54 C 0.8821(15) 0.4515(5) 0.7815(6) 0.104(4) Uani 1 1 d . . . . .
H9 H 0.941145 0.456997 0.813193 0.125 Uiso 1 1 calc R U . . .
C63 C 0.1569(12) 0.2538(6) 0.6916(7) 0.112(4) Uani 1 1 d . . . . .
H63 H 0.172537 0.233882 0.727863 0.134 Uiso 1 1 calc R U . . .
C57 C 0.6044(13) 0.3098(5) 0.6458(5) 0.093(3) Uani 1 1 d . . . . .
H10 H 0.592386 0.322373 0.687743 0.112 Uiso 1 1 calc R U . . .
C55 C 0.9286(11) 0.4360(6) 0.7266(6) 0.116(4) Uani 1 1 d . . . . .
H11 H 1.019143 0.430773 0.720120 0.140 Uiso 1 1 calc R U . . .
C66 C 0.1142(14) 0.3089(7) 0.5853(7) 0.124(5) Uani 1 1 d . . . . .
H66 H 0.106546 0.328101 0.548217 0.149 Uiso 1 1 calc R U . . .
C62 C 0.1885(14) 0.3093(8) 0.6858(7) 0.127(5) Uani 1 1 d . . . . .
C67 C 0.1622(13) 0.3404(6) 0.6336(6) 0.115(5) Uani 1 1 d . . . . .
H67 H 0.176843 0.382005 0.631216 0.138 Uiso 1 1 calc R U . . .
C60 C 0.6832(18) 0.2370(6) 0.5847(8) 0.150(6) Uani 1 1 d . . . . .
H12 H 0.728014 0.256328 0.551154 0.180 Uiso 1 1 calc R U . . .
H13 H 0.710733 0.194917 0.586643 0.180 Uiso 1 1 calc R U . . .
C58 C 0.4969(14) 0.2752(6) 0.6266(7) 0.127(5) Uani 1 1 d . . . . .
H14 H 0.466533 0.248687 0.658570 0.152 Uiso 1 1 calc R U . . .
H15 H 0.424035 0.301199 0.614518 0.152 Uiso 1 1 calc R U . . .
C59 C 0.5421(18) 0.2414(8) 0.5780(6) 0.138(5) Uani 1 1 d . . . . .
H16 H 0.519726 0.261359 0.540505 0.166 Uiso 1 1 calc R U . . .
H17 H 0.502154 0.201385 0.578197 0.166 Uiso 1 1 calc R U . . .
C64 C 0.0985(18) 0.2225(6) 0.6433(6) 0.152(6) Uani 1 1 d . . . . .
H64 H 0.073822 0.182009 0.647484 0.182 Uiso 1 1 calc R U . . .
C61 C 0.7135(13) 0.2681(7) 0.6407(6) 0.128(5) Uani 1 1 d . . . . .
H18 H 0.715867 0.240114 0.674293 0.153 Uiso 1 1 calc R U . . .
H19 H 0.797620 0.289392 0.638272 0.153 Uiso 1 1 calc R U . . .
C65 C 0.0787(15) 0.2519(7) 0.5909(7) 0.142(5) Uani 1 1 d . . . . .
H65 H 0.039888 0.231729 0.558559 0.170 Uiso 1 1 calc R U . . .
C68 C 0.2487(15) 0.3401(8) 0.7330(7) 0.190(8) Uani 1 1 d . . . . .
H68A H 0.187529 0.343508 0.765884 0.285 Uiso 1 1 calc R U . . .
H68B H 0.274284 0.379851 0.719761 0.285 Uiso 1 1 calc R U . . .
H68C H 0.326002 0.318162 0.745817 0.285 Uiso 1 1 calc R U . . .
C29A C 0.2512(11) 0.7551(5) 0.4522(4) 0.059(4) Uani 0.67 1 d D . P A 1
H20 H 0.229696 0.796755 0.462101 0.071 Uiso 0.67 1 calc R U P A 1
H21 H 0.168944 0.734035 0.443351 0.071 Uiso 0.67 1 calc R U P A 1
C27A C 0.3752(11) 0.6892(4) 0.3827(4) 0.058(3) Uani 0.67 1 d D . P A 1
H22 H 0.295240 0.666667 0.373021 0.070 Uiso 0.67 1 calc R U P A 1
H23 H 0.432830 0.688349 0.347807 0.070 Uiso 0.67 1 calc R U P A 1
C28A C 0.3393(12) 0.7539(4) 0.3974(5) 0.066(4) Uani 0.67 1 d D . P A 1
H24 H 0.293468 0.772128 0.363563 0.080 Uiso 0.67 1 calc R U P A 1
H25 H 0.419351 0.777115 0.405024 0.080 Uiso 0.67 1 calc R U P A 1
C26A C 0.4444(10) 0.6594(7) 0.4351(4) 0.049(4) Uiso 0.67 1 d D . P A 1
H26 H 0.467854 0.617919 0.425454 0.059 Uiso 0.67 1 calc R U P A 1
H27 H 0.524585 0.681403 0.445479 0.059 Uiso 0.67 1 calc R U P A 1
C30A C 0.3175(13) 0.7255(3) 0.5055(4) 0.051(4) Uani 0.67 1 d D . P A 1
H28 H 0.259118 0.725969 0.540175 0.061 Uiso 0.67 1 calc R U P A 1
H29 H 0.398881 0.746565 0.515722 0.061 Uiso 0.67 1 calc R U P A 1
C29B C 0.4007(18) 0.7625(9) 0.4675(8) 0.048(6) Uani 0.33 1 d D . P A 2
H30 H 0.457606 0.759582 0.502602 0.058 Uiso 0.33 1 calc R U P A 2
H31 H 0.371526 0.804235 0.463822 0.058 Uiso 0.33 1 calc R U P A 2
C27B C 0.5256(18) 0.6804(6) 0.4204(12) 0.060(8) Uani 0.33 1 d D . P A 2
H32 H 0.581236 0.677464 0.455912 0.072 Uiso 0.33 1 calc R U P A 2
H33 H 0.577096 0.667638 0.385810 0.072 Uiso 0.33 1 calc R U P A 2
C28B C 0.4779(18) 0.7446(7) 0.4121(8) 0.044(6) Uani 0.33 1 d D . P A 2
H34 H 0.421656 0.747389 0.376838 0.052 Uiso 0.33 1 calc R U P A 2
H35 H 0.552918 0.771634 0.406707 0.052 Uiso 0.33 1 calc R U P A 2
C26B C 0.4047(18) 0.6406(8) 0.4274(5) 0.035(7) Uiso 0.33 1 d D . P A 2
H36 H 0.429086 0.598073 0.428788 0.042 Uiso 0.33 1 calc R U P A 2
H37 H 0.342548 0.646928 0.394670 0.042 Uiso 0.33 1 calc R U P A 2
C30B C 0.2817(15) 0.7218(4) 0.4757(12) 0.037(7) Uiso 0.33 1 d D . P A 2
H38 H 0.226676 0.721083 0.439882 0.045 Uiso 0.33 1 calc R U P A 2
H39 H 0.228397 0.734228 0.509828 0.045 Uiso 0.33 1 calc R U P A 2
H40 H 0.639(5) 0.458(2) 0.583(2) 0.040(17) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 O5 1.470(6) . ?
P001 O6 1.573(5) . ?
P001 C51 1.771(8) . ?
P001 H40 1.40(6) . ?
O1 C1 1.433(8) . ?
O1 H 0.8400 . ?
O2 C4 1.439(8) . ?
O2 HA 0.8400 . ?
O3 C25 1.407(10) . ?
O3 C2 1.429(8) . ?
O6 C57 1.467(11) . ?
O4 C3 1.406(8) . ?
O4 C25 1.414(9) . ?
C9 C10 1.396(11) . ?
C9 C8 1.400(11) . ?
C9 C14 1.433(10) . ?
C35 C36 1.388(11) . ?
C35 C34 1.409(11) . ?
C35 C40 1.410(10) . ?
C32 C33 1.395(10) . ?
C32 C31 1.396(10) . ?
C32 HB 0.9500 . ?
C50 C49 1.409(10) . ?
C50 C45 1.415(11) . ?
C50 C41 1.429(10) . ?
C40 C31 1.415(10) . ?
C40 C39 1.433(11) . ?
C5 C6 1.360(10) . ?
C5 C14 1.426(10) . ?
C5 C1 1.553(10) . ?
C12 C13 1.361(10) . ?
C12 C11 1.397(11) . ?
C12 HC 0.9500 . ?
C23 C22 1.359(11) . ?
C23 C24 1.405(10) . ?
C23 HD 0.9500 . ?
C14 C13 1.415(10) . ?
C22 C21 1.406(11) . ?
C22 HE 0.9500 . ?
C15 C16 1.381(10) . ?
C15 C24 1.425(10) . ?
C15 C1 1.520(11) . ?
C7 C8 1.328(10) . ?
C7 C6 1.394(10) . ?
C7 HF 0.9500 . ?
C19 C20 1.390(12) . ?
C19 C18 1.407(12) . ?
C19 C24 1.435(11) . ?
C8 HG 0.9500 . ?
C4 C41 1.529(11) . ?
C4 C3 1.546(10) . ?
C4 C31 1.558(10) . ?
C6 HH 0.9500 . ?
C49 C48 1.357(10) . ?
C49 HI 0.9500 . ?
C3 C2 1.542(11) . ?
C3 HJ 1.0000 . ?
C33 C34 1.365(10) . ?
C33 HK 0.9500 . ?
C39 C38 1.361(10) . ?
C39 HL 0.9500 . ?
C1 C2 1.546(10) . ?
C20 C21 1.360(12) . ?
C20 HM 0.9500 . ?
C13 HN 0.9500 . ?
C21 HO 0.9500 . ?
C52 C53 1.352(13) . ?
C52 C51 1.381(11) . ?
C52 HP 0.9500 . ?
C41 C42 1.370(10) . ?
C36 C37 1.340(12) . ?
C36 HQ 0.9500 . ?
C42 C43 1.414(12) . ?
C42 HR 0.9500 . ?
C38 C37 1.389(11) . ?
C38 HS 0.9500 . ?
C2 HT 1.0000 . ?
C11 C10 1.351(12) . ?
C11 HU 0.9500 . ?
C51 C56 1.381(12) . ?
C48 C47 1.418(12) . ?
C48 HV 0.9500 . ?
C25 C26A 1.5395(15) . ?
C25 C30A 1.5399(15) . ?
C25 C30B 1.5399(15) . ?
C25 C26B 1.5402(15) . ?
C44 C43 1.343(12) . ?
C44 C45 1.395(12) . ?
C44 HW 0.9500 . ?
C37 HX 0.9500 . ?
C47 C46 1.350(12) . ?
C47 HY 0.9500 . ?
C45 C46 1.409(12) . ?
C34 HZ 0.9500 . ?
C17 C18 1.311(12) . ?
C17 C16 1.403(11) . ?
C17 H1 0.9500 . ?
C16 H2 0.9500 . ?
C53 C54 1.351(15) . ?
C53 H3 0.9500 . ?
C43 H4 0.9500 . ?
C10 H5 0.9500 . ?
C18 H6 0.9500 . ?
C46 H7 0.9500 . ?
C56 C55 1.368(13) . ?
C56 H8 0.9500 . ?
C54 C55 1.378(15) . ?
C54 H9 0.9500 . ?
C63 C62 1.298(16) . ?
C63 C64 1.435(17) . ?
C63 H63 0.9500 . ?
C57 C58 1.421(15) . ?
C57 C61 1.467(14) . ?
C57 H10 1.0000 . ?
C55 H11 0.9500 . ?
C66 C65 1.341(16) . ?
C66 C67 1.396(16) . ?
C66 H66 0.9500 . ?
C62 C67 1.402(17) . ?
C62 C68 1.417(17) . ?
C67 H67 0.9500 . ?
C60 C59 1.463(17) . ?
C60 C61 1.485(17) . ?
C60 H12 0.9900 . ?
C60 H13 0.9900 . ?
C58 C59 1.417(16) . ?
C58 H14 0.9900 . ?
C58 H15 0.9900 . ?
C59 H16 0.9900 . ?
C59 H17 0.9900 . ?
C64 C65 1.378(16) . ?
C64 H64 0.9500 . ?
C61 H18 0.9900 . ?
C61 H19 0.9900 . ?
C65 H65 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C29A C30A 1.5397(15) . ?
C29A C28A 1.5397(15) . ?
C29A H20 0.9900 . ?
C29A H21 0.9900 . ?
C27A C26A 1.5395(15) . ?
C27A C28A 1.5397(15) . ?
C27A H22 0.9900 . ?
C27A H23 0.9900 . ?
C28A H24 0.9900 . ?
C28A H25 0.9900 . ?
C26A H26 0.9900 . ?
C26A H27 0.9900 . ?
C30A H28 0.9900 . ?
C30A H29 0.9900 . ?
C29B C30B 1.5398(15) . ?
C29B C28B 1.5400(15) . ?
C29B H30 0.9900 . ?
C29B H31 0.9900 . ?
C27B C28B 1.5398(15) . ?
C27B C26B 1.5400(15) . ?
C27B H32 0.9900 . ?
C27B H33 0.9900 . ?
C28B H34 0.9900 . ?
C28B H35 0.9900 . ?
C26B H36 0.9900 . ?
C26B H37 0.9900 . ?
C30B H38 0.9900 . ?
C30B H39 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
O5 P001 O6 115.5(3) . . ?
O5 P001 C51 112.4(4) . . ?
O6 P001 C51 108.1(4) . . ?
O5 P001 H40 111(2) . . ?
O6 P001 H40 99(2) . . ?
C51 P001 H40 110(2) . . ?
C1 O1 H 109.5 . . ?
C4 O2 HA 109.5 . . ?
C25 O3 C2 109.7(6) . . ?
C57 O6 P001 120.8(5) . . ?
C3 O4 C25 110.7(6) . . ?
C10 C9 C8 122.0(8) . . ?
C10 C9 C14 118.5(8) . . ?
C8 C9 C14 119.5(7) . . ?
C36 C35 C34 119.8(7) . . ?
C36 C35 C40 119.4(8) . . ?
C34 C35 C40 120.8(7) . . ?
C33 C32 C31 123.2(8) . . ?
C33 C32 HB 118.4 . . ?
C31 C32 HB 118.4 . . ?
C49 C50 C45 117.4(8) . . ?
C49 C50 C41 123.8(7) . . ?
C45 C50 C41 118.8(8) . . ?
C35 C40 C31 119.3(7) . . ?
C35 C40 C39 117.8(7) . . ?
C31 C40 C39 122.8(8) . . ?
C6 C5 C14 117.8(7) . . ?
C6 C5 C1 118.3(7) . . ?
C14 C5 C1 123.9(7) . . ?
C13 C12 C11 120.4(8) . . ?
C13 C12 HC 119.8 . . ?
C11 C12 HC 119.8 . . ?
C22 C23 C24 123.0(8) . . ?
C22 C23 HD 118.5 . . ?
C24 C23 HD 118.5 . . ?
C13 C14 C5 125.1(7) . . ?
C13 C14 C9 116.1(7) . . ?
C5 C14 C9 118.7(7) . . ?
C23 C22 C21 119.6(8) . . ?
C23 C22 HE 120.2 . . ?
C21 C22 HE 120.2 . . ?
C16 C15 C24 118.8(8) . . ?
C16 C15 C1 121.0(7) . . ?
C24 C15 C1 120.1(7) . . ?
C8 C7 C6 120.4(8) . . ?
C8 C7 HF 119.8 . . ?
C6 C7 HF 119.8 . . ?
C20 C19 C18 121.4(9) . . ?
C20 C19 C24 120.1(8) . . ?
C18 C19 C24 118.5(9) . . ?
C23 C24 C15 125.3(7) . . ?
C23 C24 C19 116.1(8) . . ?
C15 C24 C19 118.6(8) . . ?
C7 C8 C9 120.6(8) . . ?
C7 C8 HG 119.7 . . ?
C9 C8 HG 119.7 . . ?
O2 C4 C41 107.3(6) . . ?
O2 C4 C3 105.5(6) . . ?
C41 C4 C3 111.8(6) . . ?
O2 C4 C31 105.8(6) . . ?
C41 C4 C31 114.9(6) . . ?
C3 C4 C31 110.8(6) . . ?
C5 C6 C7 122.9(8) . . ?
C5 C6 HH 118.5 . . ?
C7 C6 HH 118.5 . . ?
C48 C49 C50 122.8(8) . . ?
C48 C49 HI 118.6 . . ?
C50 C49 HI 118.6 . . ?
O4 C3 C2 103.0(6) . . ?
O4 C3 C4 108.4(6) . . ?
C2 C3 C4 118.6(6) . . ?
O4 C3 HJ 108.8 . . ?
C2 C3 HJ 108.8 . . ?
C4 C3 HJ 108.8 . . ?
C34 C33 C32 119.2(8) . . ?
C34 C33 HK 120.4 . . ?
C32 C33 HK 120.4 . . ?
C38 C39 C40 118.7(8) . . ?
C38 C39 HL 120.7 . . ?
C40 C39 HL 120.7 . . ?
O1 C1 C15 103.6(6) . . ?
O1 C1 C2 105.5(5) . . ?
C15 C1 C2 113.5(6) . . ?
O1 C1 C5 109.8(6) . . ?
C15 C1 C5 113.4(6) . . ?
C2 C1 C5 110.6(6) . . ?
C21 C20 C19 121.5(9) . . ?
C21 C20 HM 119.3 . . ?
C19 C20 HM 119.3 . . ?
C12 C13 C14 122.9(8) . . ?
C12 C13 HN 118.6 . . ?
C14 C13 HN 118.6 . . ?
C20 C21 C22 119.6(9) . . ?
C20 C21 HO 120.2 . . ?
C22 C21 HO 120.2 . . ?
C53 C52 C51 119.7(9) . . ?
C53 C52 HP 120.1 . . ?
C51 C52 HP 120.1 . . ?
C42 C41 C50 118.1(7) . . ?
C42 C41 C4 121.2(7) . . ?
C50 C41 C4 120.6(7) . . ?
C37 C36 C35 123.0(9) . . ?
C37 C36 HQ 118.5 . . ?
C35 C36 HQ 118.5 . . ?
C41 C42 C43 122.4(8) . . ?
C41 C42 HR 118.8 . . ?
C43 C42 HR 118.8 . . ?
C39 C38 C37 123.3(9) . . ?
C39 C38 HS 118.4 . . ?
C37 C38 HS 118.4 . . ?
O3 C2 C3 100.8(6) . . ?
O3 C2 C1 109.0(6) . . ?
C3 C2 C1 118.7(6) . . ?
O3 C2 HT 109.3 . . ?
C3 C2 HT 109.3 . . ?
C1 C2 HT 109.3 . . ?
C10 C11 C12 118.1(8) . . ?
C10 C11 HU 120.9 . . ?
C12 C11 HU 120.9 . . ?
C52 C51 C56 118.7(8) . . ?
C52 C51 P001 120.5(7) . . ?
C56 C51 P001 120.7(7) . . ?
C49 C48 C47 118.6(9) . . ?
C49 C48 HV 120.7 . . ?
C47 C48 HV 120.7 . . ?
O3 C25 O4 105.5(5) . . ?
O3 C25 C26A 116.0(8) . . ?
O4 C25 C26A 106.8(7) . . ?
O3 C25 C30A 115.9(7) . . ?
O4 C25 C30A 99.3(6) . . ?
C26A C25 C30A 111.3(8) . . ?
O3 C25 C30B 100.2(8) . . ?
O4 C25 C30B 128.3(12) . . ?
O3 C25 C26B 93.0(8) . . ?
O4 C25 C26B 115.2(9) . . ?
C30B C25 C26B 107.1(13) . . ?
C32 C31 C40 117.4(7) . . ?
C32 C31 C4 118.3(7) . . ?
C40 C31 C4 124.3(7) . . ?
C43 C44 C45 121.4(9) . . ?
C43 C44 HW 119.3 . . ?
C45 C44 HW 119.3 . . ?
C36 C37 C38 117.8(9) . . ?
C36 C37 HX 121.1 . . ?
C38 C37 HX 121.1 . . ?
C46 C47 C48 120.9(9) . . ?
C46 C47 HY 119.5 . . ?
C48 C47 HY 119.5 . . ?
C44 C45 C46 120.3(9) . . ?
C44 C45 C50 120.0(9) . . ?
C46 C45 C50 119.6(9) . . ?
C33 C34 C35 120.0(8) . . ?
C33 C34 HZ 120.0 . . ?
C35 C34 HZ 120.0 . . ?
C18 C17 C16 120.8(9) . . ?
C18 C17 H1 119.6 . . ?
C16 C17 H1 119.6 . . ?
C15 C16 C17 121.1(9) . . ?
C15 C16 H2 119.5 . . ?
C17 C16 H2 119.5 . . ?
C54 C53 C52 121.3(10) . . ?
C54 C53 H3 119.3 . . ?
C52 C53 H3 119.3 . . ?
C44 C43 C42 119.0(8) . . ?
C44 C43 H4 120.5 . . ?
C42 C43 H4 120.5 . . ?
C11 C10 C9 123.9(9) . . ?
C11 C10 H5 118.0 . . ?
C9 C10 H5 118.0 . . ?
C17 C18 C19 122.1(9) . . ?
C17 C18 H6 118.9 . . ?
C19 C18 H6 118.9 . . ?
C47 C46 C45 120.7(9) . . ?
C47 C46 H7 119.7 . . ?
C45 C46 H7 119.7 . . ?
C55 C56 C51 121.2(10) . . ?
C55 C56 H8 119.4 . . ?
C51 C56 H8 119.4 . . ?
C53 C54 C55 120.5(11) . . ?
C53 C54 H9 119.7 . . ?
C55 C54 H9 119.7 . . ?
C62 C63 C64 120.0(15) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C58 C57 C61 102.8(9) . . ?
C58 C57 O6 108.2(11) . . ?
C61 C57 O6 113.8(10) . . ?
C58 C57 H10 110.6 . . ?
C61 C57 H10 110.6 . . ?
O6 C57 H10 110.6 . . ?
C56 C55 C54 118.4(11) . . ?
C56 C55 H11 120.8 . . ?
C54 C55 H11 120.8 . . ?
C65 C66 C67 120.6(14) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
C63 C62 C67 121.3(16) . . ?
C63 C62 C68 120.2(18) . . ?
C67 C62 C68 118.5(16) . . ?
C66 C67 C62 118.5(14) . . ?
C66 C67 H67 120.7 . . ?
C62 C67 H67 120.7 . . ?
C59 C60 C61 105.3(12) . . ?
C59 C60 H12 110.7 . . ?
C61 C60 H12 110.7 . . ?
C59 C60 H13 110.7 . . ?
C61 C60 H13 110.7 . . ?
H12 C60 H13 108.8 . . ?
C59 C58 C57 106.2(12) . . ?
C59 C58 H14 110.5 . . ?
C57 C58 H14 110.5 . . ?
C59 C58 H15 110.5 . . ?
C57 C58 H15 110.5 . . ?
H14 C58 H15 108.7 . . ?
C58 C59 C60 106.3(13) . . ?
C58 C59 H16 110.5 . . ?
C60 C59 H16 110.5 . . ?
C58 C59 H17 110.5 . . ?
C60 C59 H17 110.5 . . ?
H16 C59 H17 108.7 . . ?
C65 C64 C63 119.1(13) . . ?
C65 C64 H64 120.5 . . ?
C63 C64 H64 120.5 . . ?
C57 C61 C60 102.1(10) . . ?
C57 C61 H18 111.4 . . ?
C60 C61 H18 111.4 . . ?
C57 C61 H19 111.4 . . ?
C60 C61 H19 111.4 . . ?
H18 C61 H19 109.2 . . ?
C66 C65 C64 120.1(15) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C62 C68 H68A 109.5 . . ?
C62 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C62 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C30A C29A C28A 111.5(9) . . ?
C30A C29A H20 109.3 . . ?
C28A C29A H20 109.3 . . ?
C30A C29A H21 109.3 . . ?
C28A C29A H21 109.3 . . ?
H20 C29A H21 108.0 . . ?
C26A C27A C28A 110.8(10) . . ?
C26A C27A H22 109.5 . . ?
C28A C27A H22 109.5 . . ?
C26A C27A H23 109.5 . . ?
C28A C27A H23 109.5 . . ?
H22 C27A H23 108.1 . . ?
C27A C28A C29A 109.4(9) . . ?
C27A C28A H24 109.8 . . ?
C29A C28A H24 109.8 . . ?
C27A C28A H25 109.8 . . ?
C29A C28A H25 109.8 . . ?
H24 C28A H25 108.2 . . ?
C25 C26A C27A 105.8(7) . . ?
C25 C26A H26 110.6 . . ?
C27A C26A H26 110.6 . . ?
C25 C26A H27 110.6 . . ?
C27A C26A H27 110.6 . . ?
H26 C26A H27 108.7 . . ?
C29A C30A C25 105.9(8) . . ?
C29A C30A H28 110.6 . . ?
C25 C30A H28 110.6 . . ?
C29A C30A H29 110.6 . . ?
C25 C30A H29 110.6 . . ?
H28 C30A H29 108.7 . . ?
C30B C29B C28B 110.6(17) . . ?
C30B C29B H30 109.5 . . ?
C28B C29B H30 109.5 . . ?
C30B C29B H31 109.5 . . ?
C28B C29B H31 109.5 . . ?
H30 C29B H31 108.1 . . ?
C28B C27B C26B 107.5(15) . . ?
C28B C27B H32 110.2 . . ?
C26B C27B H32 110.2 . . ?
C28B C27B H33 110.2 . . ?
C26B C27B H33 110.2 . . ?
H32 C27B H33 108.5 . . ?
C27B C28B C29B 108.0(17) . . ?
C27B C28B H34 110.1 . . ?
C29B C28B H34 110.1 . . ?
C27B C28B H35 110.1 . . ?
C29B C28B H35 110.1 . . ?
H34 C28B H35 108.4 . . ?
C27B C26B C25 103.1(14) . . ?
C27B C26B H36 111.1 . . ?
C25 C26B H36 111.1 . . ?
C27B C26B H37 111.1 . . ?
C25 C26B H37 111.1 . . ?
H36 C26B H37 109.1 . . ?
C29B C30B C25 101.6(12) . . ?
C29B C30B H38 111.4 . . ?
C25 C30B H38 111.4 . . ?
C29B C30B H39 111.4 . . ?
C25 C30B H39 111.4 . . ?
H38 C30B H39 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 P001 O6 C57 -71.2(8) . . . . ?
C51 P001 O6 C57 55.8(8) . . . . ?
C36 C35 C40 C31 179.4(7) . . . . ?
C34 C35 C40 C31 -1.4(11) . . . . ?
C36 C35 C40 C39 2.3(11) . . . . ?
C34 C35 C40 C39 -178.4(7) . . . . ?
C6 C5 C14 C13 -178.9(7) . . . . ?
C1 C5 C14 C13 3.0(12) . . . . ?
C6 C5 C14 C9 -1.6(11) . . . . ?
C1 C5 C14 C9 -179.7(7) . . . . ?
C10 C9 C14 C13 -1.8(10) . . . . ?
C8 C9 C14 C13 180.0(7) . . . . ?
C10 C9 C14 C5 -179.3(7) . . . . ?
C8 C9 C14 C5 2.4(11) . . . . ?
C24 C23 C22 C21 -1.7(12) . . . . ?
C22 C23 C24 C15 179.7(7) . . . . ?
C22 C23 C24 C19 1.1(11) . . . . ?
C16 C15 C24 C23 -176.4(7) . . . . ?
C1 C15 C24 C23 -0.1(11) . . . . ?
C16 C15 C24 C19 2.1(11) . . . . ?
C1 C15 C24 C19 178.4(6) . . . . ?
C20 C19 C24 C23 -1.4(11) . . . . ?
C18 C19 C24 C23 178.9(7) . . . . ?
C20 C19 C24 C15 179.9(7) . . . . ?
C18 C19 C24 C15 0.3(11) . . . . ?
C6 C7 C8 C9 1.5(12) . . . . ?
C10 C9 C8 C7 179.5(8) . . . . ?
C14 C9 C8 C7 -2.3(12) . . . . ?
C14 C5 C6 C7 0.7(11) . . . . ?
C1 C5 C6 C7 178.9(7) . . . . ?
C8 C7 C6 C5 -0.7(12) . . . . ?
C45 C50 C49 C48 1.8(12) . . . . ?
C41 C50 C49 C48 -178.7(8) . . . . ?
C25 O4 C3 C2 -21.0(7) . . . . ?
C25 O4 C3 C4 -147.5(6) . . . . ?
O2 C4 C3 O4 -176.9(6) . . . . ?
C41 C4 C3 O4 -60.6(8) . . . . ?
C31 C4 C3 O4 69.0(8) . . . . ?
O2 C4 C3 C2 66.3(8) . . . . ?
C41 C4 C3 C2 -177.4(6) . . . . ?
C31 C4 C3 C2 -47.8(9) . . . . ?
C31 C32 C33 C34 1.6(12) . . . . ?
C35 C40 C39 C38 -1.4(12) . . . . ?
C31 C40 C39 C38 -178.3(8) . . . . ?
C16 C15 C1 O1 117.3(7) . . . . ?
C24 C15 C1 O1 -58.9(8) . . . . ?
C16 C15 C1 C2 3.5(9) . . . . ?
C24 C15 C1 C2 -172.8(6) . . . . ?
C16 C15 C1 C5 -123.7(7) . . . . ?
C24 C15 C1 C5 60.0(9) . . . . ?
C6 C5 C1 O1 -18.0(9) . . . . ?
C14 C5 C1 O1 160.0(7) . . . . ?
C6 C5 C1 C15 -133.3(7) . . . . ?
C14 C5 C1 C15 44.7(10) . . . . ?
C6 C5 C1 C2 97.9(8) . . . . ?
C14 C5 C1 C2 -84.0(9) . . . . ?
C18 C19 C20 C21 -177.9(8) . . . . ?
C24 C19 C20 C21 2.4(13) . . . . ?
C11 C12 C13 C14 -1.8(13) . . . . ?
C5 C14 C13 C12 179.5(8) . . . . ?
C9 C14 C13 C12 2.1(11) . . . . ?
C19 C20 C21 C22 -3.0(13) . . . . ?
C23 C22 C21 C20 2.6(12) . . . . ?
C49 C50 C41 C42 -174.9(7) . . . . ?
C45 C50 C41 C42 4.6(11) . . . . ?
C49 C50 C41 C4 2.1(11) . . . . ?
C45 C50 C41 C4 -178.4(7) . . . . ?
O2 C4 C41 C42 109.0(7) . . . . ?
C3 C4 C41 C42 -6.2(9) . . . . ?
C31 C4 C41 C42 -133.6(7) . . . . ?
O2 C4 C41 C50 -67.9(8) . . . . ?
C3 C4 C41 C50 176.9(6) . . . . ?
C31 C4 C41 C50 49.5(9) . . . . ?
C34 C35 C36 C37 179.0(8) . . . . ?
C40 C35 C36 C37 -1.7(13) . . . . ?
C50 C41 C42 C43 -1.2(11) . . . . ?
C4 C41 C42 C43 -178.2(7) . . . . ?
C40 C39 C38 C37 -0.3(14) . . . . ?
C25 O3 C2 C3 -30.2(7) . . . . ?
C25 O3 C2 C1 -155.8(6) . . . . ?
O4 C3 C2 O3 30.3(7) . . . . ?
C4 C3 C2 O3 149.9(6) . . . . ?
O4 C3 C2 C1 149.1(6) . . . . ?
C4 C3 C2 C1 -91.3(8) . . . . ?
O1 C1 C2 O3 -176.6(6) . . . . ?
C15 C1 C2 O3 -63.9(8) . . . . ?
C5 C1 C2 O3 64.8(8) . . . . ?
O1 C1 C2 C3 69.0(8) . . . . ?
C15 C1 C2 C3 -178.3(6) . . . . ?
C5 C1 C2 C3 -49.6(8) . . . . ?
C13 C12 C11 C10 1.0(13) . . . . ?
C53 C52 C51 C56 -1.5(13) . . . . ?
C53 C52 C51 P001 179.0(6) . . . . ?
O5 P001 C51 C52 5.2(8) . . . . ?
O6 P001 C51 C52 -123.5(7) . . . . ?
O5 P001 C51 C56 -174.2(7) . . . . ?
O6 P001 C51 C56 57.1(8) . . . . ?
C50 C49 C48 C47 -0.6(13) . . . . ?
C2 O3 C25 O4 18.5(7) . . . . ?
C2 O3 C25 C26A 136.5(7) . . . . ?
C2 O3 C25 C30A -90.2(8) . . . . ?
C2 O3 C25 C30B -116.3(12) . . . . ?
C2 O3 C25 C26B 135.7(9) . . . . ?
C3 O4 C25 O3 3.0(7) . . . . ?
C3 O4 C25 C26A -121.0(9) . . . . ?
C3 O4 C25 C30A 123.3(7) . . . . ?
C3 O4 C25 C30B 120.1(12) . . . . ?
C3 O4 C25 C26B -98.0(10) . . . . ?
C33 C32 C31 C40 -2.8(11) . . . . ?
C33 C32 C31 C4 177.2(7) . . . . ?
C35 C40 C31 C32 2.6(11) . . . . ?
C39 C40 C31 C32 179.5(7) . . . . ?
C35 C40 C31 C4 -177.4(7) . . . . ?
C39 C40 C31 C4 -0.5(12) . . . . ?
O2 C4 C31 C32 -18.5(9) . . . . ?
C41 C4 C31 C32 -136.8(7) . . . . ?
C3 C4 C31 C32 95.3(8) . . . . ?
O2 C4 C31 C40 161.4(7) . . . . ?
C41 C4 C31 C40 43.2(10) . . . . ?
C3 C4 C31 C40 -84.7(9) . . . . ?
C35 C36 C37 C38 0.0(14) . . . . ?
C39 C38 C37 C36 1.0(14) . . . . ?
C49 C48 C47 C46 -0.7(14) . . . . ?
C43 C44 C45 C46 178.2(9) . . . . ?
C43 C44 C45 C50 1.7(14) . . . . ?
C49 C50 C45 C44 174.6(8) . . . . ?
C41 C50 C45 C44 -5.0(12) . . . . ?
C49 C50 C45 C46 -1.9(13) . . . . ?
C41 C50 C45 C46 178.6(7) . . . . ?
C32 C33 C34 C35 -0.2(11) . . . . ?
C36 C35 C34 C33 179.4(7) . . . . ?
C40 C35 C34 C33 0.1(11) . . . . ?
C24 C15 C16 C17 -3.3(11) . . . . ?
C1 C15 C16 C17 -179.6(7) . . . . ?
C18 C17 C16 C15 2.0(13) . . . . ?
C51 C52 C53 C54 1.9(14) . . . . ?
C45 C44 C43 C42 1.8(14) . . . . ?
C41 C42 C43 C44 -2.0(13) . . . . ?
C12 C11 C10 C9 -0.8(14) . . . . ?
C8 C9 C10 C11 179.4(8) . . . . ?
C14 C9 C10 C11 1.2(13) . . . . ?
C16 C17 C18 C19 0.5(14) . . . . ?
C20 C19 C18 C17 178.7(8) . . . . ?
C24 C19 C18 C17 -1.6(13) . . . . ?
C48 C47 C46 C45 0.5(15) . . . . ?
C44 C45 C46 C47 -175.7(9) . . . . ?
C50 C45 C46 C47 0.8(14) . . . . ?
C52 C51 C56 C55 0.4(15) . . . . ?
P001 C51 C56 C55 179.9(9) . . . . ?
C52 C53 C54 C55 -1.1(18) . . . . ?
P001 O6 C57 C58 116.8(9) . . . . ?
P001 O6 C57 C61 -129.7(9) . . . . ?
C51 C56 C55 C54 0.3(19) . . . . ?
C53 C54 C55 C56 0.0(19) . . . . ?
C64 C63 C62 C67 2(2) . . . . ?
C64 C63 C62 C68 -178.6(14) . . . . ?
C65 C66 C67 C62 8(2) . . . . ?
C63 C62 C67 C66 -7(2) . . . . ?
C68 C62 C67 C66 174.1(14) . . . . ?
C61 C57 C58 C59 -40.1(14) . . . . ?
O6 C57 C58 C59 80.6(13) . . . . ?
C57 C58 C59 C60 23.5(17) . . . . ?
C61 C60 C59 C58 2.1(18) . . . . ?
C62 C63 C64 C65 1(2) . . . . ?
C58 C57 C61 C60 39.9(14) . . . . ?
O6 C57 C61 C60 -76.8(13) . . . . ?
C59 C60 C61 C57 -25.7(16) . . . . ?
C67 C66 C65 C64 -5(2) . . . . ?
C63 C64 C65 C66 0(2) . . . . ?
C26A C27A C28A C29A -58.4(12) . . . . ?
C30A C29A C28A C27A 57.8(12) . . . . ?
O3 C25 C26A C27A 70.6(12) . . . . ?
O4 C25 C26A C27A -172.2(9) . . . . ?
C30A C25 C26A C27A -64.8(13) . . . . ?
C28A C27A C26A C25 60.7(13) . . . . ?
C28A C29A C30A C25 -59.3(12) . . . . ?
O3 C25 C30A C29A -71.5(10) . . . . ?
O4 C25 C30A C29A 176.1(8) . . . . ?
C26A C25 C30A C29A 63.9(11) . . . . ?
C26B C27B C28B C29B 61(2) . . . . ?
C30B C29B C28B C27B -61(2) . . . . ?
C28B C27B C26B C25 -67(2) . . . . ?
O3 C25 C26B C27B 176.3(12) . . . . ?
O4 C25 C26B C27B -75.0(14) . . . . ?
C30B C25 C26B C27B 74.6(15) . . . . ?
C28B C29B C30B C25 64(2) . . . . ?
O3 C25 C30B C29B -168.2(14) . . . . ?
O4 C25 C30B C29B 72(2) . . . . ?
C26B C25 C30B C29B -71.8(18) . . . . ?

_refine_diff_density_max         0.207
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2143601'
loop_
_audit_author_name
_audit_author_address
'Tamas Holczbauer'
;Research Centre for Natural Sciences
Hungary
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
1-adamantyl (2-methylphenyl)-H-phosphinate and 
((2R,3R)-1,4-dioxaspiro[4.5]decane-2,3-diyl)
bis(di(naphthalen-1-yl)methanol)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C50 H42 O4, C17 H23 O2 P, C7 H8
;
_chemical_formula_sum            'C70.50 H69 O6 P'
_chemical_formula_weight         1043.22
# start Validation Reply Form
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The very high angle data was weakly diffracted. 
A full set of data was collected, however 
the very high angle data was poor and was omitted

;
_vrf_RINTA01_shelx               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: see answer at THETM01, above
;
_vrf_PLAT020_shelx               
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.226 Report
RESPONSE: see answer at THETM01, above
;
_vrf_PLAT089_shelx               
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........ 5.26 Note
RESPONSE: see answer at THETM01, above
;
_vrf_PLAT234_shelx               
;
PROBLEM: Large Hirshfeld Difference C8 --C9 . 0.26 Ang.
RESPONSE: Crystal was weakly diffracted. Disorder region is observed.
;
_vrf_PLAT340_shelx               
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02803 Ang.
RESPONSE: Crystal was weakly diffracted. Disorder region is observed.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 15 Note
RESPONSE: These low angle reflections are probably missing due to the beamstop.
;
# end Validation Reply Form

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

_cell_length_a                   10.2836(19)
_cell_length_b                   23.126(4)
_cell_length_c                   23.684(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5632.6(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    26801
_cell_measurement_theta_min      3.125
_cell_measurement_theta_max      25.53

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             2220
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.104
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2899
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
T.Higashi, Numerical Absorption Correction, NUMABS, 2002
T.Higashi, Empirical Absorption Correction, 2001
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_radiation_detector       RX
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 10.0000

_diffrn_reflns_number            47515
_diffrn_reflns_av_unetI/netI     0.1273
_diffrn_reflns_av_R_equivalents  0.2255
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.124
_diffrn_reflns_theta_max         21.491
_diffrn_reflns_theta_full        21.491
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6432
_reflns_number_gt                4477
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

_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       
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_cell_refinement       
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_data_reduction        
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_structure_solution    
;
  Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.
;

_computing_structure_refinement  
;
SHELXL-2018/3 (Sheldrick, 2018)
;

_computing_molecular_graphics    
;
Spek, A.L. (2003). J.Appl.Cryst. 36,7-13.

Olex2 1.3 (Dolomanov et al., 2009)
;

_computing_publication_material  
;
C. F. Macrae, J. Appl. Cryst., 41, 466-470, 2008

