# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Rcav_R_2_BuOH
_audit_block_doi                 10.5517/cc1k2ly5
_database_code_depnum_ccdc_archive 'CCDC 1432477'
_audit_update_record             
;
2017-04-21 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;

_audit_creation_date             2017-04-08T11:57:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
_chemical_formula_sum            'C63 H71 Br0.50 Na0.50 O13 P3 S'
_chemical_formula_moiety         '(C55H49O10P3S C4H10O), C4H10O, 0.5 NaBr, H2O'
_chemical_formula_weight         1212.7
_chemical_absolute_configuration rmad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_Int_Tables_number      5
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   22.7360(10)
_cell_length_b                   21.619(2)
_cell_length_c                   14.974(1)
_cell_angle_alpha                90
_cell_angle_beta                 121.769(2)
_cell_angle_gamma                90
_cell_volume                     6257.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_theta_min      1.392
_cell_measurement_theta_max      27.499
_cell_measurement_wavelength     0.7
_cell_measurement_reflns_used    11149

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             2548
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_monochromator  Si111
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'CCD rotation images, thick slices'


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.96

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7
_diffrn_reflns_av_R_equivalents  0.094
_diffrn_reflns_av_unetI/netI     0.1223
_diffrn_reflns_number            11149
_diffrn_reflns_theta_min         1.392
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.967
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.936
_reflns_Friedel_coverage         0.888
_reflns_number_total             11149
_reflns_number_gt                8791
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_structure_solution    
'SIR2011, updated version of SIR2008 (Burla et al., 2007)'
_computing_molecular_graphics    Pymol
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'



#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0883P)²+0.8327P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11149
_refine_ls_number_parameters     726
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.062
_refine_ls_wR_factor_ref         0.1825
_refine_ls_wR_factor_gt          0.165
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 3188 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.052(8)
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.09

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
O1W O 0.5 0.2464(3) 0.5 0.0126(11) Uiso 1 2 d S . P . .
C1A C 0.1689(4) 0.2141(3) 0.5331(6) 0.0273(16) Uani 1 1 d . . . . .
H1A H 0.1938 0.2107 0.6075 0.033 Uiso 1 1 calc R U . . .
C1B C 0.1362(4) 0.2683(3) 0.4850(6) 0.0287(16) Uani 1 1 d . . . . .
C1C C 0.0989(4) 0.2749(4) 0.3744(6) 0.0296(16) Uani 1 1 d . . . . .
C1D C 0.0951(4) 0.2243(3) 0.3156(6) 0.0263(15) Uani 1 1 d . . . . .
H1D H 0.07 0.2277 0.2412 0.032 Uiso 1 1 calc R U . . .
C1E C 0.1270(4) 0.1679(3) 0.3622(6) 0.0261(15) Uani 1 1 d . . . . .
C1F C 0.1650(4) 0.1640(3) 0.4715(6) 0.0292(16) Uani 1 1 d . . . . .
C1X C 0.1903(4) 0.3985(3) 0.1321(6) 0.0267(15) Uani 1 1 d . . . . .
H1X H 0.2139 0.4374 0.1316 0.032 Uiso 1 1 calc R U . . .
C1Y C 0.1208(4) 0.3959(4) 0.0258(6) 0.0303(17) Uani 1 1 d . . . . .
H1Y1 H 0.1296 0.3878 -0.0313 0.036 Uiso 1 1 calc R U . . .
H1Y2 H 0.0924 0.3615 0.0267 0.036 Uiso 1 1 calc R U . . .
C1Z C 0.0814(5) 0.4564(4) 0.0044(7) 0.0368(19) Uani 1 1 d . . . . .
H1Z1 H 0.0658 0.4609 0.0537 0.055 Uiso 1 1 calc R U . . .
H1Z2 H 0.0413 0.4564 -0.0677 0.055 Uiso 1 1 calc R U . . .
H1Z3 H 0.1119 0.4911 0.0133 0.055 Uiso 1 1 calc R U . . .
C2A C 0.2245(4) 0.4405(3) 0.4041(6) 0.0253(15) Uani 1 1 d . . . . .
H2A H 0.2576 0.4637 0.4635 0.03 Uiso 1 1 calc R U . . .
C2B C 0.2280(4) 0.4367(3) 0.3149(6) 0.0239(15) Uani 1 1 d . . . . .
C2C C 0.1821(4) 0.4027(3) 0.2278(6) 0.0249(15) Uani 1 1 d . . . . .
C2D C 0.1300(4) 0.3705(3) 0.2321(6) 0.0257(15) Uani 1 1 d . . . . .
H2D H 0.0986 0.3457 0.1739 0.031 Uiso 1 1 calc R U . . .
C2E C 0.1227(4) 0.3738(3) 0.3186(6) 0.0259(15) Uani 1 1 d . . . . .
C2F C 0.1707(4) 0.4093(3) 0.4041(6) 0.0240(15) Uani 1 1 d . . . . .
C2Y C 0.1650(4) 0.1658(4) -0.0126(6) 0.0299(16) Uani 1 1 d . . . . .
H2Y1 H 0.1663 0.1915 -0.0663 0.036 Uiso 1 1 calc R U . . .
H2Y2 H 0.1279 0.1819 -0.0033 0.036 Uiso 1 1 calc R U . . .
C2Z C 0.1487(5) 0.0981(4) -0.0514(7) 0.0372(19) Uani 1 1 d . . . . .
H2Z1 H 0.1865 0.0814 -0.0574 0.056 Uiso 1 1 calc R U . . .
H2Z2 H 0.1055 0.0967 -0.1201 0.056 Uiso 1 1 calc R U . . .
H2Z3 H 0.1436 0.0732 -0.0011 0.056 Uiso 1 1 calc R U . . .
C3A C 0.3559(4) 0.3100(4) 0.2123(6) 0.0302(16) Uani 1 1 d . . . . .
H3A H 0.4041 0.3183 0.2464 0.036 Uiso 1 1 calc R U . . .
C3B C 0.3296(4) 0.2508(4) 0.1749(6) 0.0281(15) Uani 1 1 d . . . . .
C3C C 0.2597(4) 0.2369(3) 0.1255(6) 0.0254(15) Uani 1 1 d . . . . .
C3D C 0.2152(4) 0.2853(3) 0.1124(6) 0.0269(15) Uani 1 1 d . . . . .
H3D H 0.1671 0.2769 0.0785 0.032 Uiso 1 1 calc R U . . .
C3E C 0.2383(4) 0.3458(3) 0.1469(6) 0.0259(15) Uani 1 1 d . . . . .
C3F C 0.3100(4) 0.3556(3) 0.1983(6) 0.0276(15) Uani 1 1 d . . . . .
C3Y C 0.0498(4) 0.1041(4) 0.1946(6) 0.0356(18) Uani 1 1 d . . . . .
H3Y1 H 0.0128 0.1106 0.2097 0.043 Uiso 1 1 calc R U . . .
H3Y2 H 0.0448 0.1361 0.1436 0.043 Uiso 1 1 calc R U . . .
C3Z C 0.0418(5) 0.0405(5) 0.1467(8) 0.048(2) Uani 1 1 d . . . . .
H3Z1 H -0.0047 0.0365 0.0841 0.072 Uiso 1 1 calc R U . . .
H3Z2 H 0.0486 0.0088 0.1981 0.072 Uiso 1 1 calc R U . . .
H3Z3 H 0.0764 0.0352 0.1271 0.072 Uiso 1 1 calc R U . . .
C4A C 0.3009(4) 0.0807(4) 0.3473(7) 0.0343(18) Uani 1 1 d . . . . .
H4A H 0.3425 0.061 0.3988 0.041 Uiso 1 1 calc R U . . .
C4B C 0.2440(4) 0.0834(3) 0.3585(7) 0.0324(17) Uani 1 1 d . . . . .
C4C C 0.1828(4) 0.1105(3) 0.2816(6) 0.0285(16) Uani 1 1 d . . . . .
C4D C 0.1797(4) 0.1381(3) 0.1965(6) 0.0262(15) Uani 1 1 d . . . . .
H4D H 0.1382 0.1583 0.1458 0.031 Uiso 1 1 calc R U . . .
C4E C 0.2353(4) 0.1372(3) 0.1826(6) 0.0267(16) Uani 1 1 d . . . . .
C4F C 0.2956(4) 0.1077(3) 0.2588(6) 0.0286(16) Uani 1 1 d . . . . .
C4Y C -0.0017(4) 0.3323(3) 0.2212(6) 0.0283(16) Uani 1 1 d . . . . .
H4Y1 H 0.0056 0.3108 0.1694 0.034 Uiso 1 1 calc R U . . .
H4Y2 H -0.0185 0.3746 0.1943 0.034 Uiso 1 1 calc R U . . .
C4Z C -0.0571(4) 0.2980(4) 0.2299(7) 0.0379(19) Uani 1 1 d . . . . .
H4Z1 H -0.0478 0.2535 0.2355 0.057 Uiso 1 1 calc R U . . .
H4Z2 H -0.1026 0.3063 0.1673 0.057 Uiso 1 1 calc R U . . .
H4Z3 H -0.0565 0.3122 0.2925 0.057 Uiso 1 1 calc R U . . .
C23A C 0.3976(4) 0.5146(4) 0.3429(6) 0.0305(17) Uani 1 1 d . . . . .
C23B C 0.4653(4) 0.5079(4) 0.3712(7) 0.0348(18) Uani 1 1 d . . . . .
H23B H 0.4844 0.4676 0.3806 0.042 Uiso 1 1 calc R U . . .
C23C C 0.5063(5) 0.5589(4) 0.3862(7) 0.0382(19) Uani 1 1 d . . . . .
H23C H 0.5532 0.5535 0.4066 0.046 Uiso 1 1 calc R U . . .
C23D C 0.4789(4) 0.6175(4) 0.3715(7) 0.0348(18) Uani 1 1 d . . . . .
H23D H 0.5069 0.6527 0.382 0.042 Uiso 1 1 calc R U . . .
C23E C 0.4105(4) 0.6248(3) 0.3415(7) 0.0334(18) Uani 1 1 d . . . . .
H23E H 0.3913 0.6652 0.3299 0.04 Uiso 1 1 calc R U . . .
C23F C 0.3697(4) 0.5738(4) 0.3282(7) 0.0355(18) Uani 1 1 d . . . . .
H23F H 0.323 0.5792 0.3093 0.043 Uiso 1 1 calc R U . . .
C34A C 0.4728(4) 0.1175(3) 0.2683(6) 0.0299(17) Uani 1 1 d . . . . .
C34B C 0.4720(4) 0.1154(4) 0.1755(7) 0.0351(18) Uani 1 1 d . . . . .
H34B H 0.4386 0.1387 0.1166 0.042 Uiso 1 1 calc R U . . .
C34C C 0.5196(5) 0.0796(4) 0.1679(7) 0.041(2) Uani 1 1 d . . . . .
H34C H 0.5191 0.0785 0.1041 0.049 Uiso 1 1 calc R U . . .
C34D C 0.5684(4) 0.0451(4) 0.2543(7) 0.0367(19) Uani 1 1 d . . . . .