Olex2 1.3 (Dolomanov et al., 2009)
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1208P)²+17.6425P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1105 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(2)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         6432
_refine_ls_number_parameters     689
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1650
_refine_ls_R_factor_gt           0.1196
_refine_ls_wR_factor_ref         0.3109
_refine_ls_wR_factor_gt          0.2756
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.1175(7) 0.6299(2) 0.8203(2) 0.0799(18) Uani 1 1 d . . . . .
H1A H 0.054(9) 0.672(4) 0.786(4) 0.00(2) Uiso 1 1 d . . . . .
O3 O 0.4762(10) 0.7764(4) 0.6208(4) 0.045(3) Uani 1 1 d . . . . .
O4 O 0.3000(11) 0.7190(4) 0.6093(4) 0.053(3) Uani 1 1 d . . . . .
O2 O 0.4089(11) 0.6165(5) 0.7158(5) 0.056(3) Uani 1 1 d . . . . .
H2 H 0.353130 0.619658 0.741535 0.083 Uiso 1 1 calc R U . . .
O1 O 0.6051(11) 0.6878(4) 0.7345(4) 0.055(3) Uani 1 1 d . . . . .
H1 H 0.557567 0.661301 0.721711 0.083 Uiso 1 1 d R U . . .
O5 O 0.2550(14) 0.6221(6) 0.8104(5) 0.081(4) Uani 1 1 d . . . . .
C35 C 0.4785(18) 0.5678(6) 0.5190(7) 0.049(4) Uani 1 1 d . . . . .
C8 C 0.354(2) 0.8492(9) 0.8222(9) 0.074(6) Uani 1 1 d . . . . .
H8 H 0.306445 0.871741 0.848791 0.088 Uiso 1 1 calc R U . . .
C1 C 0.5782(16) 0.7397(7) 0.7059(7) 0.050(4) Uani 1 1 d . . . . .
C21 C 0.9958(19) 0.7859(7) 0.8217(9) 0.066(5) Uani 1 1 d . . . . .
H21 H 1.059779 0.789774 0.850408 0.080 Uiso 1 1 calc R U . . .
O6 O 0.0747(14) 0.6624(6) 0.8753(5) 0.082(4) Uani 1 1 d . . . . .
C20 C 1.0280(18) 0.7944(7) 0.7691(8) 0.055(5) Uani 1 1 d . . . . .
H20 H 1.115047 0.804605 0.760065 0.066 Uiso 1 1 calc R U . . .
C19 C 0.9356(16) 0.7887(7) 0.7251(8) 0.052(4) Uani 1 1 d . . . . .
C3 C 0.3654(14) 0.6977(6) 0.6576(6) 0.041(4) Uani 1 1 d . . . . .
H3 H 0.322613 0.715178 0.691489 0.049 Uiso 1 1 calc R U . . .
C17 C 0.8827(18) 0.7921(7) 0.6269(8) 0.058(5) Uani 1 1 d . . . . .
H17 H 0.905910 0.802110 0.589313 0.069 Uiso 1 1 calc R U . . .
C40 C 0.394(2) 0.5928(7) 0.5598(7) 0.061(5) Uani 1 1 d . . . . .
C6 C 0.4276(16) 0.7585(8) 0.7882(6) 0.052(4) Uani 1 1 d . . . . .
H6 H 0.427472 0.717639 0.792591 0.062 Uiso 1 1 calc R U . . .
C13 C 0.5583(17) 0.8741(7) 0.6952(7) 0.056(5) Uani 1 1 d . . . . .
H13 H 0.606001 0.853732 0.667203 0.067 Uiso 1 1 calc R U . . .
C25 C 0.3693(16) 0.7648(6) 0.5840(6) 0.047(4) Uani 1 1 d . . . . .
C50 C 0.1773(18) 0.5524(6) 0.6689(7) 0.054(5) Uani 1 1 d . . . . .
C41 C 0.2064(16) 0.6130(7) 0.6656(6) 0.046(4) Uani 1 1 d . . . . .
C7 C 0.3564(15) 0.7902(9) 0.8252(7) 0.060(5) Uani 1 1 d . . . . .
H7 H 0.307614 0.771048 0.853654 0.072 Uiso 1 1 calc R U . . .
C24 C 0.8066(16) 0.7727(6) 0.7380(7) 0.044(4) Uani 1 1 d . . . . .
C4 C 0.3513(16) 0.6314(7) 0.6627(6) 0.049(4) Uani 1 1 d . . . . .
C16 C 0.7558(18) 0.7715(7) 0.6379(7) 0.057(5) Uani 1 1 d . . . . .
H16 H 0.697559 0.763584 0.607784 0.068 Uiso 1 1 calc R U . . .
C29 C 0.3551(17) 0.8656(8) 0.5490(7) 0.062(5) Uani 1 1 d . . . . .
H29A H 0.297147 0.899656 0.545762 0.074 Uiso 1 1 calc R U . . .
H29B H 0.432770 0.877682 0.570673 0.074 Uiso 1 1 calc R U . . .
C33 C 0.638(2) 0.5585(8) 0.5921(8) 0.068(5) Uani 1 1 d . . . . .
H33 H 0.721899 0.545913 0.604098 0.082 Uiso 1 1 calc R U . . .
C45 C 0.0404(19) 0.5370(8) 0.6725(7) 0.062(5) Uani 1 1 d . . . . .
C12 C 0.5505(18) 0.9332(8) 0.6943(7) 0.060(5) Uani 1 1 d . . . . .
H12 H 0.594102 0.953176 0.664781 0.072 Uiso 1 1 calc R U . . .
C47 C 0.102(2) 0.4350(8) 0.6756(9) 0.080(6) Uani 1 1 d . . . . .
H47 H 0.078350 0.395399 0.678681 0.096 Uiso 1 1 calc R U . . .
C9 C 0.4239(16) 0.8750(9) 0.7781(7) 0.055(5) Uani 1 1 d . . . . .
C15 C 0.7179(16) 0.7632(6) 0.6932(6) 0.043(4) Uani 1 1 d . . . . .
C28 C 0.397(2) 0.8484(8) 0.4916(8) 0.071(6) Uani 1 1 d . . . . .
H28A H 0.445865 0.880436 0.473862 0.085 Uiso 1 1 calc R U . . .
H28B H 0.319502 0.840256 0.468036 0.085 Uiso 1 1 calc R U . . .
C5 C 0.5014(16) 0.7819(8) 0.7438(7) 0.052(5) Uani 1 1 d . . . . .
C44 C -0.0531(17) 0.5785(8) 0.6749(7) 0.059(5) Uani 1 1 d . . . . .
H44 H -0.141832 0.567573 0.677987 0.071 Uiso 1 1 calc R U . . .
C42 C 0.1105(19) 0.6524(7) 0.6678(7) 0.060(5) Uani 1 1 d . . . . .
H42 H 0.131824 0.692313 0.665633 0.071 Uiso 1 1 calc R U . . .
C18 C 0.9705(17) 0.7979(6) 0.6679(8) 0.053(4) Uani 1 1 d . . . . .
H18 H 1.057292 0.808334 0.658700 0.063 Uiso 1 1 calc R U . . .
C23 C 0.7770(18) 0.7639(7) 0.7962(7) 0.058(5) Uani 1 1 d . . . . .
H23 H 0.691411 0.752793 0.806772 0.069 Uiso 1 1 calc R U . . .
C27 C 0.484(2) 0.7938(8) 0.4948(7) 0.069(6) Uani 1 1 d . . . . .
H27A H 0.505788 0.780909 0.456094 0.083 Uiso 1 1 calc R U . . .
H27B H 0.565860 0.803386 0.514542 0.083 Uiso 1 1 calc R U . . .
C46 C 0.011(2) 0.4760(9) 0.6737(7) 0.073(6) Uani 1 1 d . . . . .
H46 H -0.077892 0.464532 0.673073 0.088 Uiso 1 1 calc R U . . .
C32 C 0.5583(18) 0.5837(7) 0.6298(9) 0.061(5) Uani 1 1 d . . . . .
H32 H 0.589201 0.589360 0.667162 0.073 Uiso 1 1 calc R U . . .
C39 C 0.2647(19) 0.6082(7) 0.5398(7) 0.059(5) Uani 1 1 d . . . . .
H39 H 0.203298 0.625005 0.564859 0.071 Uiso 1 1 calc R U . . .
C22 C 0.8675(18) 0.7711(7) 0.8365(7) 0.052(4) Uani 1 1 d . . . . .
H22 H 0.844883 0.766190 0.875068 0.063 Uiso 1 1 calc R U . . .
C11 C 0.4818(18) 0.9659(7) 0.7343(9) 0.060(5) Uani 1 1 d . . . . .
H11 H 0.479473 1.006980 0.732852 0.072 Uiso 1 1 calc R U . . .
C31 C 0.4324(18) 0.6021(7) 0.6170(8) 0.057(5) Uani 1 1 d . . . . .
C38 C 0.2335(17) 0.5987(7) 0.4865(8) 0.059(5) Uani 1 1 d . . . . .
H38 H 0.148611 0.608897 0.474161 0.070 Uiso 1 1 calc R U . . .
C37 C 0.3197(18) 0.5742(8) 0.4471(8) 0.064(5) Uani 1 1 d . . . . .
H37 H 0.293497 0.567581 0.409149 0.076 Uiso 1 1 calc R U . . .
C14 C 0.4947(18) 0.8445(8) 0.7383(7) 0.057(5) Uani 1 1 d . . . . .
C10 C 0.4200(19) 0.9362(10) 0.7743(8) 0.071(6) Uani 1 1 d . . . . .
H10 H 0.370968 0.956988 0.801587 0.085 Uiso 1 1 calc R U . . .
C43 C -0.0204(18) 0.6361(9) 0.6730(8) 0.069(5) Uani 1 1 d . . . . .
H43 H -0.086249 0.664855 0.675274 0.083 Uiso 1 1 calc R U . . .
C26 C 0.4154(19) 0.7459(7) 0.5256(6) 0.059(5) Uani 1 1 d . . . . .
H26A H 0.475255 0.712625 0.529601 0.071 Uiso 1 1 calc R U . . .
H26B H 0.339577 0.733034 0.503122 0.071 Uiso 1 1 calc R U . . .
C56 C 0.119(2) 0.5104(9) 0.8133(7) 0.072(6) Uani 1 1 d . . . . .
H56 H 0.210589 0.513430 0.810677 0.086 Uiso 1 1 calc R U . . .
C34 C 0.602(2) 0.5506(8) 0.5370(9) 0.078(6) Uani 1 1 d . . . . .
H34 H 0.661327 0.533386 0.511058 0.094 Uiso 1 1 calc R U . . .
C52 C -0.093(2) 0.5551(10) 0.8210(9) 0.080(6) Uani 1 1 d . . . . .
C51 C 0.037(2) 0.5602(8) 0.8192(8) 0.076(6) Uani 1 1 d . . . . .
C58 C 0.098(2) 0.6521(9) 0.9350(8) 0.073(6) Uani 1 1 d . . . . .
C48 C 0.234(2) 0.4515(8) 0.6730(8) 0.072(5) Uani 1 1 d . . . . .
H48 H 0.299385 0.422585 0.673456 0.087 Uiso 1 1 calc R U . . .
C49 C 0.2682(19) 0.5083(7) 0.6697(7) 0.062(5) Uani 1 1 d . . . . .
H49 H 0.357863 0.517933 0.667899 0.074 Uiso 1 1 calc R U . . .
C53 C -0.144(2) 0.5005(12) 0.8202(11) 0.098(7) Uani 1 1 d . . . . .
H53 H -0.235638 0.495501 0.821632 0.118 Uiso 1 1 calc R U . . .
C55 C 0.056(3) 0.4575(10) 0.8117(9) 0.095(8) Uani 1 1 d . . . . .
H55 H 0.104472 0.423083 0.806305 0.114 Uiso 1 1 calc R U . . .
C2 C 0.5009(15) 0.7260(6) 0.6517(6) 0.046(4) Uani 1 1 d . . . . .
H2A H 0.555620 0.700047 0.627709 0.055 Uiso 1 1 calc R U . . .
C30 C 0.2857(16) 0.8195(7) 0.5814(7) 0.049(4) Uani 1 1 d . . . . .
H30A H 0.201655 0.810613 0.562926 0.059 Uiso 1 1 calc R U . . .
H30B H 0.267410 0.833295 0.620185 0.059 Uiso 1 1 calc R U . . .
C36 C 0.437(2) 0.5608(8) 0.4642(7) 0.066(6) Uani 1 1 d . . . . .
H36 H 0.497001 0.545476 0.437393 0.080 Uiso 1 1 calc R U . . .
C64 C 0.141(3) 0.5923(10) 0.9478(8) 0.096(7) Uani 1 1 d . . . . .
H64A H 0.223330 0.583889 0.927510 0.115 Uiso 1 1 calc R U . . .
H64B H 0.074638 0.564281 0.935099 0.115 Uiso 1 1 calc R U . . .
C54 C -0.068(3) 0.4545(11) 0.8173(11) 0.099(8) Uani 1 1 d . . . . .
H54 H -0.107394 0.417394 0.819632 0.119 Uiso 1 1 calc R U . . .
C62 C -0.001(3) 0.6554(11) 1.0277(9) 0.091(7) Uani 1 1 d . . . . .
H62 H -0.086602 0.660939 1.046928 0.109 Uiso 1 1 calc R U . . .
C59 C 0.192(2) 0.6974(10) 0.9526(8) 0.095(7) Uani 1 1 d . . . . .
H59A H 0.156994 0.736220 0.943248 0.114 Uiso 1 1 calc R U . . .
H59B H 0.275252 0.692238 0.932473 0.114 Uiso 1 1 calc R U . . .
C66 C 0.269(3) 0.6296(15) 1.0294(11) 0.125(10) Uani 1 1 d . . . . .
H66A H 0.348621 0.623304 1.006680 0.150 Uiso 1 1 calc R U . . .
H66B H 0.291247 0.624527 1.069810 0.150 Uiso 1 1 calc R U . . .
C57 C -0.184(2) 0.6056(10) 0.8215(11) 0.103(7) Uani 1 1 d . . . . .
H57A H -0.174391 0.626495 0.857295 0.154 Uiso 1 1 calc R U . . .
H57B H -0.273286 0.591913 0.817526 0.154 Uiso 1 1 calc R U . . .
H57C H -0.162326 0.631480 0.790106 0.154 Uiso 1 1 calc R U . . .
C67 C 0.042(3) 0.6001(11) 1.0421(9) 0.092(7) Uani 1 1 d . . . . .
H67A H -0.025622 0.571334 1.032224 0.110 Uiso 1 1 calc R U . . .
H67B H 0.057238 0.598030 1.083303 0.110 Uiso 1 1 calc R U . . .
C65 C 0.162(3) 0.5866(11) 1.0120(9) 0.095(7) Uani 1 1 d . . . . .
H65 H 0.190639 0.546307 1.021212 0.114 Uiso 1 1 calc R U . . .
C60 C 0.214(3) 0.6921(14) 1.0188(10) 0.126(11) Uani 1 1 d . . . . .
H60 H 0.276311 0.722058 1.032196 0.151 Uiso 1 1 calc R U . . .
C61 C 0.081(3) 0.6998(12) 1.0475(9) 0.117(10) Uani 1 1 d . . . . .
H61A H 0.091119 0.697081 1.088995 0.140 Uiso 1 1 calc R U . . .
H61B H 0.044478 0.738095 1.038111 0.140 Uiso 1 1 calc R U . . .
C63 C -0.027(3) 0.6606(12) 0.9640(9) 0.114(9) Uani 1 1 d . . . . .
H63A H -0.090456 0.630885 0.951865 0.136 Uiso 1 1 calc R U . . .
H63B H -0.063079 0.699231 0.955068 0.136 Uiso 1 1 calc R U . . .
C68A C 0.571(3) 0.6174(10) 0.9283(10) 0.067(10) Uiso 0.5 1 d DG . P . .
C69A C 0.627(2) 0.6277(9) 0.9808(11) 0.075(11) Uiso 0.5 1 d G . P . .
H69A H 0.665389 0.664135 0.988672 0.090 Uiso 0.5 1 calc R U P . .
C70A C 0.625(3) 0.5848(12) 1.0219(9) 0.105(15) Uiso 0.5 1 d G . P . .
H70A H 0.663528 0.591802 1.057753 0.126 Uiso 0.5 1 calc R U P . .
C71A C 0.569(3) 0.5315(11) 1.0104(11) 0.095(14) Uiso 0.5 1 d G . P . .
H71A H 0.567998 0.502132 1.038401 0.113 Uiso 0.5 1 calc R U P . .
C72A C 0.513(3) 0.5212(10) 0.9578(12) 0.084(13) Uiso 0.5 1 d G . P . .
H72A H 0.474328 0.484793 0.949968 0.101 Uiso 0.5 1 calc R U P . .
C73A C 0.514(3) 0.5642(12) 0.9168(9) 0.124(18) Uiso 0.5 1 d G . P . .
H73A H 0.476187 0.557125 0.880885 0.149 Uiso 0.5 1 calc R U P . .
C74A C 0.533(6) 0.658(2) 0.886(2) 0.14(2) Uiso 0.5 1 d D . P . .
H74A H 0.496318 0.637816 0.853218 0.211 Uiso 0.5 1 calc R U P . .
H74B H 0.466999 0.684695 0.901262 0.211 Uiso 0.5 1 calc R U P . .
H74C H 0.608789 0.680809 0.873675 0.211 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O5 1.445(15) . ?
P1 O6 1.567(13) . ?
P1 C51 1.81(2) . ?
P1 H1A 1.43(9) . ?
O3 C2 1.400(16) . ?
O3 C25 1.428(18) . ?
O4 C25 1.410(17) . ?
O4 C3 1.416(17) . ?
O2 C4 1.432(18) . ?
O2 H2 0.8400 . ?
O1 C1 1.406(17) . ?
O1 H1 0.8400 . ?
C35 C36 1.37(2) . ?
C35 C34 1.40(3) . ?
C35 C40 1.42(2) . ?
C8 C7 1.37(2) . ?
C8 C9 1.40(3) . ?
C8 H8 0.9500 . ?
C1 C2 1.54(2) . ?
C1 C5 1.55(2) . ?
C1 C15 1.56(2) . ?
C21 C20 1.30(2) . ?
C21 C22 1.41(2) . ?
C21 H21 0.9500 . ?
O6 C58 1.45(2) . ?
C20 C19 1.42(2) . ?
C20 H20 0.9500 . ?
C19 C24 1.41(2) . ?
C19 C18 1.42(2) . ?
C3 C4 1.54(2) . ?
C3 C2 1.55(2) . ?
C3 H3 1.0000 . ?
C17 C18 1.33(2) . ?
C17 C16 1.41(2) . ?
C17 H17 0.9500 . ?
C40 C31 1.43(2) . ?
C40 C39 1.45(2) . ?
C6 C7 1.36(2) . ?
C6 C5 1.40(2) . ?
C6 H6 0.9500 . ?
C13 C12 1.37(2) . ?
C13 C14 1.39(2) . ?
C13 H13 0.9500 . ?
C25 C26 1.52(2) . ?
C25 C30 1.53(2) . ?
C50 C49 1.38(2) . ?
C50 C41 1.44(2) . ?
C50 C45 1.45(2) . ?
C41 C42 1.34(2) . ?
C41 C4 1.55(2) . ?
C7 H7 0.9500 . ?
C24 C15 1.42(2) . ?
C24 C23 1.43(2) . ?
C4 C31 1.53(2) . ?
C16 C15 1.38(2) . ?
C16 H16 0.9500 . ?
C29 C28 1.48(2) . ?
C29 C30 1.50(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C33 C32 1.35(2) . ?
C33 C34 1.37(3) . ?
C33 H33 0.9500 . ?
C45 C44 1.36(2) . ?
C45 C46 1.44(2) . ?
C12 C11 1.40(2) . ?
C12 H12 0.9500 . ?
C47 C46 1.33(3) . ?
C47 C48 1.41(3) . ?
C47 H47 0.9500 . ?
C9 C14 1.39(2) . ?
C9 C10 1.42(3) . ?
C28 C27 1.55(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C5 C14 1.45(2) . ?
C44 C43 1.38(2) . ?
C44 H44 0.9500 . ?
C42 C43 1.40(2) . ?
C42 H42 0.9500 . ?
C18 H18 0.9500 . ?
C23 C22 1.34(2) . ?
C23 H23 0.9500 . ?
C27 C26 1.50(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C46 H46 0.9500 . ?
C32 C31 1.40(2) . ?
C32 H32 0.9500 . ?
C39 C38 1.32(2) . ?
C39 H39 0.9500 . ?
C22 H22 0.9500 . ?
C11 C10 1.33(3) . ?
C11 H11 0.9500 . ?
C38 C37 1.41(2) . ?
C38 H38 0.9500 . ?
C37 C36 1.31(2) . ?
C37 H37 0.9500 . ?
C10 H10 0.9500 . ?
C43 H43 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C56 C55 1.39(3) . ?
C56 C51 1.43(3) . ?
C56 H56 0.9500 . ?
C34 H34 0.9500 . ?
C52 C51 1.35(3) . ?
C52 C53 1.37(3) . ?
C52 C57 1.49(3) . ?
C58 C63 1.47(3) . ?
C58 C59 1.48(3) . ?
C58 C64 1.48(3) . ?
C48 C49 1.36(2) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C53 C54 1.32(3) . ?
C53 H53 0.9500 . ?
C55 C54 1.28(3) . ?
C55 H55 0.9500 . ?
C2 H2A 1.0000 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C36 H36 0.9500 . ?
C64 C65 1.54(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C54 H54 0.9500 . ?
C62 C67 1.40(3) . ?
C62 C61 1.41(3) . ?
C62 C63 1.54(3) . ?
C62 H62 1.0000 . ?
C59 C60 1.59(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C66 C65 1.54(3) . ?
C66 C60 1.57(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C67 C65 1.46(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C65 H65 1.0000 . ?
C60 C61 1.53(4) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C68A C69A 1.3900 . ?
C68A C73A 1.3900 . ?
C68A C74A 1.44(3) . ?
C69A C70A 1.3900 . ?
C69A H69A 0.9500 . ?
C70A C71A 1.3900 . ?
C70A H70A 0.9500 . ?
C71A C72A 1.3900 . ?
C71A H71A 0.9500 . ?
C72A C73A 1.3900 . ?
C72A H72A 0.9500 . ?
C73A H73A 0.9500 . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 P1 O6 118.1(8) . . ?
O5 P1 C51 109.4(10) . . ?
O6 P1 C51 108.1(9) . . ?
O5 P1 H1A 116(4) . . ?
O6 P1 H1A 91(4) . . ?
C51 P1 H1A 113(4) . . ?
C2 O3 C25 107.6(10) . . ?
C25 O4 C3 111.5(11) . . ?
C4 O2 H2 109.5 . . ?
C1 O1 H1 109.4 . . ?
C36 C35 C34 122.2(18) . . ?
C36 C35 C40 120.1(18) . . ?
C34 C35 C40 117.7(16) . . ?
C7 C8 C9 116.9(18) . . ?
C7 C8 H8 121.6 . . ?
C9 C8 H8 121.6 . . ?
O1 C1 C2 109.2(12) . . ?
O1 C1 C5 111.0(13) . . ?
C2 C1 C5 110.5(13) . . ?
O1 C1 C15 102.1(12) . . ?
C2 C1 C15 112.6(13) . . ?
C5 C1 C15 111.2(13) . . ?
C20 C21 C22 120.8(19) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C58 O6 P1 133.2(13) . . ?
C21 C20 C19 121.3(18) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C24 C19 C20 119.7(16) . . ?
C24 C19 C18 119.0(16) . . ?
C20 C19 C18 121.3(16) . . ?
O4 C3 C4 111.4(12) . . ?
O4 C3 C2 101.9(11) . . ?
C4 C3 C2 120.8(12) . . ?
O4 C3 H3 107.3 . . ?
C4 C3 H3 107.3 . . ?
C2 C3 H3 107.3 . . ?
C18 C17 C16 121.6(16) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C35 C40 C31 122.3(18) . . ?
C35 C40 C39 115.9(15) . . ?
C31 C40 C39 121.7(18) . . ?
C7 C6 C5 124.4(18) . . ?
C7 C6 H6 117.8 . . ?
C5 C6 H6 117.8 . . ?
C12 C13 C14 118.4(18) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
O4 C25 O3 105.7(10) . . ?
O4 C25 C26 109.2(13) . . ?
O3 C25 C26 111.6(14) . . ?
O4 C25 C30 110.7(13) . . ?
O3 C25 C30 107.5(12) . . ?
C26 C25 C30 112.0(12) . . ?
C49 C50 C41 125.4(17) . . ?
C49 C50 C45 118.2(15) . . ?
C41 C50 C45 116.4(15) . . ?
C42 C41 C50 120.5(15) . . ?
C42 C41 C4 121.4(14) . . ?
C50 C41 C4 118.1(14) . . ?
C6 C7 C8 121.2(18) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C19 C24 C15 118.8(14) . . ?
C19 C24 C23 116.6(16) . . ?
C15 C24 C23 124.4(15) . . ?
O2 C4 C31 106.9(13) . . ?
O2 C4 C3 105.6(12) . . ?
C31 C4 C3 109.5(12) . . ?
O2 C4 C41 107.0(12) . . ?
C31 C4 C41 115.7(13) . . ?
C3 C4 C41 111.5(13) . . ?
C15 C16 C17 119.0(17) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C28 C29 C30 114.7(16) . . ?
C28 C29 H29A 108.6 . . ?
C30 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
C30 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C32 C33 C34 122(2) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C44 C45 C46 122.6(19) . . ?
C44 C45 C50 121.0(16) . . ?
C46 C45 C50 116.4(18) . . ?
C13 C12 C11 123.8(18) . . ?
C13 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
C46 C47 C48 118.8(18) . . ?
C46 C47 H47 120.6 . . ?
C48 C47 H47 120.6 . . ?
C14 C9 C8 124.1(19) . . ?
C14 C9 C10 118.7(17) . . ?
C8 C9 C10 117.2(18) . . ?
C16 C15 C24 120.5(15) . . ?
C16 C15 C1 119.4(15) . . ?
C24 C15 C1 120.0(13) . . ?
C29 C28 C27 110.1(14) . . ?
C29 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.2 . . ?
C6 C5 C14 115.2(15) . . ?
C6 C5 C1 117.9(15) . . ?
C14 C5 C1 126.9(15) . . ?
C45 C44 C43 120.6(17) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C41 C42 C43 121.7(16) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.2 . . ?
C17 C18 C19 120.7(16) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C22 C23 C24 121.4(16) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C26 C27 C28 110.8(17) . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C47 C46 C45 123.2(19) . . ?
C47 C46 H46 118.4 . . ?
C45 C46 H46 118.4 . . ?
C33 C32 C31 123.7(19) . . ?
C33 C32 H32 118.1 . . ?
C31 C32 H32 118.1 . . ?
C38 C39 C40 119.5(18) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C23 C22 C21 120.3(16) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C10 C11 C12 116.2(17) . . ?
C10 C11 H11 121.9 . . ?
C12 C11 H11 121.9 . . ?
C32 C31 C40 114.7(18) . . ?
C32 C31 C4 119.2(16) . . ?
C40 C31 C4 126.0(17) . . ?
C39 C38 C37 123.2(17) . . ?
C39 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C36 C37 C38 118.1(17) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
C9 C14 C13 119.7(17) . . ?
C9 C14 C5 118.0(17) . . ?
C13 C14 C5 122.2(17) . . ?
C11 C10 C9 123.1(18) . . ?
C11 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C44 C43 C42 119.8(17) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C27 C26 C25 112.0(14) . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C55 C56 C51 116(2) . . ?
C55 C56 H56 121.9 . . ?
C51 C56 H56 121.9 . . ?
C33 C34 C35 119.9(19) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C51 C52 C53 117(2) . . ?
C51 C52 C57 124(2) . . ?
C53 C52 C57 119(2) . . ?
C52 C51 C56 121.0(19) . . ?
C52 C51 P1 122.0(18) . . ?
C56 C51 P1 116.9(18) . . ?
O6 C58 C63 106.8(17) . . ?
O6 C58 C59 105.4(16) . . ?
C63 C58 C59 110(2) . . ?
O6 C58 C64 113.6(16) . . ?
C63 C58 C64 106.9(19) . . ?
C59 C58 C64 113.9(19) . . ?
C49 C48 C47 120.9(19) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C50 122.4(19) . . ?
C48 C49 H49 118.8 . . ?
C50 C49 H49 118.8 . . ?
C54 C53 C52 121(2) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C54 C55 C56 121(3) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
O3 C2 C1 111.0(12) . . ?
O3 C2 C3 103.7(11) . . ?
C1 C2 C3 118.4(12) . . ?
O3 C2 H2A 107.8 . . ?
C1 C2 H2A 107.8 . . ?
C3 C2 H2A 107.8 . . ?
C29 C30 C25 110.0(14) . . ?
C29 C30 H30A 109.7 . . ?
C25 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C25 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C37 C36 C35 123.1(19) . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C58 C64 C65 108.9(19) . . ?
C58 C64 H64A 109.9 . . ?
C65 C64 H64A 109.9 . . ?
C58 C64 H64B 109.9 . . ?
C65 C64 H64B 109.9 . . ?
H64A C64 H64B 108.3 . . ?
C55 C54 C53 123(3) . . ?
C55 C54 H54 118.4 . . ?
C53 C54 H54 118.4 . . ?
C67 C62 C61 113(2) . . ?
C67 C62 C63 112(2) . . ?
C61 C62 C63 112(2) . . ?
C67 C62 H62 106.5 . . ?
C61 C62 H62 106.5 . . ?
C63 C62 H62 106.5 . . ?
C58 C59 C60 108.3(17) . . ?
C58 C59 H59A 110.0 . . ?
C60 C59 H59A 110.0 . . ?
C58 C59 H59B 110.0 . . ?
C60 C59 H59B 110.0 . . ?
H59A C59 H59B 108.4 . . ?
C65 C66 C60 107(2) . . ?
C65 C66 H66A 110.3 . . ?
C60 C66 H66A 110.3 . . ?
C65 C66 H66B 110.3 . . ?
C60 C66 H66B 110.3 . . ?
H66A C66 H66B 108.6 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 C67 C65 110(2) . . ?
C62 C67 H67A 109.6 . . ?
C65 C67 H67A 109.6 . . ?
C62 C67 H67B 109.6 . . ?
C65 C67 H67B 109.6 . . ?
H67A C67 H67B 108.1 . . ?
C67 C65 C66 110(2) . . ?
C67 C65 C64 110(2) . . ?
C66 C65 C64 108(2) . . ?
C67 C65 H65 109.7 . . ?
C66 C65 H65 109.7 . . ?
C64 C65 H65 109.7 . . ?
C61 C60 C66 111(2) . . ?
C61 C60 C59 108(2) . . ?
C66 C60 C59 106(2) . . ?
C61 C60 H60 110.5 . . ?
C66 C60 H60 110.5 . . ?
C59 C60 H60 110.5 . . ?
C62 C61 C60 107(2) . . ?
C62 C61 H61A 110.2 . . ?
C60 C61 H61A 110.2 . . ?
C62 C61 H61B 110.2 . . ?
C60 C61 H61B 110.2 . . ?
H61A C61 H61B 108.5 . . ?
C58 C63 C62 107(2) . . ?
C58 C63 H63A 110.3 . . ?
C62 C63 H63A 110.3 . . ?
C58 C63 H63B 110.3 . . ?
C62 C63 H63B 110.3 . . ?
H63A C63 H63B 108.5 . . ?
C69A C68A C73A 120.0 . . ?
C69A C68A C74A 129(3) . . ?
C73A C68A C74A 109(3) . . ?
C70A C69A C68A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C71A C70A C69A 120.0 . . ?
C71A C70A H70A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C72A C71A C70A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C73A C72A C71A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C72A C73A C68A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C68A C73A H73A 120.0 . . ?
C68A C74A H74A 109.5 . . ?
C68A C74A H74B 109.5 . . ?
H74A C74A H74B 109.5 . . ?
C68A C74A H74C 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 P1 O6 C58 -58(2) . . . . ?
C51 P1 O6 C58 67(2) . . . . ?
C22 C21 C20 C19 0(3) . . . . ?
C21 C20 C19 C24 -1(2) . . . . ?
C21 C20 C19 C18 179.9(16) . . . . ?
C25 O4 C3 C4 -143.0(13) . . . . ?
C25 O4 C3 C2 -12.9(15) . . . . ?
C36 C35 C40 C31 -178.8(15) . . . . ?
C34 C35 C40 C31 2(2) . . . . ?
C36 C35 C40 C39 1(2) . . . . ?
C34 C35 C40 C39 -177.9(14) . . . . ?
C3 O4 C25 O3 -5.6(15) . . . . ?
C3 O4 C25 C26 114.6(14) . . . . ?
C3 O4 C25 C30 -121.7(13) . . . . ?
C2 O3 C25 O4 24.1(15) . . . . ?
C2 O3 C25 C26 -94.4(14) . . . . ?
C2 O3 C25 C30 142.3(12) . . . . ?
C49 C50 C41 C42 -176.9(17) . . . . ?
C45 C50 C41 C42 2(2) . . . . ?
C49 C50 C41 C4 0(3) . . . . ?
C45 C50 C41 C4 178.9(14) . . . . ?
C5 C6 C7 C8 -1(3) . . . . ?
C9 C8 C7 C6 2(3) . . . . ?
C20 C19 C24 C15 -175.6(14) . . . . ?
C18 C19 C24 C15 4(2) . . . . ?
C20 C19 C24 C23 1(2) . . . . ?
C18 C19 C24 C23 180.0(14) . . . . ?
O4 C3 C4 O2 -174.0(11) . . . . ?
C2 C3 C4 O2 66.6(16) . . . . ?
O4 C3 C4 C31 71.3(16) . . . . ?
C2 C3 C4 C31 -48.1(18) . . . . ?
O4 C3 C4 C41 -58.1(16) . . . . ?
C2 C3 C4 C41 -177.5(12) . . . . ?
C42 C41 C4 O2 110.2(17) . . . . ?
C50 C41 C4 O2 -66.7(17) . . . . ?
C42 C41 C4 C31 -130.8(16) . . . . ?
C50 C41 C4 C31 52(2) . . . . ?
C42 C41 C4 C3 -5(2) . . . . ?
C50 C41 C4 C3 178.3(13) . . . . ?
C18 C17 C16 C15 7(2) . . . . ?
C49 C50 C45 C44 176.5(17) . . . . ?
C41 C50 C45 C44 -3(3) . . . . ?
C49 C50 C45 C46 -3(2) . . . . ?
C41 C50 C45 C46 177.8(15) . . . . ?
C14 C13 C12 C11 0(3) . . . . ?
C7 C8 C9 C14 0(3) . . . . ?
C7 C8 C9 C10 179.1(16) . . . . ?
C17 C16 C15 C24 -3(2) . . . . ?
C17 C16 C15 C1 -179.3(14) . . . . ?
C19 C24 C15 C16 -2(2) . . . . ?
C23 C24 C15 C16 -178.6(15) . . . . ?
C19 C24 C15 C1 174.1(14) . . . . ?
C23 C24 C15 C1 -2(2) . . . . ?
O1 C1 C15 C16 119.5(15) . . . . ?
C2 C1 C15 C16 3(2) . . . . ?
C5 C1 C15 C16 -122.0(16) . . . . ?
O1 C1 C15 C24 -57.1(17) . . . . ?
C2 C1 C15 C24 -174.0(13) . . . . ?
C5 C1 C15 C24 61.4(18) . . . . ?
C30 C29 C28 C27 -56(2) . . . . ?
C7 C6 C5 C14 -2(2) . . . . ?
C7 C6 C5 C1 179.3(15) . . . . ?
O1 C1 C5 C6 -24(2) . . . . ?
C2 C1 C5 C6 97.0(16) . . . . ?
C15 C1 C5 C6 -137.2(14) . . . . ?
O1 C1 C5 C14 156.8(15) . . . . ?
C2 C1 C5 C14 -81.9(19) . . . . ?
C15 C1 C5 C14 44(2) . . . . ?
C46 C45 C44 C43 -179.2(17) . . . . ?
C50 C45 C44 C43 1(3) . . . . ?
C50 C41 C42 C43 0(3) . . . . ?
C4 C41 C42 C43 -177.0(16) . . . . ?
C16 C17 C18 C19 -6(2) . . . . ?
C24 C19 C18 C17 1(2) . . . . ?
C20 C19 C18 C17 179.7(15) . . . . ?
C19 C24 C23 C22 1(2) . . . . ?
C15 C24 C23 C22 176.7(15) . . . . ?
C29 C28 C27 C26 55(2) . . . . ?
C48 C47 C46 C45 -4(3) . . . . ?
C44 C45 C46 C47 -174.8(19) . . . . ?
C50 C45 C46 C47 5(3) . . . . ?
C34 C33 C32 C31 2(3) . . . . ?
C35 C40 C39 C38 0(2) . . . . ?
C31 C40 C39 C38 -179.9(16) . . . . ?
C24 C23 C22 C21 -2(2) . . . . ?
C20 C21 C22 C23 2(3) . . . . ?
C13 C12 C11 C10 -1(3) . . . . ?
C33 C32 C31 C40 -1(2) . . . . ?
C33 C32 C31 C4 -178.6(16) . . . . ?
C35 C40 C31 C32 -1(2) . . . . ?
C39 C40 C31 C32 178.6(14) . . . . ?
C35 C40 C31 C4 176.5(14) . . . . ?
C39 C40 C31 C4 -4(2) . . . . ?
O2 C4 C31 C32 -19.2(19) . . . . ?
C3 C4 C31 C32 94.8(17) . . . . ?
C41 C4 C31 C32 -138.2(15) . . . . ?
O2 C4 C31 C40 163.3(14) . . . . ?
C3 C4 C31 C40 -82.8(18) . . . . ?
C41 C4 C31 C40 44(2) . . . . ?
C40 C39 C38 C37 0(3) . . . . ?
C39 C38 C37 C36 -1(3) . . . . ?
C8 C9 C14 C13 178.3(16) . . . . ?
C10 C9 C14 C13 -1(2) . . . . ?
C8 C9 C14 C5 -3(3) . . . . ?
C10 C9 C14 C5 178.0(15) . . . . ?
C12 C13 C14 C9 1(2) . . . . ?
C12 C13 C14 C5 -177.8(15) . . . . ?
C6 C5 C14 C9 3(2) . . . . ?
C1 C5 C14 C9 -177.6(15) . . . . ?
C6 C5 C14 C13 -177.6(15) . . . . ?
C1 C5 C14 C13 1(3) . . . . ?
C12 C11 C10 C9 1(3) . . . . ?
C14 C9 C10 C11 0(3) . . . . ?
C8 C9 C10 C11 -179.6(18) . . . . ?
C45 C44 C43 C42 1(3) . . . . ?
C41 C42 C43 C44 -1(3) . . . . ?
C28 C27 C26 C25 -54.6(19) . . . . ?
O4 C25 C26 C27 176.8(14) . . . . ?
O3 C25 C26 C27 -66.7(18) . . . . ?
C30 C25 C26 C27 54(2) . . . . ?
C32 C33 C34 C35 -1(3) . . . . ?
C36 C35 C34 C33 -179.9(17) . . . . ?
C40 C35 C34 C33 -1(3) . . . . ?
C53 C52 C51 C56 4(3) . . . . ?
C57 C52 C51 C56 -174(2) . . . . ?
C53 C52 C51 P1 -179.8(17) . . . . ?
C57 C52 C51 P1 3(3) . . . . ?
C55 C56 C51 C52 -2(3) . . . . ?
C55 C56 C51 P1 -179.0(15) . . . . ?
O5 P1 C51 C52 -172.3(18) . . . . ?
O6 P1 C51 C52 58(2) . . . . ?
O5 P1 C51 C56 4.4(18) . . . . ?
O6 P1 C51 C56 -125.4(15) . . . . ?
P1 O6 C58 C63 -135.7(19) . . . . ?
P1 O6 C58 C59 107(2) . . . . ?
P1 O6 C58 C64 -18(3) . . . . ?
C46 C47 C48 C49 1(3) . . . . ?
C47 C48 C49 C50 0(3) . . . . ?
C41 C50 C49 C48 179.9(17) . . . . ?
C45 C50 C49 C48 1(3) . . . . ?
C51 C52 C53 C54 0(4) . . . . ?
C57 C52 C53 C54 177(2) . . . . ?
C51 C56 C55 C54 -2(3) . . . . ?
C25 O3 C2 C1 -159.7(13) . . . . ?
C25 O3 C2 C3 -31.6(14) . . . . ?
O1 C1 C2 O3 -177.8(12) . . . . ?
C5 C1 C2 O3 59.8(16) . . . . ?
C15 C1 C2 O3 -65.2(16) . . . . ?
O1 C1 C2 C3 62.4(17) . . . . ?
C5 C1 C2 C3 -60.0(17) . . . . ?
C15 C1 C2 C3 175.0(12) . . . . ?
O4 C3 C2 O3 26.9(13) . . . . ?
C4 C3 C2 O3 150.9(12) . . . . ?
O4 C3 C2 C1 150.3(12) . . . . ?
C4 C3 C2 C1 -85.7(17) . . . . ?
C28 C29 C30 C25 54.8(19) . . . . ?
O4 C25 C30 C29 -173.9(13) . . . . ?
O3 C25 C30 C29 71.1(16) . . . . ?
C26 C25 C30 C29 -51.9(18) . . . . ?
C38 C37 C36 C35 2(3) . . . . ?
C34 C35 C36 C37 176.8(18) . . . . ?
C40 C35 C36 C37 -3(3) . . . . ?
O6 C58 C64 C65 -179.9(19) . . . . ?
C63 C58 C64 C65 -62(3) . . . . ?
C59 C58 C64 C65 59(3) . . . . ?
C56 C55 C54 C53 6(4) . . . . ?
C52 C53 C54 C55 -5(4) . . . . ?
O6 C58 C59 C60 176(2) . . . . ?
C63 C58 C59 C60 61(3) . . . . ?
C64 C58 C59 C60 -59(3) . . . . ?
C61 C62 C67 C65 -68(3) . . . . ?
C63 C62 C67 C65 60(3) . . . . ?
C62 C67 C65 C66 62(3) . . . . ?
C62 C67 C65 C64 -57(3) . . . . ?
C60 C66 C65 C67 -55(3) . . . . ?
C60 C66 C65 C64 65(3) . . . . ?
C58 C64 C65 C67 58(3) . . . . ?
C58 C64 C65 C66 -61(3) . . . . ?
C65 C66 C60 C61 53(3) . . . . ?
C65 C66 C60 C59 -64(3) . . . . ?
C58 C59 C60 C61 -59(3) . . . . ?
C58 C59 C60 C66 60(3) . . . . ?
C67 C62 C61 C60 63(3) . . . . ?
C63 C62 C61 C60 -64(3) . . . . ?
C66 C60 C61 C62 -56(3) . . . . ?
C59 C60 C61 C62 60(3) . . . . ?
O6 C58 C63 C62 -174.9(18) . . . . ?
C59 C58 C63 C62 -61(2) . . . . ?
C64 C58 C63 C62 63(2) . . . . ?
C67 C62 C63 C58 -64(3) . . . . ?
C61 C62 C63 C58 64(3) . . . . ?
C73A C68A C69A C70A 0.0 . . . . ?
C74A C68A C69A C70A 163(4) . . . . ?
C68A C69A C70A C71A 0.0 . . . . ?
C69A C70A C71A C72A 0.0 . . . . ?
C70A C71A C72A C73A 0.0 . . . . ?
C71A C72A C73A C68A 0.0 . . . . ?
C69A C68A C73A C72A 0.0 . . . . ?
C74A C68A C73A C72A -166(3) . . . . ?

_refine_diff_density_max         0.548
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2143606'
loop_
_audit_author_name
_audit_author_address
'Tamas Holczbauer'
;Research Centre for Natural Sciences
Hungary
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
c-heptyl phenyl-H-phosphinate and 
((2R,3R)-1,4-dioxaspiro[4.5]decane-2,3-diyl)
bis(di(naphthalen-1-yl)methanol)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C50 H42 O4, C13 H19 O2 P, C7 H8
;
_chemical_formula_sum            'C70 H69 O6 P'
_chemical_formula_weight         1037.22
# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 15 Note
RESPONSE: 
These low angle reflections are probably missing due to the beamstop.
;
# end Validation Reply Form
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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.2103(10)
_cell_length_b                   22.6629(18)
_cell_length_c                   23.531(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5445.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    39803
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      27.475

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.107
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.988662
_exptl_absorpt_correction_T_max  0.996401
_exptl_absorpt_process_details   
;
T.Higashi, Numerical Absorption Correction, NUMABS, 2002
T.Higashi, Empirical Absorption Correction, 2001
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_radiation_detector       RX
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            61727
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_av_R_equivalents  0.1373
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.159
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             9769
_reflns_number_gt                7176
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.980

_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       
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_cell_refinement       
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_data_reduction        
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_structure_solution    
;
  Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.
;

_computing_structure_refinement  
;
SHELXL-2018/3 (Sheldrick, 2018)
;

_computing_molecular_graphics    
;
Spek, A.L. (2003). J.Appl.Cryst. 36,7-13.

Olex2 1.3 (Dolomanov et al., 2009)
;

_computing_publication_material  
;
C. F. Macrae, J. Appl. Cryst., 41, 466-470, 2008