H34D H 0.6 0.0193 0.2484 0.044 Uiso 1 1 calc R U . . .
C34E C 0.5708(4) 0.0484(4) 0.3475(7) 0.040(2) Uani 1 1 d . . . . .
H34E H 0.6052 0.0261 0.4067 0.048 Uiso 1 1 calc R U . . .
C34F C 0.5232(4) 0.0843(4) 0.3562(7) 0.0386(19) Uani 1 1 d . . . . .
H34F H 0.5248 0.0864 0.4208 0.046 Uiso 1 1 calc R U . . .
C12A C 0.1665(6) 0.4124(4) 0.6671(7) 0.042(2) Uani 1 1 d . . . . .
C12B C 0.0979(6) 0.4240(5) 0.6271(11) 0.060(3) Uani 1 1 d . . . . .
H12B H 0.0655 0.4109 0.5574 0.072 Uiso 1 1 calc R U . . .
C12C C 0.0731(10) 0.4538(5) 0.6822(15) 0.090(5) Uani 1 1 d . . . . .
H12C H 0.0256 0.4639 0.6507 0.108 Uiso 1 1 calc R U . . .
C12D C 0.1231(13) 0.4686(6) 0.7898(16) 0.096(6) Uani 1 1 d . . . . .
H12D H 0.1082 0.4865 0.8325 0.115 Uiso 1 1 calc R U . . .
C12E C 0.1900(15) 0.4576(6) 0.8302(13) 0.105(7) Uani 1 1 d . . . . .
H12E H 0.2223 0.4697 0.9005 0.126 Uiso 1 1 calc R U . . .
C12F C 0.2146(8) 0.4277(5) 0.7702(8) 0.065(3) Uani 1 1 d . . . . .
H12F H 0.2624 0.4189 0.8004 0.078 Uiso 1 1 calc R U . . .
C100 C 0.2600(4) 0.0949(4) 0.5279(6) 0.0314(17) Uani 1 1 d . . . . .
H10A H 0.2815 0.1339 0.5239 0.038 Uiso 1 1 calc R U . . .
H10B H 0.2924 0.0755 0.5966 0.038 Uiso 1 1 calc R U . . .
C2X C 0.2334(4) 0.1707(3) 0.0899(6) 0.0274(16) Uani 1 1 d . . . . .
H2X H 0.2684 0.1497 0.079 0.033 Uiso 1 1 calc R U . . .
C3X C 0.1217(4) 0.1113(4) 0.2980(6) 0.0281(16) Uani 1 1 d . . . . .
H3X H 0.1275 0.0744 0.3423 0.034 Uiso 1 1 calc R U . . .
C4X C 0.0672(4) 0.3371(4) 0.3246(7) 0.0326(17) Uani 1 1 d . . . . .
H4X H 0.0583 0.3595 0.3747 0.039 Uiso 1 1 calc R U . . .
O1A O 0.1377(3) 0.3167(2) 0.5479(4) 0.0300(11) Uani 1 1 d . . . . .
O1B O 0.1974(3) 0.1094(2) 0.5233(4) 0.0297(11) Uani 1 1 d . . . . .
O2A O 0.2793(3) 0.4731(2) 0.3120(4) 0.0277(11) Uani 1 1 d . . . . .
O2B O 0.1623(3) 0.4185(2) 0.4899(4) 0.0296(11) Uani 1 1 d . . . . .
O3A O 0.3780(3) 0.2047(2) 0.1876(4) 0.0292(11) Uani 1 1 d . . . . .
O3B O 0.3363(3) 0.4164(2) 0.2283(4) 0.0308(12) Uani 1 1 d . . . . .
O4A O 0.2512(3) 0.0551(2) 0.4475(4) 0.0324(12) Uani 1 1 d . . . . .
O4B O 0.3521(3) 0.1034(2) 0.2458(4) 0.0328(12) Uani 1 1 d . . . . .
O23 O 0.3852(3) 0.4046(3) 0.4254(5) 0.0387(13) Uani 1 1 d . . . . .
O34 O 0.4308(3) 0.1822(3) 0.3833(5) 0.0407(14) Uani 1 1 d . . . . .
P12 P 0.19191(11) 0.37289(9) 0.58839(16) 0.0288(4) Uani 1 1 d . . . . .
P23 P 0.35127(10) 0.44661(9) 0.33551(16) 0.0274(4) Uani 1 1 d . . . . .
P34 P 0.40878(10) 0.15584(9) 0.28120(16) 0.0299(4) Uani 1 1 d . . . . .
S12 S 0.28664(11) 0.35001(11) 0.65015(19) 0.0441(5) Uani 1 1 d . . . . .
O1I O 0.4497(4) 0.3075(3) 0.5528(7) 0.059(2) Uani 1 1 d . . . . .
H1IA H 0.4413 0.3428 0.5251 0.089 Uiso 1 1 calc R U . . .
C1I C 0.4513(6) 0.2809(6) 0.7124(8) 0.062(3) Uani 1 1 d . . . . .
H1I1 H 0.4844 0.2481 0.724 0.092 Uiso 1 1 calc R U . . .
H1I2 H 0.4208 0.2666 0.7361 0.092 Uiso 1 1 calc R U . . .
H1I3 H 0.4764 0.3178 0.7523 0.092 Uiso 1 1 calc R U . . .
C2I C 0.4074(6) 0.2968(5) 0.5936(9) 0.055(3) Uani 1 1 d . . . . .
H2I H 0.3807 0.3355 0.585 0.066 Uiso 1 1 calc R U . . .
C4I C 0.3040(5) 0.2622(4) 0.4206(8) 0.049(2) Uani 1 1 d . . . . .
H4I1 H 0.278 0.2988 0.4187 0.073 Uiso 1 1 calc R U . . .
H4I2 H 0.2722 0.2272 0.388 0.073 Uiso 1 1 calc R U . . .
H4I3 H 0.3271 0.2707 0.3821 0.073 Uiso 1 1 calc R U . . .
C3I C 0.3574(5) 0.2466(5) 0.5328(9) 0.056(2) Uani 1 1 d . . . . .
H3I1 H 0.3331 0.2349 0.5692 0.067 Uiso 1 1 calc R U . . .
H3I2 H 0.3836 0.2099 0.5333 0.067 Uiso 1 1 calc R U . . .
Na1 Na 0.5 0.2888(12) 0 0.238(9) Uani 1 2 d S T P . .
Br1 Br 0 0.24658(5) 0 0.0396(3) Uani 1 2 d S T P . .
O2W O 0.434(3) 0.369(2) 0.028(4) 0.23(2) Uiso 0.5 1 d . . P . .
O1SA O 0.4241(9) 0.1800(8) -0.0448(13) 0.070(4) Uiso 0.5 1 d D . P A 1
H1SA H 0.4473 0.159 -0.0627 0.106 Uiso 0.5 1 calc R U P A 1
C1SA C 0.3292(16) 0.1275(14) -0.157(2) 0.077(7) Uiso 0.5 1 d . . P A 1
H1S1 H 0.2817 0.1266 -0.2175 0.115 Uiso 0.5 1 calc R U P A 1
H1S2 H 0.3589 0.102 -0.1711 0.115 Uiso 0.5 1 calc R U P A 1
H1S3 H 0.33 0.1111 -0.095 0.115 Uiso 0.5 1 calc R U P A 1
C2SA C 0.354(2) 0.190(4) -0.137(3) 0.22(3) Uiso 0.5 1 d D . P A 1
H2SA H 0.355 0.2084 -0.1972 0.264 Uiso 0.5 1 calc R U P A 1
C3SA C 0.3193(14) 0.2308(13) -0.099(2) 0.153(9) Uiso 0.5 1 d D . P A 1
H3S1 H 0.3616 0.2501 -0.0404 0.184 Uiso 0.5 1 calc R U P A 1
H3S2 H 0.3078 0.1983 -0.0639 0.184 Uiso 0.5 1 calc R U P A 1
C4SA C 0.2675(13) 0.2798(12) -0.106(2) 0.062(6) Uiso 0.5 1 d . . P A 1
H4S1 H 0.2741 0.286 -0.0367 0.094 Uiso 0.5 1 calc R U P A 1
H4S2 H 0.2755 0.319 -0.1313 0.094 Uiso 0.5 1 calc R U P A 1
H4S3 H 0.2202 0.2657 -0.1554 0.094 Uiso 0.5 1 calc R U P A 1
O1SB O 0.3504(13) 0.2544(14) -0.1584(19) 0.120(8) Uiso 0.5 1 d D . P B 2
H1SB H 0.3664 0.2901 -0.137 0.179 Uiso 0.5 1 calc R U P B 2
C1SB C 0.2453(16) 0.2539(15) -0.160(3) 0.088(8) Uiso 0.5 1 d D . P B 2
H1S4 H 0.2445 0.2981 -0.1466 0.133 Uiso 0.5 1 calc R U P B 2
H1S5 H 0.2259 0.2472 -0.2354 0.133 Uiso 0.5 1 calc R U P B 2
H1S6 H 0.2178 0.2312 -0.138 0.133 Uiso 0.5 1 calc R U P B 2
C2SB C 0.317(4) 0.105(2) -0.119(7) 0.25(4) Uiso 0.5 1 d D . P B 2
H2S1 H 0.2807 0.0786 -0.1727 0.371 Uiso 0.5 1 calc R U P B 2
H2S2 H 0.3594 0.1002 -0.1209 0.371 Uiso 0.5 1 calc R U P B 2
H2S3 H 0.3263 0.0937 -0.0498 0.371 Uiso 0.5 1 calc R U P B 2
C2SX C 0.2941(18) 0.1712(15) -0.142(3) 0.093(9) Uiso 0.5 1 d D . P B 2
H2S4 H 0.2817 0.1761 -0.2152 0.112 Uiso 0.5 1 calc R U P B 2
H2S5 H 0.2493 0.1698 -0.1454 0.112 Uiso 0.5 1 calc R U P B 2
C3SX C 0.3193(14) 0.2308(13) -0.099(2) 0.153(9) Uiso 0.5 1 d D . P B 2
H3SX H 0.3462 0.2356 -0.0208 0.184 Uiso 0.5 1 calc R U P B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1A C1B 1.372(11) . ?
C1A C1F 1.395(10) . ?
C1A H1A 0.95 . ?
C1B O1A 1.395(9) . ?
C1B C1C 1.416(11) . ?
C1C C1D 1.378(11) . ?
C1C C4X 1.521(11) . ?
C1D C1E 1.403(11) . ?
C1D H1D 0.95 . ?
C1E C1F 1.394(11) . ?
C1E C3X 1.521(10) . ?
C1F O1B 1.393(9) . ?
C1X C3E 1.510(10) . ?
C1X C2C 1.541(10) . ?
C1X C1Y 1.545(11) . ?
C1X H1X 1 . ?
C1Y C1Z 1.522(10) . ?
C1Y H1Y1 0.99 . ?
C1Y H1Y2 0.99 . ?
C1Z H1Z1 0.98 . ?
C1Z H1Z2 0.98 . ?
C1Z H1Z3 0.98 . ?
C2A C2B 1.381(10) . ?