Olex2 1.3 (Dolomanov et al., 2009)
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+1.3054P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2236 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(7)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         9769
_refine_ls_number_parameters     701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.1207
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.87484(16) 0.39377(6) 0.80828(5) 0.0389(4) Uani 1 1 d . . . . .
O3 O 0.5158(3) 0.23720(12) 0.61984(12) 0.0282(8) Uani 1 1 d . . . . .
O4 O 0.6914(3) 0.29471(13) 0.60185(13) 0.0315(8) Uani 1 1 d . . . . .
O2 O 0.5863(3) 0.40827(13) 0.70041(12) 0.0308(8) Uani 1 1 d . . . . .
H2 H 0.643534 0.409509 0.726042 0.046 Uiso 1 1 calc R U . . .
O1 O 0.3855(3) 0.33869(12) 0.72540(13) 0.0302(8) Uani 1 1 d . . . . .
H1 H 0.451260 0.360545 0.721243 0.045 Uiso 1 1 calc R U . . .
O6 O 0.8992(4) 0.36423(13) 0.86744(13) 0.0428(9) Uani 1 1 d . . . . .
O5 O 0.7379(4) 0.40488(16) 0.79273(13) 0.0470(10) Uani 1 1 d . . . . .
C20 C -0.0341(5) 0.2243(2) 0.7725(2) 0.0337(13) Uani 1 1 d . . . . .
H20 H -0.119420 0.209623 0.764722 0.040 Uiso 1 1 calc R U . . .
C19 C 0.0582(5) 0.22968(19) 0.7274(2) 0.0279(12) Uani 1 1 d . . . . .
C22 C 0.1242(6) 0.2613(2) 0.8371(2) 0.0348(13) Uani 1 1 d . . . . .
H22 H 0.146904 0.272439 0.874740 0.042 Uiso 1 1 calc R U . . .
C21 C -0.0017(5) 0.2397(2) 0.8261(2) 0.0330(13) Uani 1 1 d . . . . .
H21 H -0.063681 0.235995 0.855959 0.040 Uiso 1 1 calc R U . . .
C45 C 0.5161(5) 0.4419(2) 0.5004(2) 0.0302(12) Uani 1 1 d . . . . .
C9 C 0.5722(5) 0.1525(2) 0.78865(19) 0.0315(13) Uani 1 1 d . . . . .
C23 C 0.2151(5) 0.26669(19) 0.79491(19) 0.0295(12) Uani 1 1 d . . . . .
H23 H 0.300021 0.281073 0.803790 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4949(5) 0.2443(2) 0.74443(18) 0.0262(11) Uani 1 1 d . . . . .
C15 C 0.2749(5) 0.25677(19) 0.69184(19) 0.0261(11) Uani 1 1 d . . . . .
C14 C 0.4996(5) 0.1809(2) 0.74475(19) 0.0284(12) Uani 1 1 d . . . . .
C6 C 0.5648(5) 0.2741(2) 0.78484(19) 0.0311(12) Uani 1 1 d . . . . .
H6 H 0.563108 0.315976 0.784225 0.037 Uiso 1 1 calc R U . . .
C49 C 0.7286(5) 0.3991(2) 0.5228(2) 0.0326(12) Uani 1 1 d . . . . .
H49 H 0.789922 0.383049 0.548929 0.039 Uiso 1 1 calc R U . . .
C1 C 0.4128(5) 0.2815(2) 0.70225(18) 0.0272(12) Uani 1 1 d . . . . .
C40 C 0.8247(5) 0.4675(2) 0.64948(18) 0.0291(12) Uani 1 1 d . . . . .
C25 C 0.6230(5) 0.2437(2) 0.58202(19) 0.0291(11) Uani 1 1 d . . . . .
C24 C 0.1849(5) 0.25120(19) 0.73812(19) 0.0255(11) Uani 1 1 d . . . . .
C50 C 0.6027(5) 0.41802(19) 0.54227(19) 0.0300(12) Uani 1 1 d . . . . .
C48 C 0.7604(5) 0.4042(2) 0.4669(2) 0.0372(13) Uani 1 1 d . . . . .
H48 H 0.845029 0.392089 0.454840 0.045 Uiso 1 1 calc R U . . .
C32 C 0.8874(5) 0.3653(2) 0.65546(18) 0.0310(12) Uani 1 1 d . . . . .
H32 H 0.864960 0.324646 0.656300 0.037 Uiso 1 1 calc R U . . .
C33 C 1.0197(5) 0.3809(2) 0.66006(19) 0.0357(13) Uani 1 1 d . . . . .
H33 H 1.084681 0.351175 0.663973 0.043 Uiso 1 1 calc R U . . .
C18 C 0.0217(5) 0.2131(2) 0.6716(2) 0.0323(12) Uani 1 1 d . . . . .
H18 H -0.063507 0.197906 0.664514 0.039 Uiso 1 1 calc R U . . .
C31 C 0.7892(5) 0.4058(2) 0.64983(18) 0.0291(12) Uani 1 1 d . . . . .
C35 C 0.9588(6) 0.4832(2) 0.65214(19) 0.0345(13) Uani 1 1 d . . . . .
C34 C 1.0549(6) 0.4389(2) 0.6589(2) 0.0402(14) Uani 1 1 d . . . . .
H34 H 1.144446 0.449547 0.662649 0.048 Uiso 1 1 calc R U . . .
C12 C 0.4411(5) 0.0839(2) 0.7093(2) 0.0392(14) Uani 1 1 d . . . . .
H12 H 0.396164 0.060464 0.682061 0.047 Uiso 1 1 calc R U . . .
C13 C 0.4363(5) 0.1439(2) 0.7051(2) 0.0317(13) Uani 1 1 d . . . . .
H13 H 0.389002 0.161272 0.674668 0.038 Uiso 1 1 calc R U . . .
C42 C 0.4368(5) 0.4356(2) 0.6124(2) 0.0359(13) Uani 1 1 d . . . . .
H42 H 0.407032 0.433179 0.650614 0.043 Uiso 1 1 calc R U . . .
C46 C 0.5556(6) 0.4451(2) 0.4436(2) 0.0426(15) Uani 1 1 d . . . . .
H46 H 0.496744 0.460826 0.416249 0.051 Uiso 1 1 calc R U . . .
C26 C 0.5768(5) 0.2555(2) 0.5221(2) 0.0350(13) Uani 1 1 d . . . . .
H26A H 0.652606 0.266879 0.498270 0.042 Uiso 1 1 calc R U . . .
H26B H 0.514329 0.288934 0.522397 0.042 Uiso 1 1 calc R U . . .
C43 C 0.3534(6) 0.4600(2) 0.5719(2) 0.0400(14) Uani 1 1 d . . . . .
H43 H 0.269703 0.474402 0.582751 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6407(5) 0.1859(3) 0.8290(2) 0.0413(14) Uani 1 1 d . . . . .
H8 H 0.689097 0.166562 0.857965 0.050 Uiso 1 1 calc R U . . .
C16 C 0.2333(5) 0.2407(2) 0.6383(2) 0.0313(12) Uani 1 1 d . . . . .
H16 H 0.291860 0.244829 0.607177 0.038 Uiso 1 1 calc R U . . .
C3 C 0.6281(5) 0.31925(18) 0.65014(18) 0.0260(11) Uani 1 1 d . . . . .
H3 H 0.671598 0.303795 0.685187 0.031 Uiso 1 1 calc R U . . .
C30 C 0.7069(5) 0.1895(2) 0.5864(2) 0.0364(13) Uani 1 1 d . . . . .
H30A H 0.726457 0.181597 0.626876 0.044 Uiso 1 1 calc R U . . .
H30B H 0.790940 0.196623 0.566562 0.044 Uiso 1 1 calc R U . . .
C17 C 0.1083(5) 0.2188(2) 0.6284(2) 0.0322(12) Uani 1 1 d . . . . .
H17 H 0.083409 0.207748 0.591042 0.039 Uiso 1 1 calc R U . . .
C41 C 0.5603(5) 0.4148(2) 0.5999(2) 0.0309(12) Uani 1 1 d . . . . .
C4 C 0.6447(5) 0.38759(19) 0.64845(18) 0.0285(12) Uani 1 1 d . . . . .
C10 C 0.5747(6) 0.0897(2) 0.7917(2) 0.0437(15) Uani 1 1 d . . . . .
H10 H 0.622013 0.071042 0.821435 0.052 Uiso 1 1 calc R U . . .
C11 C 0.5113(6) 0.0561(2) 0.7532(2) 0.0446(15) Uani 1 1 d . . . . .
H11 H 0.514053 0.014279 0.755756 0.054 Uiso 1 1 calc R U . . .
C51 C 0.9699(6) 0.4594(2) 0.80587(19) 0.0342(12) Uani 1 1 d . . . . .
C28 C 0.5986(6) 0.1477(2) 0.4996(2) 0.0441(14) Uani 1 1 d . . . . .
H28A H 0.551251 0.113137 0.484175 0.053 Uiso 1 1 calc R U . . .
H28B H 0.677458 0.154290 0.475914 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5109(6) 0.2017(2) 0.4966(2) 0.0393(14) Uani 1 1 d . . . . .
H27A H 0.488403 0.209847 0.456479 0.047 Uiso 1 1 calc R U . . .
H27B H 0.428487 0.193641 0.517404 0.047 Uiso 1 1 calc R U . . .
C2 C 0.4895(5) 0.29283(19) 0.64626(18) 0.0284(12) Uani 1 1 d . . . . .
H2A H 0.434863 0.317528 0.620203 0.034 Uiso 1 1 calc R U . . .
C52 C 0.9128(6) 0.5124(2) 0.79098(19) 0.0368(14) Uani 1 1 d . . . . .
H52 H 0.821930 0.513972 0.782458 0.044 Uiso 1 1 calc R U . . .
C47 C 0.6728(6) 0.4267(2) 0.4266(2) 0.0429(15) Uani 1 1 d . . . . .
H47 H 0.696870 0.428867 0.387623 0.051 Uiso 1 1 calc R U . . .
C39 C 0.7315(6) 0.5140(2) 0.6482(2) 0.0383(13) Uani 1 1 d . . . . .
H39 H 0.640564 0.505150 0.647386 0.046 Uiso 1 1 calc R U . . .
C7 C 0.6384(5) 0.2462(2) 0.82688(19) 0.0388(14) Uani 1 1 d . . . . .
H7 H 0.686395 0.268843 0.853755 0.047 Uiso 1 1 calc R U . . .
C44 C 0.3921(6) 0.4630(2) 0.5171(2) 0.0408(14) Uani 1 1 d . . . . .
H44 H 0.334996 0.479490 0.489439 0.049 Uiso 1 1 calc R U . . .
C29 C 0.6395(6) 0.1354(2) 0.5603(2) 0.0424(14) Uani 1 1 d . . . . .
H29A H 0.700385 0.101401 0.561095 0.051 Uiso 1 1 calc R U . . .
H29B H 0.561458 0.125019 0.583171 0.051 Uiso 1 1 calc R U . . .
C57 C 0.8645(6) 0.3940(2) 0.92145(19) 0.0429(14) Uani 1 1 d . . . . .
H57 H 0.850880 0.436972 0.913924 0.051 Uiso 1 1 calc R U . . .
C36 C 0.9960(6) 0.5430(2) 0.6510(2) 0.0457(15) Uani 1 1 d . . . . .
H36 H 1.086237 0.553223 0.651669 0.055 Uiso 1 1 calc R U . . .
C37 C 0.9051(7) 0.5858(2) 0.6491(2) 0.0504(16) Uani 1 1 d . . . . .
H37 H 0.931124 0.626048 0.648465 0.060 Uiso 1 1 calc R U . . .
C56 C 1.1036(7) 0.4580(3) 0.8179(2) 0.0569(17) Uani 1 1 d . . . . .
H56 H 1.144112 0.422073 0.828923 0.068 Uiso 1 1 calc R U . . .
C38 C 0.7720(6) 0.5711(2) 0.6481(2) 0.0428(15) Uani 1 1 d . . . . .
H38 H 0.708505 0.601785 0.647258 0.051 Uiso 1 1 calc R U . . .
C53 C 0.9873(8) 0.5633(2) 0.7884(2) 0.0514(17) Uani 1 1 d . . . . .
H53 H 0.947512 0.599928 0.779185 0.062 Uiso 1 1 calc R U . . .
C54 C 1.1186(9) 0.5604(3) 0.7992(3) 0.0650(19) Uani 1 1 d . . . . .
H54 H 1.169869 0.595249 0.796619 0.078 Uiso 1 1 calc R U . . .
C55 C 1.1772(7) 0.5090(3) 0.8136(3) 0.069(2) Uani 1 1 d . . . . .
H55 H 1.268696 0.507900 0.820795 0.083 Uiso 1 1 calc R U . . .
C63 C 0.7399(6) 0.3681(3) 0.9431(2) 0.0578(18) Uani 1 1 d . . . . .
H63A H 0.703345 0.395329 0.971896 0.069 Uiso 1 1 calc R U . . .
H63B H 0.676863 0.366473 0.911168 0.069 Uiso 1 1 calc R U . . .
C58 C 0.9825(6) 0.3865(3) 0.9590(2) 0.0586(18) Uani 1 1 d . . . . .
H58A H 1.046650 0.417737 0.949353 0.070 Uiso 1 1 calc R U . . .
H58B H 1.023709 0.348089 0.950131 0.070 Uiso 1 1 calc R U . . .
C64 C 0.3809(7) 0.3939(3) 0.9793(3) 0.073(2) Uani 1 1 d . . . . .
C66 C 0.4098(7) 0.3971(3) 0.8793(3) 0.0699(19) Uani 1 1 d . . . . .
H66 H 0.396908 0.379677 0.842982 0.084 Uiso 1 1 calc R U . . .
C60 C 0.9170(10) 0.3297(3) 1.0471(3) 0.083(3) Uani 1 1 d . . . . .
H60A H 0.979289 0.299557 1.033141 0.100 Uiso 1 1 calc R U . . .
H60B H 0.925201 0.331314 1.088996 0.100 Uiso 1 1 calc R U . . .
C65 C 0.3685(7) 0.3686(3) 0.9263(3) 0.0620(18) Uani 1 1 d . . . . .
H65 H 0.330375 0.330571 0.922860 0.074 Uiso 1 1 calc R U . . .
C69 C 0.4375(7) 0.4486(3) 0.9843(4) 0.077(2) Uani 1 1 d . . . . .
H69 H 0.447783 0.467057 1.020249 0.092 Uiso 1 1 calc R U . . .
C59 C 0.9567(7) 0.3890(3) 1.0231(2) 0.075(2) Uani 1 1 d . . . . .
H59A H 1.036900 0.402819 1.042656 0.091 Uiso 1 1 calc R U . . .
H59B H 0.886356 0.418038 1.030674 0.091 Uiso 1 1 calc R U . . .
C68 C 0.4787(9) 0.4757(3) 0.9352(5) 0.093(3) Uani 1 1 d . . . . .
H68 H 0.515726 0.514117 0.937669 0.112 Uiso 1 1 calc R U . . .
C61 C 0.7797(10) 0.3103(3) 1.0323(3) 0.086(3) Uani 1 1 d . . . . .
H61A H 0.717085 0.337357 1.051077 0.103 Uiso 1 1 calc R U . . .
H61B H 0.765379 0.270420 1.048419 0.103 Uiso 1 1 calc R U . . .
C67 C 0.4686(9) 0.4497(4) 0.8833(4) 0.099(3) Uani 1 1 d . . . . .
H67 H 0.502841 0.468527 0.850449 0.119 Uiso 1 1 calc R U . . .
C62 C 0.7478(8) 0.3083(3) 0.9688(3) 0.078(2) Uani 1 1 d . . . . .
H62A H 0.816242 0.285265 0.948887 0.093 Uiso 1 1 calc R U . . .
H62B H 0.663163 0.287817 0.963265 0.093 Uiso 1 1 calc R U . . .
C70 C 0.3401(10) 0.3619(5) 1.0310(3) 0.139(4) Uani 1 1 d . . . . .
H70A H 0.273707 0.332473 1.020999 0.208 Uiso 1 1 calc R U . . .
H70B H 0.303397 0.389887 1.058437 0.208 Uiso 1 1 calc R U . . .
H70C H 0.416214 0.342142 1.047738 0.208 Uiso 1 1 calc R U . . .
H1A H 0.941(5) 0.3530(19) 0.770(2) 0.050(15) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O5 1.467(4) . ?
P1 O6 1.565(3) . ?
P1 C51 1.776(5) . ?
P1 H1A 1.45(5) . ?
O3 C25 1.419(6) . ?
O3 C2 1.431(5) . ?
O4 C3 1.420(5) . ?
O4 C25 1.429(5) . ?
O2 C4 1.438(5) . ?
O2 H2 0.8400 . ?
O1 C1 1.432(5) . ?
O1 H1 0.8400 . ?
O6 C57 1.481(6) . ?
C20 C21 1.350(6) . ?
C20 C19 1.424(7) . ?
C20 H20 0.9500 . ?
C19 C24 1.405(7) . ?
C19 C18 1.415(6) . ?
C22 C23 1.364(7) . ?
C22 C21 1.400(7) . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C45 C46 1.399(7) . ?
C45 C44 1.409(7) . ?
C45 C50 1.430(7) . ?
C9 C8 1.401(7) . ?
C9 C14 1.425(6) . ?
C9 C10 1.426(7) . ?
C23 C24 1.415(6) . ?
C23 H23 0.9500 . ?
C5 C6 1.367(6) . ?
C5 C14 1.439(6) . ?
C5 C1 1.549(6) . ?
C15 C16 1.378(6) . ?
C15 C24 1.431(6) . ?
C15 C1 1.535(7) . ?
C14 C13 1.410(6) . ?
C6 C7 1.394(7) . ?
C6 H6 0.9500 . ?
C49 C48 1.360(6) . ?
C49 C50 1.430(7) . ?
C49 H49 0.9500 . ?
C1 C2 1.554(6) . ?
C40 C35 1.416(7) . ?
C40 C39 1.420(7) . ?
C40 C31 1.445(6) . ?
C25 C30 1.500(7) . ?
C25 C26 1.510(6) . ?
C50 C41 1.426(6) . ?
C48 C47 1.401(7) . ?
C48 H48 0.9500 . ?
C32 C31 1.366(6) . ?
C32 C33 1.400(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.362(7) . ?
C33 H33 0.9500 . ?
C18 C17 1.354(7) . ?
C18 H18 0.9500 . ?
C31 C4 1.532(7) . ?
C35 C36 1.408(7) . ?
C35 C34 1.413(7) . ?
C34 H34 0.9500 . ?
C12 C13 1.364(6) . ?
C12 C11 1.407(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C42 C41 1.378(7) . ?
C42 C43 1.393(7) . ?
C42 H42 0.9500 . ?
C46 C47 1.328(8) . ?
C46 H46 0.9500 . ?
C26 C27 1.517(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C43 C44 1.351(7) . ?
C43 H43 0.9500 . ?
C8 C7 1.368(7) . ?
C8 H8 0.9500 . ?
C16 C17 1.389(7) . ?
C16 H16 0.9500 . ?
C3 C2 1.540(7) . ?
C3 C4 1.559(6) . ?
C3 H3 1.0000 . ?
C30 C29 1.534(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C17 H17 0.9500 . ?
C41 C4 1.557(6) . ?
C10 C11 1.347(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C51 C52 1.382(7) . ?
C51 C56 1.394(8) . ?
C28 C29 1.516(7) . ?
C28 C27 1.517(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C2 H2A 1.0000 . ?
C52 C53 1.382(8) . ?
C52 H52 0.9500 . ?
C47 H47 0.9500 . ?
C39 C38 1.359(7) . ?
C39 H39 0.9500 . ?
C7 H7 0.9500 . ?
C44 H44 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C57 C63 1.491(8) . ?
C57 C58 1.504(8) . ?
C57 H57 1.0000 . ?
C36 C37 1.343(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.399(8) . ?
C37 H37 0.9500 . ?
C56 C55 1.381(8) . ?
C56 H56 0.9500 . ?
C38 H38 0.9500 . ?
C53 C54 1.366(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.353(9) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C63 C62 1.485(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C58 C59 1.531(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C64 C69 1.373(9) . ?
C64 C65 1.379(9) . ?
C64 C70 1.475(10) . ?
C66 C67 1.338(10) . ?
C66 C65 1.348(9) . ?
C66 H66 0.9500 . ?
C60 C61 1.511(10) . ?
C60 C59 1.513(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C65 H65 0.9500 . ?
C69 C68 1.373(11) . ?
C69 H69 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C68 C67 1.361(10) . ?
C68 H68 0.9500 . ?
C61 C62 1.531(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C67 H67 0.9500 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 P1 O6 116.5(2) . . ?
O5 P1 C51 111.7(2) . . ?
O6 P1 C51 107.4(2) . . ?
O5 P1 H1A 113.4(19) . . ?
O6 P1 H1A 101.7(18) . . ?
C51 P1 H1A 105.0(19) . . ?
C25 O3 C2 109.0(3) . . ?
C3 O4 C25 110.8(4) . . ?
C4 O2 H2 109.5 . . ?
C1 O1 H1 109.5 . . ?
C57 O6 P1 122.0(3) . . ?
C21 C20 C19 120.7(5) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C24 C19 C18 120.1(5) . . ?
C24 C19 C20 120.4(4) . . ?
C18 C19 C20 119.5(5) . . ?
C23 C22 C21 121.4(5) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C20 C21 C22 119.2(5) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C46 C45 C44 120.5(5) . . ?
C46 C45 C50 120.0(5) . . ?
C44 C45 C50 119.5(5) . . ?
C8 C9 C14 120.4(4) . . ?
C8 C9 C10 119.8(5) . . ?
C14 C9 C10 119.7(5) . . ?
C22 C23 C24 121.1(5) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C6 C5 C14 118.2(4) . . ?
C6 C5 C1 117.4(4) . . ?
C14 C5 C1 124.4(4) . . ?
C16 C15 C24 118.3(4) . . ?
C16 C15 C1 121.7(4) . . ?
C24 C15 C1 120.0(4) . . ?
C13 C14 C9 116.7(4) . . ?
C13 C14 C5 125.1(4) . . ?
C9 C14 C5 118.2(4) . . ?
C5 C6 C7 123.5(5) . . ?
C5 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C48 C49 C50 119.9(5) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
O1 C1 C15 102.3(4) . . ?
O1 C1 C5 110.7(3) . . ?
C15 C1 C5 113.5(4) . . ?
O1 C1 C2 105.8(3) . . ?
C15 C1 C2 112.8(4) . . ?
C5 C1 C2 111.1(4) . . ?
C35 C40 C39 117.5(5) . . ?
C35 C40 C31 119.1(5) . . ?
C39 C40 C31 123.4(5) . . ?
O3 C25 O4 104.8(3) . . ?
O3 C25 C30 108.2(4) . . ?
O4 C25 C30 111.1(4) . . ?
O3 C25 C26 111.3(4) . . ?
O4 C25 C26 108.3(4) . . ?
C30 C25 C26 112.8(4) . . ?
C19 C24 C23 117.1(5) . . ?
C19 C24 C15 119.0(4) . . ?
C23 C24 C15 123.9(4) . . ?
C41 C50 C49 124.2(5) . . ?
C41 C50 C45 119.1(5) . . ?
C49 C50 C45 116.7(4) . . ?
C49 C48 C47 122.3(5) . . ?
C49 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C31 C32 C33 123.1(5) . . ?
C31 C32 H32 118.4 . . ?
C33 C32 H32 118.4 . . ?
C34 C33 C32 119.7(5) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C17 C18 C19 119.9(5) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C32 C31 C40 117.8(5) . . ?
C32 C31 C4 121.9(4) . . ?
C40 C31 C4 120.1(4) . . ?
C36 C35 C34 120.0(5) . . ?
C36 C35 C40 120.1(5) . . ?
C34 C35 C40 119.8(5) . . ?
C33 C34 C35 120.3(5) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C13 C12 C11 121.1(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 121.9(5) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C41 C42 C43 123.3(5) . . ?
C41 C42 H42 118.4 . . ?
C43 C42 H42 118.4 . . ?
C47 C46 C45 122.1(5) . . ?
C47 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
C25 C26 C27 111.4(4) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C44 C43 C42 119.7(5) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C7 C8 C9 120.5(5) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C15 C16 C17 122.0(5) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
O4 C3 C2 102.6(3) . . ?
O4 C3 C4 108.6(4) . . ?
C2 C3 C4 119.0(4) . . ?
O4 C3 H3 108.7 . . ?
C2 C3 H3 108.7 . . ?
C4 C3 H3 108.7 . . ?
C25 C30 C29 111.8(4) . . ?
C25 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C25 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C42 C41 C50 117.6(5) . . ?
C42 C41 C4 119.0(4) . . ?
C50 C41 C4 123.4(5) . . ?
O2 C4 C31 107.0(3) . . ?
O2 C4 C41 105.4(4) . . ?
C31 C4 C41 116.2(4) . . ?
O2 C4 C3 104.9(3) . . ?
C31 C4 C3 111.8(4) . . ?
C41 C4 C3 110.6(4) . . ?
C11 C10 C9 121.5(5) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 119.0(5) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C52 C51 C56 118.9(5) . . ?
C52 C51 P1 120.4(4) . . ?
C56 C51 P1 120.7(4) . . ?
C29 C28 C27 110.8(4) . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C26 C27 C28 111.6(5) . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
O3 C2 C3 101.3(4) . . ?
O3 C2 C1 108.5(3) . . ?
C3 C2 C1 118.5(4) . . ?
O3 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C51 C52 C53 120.3(6) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C46 C47 C48 119.0(5) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
C38 C39 C40 120.2(5) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C8 C7 C6 119.1(5) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C43 C44 C45 120.7(5) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C28 C29 C30 110.7(4) . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
O6 C57 C63 108.5(4) . . ?
O6 C57 C58 105.2(5) . . ?
C63 C57 C58 116.0(5) . . ?
O6 C57 H57 109.0 . . ?
C63 C57 H57 109.0 . . ?
C58 C57 H57 109.0 . . ?
C37 C36 C35 120.6(6) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 120.0(5) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C55 C56 C51 120.0(6) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C39 C38 C37 121.4(5) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C54 C53 C52 119.5(6) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C55 C54 C53 121.4(6) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C56 119.9(7) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C62 C63 C57 116.8(6) . . ?
C62 C63 H63A 108.1 . . ?
C57 C63 H63A 108.1 . . ?
C62 C63 H63B 108.1 . . ?
C57 C63 H63B 108.1 . . ?
H63A C63 H63B 107.3 . . ?
C57 C58 C59 115.9(5) . . ?
C57 C58 H58A 108.3 . . ?
C59 C58 H58A 108.3 . . ?
C57 C58 H58B 108.3 . . ?
C59 C58 H58B 108.3 . . ?
H58A C58 H58B 107.4 . . ?
C69 C64 C65 119.4(7) . . ?
C69 C64 C70 119.6(7) . . ?
C65 C64 C70 121.0(7) . . ?
C67 C66 C65 120.5(7) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C61 C60 C59 115.0(6) . . ?
C61 C60 H60A 108.5 . . ?
C59 C60 H60A 108.5 . . ?
C61 C60 H60B 108.5 . . ?
C59 C60 H60B 108.5 . . ?
H60A C60 H60B 107.5 . . ?
C66 C65 C64 121.0(6) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C68 C69 C64 117.5(7) . . ?
C68 C69 H69 121.2 . . ?
C64 C69 H69 121.2 . . ?
C60 C59 C58 112.4(6) . . ?
C60 C59 H59A 109.1 . . ?
C58 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C58 C59 H59B 109.1 . . ?
H59A C59 H59B 107.9 . . ?
C67 C68 C69 122.5(7) . . ?
C67 C68 H68 118.8 . . ?
C69 C68 H68 118.8 . . ?
C60 C61 C62 115.5(6) . . ?
C60 C61 H61A 108.4 . . ?
C62 C61 H61A 108.4 . . ?
C60 C61 H61B 108.4 . . ?
C62 C61 H61B 108.4 . . ?
H61A C61 H61B 107.5 . . ?
C66 C67 C68 119.0(8) . . ?
C66 C67 H67 120.5 . . ?
C68 C67 H67 120.5 . . ?
C63 C62 C61 112.5(6) . . ?
C63 C62 H62A 109.1 . . ?
C61 C62 H62A 109.1 . . ?
C63 C62 H62B 109.1 . . ?
C61 C62 H62B 109.1 . . ?
H62A C62 H62B 107.8 . . ?
C64 C70 H70A 109.5 . . ?
C64 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C64 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 P1 O6 C57 -64.3(4) . . . . ?
C51 P1 O6 C57 61.8(5) . . . . ?
C21 C20 C19 C24 0.1(7) . . . . ?
C21 C20 C19 C18 179.9(4) . . . . ?
C19 C20 C21 C22 0.0(7) . . . . ?
C23 C22 C21 C20 -0.4(7) . . . . ?
C21 C22 C23 C24 0.7(7) . . . . ?
C8 C9 C14 C13 178.4(4) . . . . ?
C10 C9 C14 C13 -1.8(7) . . . . ?
C8 C9 C14 C5 -2.3(7) . . . . ?
C10 C9 C14 C5 177.5(5) . . . . ?
C6 C5 C14 C13 -178.1(5) . . . . ?
C1 C5 C14 C13 3.6(7) . . . . ?
C6 C5 C14 C9 2.7(7) . . . . ?
C1 C5 C14 C9 -175.6(4) . . . . ?
C14 C5 C6 C7 -1.2(7) . . . . ?
C1 C5 C6 C7 177.3(4) . . . . ?
C16 C15 C1 O1 119.9(4) . . . . ?
C24 C15 C1 O1 -58.6(5) . . . . ?
C16 C15 C1 C5 -120.8(5) . . . . ?
C24 C15 C1 C5 60.8(5) . . . . ?
C16 C15 C1 C2 6.7(6) . . . . ?
C24 C15 C1 C2 -171.7(4) . . . . ?
C6 C5 C1 O1 -21.7(6) . . . . ?
C14 C5 C1 O1 156.6(4) . . . . ?
C6 C5 C1 C15 -136.1(4) . . . . ?
C14 C5 C1 C15 42.2(6) . . . . ?
C6 C5 C1 C2 95.5(5) . . . . ?
C14 C5 C1 C2 -86.2(5) . . . . ?
C2 O3 C25 O4 22.1(5) . . . . ?
C2 O3 C25 C30 140.8(4) . . . . ?
C2 O3 C25 C26 -94.7(4) . . . . ?
C3 O4 C25 O3 -0.4(5) . . . . ?
C3 O4 C25 C30 -117.1(4) . . . . ?
C3 O4 C25 C26 118.5(4) . . . . ?
C18 C19 C24 C23 -179.7(4) . . . . ?
C20 C19 C24 C23 0.2(6) . . . . ?
C18 C19 C24 C15 0.9(7) . . . . ?
C20 C19 C24 C15 -179.3(4) . . . . ?
C22 C23 C24 C19 -0.5(7) . . . . ?
C22 C23 C24 C15 178.9(4) . . . . ?
C16 C15 C24 C19 0.1(6) . . . . ?
C1 C15 C24 C19 178.6(4) . . . . ?
C16 C15 C24 C23 -179.3(4) . . . . ?
C1 C15 C24 C23 -0.8(7) . . . . ?
C48 C49 C50 C41 -179.7(5) . . . . ?
C48 C49 C50 C45 -0.2(7) . . . . ?
C46 C45 C50 C41 -179.6(4) . . . . ?
C44 C45 C50 C41 1.5(7) . . . . ?
C46 C45 C50 C49 0.9(7) . . . . ?
C44 C45 C50 C49 -178.1(4) . . . . ?
C50 C49 C48 C47 -1.1(8) . . . . ?
C31 C32 C33 C34 -0.1(7) . . . . ?
C24 C19 C18 C17 -1.0(7) . . . . ?
C20 C19 C18 C17 179.1(4) . . . . ?
C33 C32 C31 C40 -0.9(7) . . . . ?
C33 C32 C31 C4 -176.3(4) . . . . ?
C35 C40 C31 C32 3.0(6) . . . . ?
C39 C40 C31 C32 -175.1(4) . . . . ?
C35 C40 C31 C4 178.5(4) . . . . ?
C39 C40 C31 C4 0.3(7) . . . . ?
C39 C40 C35 C36 -2.6(7) . . . . ?
C31 C40 C35 C36 179.1(4) . . . . ?
C39 C40 C35 C34 174.1(4) . . . . ?
C31 C40 C35 C34 -4.2(7) . . . . ?
C32 C33 C34 C35 -1.1(7) . . . . ?
C36 C35 C34 C33 179.9(4) . . . . ?
C40 C35 C34 C33 3.2(7) . . . . ?
C11 C12 C13 C14 -0.9(8) . . . . ?
C9 C14 C13 C12 1.7(7) . . . . ?
C5 C14 C13 C12 -177.5(5) . . . . ?
C44 C45 C46 C47 178.6(5) . . . . ?
C50 C45 C46 C47 -0.4(8) . . . . ?
O3 C25 C26 C27 -69.1(5) . . . . ?
O4 C25 C26 C27 176.2(4) . . . . ?
C30 C25 C26 C27 52.8(6) . . . . ?
C41 C42 C43 C44 1.2(8) . . . . ?
C14 C9 C8 C7 0.2(8) . . . . ?
C10 C9 C8 C7 -179.5(5) . . . . ?
C24 C15 C16 C17 -0.9(7) . . . . ?
C1 C15 C16 C17 -179.4(4) . . . . ?
C25 O4 C3 C2 -19.3(4) . . . . ?
C25 O4 C3 C4 -146.1(4) . . . . ?
O3 C25 C30 C29 70.5(5) . . . . ?
O4 C25 C30 C29 -174.9(4) . . . . ?
C26 C25 C30 C29 -53.0(6) . . . . ?
C19 C18 C17 C16 0.2(7) . . . . ?
C15 C16 C17 C18 0.8(7) . . . . ?
C43 C42 C41 C50 -0.8(7) . . . . ?
C43 C42 C41 C4 -179.2(4) . . . . ?
C49 C50 C41 C42 179.0(4) . . . . ?
C45 C50 C41 C42 -0.5(6) . . . . ?
C49 C50 C41 C4 -2.7(7) . . . . ?
C45 C50 C41 C4 177.7(4) . . . . ?
C32 C31 C4 O2 110.6(5) . . . . ?
C40 C31 C4 O2 -64.7(5) . . . . ?
C32 C31 C4 C41 -132.0(4) . . . . ?
C40 C31 C4 C41 52.7(6) . . . . ?
C32 C31 C4 C3 -3.8(6) . . . . ?
C40 C31 C4 C3 -179.0(4) . . . . ?
C42 C41 C4 O2 -18.3(5) . . . . ?
C50 C41 C4 O2 163.4(4) . . . . ?
C42 C41 C4 C31 -136.6(4) . . . . ?
C50 C41 C4 C31 45.1(6) . . . . ?
C42 C41 C4 C3 94.5(5) . . . . ?
C50 C41 C4 C3 -83.7(5) . . . . ?
O4 C3 C4 O2 -176.1(3) . . . . ?
C2 C3 C4 O2 67.1(5) . . . . ?
O4 C3 C4 C31 -60.4(5) . . . . ?
C2 C3 C4 C31 -177.2(4) . . . . ?
O4 C3 C4 C41 70.8(5) . . . . ?
C2 C3 C4 C41 -46.0(5) . . . . ?
C8 C9 C10 C11 -179.2(5) . . . . ?
C14 C9 C10 C11 1.1(8) . . . . ?
C9 C10 C11 C12 -0.2(9) . . . . ?
C13 C12 C11 C10 0.0(8) . . . . ?
O5 P1 C51 C52 0.3(4) . . . . ?
O6 P1 C51 C52 -128.6(4) . . . . ?
O5 P1 C51 C56 -178.4(4) . . . . ?
O6 P1 C51 C56 52.7(5) . . . . ?
C25 C26 C27 C28 -54.4(6) . . . . ?
C29 C28 C27 C26 56.7(6) . . . . ?
C25 O3 C2 C3 -33.1(4) . . . . ?
C25 O3 C2 C1 -158.5(4) . . . . ?
O4 C3 C2 O3 31.0(4) . . . . ?
C4 C3 C2 O3 150.9(3) . . . . ?
O4 C3 C2 C1 149.5(4) . . . . ?
C4 C3 C2 C1 -90.7(5) . . . . ?
O1 C1 C2 O3 -177.9(4) . . . . ?
C15 C1 C2 O3 -67.0(5) . . . . ?
C5 C1 C2 O3 61.8(5) . . . . ?
O1 C1 C2 C3 67.4(5) . . . . ?
C15 C1 C2 C3 178.4(4) . . . . ?
C5 C1 C2 C3 -52.8(5) . . . . ?
C56 C51 C52 C53 -0.4(7) . . . . ?
P1 C51 C52 C53 -179.2(4) . . . . ?
C45 C46 C47 C48 -0.9(8) . . . . ?
C49 C48 C47 C46 1.6(8) . . . . ?
C35 C40 C39 C38 1.6(7) . . . . ?
C31 C40 C39 C38 179.8(4) . . . . ?
C9 C8 C7 C6 1.3(8) . . . . ?
C5 C6 C7 C8 -0.9(8) . . . . ?
C42 C43 C44 C45 -0.2(8) . . . . ?
C46 C45 C44 C43 179.9(5) . . . . ?
C50 C45 C44 C43 -1.1(7) . . . . ?
C27 C28 C29 C30 -56.2(6) . . . . ?
C25 C30 C29 C28 54.5(6) . . . . ?
P1 O6 C57 C63 102.1(5) . . . . ?
P1 O6 C57 C58 -133.1(4) . . . . ?
C34 C35 C36 C37 -174.8(5) . . . . ?
C40 C35 C36 C37 1.9(8) . . . . ?
C35 C36 C37 C38 -0.1(8) . . . . ?
C52 C51 C56 C55 -1.3(8) . . . . ?
P1 C51 C56 C55 177.5(5) . . . . ?
C40 C39 C38 C37 0.1(8) . . . . ?
C36 C37 C38 C39 -0.9(8) . . . . ?
C51 C52 C53 C54 1.7(8) . . . . ?
C52 C53 C54 C55 -1.4(9) . . . . ?
C53 C54 C55 C56 -0.3(10) . . . . ?
C51 C56 C55 C54 1.7(10) . . . . ?
O6 C57 C63 C62 74.8(6) . . . . ?
C58 C57 C63 C62 -43.3(7) . . . . ?
O6 C57 C58 C59 -155.2(5) . . . . ?
C63 C57 C58 C59 -35.2(8) . . . . ?
C67 C66 C65 C64 2.7(12) . . . . ?
C69 C64 C65 C66 -0.8(11) . . . . ?
C70 C64 C65 C66 -177.8(8) . . . . ?
C65 C64 C69 C68 0.4(11) . . . . ?
C70 C64 C69 C68 177.4(8) . . . . ?
C61 C60 C59 C58 -73.5(8) . . . . ?
C57 C58 C59 C60 85.7(8) . . . . ?
C64 C69 C68 C67 -1.9(13) . . . . ?
C59 C60 C61 C62 55.4(9) . . . . ?
C65 C66 C67 C68 -4.2(13) . . . . ?
C69 C68 C67 C66 3.8(14) . . . . ?
C57 C63 C62 C61 87.8(8) . . . . ?
C60 C61 C62 C63 -69.9(9) . . . . ?

_refine_diff_density_max         0.239
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2143607'
loop_
_audit_author_name
_audit_author_address
'Tamas Holczbauer'
;Research Centre for Natural Sciences
Hungary
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
benzyl phenyl-H-phosphinate and 
((2R,3R)-1,4-dioxaspiro[4.5]decane-2,3-diyl)
bis(di(naphthalen-1-yl)methanol)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C50 H42 O4, C13 H13 O2 P, C7 H8
;
_chemical_formula_sum            'C70 H63 O6 P'
_chemical_formula_weight         1031.17
# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 15 Note
RESPONSE: 
These low angle reflections are probably missing due to the beamstop.
;
# end Validation Reply Form
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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.1883(9)
_cell_length_b                   22.4173(19)
_cell_length_c                   23.625(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5395.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    46300
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      27.44

_exptl_crystal_description       chunk
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.107
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.988785
_exptl_absorpt_correction_T_max  0.996190
_exptl_absorpt_process_details   
;
T.Higashi, Numerical Absorption Correction, NUMABS, 2002
T.Higashi, Empirical Absorption Correction, 2001
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_radiation_detector       RX
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            68488
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.162
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9860
_reflns_number_gt                7253
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_cell_refinement       
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_data_reduction        
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_structure_solution    
;
  Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.
;

_computing_structure_refinement  
;
SHELXL-2018/3 (Sheldrick, 2018)
;

_computing_molecular_graphics    
;
Spek, A.L. (2003). J.Appl.Cryst. 36,7-13.

Olex2 1.3 (Dolomanov et al., 2009)
;

_computing_publication_material  
;
C. F. Macrae, J. Appl. Cryst., 41, 466-470, 2008

Olex2 1.3 (Dolomanov et al., 2009)
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+0.5665P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2319 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.29(6)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         9860
_refine_ls_number_parameters     701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.15100(13) 0.40275(5) 0.20165(5) 0.0447(3) Uani 1 1 d . . . . .
O2 O 0.4387(3) 0.41845(12) 0.30774(12) 0.0377(7) Uani 1 1 d . . . . .
H2 H 0.383317 0.417214 0.281435 0.057 Uiso 1 1 calc R U . . .
O4 O 0.3343(3) 0.29922(12) 0.40113(12) 0.0420(8) Uani 1 1 d . . . . .
O1 O 0.6382(3) 0.34915(12) 0.27821(12) 0.0394(7) Uani 1 1 d . . . . .
H1 H 0.574826 0.371877 0.285481 0.059 Uiso 1 1 calc R U . . .
O3 O 0.5114(3) 0.24220(11) 0.38124(12) 0.0373(7) Uani 1 1 d . . . . .
O6 O 0.1374(3) 0.37389(13) 0.14082(12) 0.0486(8) Uani 1 1 d . . . . .
O5 O 0.2851(3) 0.42103(15) 0.21775(13) 0.0533(9) Uani 1 1 d . . . . .
C9 C 0.4413(4) 0.1639(2) 0.21103(19) 0.0419(12) Uani 1 1 d . . . . .
C19 C 0.9644(4) 0.23548(18) 0.26948(18) 0.0368(11) Uani 1 1 d . . . . .
C35 C 0.5096(4) 0.44393(18) 0.50791(18) 0.0373(11) Uani 1 1 d . . . . .
C22 C 0.8929(4) 0.27225(19) 0.16101(18) 0.0404(11) Uani 1 1 d . . . . .
H22 H 0.869035 0.285068 0.124087 0.049 Uiso 1 1 calc R U . . .
C24 C 0.8358(4) 0.25926(17) 0.26047(17) 0.0332(10) Uani 1 1 d . . . . .
C41 C 0.2350(4) 0.41401(19) 0.35832(17) 0.0354(10) Uani 1 1 d . . . . .
C18 C 1.0016(5) 0.21742(19) 0.32402(19) 0.0424(11) Uani 1 1 d . . . . .
H18 H 1.086504 0.201043 0.329820 0.051 Uiso 1 1 calc R U . . .
C17 C 0.9194(5) 0.22282(19) 0.36825(18) 0.0410(11) Uani 1 1 d . . . . .
H17 H 0.946341 0.210429 0.404904 0.049 Uiso 1 1 calc R U . . .
C40 C 0.4238(5) 0.42141(18) 0.46510(18) 0.0387(11) Uani 1 1 d . . . . .
C50 C 0.1996(4) 0.47572(18) 0.35988(17) 0.0360(10) Uani 1 1 d . . . . .
C45 C 0.0654(5) 0.4915(2) 0.35563(18) 0.0418(11) Uani 1 1 d . . . . .
C31 C 0.4652(5) 0.42052(18) 0.40800(18) 0.0381(11) Uani 1 1 d . . . . .
C42 C 0.1367(5) 0.3728(2) 0.35114(17) 0.0400(11) Uani 1 1 d . . . . .
H42 H 0.159470 0.331772 0.349270 0.048 Uiso 1 1 calc R U . . .
C20 C 1.0515(4) 0.23028(19) 0.2230(2) 0.0424(11) Uani 1 1 d . . . . .
H20 H 1.136159 0.213680 0.229006 0.051 Uiso 1 1 calc R U . . .
C23 C 0.8049(4) 0.27742(18) 0.20461(18) 0.0366(10) Uani 1 1 d . . . . .
H23 H 0.720553 0.293690 0.197131 0.044 Uiso 1 1 calc R U . . .
C38 C 0.2678(5) 0.40123(19) 0.53989(18) 0.0423(11) Uani 1 1 d . . . . .
H38 H 0.183435 0.387673 0.551205 0.051 Uiso 1 1 calc R U . . .
C39 C 0.2988(4) 0.39941(18) 0.48435(18) 0.0376(10) Uani 1 1 d . . . . .
H39 H 0.237858 0.383548 0.457882 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4584(4) 0.2868(2) 0.21638(18) 0.0395(11) Uani 1 1 d . . . . .
H6 H 0.462289 0.329108 0.217608 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7484(4) 0.26422(17) 0.30811(18) 0.0348(10) Uani 1 1 d . . . . .
C32 C 0.5873(4) 0.44351(19) 0.3958(2) 0.0427(11) Uani 1 1 d . . . . .
H32 H 0.616334 0.443269 0.357561 0.051 Uiso 1 1 calc R U . . .
C14 C 0.5186(4) 0.19086(18) 0.25493(18) 0.0355(10) Uani 1 1 d . . . . .
C4 C 0.3811(4) 0.39533(18) 0.35863(18) 0.0368(10) Uani 1 1 d . . . . .
C44 C -0.0307(5) 0.4471(2) 0.34830(18) 0.0454(12) Uani 1 1 d . . . . .
H44 H -0.120431 0.458008 0.344637 0.054 Uiso 1 1 calc R U . . .
C21 C 1.0179(5) 0.24819(19) 0.1705(2) 0.0426(11) Uani 1 1 d . . . . .
H21 H 1.078537 0.244515 0.140191 0.051 Uiso 1 1 calc R U . . .
C43 C 0.0044(5) 0.3888(2) 0.34646(18) 0.0432(11) Uani 1 1 d . . . . .
H43 H -0.060783 0.358898 0.341996 0.052 Uiso 1 1 calc R U . . .
C5 C 0.5271(4) 0.25476(18) 0.25632(17) 0.0340(10) Uani 1 1 d . . . . .
C25 C 0.4030(4) 0.24722(19) 0.41863(18) 0.0382(11) Uani 1 1 d . . . . .
C1 C 0.6102(4) 0.29035(17) 0.29926(18) 0.0349(10) Uani 1 1 d . . . . .
C12 C 0.5691(4) 0.09139(19) 0.2887(2) 0.0460(12) Uani 1 1 d . . . . .
H12 H 0.612406 0.066455 0.315331 0.055 Uiso 1 1 calc R U . . .
C13 C 0.5806(4) 0.15202(19) 0.29386(19) 0.0404(11) Uani 1 1 d . . . . .
H13 H 0.631029 0.168240 0.323988 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3833(5) 0.2597(2) 0.17411(19) 0.0450(12) Uani 1 1 d . . . . .
H7 H 0.337791 0.283595 0.147302 0.054 Uiso 1 1 calc R U . . .
C33 C 0.6704(5) 0.4672(2) 0.4371(2) 0.0457(12) Uani 1 1 d . . . . .
H33 H 0.753253 0.483097 0.426619 0.055 Uiso 1 1 calc R U . . .
C2 C 0.5363(4) 0.29951(17) 0.35596(18) 0.0347(10) Uani 1 1 d . . . . .
H2A H 0.591971 0.323811 0.382105 0.042 Uiso 1 1 calc R U . . .
C56 C 0.0824(5) 0.5193(2) 0.21832(18) 0.0442(12) Uani 1 1 d . . . . .
H56 H 0.173108 0.525723 0.225477 0.053 Uiso 1 1 calc R U . . .
C8 C 0.3751(5) 0.1995(2) 0.17126(19) 0.0463(12) Uani 1 1 d . . . . .
H8 H 0.324380 0.181319 0.142275 0.056 Uiso 1 1 calc R U . . .
C3 C 0.3970(4) 0.32613(17) 0.35399(18) 0.0360(10) Uani 1 1 d . . . . .
H3 H 0.352675 0.312237 0.318598 0.043 Uiso 1 1 calc R U . . .
C16 C 0.7932(4) 0.24690(18) 0.36003(19) 0.0394(11) Uani 1 1 d . . . . .
H16 H 0.736998 0.251262 0.391862 0.047 Uiso 1 1 calc R U . . .
C51 C 0.0371(5) 0.46319(19) 0.20503(19) 0.0429(11) Uani 1 1 d . . . . .
C11 C 0.4954(5) 0.0651(2) 0.2454(2) 0.0519(13) Uani 1 1 d . . . . .
H11 H 0.489916 0.022941 0.242086 0.062 Uiso 1 1 calc R U . . .
C30 C 0.3188(5) 0.19220(19) 0.4115(2) 0.0463(12) Uani 1 1 d . . . . .
H30A H 0.300654 0.185962 0.370783 0.056 Uiso 1 1 calc R U . . .
H30B H 0.233889 0.198411 0.430985 0.056 Uiso 1 1 calc R U . . .
C10 C 0.4323(5) 0.1009(2) 0.2083(2) 0.0506(13) Uani 1 1 d . . . . .
H10 H 0.380079 0.083309 0.179498 0.061 Uiso 1 1 calc R U . . .
C36 C 0.4717(5) 0.4430(2) 0.5654(2) 0.0498(13) Uani 1 1 d . . . . .
H36 H 0.530779 0.457404 0.593280 0.060 Uiso 1 1 calc R U . . .
C37 C 0.3534(6) 0.4220(2) 0.5814(2) 0.0528(13) Uani 1 1 d . . . . .
H37 H 0.328945 0.421438 0.620237 0.063 Uiso 1 1 calc R U . . .
C58 C 0.1620(5) 0.3662(2) 0.04136(18) 0.0467(12) Uani 1 1 d . . . . .
C49 C 0.2924(5) 0.52268(19) 0.36359(19) 0.0449(12) Uani 1 1 d . . . . .
H49 H 0.383307 0.513513 0.365663 0.054 Uiso 1 1 calc R U . . .
C34 C 0.6333(5) 0.4675(2) 0.4921(2) 0.0484(12) Uani 1 1 d . . . . .
H34 H 0.690231 0.483493 0.520061 0.058 Uiso 1 1 calc R U . . .
C26 C 0.4464(5) 0.2559(2) 0.47889(18) 0.0472(12) Uani 1 1 d . . . . .
H26A H 0.369290 0.266205 0.502435 0.057 Uiso 1 1 calc R U . . .
H26B H 0.508813 0.289713 0.480682 0.057 Uiso 1 1 calc R U . . .
C29 C 0.3854(5) 0.1366(2) 0.4356(2) 0.0496(12) Uani 1 1 d . . . . .
H29A H 0.324481 0.102282 0.433176 0.060 Uiso 1 1 calc R U . . .
H29B H 0.464257 0.127057 0.412826 0.060 Uiso 1 1 calc R U . . .
C46 C 0.0290(5) 0.5527(2) 0.3567(2) 0.0522(13) Uani 1 1 d . . . . .
H46 H -0.061163 0.563305 0.354437 0.063 Uiso 1 1 calc R U . . .
C57 C 0.1714(6) 0.4073(2) 0.09070(19) 0.0617(15) Uani 1 1 d . . . . .
H57A H 0.261820 0.423159 0.094029 0.074 Uiso 1 1 calc R U . . .
H57B H 0.110480 0.441320 0.085816 0.074 Uiso 1 1 calc R U . . .
C47 C 0.1205(6) 0.5961(2) 0.3609(2) 0.0577(14) Uani 1 1 d . . . . .
H47 H 0.094699 0.636816 0.361514 0.069 Uiso 1 1 calc R U . . .
C55 C -0.0055(6) 0.5665(2) 0.2212(2) 0.0549(14) Uani 1 1 d . . . . .
H55 H 0.024985 0.605362 0.230174 0.066 Uiso 1 1 calc R U . . .
C27 C 0.5116(5) 0.2006(2) 0.5028(2) 0.0523(13) Uani 1 1 d . . . . .
H27A H 0.595638 0.193641 0.482865 0.063 Uiso 1 1 calc R U . . .
H27B H 0.531268 0.207052 0.543386 0.063 Uiso 1 1 calc R U . . .
C63 C 0.0457(6) 0.3574(3) 0.0143(2) 0.0716(17) Uani 1 1 d . . . . .
H63 H -0.030874 0.377454 0.027026 0.086 Uiso 1 1 calc R U . . .
C48 C 0.2530(6) 0.5809(2) 0.3642(2) 0.0570(14) Uani 1 1 d . . . . .
H48 H 0.316956 0.611622 0.367008 0.068 Uiso 1 1 calc R U . . .
C28 C 0.4249(5) 0.1462(2) 0.4965(2) 0.0555(14) Uani 1 1 d . . . . .
H28A H 0.472470 0.110585 0.510419 0.067 Uiso 1 1 calc R U . . .
H28B H 0.345123 0.151257 0.519972 0.067 Uiso 1 1 calc R U . . .
C68 C -0.5053(6) 0.4765(2) 0.0584(3) 0.0668(16) Uani 1 1 d . . . . .
H68 H -0.559467 0.510793 0.054580 0.080 Uiso 1 1 calc R U . . .
C62 C 0.0384(7) 0.3188(3) -0.0321(2) 0.0791(19) Uani 1 1 d . . . . .
H62 H -0.043246 0.312697 -0.050652 0.095 Uiso 1 1 calc R U . . .
C54 C -0.1352(7) 0.5571(3) 0.2111(2) 0.0689(16) Uani 1 1 d . . . . .
H54 H -0.194773 0.589578 0.212951 0.083 Uiso 1 1 calc R U . . .
C65 C -0.3489(6) 0.3783(2) 0.0694(2) 0.0631(15) Uani 1 1 d . . . . .
H65 H -0.293884 0.344401 0.073587 0.076 Uiso 1 1 calc R U . . .
C67 C -0.4750(6) 0.4553(3) 0.1112(3) 0.0737(17) Uani 1 1 d . . . . .
H67 H -0.507707 0.474842 0.143988 0.088 Uiso 1 1 calc R U . . .
C52 C -0.0951(5) 0.4540(2) 0.1951(3) 0.0664(16) Uani 1 1 d . . . . .
H52 H -0.126763 0.415286 0.186153 0.080 Uiso 1 1 calc R U . . .
C64 C -0.3786(5) 0.3989(2) 0.0158(2) 0.0602(14) Uani 1 1 d . . . . .
C69 C -0.4577(6) 0.4486(2) 0.0113(2) 0.0604(15) Uani 1 1 d . . . . .
H69 H -0.479543 0.463592 -0.025134 0.072 Uiso 1 1 calc R U . . .
C59 C 0.2720(6) 0.3360(2) 0.0221(2) 0.0580(14) Uani 1 1 d . . . . .
H59 H 0.353917 0.341399 0.040625 0.070 Uiso 1 1 calc R U . . .
C60 C 0.2633(7) 0.2981(3) -0.0237(2) 0.0667(16) Uani 1 1 d . . . . .
H60 H 0.339242 0.277535 -0.036501 0.080 Uiso 1 1 calc R U . . .
C53 C -0.1805(6) 0.5016(3) 0.1984(3) 0.0787(18) Uani 1 1 d . . . . .
H53 H -0.271526 0.495677 0.191667 0.094 Uiso 1 1 calc R U . . .
C61 C 0.1469(7) 0.2901(2) -0.0508(2) 0.0680(16) Uani 1 1 d . . . . .
H61 H 0.141732 0.264452 -0.082711 0.082 Uiso 1 1 calc R U . . .
C66 C -0.3975(6) 0.4060(3) 0.1163(3) 0.0728(16) Uani 1 1 d . . . . .
H66 H -0.377291 0.390795 0.152818 0.087 Uiso 1 1 calc R U . . .
C70 C -0.3245(8) 0.3671(3) -0.0360(3) 0.100(2) Uani 1 1 d . . . . .
H70A H -0.267529 0.394370 -0.057167 0.150 Uiso 1 1 calc R U . . .
H70B H -0.397251 0.354241 -0.060177 0.150 Uiso 1 1 calc R U . . .
H70C H -0.273686 0.332216 -0.023952 0.150 Uiso 1 1 calc R U . . .
H1A H 0.099(4) 0.3577(17) 0.2321(17) 0.046(12) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O5 1.476(4) . ?
P1 O6 1.582(3) . ?
P1 C51 1.786(5) . ?
P1 H1A 1.35(4) . ?
O2 C4 1.435(5) . ?
O2 H2 0.8400 . ?
O4 C3 1.418(5) . ?
O4 C25 1.421(5) . ?
O1 C1 1.437(5) . ?
O1 H1 0.8400 . ?
O3 C25 1.419(5) . ?
O3 C2 1.439(5) . ?
O6 C57 1.443(5) . ?
C9 C8 1.406(6) . ?
C9 C10 1.415(6) . ?
C9 C14 1.436(6) . ?
C19 C18 1.403(6) . ?
C19 C20 1.417(6) . ?
C19 C24 1.431(6) . ?
C35 C36 1.411(6) . ?
C35 C34 1.417(6) . ?
C35 C40 1.429(6) . ?
C22 C23 1.371(6) . ?
C22 C21 1.401(6) . ?
C22 H22 0.9500 . ?
C24 C23 1.416(6) . ?
C24 C15 1.439(6) . ?
C41 C42 1.372(6) . ?
C41 C50 1.430(6) . ?
C41 C4 1.546(6) . ?
C18 C17 1.345(6) . ?
C18 H18 0.9500 . ?
C17 C16 1.408(6) . ?
C17 H17 0.9500 . ?
C40 C31 1.413(6) . ?
C40 C39 1.440(6) . ?
C50 C45 1.416(6) . ?
C50 C49 1.418(6) . ?
C45 C44 1.407(7) . ?
C45 C46 1.422(6) . ?
C31 C32 1.377(6) . ?
C31 C4 1.553(6) . ?
C42 C43 1.400(6) . ?
C42 H42 0.9500 . ?
C20 C21 1.347(6) . ?
C20 H20 0.9500 . ?
C23 H23 0.9500 . ?
C38 C39 1.350(6) . ?
C38 C37 1.393(7) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C6 C5 1.377(6) . ?
C6 C7 1.397(6) . ?
C6 H6 0.9500 . ?
C15 C16 1.365(6) . ?
C15 C1 1.539(6) . ?
C32 C33 1.397(6) . ?
C32 H32 0.9500 . ?
C14 C13 1.416(6) . ?
C14 C5 1.435(6) . ?
C4 C3 1.564(5) . ?
C44 C43 1.355(6) . ?
C44 H44 0.9500 . ?
C21 H21 0.9500 . ?
C43 H43 0.9500 . ?
C5 C1 1.544(6) . ?
C25 C26 1.503(6) . ?
C25 C30 1.511(6) . ?
C1 C2 1.550(6) . ?
C12 C13 1.370(6) . ?
C12 C11 1.400(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C7 C8 1.353(6) . ?
C7 H7 0.9500 . ?
C33 C34 1.351(7) . ?
C33 H33 0.9500 . ?
C2 C3 1.540(6) . ?
C2 H2A 1.0000 . ?
C56 C51 1.377(6) . ?
C56 C55 1.387(7) . ?
C56 H56 0.9500 . ?
C8 H8 0.9500 . ?
C3 H3 1.0000 . ?
C16 H16 0.9500 . ?
C51 C52 1.382(7) . ?
C11 C10 1.351(7) . ?
C11 H11 0.9500 . ?
C30 C29 1.529(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C10 H10 0.9500 . ?
C36 C37 1.348(7) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C58 C63 1.360(7) . ?
C58 C59 1.387(7) . ?
C58 C57 1.489(6) . ?
C49 C48 1.366(6) . ?
C49 H49 0.9500 . ?
C34 H34 0.9500 . ?
C26 C27 1.515(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C29 C28 1.509(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C46 C47 1.351(7) . ?
C46 H46 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C47 C48 1.394(7) . ?
C47 H47 0.9500 . ?
C55 C54 1.359(8) . ?
C55 H55 0.9500 . ?
C27 C28 1.514(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C63 C62 1.399(8) . ?
C63 H63 0.9500 . ?
C48 H48 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C68 C69 1.367(8) . ?
C68 C67 1.369(8) . ?
C68 H68 0.9500 . ?
C62 C61 1.352(8) . ?
C62 H62 0.9500 . ?
C54 C53 1.359(8) . ?
C54 H54 0.9500 . ?
C65 C66 1.364(7) . ?
C65 C64 1.381(7) . ?
C65 H65 0.9500 . ?
C67 C66 1.365(8) . ?
C67 H67 0.9500 . ?
C52 C53 1.380(7) . ?
C52 H52 0.9500 . ?
C64 C69 1.378(7) . ?
C64 C70 1.519(8) . ?
C69 H69 0.9500 . ?
C59 C60 1.378(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.360(8) . ?
C60 H60 0.9500 . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C66 H66 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 P1 O6 115.37(19) . . ?
O5 P1 C51 112.3(2) . . ?
O6 P1 C51 107.1(2) . . ?
O5 P1 H1A 115.7(17) . . ?
O6 P1 H1A 98.3(17) . . ?
C51 P1 H1A 106.8(17) . . ?
C4 O2 H2 109.5 . . ?
C3 O4 C25 110.8(3) . . ?
C1 O1 H1 109.5 . . ?
C25 O3 C2 109.0(3) . . ?
C57 O6 P1 120.8(3) . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 C14 120.4(4) . . ?
C10 C9 C14 119.3(4) . . ?
C18 C19 C20 121.3(4) . . ?
C18 C19 C24 119.4(4) . . ?
C20 C19 C24 119.3(4) . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 C40 120.6(4) . . ?
C34 C35 C40 119.3(4) . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C23 C24 C19 116.7(4) . . ?
C23 C24 C15 124.7(4) . . ?
C19 C24 C15 118.6(4) . . ?
C42 C41 C50 118.0(4) . . ?
C42 C41 C4 121.4(4) . . ?
C50 C41 C4 120.3(4) . . ?
C17 C18 C19 121.3(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C17 C16 119.7(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C31 C40 C35 119.9(4) . . ?
C31 C40 C39 124.1(4) . . ?
C35 C40 C39 116.0(4) . . ?
C45 C50 C49 117.6(4) . . ?
C45 C50 C41 118.9(4) . . ?
C49 C50 C41 123.5(4) . . ?
C44 C45 C50 120.3(4) . . ?
C44 C45 C46 120.2(4) . . ?
C50 C45 C46 119.5(5) . . ?
C32 C31 C40 117.7(4) . . ?
C32 C31 C4 118.5(4) . . ?
C40 C31 C4 123.9(4) . . ?
C41 C42 C43 122.7(4) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 H42 118.7 . . ?
C21 C20 C19 122.0(4) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C22 C23 C24 122.0(4) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C39 C38 C37 123.3(5) . . ?
C39 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C38 C39 C40 120.2(4) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C5 C6 C7 122.8(4) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
C16 C15 C24 118.3(4) . . ?
C16 C15 C1 122.4(4) . . ?
C24 C15 C1 119.3(4) . . ?
C31 C32 C33 122.8(4) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C13 C14 C5 124.9(4) . . ?
C13 C14 C9 117.1(4) . . ?
C5 C14 C9 118.1(4) . . ?
O2 C4 C41 107.0(3) . . ?
O2 C4 C31 105.8(3) . . ?
C41 C4 C31 115.8(3) . . ?
O2 C4 C3 104.9(3) . . ?
C41 C4 C3 111.6(3) . . ?
C31 C4 C3 110.9(3) . . ?
C43 C44 C45 120.2(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C20 C21 C22 119.6(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C44 C43 C42 119.9(5) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C6 C5 C14 118.3(4) . . ?
C6 C5 C1 117.4(4) . . ?
C14 C5 C1 124.3(4) . . ?
O3 C25 O4 105.5(3) . . ?
O3 C25 C26 111.8(4) . . ?
O4 C25 C26 108.3(3) . . ?
O3 C25 C30 107.9(3) . . ?
O4 C25 C30 111.0(3) . . ?
C26 C25 C30 112.2(4) . . ?
O1 C1 C15 102.4(3) . . ?
O1 C1 C5 110.8(3) . . ?
C15 C1 C5 113.2(3) . . ?
O1 C1 C2 105.9(3) . . ?
C15 C1 C2 112.2(3) . . ?
C5 C1 C2 111.7(3) . . ?
C13 C12 C11 121.9(5) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 121.0(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C8 C7 C6 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C34 C33 C32 120.3(5) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
O3 C2 C3 101.3(3) . . ?
O3 C2 C1 109.0(3) . . ?
C3 C2 C1 118.2(3) . . ?
O3 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C51 C56 C55 119.4(5) . . ?
C51 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C7 C8 C9 120.3(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
O4 C3 C2 103.1(3) . . ?
O4 C3 C4 108.7(3) . . ?
C2 C3 C4 118.5(4) . . ?
O4 C3 H3 108.7 . . ?
C2 C3 H3 108.7 . . ?
C4 C3 H3 108.7 . . ?
C15 C16 C17 122.6(4) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C56 C51 C52 120.1(5) . . ?
C56 C51 P1 119.0(4) . . ?
C52 C51 P1 120.8(4) . . ?
C10 C11 C12 118.6(4) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C25 C30 C29 111.9(4) . . ?
C25 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C25 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C11 C10 C9 122.2(5) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C37 C36 C35 121.4(5) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 C38 118.5(5) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
C63 C58 C59 118.6(5) . . ?
C63 C58 C57 121.0(5) . . ?
C59 C58 C57 120.4(5) . . ?
C48 C49 C50 121.0(4) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C33 C34 C35 120.0(4) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C25 C26 C27 112.1(4) . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C28 C29 C30 110.9(4) . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C47 C46 C45 121.1(5) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
O6 C57 C58 107.8(4) . . ?
O6 C57 H57A 110.2 . . ?
C58 C57 H57A 110.2 . . ?
O6 C57 H57B 110.2 . . ?
C58 C57 H57B 110.2 . . ?
H57A C57 H57B 108.5 . . ?
C46 C47 C48 119.8(5) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C54 C55 C56 120.1(5) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C28 C27 C26 111.5(4) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C58 C63 C62 120.3(6) . . ?
C58 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C49 C48 C47 121.1(5) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C29 C28 C27 111.3(4) . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C69 C68 C67 120.2(5) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C61 C62 C63 120.4(6) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C53 C54 C55 120.7(6) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C66 C65 C64 120.9(5) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C66 C67 C68 119.5(6) . . ?
C66 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
C53 C52 C51 119.3(5) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C69 C64 C65 118.0(5) . . ?
C69 C64 C70 122.0(5) . . ?
C65 C64 C70 120.1(5) . . ?
C68 C69 C64 121.0(5) . . ?
C68 C69 H69 119.5 . . ?
C64 C69 H69 119.5 . . ?
C60 C59 C58 120.4(5) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C61 C60 C59 120.4(6) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C54 C53 C52 120.3(6) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C62 C61 C60 119.8(5) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C65 C66 C67 120.5(6) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C64 C70 H70A 109.5 . . ?
C64 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C64 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 P1 O6 C57 -61.2(4) . . . . ?
C51 P1 O6 C57 64.7(4) . . . . ?
C18 C19 C24 C23 179.2(4) . . . . ?
C20 C19 C24 C23 -1.2(6) . . . . ?
C18 C19 C24 C15 0.4(6) . . . . ?
C20 C19 C24 C15 180.0(4) . . . . ?
C20 C19 C18 C17 179.4(4) . . . . ?
C24 C19 C18 C17 -1.0(6) . . . . ?
C19 C18 C17 C16 0.2(7) . . . . ?
C36 C35 C40 C31 -177.5(4) . . . . ?
C34 C35 C40 C31 2.6(6) . . . . ?
C36 C35 C40 C39 1.1(6) . . . . ?
C34 C35 C40 C39 -178.7(4) . . . . ?
C42 C41 C50 C45 1.8(6) . . . . ?
C4 C41 C50 C45 175.7(4) . . . . ?
C42 C41 C50 C49 -176.0(4) . . . . ?
C4 C41 C50 C49 -2.1(6) . . . . ?
C49 C50 C45 C44 176.1(4) . . . . ?
C41 C50 C45 C44 -1.9(6) . . . . ?
C49 C50 C45 C46 -1.6(6) . . . . ?
C41 C50 C45 C46 -179.5(4) . . . . ?
C35 C40 C31 C32 -1.9(6) . . . . ?
C39 C40 C31 C32 179.6(4) . . . . ?
C35 C40 C31 C4 178.2(4) . . . . ?
C39 C40 C31 C4 -0.3(6) . . . . ?
C50 C41 C42 C43 -1.3(6) . . . . ?
C4 C41 C42 C43 -175.1(4) . . . . ?
C18 C19 C20 C21 -179.1(4) . . . . ?
C24 C19 C20 C21 1.3(6) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C19 C24 C23 C22 0.4(6) . . . . ?
C15 C24 C23 C22 179.2(4) . . . . ?
C37 C38 C39 C40 -2.1(7) . . . . ?
C31 C40 C39 C38 179.1(4) . . . . ?
C35 C40 C39 C38 0.5(6) . . . . ?
C23 C24 C15 C16 -177.6(4) . . . . ?
C19 C24 C15 C16 1.1(6) . . . . ?
C23 C24 C15 C1 0.6(6) . . . . ?
C19 C24 C15 C1 179.3(3) . . . . ?
C40 C31 C32 C33 0.1(6) . . . . ?
C4 C31 C32 C33 -180.0(4) . . . . ?
C8 C9 C14 C13 179.1(4) . . . . ?
C10 C9 C14 C13 -0.8(6) . . . . ?
C8 C9 C14 C5 -0.8(6) . . . . ?
C10 C9 C14 C5 179.4(4) . . . . ?
C42 C41 C4 O2 110.5(4) . . . . ?
C50 C41 C4 O2 -63.2(5) . . . . ?
C42 C41 C4 C31 -131.9(4) . . . . ?
C50 C41 C4 C31 54.4(5) . . . . ?
C42 C41 C4 C3 -3.7(5) . . . . ?
C50 C41 C4 C3 -177.4(4) . . . . ?
C32 C31 C4 O2 -16.7(5) . . . . ?
C40 C31 C4 O2 163.2(4) . . . . ?
C32 C31 C4 C41 -135.0(4) . . . . ?
C40 C31 C4 C41 44.9(6) . . . . ?
C32 C31 C4 C3 96.5(4) . . . . ?
C40 C31 C4 C3 -83.6(5) . . . . ?
C50 C45 C44 C43 1.4(7) . . . . ?
C46 C45 C44 C43 179.0(4) . . . . ?
C19 C20 C21 C22 -0.6(7) . . . . ?
C23 C22 C21 C20 -0.3(7) . . . . ?
C45 C44 C43 C42 -0.8(7) . . . . ?
C41 C42 C43 C44 0.8(7) . . . . ?
C7 C6 C5 C14 -1.3(6) . . . . ?
C7 C6 C5 C1 177.8(4) . . . . ?
C13 C14 C5 C6 -178.4(4) . . . . ?
C9 C14 C5 C6 1.5(6) . . . . ?
C13 C14 C5 C1 2.6(7) . . . . ?
C9 C14 C5 C1 -177.5(4) . . . . ?
C2 O3 C25 O4 20.6(4) . . . . ?
C2 O3 C25 C26 -96.8(4) . . . . ?
C2 O3 C25 C30 139.3(3) . . . . ?
C3 O4 C25 O3 0.2(4) . . . . ?
C3 O4 C25 C26 120.0(4) . . . . ?
C3 O4 C25 C30 -116.4(4) . . . . ?
C16 C15 C1 O1 118.3(4) . . . . ?
C24 C15 C1 O1 -59.9(4) . . . . ?
C16 C15 C1 C5 -122.4(4) . . . . ?
C24 C15 C1 C5 59.5(5) . . . . ?
C16 C15 C1 C2 5.2(5) . . . . ?
C24 C15 C1 C2 -173.0(3) . . . . ?
C6 C5 C1 O1 -20.4(5) . . . . ?
C14 C5 C1 O1 158.6(4) . . . . ?
C6 C5 C1 C15 -134.8(4) . . . . ?
C14 C5 C1 C15 44.2(5) . . . . ?
C6 C5 C1 C2 97.4(4) . . . . ?
C14 C5 C1 C2 -83.6(5) . . . . ?
C11 C12 C13 C14 -0.4(7) . . . . ?
C5 C14 C13 C12 -178.8(4) . . . . ?
C9 C14 C13 C12 1.4(6) . . . . ?
C5 C6 C7 C8 0.3(7) . . . . ?
C31 C32 C33 C34 1.0(7) . . . . ?
C25 O3 C2 C3 -31.3(4) . . . . ?
C25 O3 C2 C1 -156.6(3) . . . . ?
O1 C1 C2 O3 -176.8(3) . . . . ?
C15 C1 C2 O3 -65.9(4) . . . . ?
C5 C1 C2 O3 62.5(4) . . . . ?
O1 C1 C2 C3 68.3(4) . . . . ?
C15 C1 C2 C3 179.3(3) . . . . ?
C5 C1 C2 C3 -52.4(5) . . . . ?
C6 C7 C8 C9 0.5(7) . . . . ?
C10 C9 C8 C7 179.6(4) . . . . ?
C14 C9 C8 C7 -0.2(7) . . . . ?
C25 O4 C3 C2 -19.0(4) . . . . ?
C25 O4 C3 C4 -145.6(3) . . . . ?
O3 C2 C3 O4 29.8(4) . . . . ?
C1 C2 C3 O4 148.8(3) . . . . ?
O3 C2 C3 C4 149.8(3) . . . . ?
C1 C2 C3 C4 -91.2(4) . . . . ?
O2 C4 C3 O4 -176.1(3) . . . . ?
C41 C4 C3 O4 -60.6(4) . . . . ?
C31 C4 C3 O4 70.1(4) . . . . ?
O2 C4 C3 C2 66.8(4) . . . . ?
C41 C4 C3 C2 -177.7(4) . . . . ?
C31 C4 C3 C2 -47.0(5) . . . . ?
C24 C15 C16 C17 -2.0(6) . . . . ?
C1 C15 C16 C17 179.8(4) . . . . ?
C18 C17 C16 C15 1.4(7) . . . . ?
C55 C56 C51 C52 -0.5(7) . . . . ?
C55 C56 C51 P1 -179.8(3) . . . . ?
O5 P1 C51 C56 3.6(4) . . . . ?
O6 P1 C51 C56 -124.0(4) . . . . ?
O5 P1 C51 C52 -175.7(4) . . . . ?
O6 P1 C51 C52 56.7(5) . . . . ?
C13 C12 C11 C10 -1.2(7) . . . . ?
O3 C25 C30 C29 70.6(5) . . . . ?
O4 C25 C30 C29 -174.2(4) . . . . ?
C26 C25 C30 C29 -52.9(5) . . . . ?
C12 C11 C10 C9 1.8(7) . . . . ?
C8 C9 C10 C11 179.3(4) . . . . ?
C14 C9 C10 C11 -0.8(7) . . . . ?
C34 C35 C36 C37 178.5(4) . . . . ?
C40 C35 C36 C37 -1.3(7) . . . . ?
C35 C36 C37 C38 -0.2(7) . . . . ?
C39 C38 C37 C36 2.0(7) . . . . ?
C45 C50 C49 C48 1.3(7) . . . . ?
C41 C50 C49 C48 179.2(4) . . . . ?
C32 C33 C34 C35 -0.2(7) . . . . ?
C36 C35 C34 C33 178.6(4) . . . . ?
C40 C35 C34 C33 -1.6(6) . . . . ?
O3 C25 C26 C27 -68.7(5) . . . . ?
O4 C25 C26 C27 175.6(4) . . . . ?
C30 C25 C26 C27 52.7(5) . . . . ?
C25 C30 C29 C28 54.3(5) . . . . ?
C44 C45 C46 C47 -176.7(5) . . . . ?
C50 C45 C46 C47 1.0(7) . . . . ?
P1 O6 C57 C58 174.0(3) . . . . ?
C63 C58 C57 O6 86.0(6) . . . . ?
C59 C58 C57 O6 -93.8(6) . . . . ?
C45 C46 C47 C48 0.0(8) . . . . ?
C51 C56 C55 C54 0.2(7) . . . . ?
C25 C26 C27 C28 -54.0(5) . . . . ?
C59 C58 C63 C62 -0.4(8) . . . . ?
C57 C58 C63 C62 179.8(5) . . . . ?
C50 C49 C48 C47 -0.4(8) . . . . ?
C46 C47 C48 C49 -0.2(8) . . . . ?
C30 C29 C28 C27 -55.6(5) . . . . ?
C26 C27 C28 C29 55.6(5) . . . . ?
C58 C63 C62 C61 -0.3(10) . . . . ?
C56 C55 C54 C53 0.3(8) . . . . ?
C69 C68 C67 C66 -0.3(9) . . . . ?
C56 C51 C52 C53 0.4(8) . . . . ?
P1 C51 C52 C53 179.7(4) . . . . ?
C66 C65 C64 C69 0.6(9) . . . . ?
C66 C65 C64 C70 -179.4(6) . . . . ?
C67 C68 C69 C64 -0.2(9) . . . . ?
C65 C64 C69 C68 0.0(8) . . . . ?
C70 C64 C69 C68 -180.0(6) . . . . ?
C63 C58 C59 C60 0.4(8) . . . . ?
C57 C58 C59 C60 -179.7(5) . . . . ?
C58 C59 C60 C61 0.2(8) . . . . ?
C55 C54 C53 C52 -0.4(10) . . . . ?
C51 C52 C53 C54 0.1(10) . . . . ?
C63 C62 C61 C60 1.0(10) . . . . ?
C59 C60 C61 C62 -1.0(9) . . . . ?
C64 C65 C66 C67 -1.1(9) . . . . ?
C68 C67 C66 C65 0.9(9) . . . . ?