C2A C2F 1.397(10) . ?
C2A H2A 0.95 . ?
C2B C2C 1.377(10) . ?
C2B O2A 1.427(9) . ?
C2C C2D 1.405(10) . ?
C2D C2E 1.392(10) . ?
C2D H2D 0.95 . ?
C2E C2F 1.396(11) . ?
C2E C4X 1.531(11) . ?
C2F O2B 1.410(9) . ?
C2Y C2X 1.507(11) . ?
C2Y C2Z 1.546(11) . ?
C2Y H2Y1 0.99 . ?
C2Y H2Y2 0.99 . ?
C2Z H2Z1 0.98 . ?
C2Z H2Z2 0.98 . ?
C2Z H2Z3 0.98 . ?
C3A C3F 1.369(11) . ?
C3A C3B 1.400(11) . ?
C3A H3A 0.95 . ?
C3B C3C 1.387(10) . ?
C3B O3A 1.421(9) . ?
C3C C3D 1.395(10) . ?
C3C C2X 1.534(10) . ?
C3D C3E 1.403(11) . ?
C3D H3D 0.95 . ?
C3E C3F 1.405(10) . ?
C3F O3B 1.417(9) . ?
C3Y C3Z 1.517(12) . ?
C3Y C3X 1.558(11) . ?
C3Y H3Y1 0.99 . ?
C3Y H3Y2 0.99 . ?
C3Z H3Z1 0.98 . ?
C3Z H3Z2 0.98 . ?
C3Z H3Z3 0.98 . ?
C4A C4B 1.390(12) . ?
C4A C4F 1.393(12) . ?
C4A H4A 0.95 . ?
C4B C4C 1.386(11) . ?
C4B O4A 1.396(9) . ?
C4C C4D 1.374(11) . ?
C4C C3X 1.534(11) . ?
C4D C4E 1.387(11) . ?
C4D H4D 0.95 . ?
C4E C4F 1.393(11) . ?
C4E C2X 1.546(10) . ?
C4F O4B 1.401(9) . ?
C4Y C4X 1.519(11) . ?
C4Y C4Z 1.527(11) . ?
C4Y H4Y1 0.99 . ?
C4Y H4Y2 0.99 . ?
C4Z H4Z1 0.98 . ?
C4Z H4Z2 0.98 . ?
C4Z H4Z3 0.98 . ?
C23A C23B 1.373(11) . ?
C23A C23F 1.393(11) . ?
C23A P23 1.778(8) . ?
C23B C23C 1.383(12) . ?
C23B H23B 0.95 . ?
C23C C23D 1.377(12) . ?
C23C H23C 0.95 . ?
C23D C23E 1.381(12) . ?
C23D H23D 0.95 . ?
C23E C23F 1.387(11) . ?
C23E H23E 0.95 . ?
C23F H23F 0.95 . ?
C34A C34B 1.381(12) . ?
C34A C34F 1.403(12) . ?
C34A P34 1.773(7) . ?
C34B C34C 1.382(12) . ?
C34B H34B 0.95 . ?
C34C C34D 1.397(13) . ?
C34C H34C 0.95 . ?
C34D C34E 1.369(13) . ?
C34D H34D 0.95 . ?
C34E C34F 1.392(12) . ?
C34E H34E 0.95 . ?
C34F H34F 0.95 . ?
C12A C12B 1.368(15) . ?
C12A C12F 1.383(15) . ?
C12A P12 1.780(8) . ?
C12B C12C 1.379(16) . ?
C12B H12B 0.95 . ?
C12C C12D 1.44(3) . ?
C12C H12C 0.95 . ?
C12D C12E 1.33(3) . ?
C12D H12D 0.95 . ?
C12E C12F 1.44(2) . ?
C12E H12E 0.95 . ?
C12F H12F 0.95 . ?
C100 O4A 1.405(10) . ?
C100 O1B 1.424(10) . ?
C100 H10A 0.99 . ?
C100 H10B 0.99 . ?
C2X H2X 1 . ?
C3X H3X 1 . ?
C4X H4X 1 . ?
O1A P12 1.605(5) . ?
O2A P23 1.588(5) . ?
O2B P12 1.599(6) . ?
O3A P34 1.593(6) . ?
O3B P23 1.595(6) . ?
O4B P34 1.584(6) . ?
O23 P23 1.463(6) . ?
O34 P34 1.451(7) . ?
P12 S12 1.908(3) . ?
O1I C2I 1.406(12) . ?
O1I H1IA 0.84 . ?
C1I C2I 1.552(16) . ?
C1I H1I1 0.98 . ?
C1I H1I2 0.98 . ?
C1I H1I3 0.98 . ?
C2I C3I 1.487(16) . ?
C2I H2I 1 . ?
C4I C3I 1.504(15) . ?
C4I H4I1 0.98 . ?
C4I H4I2 0.98 . ?
C4I H4I3 0.98 . ?
C3I H3I1 0.99 . ?
C3I H3I2 0.99 . ?
Na1 O2W 2.47(6) . ?
Na1 O2W 2.47(6) 2_655 ?
Na1 O1SA 2.78(3) 2_655 ?
O1SA C2SA 1.47(3) . ?
O1SA H1SA 0.84 . ?
C1SA C2SA 1.43(8) . ?
C1SA H1S1 0.98 . ?
C1SA H1S2 0.98 . ?
C1SA H1S3 0.98 . ?
C2SA C3SA 1.48(3) . ?
C2SA H2SA 1 . ?
C3SA C4SA 1.54(4) . ?
C3SA H3S1 0.99 . ?
C3SA H3S2 0.99 . ?
C4SA H4S1 0.98 . ?
C4SA H4S2 0.98 . ?
C4SA H4S3 0.98 . ?
O1SB C3SX 1.49(2) . ?
O1SB H1SB 0.84 . ?
C1SB C3SX 1.51(4) . ?
C1SB H1S4 0.98 . ?
C1SB H1S5 0.98 . ?
C1SB H1S6 0.98 . ?
C2SB C2SX 1.49(3) . ?
C2SB H2S1 0.98 . ?
C2SB H2S2 0.98 . ?
C2SB H2S3 0.98 . ?
C2SX C3SX 1.42(4) . ?
C2SX H2S4 0.99 . ?
C2SX H2S5 0.99 . ?
C3SX H3SX 1.0001 . ?

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
C1B C1A C1F 119.2(7) . . ?
C1B C1A H1A 120.4 . . ?
C1F C1A H1A 120.4 . . ?
C1A C1B O1A 118.1(7) . . ?
C1A C1B C1C 121.7(7) . . ?
O1A C1B C1C 120.1(7) . . ?
C1D C1C C1B 117.7(7) . . ?
C1D C1C C4X 122.3(7) . . ?
C1B C1C C4X 120.0(7) . . ?
C1C C1D C1E 122.1(7) . . ?
C1C C1D H1D 119 . . ?
C1E C1D H1D 119 . . ?
C1F C1E C1D 118.3(7) . . ?
C1F C1E C3X 119.3(6) . . ?
C1D C1E C3X 122.5(6) . . ?
O1B C1F C1E 121.6(7) . . ?
O1B C1F C1A 117.3(7) . . ?
C1E C1F C1A 121.0(7) . . ?
C3E C1X C2C 109.9(6) . . ?
C3E C1X C1Y 113.0(6) . . ?
C2C C1X C1Y 113.7(6) . . ?
C3E C1X H1X 106.6 . . ?
C2C C1X H1X 106.6 . . ?
C1Y C1X H1X 106.6 . . ?
C1Z C1Y C1X 110.7(7) . . ?
C1Z C1Y H1Y1 109.5 . . ?
C1X C1Y H1Y1 109.5 . . ?
C1Z C1Y H1Y2 109.5 . . ?
C1X C1Y H1Y2 109.5 . . ?
H1Y1 C1Y H1Y2 108.1 . . ?
C1Y C1Z H1Z1 109.5 . . ?
C1Y C1Z H1Z2 109.5 . . ?
H1Z1 C1Z H1Z2 109.5 . . ?
C1Y C1Z H1Z3 109.5 . . ?
H1Z1 C1Z H1Z3 109.5 . . ?
H1Z2 C1Z H1Z3 109.5 . . ?
C2B C2A C2F 117.8(7) . . ?
C2B C2A H2A 121.1 . . ?
C2F C2A H2A 121.1 . . ?
C2C C2B C2A 123.2(7) . . ?
C2C C2B O2A 119.3(6) . . ?
C2A C2B O2A 117.4(6) . . ?
C2B C2C C2D 117.2(7) . . ?
C2B C2C C1X 120.7(6) . . ?
C2D C2C C1X 122.1(7) . . ?
C2E C2D C2C 122.3(7) . . ?
C2E C2D H2D 118.8 . . ?
C2C C2D H2D 118.8 . . ?
C2D C2E C2F 117.5(7) . . ?
C2D C2E C4X 122.2(7) . . ?
C2F C2E C4X 120.2(6) . . ?
C2E C2F C2A 121.9(6) . . ?
C2E C2F O2B 119.8(6) . . ?
C2A C2F O2B 118.0(6) . . ?
C2X C2Y C2Z 111.4(7) . . ?
C2X C2Y H2Y1 109.3 . . ?
C2Z C2Y H2Y1 109.3 . . ?
C2X C2Y H2Y2 109.3 . . ?
C2Z C2Y H2Y2 109.3 . . ?
H2Y1 C2Y H2Y2 108 . . ?
C2Y C2Z H2Z1 109.5 . . ?
C2Y C2Z H2Z2 109.5 . . ?
H2Z1 C2Z H2Z2 109.5 . . ?
C2Y C2Z H2Z3 109.5 . . ?
H2Z1 C2Z H2Z3 109.5 . . ?
H2Z2 C2Z H2Z3 109.5 . . ?
C3F C3A C3B 117.8(7) . . ?
C3F C3A H3A 121.1 . . ?
C3B C3A H3A 121.1 . . ?
C3C C3B C3A 122.6(7) . . ?
C3C C3B O3A 120.7(7) . . ?
C3A C3B O3A 116.7(6) . . ?
C3B C3C C3D 117.1(7) . . ?
C3B C3C C2X 120.9(7) . . ?
C3D C3C C2X 122.0(7) . . ?
C3C C3D C3E 123.0(7) . . ?
C3C C3D H3D 118.5 . . ?
C3E C3D H3D 118.5 . . ?
C3D C3E C3F 116.2(7) . . ?
C3D C3E C1X 123.3(7) . . ?
C3F C3E C1X 120.5(7) . . ?
C3A C3F C3E 123.2(7) . . ?
C3A C3F O3B 117.3(6) . . ?
C3E C3F O3B 119.2(6) . . ?
C3Z C3Y C3X 111.2(7) . . ?
C3Z C3Y H3Y1 109.4 . . ?
C3X C3Y H3Y1 109.4 . . ?
C3Z C3Y H3Y2 109.4 . . ?
C3X C3Y H3Y2 109.4 . . ?
H3Y1 C3Y H3Y2 108 . . ?
C3Y C3Z H3Z1 109.5 . . ?
C3Y C3Z H3Z2 109.5 . . ?
H3Z1 C3Z H3Z2 109.5 . . ?