_refine_diff_density_max         0.174
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2143603'
loop_
_audit_author_name
_audit_author_address
'Tamas Holczbauer'
;Research Centre for Natural Sciences
Hungary
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
t-butyl phenyl-H-phophinate and 
((2R,3R)-1,4-dioxaspiro[4.5]decane-2,3-diyl)
bis(di(naphthalen-1-yl)methanol)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C50 H42 O4, C10 H15 O2 P
;
_chemical_formula_sum            'C60 H57 O6 P'
_chemical_formula_weight         905.02
# start Validation Reply Form
_vrf_PLAT201_shelx               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 4 Report
RESPONSE: Disorder region can not be refined as anisotrop.
;
_vrf_PLAT340_shelx               
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01118 Ang.
RESPONSE: Crystal was weakly diffracted. Disorder region is observed.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 13 Note
RESPONSE: These low angle reflections are probably missing due to the beamstop.
;
# end Validation Reply Form
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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.3472(9)
_cell_length_b                   18.8991(16)
_cell_length_c                   24.1084(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4714.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    62017
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.555

_exptl_crystal_description       chunk
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.113
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.984771
_exptl_absorpt_correction_T_max  0.990183
_exptl_absorpt_process_details   
;
T.Higashi, Numerical Absorption Correction, NUMABS, 2002
T.Higashi, Empirical Absorption Correction, 2001
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_radiation_detector       RX
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            94536
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_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         3.039
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8594
_reflns_number_gt                6273
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.993

_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       
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_cell_refinement       
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_data_reduction        
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_structure_solution    
;
  Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.
;

_computing_structure_refinement  
;
SHELXL-2018/3 (Sheldrick, 2018)
;

_computing_molecular_graphics    
;
Spek, A.L. (2003). J.Appl.Cryst. 36,7-13.

Olex2 1.3 (Dolomanov et al., 2009)
;

_computing_publication_material  
;
C. F. Macrae, J. Appl. Cryst., 41, 466-470, 2008

Olex2 1.3 (Dolomanov et al., 2009)
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+3.2355P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1932 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.18(5)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         8594
_refine_ls_number_parameters     613
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.1636
_refine_ls_wR_factor_gt          0.1469
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.54825(18) 0.64486(8) 0.71052(7) 0.0601(4) Uani 1 1 d . . . . .
O6 O 0.6650(5) 0.6770(2) 0.67770(18) 0.0666(12) Uani 1 1 d . . . . .
O2 O 0.6368(5) 0.4727(2) 0.65690(17) 0.0674(12) Uani 1 1 d . . . . .
H2 H 0.585873 0.493960 0.678281 0.101 Uiso 1 1 calc R U . . .
O5 O 0.5568(5) 0.5700(2) 0.72511(19) 0.0753(13) Uani 1 1 d . . . . .
O3 O 0.7208(6) 0.3831(2) 0.49861(17) 0.0800(15) Uani 1 1 d . . . . .
O1 O 0.7964(5) 0.5318(2) 0.58869(17) 0.0737(13) Uani 1 1 d . . . . .
H1 H 0.736241 0.519778 0.610102 0.111 Uiso 1 1 calc R U . . .
O4 O 0.5466(6) 0.3529(2) 0.54928(17) 0.0890(16) Uani 1 1 d . . . . .
C35 C 0.7067(7) 0.2217(3) 0.6804(3) 0.0613(17) Uani 1 1 d . . . . .
C45 C 0.3962(7) 0.4170(3) 0.7117(3) 0.0628(17) Uani 1 1 d . . . . .
C40 C 0.6240(7) 0.2752(3) 0.6597(3) 0.0621(17) Uani 1 1 d . . . . .
C4 C 0.5780(7) 0.4097(3) 0.6378(2) 0.0616(17) Uani 1 1 d . . . . .
C24 C 0.9750(7) 0.5658(3) 0.5011(2) 0.0634(17) Uani 1 1 d . . . . .
C51 C 0.4153(7) 0.6676(3) 0.6684(3) 0.0646(18) Uani 1 1 d . . . . .
C30 C 0.2651(7) 0.4329(3) 0.7246(3) 0.0688(19) Uani 1 1 d . . . . .
C32 C 0.7780(7) 0.3620(4) 0.6850(2) 0.0642(17) Uani 1 1 d . . . . .
H32 H 0.805104 0.410062 0.685683 0.077 Uiso 1 1 calc R U . . .
C41 C 0.2272(9) 0.4421(4) 0.7803(3) 0.080(2) Uani 1 1 d . . . . .
H41 H 0.140528 0.454442 0.789008 0.096 Uiso 1 1 calc R U . . .
C9 C 0.5955(7) 0.5795(3) 0.4124(3) 0.0683(18) Uani 1 1 d . . . . .
C14 C 0.6841(6) 0.5354(3) 0.4402(3) 0.0550(15) Uani 1 1 d . . . . .
C7 C 0.5034(7) 0.6179(4) 0.4983(4) 0.081(2) Uani 1 1 d . . . . .
H7 H 0.439860 0.643930 0.518160 0.098 Uiso 1 1 calc R U . . .
C26 C 0.4344(8) 0.4125(3) 0.6537(3) 0.0657(18) Uani 1 1 d . . . . .
C5 C 0.6831(7) 0.5365(3) 0.4993(3) 0.0604(17) Uani 1 1 d . . . . .
C1 C 0.7814(7) 0.4967(3) 0.5369(2) 0.0614(17) Uani 1 1 d . . . . .
C37 C 0.5680(8) 0.1286(4) 0.6504(3) 0.075(2) Uani 1 1 d . . . . .
H37 H 0.551472 0.079609 0.645197 0.090 Uiso 1 1 calc R U . . .
C34 C 0.8259(7) 0.2419(4) 0.7068(3) 0.0725(19) Uani 1 1 d . . . . .
H34 H 0.879897 0.207066 0.723288 0.087 Uiso 1 1 calc R U . . .
C57 C 0.7962(7) 0.6901(4) 0.7005(3) 0.0689(18) Uani 1 1 d . . . . .
C36 C 0.6766(8) 0.1503(4) 0.6761(3) 0.077(2) Uani 1 1 d . . . . .
H36 H 0.733570 0.116101 0.691451 0.093 Uiso 1 1 calc R U . . .
C11 C 0.6804(8) 0.5418(4) 0.3237(3) 0.077(2) Uani 1 1 d . . . . .
H11 H 0.680530 0.544105 0.284289 0.093 Uiso 1 1 calc R U . . .
C33 C 0.8601(7) 0.3107(4) 0.7079(3) 0.0698(18) Uani 1 1 d . . . . .
H33 H 0.939742 0.324444 0.724281 0.084 Uiso 1 1 calc R U . . .
C3 C 0.5954(7) 0.4149(3) 0.5743(2) 0.0618(18) Uani 1 1 d . . . . .
H3 H 0.543302 0.455977 0.560714 0.074 Uiso 1 1 calc R U . . .
C23 C 0.9137(7) 0.6312(4) 0.5093(3) 0.074(2) Uani 1 1 d . . . . .
H23 H 0.831385 0.631896 0.526773 0.088 Uiso 1 1 calc R U . . .
C44 C 0.4820(7) 0.4079(3) 0.7561(3) 0.0658(18) Uani 1 1 d . . . . .
H44 H 0.569548 0.395904 0.748735 0.079 Uiso 1 1 calc R U . . .
C10 C 0.5981(8) 0.5819(4) 0.3529(3) 0.079(2) Uani 1 1 d . . . . .
H10 H 0.540380 0.612549 0.333903 0.095 Uiso 1 1 calc R U . . .
C38 C 0.4796(8) 0.1795(3) 0.6314(3) 0.073(2) Uani 1 1 d . . . . .
H38 H 0.401049 0.164151 0.614904 0.088 Uiso 1 1 calc R U . . .
C6 C 0.5927(7) 0.5767(3) 0.5264(3) 0.0654(18) Uani 1 1 d . . . . .
H6 H 0.591066 0.576173 0.565770 0.078 Uiso 1 1 calc R U . . .
C8 C 0.5076(7) 0.6208(4) 0.4428(4) 0.083(2) Uani 1 1 d . . . . .
H8 H 0.450083 0.651362 0.423611 0.100 Uiso 1 1 calc R U . . .
C42 C 0.3145(9) 0.4334(4) 0.8212(3) 0.084(2) Uani 1 1 d . . . . .
H42 H 0.288281 0.439252 0.858713 0.101 Uiso 1 1 calc R U . . .
C12 C 0.7649(8) 0.4971(3) 0.3508(3) 0.0680(18) Uani 1 1 d . . . . .
H12 H 0.822338 0.468418 0.329894 0.082 Uiso 1 1 calc R U . . .
C43 C 0.4420(9) 0.4160(3) 0.8096(3) 0.074(2) Uani 1 1 d . . . . .
H43 H 0.501764 0.409684 0.839110 0.089 Uiso 1 1 calc R U . . .
C13 C 0.7669(7) 0.4938(3) 0.4070(3) 0.0629(17) Uani 1 1 d . . . . .
H13 H 0.825893 0.462456 0.424612 0.075 Uiso 1 1 calc R U . . .
C19 C 1.1008(8) 0.5682(5) 0.4771(3) 0.079(2) Uani 1 1 d . . . . .
C17 C 1.1130(10) 0.4419(5) 0.4829(3) 0.091(3) Uani 1 1 d . . . . .
H17 H 1.160467 0.399480 0.477176 0.109 Uiso 1 1 calc R U . . .
C15 C 0.9183(7) 0.4984(3) 0.5131(2) 0.0616(17) Uani 1 1 d . . . . .
C2 C 0.7313(8) 0.4208(3) 0.5498(2) 0.0658(19) Uani 1 1 d . . . . .
H2A H 0.794205 0.396127 0.574619 0.079 Uiso 1 1 calc R U . . .
C27 C 0.3390(9) 0.4210(4) 0.6149(3) 0.073(2) Uani 1 1 d . . . . .
H27 H 0.362167 0.418012 0.576870 0.088 Uiso 1 1 calc R U . . .
C56 C 0.3263(8) 0.6185(4) 0.6532(3) 0.084(2) Uani 1 1 d . . . . .
H56 H 0.338101 0.570677 0.664138 0.101 Uiso 1 1 calc R U . . .
C18 C 1.1677(8) 0.5044(6) 0.4698(3) 0.093(3) Uani 1 1 d . . . . .
H18 H 1.253156 0.505258 0.455396 0.111 Uiso 1 1 calc R U . . .
C39 C 0.5032(8) 0.2502(4) 0.6359(3) 0.074(2) Uani 1 1 d . . . . .
H39 H 0.440480 0.283330 0.623415 0.088 Uiso 1 1 calc R U . . .
C25 C 0.6095(10) 0.3390(3) 0.4989(3) 0.086(2) Uani 1 1 d D . . . .
C52 C 0.3970(9) 0.7370(4) 0.6525(4) 0.098(3) Uani 1 1 d . . . . .
H52 H 0.457920 0.772578 0.662063 0.117 Uiso 1 1 calc R U . . .
C31 C 0.6615(7) 0.3466(3) 0.6617(3) 0.0665(18) Uani 1 1 d . . . . .
C22 C 0.9669(9) 0.6928(4) 0.4934(3) 0.093(3) Uani 1 1 d . . . . .
H22 H 0.921010 0.735674 0.499512 0.112 Uiso 1 1 calc R U . . .
C29 C 0.1744(8) 0.4405(4) 0.6822(4) 0.085(2) Uani 1 1 d . . . . .
H29 H 0.086831 0.450484 0.691065 0.102 Uiso 1 1 calc R U . . .
C21 C 1.0876(10) 0.6950(5) 0.4683(4) 0.101(3) Uani 1 1 d . . . . .
H21 H 1.123515 0.738693 0.456342 0.121 Uiso 1 1 calc R U . . .
C54 C 0.2004(11) 0.7034(9) 0.6070(4) 0.124(4) Uani 1 1 d . . . . .
H54 H 0.126548 0.715566 0.585656 0.149 Uiso 1 1 calc R U . . .
C20 C 1.1526(8) 0.6340(5) 0.4613(3) 0.093(2) Uani 1 1 d . . . . .
H20 H 1.236335 0.635440 0.445159 0.111 Uiso 1 1 calc R U . . .
C55 C 0.2204(10) 0.6363(7) 0.6225(4) 0.115(3) Uani 1 1 d . . . . .
H55 H 0.160219 0.600707 0.612131 0.138 Uiso 1 1 calc R U . . .
C16 C 0.9888(8) 0.4381(4) 0.5044(3) 0.076(2) Uani 1 1 d . . . . .
H16 H 0.952423 0.393285 0.513215 0.091 Uiso 1 1 calc R U . . .
C28 C 0.2111(10) 0.4338(4) 0.6280(4) 0.087(2) Uani 1 1 d . . . . .
H28 H 0.148666 0.437836 0.599258 0.104 Uiso 1 1 calc R U . . .
C59 C 0.7872(9) 0.7288(5) 0.7544(4) 0.115(3) Uani 1 1 d . . . . .
H59A H 0.729017 0.769395 0.750224 0.172 Uiso 1 1 calc R U . . .
H59B H 0.873240 0.745518 0.765206 0.172 Uiso 1 1 calc R U . . .
H59C H 0.753476 0.696967 0.782973 0.172 Uiso 1 1 calc R U . . .
C53 C 0.2865(13) 0.7535(7) 0.6220(5) 0.137(4) Uani 1 1 d . . . . .
H53 H 0.271464 0.801301 0.611590 0.164 Uiso 1 1 calc R U . . .
C60 C 0.8653(8) 0.6205(4) 0.7065(4) 0.093(2) Uani 1 1 d . . . . .
H60A H 0.817114 0.589989 0.732076 0.139 Uiso 1 1 calc R U . . .
H60B H 0.952327 0.628721 0.721273 0.139 Uiso 1 1 calc R U . . .
H60C H 0.871603 0.597463 0.670228 0.139 Uiso 1 1 calc R U . . .
C58 C 0.8583(9) 0.7348(5) 0.6567(4) 0.112(3) Uani 1 1 d . . . . .
H58A H 0.864233 0.707734 0.622128 0.168 Uiso 1 1 calc R U . . .
H58B H 0.945125 0.748501 0.668816 0.168 Uiso 1 1 calc R U . . .
H58C H 0.806048 0.777308 0.650556 0.168 Uiso 1 1 calc R U . . .
C28A C 0.6139(11) 0.2481(5) 0.4027(4) 0.082(3) Uiso 0.75 1 d . . P A 1
H28A H 0.535218 0.218578 0.406140 0.099 Uiso 0.75 1 calc R U P A 1
H28B H 0.660142 0.233526 0.368647 0.099 Uiso 0.75 1 calc R U P A 1
C30A C 0.6379(11) 0.2599(4) 0.5053(4) 0.070(3) Uani 0.75 1 d . . P A 1
H30A H 0.697130 0.251687 0.536885 0.084 Uiso 0.75 1 calc R U P A 1
H30B H 0.556875 0.233344 0.512022 0.084 Uiso 0.75 1 calc R U P A 1
C26A C 0.5156(11) 0.3502(6) 0.4515(4) 0.072(3) Uiso 0.75 1 d . . P A 1
H26A H 0.434724 0.323728 0.458718 0.086 Uiso 0.75 1 calc R U P A 1
H26B H 0.493907 0.401059 0.448342 0.086 Uiso 0.75 1 calc R U P A 1
C27A C 0.5758(10) 0.3247(5) 0.3981(4) 0.073(3) Uiso 0.75 1 d . . P A 1
H27A H 0.513454 0.330631 0.367349 0.087 Uiso 0.75 1 calc R U P A 1
H27B H 0.653174 0.353597 0.389689 0.087 Uiso 0.75 1 calc R U P A 1
C29A C 0.6993(10) 0.2362(6) 0.4522(4) 0.077(3) Uiso 0.75 1 d . . P A 1
H29A H 0.720140 0.185219 0.454954 0.093 Uiso 0.75 1 calc R U P A 1
H29B H 0.781299 0.262293 0.446880 0.093 Uiso 0.75 1 calc R U P A 1
C27B C 0.435(2) 0.3376(11) 0.4369(9) 0.048(5) Uiso 0.25 1 d . . P A 2
H27C H 0.379881 0.336558 0.470566 0.057 Uiso 0.25 1 calc R U P A 2
H27D H 0.383847 0.358962 0.406345 0.057 Uiso 0.25 1 calc R U P A 2
C28B C 0.476(3) 0.2615(14) 0.4210(12) 0.073(8) Uiso 0.25 1 d . . P A 2
H28C H 0.398201 0.231680 0.416524 0.088 Uiso 0.25 1 calc R U P A 2
H28D H 0.522235 0.262636 0.385075 0.088 Uiso 0.25 1 calc R U P A 2
C29B C 0.562(2) 0.2296(12) 0.4641(10) 0.056(6) Uiso 0.25 1 d . . P A 2
H29C H 0.590760 0.182654 0.450694 0.067 Uiso 0.25 1 calc R U P A 2
H29D H 0.510382 0.221870 0.498121 0.067 Uiso 0.25 1 calc R U P A 2
C26B C 0.558(2) 0.3820(12) 0.4478(8) 0.044(5) Uiso 0.25 1 d D . P A 2
H26C H 0.537453 0.431649 0.457463 0.053 Uiso 0.25 1 calc R U P A 2
H26D H 0.618489 0.380738 0.416060 0.053 Uiso 0.25 1 calc R U P A 2
C30B C 0.679(2) 0.2722(11) 0.4790(12) 0.047(6) Uiso 0.25 1 d D . P A 2
H30C H 0.734958 0.281528 0.446438 0.057 Uiso 0.25 1 calc R U P A 2
H30D H 0.730394 0.249782 0.508822 0.057 Uiso 0.25 1 calc R U P A 2
H1A H 0.535(6) 0.680(3) 0.757(3) 0.08(2) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O5 1.460(4) . ?
P1 O6 1.566(5) . ?
P1 C51 1.762(7) . ?
P1 H1A 1.32(6) . ?
O6 C57 1.486(8) . ?
O2 C4 1.414(7) . ?
O2 H2 0.8400 . ?
O3 C25 1.422(10) . ?
O3 C2 1.429(7) . ?
O1 C1 1.423(7) . ?
O1 H1 0.8400 . ?
O4 C25 1.403(9) . ?
O4 C3 1.411(7) . ?
C35 C36 1.389(9) . ?
C35 C40 1.416(9) . ?
C35 C34 1.439(10) . ?
C45 C44 1.401(9) . ?
C45 C30 1.424(10) . ?
C45 C26 1.455(9) . ?
C40 C31 1.405(8) . ?
C40 C39 1.455(9) . ?
C4 C26 1.536(10) . ?
C4 C3 1.545(8) . ?
C4 C31 1.581(9) . ?
C24 C23 1.402(9) . ?
C24 C19 1.425(10) . ?
C24 C15 1.434(9) . ?
C51 C56 1.358(9) . ?
C51 C52 1.380(9) . ?
C30 C29 1.395(10) . ?
C30 C41 1.411(10) . ?
C32 C31 1.361(9) . ?
C32 C33 1.404(9) . ?
C32 H32 0.9500 . ?
C41 C42 1.347(11) . ?
C41 H41 0.9500 . ?
C9 C8 1.404(10) . ?
C9 C14 1.408(9) . ?
C9 C10 1.435(10) . ?
C14 C13 1.412(9) . ?
C14 C5 1.425(8) . ?
C7 C8 1.340(10) . ?
C7 C6 1.386(10) . ?
C7 H7 0.9500 . ?
C26 C27 1.369(10) . ?
C5 C6 1.369(9) . ?
C5 C1 1.555(9) . ?
C1 C15 1.528(9) . ?
C1 C2 1.557(9) . ?
C37 C36 1.346(10) . ?
C37 C38 1.404(10) . ?
C37 H37 0.9500 . ?
C34 C33 1.348(9) . ?
C34 H34 0.9500 . ?
C57 C59 1.493(10) . ?
C57 C58 1.496(10) . ?
C57 C60 1.504(10) . ?
C36 H36 0.9500 . ?
C11 C10 1.341(10) . ?
C11 C12 1.380(10) . ?
C11 H11 0.9500 . ?
C33 H33 0.9500 . ?
C3 C2 1.530(10) . ?
C3 H3 1.0000 . ?
C23 C22 1.344(10) . ?
C23 H23 0.9500 . ?
C44 C43 1.364(9) . ?
C44 H44 0.9500 . ?
C10 H10 0.9500 . ?
C38 C39 1.363(9) . ?
C38 H38 0.9500 . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C42 C43 1.389(11) . ?
C42 H42 0.9500 . ?
C12 C13 1.357(8) . ?
C12 H12 0.9500 . ?
C43 H43 0.9500 . ?
C13 H13 0.9500 . ?
C19 C18 1.401(11) . ?
C19 C20 1.407(11) . ?
C17 C18 1.347(12) . ?
C17 C16 1.388(11) . ?
C17 H17 0.9500 . ?
C15 C16 1.370(9) . ?
C2 H2A 1.0000 . ?
C27 C28 1.381(11) . ?
C27 H27 0.9500 . ?
C56 C55 1.364(12) . ?
C56 H56 0.9500 . ?
C18 H18 0.9500 . ?
C39 H39 0.9500 . ?
C25 C26A 1.516(12) . ?
C25 C30B 1.53(2) . ?
C25 C30A 1.532(10) . ?
C25 C26B 1.570(18) . ?
C52 C53 1.394(14) . ?
C52 H52 0.9500 . ?
C22 C21 1.389(11) . ?
C22 H22 0.9500 . ?
C29 C28 1.368(11) . ?
C29 H29 0.9500 . ?
C21 C20 1.346(12) . ?
C21 H21 0.9500 . ?
C54 C55 1.338(15) . ?
C54 C53 1.351(15) . ?
C54 H54 0.9500 . ?
C20 H20 0.9500 . ?
C55 H55 0.9500 . ?
C16 H16 0.9500 . ?
C28 H28 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C53 H53 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C28A C29A 1.502(13) . ?
C28A C27A 1.505(12) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C30A C29A 1.496(13) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C26A C27A 1.508(12) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C27B C28B 1.55(3) . ?
C27B C26B 1.55(3) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B C29B 1.49(4) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B C30B 1.50(3) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C30B H30C 0.9900 . ?
C30B H30D 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
O5 P1 O6 116.8(3) . . ?
O5 P1 C51 115.0(3) . . ?
O6 P1 C51 102.5(3) . . ?
O5 P1 H1A 107(3) . . ?
O6 P1 H1A 109(3) . . ?
C51 P1 H1A 107(3) . . ?
C57 O6 P1 125.6(4) . . ?
C4 O2 H2 109.5 . . ?
C25 O3 C2 110.4(5) . . ?
C1 O1 H1 109.5 . . ?
C25 O4 C3 111.1(6) . . ?
C36 C35 C40 122.1(7) . . ?
C36 C35 C34 118.9(7) . . ?
C40 C35 C34 119.0(6) . . ?
C44 C45 C30 117.6(6) . . ?
C44 C45 C26 123.6(7) . . ?
C30 C45 C26 118.8(7) . . ?
C31 C40 C35 120.5(6) . . ?
C31 C40 C39 124.2(6) . . ?
C35 C40 C39 115.3(6) . . ?
O2 C4 C26 107.8(5) . . ?
O2 C4 C3 102.6(5) . . ?
C26 C4 C3 111.0(6) . . ?
O2 C4 C31 106.4(5) . . ?
C26 C4 C31 117.6(5) . . ?
C3 C4 C31 110.3(5) . . ?
C23 C24 C19 116.3(7) . . ?
C23 C24 C15 124.7(6) . . ?
C19 C24 C15 119.0(6) . . ?
C56 C51 C52 118.7(7) . . ?
C56 C51 P1 121.2(6) . . ?
C52 C51 P1 120.0(6) . . ?
C29 C30 C41 119.9(8) . . ?
C29 C30 C45 120.2(7) . . ?
C41 C30 C45 119.9(7) . . ?
C31 C32 C33 123.3(7) . . ?
C31 C32 H32 118.3 . . ?
C33 C32 H32 118.3 . . ?
C42 C41 C30 119.7(8) . . ?
C42 C41 H41 120.1 . . ?
C30 C41 H41 120.1 . . ?
C8 C9 C14 120.1(7) . . ?
C8 C9 C10 121.1(7) . . ?
C14 C9 C10 118.8(7) . . ?
C9 C14 C13 117.1(6) . . ?
C9 C14 C5 117.6(6) . . ?
C13 C14 C5 125.4(6) . . ?
C8 C7 C6 119.2(7) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C27 C26 C45 117.0(7) . . ?
C27 C26 C4 122.0(6) . . ?
C45 C26 C4 120.3(6) . . ?
C6 C5 C14 119.3(6) . . ?
C6 C5 C1 116.0(6) . . ?
C14 C5 C1 124.7(6) . . ?
O1 C1 C15 102.6(5) . . ?
O1 C1 C5 110.9(5) . . ?
C15 C1 C5 112.3(5) . . ?
O1 C1 C2 106.8(5) . . ?
C15 C1 C2 113.7(5) . . ?
C5 C1 C2 110.1(5) . . ?
C36 C37 C38 119.0(7) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C33 C34 C35 119.3(7) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
O6 C57 C59 110.3(6) . . ?
O6 C57 C58 103.0(6) . . ?
C59 C57 C58 111.3(7) . . ?
O6 C57 C60 108.9(5) . . ?
C59 C57 C60 111.9(7) . . ?
C58 C57 C60 111.0(7) . . ?
C37 C36 C35 121.2(7) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C10 C11 C12 119.9(7) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C34 C33 C32 120.0(7) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
O4 C3 C2 103.0(5) . . ?
O4 C3 C4 109.2(5) . . ?
C2 C3 C4 119.6(6) . . ?
O4 C3 H3 108.2 . . ?
C2 C3 H3 108.2 . . ?
C4 C3 H3 108.2 . . ?
C22 C23 C24 122.5(7) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C43 C44 C45 121.1(7) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C11 C10 C9 121.3(7) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C39 C38 C37 121.9(7) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C5 C6 C7 122.3(7) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C7 C8 C9 121.3(7) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C41 C42 C43 121.2(7) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C13 C12 C11 120.8(7) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C44 C43 C42 120.4(7) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C12 C13 C14 122.0(6) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C18 C19 C20 122.6(8) . . ?
C18 C19 C24 118.4(8) . . ?
C20 C19 C24 119.0(8) . . ?
C18 C17 C16 121.5(8) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C16 C15 C24 119.4(7) . . ?
C16 C15 C1 122.3(6) . . ?
C24 C15 C1 118.3(6) . . ?
O3 C2 C3 103.1(6) . . ?
O3 C2 C1 108.2(5) . . ?
C3 C2 C1 116.8(5) . . ?
O3 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C26 C27 C28 123.7(7) . . ?
C26 C27 H27 118.1 . . ?
C28 C27 H27 118.1 . . ?
C51 C56 C55 121.6(9) . . ?
C51 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
C17 C18 C19 121.1(8) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C38 C39 C40 120.2(7) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
O4 C25 O3 105.7(5) . . ?
O4 C25 C26A 109.2(7) . . ?
O3 C25 C26A 115.7(7) . . ?
O4 C25 C30B 130.2(13) . . ?
O3 C25 C30B 95.7(12) . . ?
O4 C25 C30A 100.7(6) . . ?
O3 C25 C30A 114.7(8) . . ?
C26A C25 C30A 109.6(7) . . ?
O4 C25 C26B 115.1(10) . . ?
O3 C25 C26B 88.2(10) . . ?
C30B C25 C26B 109.9(14) . . ?
C51 C52 C53 118.2(9) . . ?
C51 C52 H52 120.9 . . ?
C53 C52 H52 120.9 . . ?
C32 C31 C40 117.7(7) . . ?
C32 C31 C4 118.1(6) . . ?
C40 C31 C4 124.1(6) . . ?
C23 C22 C21 121.2(8) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C28 C29 C30 120.3(8) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C20 C21 C22 118.6(8) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C55 C54 C53 119.2(11) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C21 C20 C19 122.2(8) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C54 C55 C56 120.6(11) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C15 C16 C17 120.5(8) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C29 C28 C27 120.0(8) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C54 C53 C52 121.7(10) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C29A C28A C27A 110.9(8) . . ?
C29A C28A H28A 109.5 . . ?
C27A C28A H28A 109.5 . . ?
C29A C28A H28B 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 108.1 . . ?
C29A C30A C25 106.7(8) . . ?
C29A C30A H30A 110.4 . . ?
C25 C30A H30A 110.4 . . ?
C29A C30A H30B 110.4 . . ?
C25 C30A H30B 110.4 . . ?
H30A C30A H30B 108.6 . . ?
C27A C26A C25 109.5(8) . . ?
C27A C26A H26A 109.8 . . ?
C25 C26A H26A 109.8 . . ?
C27A C26A H26B 109.8 . . ?
C25 C26A H26B 109.8 . . ?
H26A C26A H26B 108.2 . . ?
C28A C27A C26A 110.7(8) . . ?
C28A C27A H27A 109.5 . . ?
C26A C27A H27A 109.5 . . ?
C28A C27A H27B 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 108.1 . . ?
C30A C29A C28A 112.6(9) . . ?
C30A C29A H29A 109.1 . . ?
C28A C29A H29A 109.1 . . ?
C30A C29A H29B 109.1 . . ?
C28A C29A H29B 109.1 . . ?
H29A C29A H29B 107.8 . . ?
C28B C27B C26B 108(2) . . ?
C28B C27B H27C 110.0 . . ?
C26B C27B H27C 110.0 . . ?
C28B C27B H27D 110.0 . . ?
C26B C27B H27D 110.0 . . ?
H27C C27B H27D 108.4 . . ?
C29B C28B C27B 112(2) . . ?
C29B C28B H28C 109.3 . . ?
C27B C28B H28C 109.3 . . ?
C29B C28B H28D 109.3 . . ?
C27B C28B H28D 109.3 . . ?
H28C C28B H28D 107.9 . . ?
C28B C29B C30B 115(2) . . ?
C28B C29B H29C 108.4 . . ?
C30B C29B H29C 108.4 . . ?
C28B C29B H29D 108.4 . . ?
C30B C29B H29D 108.4 . . ?
H29C C29B H29D 107.5 . . ?
C27B C26B C25 97.7(17) . . ?
C27B C26B H26C 112.2 . . ?
C25 C26B H26C 112.2 . . ?
C27B C26B H26D 112.2 . . ?
C25 C26B H26D 112.2 . . ?
H26C C26B H26D 109.8 . . ?
C29B C30B C25 97.9(17) . . ?
C29B C30B H30C 112.2 . . ?
C25 C30B H30C 112.2 . . ?
C29B C30B H30D 112.2 . . ?
C25 C30B H30D 112.2 . . ?
H30C C30B H30D 109.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 P1 O6 C57 -70.2(5) . . . . ?
C51 P1 O6 C57 163.2(5) . . . . ?
C36 C35 C40 C31 -175.9(6) . . . . ?
C34 C35 C40 C31 4.0(9) . . . . ?
C36 C35 C40 C39 2.6(9) . . . . ?
C34 C35 C40 C39 -177.5(6) . . . . ?
O5 P1 C51 C56 2.5(7) . . . . ?
O6 P1 C51 C56 130.2(6) . . . . ?
O5 P1 C51 C52 179.4(6) . . . . ?
O6 P1 C51 C52 -52.8(6) . . . . ?
C44 C45 C30 C29 -178.2(6) . . . . ?
C26 C45 C30 C29 3.0(9) . . . . ?
C44 C45 C30 C41 3.0(9) . . . . ?
C26 C45 C30 C41 -175.8(5) . . . . ?
C29 C30 C41 C42 178.8(7) . . . . ?
C45 C30 C41 C42 -2.4(10) . . . . ?
C8 C9 C14 C13 178.2(6) . . . . ?
C10 C9 C14 C13 -2.6(9) . . . . ?
C8 C9 C14 C5 -2.0(9) . . . . ?
C10 C9 C14 C5 177.2(6) . . . . ?
C44 C45 C26 C27 178.6(6) . . . . ?
C30 C45 C26 C27 -2.7(8) . . . . ?
C44 C45 C26 C4 -10.4(8) . . . . ?
C30 C45 C26 C4 168.4(5) . . . . ?
O2 C4 C26 C27 109.6(6) . . . . ?
C3 C4 C26 C27 -2.0(8) . . . . ?
C31 C4 C26 C27 -130.2(6) . . . . ?
O2 C4 C26 C45 -61.0(7) . . . . ?
C3 C4 C26 C45 -172.6(5) . . . . ?
C31 C4 C26 C45 59.1(7) . . . . ?
C9 C14 C5 C6 3.7(9) . . . . ?
C13 C14 C5 C6 -176.5(6) . . . . ?
C9 C14 C5 C1 -174.3(6) . . . . ?
C13 C14 C5 C1 5.5(10) . . . . ?
C6 C5 C1 O1 -25.6(8) . . . . ?
C14 C5 C1 O1 152.5(6) . . . . ?
C6 C5 C1 C15 -139.7(6) . . . . ?
C14 C5 C1 C15 38.4(8) . . . . ?
C6 C5 C1 C2 92.5(6) . . . . ?
C14 C5 C1 C2 -89.4(7) . . . . ?
C36 C35 C34 C33 175.6(6) . . . . ?
C40 C35 C34 C33 -4.4(9) . . . . ?
P1 O6 C57 C59 -49.1(8) . . . . ?
P1 O6 C57 C58 -168.0(5) . . . . ?
P1 O6 C57 C60 74.1(7) . . . . ?
C38 C37 C36 C35 -4.7(11) . . . . ?
C40 C35 C36 C37 1.8(10) . . . . ?
C34 C35 C36 C37 -178.1(6) . . . . ?
C35 C34 C33 C32 1.9(10) . . . . ?
C31 C32 C33 C34 1.2(10) . . . . ?
C25 O4 C3 C2 -24.4(7) . . . . ?
C25 O4 C3 C4 -152.5(6) . . . . ?
O2 C4 C3 O4 176.9(5) . . . . ?
C26 C4 C3 O4 -68.2(7) . . . . ?
C31 C4 C3 O4 63.9(7) . . . . ?
O2 C4 C3 C2 58.8(6) . . . . ?
C26 C4 C3 C2 173.7(5) . . . . ?
C31 C4 C3 C2 -54.2(7) . . . . ?
C19 C24 C23 C22 2.9(10) . . . . ?
C15 C24 C23 C22 -174.8(7) . . . . ?
C30 C45 C44 C43 -1.9(9) . . . . ?
C26 C45 C44 C43 176.9(6) . . . . ?
C12 C11 C10 C9 -0.1(11) . . . . ?
C8 C9 C10 C11 -179.0(7) . . . . ?
C14 C9 C10 C11 1.8(11) . . . . ?
C36 C37 C38 C39 3.1(11) . . . . ?
C14 C5 C6 C7 -1.7(9) . . . . ?
C1 C5 C6 C7 176.5(6) . . . . ?
C8 C7 C6 C5 -2.2(11) . . . . ?
C6 C7 C8 C9 4.0(12) . . . . ?
C14 C9 C8 C7 -1.9(11) . . . . ?
C10 C9 C8 C7 179.0(7) . . . . ?
C30 C41 C42 C43 0.6(11) . . . . ?
C10 C11 C12 C13 -0.7(11) . . . . ?
C45 C44 C43 C42 0.1(10) . . . . ?
C41 C42 C43 C44 0.6(11) . . . . ?
C11 C12 C13 C14 -0.2(11) . . . . ?
C9 C14 C13 C12 1.9(9) . . . . ?
C5 C14 C13 C12 -177.9(6) . . . . ?
C23 C24 C19 C18 177.9(6) . . . . ?
C15 C24 C19 C18 -4.3(9) . . . . ?
C23 C24 C19 C20 -2.6(9) . . . . ?
C15 C24 C19 C20 175.2(6) . . . . ?
C23 C24 C15 C16 -178.6(6) . . . . ?
C19 C24 C15 C16 3.7(9) . . . . ?
C23 C24 C15 C1 -0.2(9) . . . . ?
C19 C24 C15 C1 -177.8(5) . . . . ?
O1 C1 C15 C16 114.9(6) . . . . ?
C5 C1 C15 C16 -126.0(6) . . . . ?
C2 C1 C15 C16 -0.1(8) . . . . ?
O1 C1 C15 C24 -63.5(6) . . . . ?
C5 C1 C15 C24 55.6(7) . . . . ?
C2 C1 C15 C24 -178.5(5) . . . . ?
C25 O3 C2 C3 -17.7(6) . . . . ?
C25 O3 C2 C1 -142.0(6) . . . . ?
O4 C3 C2 O3 24.8(6) . . . . ?
C4 C3 C2 O3 146.1(5) . . . . ?
O4 C3 C2 C1 143.3(5) . . . . ?
C4 C3 C2 C1 -95.4(6) . . . . ?
O1 C1 C2 O3 -177.4(6) . . . . ?
C15 C1 C2 O3 -64.9(7) . . . . ?
C5 C1 C2 O3 62.1(7) . . . . ?
O1 C1 C2 C3 66.9(7) . . . . ?
C15 C1 C2 C3 179.3(5) . . . . ?
C5 C1 C2 C3 -53.7(7) . . . . ?
C45 C26 C27 C28 0.3(10) . . . . ?
C4 C26 C27 C28 -170.6(6) . . . . ?
C52 C51 C56 C55 0.3(12) . . . . ?
P1 C51 C56 C55 177.3(7) . . . . ?
C16 C17 C18 C19 -0.5(12) . . . . ?
C20 C19 C18 C17 -176.7(7) . . . . ?
C24 C19 C18 C17 2.7(11) . . . . ?
C37 C38 C39 C40 1.5(10) . . . . ?
C31 C40 C39 C38 174.3(7) . . . . ?
C35 C40 C39 C38 -4.2(9) . . . . ?
C3 O4 C25 O3 14.0(7) . . . . ?
C3 O4 C25 C26A -111.1(8) . . . . ?
C3 O4 C25 C30B 125.9(15) . . . . ?
C3 O4 C25 C30A 133.6(7) . . . . ?
C3 O4 C25 C26B -81.5(13) . . . . ?
C2 O3 C25 O4 3.5(7) . . . . ?
C2 O3 C25 C26A 124.5(7) . . . . ?
C2 O3 C25 C30B -131.0(12) . . . . ?
C2 O3 C25 C30A -106.4(7) . . . . ?
C2 O3 C25 C26B 119.1(9) . . . . ?
C56 C51 C52 C53 0.8(12) . . . . ?
P1 C51 C52 C53 -176.2(7) . . . . ?
C33 C32 C31 C40 -1.5(10) . . . . ?
C33 C32 C31 C4 179.5(6) . . . . ?
C35 C40 C31 C32 -1.1(10) . . . . ?
C39 C40 C31 C32 -179.5(6) . . . . ?
C35 C40 C31 C4 177.8(6) . . . . ?
C39 C40 C31 C4 -0.6(10) . . . . ?
O2 C4 C31 C32 -11.6(8) . . . . ?
C26 C4 C31 C32 -132.5(6) . . . . ?
C3 C4 C31 C32 98.9(7) . . . . ?
O2 C4 C31 C40 169.4(6) . . . . ?
C26 C4 C31 C40 48.6(8) . . . . ?
C3 C4 C31 C40 -80.0(8) . . . . ?
C24 C23 C22 C21 -0.8(13) . . . . ?
C41 C30 C29 C28 178.0(7) . . . . ?
C45 C30 C29 C28 -0.8(10) . . . . ?
C23 C22 C21 C20 -1.7(14) . . . . ?
C22 C21 C20 C19 1.9(13) . . . . ?
C18 C19 C20 C21 179.8(8) . . . . ?
C24 C19 C20 C21 0.3(12) . . . . ?
C53 C54 C55 C56 0.0(17) . . . . ?
C51 C56 C55 C54 -0.7(14) . . . . ?
C24 C15 C16 C17 -1.5(9) . . . . ?
C1 C15 C16 C17 -179.9(6) . . . . ?
C18 C17 C16 C15 -0.1(11) . . . . ?
C30 C29 C28 C27 -1.6(11) . . . . ?
C26 C27 C28 C29 1.9(11) . . . . ?
C55 C54 C53 C52 1.2(18) . . . . ?
C51 C52 C53 C54 -1.6(16) . . . . ?
O4 C25 C30A C29A 176.8(8) . . . . ?
O3 C25 C30A C29A -70.3(9) . . . . ?
C26A C25 C30A C29A 61.8(11) . . . . ?
O4 C25 C26A C27A -171.4(7) . . . . ?
O3 C25 C26A C27A 69.5(10) . . . . ?
C30A C25 C26A C27A -62.0(11) . . . . ?
C29A C28A C27A C26A -54.1(12) . . . . ?
C25 C26A C27A C28A 57.4(11) . . . . ?
C25 C30A C29A C28A -59.5(11) . . . . ?
C27A C28A C29A C30A 56.8(11) . . . . ?
C26B C27B C28B C29B 55(3) . . . . ?
C27B C28B C29B C30B -54(3) . . . . ?
C28B C27B C26B C25 -63.2(19) . . . . ?
O4 C25 C26B C27B -77.8(15) . . . . ?
O3 C25 C26B C27B 175.7(13) . . . . ?
C30B C25 C26B C27B 80.3(18) . . . . ?
C28B C29B C30B C25 59(3) . . . . ?
O4 C25 C30B C29B 78(2) . . . . ?
O3 C25 C30B C29B -165.7(16) . . . . ?
C26B C25 C30B C29B -76(2) . . . . ?

_refine_diff_density_max         0.303
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.055

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

data_shelx_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2143599'
loop_
_audit_author_name
_audit_author_address
'Tamas Holczbauer'
;Research Centre for Natural Sciences
Hungary
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
2-adamantyl phenyl-H-phosphinate and 
((2R,3R)-1,4-dioxaspiro[4.5]decane-2,3-diyl)
bis(di(naphthalen-1-yl)methanol)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C50 H42 O4, C16 H21 O2 P, C7 H8
;
_chemical_formula_sum            'C73 H71 O6 P'
_chemical_formula_weight         1075.26
# start Validation Reply Form
_vrf_RINTA01_shelx               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Different crystals were measured, 
but all of them diffracted weakly.
;
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Different crystals were measured, 
but all of them diffracted weakly. We cut the weak reflection or the program
can not validate the unit cell.
;
_vrf_PLAT020_shelx               
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.203 Report
RESPONSE: Different crystals were measured, 
but all of them diffracted weakly.
;
_vrf_PLAT340_shelx               
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01049 Ang.
RESPONSE: Different crystals were measured, 
but all of them diffracted weakly. Disorder region is observed.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 15 Note
RESPONSE:
These low angle reflections are probably missing due to the beamstop.
;
# end Validation Reply Form
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                   10.2809(13)
_cell_length_b                   22.954(3)
_cell_length_c                   23.721(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5597.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    62643
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      25.29

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.106
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.988724
_exptl_absorpt_correction_T_max  0.998178
_exptl_absorpt_process_details   
;
T.Higashi, Numerical Absorption Correction, NUMABS, 2002
T.Higashi, Empirical Absorption Correction, 2001
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_radiation_detector       RX
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            114437
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_av_R_equivalents  0.2025
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.129
_diffrn_reflns_theta_max         23.532
_diffrn_reflns_theta_full        23.532
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8286
_reflns_number_gt                6257
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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       
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_cell_refinement       
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_data_reduction        
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_structure_solution    
;
  Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.
;

_computing_structure_refinement  
;
SHELXL-2018/3 (Sheldrick, 2018)
;

_computing_molecular_graphics    
;
Spek, A.L. (2003). J.Appl.Cryst. 36,7-13.

Olex2 1.3 (Dolomanov et al., 2009)
;

_computing_publication_material  
;
C. F. Macrae, J. Appl. Cryst., 41, 466-470, 2008

Olex2 1.3 (Dolomanov et al., 2009)
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+1.2195P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1902 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(8)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         8286
_refine_ls_number_parameters     688
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0743
_refine_ls_wR_factor_ref         0.1461
_refine_ls_wR_factor_gt          0.1356
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.3642(2) 0.37447(8) 0.31987(7) 0.0475(6) Uani 1 1 d . . . . .
O1 O 0.6181(4) 0.68090(17) 0.73054(17) 0.0346(11) Uani 1 1 d . . . . .
H1 H 0.553253 0.658777 0.728169 0.052 Uiso 1 1 calc R U . . .
O2 O 0.4183(4) 0.61036(19) 0.71269(17) 0.0366(12) Uani 1 1 d . . . . .
H2 H 0.360179 0.605045 0.737034 0.055 Uiso 1 1 calc R U . . .
O6 O 0.3866(5) 0.3429(2) 0.37799(16) 0.0507(14) Uani 1 1 d . . . . .
O4 O 0.3108(4) 0.71433(18) 0.60610(17) 0.0393(12) Uani 1 1 d . . . . .
O3 O 0.4851(4) 0.77274(17) 0.61927(16) 0.0351(11) Uani 1 1 d . . . . .
O5 O 0.2284(6) 0.3863(2) 0.30463(19) 0.0656(17) Uani 1 1 d . . . . .
C65A C 0.4010(16) 0.3413(8) 0.5681(6) 0.057(4) Uiso 0.57 1 d . . P A 1
H65A H 0.389298 0.304794 0.589768 0.069 Uiso 0.57 1 calc R U P A 1
H65B H 0.439538 0.370753 0.593633 0.069 Uiso 0.57 1 calc R U P A 1
C60A C 0.4968(16) 0.3299(7) 0.5168(6) 0.060(4) Uiso 0.57 1 d . . P A 1
H60A H 0.585350 0.318593 0.530495 0.072 Uiso 0.57 1 calc R U P A 1
C59A C 0.5033(16) 0.3835(7) 0.4794(7) 0.067(4) Uiso 0.57 1 d . . P A 1
H59A H 0.544136 0.415780 0.500625 0.081 Uiso 0.57 1 calc R U P A 1
H59B H 0.558963 0.374914 0.446340 0.081 Uiso 0.57 1 calc R U P A 1
C20 C 1.0394(7) 0.7927(3) 0.7670(3) 0.0372(18) Uani 1 1 d . . . . .
H20 H 1.123937 0.806405 0.757889 0.045 Uiso 1 1 calc R U . . .
C24 C 0.8184(7) 0.7667(3) 0.7361(2) 0.0323(17) Uani 1 1 d . . . . .
C49 C 0.2739(7) 0.5023(3) 0.6697(3) 0.0388(18) Uani 1 1 d . . . . .
H49 H 0.364121 0.511240 0.669082 0.047 Uiso 1 1 calc R U . . .
C31 C 0.4419(7) 0.5958(3) 0.6134(3) 0.0328(17) Uani 1 1 d . . . . .
C15 C 0.7270(7) 0.7593(2) 0.6912(2) 0.0315(17) Uani 1 1 d . . . . .
C3 C 0.3770(7) 0.6939(3) 0.6559(2) 0.0319(16) Uani 1 1 d . . . . .
H3 H 0.334462 0.711984 0.689542 0.038 Uiso 1 1 calc R U . . .
C41 C 0.2154(7) 0.6084(3) 0.6628(2) 0.0317(16) Uani 1 1 d . . . . .
C42 C 0.1185(7) 0.6500(3) 0.6653(2) 0.0368(17) Uani 1 1 d . . . . .
H42 H 0.141549 0.689985 0.663281 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7908(7) 0.7549(3) 0.7941(3) 0.0347(17) Uani 1 1 d . . . . .
H23 H 0.706045 0.742501 0.804647 0.042 Uiso 1 1 calc R U . . .
C21 C 1.0107(7) 0.7793(3) 0.8212(3) 0.0392(18) Uani 1 1 d . . . . .
H21 H 1.075149 0.782127 0.849803 0.047 Uiso 1 1 calc R U . . .
C40 C 0.4000(8) 0.5885(3) 0.5566(3) 0.0373(18) Uani 1 1 d . . . . .
C35 C 0.4850(7) 0.5631(3) 0.5163(2) 0.0314(16) Uani 1 1 d . . . . .
C17 C 0.8914(8) 0.7924(3) 0.6255(3) 0.0417(18) Uani 1 1 d . . . . .
H17 H 0.914263 0.801515 0.587676 0.050 Uiso 1 1 calc R U . . .
C22 C 0.8834(7) 0.7610(3) 0.8344(3) 0.0354(17) Uani 1 1 d . . . . .
H22 H 0.861844 0.752740 0.872522 0.042 Uiso 1 1 calc R U . . .
C19 C 0.9455(7) 0.7865(3) 0.7238(3) 0.0309(16) Uani 1 1 d . . . . .
C13 C 0.5611(7) 0.8709(3) 0.6969(3) 0.0400(18) Uani 1 1 d . . . . .
H13 H 0.610119 0.851962 0.668284 0.048 Uiso 1 1 calc R U . . .
C36 C 0.4476(8) 0.5558(3) 0.4600(3) 0.047(2) Uani 1 1 d . . . . .
H36 H 0.507245 0.539313 0.433840 0.057 Uiso 1 1 calc R U . . .
C32 C 0.5641(7) 0.5764(3) 0.6263(3) 0.0369(17) Uani 1 1 d . . . . .
H32 H 0.593632 0.581575 0.663935 0.044 Uiso 1 1 calc R U . . .
C2 C 0.5134(7) 0.7199(3) 0.6499(2) 0.0316(16) Uani 1 1 d . . . . .
H2A H 0.567423 0.693662 0.625649 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5519(8) 0.9306(3) 0.6959(3) 0.051(2) Uani 1 1 d . . . . .
H12 H 0.594250 0.952104 0.667062 0.061 Uiso 1 1 calc R U . . .
C1 C 0.5898(7) 0.7351(3) 0.7033(2) 0.0320(17) Uani 1 1 d . . . . .
C14 C 0.5001(7) 0.8367(3) 0.7390(3) 0.0361(17) Uani 1 1 d . . . . .
C6 C 0.4422(7) 0.7472(3) 0.7859(3) 0.0406(18) Uani 1 1 d . . . . .
H6 H 0.447396 0.706000 0.789016 0.049 Uiso 1 1 calc R U . . .
C25 C 0.3802(7) 0.7618(3) 0.5819(2) 0.0343(16) Uani 1 1 d . . . . .
C51 C 0.4606(7) 0.4385(3) 0.3195(3) 0.0369(17) Uani 1 1 d . . . . .
C43 C -0.0139(7) 0.6346(3) 0.6708(3) 0.0449(19) Uani 1 1 d . . . . .
H43 H -0.078729 0.664005 0.672860 0.054 Uiso 1 1 calc R U . . .
C45 C 0.0468(7) 0.5329(3) 0.6701(3) 0.0390(18) Uani 1 1 d . . . . .
C8 C 0.3588(7) 0.8378(4) 0.8226(3) 0.052(2) Uani 1 1 d . . . . .
H8 H 0.309121 0.858794 0.849527 0.062 Uiso 1 1 calc R U . . .
C18 C 0.9801(7) 0.7998(3) 0.6668(3) 0.0378(18) Uani 1 1 d . . . . .
H18 H 1.064738 0.813784 0.658191 0.045 Uiso 1 1 calc R U . . .
C38 C 0.2408(8) 0.5963(3) 0.4813(3) 0.045(2) Uani 1 1 d . . . . .
H38 H 0.156313 0.606417 0.468407 0.054 Uiso 1 1 calc R U . . .
C50 C 0.1803(7) 0.5479(3) 0.6669(2) 0.0321(17) Uani 1 1 d . . . . .
C16 C 0.7687(8) 0.7717(3) 0.6370(3) 0.0377(18) Uani 1 1 d . . . . .
H16 H 0.710139 0.765775 0.606592 0.045 Uiso 1 1 calc R U . . .
C33 C 0.6480(7) 0.5499(3) 0.5884(3) 0.0427(18) Uani 1 1 d . . . . .
H33 H 0.730668 0.536267 0.600586 0.051 Uiso 1 1 calc R U . . .
C9 C 0.4251(7) 0.8679(3) 0.7798(3) 0.0441(19) Uani 1 1 d . . . . .
C7 C 0.3651(7) 0.7792(3) 0.8256(3) 0.0481(19) Uani 1 1 d . . . . .
H7 H 0.318368 0.759092 0.854127 0.058 Uiso 1 1 calc R U . . .
C5 C 0.5089(7) 0.7749(3) 0.7434(2) 0.0352(17) Uani 1 1 d . . . . .
C28 C 0.4058(8) 0.8482(3) 0.4918(3) 0.050(2) Uani 1 1 d . . . . .
H28A H 0.327739 0.839522 0.468828 0.060 Uiso 1 1 calc R U . . .
H28B H 0.452962 0.880751 0.473678 0.060 Uiso 1 1 calc R U . . .
C61A C 0.4417(19) 0.2859(8) 0.4860(8) 0.047(6) Uiso 0.57 1 d . . P A 1
H61A H 0.436896 0.250619 0.509944 0.057 Uiso 0.57 1 calc R U P A 1
H61B H 0.499659 0.276832 0.453846 0.057 Uiso 0.57 1 calc R U P A 1
C10 C 0.4183(8) 0.9294(4) 0.7771(4) 0.056(2) Uani 1 1 d . . . . .
H10 H 0.368038 0.949674 0.804430 0.067 Uiso 1 1 calc R U . . .
C46 C 0.0103(8) 0.4738(3) 0.6731(3) 0.046(2) Uani 1 1 d . . . . .
H46 H -0.079338 0.463728 0.674036 0.055 Uiso 1 1 calc R U . . .
C30 C 0.4252(7) 0.7447(3) 0.5237(2) 0.0390(18) Uani 1 1 d . . . . .
H30A H 0.349342 0.731976 0.501213 0.047 Uiso 1 1 calc R U . . .
H30B H 0.486014 0.711415 0.526725 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3582(7) 0.6270(3) 0.6593(2) 0.0327(16) Uani 1 1 d . . . . .
C37 C 0.3301(8) 0.5715(3) 0.4427(3) 0.050(2) Uani 1 1 d . . . . .
H37 H 0.305803 0.566174 0.404372 0.060 Uiso 1 1 calc R U . . .
C34 C 0.6110(8) 0.5434(3) 0.5338(3) 0.0445(19) Uani 1 1 d . . . . .
H34 H 0.668357 0.525963 0.507374 0.053 Uiso 1 1 calc R U . . .
C11 C 0.4803(9) 0.9599(4) 0.7374(4) 0.060(2) Uani 1 1 d . . . . .
H11 H 0.475898 1.001271 0.737218 0.073 Uiso 1 1 calc R U . . .
C44 C -0.0482(7) 0.5774(3) 0.6731(3) 0.0424(18) Uani 1 1 d . . . . .
H44 H -0.137365 0.567136 0.676699 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2964(7) 0.8156(3) 0.5811(3) 0.0420(18) Uani 1 1 d . . . . .
H26A H 0.276308 0.827315 0.620334 0.050 Uiso 1 1 calc R U . . .
H26B H 0.213292 0.806650 0.561920 0.050 Uiso 1 1 calc R U . . .
C52 C 0.4065(8) 0.4919(3) 0.3106(3) 0.046(2) Uani 1 1 d . . . . .
H52 H 0.315472 0.495085 0.304378 0.055 Uiso 1 1 calc R U . . .
C29 C 0.4928(8) 0.7949(3) 0.4936(3) 0.049(2) Uani 1 1 d . . . . .
H29A H 0.574689 0.804580 0.513460 0.059 Uiso 1 1 calc R U . . .
H29B H 0.515049 0.782942 0.454655 0.059 Uiso 1 1 calc R U . . .
C27 C 0.3640(8) 0.8662(3) 0.5507(3) 0.049(2) Uani 1 1 d . . . . .
H27A H 0.303718 0.899742 0.548146 0.058 Uiso 1 1 calc R U . . .
H27B H 0.441204 0.878606 0.572539 0.058 Uiso 1 1 calc R U . . .
C47 C 0.1021(9) 0.4309(3) 0.6746(3) 0.052(2) Uani 1 1 d . . . . .
H47 H 0.076552 0.391192 0.676496 0.063 Uiso 1 1 calc R U . . .
C39 C 0.2723(7) 0.6060(3) 0.5366(3) 0.0384(18) Uani 1 1 d . . . . .
H39 H 0.211768 0.623937 0.561378 0.046 Uiso 1 1 calc R U . . .
C48 C 0.2337(9) 0.4457(3) 0.6734(3) 0.050(2) Uani 1 1 d . . . . .
H48 H 0.297062 0.415628 0.675146 0.060 Uiso 1 1 calc R U . . .
C54 C 0.6126(13) 0.5366(5) 0.3185(4) 0.089(3) Uani 1 1 d . . . . .
H54 H 0.665088 0.570695 0.317570 0.107 Uiso 1 1 calc R U . . .
C53 C 0.4826(13) 0.5415(4) 0.3107(3) 0.069(3) Uani 1 1 d . . . . .
H53 H 0.444064 0.578650 0.305220 0.083 Uiso 1 1 calc R U . . .
C56 C 0.5940(9) 0.4349(4) 0.3282(4) 0.073(3) Uani 1 1 d . . . . .
H56 H 0.633240 0.398016 0.334744 0.088 Uiso 1 1 calc R U . . .
C63A C 0.2811(18) 0.4166(7) 0.5132(6) 0.045(5) Uiso 0.57 1 d . . P A 1
H63A H 0.316596 0.449298 0.535657 0.054 Uiso 0.57 1 calc R U P A 1
H63B H 0.193357 0.427442 0.499584 0.054 Uiso 0.57 1 calc R U P A 1
C55 C 0.6694(11) 0.4842(6) 0.3275(4) 0.101(4) Uani 1 1 d . . . . .
H55 H 0.760682 0.481540 0.333334 0.121 Uiso 1 1 calc R U . . .
C73A C 0.8821(15) 0.3461(6) 0.3911(5) 0.063(4) Uiso 0.625 1 d D . P B 1
H73A H 0.945025 0.314564 0.396843 0.095 Uiso 0.625 1 calc R U P B 1
H73B H 0.892906 0.362245 0.353112 0.095 Uiso 0.625 1 calc R U P B 1
H73C H 0.793670 0.330761 0.395225 0.095 Uiso 0.625 1 calc R U P B 1
C57A C 0.3126(16) 0.3563(6) 0.4269(5) 0.048(4) Uiso 0.57 1 d . . P A 1
H57A H 0.224251 0.370081 0.415482 0.058 Uiso 0.57 1 calc R U P A 1
C68A C 0.8625(10) 0.3830(4) 0.4885(3) 0.071(5) Uiso 0.625 1 d G . P B 1
H68A H 0.818422 0.347903 0.497748 0.086 Uiso 0.625 1 calc R U P B 1
C69A C 0.8848(11) 0.4247(4) 0.5299(3) 0.076(4) Uiso 0.625 1 d G . P B 1
H69A H 0.856093 0.418117 0.567379 0.091 Uiso 0.625 1 calc R U P B 1
C70A C 0.9493(10) 0.4761(4) 0.5163(3) 0.057(3) Uiso 0.625 1 d G . P B 1
H70A H 0.964596 0.504581 0.544590 0.069 Uiso 0.625 1 calc R U P B 1
C71A C 0.9914(10) 0.4857(3) 0.4614(4) 0.075(4) Uiso 0.625 1 d G . P B 1
H71A H 1.035429 0.520833 0.452171 0.090 Uiso 0.625 1 calc R U P B 1
C72A C 0.9690(10) 0.4440(4) 0.4201(3) 0.055(4) Uiso 0.625 1 d G . P B 1
H72A H 0.997759 0.450620 0.382540 0.066 Uiso 0.625 1 calc R U P B 1
C67A C 0.9045(10) 0.3927(4) 0.4336(3) 0.054(3) Uiso 0.625 1 d DG . P B 1
C62A C 0.2995(15) 0.2993(6) 0.4620(5) 0.050(4) Uiso 0.57 1 d . . P A 1
H62A H 0.264096 0.266259 0.439164 0.060 Uiso 0.57 1 calc R U P A 1
C58A C 0.3771(17) 0.4016(7) 0.4601(6) 0.061(4) Uiso 0.57 1 d . . P A 1
H58A H 0.387022 0.437249 0.436316 0.073 Uiso 0.57 1 calc R U P A 1
C66A C 0.2084(16) 0.3165(7) 0.5108(7) 0.060(4) Uiso 0.57 1 d . . P A 1
H66A H 0.126555 0.332724 0.495453 0.072 Uiso 0.57 1 calc R U P A 1
H66B H 0.186680 0.281549 0.533399 0.072 Uiso 0.57 1 calc R U P A 1
C64A C 0.2750(14) 0.3618(6) 0.5482(5) 0.047(3) Uiso 0.57 1 d . . P A 1
H64A H 0.218222 0.369325 0.581694 0.057 Uiso 0.57 1 calc R U P A 1
C63B C 0.2155(19) 0.3317(7) 0.4776(8) 0.048(5) Uiso 0.43 1 d . . P A 2
H63C H 0.201980 0.310109 0.441976 0.057 Uiso 0.43 1 calc R U P A 2
H63D H 0.129012 0.338853 0.494592 0.057 Uiso 0.43 1 calc R U P A 2
C62B C 0.276(2) 0.3876(8) 0.4648(7) 0.052(5) Uiso 0.43 1 d D . P A 2
H62B H 0.216468 0.412244 0.441519 0.062 Uiso 0.43 1 calc R U P A 2
C57B C 0.403(2) 0.3762(8) 0.4333(7) 0.048(5) Uiso 0.43 1 d . . P A 2
H57B H 0.445507 0.414323 0.425181 0.057 Uiso 0.43 1 calc R U P A 2
C64B C 0.2943(18) 0.2943(7) 0.5173(6) 0.041(4) Uiso 0.43 1 d . . P A 2
H64B H 0.243635 0.258650 0.527605 0.050 Uiso 0.43 1 calc R U P A 2
C66B C 0.411(3) 0.2773(10) 0.4805(11) 0.046(8) Uiso 0.43 1 d . . P A 2
H66C H 0.380473 0.260513 0.444292 0.055 Uiso 0.43 1 calc R U P A 2
H66D H 0.465277 0.248036 0.499968 0.055 Uiso 0.43 1 calc R U P A 2
C58B C 0.4956(17) 0.3387(7) 0.4690(6) 0.038(4) Uiso 0.43 1 d . . P A 2
H58B H 0.577157 0.330097 0.447645 0.046 Uiso 0.43 1 calc R U P A 2
C61B C 0.326(2) 0.4227(9) 0.5174(8) 0.057(8) Uiso 0.43 1 d D . P A 2
H61C H 0.378583 0.456320 0.504512 0.068 Uiso 0.43 1 calc R U P A 2
H61D H 0.250785 0.437958 0.538789 0.068 Uiso 0.43 1 calc R U P A 2
C59B C 0.5246(18) 0.3720(8) 0.5199(7) 0.048(4) Uiso 0.43 1 d . . P A 2
H59C H 0.567757 0.408864 0.508972 0.057 Uiso 0.43 1 calc R U P A 2
H59D H 0.586433 0.349528 0.543349 0.057 Uiso 0.43 1 calc R U P A 2
C65B C 0.335(2) 0.3265(7) 0.5707(7) 0.041(5) Uiso 0.43 1 d . . P A 2
H65C H 0.395568 0.301837 0.592917 0.049 Uiso 0.43 1 calc R U P A 2
H65D H 0.258025 0.334745 0.594210 0.049 Uiso 0.43 1 calc R U P A 2
C60B C 0.4056(16) 0.3860(7) 0.5547(6) 0.036(4) Uiso 0.43 1 d D . P A 2
H60B H 0.430548 0.407916 0.589450 0.043 Uiso 0.43 1 calc R U P A 2
H1A H 0.430(5) 0.334(2) 0.287(2) 0.031(16) Uiso 1 1 d . . . . .
C67B C 0.8732(19) 0.4022(9) 0.4802(6) 0.076(8) Uiso 0.375 1 d DG . P C 2
C72B C 0.943(2) 0.4538(8) 0.4751(6) 0.090(8) Uiso 0.375 1 d G . P C 2
H72B H 0.951819 0.478987 0.506684 0.108 Uiso 0.375 1 calc R U P C 2
C71B C 1.0001(18) 0.4685(7) 0.4240(7) 0.082(8) Uiso 0.375 1 d G . P C 2
H71B H 1.047849 0.503782 0.420526 0.099 Uiso 0.375 1 calc R U P C 2
C70B C 0.9873(17) 0.4317(8) 0.3778(5) 0.077(7) Uiso 0.375 1 d G . P C 2
H70B H 1.026288 0.441732 0.342818 0.093 Uiso 0.375 1 calc R U P C 2
C69B C 0.9175(19) 0.3801(7) 0.3828(6) 0.078(8) Uiso 0.375 1 d G . P C 2
H69B H 0.908697 0.354886 0.351267 0.094 Uiso 0.375 1 calc R U P C 2
C68B C 0.8604(19) 0.3653(7) 0.4340(7) 0.097(9) Uiso 0.375 1 d G . P C 2
H68B H 0.812666 0.330089 0.437424 0.116 Uiso 0.375 1 calc R U P C 2
C73B C 0.851(7) 0.400(3) 0.5444(8) 0.27(3) Uiso 0.375 1 d D . P C 2
H73D H 0.922166 0.419767 0.563730 0.405 Uiso 0.375 1 calc R U P C 2
H73E H 0.847619 0.359000 0.556657 0.405 Uiso 0.375 1 calc R U P C 2
H73F H 0.768281 0.418901 0.553601 0.405 Uiso 0.375 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O5 1.467(6) . ?
P1 O6 1.574(4) . ?
P1 C51 1.772(7) . ?
P1 H1A 1.40(5) . ?
O1 C1 1.431(7) . ?
O1 H1 0.8400 . ?
O2 C4 1.460(7) . ?
O2 H2 0.8400 . ?
O6 C57A 1.421(14) . ?
O6 C57B 1.526(19) . ?
O4 C25 1.424(7) . ?
O4 C3 1.441(7) . ?
O3 C25 1.417(8) . ?
O3 C2 1.444(7) . ?
C65A C64A 1.46(2) . ?
C65A C60A 1.59(2) . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C60A C61A 1.37(2) . ?
C60A C59A 1.52(2) . ?
C60A H60A 1.0000 . ?
C59A C58A 1.44(2) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C20 C21 1.354(9) . ?
C20 C19 1.416(9) . ?
C20 H20 0.9500 . ?
C24 C19 1.414(9) . ?
C24 C15 1.431(9) . ?
C24 C23 1.431(8) . ?
C49 C48 1.366(9) . ?
C49 C50 1.423(9) . ?
C49 H49 0.9500 . ?
C31 C32 1.366(9) . ?
C31 C40 1.426(9) . ?
C31 C4 1.562(9) . ?
C15 C16 1.383(8) . ?
C15 C1 1.544(9) . ?
C3 C2 1.531(9) . ?
C3 C4 1.550(8) . ?
C3 H3 1.0000 . ?
C41 C42 1.381(9) . ?
C41 C50 1.438(8) . ?
C41 C4 1.532(9) . ?
C42 C43 1.413(10) . ?
C42 H42 0.9500 . ?
C23 C22 1.355(9) . ?
C23 H23 0.9500 . ?
C21 C22 1.410(10) . ?
C21 H21 0.9500 . ?
C40 C35 1.420(9) . ?
C40 C39 1.453(10) . ?
C35 C36 1.400(9) . ?
C35 C34 1.434(9) . ?
C17 C18 1.350(9) . ?
C17 C16 1.375(10) . ?
C17 H17 0.9500 . ?
C22 H22 0.9500 . ?
C19 C18 1.429(9) . ?
C13 C12 1.373(9) . ?
C13 C14 1.418(9) . ?
C13 H13 0.9500 . ?
C36 C37 1.327(10) . ?
C36 H36 0.9500 . ?
C32 C33 1.387(9) . ?
C32 H32 0.9500 . ?
C2 C1 1.532(8) . ?
C2 H2A 1.0000 . ?
C12 C11 1.400(11) . ?
C12 H12 0.9500 . ?
C1 C5 1.559(9) . ?
C14 C5 1.424(9) . ?
C14 C9 1.432(9) . ?
C6 C5 1.376(9) . ?
C6 C7 1.434(9) . ?
C6 H6 0.9500 . ?
C25 C26 1.505(9) . ?
C25 C30 1.508(8) . ?
C51 C52 1.364(9) . ?
C51 C56 1.389(11) . ?
C43 C44 1.361(9) . ?
C43 H43 0.9500 . ?
C45 C46 1.408(9) . ?
C45 C44 1.415(10) . ?
C45 C50 1.417(9) . ?
C8 C7 1.348(10) . ?
C8 C9 1.404(10) . ?
C8 H8 0.9500 . ?
C18 H18 0.9500 . ?
C38 C39 1.370(9) . ?
C38 C37 1.415(10) . ?
C38 H38 0.9500 . ?
C16 H16 0.9500 . ?
C33 C34 1.358(9) . ?
C33 H33 0.9500 . ?
C9 C10 1.415(10) . ?
C7 H7 0.9500 . ?
C28 C29 1.516(10) . ?
C28 C27 1.518(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C61A C62A 1.60(2) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C10 C11 1.337(11) . ?
C10 H10 0.9500 . ?
C46 C47 1.365(10) . ?
C46 H46 0.9500 . ?
C30 C29 1.523(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C37 H37 0.9500 . ?
C34 H34 0.9500 . ?
C11 H11 0.9500 . ?
C44 H44 0.9500 . ?
C26 C27 1.535(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C52 C53 1.381(11) . ?
C52 H52 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C47 C48 1.396(11) . ?
C47 H47 0.9500 . ?
C39 H39 0.9500 . ?
C48 H48 0.9500 . ?
C54 C53 1.354(14) . ?
C54 C55 1.356(14) . ?
C54 H54 0.9500 . ?
C53 H53 0.9500 . ?
C56 C55 1.372(13) . ?
C56 H56 0.9500 . ?
C63A C64A 1.509(19) . ?
C63A C58A 1.64(2) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C55 H55 0.9500 . ?
C73A C67A 1.488(12) . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C57A C58A 1.46(2) . ?
C57A C62A 1.556(17) . ?
C57A H57A 1.0000 . ?
C68A C69A 1.3900 . ?
C68A C67A 1.3900 . ?
C68A H68A 0.9500 . ?
C69A C70A 1.3900 . ?
C69A H69A 0.9500 . ?
C70A C71A 1.3900 . ?
C70A H70A 0.9500 . ?
C71A C72A 1.3900 . ?
C71A H71A 0.9500 . ?
C72A C67A 1.3900 . ?
C72A H72A 0.9500 . ?
C62A C66A 1.54(2) . ?
C62A H62A 1.0000 . ?
C58A H58A 1.0000 . ?
C66A C64A 1.530(18) . ?
C66A H66A 0.9900 . ?
C66A H66B 0.9900 . ?
C64A H64A 1.0000 . ?
C63B C62B 1.46(2) . ?
C63B C64B 1.51(2) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C62B C57B 1.52(3) . ?
C62B C61B 1.57(2) . ?
C62B H62B 1.0000 . ?
C57B C58B 1.54(2) . ?
C57B H57B 1.0000 . ?
C64B C65B 1.53(2) . ?
C64B C66B 1.53(3) . ?
C64B H64B 1.0000 . ?
C66B C58B 1.68(3) . ?
C66B H66C 0.9900 . ?
C66B H66D 0.9900 . ?
C58B C59B 1.46(2) . ?
C58B H58B 1.0000 . ?
C61B C60B 1.47(2) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C59B C60B 1.51(2) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C65B C60B 1.59(2) . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C60B H60B 1.0000 . ?
C67B C72B 1.3900 . ?
C67B C68B 1.3900 . ?
C67B C73B 1.542(7) . ?
C72B C71B 1.3900 . ?
C72B H72B 0.9500 . ?
C71B C70B 1.3900 . ?
C71B H71B 0.9500 . ?
C70B C69B 1.3900 . ?
C70B H70B 0.9500 . ?
C69B C68B 1.3900 . ?
C69B H69B 0.9500 . ?
C68B H68B 0.9500 . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 P1 O6 116.1(3) . . ?
O5 P1 C51 112.2(3) . . ?
O6 P1 C51 107.7(3) . . ?
O5 P1 H1A 117(2) . . ?
O6 P1 H1A 97(2) . . ?
C51 P1 H1A 106(2) . . ?
C1 O1 H1 109.5 . . ?
C4 O2 H2 109.5 . . ?
C57A O6 P1 122.6(7) . . ?
C57B O6 P1 122.6(7) . . ?
C25 O4 C3 110.0(5) . . ?
C25 O3 C2 108.6(4) . . ?
C64A C65A C60A 110.9(12) . . ?
C64A C65A H65A 109.5 . . ?
C60A C65A H65A 109.5 . . ?
C64A C65A H65B 109.5 . . ?
C60A C65A H65B 109.5 . . ?
H65A C65A H65B 108.0 . . ?
C61A C60A C59A 107.6(14) . . ?
C61A C60A C65A 105.9(15) . . ?
C59A C60A C65A 110.0(13) . . ?
C61A C60A H60A 111.0 . . ?
C59A C60A H60A 111.0 . . ?
C65A C60A H60A 111.0 . . ?
C58A C59A C60A 112.4(14) . . ?
C58A C59A H59A 109.1 . . ?
C60A C59A H59A 109.1 . . ?
C58A C59A H59B 109.1 . . ?
C60A C59A H59B 109.1 . . ?
H59A C59A H59B 107.9 . . ?
C21 C20 C19 121.1(7) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C19 C24 C15 119.4(6) . . ?
C19 C24 C23 116.3(6) . . ?
C15 C24 C23 124.4(6) . . ?
C48 C49 C50 119.8(7) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C32 C31 C40 116.8(6) . . ?
C32 C31 C4 120.0(6) . . ?
C40 C31 C4 123.1(6) . . ?
C16 C15 C24 117.6(6) . . ?
C16 C15 C1 122.1(6) . . ?
C24 C15 C1 120.2(5) . . ?
O4 C3 C2 103.3(5) . . ?
O4 C3 C4 107.8(5) . . ?
C2 C3 C4 120.3(5) . . ?
O4 C3 H3 108.3 . . ?
C2 C3 H3 108.3 . . ?
C4 C3 H3 108.3 . . ?
C42 C41 C50 118.9(6) . . ?
C42 C41 C4 120.0(6) . . ?
C50 C41 C4 121.0(6) . . ?
C41 C42 C43 121.8(6) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C22 C23 C24 121.3(7) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C20 C21 C22 118.7(6) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C35 C40 C31 119.9(7) . . ?
C35 C40 C39 116.7(6) . . ?
C31 C40 C39 123.4(6) . . ?
C36 C35 C40 121.5(7) . . ?
C36 C35 C34 119.1(7) . . ?
C40 C35 C34 119.3(6) . . ?
C18 C17 C16 121.2(6) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C23 C22 C21 121.8(6) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C24 C19 C20 120.8(6) . . ?
C24 C19 C18 119.6(6) . . ?
C20 C19 C18 119.6(6) . . ?
C12 C13 C14 122.3(7) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C37 C36 C35 120.8(7) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C31 C32 C33 124.7(6) . . ?
C31 C32 H32 117.6 . . ?
C33 C32 H32 117.6 . . ?
O3 C2 C3 100.9(5) . . ?
O3 C2 C1 109.1(5) . . ?
C3 C2 C1 118.8(5) . . ?
O3 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C13 C12 C11 120.3(8) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
O1 C1 C2 106.2(5) . . ?
O1 C1 C15 102.2(5) . . ?
C2 C1 C15 113.3(5) . . ?
O1 C1 C5 110.1(5) . . ?
C2 C1 C5 111.4(5) . . ?
C15 C1 C5 112.9(5) . . ?
C13 C14 C5 125.2(6) . . ?
C13 C14 C9 116.0(6) . . ?
C5 C14 C9 118.9(6) . . ?
C5 C6 C7 121.3(7) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
O3 C25 O4 105.4(5) . . ?
O3 C25 C26 107.4(5) . . ?
O4 C25 C26 110.2(6) . . ?
O3 C25 C30 112.6(6) . . ?
O4 C25 C30 108.8(5) . . ?
C26 C25 C30 112.2(5) . . ?
C52 C51 C56 118.6(7) . . ?
C52 C51 P1 121.2(6) . . ?
C56 C51 P1 120.2(6) . . ?
C44 C43 C42 119.6(7) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C46 C45 C44 120.5(7) . . ?
C46 C45 C50 119.7(7) . . ?
C44 C45 C50 119.7(6) . . ?
C7 C8 C9 120.4(7) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C17 C18 C19 119.5(6) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C39 C38 C37 122.2(7) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C45 C50 C49 118.3(6) . . ?
C45 C50 C41 118.8(6) . . ?
C49 C50 C41 122.9(6) . . ?
C17 C16 C15 122.7(7) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C34 C33 C32 119.4(7) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C8 C9 C10 120.0(7) . . ?
C8 C9 C14 120.3(7) . . ?
C10 C9 C14 119.7(7) . . ?
C8 C7 C6 120.2(7) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C6 C5 C14 118.9(6) . . ?
C6 C5 C1 116.2(6) . . ?
C14 C5 C1 125.0(6) . . ?
C29 C28 C27 111.2(6) . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C60A C61A C62A 115.3(15) . . ?
C60A C61A H61A 108.5 . . ?
C62A C61A H61A 108.5 . . ?
C60A C61A H61B 108.5 . . ?
C62A C61A H61B 108.5 . . ?
H61A C61A H61B 107.5 . . ?
C11 C10 C9 122.1(8) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C47 C46 C45 120.7(7) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C25 C30 C29 111.9(5) . . ?
C25 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C25 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
O2 C4 C41 106.6(5) . . ?
O2 C4 C3 104.6(5) . . ?
C41 C4 C3 113.5(6) . . ?
O2 C4 C31 104.5(5) . . ?
C41 C4 C31 115.9(5) . . ?
C3 C4 C31 110.5(5) . . ?
C36 C37 C38 120.0(7) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C34 C35 119.7(7) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C10 C11 C12 119.6(7) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C43 C44 C45 121.0(7) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C25 C26 C27 111.6(6) . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C51 C52 C53 120.6(8) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C28 C29 C30 110.7(6) . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C28 C27 C26 110.8(6) . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C46 C47 C48 119.7(7) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C38 C39 C40 118.8(7) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C49 C48 C47 121.7(8) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C53 C54 C55 121.3(10) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C54 C53 C52 119.5(9) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C55 C56 C51 120.5(9) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
C64A C63A C58A 105.9(12) . . ?
C64A C63A H63A 110.6 . . ?
C58A C63A H63A 110.6 . . ?
C64A C63A H63B 110.6 . . ?
C58A C63A H63B 110.6 . . ?
H63A C63A H63B 108.7 . . ?
C54 C55 C56 119.4(10) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C67A C73A H73A 109.5 . . ?
C67A C73A H73B 109.5 . . ?
H73A C73A H73B 109.5 . . ?
C67A C73A H73C 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
O6 C57A C58A 110.6(13) . . ?
O6 C57A C62A 107.6(10) . . ?
C58A C57A C62A 110.4(11) . . ?
O6 C57A H57A 109.4 . . ?
C58A C57A H57A 109.4 . . ?
C62A C57A H57A 109.4 . . ?
C69A C68A C67A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C70A C69A C68A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C69A C70A C71A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C71A C70A H70A 120.0 . . ?
C70A C71A C72A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C67A C72A C71A 120.0 . . ?
C67A C72A H72A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C72A C67A C68A 120.0 . . ?
C72A C67A C73A 121.8(8) . . ?
C68A C67A C73A 118.2(8) . . ?
C66A C62A C57A 103.8(12) . . ?
C66A C62A C61A 109.7(12) . . ?
C57A C62A C61A 105.8(12) . . ?
C66A C62A H62A 112.3 . . ?
C57A C62A H62A 112.3 . . ?
C61A C62A H62A 112.3 . . ?
C59A C58A C57A 112.0(14) . . ?
C59A C58A C63A 111.2(13) . . ?
C57A C58A C63A 106.9(14) . . ?
C59A C58A H58A 108.9 . . ?
C57A C58A H58A 108.9 . . ?
C63A C58A H58A 108.9 . . ?
C64A C66A C62A 109.8(12) . . ?
C64A C66A H66A 109.7 . . ?
C62A C66A H66A 109.7 . . ?
C64A C66A H66B 109.7 . . ?
C62A C66A H66B 109.7 . . ?
H66A C66A H66B 108.2 . . ?
C65A C64A C63A 114.2(13) . . ?
C65A C64A C66A 111.5(13) . . ?
C63A C64A C66A 105.4(12) . . ?
C65A C64A H64A 108.5 . . ?
C63A C64A H64A 108.5 . . ?
C66A C64A H64A 108.5 . . ?
C62B C63B C64B 113.7(16) . . ?
C62B C63B H63C 108.8 . . ?
C64B C63B H63C 108.8 . . ?
C62B C63B H63D 108.8 . . ?
C64B C63B H63D 108.8 . . ?
H63C C63B H63D 107.7 . . ?
C63B C62B C57B 108.3(16) . . ?
C63B C62B C61B 115.1(16) . . ?
C57B C62B C61B 101.5(17) . . ?
C63B C62B H62B 110.5 . . ?
C57B C62B H62B 110.5 . . ?
C61B C62B H62B 110.5 . . ?
C62B C57B O6 114.6(15) . . ?
C62B C57B C58B 110.9(14) . . ?
O6 C57B C58B 105.1(13) . . ?
C62B C57B H57B 108.7 . . ?
O6 C57B H57B 108.7 . . ?
C58B C57B H57B 108.7 . . ?
C63B C64B C65B 112.9(14) . . ?
C63B C64B C66B 102.0(15) . . ?
C65B C64B C66B 112.4(17) . . ?
C63B C64B H64B 109.8 . . ?
C65B C64B H64B 109.8 . . ?
C66B C64B H64B 109.8 . . ?
C64B C66B C58B 106.5(16) . . ?
C64B C66B H66C 110.4 . . ?
C58B C66B H66C 110.4 . . ?
C64B C66B H66D 110.4 . . ?
C58B C66B H66D 110.4 . . ?
H66C C66B H66D 108.6 . . ?
C59B C58B C57B 106.9(15) . . ?
C59B C58B C66B 114.4(16) . . ?
C57B C58B C66B 103.5(15) . . ?
C59B C58B H58B 110.6 . . ?
C57B C58B H58B 110.6 . . ?
C66B C58B H58B 110.6 . . ?
C60B C61B C62B 111.5(16) . . ?
C60B C61B H61C 109.3 . . ?
C62B C61B H61C 109.3 . . ?
C60B C61B H61D 109.3 . . ?
C62B C61B H61D 109.3 . . ?
H61C C61B H61D 108.0 . . ?
C58B C59B C60B 113.4(15) . . ?
C58B C59B H59C 108.9 . . ?
C60B C59B H59C 108.9 . . ?
C58B C59B H59D 108.9 . . ?
C60B C59B H59D 108.9 . . ?
H59C C59B H59D 107.7 . . ?
C64B C65B C60B 110.1(13) . . ?
C64B C65B H65C 109.6 . . ?
C60B C65B H65C 109.6 . . ?
C64B C65B H65D 109.6 . . ?
C60B C65B H65D 109.6 . . ?
H65C C65B H65D 108.2 . . ?
C61B C60B C59B 104.1(15) . . ?
C61B C60B C65B 112.6(16) . . ?
C59B C60B C65B 108.4(14) . . ?
C61B C60B H60B 110.5 . . ?
C59B C60B H60B 110.5 . . ?
C65B C60B H60B 110.5 . . ?
C72B C67B C68B 120.0 . . ?
C72B C67B C73B 101(3) . . ?
C68B C67B C73B 138(3) . . ?
C67B C72B C71B 120.0 . . ?
C67B C72B H72B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
C72B C71B C70B 120.0 . . ?
C72B C71B H71B 120.0 . . ?
C70B C71B H71B 120.0 . . ?
C69B C70B C71B 120.0 . . ?
C69B C70B H70B 120.0 . . ?
C71B C70B H70B 120.0 . . ?
C68B C69B C70B 120.0 . . ?
C68B C69B H69B 120.0 . . ?
C70B C69B H69B 120.0 . . ?
C69B C68B C67B 120.0 . . ?
C69B C68B H68B 120.0 . . ?
C67B C68B H68B 120.0 . . ?
C67B C73B H73D 109.5 . . ?
C67B C73B H73E 109.5 . . ?
H73D C73B H73E 109.5 . . ?
C67B C73B H73F 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 P1 O6 C57A -39.5(9) . . . . ?
C51 P1 O6 C57A 87.2(8) . . . . ?
O5 P1 O6 C57B -88.9(10) . . . . ?
C51 P1 O6 C57B 37.9(10) . . . . ?
C64A C65A C60A C61A -63.5(18) . . . . ?
C64A C65A C60A C59A 52.5(19) . . . . ?
C61A C60A C59A C58A 59.6(19) . . . . ?
C65A C60A C59A C58A -55.3(19) . . . . ?
C19 C24 C15 C16 0.5(9) . . . . ?
C23 C24 C15 C16 -179.0(6) . . . . ?
C19 C24 C15 C1 177.2(5) . . . . ?
C23 C24 C15 C1 -2.2(9) . . . . ?
C25 O4 C3 C2 -17.2(6) . . . . ?
C25 O4 C3 C4 -145.6(5) . . . . ?
C50 C41 C42 C43 -1.1(9) . . . . ?
C4 C41 C42 C43 -177.5(5) . . . . ?
C19 C24 C23 C22 -1.7(9) . . . . ?
C15 C24 C23 C22 177.8(6) . . . . ?
C19 C20 C21 C22 -2.3(9) . . . . ?
C32 C31 C40 C35 -1.0(9) . . . . ?
C4 C31 C40 C35 175.8(6) . . . . ?
C32 C31 C40 C39 179.1(6) . . . . ?
C4 C31 C40 C39 -4.1(9) . . . . ?
C31 C40 C35 C36 -179.4(6) . . . . ?
C39 C40 C35 C36 0.5(9) . . . . ?
C31 C40 C35 C34 1.8(9) . . . . ?
C39 C40 C35 C34 -178.3(6) . . . . ?
C24 C23 C22 C21 0.1(10) . . . . ?
C20 C21 C22 C23 2.0(9) . . . . ?
C15 C24 C19 C20 -178.1(6) . . . . ?
C23 C24 C19 C20 1.4(9) . . . . ?
C15 C24 C19 C18 1.1(9) . . . . ?
C23 C24 C19 C18 -179.4(6) . . . . ?
C21 C20 C19 C24 0.6(9) . . . . ?
C21 C20 C19 C18 -178.6(6) . . . . ?
C40 C35 C36 C37 -1.2(11) . . . . ?
C34 C35 C36 C37 177.6(7) . . . . ?
C40 C31 C32 C33 -0.9(10) . . . . ?
C4 C31 C32 C33 -177.9(6) . . . . ?
C25 O3 C2 C3 -34.4(6) . . . . ?
C25 O3 C2 C1 -160.2(5) . . . . ?
O4 C3 C2 O3 30.5(5) . . . . ?
C4 C3 C2 O3 150.6(5) . . . . ?
O4 C3 C2 C1 149.6(5) . . . . ?
C4 C3 C2 C1 -90.3(7) . . . . ?
C14 C13 C12 C11 -0.1(11) . . . . ?
O3 C2 C1 O1 -178.2(5) . . . . ?
C3 C2 C1 O1 67.1(7) . . . . ?
O3 C2 C1 C15 -66.8(7) . . . . ?
C3 C2 C1 C15 178.5(5) . . . . ?
O3 C2 C1 C5 61.9(7) . . . . ?
C3 C2 C1 C5 -52.8(7) . . . . ?
C16 C15 C1 O1 120.7(6) . . . . ?
C24 C15 C1 O1 -56.0(7) . . . . ?
C16 C15 C1 C2 6.8(8) . . . . ?
C24 C15 C1 C2 -169.8(5) . . . . ?
C16 C15 C1 C5 -121.1(6) . . . . ?
C24 C15 C1 C5 62.3(7) . . . . ?
C12 C13 C14 C5 -178.0(7) . . . . ?
C12 C13 C14 C9 1.6(10) . . . . ?
C2 O3 C25 O4 24.8(6) . . . . ?
C2 O3 C25 C26 142.3(5) . . . . ?
C2 O3 C25 C30 -93.7(6) . . . . ?
C3 O4 C25 O3 -3.5(6) . . . . ?
C3 O4 C25 C26 -119.1(6) . . . . ?
C3 O4 C25 C30 117.5(6) . . . . ?
O5 P1 C51 C52 5.3(6) . . . . ?
O6 P1 C51 C52 -123.7(5) . . . . ?
O5 P1 C51 C56 -174.5(6) . . . . ?
O6 P1 C51 C56 56.5(7) . . . . ?
C41 C42 C43 C44 -0.8(10) . . . . ?
C16 C17 C18 C19 -0.5(10) . . . . ?
C24 C19 C18 C17 -1.1(9) . . . . ?
C20 C19 C18 C17 178.1(6) . . . . ?
C46 C45 C50 C49 -3.1(9) . . . . ?
C44 C45 C50 C49 173.7(6) . . . . ?
C46 C45 C50 C41 178.8(5) . . . . ?
C44 C45 C50 C41 -4.3(9) . . . . ?
C48 C49 C50 C45 2.3(9) . . . . ?
C48 C49 C50 C41 -179.8(6) . . . . ?
C42 C41 C50 C45 3.6(8) . . . . ?
C4 C41 C50 C45 179.9(5) . . . . ?
C42 C41 C50 C49 -174.3(6) . . . . ?
C4 C41 C50 C49 2.0(9) . . . . ?
C18 C17 C16 C15 2.2(11) . . . . ?
C24 C15 C16 C17 -2.1(10) . . . . ?
C1 C15 C16 C17 -178.8(6) . . . . ?
C31 C32 C33 C34 2.1(11) . . . . ?
C7 C8 C9 C10 -179.7(7) . . . . ?
C7 C8 C9 C14 0.0(11) . . . . ?
C13 C14 C9 C8 178.7(6) . . . . ?
C5 C14 C9 C8 -1.6(10) . . . . ?
C13 C14 C9 C10 -1.5(10) . . . . ?
C5 C14 C9 C10 178.2(6) . . . . ?
C9 C8 C7 C6 1.4(11) . . . . ?
C5 C6 C7 C8 -1.4(11) . . . . ?
C7 C6 C5 C14 -0.2(10) . . . . ?
C7 C6 C5 C1 179.6(6) . . . . ?
C13 C14 C5 C6 -178.7(6) . . . . ?
C9 C14 C5 C6 1.7(10) . . . . ?
C13 C14 C5 C1 1.5(10) . . . . ?
C9 C14 C5 C1 -178.2(6) . . . . ?
O1 C1 C5 C6 -21.7(8) . . . . ?
C2 C1 C5 C6 95.9(7) . . . . ?
C15 C1 C5 C6 -135.3(6) . . . . ?
O1 C1 C5 C14 158.1(6) . . . . ?
C2 C1 C5 C14 -84.3(7) . . . . ?
C15 C1 C5 C14 44.5(8) . . . . ?
C59A C60A C61A C62A -58.2(19) . . . . ?
C65A C60A C61A C62A 59.4(18) . . . . ?
C8 C9 C10 C11 179.7(7) . . . . ?
C14 C9 C10 C11 -0.1(11) . . . . ?
C44 C45 C46 C47 -174.9(6) . . . . ?
C50 C45 C46 C47 1.9(10) . . . . ?
O3 C25 C30 C29 -67.3(7) . . . . ?
O4 C25 C30 C29 176.2(6) . . . . ?
C26 C25 C30 C29 54.0(8) . . . . ?
C42 C41 C4 O2 111.7(6) . . . . ?
C50 C41 C4 O2 -64.6(7) . . . . ?
C42 C41 C4 C3 -3.0(8) . . . . ?
C50 C41 C4 C3 -179.3(5) . . . . ?
C42 C41 C4 C31 -132.5(6) . . . . ?
C50 C41 C4 C31 51.2(7) . . . . ?
O4 C3 C4 O2 -175.6(5) . . . . ?
C2 C3 C4 O2 66.5(6) . . . . ?
O4 C3 C4 C41 -59.8(6) . . . . ?
C2 C3 C4 C41 -177.6(5) . . . . ?
O4 C3 C4 C31 72.4(7) . . . . ?
C2 C3 C4 C31 -45.4(7) . . . . ?
C32 C31 C4 O2 -18.9(7) . . . . ?
C40 C31 C4 O2 164.4(6) . . . . ?
C32 C31 C4 C41 -135.9(6) . . . . ?
C40 C31 C4 C41 47.4(8) . . . . ?
C32 C31 C4 C3 93.1(7) . . . . ?
C40 C31 C4 C3 -83.6(7) . . . . ?
C35 C36 C37 C38 0.2(11) . . . . ?
C39 C38 C37 C36 1.5(12) . . . . ?
C32 C33 C34 C35 -1.2(10) . . . . ?
C36 C35 C34 C33 -179.5(6) . . . . ?
C40 C35 C34 C33 -0.7(9) . . . . ?
C9 C10 C11 C12 1.7(12) . . . . ?
C13 C12 C11 C10 -1.6(12) . . . . ?
C42 C43 C44 C45 0.1(10) . . . . ?
C46 C45 C44 C43 179.3(6) . . . . ?
C50 C45 C44 C43 2.5(10) . . . . ?
O3 C25 C26 C27 70.7(7) . . . . ?
O4 C25 C26 C27 -175.0(5) . . . . ?
C30 C25 C26 C27 -53.6(8) . . . . ?
C56 C51 C52 C53 -0.4(10) . . . . ?
P1 C51 C52 C53 179.8(5) . . . . ?
C27 C28 C29 C30 56.4(8) . . . . ?
C25 C30 C29 C28 -55.0(8) . . . . ?
C29 C28 C27 C26 -56.2(9) . . . . ?
C25 C26 C27 C28 54.6(8) . . . . ?
C45 C46 C47 C48 0.2(11) . . . . ?
C37 C38 C39 C40 -2.2(10) . . . . ?
C35 C40 C39 C38 1.2(9) . . . . ?
C31 C40 C39 C38 -178.9(6) . . . . ?
C50 C49 C48 C47 -0.2(10) . . . . ?
C46 C47 C48 C49 -1.1(11) . . . . ?
C55 C54 C53 C52 -1.5(15) . . . . ?
C51 C52 C53 C54 1.3(11) . . . . ?
C52 C51 C56 C55 -0.4(13) . . . . ?
P1 C51 C56 C55 179.4(7) . . . . ?
C53 C54 C55 C56 0.7(16) . . . . ?
C51 C56 C55 C54 0.3(15) . . . . ?
P1 O6 C57A C58A -91.6(12) . . . . ?
P1 O6 C57A C62A 147.8(8) . . . . ?
C67A C68A C69A C70A 0.0 . . . . ?
C68A C69A C70A C71A 0.0 . . . . ?
C69A C70A C71A C72A 0.0 . . . . ?
C70A C71A C72A C67A 0.0 . . . . ?
C71A C72A C67A C68A 0.0 . . . . ?
C71A C72A C67A C73A -178.1(10) . . . . ?
C69A C68A C67A C72A 0.0 . . . . ?
C69A C68A C67A C73A 178.2(10) . . . . ?
O6 C57A C62A C66A -175.0(11) . . . . ?
C58A C57A C62A C66A 64.3(16) . . . . ?
O6 C57A C62A C61A 69.5(14) . . . . ?
C58A C57A C62A C61A -51.3(17) . . . . ?
C60A C61A C62A C66A -55.5(19) . . . . ?
C60A C61A C62A C57A 56.0(18) . . . . ?
C60A C59A C58A C57A -60.4(18) . . . . ?
C60A C59A C58A C63A 59.1(18) . . . . ?
O6 C57A C58A C59A -61.3(15) . . . . ?
C62A C57A C58A C59A 57.6(18) . . . . ?
O6 C57A C58A C63A 176.7(10) . . . . ?
C62A C57A C58A C63A -64.4(16) . . . . ?
C64A C63A C58A C59A -57.9(17) . . . . ?
C64A C63A C58A C57A 64.6(16) . . . . ?
C57A C62A C66A C64A -65.3(15) . . . . ?
C61A C62A C66A C64A 47.4(17) . . . . ?
C60A C65A C64A C63A -57.6(17) . . . . ?
C60A C65A C64A C66A 61.8(18) . . . . ?
C58A C63A C64A C65A 57.8(16) . . . . ?
C58A C63A C64A C66A -64.9(16) . . . . ?
C62A C66A C64A C65A -54.9(17) . . . . ?
C62A C66A C64A C63A 69.6(16) . . . . ?
C64B C63B C62B C57B 64(2) . . . . ?
C64B C63B C62B C61B -48(2) . . . . ?
C63B C62B C57B O6 59.5(18) . . . . ?
C61B C62B C57B O6 -178.9(13) . . . . ?
C63B C62B C57B C58B -59(2) . . . . ?
C61B C62B C57B C58B 62.3(19) . . . . ?
P1 O6 C57B C62B 90.1(15) . . . . ?
P1 O6 C57B C58B -147.9(10) . . . . ?
C62B C63B C64B C65B 51(2) . . . . ?
C62B C63B C64B C66B -69.6(19) . . . . ?
C63B C64B C66B C58B 67.6(18) . . . . ?
C65B C64B C66B C58B -54(2) . . . . ?
C62B C57B C58B C59B -62(2) . . . . ?
O6 C57B C58B C59B 174.0(13) . . . . ?
C62B C57B C58B C66B 59.5(19) . . . . ?
O6 C57B C58B C66B -64.9(16) . . . . ?
C64B C66B C58B C59B 50(2) . . . . ?
C64B C66B C58B C57B -66.0(19) . . . . ?
C63B C62B C61B C60B 49(3) . . . . ?
C57B C62B C61B C60B -67(2) . . . . ?
C57B C58B C59B C60B 60(2) . . . . ?
C66B C58B C59B C60B -54(2) . . . . ?
C63B C64B C65B C60B -52(2) . . . . ?
C66B C64B C65B C60B 62(2) . . . . ?
C62B C61B C60B C59B 66(2) . . . . ?
C62B C61B C60B C65B -51(2) . . . . ?
C58B C59B C60B C61B -63(2) . . . . ?
C58B C59B C60B C65B 57.4(19) . . . . ?
C64B C65B C60B C61B 54(2) . . . . ?
C64B C65B C60B C59B -60.4(19) . . . . ?
C68B C67B C72B C71B 0.0 . . . . ?
C73B C67B C72B C71B 171(3) . . . . ?
C67B C72B C71B C70B 0.0 . . . . ?
C72B C71B C70B C69B 0.0 . . . . ?
C71B C70B C69B C68B 0.0 . . . . ?
C70B C69B C68B C67B 0.0 . . . . ?
C72B C67B C68B C69B 0.0 . . . . ?
C73B C67B C68B C69B -166(4) . . . . ?