C3Y C3Z H3Z3 109.5 . . ?
H3Z1 C3Z H3Z3 109.5 . . ?
H3Z2 C3Z H3Z3 109.5 . . ?
C4B C4A C4F 118.5(7) . . ?
C4B C4A H4A 120.7 . . ?
C4F C4A H4A 120.7 . . ?
C4C C4B C4A 120.6(7) . . ?
C4C C4B O4A 122.6(7) . . ?
C4A C4B O4A 116.7(7) . . ?
C4D C4C C4B 119.6(7) . . ?
C4D C4C C3X 122.3(7) . . ?
C4B C4C C3X 118.1(7) . . ?
C4C C4D C4E 121.8(7) . . ?
C4C C4D H4D 119.1 . . ?
C4E C4D H4D 119.1 . . ?
C4D C4E C4F 117.7(7) . . ?
C4D C4E C2X 122.1(7) . . ?
C4F C4E C2X 120.1(7) . . ?
C4E C4F C4A 121.8(7) . . ?
C4E C4F O4B 119.7(7) . . ?
C4A C4F O4B 118.5(7) . . ?
C4X C4Y C4Z 113.6(7) . . ?
C4X C4Y H4Y1 108.8 . . ?
C4Z C4Y H4Y1 108.8 . . ?
C4X C4Y H4Y2 108.8 . . ?
C4Z C4Y H4Y2 108.8 . . ?
H4Y1 C4Y H4Y2 107.7 . . ?
C4Y C4Z H4Z1 109.5 . . ?
C4Y C4Z H4Z2 109.5 . . ?
H4Z1 C4Z H4Z2 109.5 . . ?
C4Y C4Z H4Z3 109.5 . . ?
H4Z1 C4Z H4Z3 109.5 . . ?
H4Z2 C4Z H4Z3 109.5 . . ?
C23B C23A C23F 119.4(7) . . ?
C23B C23A P23 117.6(6) . . ?
C23F C23A P23 122.9(6) . . ?
C23A C23B C23C 121.0(8) . . ?
C23A C23B H23B 119.5 . . ?
C23C C23B H23B 119.5 . . ?
C23D C23C C23B 119.9(8) . . ?
C23D C23C H23C 120.1 . . ?
C23B C23C H23C 120.1 . . ?
C23C C23D C23E 119.6(7) . . ?
C23C C23D H23D 120.2 . . ?
C23E C23D H23D 120.2 . . ?
C23D C23E C23F 120.7(7) . . ?
C23D C23E H23E 119.7 . . ?
C23F C23E H23E 119.7 . . ?
C23E C23F C23A 119.4(7) . . ?
C23E C23F H23F 120.3 . . ?
C23A C23F H23F 120.3 . . ?
C34B C34A C34F 120.0(7) . . ?
C34B C34A P34 123.2(6) . . ?
C34F C34A P34 116.6(6) . . ?
C34A C34B C34C 120.2(8) . . ?
C34A C34B H34B 119.9 . . ?
C34C C34B H34B 119.9 . . ?
C34B C34C C34D 119.9(8) . . ?
C34B C34C H34C 120.1 . . ?
C34D C34C H34C 120.1 . . ?
C34E C34D C34C 120.1(8) . . ?
C34E C34D H34D 120 . . ?
C34C C34D H34D 120 . . ?
C34D C34E C34F 120.6(8) . . ?
C34D C34E H34E 119.7 . . ?
C34F C34E H34E 119.7 . . ?
C34E C34F C34A 119.2(8) . . ?
C34E C34F H34F 120.4 . . ?
C34A C34F H34F 120.4 . . ?
C12B C12A C12F 119.7(10) . . ?
C12B C12A P12 119.4(8) . . ?
C12F C12A P12 120.8(8) . . ?
C12A C12B C12C 123.7(14) . . ?
C12A C12B H12B 118.2 . . ?
C12C C12B H12B 118.2 . . ?
C12B C12C C12D 116.4(16) . . ?
C12B C12C H12C 121.8 . . ?
C12D C12C H12C 121.8 . . ?
C12E C12D C12C 120.7(13) . . ?
C12E C12D H12D 119.6 . . ?
C12C C12D H12D 119.6 . . ?
C12D C12E C12F 121.7(17) . . ?
C12D C12E H12E 119.2 . . ?
C12F C12E H12E 119.2 . . ?
C12A C12F C12E 117.7(15) . . ?
C12A C12F H12F 121.1 . . ?
C12E C12F H12F 121.1 . . ?
O4A C100 O1B 113.8(6) . . ?
O4A C100 H10A 108.8 . . ?
O1B C100 H10A 108.8 . . ?
O4A C100 H10B 108.8 . . ?
O1B C100 H10B 108.8 . . ?
H10A C100 H10B 107.7 . . ?
C2Y C2X C3C 115.1(6) . . ?
C2Y C2X C4E 114.0(6) . . ?
C3C C2X C4E 107.7(6) . . ?
C2Y C2X H2X 106.5 . . ?
C3C C2X H2X 106.5 . . ?
C4E C2X H2X 106.5 . . ?
C1E C3X C4C 109.4(6) . . ?
C1E C3X C3Y 113.7(6) . . ?
C4C C3X C3Y 113.8(7) . . ?
C1E C3X H3X 106.4 . . ?
C4C C3X H3X 106.4 . . ?
C3Y C3X H3X 106.4 . . ?
C4Y C4X C1C 114.1(7) . . ?
C4Y C4X C2E 114.5(6) . . ?
C1C C4X C2E 107.1(6) . . ?
C4Y C4X H4X 106.9 . . ?
C1C C4X H4X 106.9 . . ?