_refine_diff_density_max         0.333
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_shelx_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 2143605'
loop_
_audit_author_name
_audit_author_address
'Tamas Holczbauer'
;Research Centre for Natural Sciences
Hungary
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
(1R,2S,5R)-2-isopropyl-5-methyl-c-hexyl phenyl-H-phosphinate and 
((2R,3R)-1,4-dioxaspiro[4.5]decane-2,3-diyl)
bis(di(naphthalen-1-yl)methanol)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C50 H42 O4, C16 H25 O2 P
;
_chemical_formula_sum            'C66 H67 O6 P'
_chemical_formula_weight         987.16
# start Validation Reply Form
_vrf_RINTA01_shelx               
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The very high angle data was weak. 
A full set of data was collected, however 
the very high angle data was poor and was omitted
;
_vrf_PLAT020_shelx               
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.319 Report
RESPONSE: see answer at RINTA01, above
;
_vrf_PLAT340_shelx               
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0121 Ang.
RESPONSE: Crystal was weakly diffracted. Disorder region is observed.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 15 Note
RESPONSE: 
These low angle reflections are probably missing due to the beamstop.
;
# end Validation Reply Form

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

_cell_length_a                   10.1392(9)
_cell_length_b                   21.9837(19)
_cell_length_c                   23.902(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5327.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    47728
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      27.42

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.106
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4445
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
T.Higashi, Numerical Absorption Correction, NUMABS, 2002
T.Higashi, Empirical Absorption Correction, 2001
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_radiation_detector       RX
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            114772
_diffrn_reflns_av_unetI/netI     0.1354
_diffrn_reflns_av_R_equivalents  0.3192
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.158
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9729
_reflns_number_gt                6069
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_cell_refinement       
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_data_reduction        
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_structure_solution    
;
  Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.
;

_computing_structure_refinement  
;
SHELXL-2018/3 (Sheldrick, 2018)
;

_computing_molecular_graphics    
;
Spek, A.L. (2003). J.Appl.Cryst. 36,7-13.

Olex2 1.3 (Dolomanov et al., 2009)
;

_computing_publication_material  
;
C. F. Macrae, J. Appl. Cryst., 41, 466-470, 2008

Olex2 1.3 (Dolomanov et al., 2009)
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0135P)²+3.9024P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1515 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(13)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         9729
_refine_ls_number_parameters     711
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1706
_refine_ls_R_factor_gt           0.1080
_refine_ls_wR_factor_ref         0.1464
_refine_ls_wR_factor_gt          0.1278
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.1966(2) 0.38506(10) 0.19285(10) 0.0463(6) Uani 1 1 d . . . . .
O1 O 0.6547(5) 0.3286(2) 0.2775(2) 0.0426(14) Uani 1 1 d . . . . .
H1 H 0.591379 0.352480 0.283047 0.064 Uiso 1 1 calc R U . . .
O2 O 0.4596(5) 0.4024(2) 0.3007(2) 0.0412(14) Uani 1 1 d . . . . .
H2 H 0.404051 0.401653 0.274684 0.062 Uiso 1 1 calc R U . . .
O3 O 0.5282(5) 0.2310(2) 0.3878(2) 0.0395(14) Uani 1 1 d . . . . .
O4 O 0.3530(5) 0.2921(2) 0.4020(2) 0.0479(15) Uani 1 1 d . . . . .
O6 O 0.2016(5) 0.3491(2) 0.1362(2) 0.0469(15) Uani 1 1 d . . . . .
O5 O 0.3220(6) 0.4143(2) 0.2093(2) 0.0523(16) Uani 1 1 d . . . . .
C50 C 0.4301(9) 0.4240(4) 0.4529(4) 0.047(2) Uani 1 1 d . . . . .
C1 C 0.6261(8) 0.2711(3) 0.3023(3) 0.041(2) Uani 1 1 d . . . . .
C22 C 0.9031(9) 0.2474(3) 0.1653(4) 0.046(2) Uani 1 1 d . . . . .
H22 H 0.876633 0.256839 0.128144 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5641(8) 0.0704(3) 0.3109(4) 0.044(2) Uani 1 1 d . . . . .
H12 H 0.605664 0.047338 0.339550 0.052 Uiso 1 1 calc R U . . .
C31 C 0.2511(7) 0.4005(3) 0.3470(3) 0.033(2) Uani 1 1 d . . . . .
C40 C 0.2123(8) 0.4628(3) 0.3430(3) 0.0366(19) Uani 1 1 d . . . . .
C8 C 0.3816(8) 0.1704(4) 0.1848(3) 0.042(2) Uani 1 1 d . . . . .
H8 H 0.329354 0.149503 0.157981 0.051 Uiso 1 1 calc R U . . .
C19 C 0.9787(8) 0.2169(3) 0.2731(4) 0.043(2) Uani 1 1 d . . . . .
C23 C 0.8148(9) 0.2536(3) 0.2079(3) 0.045(2) Uani 1 1 d . . . . .
H23 H 0.728712 0.268366 0.200061 0.054 Uiso 1 1 calc R U . . .
C21 C 1.0315(9) 0.2276(4) 0.1753(4) 0.051(2) Uani 1 1 d . . . . .
H21 H 1.093343 0.225064 0.145489 0.061 Uiso 1 1 calc R U . . .
C52 C 0.0865(9) 0.4975(4) 0.1989(3) 0.049(2) Uani 1 1 d . . . . .
H52 H 0.173782 0.511443 0.205524 0.059 Uiso 1 1 calc R U . . .
C25 C 0.4180(9) 0.2411(4) 0.4243(3) 0.047(2) Uani 1 1 d . . . . .
C39 C 0.3029(8) 0.5109(3) 0.3408(3) 0.041(2) Uani 1 1 d . . . . .
H39 H 0.394641 0.502411 0.343234 0.049 Uiso 1 1 calc R U . . .
C45 C 0.5131(9) 0.4529(4) 0.4929(4) 0.043(2) Uani 1 1 d . . . . .
C35 C 0.0766(8) 0.4768(4) 0.3386(3) 0.040(2) Uani 1 1 d . . . . .
C33 C 0.0220(8) 0.3716(4) 0.3377(3) 0.043(2) Uani 1 1 d . . . . .
H33 H -0.041556 0.340096 0.334120 0.051 Uiso 1 1 calc R U . . .
C18 C 1.0182(8) 0.2005(3) 0.3267(4) 0.046(2) Uani 1 1 d . . . . .
H18 H 1.104960 0.185372 0.332293 0.055 Uiso 1 1 calc R U . . .
C9 C 0.4431(8) 0.1377(4) 0.2285(3) 0.041(2) Uani 1 1 d . . . . .
C5 C 0.5387(8) 0.2324(3) 0.2626(3) 0.038(2) Uani 1 1 d . . . . .
C16 C 0.8091(8) 0.2282(3) 0.3628(4) 0.043(2) Uani 1 1 d . . . . .
H16 H 0.752552 0.231910 0.394315 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3987(8) 0.3831(3) 0.3514(3) 0.039(2) Uani 1 1 d . . . . .
C13 C 0.5827(8) 0.1316(3) 0.3093(4) 0.045(2) Uani 1 1 d . . . . .
H13 H 0.637568 0.150046 0.336697 0.054 Uiso 1 1 calc R U . . .
C17 C 0.9373(9) 0.2056(4) 0.3705(4) 0.049(2) Uani 1 1 d . . . . .
H17 H 0.966400 0.193990 0.406760 0.058 Uiso 1 1 calc R U . . .
C20 C 1.0665(9) 0.2123(4) 0.2274(4) 0.055(3) Uani 1 1 d . . . . .
H20 H 1.153412 0.197866 0.233882 0.066 Uiso 1 1 calc R U . . .
C14 C 0.5236(8) 0.1684(3) 0.2685(3) 0.038(2) Uani 1 1 d . . . . .
C51 C 0.0633(8) 0.4367(4) 0.1905(3) 0.042(2) Uani 1 1 d . . . . .
C15 C 0.7636(8) 0.2450(3) 0.3116(4) 0.039(2) Uani 1 1 d . . . . .
C11 C 0.4864(8) 0.0410(4) 0.2720(4) 0.050(2) Uani 1 1 d . . . . .
H11 H 0.475087 -0.001885 0.273676 0.059 Uiso 1 1 calc R U . . .
C49 C 0.3038(8) 0.4049(3) 0.4714(3) 0.044(2) Uani 1 1 d . . . . .
H49 H 0.245505 0.384340 0.446721 0.052 Uiso 1 1 calc R U . . .
C24 C 0.8487(8) 0.2383(3) 0.2639(4) 0.039(2) Uani 1 1 d . . . . .
C42 C 0.6036(8) 0.4360(4) 0.3860(4) 0.047(2) Uani 1 1 d . . . . .
H42 H 0.636308 0.429769 0.349180 0.056 Uiso 1 1 calc R U . . .
C7 C 0.3970(8) 0.2312(4) 0.1810(3) 0.044(2) Uani 1 1 d . . . . .
H7 H 0.355491 0.253237 0.151725 0.053 Uiso 1 1 calc R U . . .
C10 C 0.4268(8) 0.0736(4) 0.2318(4) 0.046(2) Uani 1 1 d . . . . .
H10 H 0.372945 0.053464 0.205072 0.056 Uiso 1 1 calc R U . . .
C6 C 0.4749(8) 0.2618(4) 0.2207(3) 0.044(2) Uani 1 1 d . . . . .
H6 H 0.483214 0.304706 0.218047 0.053 Uiso 1 1 calc R U . . .
C32 C 0.1547(8) 0.3572(4) 0.3445(3) 0.040(2) Uani 1 1 d . . . . .
H32 H 0.179103 0.315580 0.347604 0.049 Uiso 1 1 calc R U . . .
C3 C 0.4136(8) 0.3138(3) 0.3529(3) 0.038(2) Uani 1 1 d . . . . .
H3 H 0.368470 0.295782 0.319618 0.045 Uiso 1 1 calc R U . . .
C36 C 0.0377(9) 0.5389(4) 0.3351(4) 0.056(3) Uani 1 1 d . . . . .
H36 H -0.053331 0.549054 0.334311 0.067 Uiso 1 1 calc R U . . .
C44 C 0.6403(10) 0.4734(4) 0.4783(4) 0.057(3) Uani 1 1 d . . . . .
H44 H 0.694973 0.492630 0.505271 0.068 Uiso 1 1 calc R U . . .
C27 C 0.5269(9) 0.2006(4) 0.5100(3) 0.055(3) Uani 1 1 d . . . . .
H27A H 0.550071 0.210909 0.549111 0.066 Uiso 1 1 calc R U . . .
H27B H 0.609153 0.189904 0.489987 0.066 Uiso 1 1 calc R U . . .
C43 C 0.6842(10) 0.4650(4) 0.4241(4) 0.055(2) Uani 1 1 d . . . . .
H43 H 0.769005 0.479000 0.413261 0.066 Uiso 1 1 calc R U . . .
C53 C -0.0162(11) 0.5383(4) 0.1977(4) 0.064(3) Uani 1 1 d . . . . .
H53 H -0.000012 0.580468 0.202671 0.077 Uiso 1 1 calc R U . . .
C2 C 0.5550(7) 0.2860(3) 0.3582(3) 0.036(2) Uani 1 1 d . . . . .
H2A H 0.611684 0.313223 0.381583 0.043 Uiso 1 1 calc R U . . .
C37 C 0.1277(9) 0.5830(4) 0.3330(4) 0.055(3) Uani 1 1 d . . . . .
H37 H 0.100130 0.624216 0.330026 0.067 Uiso 1 1 calc R U . . .
C26 C 0.4639(9) 0.2546(4) 0.4825(3) 0.047(2) Uani 1 1 d . . . . .
H26A H 0.387699 0.268030 0.505219 0.057 Uiso 1 1 calc R U . . .
H26B H 0.528241 0.288447 0.481241 0.057 Uiso 1 1 calc R U . . .
C38 C 0.2618(9) 0.5695(4) 0.3351(4) 0.053(2) Uani 1 1 d . . . . .
H38 H 0.324896 0.601321 0.332564 0.063 Uiso 1 1 calc R U . . .
C41 C 0.4746(9) 0.4150(3) 0.3987(4) 0.048(2) Uani 1 1 d . . . . .
C54 C -0.1403(11) 0.5179(5) 0.1894(4) 0.076(3) Uani 1 1 d . . . . .
H54 H -0.211230 0.546068 0.187919 0.091 Uiso 1 1 calc R U . . .
C55 C -0.1650(10) 0.4572(5) 0.1830(4) 0.079(3) Uani 1 1 d . . . . .
H55 H -0.253093 0.443177 0.178716 0.094 Uiso 1 1 calc R U . . .
C46 C 0.4696(10) 0.4619(4) 0.5474(4) 0.061(3) Uani 1 1 d . . . . .
H46 H 0.527386 0.480318 0.573732 0.074 Uiso 1 1 calc R U . . .
C29 C 0.3949(8) 0.1305(3) 0.4497(4) 0.053(2) Uani 1 1 d . . . . .
H29A H 0.332241 0.095957 0.449865 0.064 Uiso 1 1 calc R U . . .
H29B H 0.474417 0.117976 0.428668 0.064 Uiso 1 1 calc R U . . .
C34 C -0.0161(8) 0.4297(4) 0.3362(3) 0.043(2) Uani 1 1 d . . . . .
H34 H -0.107314 0.439156 0.333437 0.052 Uiso 1 1 calc R U . . .
C48 C 0.2674(10) 0.4167(4) 0.5255(4) 0.055(3) Uani 1 1 d . . . . .
H48 H 0.181896 0.404492 0.537193 0.066 Uiso 1 1 calc R U . . .
C57A C 0.2166(19) 0.3764(7) 0.0823(7) 0.046(5) Uani 0.78(3) 1 d . . P A 1
H57A H 0.221842 0.421600 0.086195 0.055 Uiso 0.78(3) 1 calc R U P A 1
C28 C 0.4330(9) 0.1462(4) 0.5095(4) 0.057(3) Uani 1 1 d . . . . .
H28A H 0.476297 0.110716 0.527183 0.069 Uiso 1 1 calc R U . . .
H28B H 0.352751 0.156024 0.531295 0.069 Uiso 1 1 calc R U . . .
C56 C -0.0630(10) 0.4167(4) 0.1829(4) 0.065(3) Uani 1 1 d . . . . .
H56 H -0.079723 0.374618 0.177500 0.078 Uiso 1 1 calc R U . . .
C62A C 0.091(2) 0.3590(8) 0.0513(7) 0.052(5) Uani 0.78(3) 1 d . . P A 1
H62A H 0.076175 0.314817 0.056195 0.062 Uiso 0.78(3) 1 calc R U P A 1
H62B H 0.016172 0.380682 0.068492 0.062 Uiso 0.78(3) 1 calc R U P A 1
C30 C 0.3312(8) 0.1853(3) 0.4210(4) 0.051(2) Uani 1 1 d . . . . .
H30A H 0.314309 0.175333 0.381270 0.061 Uiso 1 1 calc R U . . .
H30B H 0.245356 0.194081 0.439021 0.061 Uiso 1 1 calc R U . . .
C47 C 0.3478(11) 0.4453(4) 0.5639(4) 0.068(3) Uani 1 1 d . . . . .
H47 H 0.318138 0.453025 0.600932 0.082 Uiso 1 1 calc R U . . .
C63A C 0.4652(19) 0.3767(8) 0.0852(8) 0.061(5) Uani 0.78(3) 1 d . . P A 1
H63A H 0.449208 0.372071 0.126281 0.073 Uiso 0.78(3) 1 calc R U P A 1
C58A C 0.338(2) 0.3530(7) 0.0556(7) 0.056(5) Uani 0.78(3) 1 d . . P A 1
H58A H 0.337538 0.307797 0.059865 0.068 Uiso 0.78(3) 1 calc R U P A 1
C60A C 0.217(2) 0.3437(8) -0.0352(6) 0.077(6) Uani 0.78(3) 1 d . . P A 1
H60A H 0.211861 0.299078 -0.030193 0.093 Uiso 0.78(3) 1 calc R U P A 1
H60B H 0.219386 0.352310 -0.075833 0.093 Uiso 0.78(3) 1 calc R U P A 1
C61A C 0.094(2) 0.3730(7) -0.0100(7) 0.078(6) Uani 0.78(3) 1 d . . P A 1
H61A H 0.101036 0.418056 -0.014683 0.093 Uiso 0.78(3) 1 calc R U P A 1
C64A C 0.493(2) 0.4420(8) 0.0758(10) 0.092(6) Uani 0.78(3) 1 d . . P A 1
H64A H 0.521339 0.448112 0.036917 0.138 Uiso 0.78(3) 1 calc R U P A 1
H64B H 0.563702 0.455222 0.101082 0.138 Uiso 0.78(3) 1 calc R U P A 1
H64C H 0.413497 0.465869 0.082996 0.138 Uiso 0.78(3) 1 calc R U P A 1
C59A C 0.338(2) 0.3669(8) -0.0088(6) 0.079(6) Uani 0.78(3) 1 d . . P A 1
H59A H 0.343860 0.411321 -0.014774 0.095 Uiso 0.78(3) 1 calc R U P A 1
H59B H 0.415337 0.347586 -0.026505 0.095 Uiso 0.78(3) 1 calc R U P A 1
C66A C -0.031(3) 0.3513(10) -0.0398(8) 0.134(10) Uani 0.78(3) 1 d . U P A 1
H66A H -0.045406 0.308022 -0.031924 0.201 Uiso 0.78(3) 1 calc R U P A 1
H66B H -0.021631 0.357252 -0.080204 0.201 Uiso 0.78(3) 1 calc R U P A 1
H66C H -0.107137 0.374738 -0.026273 0.201 Uiso 0.78(3) 1 calc R U P A 1
C65A C 0.5828(16) 0.3375(7) 0.0719(9) 0.092(7) Uani 0.78(3) 1 d . . P A 1
H65A H 0.559518 0.294629 0.076896 0.139 Uiso 0.78(3) 1 calc R U P A 1
H65B H 0.655691 0.348035 0.097039 0.139 Uiso 0.78(3) 1 calc R U P A 1
H65C H 0.609877 0.344502 0.033051 0.139 Uiso 0.78(3) 1 calc R U P A 1
H1A H 0.168(7) 0.343(3) 0.227(3) 0.05(2) Uiso 1 1 d . . . . .
C57B C 0.168(6) 0.381(3) 0.075(2) 0.022(13) Uiso 0.22(3) 1 d . . P A 2
H57B H 0.158806 0.425992 0.078493 0.027 Uiso 0.22(3) 1 calc R U P A 2
C58B C 0.300(7) 0.361(3) 0.038(3) 0.06(2) Uiso 0.22(3) 1 d . . P A 2
H58B H 0.297310 0.316128 0.034367 0.069 Uiso 0.22(3) 1 calc R U P A 2
C59B C 0.267(7) 0.385(4) -0.014(3) 0.08(2) Uiso 0.22(3) 1 d . . P A 2
H59C H 0.338782 0.376011 -0.041265 0.101 Uiso 0.22(3) 1 calc R U P A 2
H59D H 0.257878 0.429739 -0.011674 0.101 Uiso 0.22(3) 1 calc R U P A 2
C60B C 0.135(6) 0.357(3) -0.036(3) 0.044(15) Uiso 0.22(3) 1 d . . P A 2
H60C H 0.125806 0.365840 -0.076366 0.053 Uiso 0.22(3) 1 calc R U P A 2
H60D H 0.139648 0.311918 -0.031942 0.053 Uiso 0.22(3) 1 calc R U P A 2
C61B C 0.013(7) 0.379(3) -0.006(3) 0.07(2) Uiso 0.22(3) 1 d . . P A 2
H61B H 0.006987 0.424472 -0.005745 0.085 Uiso 0.22(3) 1 calc R U P A 2
C62B C 0.041(7) 0.350(4) 0.056(4) 0.07(3) Uiso 0.22(3) 1 d . . P A 2
H62C H -0.032377 0.360263 0.082325 0.086 Uiso 0.22(3) 1 calc R U P A 2
H62D H 0.051409 0.305765 0.054606 0.086 Uiso 0.22(3) 1 calc R U P A 2
C66B C -0.104(8) 0.352(4) -0.023(4) 0.12(4) Uiso 0.22(3) 1 d . . P A 2
H66D H -0.125239 0.364595 -0.060862 0.181 Uiso 0.22(3) 1 calc R U P A 2
H66E H -0.174626 0.364068 0.002728 0.181 Uiso 0.22(3) 1 calc R U P A 2
H66F H -0.093434 0.307507 -0.021570 0.181 Uiso 0.22(3) 1 calc R U P A 2
C64B C 0.451(6) 0.452(3) 0.055(3) 0.052(17) Uiso 0.22(3) 1 d . . P A 2
H64D H 0.463030 0.460787 0.015354 0.078 Uiso 0.22(3) 1 calc R U P A 2
H64E H 0.530381 0.463807 0.075843 0.078 Uiso 0.22(3) 1 calc R U P A 2
H64F H 0.375244 0.475228 0.069388 0.078 Uiso 0.22(3) 1 calc R U P A 2
C65B C 0.540(7) 0.346(3) 0.035(3) 0.10(3) Uiso 0.22(3) 1 d . . P A 2
H65D H 0.529727 0.301591 0.035118 0.156 Uiso 0.22(3) 1 calc R U P A 2
H65E H 0.621423 0.357189 0.053958 0.156 Uiso 0.22(3) 1 calc R U P A 2
H65F H 0.543553 0.360154 -0.004216 0.156 Uiso 0.22(3) 1 calc R U P A 2
C63B C 0.422(8) 0.375(4) 0.064(3) 0.06(2) Uiso 0.22(3) 1 d . . P A 2
H63B H 0.420530 0.364351 0.104800 0.074 Uiso 0.22(3) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O5 1.478(6) . ?
P1 O6 1.569(5) . ?
P1 C51 1.766(8) . ?
P1 H1A 1.27(7) . ?
O1 C1 1.425(8) . ?
O1 H1 0.8400 . ?
O2 C4 1.424(8) . ?
O2 H2 0.8400 . ?
O3 C2 1.428(8) . ?
O3 C25 1.435(9) . ?
O4 C25 1.406(9) . ?
O4 C3 1.408(8) . ?
O6 C57A 1.429(16) . ?
O6 C57B 1.65(6) . ?
C50 C41 1.386(11) . ?
C50 C49 1.418(11) . ?
C50 C45 1.423(11) . ?
C1 C15 1.523(10) . ?
C1 C5 1.552(10) . ?
C1 C2 1.554(10) . ?
C22 C23 1.363(10) . ?
C22 C21 1.393(11) . ?
C22 H22 0.9500 . ?
C12 C13 1.359(9) . ?
C12 C11 1.381(10) . ?
C12 H12 0.9500 . ?
C31 C32 1.366(10) . ?
C31 C40 1.429(10) . ?
C31 C4 1.547(10) . ?
C40 C39 1.402(10) . ?
C40 C35 1.413(10) . ?
C8 C7 1.349(10) . ?
C8 C9 1.413(10) . ?
C8 H8 0.9500 . ?
C19 C18 1.389(11) . ?
C19 C20 1.413(11) . ?
C19 C24 1.417(11) . ?
C23 C24 1.421(10) . ?
C23 H23 0.9500 . ?
C21 C20 1.339(12) . ?
C21 H21 0.9500 . ?
C52 C51 1.371(10) . ?
C52 C53 1.374(11) . ?
C52 H52 0.9500 . ?
C25 C26 1.495(10) . ?
C25 C30 1.513(10) . ?
C39 C38 1.361(10) . ?
C39 H39 0.9500 . ?
C45 C46 1.390(11) . ?
C45 C44 1.410(11) . ?
C35 C34 1.400(10) . ?
C35 C36 1.425(10) . ?
C33 C34 1.333(10) . ?
C33 C32 1.392(10) . ?
C33 H33 0.9500 . ?
C18 C17 1.335(10) . ?
C18 H18 0.9500 . ?
C9 C10 1.422(10) . ?
C9 C14 1.427(10) . ?
C5 C6 1.357(10) . ?
C5 C14 1.422(10) . ?
C16 C15 1.360(10) . ?
C16 C17 1.404(10) . ?
C16 H16 0.9500 . ?
C4 C3 1.531(9) . ?
C4 C41 1.538(11) . ?
C13 C14 1.401(10) . ?
C13 H13 0.9500 . ?
C17 H17 0.9500 . ?
C20 H20 0.9500 . ?
C51 C56 1.365(11) . ?
C15 C24 1.437(10) . ?
C11 C10 1.342(11) . ?
C11 H11 0.9500 . ?
C49 C48 1.368(10) . ?
C49 H49 0.9500 . ?
C42 C43 1.380(11) . ?
C42 C41 1.420(11) . ?
C42 H42 0.9500 . ?
C7 C6 1.405(10) . ?
C7 H7 0.9500 . ?
C10 H10 0.9500 . ?
C6 H6 0.9500 . ?
C32 H32 0.9500 . ?
C3 C2 1.563(10) . ?
C3 H3 1.0000 . ?
C36 C37 1.332(11) . ?
C36 H36 0.9500 . ?
C44 C43 1.381(11) . ?
C44 H44 0.9500 . ?
C27 C26 1.500(10) . ?
C27 C28 1.529(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C43 H43 0.9500 . ?
C53 C54 1.350(13) . ?
C53 H53 0.9500 . ?
C2 H2A 1.0000 . ?
C37 C38 1.393(11) . ?
C37 H37 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C38 H38 0.9500 . ?
C54 C55 1.366(12) . ?
C54 H54 0.9500 . ?
C55 C56 1.365(12) . ?
C55 H55 0.9500 . ?
C46 C47 1.347(12) . ?
C46 H46 0.9500 . ?
C29 C28 1.518(11) . ?
C29 C30 1.529(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C34 H34 0.9500 . ?
C48 C47 1.380(12) . ?
C48 H48 0.9500 . ?
C57A C58A 1.48(3) . ?
C57A C62A 1.52(2) . ?
C57A H57A 1.0000 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C56 H56 0.9500 . ?
C62A C61A 1.50(2) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C47 H47 0.9500 . ?
C63A C64A 1.48(2) . ?
C63A C65A 1.504(19) . ?
C63A C58A 1.56(3) . ?
C63A H63A 1.0000 . ?
C58A C59A 1.57(2) . ?
C58A H58A 1.0000 . ?
C60A C59A 1.47(2) . ?
C60A C61A 1.52(2) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C61A C66A 1.53(3) . ?
C61A H61A 1.0000 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C57B C62B 1.52(8) . ?
C57B C58B 1.66(10) . ?
C57B H57B 1.0000 . ?
C58B C59B 1.40(8) . ?
C58B C63B 1.42(10) . ?
C58B H58B 1.0000 . ?
C59B C60B 1.57(9) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B C61B 1.51(8) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61B C66B 1.38(9) . ?
C61B C62B 1.65(10) . ?
C61B H61B 1.0000 . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
C64B C63B 1.73(9) . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B C63B 1.53(9) . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
C63B H63B 1.0000 . ?

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
O5 P1 O6 114.9(3) . . ?
O5 P1 C51 112.8(4) . . ?
O6 P1 C51 108.8(4) . . ?
O5 P1 H1A 110(3) . . ?
O6 P1 H1A 102(3) . . ?
C51 P1 H1A 108(3) . . ?
C1 O1 H1 109.5 . . ?
C4 O2 H2 109.5 . . ?
C2 O3 C25 108.5(5) . . ?
C25 O4 C3 112.4(6) . . ?
C57A O6 P1 124.7(7) . . ?
P1 O6 C57B 123(2) . . ?
C41 C50 C49 122.9(9) . . ?
C41 C50 C45 119.9(9) . . ?
C49 C50 C45 117.2(8) . . ?
O1 C1 C15 102.0(6) . . ?
O1 C1 C5 110.4(6) . . ?
C15 C1 C5 113.9(7) . . ?
O1 C1 C2 105.4(6) . . ?
C15 C1 C2 112.3(7) . . ?
C5 C1 C2 112.1(6) . . ?
C23 C22 C21 121.1(9) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C13 C12 C11 121.6(8) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C32 C31 C40 117.9(7) . . ?
C32 C31 C4 121.5(7) . . ?
C40 C31 C4 120.5(7) . . ?
C39 C40 C35 118.1(7) . . ?
C39 C40 C31 123.0(7) . . ?
C35 C40 C31 118.8(7) . . ?
C7 C8 C9 120.1(8) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C18 C19 C20 120.9(8) . . ?
C18 C19 C24 119.8(8) . . ?
C20 C19 C24 119.3(8) . . ?
C22 C23 C24 121.4(8) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C20 C21 C22 119.0(9) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C51 C52 C53 120.1(9) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
O4 C25 O3 105.0(6) . . ?
O4 C25 C26 109.9(7) . . ?
O3 C25 C26 110.7(7) . . ?
O4 C25 C30 110.8(7) . . ?
O3 C25 C30 107.2(7) . . ?
C26 C25 C30 113.0(7) . . ?
C38 C39 C40 121.1(8) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C46 C45 C44 118.4(9) . . ?
C46 C45 C50 120.4(9) . . ?
C44 C45 C50 121.2(8) . . ?
C34 C35 C40 119.7(7) . . ?
C34 C35 C36 121.4(8) . . ?
C40 C35 C36 118.8(8) . . ?
C34 C33 C32 120.1(8) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C17 C18 C19 121.6(8) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C8 C9 C10 119.6(8) . . ?
C8 C9 C14 120.5(7) . . ?
C10 C9 C14 119.8(8) . . ?
C6 C5 C14 119.5(8) . . ?
C6 C5 C1 117.5(7) . . ?
C14 C5 C1 123.0(7) . . ?
C15 C16 C17 121.9(8) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
O2 C4 C3 105.9(6) . . ?
O2 C4 C41 105.7(6) . . ?
C3 C4 C41 112.8(6) . . ?
O2 C4 C31 106.8(6) . . ?
C3 C4 C31 110.1(6) . . ?
C41 C4 C31 114.9(7) . . ?
C12 C13 C14 122.1(8) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C18 C17 C16 119.7(8) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C21 C20 C19 122.4(9) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C13 C14 C5 126.4(8) . . ?
C13 C14 C9 116.0(7) . . ?
C5 C14 C9 117.6(7) . . ?
C56 C51 C52 119.6(8) . . ?
C56 C51 P1 121.0(7) . . ?
C52 C51 P1 119.4(7) . . ?
C16 C15 C24 118.8(7) . . ?
C16 C15 C1 123.0(8) . . ?
C24 C15 C1 118.2(7) . . ?
C10 C11 C12 119.3(8) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C48 C49 C50 118.8(8) . . ?
C48 C49 H49 120.6 . . ?
C50 C49 H49 120.6 . . ?
C19 C24 C23 116.7(8) . . ?
C19 C24 C15 118.0(8) . . ?
C23 C24 C15 125.2(8) . . ?
C43 C42 C41 123.6(8) . . ?
C43 C42 H42 118.2 . . ?
C41 C42 H42 118.2 . . ?
C8 C7 C6 119.6(8) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C11 C10 C9 121.1(8) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C5 C6 C7 122.6(8) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C31 C32 C33 122.5(7) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
O4 C3 C4 108.2(6) . . ?
O4 C3 C2 101.6(6) . . ?
C4 C3 C2 118.8(6) . . ?
O4 C3 H3 109.2 . . ?
C4 C3 H3 109.2 . . ?
C2 C3 H3 109.2 . . ?
C37 C36 C35 120.7(8) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C43 C44 C45 118.9(9) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C26 C27 C28 110.5(7) . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C42 C43 C44 119.4(9) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C54 C53 C52 119.5(9) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
O3 C2 C1 109.6(6) . . ?
O3 C2 C3 101.4(6) . . ?
C1 C2 C3 116.0(6) . . ?
O3 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C3 C2 H2A 109.8 . . ?
C36 C37 C38 120.8(8) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C25 C26 C27 112.6(7) . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C39 C38 C37 120.4(9) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C50 C41 C42 117.0(9) . . ?
C50 C41 C4 126.1(8) . . ?
C42 C41 C4 116.9(8) . . ?
C53 C54 C55 120.8(10) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C56 C55 C54 119.8(10) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C47 C46 C45 121.8(10) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C28 C29 C30 110.5(7) . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C33 C34 C35 120.8(8) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C49 C48 C47 123.8(9) . . ?
C49 C48 H48 118.1 . . ?
C47 C48 H48 118.1 . . ?
O6 C57A C58A 109.4(11) . . ?
O6 C57A C62A 104.2(12) . . ?
C58A C57A C62A 113.5(14) . . ?
O6 C57A H57A 109.9 . . ?
C58A C57A H57A 109.9 . . ?
C62A C57A H57A 109.9 . . ?
C29 C28 C27 110.1(7) . . ?
C29 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.2 . . ?
C55 C56 C51 120.1(9) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C61A C62A C57A 114.3(16) . . ?
C61A C62A H62A 108.7 . . ?
C57A C62A H62A 108.7 . . ?
C61A C62A H62B 108.7 . . ?
C57A C62A H62B 108.7 . . ?
H62A C62A H62B 107.6 . . ?
C25 C30 C29 111.7(7) . . ?
C25 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C25 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
C46 C47 C48 118.0(10) . . ?
C46 C47 H47 121.0 . . ?
C48 C47 H47 121.0 . . ?
C64A C63A C65A 111.7(15) . . ?
C64A C63A C58A 114.4(14) . . ?
C65A C63A C58A 111.6(13) . . ?
C64A C63A H63A 106.2 . . ?
C65A C63A H63A 106.2 . . ?
C58A C63A H63A 106.2 . . ?
C57A C58A C63A 112.1(13) . . ?
C57A C58A C59A 110.6(15) . . ?
C63A C58A C59A 112.7(15) . . ?
C57A C58A H58A 107.0 . . ?
C63A C58A H58A 107.0 . . ?
C59A C58A H58A 107.0 . . ?
C59A C60A C61A 111.4(13) . . ?
C59A C60A H60A 109.3 . . ?
C61A C60A H60A 109.3 . . ?
C59A C60A H60B 109.3 . . ?
C61A C60A H60B 109.3 . . ?
H60A C60A H60B 108.0 . . ?
C62A C61A C60A 108.3(13) . . ?
C62A C61A C66A 112.1(17) . . ?
C60A C61A C66A 111.2(16) . . ?
C62A C61A H61A 108.4 . . ?
C60A C61A H61A 108.4 . . ?
C66A C61A H61A 108.4 . . ?
C63A C64A H64A 109.5 . . ?
C63A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C63A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C60A C59A C58A 111.0(15) . . ?
C60A C59A H59A 109.4 . . ?
C58A C59A H59A 109.4 . . ?
C60A C59A H59B 109.4 . . ?
C58A C59A H59B 109.4 . . ?
H59A C59A H59B 108.0 . . ?
C61A C66A H66A 109.5 . . ?
C61A C66A H66B 109.5 . . ?
H66A C66A H66B 109.5 . . ?
C61A C66A H66C 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C63A C65A H65A 109.5 . . ?
C63A C65A H65B 109.5 . . ?
H65A C65A H65B 109.5 . . ?
C63A C65A H65C 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C62B C57B O6 104(5) . . ?
C62B C57B C58B 114(5) . . ?
O6 C57B C58B 101(3) . . ?
C62B C57B H57B 112.0 . . ?
O6 C57B H57B 112.0 . . ?
C58B C57B H57B 112.0 . . ?
C59B C58B C63B 122(7) . . ?
C59B C58B C57B 101(5) . . ?
C63B C58B C57B 114(6) . . ?
C59B C58B H58B 106.3 . . ?
C63B C58B H58B 106.3 . . ?
C57B C58B H58B 106.3 . . ?
C58B C59B C60B 111(6) . . ?
C58B C59B H59C 109.5 . . ?
C60B C59B H59C 109.5 . . ?
C58B C59B H59D 109.5 . . ?
C60B C59B H59D 109.5 . . ?
H59C C59B H59D 108.1 . . ?
C61B C60B C59B 115(5) . . ?
C61B C60B H60C 108.6 . . ?
C59B C60B H60C 108.6 . . ?
C61B C60B H60D 108.6 . . ?
C59B C60B H60D 108.6 . . ?
H60C C60B H60D 107.6 . . ?
C66B C61B C60B 115(6) . . ?
C66B C61B C62B 104(6) . . ?
C60B C61B C62B 100(5) . . ?
C66B C61B H61B 112.4 . . ?
C60B C61B H61B 112.4 . . ?
C62B C61B H61B 112.4 . . ?
C57B C62B C61B 104(5) . . ?
C57B C62B H62C 110.9 . . ?
C61B C62B H62C 110.9 . . ?
C57B C62B H62D 110.9 . . ?
C61B C62B H62D 110.9 . . ?
H62C C62B H62D 108.9 . . ?
C61B C66B H66D 109.5 . . ?
C61B C66B H66E 109.5 . . ?
H66D C66B H66E 109.5 . . ?
C61B C66B H66F 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C63B C64B H64D 109.5 . . ?
C63B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C63B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C63B C65B H65D 109.5 . . ?
C63B C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C63B C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C58B C63B C65B 113(6) . . ?
C58B C63B C64B 108(5) . . ?
C65B C63B C64B 103(6) . . ?
C58B C63B H63B 111.1 . . ?
C65B C63B H63B 111.1 . . ?
C64B C63B H63B 111.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 P1 O6 C57A -68.5(11) . . . . ?
C51 P1 O6 C57A 59.1(11) . . . . ?
O5 P1 O6 C57B -90(2) . . . . ?
C51 P1 O6 C57B 38(2) . . . . ?
C32 C31 C40 C39 -175.0(7) . . . . ?
C4 C31 C40 C39 2.3(11) . . . . ?
C32 C31 C40 C35 2.0(11) . . . . ?
C4 C31 C40 C35 179.4(7) . . . . ?
C21 C22 C23 C24 -1.9(12) . . . . ?
C23 C22 C21 C20 2.5(12) . . . . ?
C3 O4 C25 O3 1.5(8) . . . . ?
C3 O4 C25 C26 120.6(7) . . . . ?
C3 O4 C25 C30 -113.8(7) . . . . ?
C2 O3 C25 O4 20.7(8) . . . . ?
C2 O3 C25 C26 -97.8(7) . . . . ?
C2 O3 C25 C30 138.5(6) . . . . ?
C35 C40 C39 C38 0.8(12) . . . . ?
C31 C40 C39 C38 177.8(7) . . . . ?
C41 C50 C45 C46 -179.8(8) . . . . ?
C49 C50 C45 C46 -0.5(12) . . . . ?
C41 C50 C45 C44 0.7(12) . . . . ?
C49 C50 C45 C44 -180.0(7) . . . . ?
C39 C40 C35 C34 175.0(7) . . . . ?
C31 C40 C35 C34 -2.2(12) . . . . ?
C39 C40 C35 C36 -3.4(12) . . . . ?
C31 C40 C35 C36 179.4(7) . . . . ?
C20 C19 C18 C17 178.7(8) . . . . ?
C24 C19 C18 C17 -1.4(12) . . . . ?
C7 C8 C9 C10 -179.6(7) . . . . ?
C7 C8 C9 C14 -1.0(12) . . . . ?
O1 C1 C5 C6 -17.3(10) . . . . ?
C15 C1 C5 C6 -131.4(8) . . . . ?
C2 C1 C5 C6 99.8(8) . . . . ?
O1 C1 C5 C14 162.5(7) . . . . ?
C15 C1 C5 C14 48.5(10) . . . . ?
C2 C1 C5 C14 -80.3(9) . . . . ?
C32 C31 C4 O2 113.9(7) . . . . ?
C40 C31 C4 O2 -63.3(8) . . . . ?
C32 C31 C4 C3 -0.6(10) . . . . ?
C40 C31 C4 C3 -177.9(6) . . . . ?
C32 C31 C4 C41 -129.2(8) . . . . ?
C40 C31 C4 C41 53.6(10) . . . . ?
C11 C12 C13 C14 0.5(13) . . . . ?
C19 C18 C17 C16 -0.3(12) . . . . ?
C15 C16 C17 C18 0.4(12) . . . . ?
C22 C21 C20 C19 -1.6(13) . . . . ?
C18 C19 C20 C21 180.0(8) . . . . ?
C24 C19 C20 C21 0.1(12) . . . . ?
C12 C13 C14 C5 -178.8(8) . . . . ?
C12 C13 C14 C9 -0.3(12) . . . . ?
C6 C5 C14 C13 179.8(8) . . . . ?
C1 C5 C14 C13 0.0(13) . . . . ?
C6 C5 C14 C9 1.4(11) . . . . ?
C1 C5 C14 C9 -178.4(7) . . . . ?
C8 C9 C14 C13 -178.4(7) . . . . ?
C10 C9 C14 C13 0.2(11) . . . . ?
C8 C9 C14 C5 0.2(11) . . . . ?
C10 C9 C14 C5 178.7(7) . . . . ?
C53 C52 C51 C56 -2.2(14) . . . . ?
C53 C52 C51 P1 -179.4(7) . . . . ?
O5 P1 C51 C56 -171.9(7) . . . . ?
O6 P1 C51 C56 59.5(8) . . . . ?
O5 P1 C51 C52 5.3(8) . . . . ?
O6 P1 C51 C52 -123.4(7) . . . . ?
C17 C16 C15 C24 1.2(11) . . . . ?
C17 C16 C15 C1 -178.5(7) . . . . ?
O1 C1 C15 C16 121.8(7) . . . . ?
C5 C1 C15 C16 -119.2(8) . . . . ?
C2 C1 C15 C16 9.5(10) . . . . ?
O1 C1 C15 C24 -57.8(8) . . . . ?
C5 C1 C15 C24 61.1(9) . . . . ?
C2 C1 C15 C24 -170.2(6) . . . . ?
C13 C12 C11 C10 -0.5(13) . . . . ?
C41 C50 C49 C48 -178.8(8) . . . . ?
C45 C50 C49 C48 1.9(11) . . . . ?
C18 C19 C24 C23 -179.4(7) . . . . ?
C20 C19 C24 C23 0.5(11) . . . . ?
C18 C19 C24 C15 2.9(11) . . . . ?
C20 C19 C24 C15 -177.2(7) . . . . ?
C22 C23 C24 C19 0.4(11) . . . . ?
C22 C23 C24 C15 178.0(7) . . . . ?
C16 C15 C24 C19 -2.8(10) . . . . ?
C1 C15 C24 C19 176.9(6) . . . . ?
C16 C15 C24 C23 179.7(7) . . . . ?
C1 C15 C24 C23 -0.6(11) . . . . ?
C9 C8 C7 C6 0.2(12) . . . . ?
C12 C11 C10 C9 0.3(12) . . . . ?
C8 C9 C10 C11 178.4(8) . . . . ?
C14 C9 C10 C11 -0.1(12) . . . . ?
C14 C5 C6 C7 -2.3(13) . . . . ?
C1 C5 C6 C7 177.6(7) . . . . ?
C8 C7 C6 C5 1.4(12) . . . . ?
C40 C31 C32 C33 0.7(11) . . . . ?
C4 C31 C32 C33 -176.6(7) . . . . ?
C34 C33 C32 C31 -3.4(13) . . . . ?
C25 O4 C3 C4 -146.2(6) . . . . ?
C25 O4 C3 C2 -20.4(8) . . . . ?
O2 C4 C3 O4 -179.2(6) . . . . ?
C41 C4 C3 O4 65.6(9) . . . . ?
C31 C4 C3 O4 -64.1(8) . . . . ?
O2 C4 C3 C2 65.9(8) . . . . ?
C41 C4 C3 C2 -49.3(9) . . . . ?
C31 C4 C3 C2 -179.0(6) . . . . ?
C34 C35 C36 C37 -174.7(8) . . . . ?
C40 C35 C36 C37 3.7(13) . . . . ?
C46 C45 C44 C43 -179.6(8) . . . . ?
C50 C45 C44 C43 -0.1(12) . . . . ?
C41 C42 C43 C44 1.5(13) . . . . ?
C45 C44 C43 C42 -1.0(13) . . . . ?
C51 C52 C53 C54 1.4(15) . . . . ?
C25 O3 C2 C1 -155.2(6) . . . . ?
C25 O3 C2 C3 -32.1(7) . . . . ?
O1 C1 C2 O3 -177.0(6) . . . . ?
C15 C1 C2 O3 -66.7(8) . . . . ?
C5 C1 C2 O3 62.9(8) . . . . ?
O1 C1 C2 C3 69.0(8) . . . . ?
C15 C1 C2 C3 179.3(6) . . . . ?
C5 C1 C2 C3 -51.1(8) . . . . ?
O4 C3 C2 O3 31.1(7) . . . . ?
C4 C3 C2 O3 149.6(6) . . . . ?
O4 C3 C2 C1 149.8(6) . . . . ?
C4 C3 C2 C1 -91.8(8) . . . . ?
C35 C36 C37 C38 -1.1(14) . . . . ?
O4 C25 C26 C27 176.5(7) . . . . ?
O3 C25 C26 C27 -68.0(9) . . . . ?
C30 C25 C26 C27 52.2(10) . . . . ?
C28 C27 C26 C25 -55.4(10) . . . . ?
C40 C39 C38 C37 1.8(13) . . . . ?
C36 C37 C38 C39 -1.6(15) . . . . ?
C49 C50 C41 C42 -179.5(7) . . . . ?
C45 C50 C41 C42 -0.3(11) . . . . ?
C49 C50 C41 C4 -1.1(13) . . . . ?
C45 C50 C41 C4 178.1(7) . . . . ?
C43 C42 C41 C50 -0.9(12) . . . . ?
C43 C42 C41 C4 -179.4(7) . . . . ?
O2 C4 C41 C50 160.6(7) . . . . ?
C3 C4 C41 C50 -84.1(10) . . . . ?
C31 C4 C41 C50 43.1(11) . . . . ?
O2 C4 C41 C42 -21.0(9) . . . . ?
C3 C4 C41 C42 94.3(9) . . . . ?
C31 C4 C41 C42 -138.5(7) . . . . ?
C52 C53 C54 C55 1.0(17) . . . . ?
C53 C54 C55 C56 -2.6(17) . . . . ?
C44 C45 C46 C47 177.9(8) . . . . ?
C50 C45 C46 C47 -1.6(14) . . . . ?
C32 C33 C34 C35 3.2(13) . . . . ?
C40 C35 C34 C33 -0.4(13) . . . . ?
C36 C35 C34 C33 177.9(8) . . . . ?
C50 C49 C48 C47 -1.3(13) . . . . ?
P1 O6 C57A C58A 119.7(12) . . . . ?
P1 O6 C57A C62A -118.6(11) . . . . ?
C30 C29 C28 C27 -57.7(10) . . . . ?
C26 C27 C28 C29 58.3(9) . . . . ?
C54 C55 C56 C51 1.7(16) . . . . ?
C52 C51 C56 C55 0.7(14) . . . . ?
P1 C51 C56 C55 177.9(8) . . . . ?
O6 C57A C62A C61A -169.6(13) . . . . ?
C58A C57A C62A C61A -50.7(19) . . . . ?
O4 C25 C30 C29 -174.9(7) . . . . ?
O3 C25 C30 C29 71.1(9) . . . . ?
C26 C25 C30 C29 -51.1(10) . . . . ?
C28 C29 C30 C25 54.0(10) . . . . ?
C45 C46 C47 C48 2.2(15) . . . . ?
C49 C48 C47 C46 -0.8(14) . . . . ?
O6 C57A C58A C63A -69.4(16) . . . . ?
C62A C57A C58A C63A 174.7(14) . . . . ?
O6 C57A C58A C59A 163.8(12) . . . . ?
C62A C57A C58A C59A 48.0(18) . . . . ?
C64A C63A C58A C57A -71.7(18) . . . . ?
C65A C63A C58A C57A 160.3(14) . . . . ?
C64A C63A C58A C59A 53.8(19) . . . . ?
C65A C63A C58A C59A -74.1(17) . . . . ?
C57A C62A C61A C60A 53.8(19) . . . . ?
C57A C62A C61A C66A 176.8(15) . . . . ?
C59A C60A C61A C62A -59.4(17) . . . . ?
C59A C60A C61A C66A 176.9(15) . . . . ?
C61A C60A C59A C58A 60.1(18) . . . . ?
C57A C58A C59A C60A -53.7(18) . . . . ?
C63A C58A C59A C60A 179.9(14) . . . . ?
P1 O6 C57B C62B -113(4) . . . . ?
P1 O6 C57B C58B 128(3) . . . . ?
C62B C57B C58B C59B 64(7) . . . . ?
O6 C57B C58B C59B 176(5) . . . . ?
C62B C57B C58B C63B -163(6) . . . . ?
O6 C57B C58B C63B -52(6) . . . . ?
C63B C58B C59B C60B 174(7) . . . . ?
C57B C58B C59B C60B -59(7) . . . . ?
C58B C59B C60B C61B 73(7) . . . . ?
C59B C60B C61B C66B -176(6) . . . . ?
C59B C60B C61B C62B -66(6) . . . . ?
O6 C57B C62B C61B -176(4) . . . . ?
C58B C57B C62B C61B -66(7) . . . . ?
C66B C61B C62B C57B -179(6) . . . . ?
C60B C61B C62B C57B 62(6) . . . . ?
C59B C58B C63B C65B -70(9) . . . . ?
C57B C58B C63B C65B 169(5) . . . . ?
C59B C58B C63B C64B 43(9) . . . . ?
C57B C58B C63B C64B -78(6) . . . . ?

_refine_diff_density_max         0.223
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_shelx_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 2143602'
loop_
_audit_author_name
_audit_author_address
'Tamas Holczbauer'
;Research Centre for Natural Sciences
Hungary
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
1-adamantyl (4-methylphenyl)-H-phosphinate and 
((2R,3R)-1,4-dioxaspiro[4.5]decane-2,3-diyl)
bis(di(naphthalen-1-yl)methanol)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C50 H42 O4, C17 H23 O2 P, C7 H8
;
_chemical_formula_sum            'C74 H73 O6 P'
_chemical_formula_weight         1089.29
# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 15 Note
RESPONSE: 
These low angle reflections are probably missing due to the beamstop.
;
# end Validation Reply Form
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                   10.3398(9)
_cell_length_b                   23.222(2)
_cell_length_c                   23.718(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5694.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    63144
_cell_measurement_theta_min      3.115
_cell_measurement_theta_max      27.425

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.105
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5599
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
T.Higashi, Numerical Absorption Correction, NUMABS, 2002
T.Higashi, Empirical Absorption Correction, 2001
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_radiation_detector       RX
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            102295
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_av_R_equivalents  0.1637
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.117
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10408
_reflns_number_gt                8299
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_cell_refinement       
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_data_reduction        
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_structure_solution    
;
  Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.
;

_computing_structure_refinement  
;
SHELXL-2018/3 (Sheldrick, 2018)
;

_computing_molecular_graphics    
;
Spek, A.L. (2003). J.Appl.Cryst. 36,7-13.

Olex2 1.3 (Dolomanov et al., 2009)
;

_computing_publication_material  
;
C. F. Macrae, J. Appl. Cryst., 41, 466-470, 2008

Olex2 1.3 (Dolomanov et al., 2009)
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+2.0874P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2627 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(8)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         10408
_refine_ls_number_parameters     738
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.1251
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.34526(14) 0.35775(6) 0.31820(5) 0.0379(3) Uani 1 1 d . . . . .
O1 O -0.1213(3) 0.31071(13) 0.23114(13) 0.0314(8) Uani 1 1 d . . . . .
H1 H -0.057126 0.332697 0.228123 0.047 Uiso 1 1 calc R U . . .
O3 O 0.0068(3) 0.22382(12) 0.11684(12) 0.0283(7) Uani 1 1 d . . . . .
O6 O 0.3742(4) 0.32206(14) 0.37291(13) 0.0412(9) Uani 1 1 d . . . . .
O4 O 0.1788(3) 0.28270(13) 0.10365(12) 0.0290(8) Uani 1 1 d . . . . .
O2 O 0.0743(3) 0.38293(13) 0.21274(12) 0.0299(8) Uani 1 1 d . . . . .
H2 H 0.128056 0.377581 0.238781 0.045 Uiso 1 1 calc R U . . .
O5 O 0.2085(3) 0.37261(15) 0.30723(14) 0.0460(9) Uani 1 1 d . . . . .
C11 C -0.5065(5) 0.2092(2) 0.3207(2) 0.0358(12) Uani 1 1 d . . . . .
H11 H -0.568401 0.203967 0.349901 0.043 Uiso 1 1 calc R U . . .
C32 C -0.0708(4) 0.4170(2) 0.1283(2) 0.0323(12) Uani 1 1 d . . . . .
H32 H -0.100356 0.410387 0.165641 0.039 Uiso 1 1 calc R U . . .
C19 C 0.0587(5) 0.1225(2) 0.2765(2) 0.0353(12) Uani 1 1 d . . . . .
C12 C -0.3804(5) 0.2268(2) 0.3336(2) 0.0342(12) Uani 1 1 d . . . . .
H12 H -0.357197 0.233001 0.371826 0.041 Uiso 1 1 calc R U . . .
C50 C 0.3137(5) 0.4443(2) 0.16631(18) 0.0297(11) Uani 1 1 d . . . . .
C42 C 0.3716(5) 0.3436(2) 0.16483(18) 0.0296(11) Uani 1 1 d . . . . .
H42 H 0.347444 0.304224 0.162397 0.036 Uiso 1 1 calc R U . . .
C41 C 0.2767(4) 0.38516(19) 0.16251(18) 0.0265(11) Uani 1 1 d . . . . .
C14 C -0.3214(4) 0.22592(18) 0.23526(19) 0.0277(11) Uani 1 1 d . . . . .
C3 C 0.1159(5) 0.30129(19) 0.15441(18) 0.0273(11) Uani 1 1 d . . . . .
H3 H 0.159900 0.282771 0.187301 0.033 Uiso 1 1 calc R U . . .
C6 C -0.2723(5) 0.2247(2) 0.1356(2) 0.0329(12) Uani 1 1 d . . . . .
H6 H -0.214435 0.231337 0.105237 0.039 Uiso 1 1 calc R U . . .
C9 C -0.4485(4) 0.2075(2) 0.2226(2) 0.0295(11) Uani 1 1 d . . . . .
C39 C 0.2190(5) 0.39301(19) 0.03644(19) 0.0293(11) Uani 1 1 d . . . . .
H39 H 0.278400 0.373619 0.060393 0.035 Uiso 1 1 calc R U . . .
C31 C 0.0515(5) 0.39873(19) 0.11364(19) 0.0284(11) Uani 1 1 d . . . . .
C13 C -0.2909(5) 0.2352(2) 0.29291(19) 0.0313(11) Uani 1 1 d . . . . .
H13 H -0.206397 0.247414 0.303040 0.038 Uiso 1 1 calc R U . . .
C49 C 0.2249(5) 0.4906(2) 0.1675(2) 0.0354(12) Uani 1 1 d . . . . .
H49 H 0.134895 0.482653 0.165461 0.042 Uiso 1 1 calc R U . . .
C40 C 0.0947(5) 0.40919(19) 0.05747(19) 0.0278(11) Uani 1 1 d . . . . .
C38 C 0.2531(5) 0.4053(2) -0.0182(2) 0.0370(12) Uani 1 1 d . . . . .
H38 H 0.336421 0.394458 -0.031358 0.044 Uiso 1 1 calc R U . . .
C18 C 0.1260(5) 0.1514(2) 0.3196(2) 0.0401(13) Uani 1 1 d . . . . .
H18 H 0.171662 0.129697 0.347181 0.048 Uiso 1 1 calc R U . . .
C43 C 0.5034(5) 0.3577(2) 0.17069(19) 0.0351(12) Uani 1 1 d . . . . .
H43 H 0.566356 0.327991 0.172852 0.042 Uiso 1 1 calc R U . . .
C24 C -0.0098(5) 0.1552(2) 0.23492(19) 0.0304(11) Uani 1 1 d . . . . .
C7 C -0.3982(5) 0.2048(2) 0.1240(2) 0.0363(12) Uani 1 1 d . . . . .
H7 H -0.422855 0.196742 0.086266 0.044 Uiso 1 1 calc R U . . .
C58 C 0.3631(5) 0.3367(2) 0.43317(18) 0.0329(12) Uani 1 1 d . . . . .
C10 C -0.5388(5) 0.1997(2) 0.2666(2) 0.0354(12) Uani 1 1 d . . . . .
H10 H -0.624095 0.187466 0.257812 0.042 Uiso 1 1 calc R U . . .
C1 C -0.0954(4) 0.2580(2) 0.20253(18) 0.0277(11) Uani 1 1 d . . . . .
C25 C 0.1098(4) 0.23653(19) 0.07846(18) 0.0257(10) Uani 1 1 d . . . . .
C5 C -0.2312(4) 0.23455(18) 0.18981(18) 0.0273(11) Uani 1 1 d . . . . .
C22 C -0.0687(5) 0.0643(2) 0.1902(2) 0.0401(13) Uani 1 1 d . . . . .
H22 H -0.110908 0.044373 0.160418 0.048 Uiso 1 1 calc R U . . .
C23 C -0.0719(5) 0.1231(2) 0.1916(2) 0.0367(12) Uani 1 1 d . . . . .
H23 H -0.116995 0.143178 0.162765 0.044 Uiso 1 1 calc R U . . .
C37 C 0.1688(5) 0.4334(2) -0.0550(2) 0.0427(14) Uani 1 1 d . . . . .
H37 H 0.194575 0.441346 -0.092616 0.051 Uiso 1 1 calc R U . . .
C17 C 0.1265(5) 0.2093(2) 0.3223(2) 0.0378(12) Uani 1 1 d . . . . .
H17 H 0.174901 0.228270 0.350855 0.045 Uiso 1 1 calc R U . . .
C34 C -0.1144(5) 0.4553(2) 0.0370(2) 0.0354(12) Uani 1 1 d . . . . .
H34 H -0.170680 0.474252 0.011361 0.042 Uiso 1 1 calc R U . . .
C26 C 0.1937(5) 0.1840(2) 0.0744(2) 0.0327(11) Uani 1 1 d . . . . .
H26A H 0.216774 0.171086 0.112910 0.039 Uiso 1 1 calc R U . . .
H26B H 0.274806 0.194153 0.054573 0.039 Uiso 1 1 calc R U . . .
C8 C -0.4838(5) 0.1973(2) 0.1662(2) 0.0352(12) Uani 1 1 d . . . . .
H8 H -0.569189 0.184997 0.157749 0.042 Uiso 1 1 calc R U . . .
C27 C 0.1274(5) 0.1348(2) 0.0432(2) 0.0413(13) Uani 1 1 d . . . . .
H27A H 0.188884 0.102458 0.038568 0.050 Uiso 1 1 calc R U . . .
H27B H 0.053063 0.120788 0.065707 0.050 Uiso 1 1 calc R U . . .
C51 C 0.4483(5) 0.4189(2) 0.3179(2) 0.0335(12) Uani 1 1 d . . . . .
C28 C 0.0802(5) 0.1544(2) -0.0144(2) 0.0426(14) Uani 1 1 d . . . . .
H28A H 0.155360 0.164191 -0.038348 0.051 Uiso 1 1 calc R U . . .
H28B H 0.032420 0.122571 -0.032783 0.051 Uiso 1 1 calc R U . . .
C45 C 0.4472(5) 0.4582(2) 0.17059(19) 0.0342(12) Uani 1 1 d . . . . .
C35 C 0.0105(5) 0.43784(19) 0.01935(19) 0.0292(11) Uani 1 1 d . . . . .
C2 C -0.0197(4) 0.2748(2) 0.14805(18) 0.0274(11) Uani 1 1 d . . . . .
H2A H -0.074453 0.301065 0.124662 0.033 Uiso 1 1 calc R U . . .
C16 C 0.0561(4) 0.2415(2) 0.28340(19) 0.0316(12) Uani 1 1 d . . . . .
H16 H 0.056653 0.282283 0.286743 0.038 Uiso 1 1 calc R U . . .
C29 C -0.0073(5) 0.2063(2) -0.0091(2) 0.0399(13) Uani 1 1 d . . . . .
H29A H -0.086618 0.195348 0.011643 0.048 Uiso 1 1 calc R U . . .
H29B H -0.033335 0.219317 -0.047244 0.048 Uiso 1 1 calc R U . . .
C52 C 0.3961(5) 0.4742(2) 0.3114(2) 0.0351(12) Uani 1 1 d . . . . .
H52 H 0.306238 0.479113 0.304628 0.042 Uiso 1 1 calc R U . . .
C33 C -0.1530(5) 0.4449(2) 0.0904(2) 0.0382(13) Uani 1 1 d . . . . .
H33 H -0.236644 0.456662 0.102296 0.046 Uiso 1 1 calc R U . . .
C74 C 0.2735(6) 0.2926(2) 0.4577(2) 0.0485(15) Uani 1 1 d . . . . .
H74A H 0.305475 0.253434 0.449100 0.058 Uiso 1 1 calc R U . . .
H74B H 0.186166 0.296896 0.441046 0.058 Uiso 1 1 calc R U . . .
C36 C 0.0512(5) 0.4490(2) -0.0369(2) 0.0401(13) Uani 1 1 d . . . . .
H36 H -0.006161 0.467978 -0.062165 0.048 Uiso 1 1 calc R U . . .
C63 C 0.4967(5) 0.3298(2) 0.4578(2) 0.0455(14) Uani 1 1 d . . . . .
H63A H 0.556254 0.358264 0.440767 0.055 Uiso 1 1 calc R U . . .
H63B H 0.530123 0.290733 0.449461 0.055 Uiso 1 1 calc R U . . .
C15 C -0.0141(4) 0.2171(2) 0.24041(18) 0.0285(11) Uani 1 1 d . . . . .
C44 C 0.5407(5) 0.4135(2) 0.1733(2) 0.0390(13) Uani 1 1 d . . . . .
H44 H 0.629753 0.422864 0.176864 0.047 Uiso 1 1 calc R U . . .
C54 C 0.6077(5) 0.5152(2) 0.3241(2) 0.0444(14) Uani 1 1 d . . . . .
C21 C -0.0043(6) 0.0331(2) 0.2319(3) 0.0515(15) Uani 1 1 d . . . . .
H21 H -0.004193 -0.007781 0.231138 0.062 Uiso 1 1 calc R U . . .
C67 C 0.9033(6) 0.3903(3) 0.4272(3) 0.0598(17) Uani 1 1 d . . . . .
C66 C 0.3990(6) 0.2951(2) 0.5470(2) 0.0530(16) Uani 1 1 d . . . . .
H66A H 0.432009 0.255786 0.539878 0.064 Uiso 1 1 calc R U . . .
H66B H 0.394036 0.300901 0.588304 0.064 Uiso 1 1 calc R U . . .
C4 C 0.1326(4) 0.36775(19) 0.15918(18) 0.0276(11) Uani 1 1 d . . . . .
C46 C 0.4858(6) 0.5166(2) 0.1736(2) 0.0448(14) Uani 1 1 d . . . . .
H46 H 0.575250 0.525789 0.175446 0.054 Uiso 1 1 calc R U . . .
C59 C 0.3150(6) 0.3972(2) 0.4441(2) 0.0476(15) Uani 1 1 d . . . . .
H59A H 0.228522 0.402590 0.426940 0.057 Uiso 1 1 calc R U . . .
H59B H 0.375035 0.425642 0.427318 0.057 Uiso 1 1 calc R U . . .
C53 C 0.4759(5) 0.5210(2) 0.3148(2) 0.0388(13) Uani 1 1 d . . . . .
H53 H 0.440263 0.558501 0.310718 0.047 Uiso 1 1 calc R U . . .
C55 C 0.6588(5) 0.4606(2) 0.3279(2) 0.0497(14) Uani 1 1 d . . . . .
H55 H 0.749376 0.455812 0.332724 0.060 Uiso 1 1 calc R U . . .
C56 C 0.5802(5) 0.4129(2) 0.3248(2) 0.0431(13) Uani 1 1 d . . . . .
H56 H 0.617024 0.375510 0.327482 0.052 Uiso 1 1 calc R U . . .
C65 C 0.4407(6) 0.3989(2) 0.5336(2) 0.0487(15) Uani 1 1 d . . . . .
H65A H 0.500323 0.427788 0.517311 0.058 Uiso 1 1 calc R U . . .
H65B H 0.436265 0.405261 0.574866 0.058 Uiso 1 1 calc R U . . .
C20 C 0.0578(5) 0.0617(2) 0.2732(2) 0.0465(14) Uani 1 1 d . . . . .
H20 H 0.102576 0.040205 0.301145 0.056 Uiso 1 1 calc R U . . .
C47 C 0.3973(6) 0.5596(2) 0.1741(2) 0.0500(15) Uani 1 1 d . . . . .
H47 H 0.424707 0.598567 0.175995 0.060 Uiso 1 1 calc R U . . .
C57 C 0.6925(6) 0.5671(3) 0.3308(3) 0.0681(19) Uani 1 1 d . . . . .
H57A H 0.691692 0.589516 0.295752 0.102 Uiso 1 1 calc R U . . .
H57B H 0.781110 0.554826 0.339107 0.102 Uiso 1 1 calc R U . . .
H57C H 0.660017 0.590960 0.361783 0.102 Uiso 1 1 calc R U . . .
C30 C 0.0591(5) 0.2557(2) 0.02155(19) 0.0344(12) Uani 1 1 d . . . . .
H30A H 0.131762 0.270166 -0.001646 0.041 Uiso 1 1 calc R U . . .
H30B H -0.003108 0.287671 0.026842 0.041 Uiso 1 1 calc R U . . .
C48 C 0.2656(6) 0.5464(2) 0.1716(2) 0.0435(14) Uani 1 1 d . . . . .
H48 H 0.203570 0.576528 0.172777 0.052 Uiso 1 1 calc R U . . .
C60 C 0.3076(6) 0.4054(2) 0.5079(2) 0.0486(15) Uani 1 1 d . . . . .
H60 H 0.274765 0.445102 0.516057 0.058 Uiso 1 1 calc R U . . .
C72 C 0.8488(6) 0.3800(3) 0.4782(3) 0.0696(19) Uani 1 1 d . . . . .
H72 H 0.800876 0.345514 0.483492 0.083 Uiso 1 1 calc R U . . .
C64 C 0.4903(5) 0.3388(3) 0.5216(2) 0.0481(14) Uani 1 1 d . . . . .
H64 H 0.578465 0.334025 0.538287 0.058 Uiso 1 1 calc R U . . .
C62 C 0.2669(6) 0.3015(3) 0.5217(2) 0.0533(16) Uani 1 1 d . . . . .
H62 H 0.207431 0.272207 0.538575 0.064 Uiso 1 1 calc R U . . .
C61 C 0.2151(6) 0.3618(3) 0.5336(2) 0.0611(18) Uani 1 1 d . . . . .
H61A H 0.127931 0.366267 0.516833 0.073 Uiso 1 1 calc R U . . .
H61B H 0.208203 0.368032 0.574755 0.073 Uiso 1 1 calc R U . . .
C68 C 0.9729(6) 0.4414(3) 0.4203(3) 0.070(2) Uani 1 1 d . . . . .
H68 H 1.012080 0.450228 0.385104 0.084 Uiso 1 1 calc R U . . .
C70 C 0.9326(9) 0.4676(4) 0.5164(4) 0.093(3) Uani 1 1 d . . . . .
H70 H 0.945908 0.493218 0.547114 0.112 Uiso 1 1 calc R U . . .
C73 C 0.8946(7) 0.3499(3) 0.3803(3) 0.082(2) Uani 1 1 d . . . . .
H73A H 0.969209 0.323919 0.381135 0.123 Uiso 1 1 calc R U . . .
H73B H 0.894090 0.371280 0.344665 0.123 Uiso 1 1 calc R U . . .
H73C H 0.814748 0.327485 0.383623 0.123 Uiso 1 1 calc R U . . .
C71 C 0.8608(7) 0.4182(4) 0.5231(4) 0.088(2) Uani 1 1 d . . . . .
H71 H 0.819660 0.410209 0.558050 0.105 Uiso 1 1 calc R U . . .
C69 C 0.9841(8) 0.4790(3) 0.4650(5) 0.090(3) Uani 1 1 d . . . . .
H69 H 1.029495 0.514109 0.459652 0.108 Uiso 1 1 calc R U . . .
H1A H 0.386(4) 0.3199(18) 0.2852(18) 0.031(12) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O5 1.479(4) . ?
P1 O6 1.568(3) . ?
P1 C51 1.775(5) . ?
P1 H1A 1.25(4) . ?
O1 C1 1.424(5) . ?
O1 H1 0.8400 . ?
O3 C2 1.423(5) . ?
O3 C25 1.432(5) . ?
O6 C58 1.474(5) . ?
O4 C25 1.420(5) . ?
O4 C3 1.435(5) . ?
O2 C4 1.450(5) . ?
O2 H2 0.8400 . ?
C11 C10 1.345(7) . ?
C11 C12 1.400(7) . ?
C11 H11 0.9500 . ?
C32 C31 1.378(6) . ?
C32 C33 1.396(6) . ?
C32 H32 0.9500 . ?
C19 C18 1.407(7) . ?
C19 C20 1.416(7) . ?
C19 C24 1.431(7) . ?
C12 C13 1.350(6) . ?
C12 H12 0.9500 . ?
C50 C49 1.414(7) . ?
C50 C45 1.421(7) . ?
C50 C41 1.427(6) . ?
C42 C41 1.377(6) . ?
C42 C43 1.409(7) . ?
C42 H42 0.9500 . ?
C41 C4 1.546(6) . ?
C14 C9 1.415(6) . ?
C14 C13 1.419(6) . ?
C14 C5 1.440(6) . ?
C3 C2 1.538(6) . ?
C3 C4 1.557(6) . ?
C3 H3 1.0000 . ?
C6 C5 1.373(6) . ?
C6 C7 1.407(7) . ?
C6 H6 0.9500 . ?
C9 C8 1.406(7) . ?
C9 C10 1.413(6) . ?
C39 C38 1.374(6) . ?
C39 C40 1.430(6) . ?
C39 H39 0.9500 . ?
C31 C40 1.426(6) . ?
C31 C4 1.546(6) . ?
C13 H13 0.9500 . ?
C49 C48 1.366(7) . ?
C49 H49 0.9500 . ?
C40 C35 1.420(6) . ?
C38 C37 1.394(7) . ?
C38 H38 0.9500 . ?
C18 C17 1.347(7) . ?
C18 H18 0.9500 . ?
C43 C44 1.354(7) . ?
C43 H43 0.9500 . ?
C24 C23 1.423(7) . ?
C24 C15 1.445(6) . ?
C7 C8 1.347(7) . ?
C7 H7 0.9500 . ?
C58 C74 1.498(7) . ?
C58 C63 1.509(7) . ?
C58 C59 1.512(7) . ?
C10 H10 0.9500 . ?
C1 C5 1.536(6) . ?
C1 C15 1.554(6) . ?
C1 C2 1.560(6) . ?
C25 C26 1.499(6) . ?
C25 C30 1.515(6) . ?
C22 C23 1.367(7) . ?
C22 C21 1.395(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C37 C36 1.339(7) . ?
C37 H37 0.9500 . ?
C17 C16 1.393(7) . ?
C17 H17 0.9500 . ?
C34 C33 1.350(7) . ?
C34 C35 1.416(7) . ?
C34 H34 0.9500 . ?
C26 C27 1.526(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C8 H8 0.9500 . ?
C27 C28 1.520(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C51 C56 1.381(7) . ?
C51 C52 1.401(7) . ?
C28 C29 1.513(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C45 C46 1.416(7) . ?
C45 C44 1.419(7) . ?
C35 C36 1.424(7) . ?
C2 H2A 1.0000 . ?
C16 C15 1.374(7) . ?
C16 H16 0.9500 . ?
C29 C30 1.522(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C52 C53 1.368(7) . ?
C52 H52 0.9500 . ?
C33 H33 0.9500 . ?
C74 C62 1.533(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C36 H36 0.9500 . ?
C63 C64 1.529(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C44 H44 0.9500 . ?
C54 C55 1.375(7) . ?
C54 C53 1.387(7) . ?
C54 C57 1.499(8) . ?
C21 C20 1.346(8) . ?
C21 H21 0.9500 . ?
C67 C72 1.356(9) . ?
C67 C68 1.398(9) . ?
C67 C73 1.458(9) . ?
C66 C62 1.499(8) . ?
C66 C64 1.511(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C46 C47 1.354(8) . ?
C46 H46 0.9500 . ?
C59 C60 1.529(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C53 H53 0.9500 . ?
C55 C56 1.376(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C65 C64 1.513(8) . ?
C65 C60 1.514(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C20 H20 0.9500 . ?
C47 C48 1.398(8) . ?
C47 H47 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C48 H48 0.9500 . ?
C60 C61 1.521(8) . ?
C60 H60 1.0000 . ?
C72 C71 1.390(10) . ?
C72 H72 0.9500 . ?
C64 H64 1.0000 . ?
C62 C61 1.526(9) . ?
C62 H62 1.0000 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C68 C69 1.378(11) . ?
C68 H68 0.9500 . ?
C70 C69 1.355(12) . ?
C70 C71 1.377(11) . ?
C70 H70 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C71 H71 0.9500 . ?
C69 H69 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 P1 O6 116.8(2) . . ?
O5 P1 C51 112.7(2) . . ?
O6 P1 C51 108.1(2) . . ?
O5 P1 H1A 112.2(19) . . ?
O6 P1 H1A 94.7(19) . . ?
C51 P1 H1A 111(2) . . ?
C1 O1 H1 109.5 . . ?
C2 O3 C25 107.6(3) . . ?
C58 O6 P1 131.7(3) . . ?
C25 O4 C3 110.6(3) . . ?
C4 O2 H2 109.5 . . ?
C10 C11 C12 119.1(5) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C31 C32 C33 122.6(5) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C18 C19 C20 121.2(5) . . ?
C18 C19 C24 119.6(5) . . ?
C20 C19 C24 119.2(5) . . ?
C13 C12 C11 121.7(5) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C49 C50 C45 117.1(4) . . ?
C49 C50 C41 123.9(4) . . ?
C45 C50 C41 118.9(4) . . ?
C41 C42 C43 122.0(4) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C42 C41 C50 118.7(4) . . ?
C42 C41 C4 120.4(4) . . ?
C50 C41 C4 120.9(4) . . ?
C9 C14 C13 117.2(4) . . ?
C9 C14 C5 119.0(4) . . ?
C13 C14 C5 123.8(4) . . ?
O4 C3 C2 102.2(3) . . ?
O4 C3 C4 108.0(3) . . ?
C2 C3 C4 120.3(4) . . ?
O4 C3 H3 108.6 . . ?
C2 C3 H3 108.6 . . ?
C4 C3 H3 108.6 . . ?
C5 C6 C7 121.7(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 C14 119.6(4) . . ?
C10 C9 C14 119.7(4) . . ?
C38 C39 C40 120.4(4) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C32 C31 C40 118.0(4) . . ?
C32 C31 C4 117.8(4) . . ?
C40 C31 C4 124.2(4) . . ?
C12 C13 C14 120.9(5) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C48 C49 C50 121.5(5) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C35 C40 C31 118.9(4) . . ?
C35 C40 C39 116.9(4) . . ?
C31 C40 C39 124.2(4) . . ?
C39 C38 C37 121.8(5) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C17 C18 C19 120.7(5) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C44 C43 C42 120.2(5) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C23 C24 C19 116.3(4) . . ?
C23 C24 C15 124.9(4) . . ?
C19 C24 C15 118.7(4) . . ?
C8 C7 C6 120.3(5) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
O6 C58 C74 105.5(4) . . ?
O6 C58 C63 106.3(4) . . ?
C74 C58 C63 110.1(4) . . ?
O6 C58 C59 113.9(4) . . ?
C74 C58 C59 111.4(4) . . ?
C63 C58 C59 109.5(4) . . ?
C11 C10 C9 121.4(5) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
O1 C1 C5 103.1(3) . . ?
O1 C1 C15 110.5(4) . . ?
C5 C1 C15 113.0(4) . . ?
O1 C1 C2 105.9(3) . . ?
C5 C1 C2 112.6(4) . . ?
C15 C1 C2 111.1(4) . . ?
O4 C25 O3 105.2(3) . . ?
O4 C25 C26 110.5(4) . . ?
O3 C25 C26 107.7(3) . . ?
O4 C25 C30 109.1(4) . . ?
O3 C25 C30 111.7(4) . . ?
C26 C25 C30 112.5(4) . . ?
C6 C5 C14 118.5(4) . . ?
C6 C5 C1 121.8(4) . . ?
C14 C5 C1 119.6(4) . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 122.0(5) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C36 C37 C38 119.7(5) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C33 C34 C35 119.7(5) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C25 C26 C27 112.3(4) . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C7 C8 C9 120.9(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C28 C27 C26 110.8(4) . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C56 C51 C52 119.1(5) . . ?
C56 C51 P1 120.8(4) . . ?
C52 C51 P1 120.2(4) . . ?
C29 C28 C27 110.9(4) . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.0 . . ?
C46 C45 C44 120.4(5) . . ?
C46 C45 C50 119.7(5) . . ?
C44 C45 C50 119.9(4) . . ?
C34 C35 C40 120.3(4) . . ?
C34 C35 C36 119.6(4) . . ?
C40 C35 C36 120.1(4) . . ?
O3 C2 C3 102.0(3) . . ?
O3 C2 C1 108.6(3) . . ?
C3 C2 C1 118.4(4) . . ?
O3 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C15 C16 C17 123.1(5) . . ?
C15 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C28 C29 C30 111.7(4) . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C53 C52 C51 119.3(5) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C58 C74 C62 108.7(4) . . ?
C58 C74 H74A 110.0 . . ?
C62 C74 H74A 110.0 . . ?
C58 C74 H74B 110.0 . . ?
C62 C74 H74B 110.0 . . ?
H74A C74 H74B 108.3 . . ?
C37 C36 C35 121.2(5) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C58 C63 C64 109.2(4) . . ?
C58 C63 H63A 109.8 . . ?
C64 C63 H63A 109.8 . . ?
C58 C63 H63B 109.8 . . ?
C64 C63 H63B 109.8 . . ?
H63A C63 H63B 108.3 . . ?
C16 C15 C24 117.4(4) . . ?
C16 C15 C1 117.6(4) . . ?
C24 C15 C1 125.0(4) . . ?
C43 C44 C45 120.3(5) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C55 C54 C53 118.6(5) . . ?
C55 C54 C57 120.7(5) . . ?
C53 C54 C57 120.8(5) . . ?
C20 C21 C22 119.2(5) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C72 C67 C68 118.0(7) . . ?
C72 C67 C73 122.8(7) . . ?
C68 C67 C73 119.3(7) . . ?
C62 C66 C64 110.1(4) . . ?
C62 C66 H66A 109.6 . . ?
C64 C66 H66A 109.6 . . ?
C62 C66 H66B 109.6 . . ?
C64 C66 H66B 109.6 . . ?
H66A C66 H66B 108.2 . . ?
O2 C4 C31 105.9(3) . . ?
O2 C4 C41 107.0(3) . . ?
C31 C4 C41 115.9(4) . . ?
O2 C4 C3 105.0(3) . . ?
C31 C4 C3 110.5(4) . . ?
C41 C4 C3 111.7(4) . . ?
C47 C46 C45 121.1(5) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C58 C59 C60 107.6(4) . . ?
C58 C59 H59A 110.2 . . ?
C60 C59 H59A 110.2 . . ?
C58 C59 H59B 110.2 . . ?
C60 C59 H59B 110.2 . . ?
H59A C59 H59B 108.5 . . ?
C52 C53 C54 121.6(5) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C54 C55 C56 120.8(5) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C56 C51 120.5(5) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
C64 C65 C60 109.0(4) . . ?
C64 C65 H65A 109.9 . . ?
C60 C65 H65A 109.9 . . ?
C64 C65 H65B 109.9 . . ?
C60 C65 H65B 109.9 . . ?
H65A C65 H65B 108.3 . . ?
C21 C20 C19 122.4(5) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C46 C47 C48 119.8(5) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C25 C30 C29 111.1(4) . . ?
C25 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C25 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C49 C48 C47 120.7(5) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C65 C60 C61 110.1(4) . . ?
C65 C60 C59 109.9(5) . . ?
C61 C60 C59 110.1(5) . . ?
C65 C60 H60 108.9 . . ?
C61 C60 H60 108.9 . . ?
C59 C60 H60 108.9 . . ?
C67 C72 C71 122.2(7) . . ?
C67 C72 H72 118.9 . . ?
C71 C72 H72 118.9 . . ?
C66 C64 C65 109.4(5) . . ?
C66 C64 C63 109.2(5) . . ?
C65 C64 C63 109.2(5) . . ?
C66 C64 H64 109.7 . . ?
C65 C64 H64 109.7 . . ?
C63 C64 H64 109.7 . . ?
C66 C62 C61 109.6(5) . . ?
C66 C62 C74 110.1(5) . . ?
C61 C62 C74 108.7(5) . . ?
C66 C62 H62 109.5 . . ?
C61 C62 H62 109.5 . . ?
C74 C62 H62 109.5 . . ?
C60 C61 C62 108.5(4) . . ?
C60 C61 H61A 110.0 . . ?
C62 C61 H61A 110.0 . . ?
C60 C61 H61B 110.0 . . ?
C62 C61 H61B 110.0 . . ?
H61A C61 H61B 108.4 . . ?
C69 C68 C67 119.4(8) . . ?
C69 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
C69 C70 C71 118.5(8) . . ?
C69 C70 H70 120.7 . . ?
C71 C70 H70 120.7 . . ?
C67 C73 H73A 109.5 . . ?
C67 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C67 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C71 C72 119.4(8) . . ?
C70 C71 H71 120.3 . . ?
C72 C71 H71 120.3 . . ?
C70 C69 C68 122.4(8) . . ?
C70 C69 H69 118.8 . . ?
C68 C69 H69 118.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 P1 O6 C58 -67.2(5) . . . . ?
C51 P1 O6 C58 61.2(5) . . . . ?
C10 C11 C12 C13 0.8(7) . . . . ?
C43 C42 C41 C50 -0.1(6) . . . . ?
C43 C42 C41 C4 -176.8(4) . . . . ?
C49 C50 C41 C42 -176.4(4) . . . . ?
C45 C50 C41 C42 1.9(6) . . . . ?
C49 C50 C41 C4 0.2(7) . . . . ?
C45 C50 C41 C4 178.6(4) . . . . ?
C25 O4 C3 C2 -16.9(4) . . . . ?
C25 O4 C3 C4 -144.6(4) . . . . ?
C13 C14 C9 C8 -179.6(4) . . . . ?
C5 C14 C9 C8 0.7(6) . . . . ?
C13 C14 C9 C10 0.7(6) . . . . ?
C5 C14 C9 C10 -179.0(4) . . . . ?
C33 C32 C31 C40 0.2(7) . . . . ?
C33 C32 C31 C4 -179.3(4) . . . . ?
C11 C12 C13 C14 -0.5(7) . . . . ?
C9 C14 C13 C12 -0.3(7) . . . . ?
C5 C14 C13 C12 179.4(4) . . . . ?
C45 C50 C49 C48 1.2(7) . . . . ?
C41 C50 C49 C48 179.5(5) . . . . ?
C32 C31 C40 C35 0.1(6) . . . . ?
C4 C31 C40 C35 179.6(4) . . . . ?
C32 C31 C40 C39 179.6(4) . . . . ?
C4 C31 C40 C39 -0.8(7) . . . . ?
C38 C39 C40 C35 0.2(6) . . . . ?
C38 C39 C40 C31 -179.3(4) . . . . ?
C40 C39 C38 C37 -0.4(7) . . . . ?
C20 C19 C18 C17 179.9(5) . . . . ?
C24 C19 C18 C17 0.1(8) . . . . ?
C41 C42 C43 C44 -1.2(7) . . . . ?
C18 C19 C24 C23 178.0(4) . . . . ?
C20 C19 C24 C23 -1.8(7) . . . . ?
C18 C19 C24 C15 -3.6(7) . . . . ?
C20 C19 C24 C15 176.7(5) . . . . ?
C5 C6 C7 C8 2.8(8) . . . . ?
P1 O6 C58 C74 122.5(4) . . . . ?
P1 O6 C58 C63 -120.6(4) . . . . ?
P1 O6 C58 C59 0.1(7) . . . . ?
C12 C11 C10 C9 -0.4(7) . . . . ?
C8 C9 C10 C11 180.0(5) . . . . ?
C14 C9 C10 C11 -0.4(7) . . . . ?
C3 O4 C25 O3 -4.0(4) . . . . ?
C3 O4 C25 C26 -119.9(4) . . . . ?
C3 O4 C25 C30 116.0(4) . . . . ?
C2 O3 C25 O4 25.6(4) . . . . ?
C2 O3 C25 C26 143.4(4) . . . . ?
C2 O3 C25 C30 -92.6(4) . . . . ?
C7 C6 C5 C14 -1.9(7) . . . . ?
C7 C6 C5 C1 -178.0(4) . . . . ?
C9 C14 C5 C6 0.2(6) . . . . ?
C13 C14 C5 C6 -179.4(4) . . . . ?
C9 C14 C5 C1 176.4(4) . . . . ?
C13 C14 C5 C1 -3.3(6) . . . . ?
O1 C1 C5 C6 119.9(4) . . . . ?
C15 C1 C5 C6 -120.8(5) . . . . ?
C2 C1 C5 C6 6.1(6) . . . . ?
O1 C1 C5 C14 -56.2(5) . . . . ?
C15 C1 C5 C14 63.2(5) . . . . ?
C2 C1 C5 C14 -169.9(4) . . . . ?
C21 C22 C23 C24 0.4(8) . . . . ?
C19 C24 C23 C22 1.2(7) . . . . ?
C15 C24 C23 C22 -177.1(5) . . . . ?
C39 C38 C37 C36 0.1(8) . . . . ?
C19 C18 C17 C16 2.3(8) . . . . ?
O4 C25 C26 C27 -175.3(4) . . . . ?
O3 C25 C26 C27 70.4(5) . . . . ?
C30 C25 C26 C27 -53.1(5) . . . . ?
C6 C7 C8 C9 -1.8(8) . . . . ?
C10 C9 C8 C7 179.8(5) . . . . ?
C14 C9 C8 C7 0.1(7) . . . . ?
C25 C26 C27 C28 54.1(5) . . . . ?
O5 P1 C51 C56 -177.0(4) . . . . ?
O6 P1 C51 C56 52.3(5) . . . . ?
O5 P1 C51 C52 3.9(5) . . . . ?
O6 P1 C51 C52 -126.8(4) . . . . ?
C26 C27 C28 C29 -55.4(6) . . . . ?
C49 C50 C45 C46 -2.4(7) . . . . ?
C41 C50 C45 C46 179.2(4) . . . . ?
C49 C50 C45 C44 176.0(4) . . . . ?
C41 C50 C45 C44 -2.5(6) . . . . ?
C33 C34 C35 C40 0.4(7) . . . . ?
C33 C34 C35 C36 -179.8(5) . . . . ?
C31 C40 C35 C34 -0.4(6) . . . . ?
C39 C40 C35 C34 -180.0(4) . . . . ?
C31 C40 C35 C36 179.8(4) . . . . ?
C39 C40 C35 C36 0.2(6) . . . . ?
C25 O3 C2 C3 -35.3(4) . . . . ?
C25 O3 C2 C1 -161.1(3) . . . . ?
O4 C3 C2 O3 31.2(4) . . . . ?
C4 C3 C2 O3 150.7(4) . . . . ?
O4 C3 C2 C1 150.3(4) . . . . ?
C4 C3 C2 C1 -90.2(5) . . . . ?
O1 C1 C2 O3 -178.8(3) . . . . ?
C5 C1 C2 O3 -66.8(5) . . . . ?
C15 C1 C2 O3 61.1(5) . . . . ?
O1 C1 C2 C3 65.6(5) . . . . ?
C5 C1 C2 C3 177.6(4) . . . . ?
C15 C1 C2 C3 -54.5(5) . . . . ?
C18 C17 C16 C15 -1.3(7) . . . . ?
C27 C28 C29 C30 56.3(5) . . . . ?
C56 C51 C52 C53 -3.3(7) . . . . ?
P1 C51 C52 C53 175.9(4) . . . . ?
C35 C34 C33 C32 -0.1(7) . . . . ?
C31 C32 C33 C34 -0.2(8) . . . . ?
O6 C58 C74 C62 174.7(5) . . . . ?
C63 C58 C74 C62 60.4(6) . . . . ?
C59 C58 C74 C62 -61.3(6) . . . . ?
C38 C37 C36 C35 0.3(8) . . . . ?
C34 C35 C36 C37 179.7(5) . . . . ?
C40 C35 C36 C37 -0.5(7) . . . . ?
O6 C58 C63 C64 -174.7(4) . . . . ?
C74 C58 C63 C64 -61.0(6) . . . . ?
C59 C58 C63 C64 61.8(5) . . . . ?
C17 C16 C15 C24 -2.2(7) . . . . ?
C17 C16 C15 C1 176.0(4) . . . . ?
C23 C24 C15 C16 -177.2(4) . . . . ?
C19 C24 C15 C16 4.5(7) . . . . ?
C23 C24 C15 C1 4.7(7) . . . . ?
C19 C24 C15 C1 -173.5(4) . . . . ?
O1 C1 C15 C16 -21.8(6) . . . . ?
C5 C1 C15 C16 -136.7(4) . . . . ?
C2 C1 C15 C16 95.5(5) . . . . ?
O1 C1 C15 C24 156.3(4) . . . . ?
C5 C1 C15 C24 41.3(6) . . . . ?
C2 C1 C15 C24 -86.4(5) . . . . ?
C42 C43 C44 C45 0.6(7) . . . . ?
C46 C45 C44 C43 179.6(4) . . . . ?
C50 C45 C44 C43 1.2(7) . . . . ?
C23 C22 C21 C20 -1.5(8) . . . . ?
C32 C31 C4 O2 -19.1(5) . . . . ?
C40 C31 C4 O2 161.4(4) . . . . ?
C32 C31 C4 C41 -137.5(4) . . . . ?
C40 C31 C4 C41 42.9(6) . . . . ?
C32 C31 C4 C3 94.1(5) . . . . ?
C40 C31 C4 C3 -85.5(5) . . . . ?
C42 C41 C4 O2 110.1(4) . . . . ?
C50 C41 C4 O2 -66.5(5) . . . . ?
C42 C41 C4 C31 -132.1(4) . . . . ?
C50 C41 C4 C31 51.4(6) . . . . ?
C42 C41 C4 C3 -4.3(6) . . . . ?
C50 C41 C4 C3 179.2(4) . . . . ?
O4 C3 C4 O2 -176.5(3) . . . . ?
C2 C3 C4 O2 67.0(5) . . . . ?
O4 C3 C4 C31 69.7(4) . . . . ?
C2 C3 C4 C31 -46.7(5) . . . . ?
O4 C3 C4 C41 -60.9(4) . . . . ?
C2 C3 C4 C41 -177.4(4) . . . . ?
C44 C45 C46 C47 -176.6(5) . . . . ?
C50 C45 C46 C47 1.7(8) . . . . ?
O6 C58 C59 C60 179.4(4) . . . . ?
C74 C58 C59 C60 60.3(6) . . . . ?
C63 C58 C59 C60 -61.7(6) . . . . ?
C51 C52 C53 C54 0.6(7) . . . . ?
C55 C54 C53 C52 2.3(8) . . . . ?
C57 C54 C53 C52 -176.8(5) . . . . ?
C53 C54 C55 C56 -2.6(8) . . . . ?
C57 C54 C55 C56 176.5(5) . . . . ?
C54 C55 C56 C51 -0.1(9) . . . . ?
C52 C51 C56 C55 3.0(8) . . . . ?
P1 C51 C56 C55 -176.1(4) . . . . ?
C22 C21 C20 C19 0.9(9) . . . . ?
C18 C19 C20 C21 -179.0(5) . . . . ?
C24 C19 C20 C21 0.7(8) . . . . ?
C45 C46 C47 C48 0.2(8) . . . . ?
O4 C25 C30 C29 175.8(4) . . . . ?
O3 C25 C30 C29 -68.3(5) . . . . ?
C26 C25 C30 C29 52.9(5) . . . . ?
C28 C29 C30 C25 -54.6(5) . . . . ?
C50 C49 C48 C47 0.8(8) . . . . ?
C46 C47 C48 C49 -1.5(9) . . . . ?
C64 C65 C60 C61 60.5(6) . . . . ?
C64 C65 C60 C59 -61.0(6) . . . . ?
C58 C59 C60 C65 61.5(6) . . . . ?
C58 C59 C60 C61 -60.0(6) . . . . ?
C68 C67 C72 C71 -0.3(10) . . . . ?
C73 C67 C72 C71 178.2(6) . . . . ?
C62 C66 C64 C65 60.4(6) . . . . ?
C62 C66 C64 C63 -59.0(6) . . . . ?
C60 C65 C64 C66 -59.9(6) . . . . ?
C60 C65 C64 C63 59.6(6) . . . . ?
C58 C63 C64 C66 59.4(6) . . . . ?
C58 C63 C64 C65 -60.2(6) . . . . ?
C64 C66 C62 C61 -60.3(6) . . . . ?
C64 C66 C62 C74 59.3(6) . . . . ?
C58 C74 C62 C66 -59.5(6) . . . . ?
C58 C74 C62 C61 60.6(6) . . . . ?
C65 C60 C61 C62 -59.9(6) . . . . ?
C59 C60 C61 C62 61.5(6) . . . . ?
C66 C62 C61 C60 59.5(6) . . . . ?
C74 C62 C61 C60 -60.9(6) . . . . ?
C72 C67 C68 C69 0.3(10) . . . . ?
C73 C67 C68 C69 -178.3(6) . . . . ?
C69 C70 C71 C72 3.5(11) . . . . ?
C67 C72 C71 C70 -1.6(11) . . . . ?
C71 C70 C69 C68 -3.6(12) . . . . ?
C67 C68 C69 C70 1.7(11) . . . . ?

_refine_diff_density_max         0.230
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_shelx_CCDC9
_database_code_depnum_ccdc_archive 'CCDC 2143604'
loop_
_audit_author_name
_audit_author_address
'Tamas Holczbauer'
;Research Centre for Natural Sciences
Hungary
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
c-hexyl phenyl-H-phosphinate and 
((2R,3R)-1,4-dioxaspiro[4.5]decane-2,3-diyl)
bis(di(naphthalen-1-yl)methanol)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C50 H42 O4, C12 H17 O2 P, C7 H8
;
_chemical_formula_sum            'C68.53 H66.47 O6 P'
_chemical_formula_weight         1017.04
# start Validation Reply Form
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The very high angle data were weak. 
A full set of data was collected, however 
the very high angle data was poor and was omitted.
;
_vrf_RINTA01_shelx               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The very high angle data were weak.
;
_vrf_PLAT089_shelx               
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........ 5.22 Note
RESPONSE: see answer THETM01 above
;
_vrf_PLAT340_shelx               
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01145 Ang.
RESPONSE: 
Crystal was weakly diffracted. Disorder region is observed.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 15 Note
RESPONSE:
These low angle reflections are probably missing due to the beamstop.
;
# end Validation Reply Form
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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.2836(19)
_cell_length_b                   23.126(4)
_cell_length_c                   23.684(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5632.6(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    126744
_cell_measurement_theta_min      3.185
_cell_measurement_theta_max      27.46

_exptl_crystal_description       chunk
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             2163
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.102
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.990194
_exptl_absorpt_correction_T_max  0.996229
_exptl_absorpt_process_details   
;
T.Higashi, Numerical Absorption Correction, NUMABS, 2002
T.Higashi, Empirical Absorption Correction, 2001
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_radiation_detector       RX
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            192117
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.1849
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.124
_diffrn_reflns_theta_max         21.491
_diffrn_reflns_theta_full        21.491
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6451
_reflns_number_gt                5814
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_cell_refinement       
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_data_reduction        
;
RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)
;

_computing_structure_solution    
;
  Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.
;

_computing_structure_refinement  
;
SHELXL-2018/3 (Sheldrick, 2018)
;

_computing_molecular_graphics    
;
Spek, A.L. (2003). J.Appl.Cryst. 36,7-13.

Olex2 1.3 (Dolomanov et al., 2009)
;

_computing_publication_material  
;
C. F. Macrae, J. Appl. Cryst., 41, 466-470, 2008

Olex2 1.3 (Dolomanov et al., 2009)
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+2.3001P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1940 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.17(7)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         6451
_refine_ls_number_parameters     696
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.1398
_refine_ls_wR_factor_gt          0.1359
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.1351(2) 0.62674(9) 0.82336(8) 0.0609(6) Uani 1 1 d . . . . .
H1A H 0.070(6) 0.664(2) 0.791(2) 0.050(18) Uiso 1 1 d . . . . .
O3 O 0.4855(4) 0.77662(18) 0.61865(18) 0.0448(12) Uani 1 1 d . . . . .
O4 O 0.3093(5) 0.71812(19) 0.60664(18) 0.0514(13) Uani 1 1 d . . . . .
O2 O 0.4211(4) 0.6127(2) 0.71338(19) 0.0506(13) Uani 1 1 d . . . . .
H2 H 0.363361 0.607890 0.738033 0.076 Uiso 1 1 calc R U . . .
O1 O 0.6198(5) 0.68455(19) 0.73188(19) 0.0510(12) Uani 1 1 d . . . . .
H1 H 0.556415 0.662069 0.727528 0.076 Uiso 1 1 calc R U . . .
O5 O 0.2734(6) 0.6151(3) 0.80705(19) 0.0761(17) Uani 1 1 d . . . . .
C35 C 0.4784(7) 0.5554(3) 0.5168(3) 0.0451(18) Uani 1 1 d . . . . .
C8 C 0.3649(8) 0.8433(4) 0.8267(3) 0.067(2) Uani 1 1 d . . . . .
H8 H 0.316650 0.864243 0.854180 0.081 Uiso 1 1 calc R U . . .
C1 C 0.5915(7) 0.7396(3) 0.7049(3) 0.0438(18) Uani 1 1 d . . . . .
C21 C 1.0150(8) 0.7805(3) 0.8242(4) 0.058(2) Uani 1 1 d . . . . .
H21 H 1.078974 0.783157 0.852987 0.070 Uiso 1 1 calc R U . . .
O6 O 0.1130(6) 0.6592(2) 0.8815(2) 0.0726(16) Uani 1 1 d . . . . .
C20 C 1.0453(7) 0.7940(3) 0.7697(3) 0.052(2) Uani 1 1 d . . . . .
H20 H 1.130591 0.807003 0.760968 0.063 Uiso 1 1 calc R U . . .
C19 C 0.9513(7) 0.7892(3) 0.7253(3) 0.0468(19) Uani 1 1 d . . . . .
C3 C 0.3759(7) 0.6975(3) 0.6564(3) 0.0420(17) Uani 1 1 d . . . . .
H3 H 0.333361 0.714943 0.690300 0.050 Uiso 1 1 calc R U . . .
C17 C 0.8969(8) 0.7979(3) 0.6265(3) 0.055(2) Uani 1 1 d . . . . .
H17 H 0.920778 0.807919 0.589054 0.066 Uiso 1 1 calc R U . . .
C40 C 0.3989(8) 0.5854(3) 0.5569(3) 0.053(2) Uani 1 1 d . . . . .
C6 C 0.4463(7) 0.7524(3) 0.7903(3) 0.057(2) Uani 1 1 d . . . . .
H6 H 0.451110 0.711534 0.793489 0.068 Uiso 1 1 calc R U . . .
C13 C 0.5572(7) 0.8758(3) 0.6964(3) 0.053(2) Uani 1 1 d . . . . .
H13 H 0.606171 0.856836 0.667851 0.063 Uiso 1 1 calc R U . . .
C25 C 0.3779(7) 0.7654(3) 0.5814(3) 0.0443(17) Uani 1 1 d . . . . .
C50 C 0.1830(7) 0.5489(3) 0.6665(3) 0.0453(18) Uani 1 1 d . . . . .
C41 C 0.2162(7) 0.6104(3) 0.6639(3) 0.0416(17) Uani 1 1 d . . . . .
C7 C 0.3735(7) 0.7844(4) 0.8312(3) 0.064(2) Uani 1 1 d . . . . .
H7 H 0.331258 0.764829 0.861356 0.077 Uiso 1 1 calc R U . . .
C24 C 0.8223(7) 0.7704(3) 0.7383(3) 0.0452(18) Uani 1 1 d . . . . .
C4 C 0.3598(7) 0.6295(3) 0.6596(3) 0.0443(18) Uani 1 1 d . . . . .
C16 C 0.7693(8) 0.7772(3) 0.6376(3) 0.0495(19) Uani 1 1 d . . . . .
H16 H 0.710075 0.772158 0.607268 0.059 Uiso 1 1 calc R U . . .
C29 C 0.3612(8) 0.8696(3) 0.5467(3) 0.059(2) Uani 1 1 d . . . . .
H29A H 0.438421 0.882919 0.568036 0.071 Uiso 1 1 calc R U . . .
H29B H 0.300103 0.902537 0.543432 0.071 Uiso 1 1 calc R U . . .
C33 C 0.6495(8) 0.5487(3) 0.5888(3) 0.055(2) Uani 1 1 d . . . . .
H33 H 0.733585 0.536469 0.600336 0.066 Uiso 1 1 calc R U . . .
C45 C 0.0478(8) 0.5335(3) 0.6705(3) 0.0516(19) Uani 1 1 d . . . . .
C12 C 0.5437(8) 0.9359(3) 0.6946(3) 0.062(2) Uani 1 1 d . . . . .
H12 H 0.582643 0.956700 0.664402 0.075 Uiso 1 1 calc R U . . .
C47 C 0.1047(10) 0.4315(4) 0.6709(4) 0.073(2) Uani 1 1 d . . . . .
H47 H 0.078964 0.392020 0.670702 0.087 Uiso 1 1 calc R U . . .
C9 C 0.4265(7) 0.8742(4) 0.7819(3) 0.058(2) Uani 1 1 d . . . . .
C15 C 0.7299(7) 0.7641(3) 0.6926(3) 0.0425(18) Uani 1 1 d . . . . .
C28 C 0.4031(8) 0.8496(3) 0.4871(3) 0.067(2) Uani 1 1 d . . . . .
H28A H 0.324945 0.840332 0.464451 0.080 Uiso 1 1 calc R U . . .
H28B H 0.450275 0.881356 0.467949 0.080 Uiso 1 1 calc R U . . .
C5 C 0.5109(7) 0.7801(3) 0.7455(3) 0.0498(19) Uani 1 1 d . . . . .
C44 C -0.0485(8) 0.5772(3) 0.6750(3) 0.054(2) Uani 1 1 d . . . . .
H44 H -0.137260 0.566620 0.678770 0.065 Uiso 1 1 calc R U . . .
C42 C 0.1178(8) 0.6514(3) 0.6675(3) 0.0489(18) Uani 1 1 d . . . . .
H42 H 0.139560 0.691253 0.665723 0.059 Uiso 1 1 calc R U . . .
C18 C 0.9847(8) 0.8034(3) 0.6687(3) 0.0527(19) Uani 1 1 d . . . . .
H18 H 1.069747 0.816951 0.660394 0.063 Uiso 1 1 calc R U . . .
C23 C 0.7946(8) 0.7576(3) 0.7967(3) 0.053(2) Uani 1 1 d . . . . .
H23 H 0.709647 0.745575 0.807121 0.064 Uiso 1 1 calc R U . . .
C27 C 0.4911(8) 0.7962(3) 0.4907(3) 0.059(2) Uani 1 1 d . . . . .
H27A H 0.513630 0.783225 0.452078 0.071 Uiso 1 1 calc R U . . .
H27B H 0.572783 0.806566 0.510323 0.071 Uiso 1 1 calc R U . . .
C46 C 0.0147(9) 0.4736(3) 0.6725(3) 0.064(2) Uani 1 1 d . . . . .
H46 H -0.074443 0.463096 0.674993 0.077 Uiso 1 1 calc R U . . .
C32 C 0.5697(7) 0.5794(3) 0.6265(3) 0.0504(19) Uani 1 1 d . . . . .
H32 H 0.602381 0.587872 0.663094 0.060 Uiso 1 1 calc R U . . .
C39 C 0.2703(7) 0.6052(3) 0.5365(3) 0.054(2) Uani 1 1 d . . . . .
H39 H 0.213692 0.626956 0.560017 0.065 Uiso 1 1 calc R U . . .
C22 C 0.8877(8) 0.7625(3) 0.8370(3) 0.056(2) Uani 1 1 d . . . . .
H22 H 0.866287 0.753443 0.875043 0.067 Uiso 1 1 calc R U . . .
C11 C 0.4748(9) 0.9664(4) 0.7358(4) 0.073(2) Uani 1 1 d . . . . .
H11 H 0.468476 1.007318 0.734431 0.087 Uiso 1 1 calc R U . . .
C31 C 0.4441(7) 0.5979(3) 0.6126(3) 0.049(2) Uani 1 1 d . . . . .
C38 C 0.2359(9) 0.5909(3) 0.4818(3) 0.067(2) Uani 1 1 d . . . . .
H38 H 0.153088 0.603103 0.468674 0.080 Uiso 1 1 calc R U . . .
C37 C 0.3151(9) 0.5595(4) 0.4443(3) 0.071(2) Uani 1 1 d . . . . .
H37 H 0.285374 0.549994 0.407454 0.085 Uiso 1 1 calc R U . . .
C14 C 0.4986(7) 0.8421(3) 0.7406(3) 0.0480(19) Uani 1 1 d . . . . .
C10 C 0.4166(8) 0.9356(4) 0.7780(4) 0.069(2) Uani 1 1 d . . . . .
H10 H 0.367829 0.955774 0.805827 0.083 Uiso 1 1 calc R U . . .
C43 C -0.0147(8) 0.6351(3) 0.6739(3) 0.0540(19) Uani 1 1 d . . . . .
H43 H -0.080014 0.663946 0.677464 0.065 Uiso 1 1 calc R U . . .
C26 C 0.4250(8) 0.7467(3) 0.5222(3) 0.054(2) Uani 1 1 d . . . . .
H26A H 0.486918 0.714192 0.526168 0.064 Uiso 1 1 calc R U . . .
H26B H 0.349738 0.732897 0.499943 0.064 Uiso 1 1 calc R U . . .
C52 C 0.0936(9) 0.5079(4) 0.8109(3) 0.061(2) Uani 1 1 d . . . . .
H52 H 0.183166 0.505387 0.801281 0.073 Uiso 1 1 calc R U . . .
C34 C 0.6059(8) 0.5364(3) 0.5349(3) 0.063(2) Uani 1 1 d . . . . .
H34 H 0.659790 0.515317 0.509661 0.075 Uiso 1 1 calc R U . . .
C56 C -0.0919(10) 0.5651(4) 0.8375(4) 0.081(3) Uani 1 1 d . . . . .
H56 H -0.130718 0.601209 0.846698 0.098 Uiso 1 1 calc R U . . .
C51 C 0.0396(8) 0.5618(3) 0.8249(3) 0.0540(19) Uani 1 1 d . . . . .
C57 C 0.1545(9) 0.6355(4) 0.9370(3) 0.071(2) Uani 1 1 d . . . . .
H57 H 0.194528 0.596373 0.932263 0.085 Uiso 1 1 calc R U . . .
C48 C 0.2387(9) 0.4464(3) 0.6696(3) 0.068(2) Uani 1 1 d . . . . .
H48 H 0.302889 0.416851 0.670787 0.081 Uiso 1 1 calc R U . . .
C49 C 0.2758(8) 0.5036(3) 0.6667(3) 0.0501(19) Uani 1 1 d . . . . .
H49 H 0.365671 0.512808 0.664740 0.060 Uiso 1 1 calc R U . . .
C55 C -0.1666(10) 0.5146(6) 0.8366(4) 0.098(3) Uani 1 1 d . . . . .
H55 H -0.256723 0.516748 0.845107 0.118 Uiso 1 1 calc R U . . .
C53 C 0.0180(14) 0.4582(4) 0.8108(4) 0.085(3) Uani 1 1 d . . . . .
H53 H 0.056073 0.421897 0.801961 0.103 Uiso 1 1 calc R U . . .
C2 C 0.5136(7) 0.7249(3) 0.6496(3) 0.0464(18) Uani 1 1 d . . . . .
H2A H 0.567861 0.698929 0.625489 0.056 Uiso 1 1 calc R U . . .
C30 C 0.2952(7) 0.8199(3) 0.5789(3) 0.0520(19) Uani 1 1 d . . . . .
H30A H 0.275991 0.832839 0.617899 0.062 Uiso 1 1 calc R U . . .
H30B H 0.211417 0.810724 0.560379 0.062 Uiso 1 1 calc R U . . .
C36 C 0.4337(8) 0.5432(4) 0.4619(3) 0.064(2) Uani 1 1 d . . . . .
H36 H 0.488936 0.522863 0.436667 0.076 Uiso 1 1 calc R U . . .
C54 C -0.1124(14) 0.4617(5) 0.8235(4) 0.096(3) Uani 1 1 d . . . . .
H54 H -0.164789 0.427918 0.823206 0.115 Uiso 1 1 calc R U . . .
C58 C 0.2540(10) 0.6784(6) 0.9615(4) 0.108(4) Uani 1 1 d . . . . .
H58A H 0.334731 0.676526 0.938736 0.130 Uiso 1 1 calc R U . . .
H58B H 0.218756 0.718108 0.958078 0.130 Uiso 1 1 calc R U . . .
C59 C 0.2857(12) 0.6674(6) 1.0197(4) 0.132(5) Uani 1 1 d . . . . .
H59A H 0.344449 0.698175 1.033708 0.159 Uiso 1 1 calc R U . . .
H59B H 0.331977 0.630048 1.022740 0.159 Uiso 1 1 calc R U . . .
C61 C 0.0708(14) 0.6190(6) 1.0346(4) 0.144(5) Uani 1 1 d . . . . .
H61A H 0.114466 0.580886 1.036554 0.173 Uiso 1 1 calc R U . . .
H61B H -0.008768 0.617278 1.058077 0.173 Uiso 1 1 calc R U . . .
C60 C 0.1612(12) 0.6657(5) 1.0569(4) 0.117(4) Uani 1 1 d . . . . .
H60A H 0.184920 0.657208 1.096581 0.140 Uiso 1 1 calc R U . . .
H60B H 0.116929 0.703670 1.055814 0.140 Uiso 1 1 calc R U . . .
C62 C 0.0357(10) 0.6323(5) 0.9753(4) 0.106(4) Uani 1 1 d . . . . .
H62A H -0.010961 0.669696 0.974032 0.127 Uiso 1 1 calc R U . . .
H62B H -0.023949 0.602027 0.961027 0.127 Uiso 1 1 calc R U . . .
C68A C 0.658(2) 0.6388(9) 0.9404(10) 0.078(13) Uiso 0.3333 1 d G . P A 1
H68A H 0.714704 0.671094 0.943334 0.093 Uiso 0.3333 1 calc R U P A 1
C63A C 0.640(2) 0.6024(11) 0.9864(8) 0.074(11) Uiso 0.3333 1 d DG . P A 1
C64A C 0.557(3) 0.5551(11) 0.9821(8) 0.081(14) Uiso 0.3333 1 d G . P A 1
H64A H 0.544710 0.530273 1.013541 0.098 Uiso 0.3333 1 calc R U P A 1
C65A C 0.492(2) 0.5442(10) 0.9316(10) 0.091(11) Uiso 0.3333 1 d G . P A 1
H65A H 0.435903 0.511856 0.928653 0.109 Uiso 0.3333 1 calc R U P A 1
C66A C 0.511(2) 0.5805(11) 0.8856(7) 0.095(10) Uiso 0.3333 1 d G . P A 1
H66A H 0.466495 0.573056 0.851105 0.114 Uiso 0.3333 1 calc R U P A 1
C67A C 0.593(2) 0.6278(10) 0.8899(8) 0.063(9) Uiso 0.3333 1 d G . P A 1
H67A H 0.605895 0.652676 0.858444 0.075 Uiso 0.3333 1 calc R U P A 1
C69A C 0.695(4) 0.6167(19) 1.0443(12) 0.138(14) Uiso 0.3333 1 d D . P A 1
H69A H 0.765568 0.589661 1.053284 0.206 Uiso 0.3333 1 calc R U P A 1
H69B H 0.626395 0.613354 1.072749 0.206 Uiso 0.3333 1 calc R U P A 1
H69C H 0.729155 0.656288 1.044158 0.206 Uiso 0.3333 1 calc R U P A 1
C68B C 0.621(4) 0.6086(16) 1.0043(14) 0.059(15) Uiso 0.2 1 d DG . P B 2
H68B H 0.641213 0.605767 1.043406 0.071 Uiso 0.2 1 calc R U P B 2
C63B C 0.545(4) 0.5665(14) 0.9787(12) 0.08(2) Uiso 0.2 1 d DG . P B 2
C64B C 0.516(4) 0.5707(15) 0.9215(12) 0.06(3) Uiso 0.2 1 d DG . P B 2
H64B H 0.463503 0.541888 0.903980 0.067 Uiso 0.2 1 calc R U P B 2
C65B C 0.563(5) 0.6169(17) 0.8900(12) 0.19(6) Uiso 0.2 1 d G . P B 2
H65B H 0.542537 0.619721 0.850990 0.223 Uiso 0.2 1 calc R U P B 2
C66B C 0.639(5) 0.6590(15) 0.9157(19) 0.067(15) Uiso 0.2 1 d G . P B 2
H66B H 0.670910 0.690576 0.894208 0.081 Uiso 0.2 1 calc R U P B 2
C67B C 0.668(4) 0.6548(15) 0.973(2) 0.16(3) Uiso 0.2 1 d G . P B 2
H67B H 0.720248 0.683601 0.990416 0.189 Uiso 0.2 1 calc R U P B 2
C69B C 0.498(5) 0.5121(17) 1.0129(17) 0.089(18) Uiso 0.2 1 d D . P B 2
H69D H 0.430571 0.523772 1.039944 0.133 Uiso 0.2 1 calc R U P B 2
H69E H 0.571410 0.495156 1.033211 0.133 Uiso 0.2 1 calc R U P B 2
H69F H 0.461571 0.483399 0.986743 0.133 Uiso 0.2 1 calc R U P B 2
C65C C 0.619(3) 0.5759(15) 1.0334(10) 0.081(13) Uiso 0.25 1 d G . P C 3
H65C H 0.655331 0.578537 1.070180 0.097 Uiso 0.25 1 calc R U P C 3
C66C C 0.536(3) 0.5305(12) 1.0199(10) 0.055(10) Uiso 0.25 1 d G . P C 3
H66C H 0.515378 0.502200 1.047537 0.066 Uiso 0.25 1 calc R U P C 3
C67C C 0.483(3) 0.5266(11) 0.9660(11) 0.086(12) Uiso 0.25 1 d G . P C 3
H67C H 0.426338 0.495635 0.956842 0.103 Uiso 0.25 1 calc R U P C 3
C68C C 0.513(4) 0.5681(14) 0.9256(10) 0.12(6) Uiso 0.25 1 d DG . P C 3
H68C H 0.477251 0.565408 0.888790 0.145 Uiso 0.25 1 calc R U P C 3
C63C C 0.597(3) 0.6134(12) 0.9391(12) 0.063(12) Uiso 0.25 1 d DG . P C 3
C64C C 0.649(3) 0.6173(13) 0.9929(13) 0.09(2) Uiso 0.25 1 d DG . P C 3
H64C H 0.706244 0.648311 1.002127 0.104 Uiso 0.25 1 calc R U P C 3
C69C C 0.623(4) 0.6623(15) 0.8954(15) 0.074(13) Uiso 0.25 1 d D . P C 3
H69G H 0.658272 0.645415 0.860647 0.112 Uiso 0.25 1 calc R U P C 3
H69H H 0.685637 0.689815 0.911094 0.112 Uiso 0.25 1 calc R U P C 3
H69I H 0.541377 0.682417 0.886803 0.112 Uiso 0.25 1 calc R U P C 3
C65D C 0.669(7) 0.641(3) 1.012(3) 0.12(3) Uiso 0.15 1 d G . P D 4
H65D H 0.714229 0.670648 1.032751 0.155 Uiso 0.15 1 calc R U P D 4
C66D C 0.621(9) 0.593(3) 1.041(2) 0.16(5) Uiso 0.15 1 d G . P D 4
H66D H 0.632975 0.589751 1.080471 0.206 Uiso 0.15 1 calc R U P D 4
C67D C 0.556(8) 0.550(3) 1.011(3) 0.14(4) Uiso 0.15 1 d G . P D 4
H67D H 0.522602 0.517519 1.030570 0.183 Uiso 0.15 1 calc R U P D 4
C68D C 0.538(6) 0.556(2) 0.953(3) 0.09(2) Uiso 0.15 1 d G . P D 4
H68D H 0.493484 0.526182 0.932949 0.118 Uiso 0.15 1 calc R U P D 4
C63D C 0.587(6) 0.604(2) 0.925(2) 0.09(3) Uiso 0.15 1 d G . P D 4
C64D C 0.652(5) 0.646(2) 0.955(3) 0.06(2) Uiso 0.15 1 d G . P D 4
H64D H 0.685111 0.679311 0.935129 0.077 Uiso 0.15 1 calc R U P D 4
C69D C 0.561(6) 0.607(3) 0.870(3) 0.061(17) Uiso 0.15 1 d . . P D 4
H69J H 0.579599 0.569390 0.852575 0.079 Uiso 0.15 1 calc R U P D 4
H69K H 0.615529 0.636718 0.853158 0.079 Uiso 0.15 1 calc R U P D 4
H69L H 0.469197 0.616490 0.864931 0.079 Uiso 0.15 1 calc R U P D 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O5 1.499(6) . ?
P1 O6 1.584(5) . ?
P1 C51 1.795(8) . ?
P1 H1A 1.32(6) . ?
O3 C2 1.432(7) . ?
O3 C25 1.439(8) . ?
O4 C25 1.432(7) . ?
O4 C3 1.443(7) . ?
O2 C4 1.474(8) . ?
O2 H2 0.8400 . ?
O1 C1 1.454(7) . ?
O1 H1 0.8400 . ?
C35 C36 1.407(9) . ?
C35 C40 1.432(10) . ?
C35 C34 1.447(10) . ?
C8 C7 1.371(11) . ?
C8 C9 1.427(11) . ?
C8 H8 0.9500 . ?
C1 C15 1.560(10) . ?
C1 C2 1.573(9) . ?
C1 C5 1.577(9) . ?
C21 C20 1.363(10) . ?
C21 C22 1.408(11) . ?
C21 H21 0.9500 . ?
O6 C57 1.487(9) . ?
C20 C19 1.431(9) . ?
C20 H20 0.9500 . ?
C19 C18 1.423(10) . ?
C19 C24 1.429(10) . ?
C3 C2 1.559(9) . ?
C3 C4 1.583(9) . ?
C3 H3 1.0000 . ?
C17 C18 1.352(10) . ?
C17 C16 1.421(10) . ?
C17 H17 0.9500 . ?
C40 C31 1.430(10) . ?
C40 C39 1.480(10) . ?
C6 C5 1.406(10) . ?
C6 C7 1.430(10) . ?
C6 H6 0.9500 . ?
C13 C12 1.398(10) . ?
C13 C14 1.438(10) . ?
C13 H13 0.9500 . ?
C25 C30 1.522(9) . ?
C25 C26 1.544(9) . ?
C50 C49 1.418(9) . ?
C50 C45 1.438(10) . ?
C50 C41 1.464(9) . ?
C41 C42 1.389(9) . ?
C41 C4 1.545(10) . ?
C7 H7 0.9500 . ?
C24 C23 1.442(9) . ?
C24 C15 1.448(9) . ?
C4 C31 1.588(9) . ?
C16 C15 1.396(9) . ?
C16 H16 0.9500 . ?
C29 C30 1.537(9) . ?
C29 C28 1.547(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C33 C34 1.383(10) . ?
C33 C32 1.405(10) . ?
C33 H33 0.9500 . ?
C45 C44 1.420(10) . ?
C45 C46 1.427(10) . ?
C12 C11 1.396(11) . ?
C12 H12 0.9500 . ?
C47 C46 1.345(11) . ?
C47 C48 1.420(11) . ?
C47 H47 0.9500 . ?
C9 C10 1.427(11) . ?
C9 C14 1.434(10) . ?
C28 C27 1.535(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C5 C14 1.445(10) . ?
C44 C43 1.382(10) . ?
C44 H44 0.9500 . ?
C42 C43 1.422(10) . ?
C42 H42 0.9500 . ?
C18 H18 0.9500 . ?
C23 C22 1.356(10) . ?
C23 H23 0.9500 . ?
C27 C26 1.525(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C46 H46 0.9500 . ?
C32 C31 1.399(10) . ?
C32 H32 0.9500 . ?
C39 C38 1.382(10) . ?
C39 H39 0.9500 . ?
C22 H22 0.9500 . ?
C11 C10 1.366(12) . ?
C11 H11 0.9500 . ?
C38 C37 1.407(11) . ?
C38 H38 0.9500 . ?
C37 C36 1.343(10) . ?
C37 H37 0.9500 . ?
C10 H10 0.9500 . ?
C43 H43 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C52 C53 1.387(12) . ?
C52 C51 1.406(10) . ?
C52 H52 0.9500 . ?
C34 H34 0.9500 . ?
C56 C51 1.387(11) . ?
C56 C55 1.398(13) . ?
C56 H56 0.9500 . ?
C57 C62 1.524(12) . ?
C57 C58 1.539(12) . ?
C57 H57 1.0000 . ?
C48 C49 1.378(10) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C55 C54 1.379(14) . ?
C55 H55 0.9500 . ?
C53 C54 1.377(14) . ?
C53 H53 0.9500 . ?
C2 H2A 1.0000 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C36 H36 0.9500 . ?
C54 H54 0.9500 . ?
C58 C59 1.440(13) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.555(15) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C61 C62 1.483(14) . ?
C61 C60 1.519(14) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C68A C63A 1.3900 . ?
C68A C67A 1.3900 . ?
C68A H68A 0.9500 . ?
C63A C64A 1.3900 . ?
C63A C69A 1.52(2) . ?
C64A C65A 1.3900 . ?
C64A H64A 0.9500 . ?
C65A C66A 1.3900 . ?
C65A H65A 0.9500 . ?
C66A C67A 1.3900 . ?
C66A H66A 0.9500 . ?
C67A H67A 0.9500 . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C68B C63B 1.3900 . ?
C68B C67B 1.3900 . ?
C68B H68B 0.9500 . ?
C63B C64B 1.3900 . ?
C63B C69B 1.574(18) . ?
C64B C65B 1.3900 . ?
C64B H64B 0.9500 . ?
C65B C66B 1.3900 . ?
C65B H65B 0.9500 . ?
C66B C67B 1.3900 . ?
C66B H66B 0.9500 . ?
C67B H67B 0.9500 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C65C C66C 1.3900 . ?
C65C C64C 1.3900 . ?
C65C H65C 0.9500 . ?
C66C C67C 1.3900 . ?
C66C H66C 0.9500 . ?
C67C C68C 1.3900 . ?
C67C H67C 0.9500 . ?
C68C C63C 1.3900 . ?
C68C H68C 0.9500 . ?
C63C C64C 1.3900 . ?
C63C C69C 1.556(17) . ?
C64C H64C 0.9500 . ?
C69C H69G 0.9800 . ?
C69C H69H 0.9800 . ?
C69C H69I 0.9800 . ?
C65D C66D 1.3900 . ?
C65D C64D 1.3900 . ?
C65D H65D 0.9500 . ?
C66D C67D 1.3900 . ?
C66D H66D 0.9500 . ?
C67D C68D 1.3900 . ?
C67D H67D 0.9500 . ?
C68D C63D 1.3900 . ?
C68D H68D 0.9500 . ?
C63D C69D 1.32(8) . ?
C63D C64D 1.3900 . ?
C64D H64D 0.9500 . ?
C69D H69J 0.9800 . ?
C69D H69K 0.9800 . ?
C69D H69L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 P1 O6 116.4(3) . . ?
O5 P1 C51 112.0(4) . . ?
O6 P1 C51 107.5(3) . . ?
O5 P1 H1A 117(3) . . ?
O6 P1 H1A 97(2) . . ?
C51 P1 H1A 106(3) . . ?
C2 O3 C25 108.6(4) . . ?
C25 O4 C3 111.0(5) . . ?
C4 O2 H2 109.5 . . ?
C1 O1 H1 109.5 . . ?
C36 C35 C40 121.5(7) . . ?
C36 C35 C34 120.6(7) . . ?
C40 C35 C34 117.9(6) . . ?
C7 C8 C9 121.7(8) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
O1 C1 C15 102.6(5) . . ?
O1 C1 C2 106.1(5) . . ?
C15 C1 C2 112.8(5) . . ?
O1 C1 C5 111.0(5) . . ?
C15 C1 C5 112.2(5) . . ?
C2 C1 C5 111.6(5) . . ?
C20 C21 C22 119.0(7) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C57 O6 P1 123.5(5) . . ?
C21 C20 C19 121.5(7) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C18 C19 C24 119.8(6) . . ?
C18 C19 C20 120.7(7) . . ?
C24 C19 C20 119.5(7) . . ?
O4 C3 C2 102.3(5) . . ?
O4 C3 C4 108.5(5) . . ?
C2 C3 C4 120.2(6) . . ?
O4 C3 H3 108.4 . . ?
C2 C3 H3 108.4 . . ?
C4 C3 H3 108.4 . . ?
C18 C17 C16 120.8(7) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C31 C40 C35 121.6(7) . . ?
C31 C40 C39 122.0(7) . . ?
C35 C40 C39 116.4(6) . . ?
C5 C6 C7 121.6(7) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C12 C13 C14 121.3(7) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
O4 C25 O3 105.1(5) . . ?
O4 C25 C30 111.9(6) . . ?
O3 C25 C30 107.7(5) . . ?
O4 C25 C26 108.6(5) . . ?
O3 C25 C26 111.4(6) . . ?
C30 C25 C26 111.9(5) . . ?
C49 C50 C45 117.8(6) . . ?
C49 C50 C41 124.2(7) . . ?
C45 C50 C41 118.0(6) . . ?
C42 C41 C50 119.3(6) . . ?
C42 C41 C4 120.4(6) . . ?
C50 C41 C4 120.2(6) . . ?
C8 C7 C6 119.7(8) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C19 C24 C23 116.8(6) . . ?
C19 C24 C15 118.6(6) . . ?
C23 C24 C15 124.6(7) . . ?
O2 C4 C41 106.1(5) . . ?
O2 C4 C3 105.1(5) . . ?
C41 C4 C3 112.8(6) . . ?
O2 C4 C31 104.5(5) . . ?
C41 C4 C31 115.9(5) . . ?
C3 C4 C31 111.5(5) . . ?
C15 C16 C17 120.9(7) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C30 C29 C28 110.6(6) . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C34 C33 C32 120.1(7) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C44 C45 C46 121.5(7) . . ?
C44 C45 C50 120.1(7) . . ?
C46 C45 C50 118.3(7) . . ?
C11 C12 C13 122.1(8) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C46 C47 C48 119.5(7) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C10 C9 C8 120.9(8) . . ?
C10 C9 C14 120.5(8) . . ?
C8 C9 C14 118.6(7) . . ?
C16 C15 C24 119.0(6) . . ?
C16 C15 C1 121.2(6) . . ?
C24 C15 C1 119.6(6) . . ?
C27 C28 C29 110.8(6) . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C6 C5 C14 118.1(7) . . ?
C6 C5 C1 116.0(6) . . ?
C14 C5 C1 125.9(6) . . ?
C43 C44 C45 120.9(7) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C41 C42 C43 121.7(6) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C17 C18 C19 120.9(7) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C22 C23 C24 121.3(7) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C26 C27 C28 111.6(7) . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C47 C46 C45 122.5(8) . . ?
C47 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C31 C32 C33 123.0(7) . . ?
C31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C38 C39 C40 117.4(7) . . ?
C38 C39 H39 121.3 . . ?
C40 C39 H39 121.3 . . ?
C23 C22 C21 121.9(7) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C10 C11 C12 118.1(8) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C32 C31 C40 117.1(7) . . ?
C32 C31 C4 118.7(6) . . ?
C40 C31 C4 124.2(7) . . ?
C39 C38 C37 124.6(8) . . ?
C39 C38 H38 117.7 . . ?
C37 C38 H38 117.7 . . ?
C36 C37 C38 118.2(8) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
C9 C14 C13 115.7(7) . . ?
C9 C14 C5 120.2(7) . . ?
C13 C14 C5 124.0(7) . . ?
C11 C10 C9 122.3(8) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C44 C43 C42 119.9(7) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C27 C26 C25 112.0(6) . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C53 C52 C51 120.9(8) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C33 C34 C35 120.3(7) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C51 C56 C55 119.0(9) . . ?
C51 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
C56 C51 C52 119.0(8) . . ?
C56 C51 P1 119.4(7) . . ?
C52 C51 P1 121.4(7) . . ?
O6 C57 C62 108.3(7) . . ?
O6 C57 C58 106.6(7) . . ?
C62 C57 C58 109.9(7) . . ?
O6 C57 H57 110.6 . . ?
C62 C57 H57 110.6 . . ?
C58 C57 H57 110.6 . . ?
C49 C48 C47 120.2(8) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 121.6(7) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C54 C55 C56 121.5(10) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 H55 119.2 . . ?
C54 C53 C52 119.8(9) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
O3 C2 C3 102.1(5) . . ?
O3 C2 C1 110.4(5) . . ?
C3 C2 C1 117.7(5) . . ?
O3 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
C25 C30 C29 113.0(6) . . ?
C25 C30 H30A 109.0 . . ?
C29 C30 H30A 109.0 . . ?
C25 C30 H30B 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C37 C36 C35 121.9(8) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C53 C54 C55 119.7(10) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C59 C58 C57 113.4(9) . . ?
C59 C58 H58A 108.9 . . ?
C57 C58 H58A 108.9 . . ?
C59 C58 H58B 108.9 . . ?
C57 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?
C58 C59 C60 111.2(10) . . ?
C58 C59 H59A 109.4 . . ?
C60 C59 H59A 109.4 . . ?
C58 C59 H59B 109.4 . . ?
C60 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C62 C61 C60 109.3(9) . . ?
C62 C61 H61A 109.8 . . ?
C60 C61 H61A 109.8 . . ?
C62 C61 H61B 109.8 . . ?
C60 C61 H61B 109.8 . . ?
H61A C61 H61B 108.3 . . ?
C61 C60 C59 109.0(9) . . ?
C61 C60 H60A 109.9 . . ?
C59 C60 H60A 109.9 . . ?
C61 C60 H60B 109.9 . . ?
C59 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
C61 C62 C57 112.3(9) . . ?
C61 C62 H62A 109.1 . . ?
C57 C62 H62A 109.1 . . ?
C61 C62 H62B 109.1 . . ?
C57 C62 H62B 109.1 . . ?
H62A C62 H62B 107.9 . . ?
C63A C68A C67A 120.0 . . ?
C63A C68A H68A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C68A C63A C64A 120.0 . . ?
C68A C63A C69A 122(2) . . ?
C64A C63A C69A 118(2) . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C64A C65A C66A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C67A C66A C65A 120.0 . . ?
C67A C66A H66A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C63A C69A H69A 109.5 . . ?
C63A C69A H69B 109.5 . . ?
H69A C69A H69B 109.5 . . ?
C63A C69A H69C 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C63B C68B C67B 120.0 . . ?
C63B C68B H68B 120.0 . . ?
C67B C68B H68B 120.0 . . ?
C64B C63B C68B 120.0 . . ?
C64B C63B C69B 119.3(15) . . ?
C68B C63B C69B 120.6(15) . . ?
C63B C64B C65B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C65B C64B H64B 120.0 . . ?
C66B C65B C64B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C64B C65B H65B 120.0 . . ?
C67B C66B C65B 120.0 . . ?
C67B C66B H66B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C66B C67B C68B 120.0 . . ?
C66B C67B H67B 120.0 . . ?
C68B C67B H67B 120.0 . . ?
C63B C69B H69D 109.5 . . ?
C63B C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C63B C69B H69F 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C66C C65C C64C 120.0 . . ?
C66C C65C H65C 120.0 . . ?
C64C C65C H65C 120.0 . . ?
C67C C66C C65C 120.0 . . ?
C67C C66C H66C 120.0 . . ?
C65C C66C H66C 120.0 . . ?
C68C C67C C66C 120.0 . . ?
C68C C67C H67C 120.0 . . ?
C66C C67C H67C 120.0 . . ?
C67C C68C C63C 120.0 . . ?
C67C C68C H68C 120.0 . . ?
C63C C68C H68C 120.0 . . ?
C68C C63C C64C 120.0 . . ?
C68C C63C C69C 120.2(14) . . ?
C64C C63C C69C 119.7(14) . . ?
C63C C64C C65C 120.0 . . ?
C63C C64C H64C 120.0 . . ?
C65C C64C H64C 120.0 . . ?
C63C C69C H69G 109.5 . . ?
C63C C69C H69H 109.5 . . ?
H69G C69C H69H 109.5 . . ?
C63C C69C H69I 109.5 . . ?
H69G C69C H69I 109.5 . . ?
H69H C69C H69I 109.5 . . ?
C66D C65D C64D 120.00(6) . . ?
C66D C65D H65D 120.0 . . ?
C64D C65D H65D 120.0 . . ?
C67D C66D C65D 120.0 . . ?
C67D C66D H66D 120.0 . . ?
C65D C66D H66D 120.0 . . ?
C68D C67D C66D 120.00(9) . . ?
C68D C67D H67D 120.0 . . ?
C66D C67D H67D 120.0 . . ?
C67D C68D C63D 120.00(7) . . ?
C67D C68D H68D 120.0 . . ?
C63D C68D H68D 120.0 . . ?
C69D C63D C64D 123(5) . . ?
C69D C63D C68D 117(5) . . ?
C64D C63D C68D 120.0 . . ?
C63D C64D C65D 120.0 . . ?
C63D C64D H64D 120.0 . . ?
C65D C64D H64D 120.0 . . ?
C63D C69D H69J 109.5 . . ?
C63D C69D H69K 109.5 . . ?
H69J C69D H69K 109.5 . . ?
C63D C69D H69L 109.5 . . ?
H69J C69D H69L 109.5 . . ?
H69K C69D H69L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 P1 O6 C57 -61.4(7) . . . . ?
C51 P1 O6 C57 65.1(7) . . . . ?
C22 C21 C20 C19 -1.3(10) . . . . ?
C21 C20 C19 C18 -179.9(6) . . . . ?
C21 C20 C19 C24 0.9(10) . . . . ?
C25 O4 C3 C2 -15.9(6) . . . . ?
C25 O4 C3 C4 -144.0(5) . . . . ?
C36 C35 C40 C31 180.0(7) . . . . ?
C34 C35 C40 C31 1.7(10) . . . . ?
C36 C35 C40 C39 -2.9(10) . . . . ?
C34 C35 C40 C39 178.8(6) . . . . ?
C3 O4 C25 O3 -3.6(7) . . . . ?
C3 O4 C25 C30 -120.2(6) . . . . ?
C3 O4 C25 C26 115.8(6) . . . . ?
C2 O3 C25 O4 24.1(7) . . . . ?
C2 O3 C25 C30 143.6(5) . . . . ?
C2 O3 C25 C26 -93.3(6) . . . . ?
C49 C50 C41 C42 -176.0(6) . . . . ?
C45 C50 C41 C42 2.6(9) . . . . ?
C49 C50 C41 C4 1.4(10) . . . . ?
C45 C50 C41 C4 180.0(6) . . . . ?
C9 C8 C7 C6 0.3(12) . . . . ?
C5 C6 C7 C8 0.6(11) . . . . ?
C18 C19 C24 C23 -179.0(6) . . . . ?
C20 C19 C24 C23 0.2(9) . . . . ?
C18 C19 C24 C15 2.6(9) . . . . ?
C20 C19 C24 C15 -178.2(6) . . . . ?
C42 C41 C4 O2 111.1(6) . . . . ?
C50 C41 C4 O2 -66.3(7) . . . . ?
C42 C41 C4 C3 -3.4(8) . . . . ?
C50 C41 C4 C3 179.2(5) . . . . ?
C42 C41 C4 C31 -133.6(6) . . . . ?
C50 C41 C4 C31 49.1(8) . . . . ?
O4 C3 C4 O2 -175.7(5) . . . . ?
C2 C3 C4 O2 67.2(7) . . . . ?
O4 C3 C4 C41 -60.6(7) . . . . ?
C2 C3 C4 C41 -177.7(5) . . . . ?
O4 C3 C4 C31 71.7(7) . . . . ?
C2 C3 C4 C31 -45.4(8) . . . . ?
C18 C17 C16 C15 2.4(11) . . . . ?
C49 C50 C45 C44 175.0(6) . . . . ?
C41 C50 C45 C44 -3.6(10) . . . . ?
C49 C50 C45 C46 -2.0(10) . . . . ?
C41 C50 C45 C46 179.3(6) . . . . ?
C14 C13 C12 C11 1.0(11) . . . . ?
C7 C8 C9 C10 -179.9(8) . . . . ?
C7 C8 C9 C14 0.3(11) . . . . ?
C17 C16 C15 C24 -1.7(10) . . . . ?
C17 C16 C15 C1 -178.1(6) . . . . ?
C19 C24 C15 C16 -0.8(9) . . . . ?
C23 C24 C15 C16 -179.0(6) . . . . ?
C19 C24 C15 C1 175.7(6) . . . . ?
C23 C24 C15 C1 -2.6(10) . . . . ?
O1 C1 C15 C16 120.8(6) . . . . ?
C2 C1 C15 C16 7.0(8) . . . . ?
C5 C1 C15 C16 -120.0(7) . . . . ?
O1 C1 C15 C24 -55.6(7) . . . . ?
C2 C1 C15 C24 -169.4(6) . . . . ?
C5 C1 C15 C24 63.6(8) . . . . ?
C30 C29 C28 C27 -55.6(9) . . . . ?
C7 C6 C5 C14 -2.0(10) . . . . ?
C7 C6 C5 C1 177.8(6) . . . . ?
O1 C1 C5 C6 -19.3(8) . . . . ?
C15 C1 C5 C6 -133.5(6) . . . . ?
C2 C1 C5 C6 98.8(7) . . . . ?
O1 C1 C5 C14 160.5(6) . . . . ?
C15 C1 C5 C14 46.3(9) . . . . ?
C2 C1 C5 C14 -81.4(8) . . . . ?
C46 C45 C44 C43 178.9(7) . . . . ?
C50 C45 C44 C43 2.0(11) . . . . ?
C50 C41 C42 C43 0.1(10) . . . . ?
C4 C41 C42 C43 -177.3(6) . . . . ?
C16 C17 C18 C19 -0.6(10) . . . . ?
C24 C19 C18 C17 -1.9(10) . . . . ?
C20 C19 C18 C17 178.8(6) . . . . ?
C19 C24 C23 C22 -0.9(10) . . . . ?
C15 C24 C23 C22 177.4(7) . . . . ?
C29 C28 C27 C26 56.7(8) . . . . ?
C48 C47 C46 C45 2.7(13) . . . . ?
C44 C45 C46 C47 -176.9(8) . . . . ?
C50 C45 C46 C47 0.2(12) . . . . ?
C34 C33 C32 C31 1.0(11) . . . . ?
C31 C40 C39 C38 180.0(7) . . . . ?
C35 C40 C39 C38 2.9(10) . . . . ?
C24 C23 C22 C21 0.4(11) . . . . ?
C20 C21 C22 C23 0.7(10) . . . . ?
C13 C12 C11 C10 -1.7(12) . . . . ?
C33 C32 C31 C40 -1.3(10) . . . . ?
C33 C32 C31 C4 177.1(6) . . . . ?
C35 C40 C31 C32 -0.1(10) . . . . ?
C39 C40 C31 C32 -177.1(6) . . . . ?
C35 C40 C31 C4 -178.4(6) . . . . ?
C39 C40 C31 C4 4.7(10) . . . . ?
O2 C4 C31 C32 -19.9(7) . . . . ?
C41 C4 C31 C32 -136.2(6) . . . . ?
C3 C4 C31 C32 93.0(7) . . . . ?
O2 C4 C31 C40 158.3(6) . . . . ?
C41 C4 C31 C40 42.0(9) . . . . ?
C3 C4 C31 C40 -88.7(8) . . . . ?
C40 C39 C38 C37 -0.7(12) . . . . ?
C39 C38 C37 C36 -1.6(14) . . . . ?
C10 C9 C14 C13 -0.3(10) . . . . ?
C8 C9 C14 C13 179.5(6) . . . . ?
C10 C9 C14 C5 178.5(7) . . . . ?
C8 C9 C14 C5 -1.7(10) . . . . ?
C12 C13 C14 C9 0.0(10) . . . . ?
C12 C13 C14 C5 -178.8(7) . . . . ?
C6 C5 C14 C9 2.5(10) . . . . ?
C1 C5 C14 C9 -177.3(7) . . . . ?
C6 C5 C14 C13 -178.8(7) . . . . ?
C1 C5 C14 C13 1.4(11) . . . . ?
C12 C11 C10 C9 1.4(12) . . . . ?
C8 C9 C10 C11 179.8(8) . . . . ?
C14 C9 C10 C11 -0.4(12) . . . . ?
C45 C44 C43 C42 0.8(11) . . . . ?
C41 C42 C43 C44 -1.9(11) . . . . ?
C28 C27 C26 C25 -54.7(8) . . . . ?
O4 C25 C26 C27 176.0(6) . . . . ?
O3 C25 C26 C27 -68.7(7) . . . . ?
C30 C25 C26 C27 52.0(8) . . . . ?
C32 C33 C34 C35 0.6(11) . . . . ?
C36 C35 C34 C33 179.7(7) . . . . ?
C40 C35 C34 C33 -1.9(10) . . . . ?
C55 C56 C51 C52 0.8(12) . . . . ?
C55 C56 C51 P1 177.6(7) . . . . ?
C53 C52 C51 C56 -1.5(11) . . . . ?
C53 C52 C51 P1 -178.3(6) . . . . ?
O5 P1 C51 C56 -178.0(6) . . . . ?
O6 P1 C51 C56 52.9(7) . . . . ?
O5 P1 C51 C52 -1.2(7) . . . . ?
O6 P1 C51 C52 -130.3(6) . . . . ?
P1 O6 C57 C62 -123.4(7) . . . . ?
P1 O6 C57 C58 118.4(7) . . . . ?
C46 C47 C48 C49 -3.7(13) . . . . ?
C47 C48 C49 C50 1.8(12) . . . . ?
C45 C50 C49 C48 1.0(10) . . . . ?
C41 C50 C49 C48 179.6(7) . . . . ?
C51 C56 C55 C54 0.1(14) . . . . ?
C51 C52 C53 C54 1.3(13) . . . . ?
C25 O3 C2 C3 -33.2(6) . . . . ?
C25 O3 C2 C1 -159.2(5) . . . . ?
O4 C3 C2 O3 29.2(6) . . . . ?
C4 C3 C2 O3 149.5(5) . . . . ?
O4 C3 C2 C1 150.3(5) . . . . ?
C4 C3 C2 C1 -89.5(7) . . . . ?
O1 C1 C2 O3 -177.6(5) . . . . ?
C15 C1 C2 O3 -66.0(7) . . . . ?
C5 C1 C2 O3 61.4(7) . . . . ?
O1 C1 C2 C3 65.8(7) . . . . ?
C15 C1 C2 C3 177.4(5) . . . . ?
C5 C1 C2 C3 -55.2(7) . . . . ?
O4 C25 C30 C29 -174.2(6) . . . . ?
O3 C25 C30 C29 70.7(7) . . . . ?
C26 C25 C30 C29 -52.1(8) . . . . ?
C28 C29 C30 C25 54.0(9) . . . . ?
C38 C37 C36 C35 1.7(13) . . . . ?
C40 C35 C36 C37 0.6(12) . . . . ?
C34 C35 C36 C37 178.9(8) . . . . ?
C52 C53 C54 C55 -0.4(15) . . . . ?
C56 C55 C54 C53 -0.3(15) . . . . ?
O6 C57 C58 C59 169.0(9) . . . . ?
C62 C57 C58 C59 51.8(13) . . . . ?
C57 C58 C59 C60 -54.7(14) . . . . ?
C62 C61 C60 C59 -59.7(14) . . . . ?
C58 C59 C60 C61 58.3(15) . . . . ?
C60 C61 C62 C57 59.5(14) . . . . ?
O6 C57 C62 C61 -169.9(9) . . . . ?
C58 C57 C62 C61 -53.8(13) . . . . ?
C67A C68A C63A C64A 0.0 . . . . ?
C67A C68A C63A C69A -172(3) . . . . ?
C68A C63A C64A C65A 0.0 . . . . ?
C69A C63A C64A C65A 173(3) . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
C64A C65A C66A C67A 0.0 . . . . ?
C65A C66A C67A C68A 0.0 . . . . ?
C63A C68A C67A C66A 0.0 . . . . ?
C67B C68B C63B C64B 0.0 . . . . ?
C67B C68B C63B C69B 177(4) . . . . ?
C68B C63B C64B C65B 0.0 . . . . ?
C69B C63B C64B C65B -177(4) . . . . ?
C63B C64B C65B C66B 0.0 . . . . ?
C64B C65B C66B C67B 0.0 . . . . ?
C65B C66B C67B C68B 0.0 . . . . ?
C63B C68B C67B C66B 0.0 . . . . ?
C64C C65C C66C C67C 0.0 . . . . ?
C65C C66C C67C C68C 0.0 . . . . ?
C66C C67C C68C C63C 0.0 . . . . ?
C67C C68C C63C C64C 0.0 . . . . ?
C67C C68C C63C C69C -176(3) . . . . ?
C68C C63C C64C C65C 0.0 . . . . ?
C69C C63C C64C C65C 176(3) . . . . ?
C66C C65C C64C C63C 0.0 . . . . ?
C64D C65D C66D C67D 0.0 . . . . ?
C65D C66D C67D C68D 0.0 . . . . ?
C66D C67D C68D C63D 0.0 . . . . ?
C67D C68D C63D C69D -177(6) . . . . ?
C67D C68D C63D C64D 0.0 . . . . ?
C69D C63D C64D C65D 177(7) . . . . ?
C68D C63D C64D C65D 0.0 . . . . ?
C66D C65D C64D C63D 0.0 . . . . ?

_refine_diff_density_max         0.308
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.039