C2E C4X H4X 106.9 . . ?
C1B O1A P12 124.3(5) . . ?
C1F O1B C100 115.8(5) . . ?
C2B O2A P23 124.0(4) . . ?
C2F O2B P12 124.0(5) . . ?
C3B O3A P34 122.2(5) . . ?
C3F O3B P23 122.0(5) . . ?
C4B O4A C100 116.3(6) . . ?
C4F O4B P34 123.4(5) . . ?
O2B P12 O1A 104.6(3) . . ?
O2B P12 C12A 100.8(4) . . ?
O1A P12 C12A 99.3(4) . . ?
O2B P12 S12 115.3(2) . . ?
O1A P12 S12 115.6(2) . . ?
C12A P12 S12 118.7(4) . . ?
O23 P23 O2A 114.2(3) . . ?
O23 P23 O3B 113.7(3) . . ?
O2A P23 O3B 106.0(3) . . ?
O23 P23 C23A 116.7(4) . . ?
O2A P23 C23A 102.9(3) . . ?
O3B P23 C23A 101.9(3) . . ?
O34 P34 O4B 113.8(3) . . ?
O34 P34 O3A 114.5(3) . . ?
O4B P34 O3A 106.1(3) . . ?
O34 P34 C34A 116.8(4) . . ?
O4B P34 C34A 101.4(3) . . ?
O3A P34 C34A 102.7(3) . . ?
C2I O1I H1IA 109.5 . . ?
C2I C1I H1I1 109.5 . . ?
C2I C1I H1I2 109.5 . . ?
H1I1 C1I H1I2 109.5 . . ?
C2I C1I H1I3 109.5 . . ?
H1I1 C1I H1I3 109.5 . . ?
H1I2 C1I H1I3 109.5 . . ?
O1I C2I C3I 109.4(9) . . ?
O1I C2I C1I 111.1(9) . . ?
C3I C2I C1I 111.3(9) . . ?
O1I C2I H2I 108.3 . . ?
C3I C2I H2I 108.3 . . ?
C1I C2I H2I 108.3 . . ?
C3I C4I H4I1 109.5 . . ?
C3I C4I H4I2 109.5 . . ?
H4I1 C4I H4I2 109.5 . . ?
C3I C4I H4I3 109.5 . . ?
H4I1 C4I H4I3 109.5 . . ?
H4I2 C4I H4I3 109.5 . . ?
C2I C3I C4I 115.3(9) . . ?
C2I C3I H3I1 108.5 . . ?
C4I C3I H3I1 108.5 . . ?
C2I C3I H3I2 108.5 . . ?
C4I C3I H3I2 108.5 . . ?
H3I1 C3I H3I2 107.5 . . ?
O2W Na1 O2W 91(3) . 2_655 ?
O2W Na1 O1SA 155.3(13) . 2_655 ?
O2W Na1 O1SA 106.2(13) 2_655 2_655 ?
C2SA O1SA H1SA 109.5 . . ?
C2SA C1SA H1S1 109.5 . . ?
C2SA C1SA H1S2 109.5 . . ?
H1S1 C1SA H1S2 109.5 . . ?
C2SA C1SA H1S3 109.5 . . ?
H1S1 C1SA H1S3 109.5 . . ?
H1S2 C1SA H1S3 109.5 . . ?
C1SA C2SA O1SA 100(4) . . ?
C1SA C2SA C3SA 114(5) . . ?
O1SA C2SA C3SA 105(3) . . ?
C1SA C2SA H2SA 112.2 . . ?
O1SA C2SA H2SA 112.2 . . ?
C3SA C2SA H2SA 112.2 . . ?
C2SA C3SA C4SA 157(3) . . ?
C2SA C3SA H3S1 97 . . ?
C4SA C3SA H3S1 97 . . ?
C2SA C3SA H3S2 97 . . ?
C4SA C3SA H3S2 97 . . ?
H3S1 C3SA H3S2 103.5 . . ?
C3SA C4SA H4S1 109.5 . . ?
C3SA C4SA H4S2 109.5 . . ?
H4S1 C4SA H4S2 109.5 . . ?
C3SA C4SA H4S3 109.5 . . ?
H4S1 C4SA H4S3 109.5 . . ?
H4S2 C4SA H4S3 109.5 . . ?
C3SX O1SB H1SB 109.5 . . ?
C3SX C1SB H1S4 109.5 . . ?
C3SX C1SB H1S5 109.5 . . ?
H1S4 C1SB H1S5 109.5 . . ?
C3SX C1SB H1S6 109.5 . . ?
H1S4 C1SB H1S6 109.5 . . ?
H1S5 C1SB H1S6 109.5 . . ?
C2SX C2SB H2S1 109.5 . . ?
C2SX C2SB H2S2 109.5 . . ?
H2S1 C2SB H2S2 109.5 . . ?
C2SX C2SB H2S3 109.5 . . ?
H2S1 C2SB H2S3 109.5 . . ?
H2S2 C2SB H2S3 109.5 . . ?
C3SX C2SX C2SB 139(4) . . ?
C3SX C2SX H2S4 102.3 . . ?
C2SB C2SX H2S4 102.3 . . ?
C3SX C2SX H2S5 102.3 . . ?
C2SB C2SX H2S5 102.3 . . ?
H2S4 C2SX H2S5 104.9 . . ?
C2SX C3SX O1SB 104(2) . . ?
C2SX C3SX C1SB 88(2) . . ?
O1SB C3SX C1SB 104(2) . . ?
C2SX C3SX H3SX 118.3 . . ?
O1SB C3SX H3SX 118.3 . . ?
C1SB C3SX H3SX 118.3 . . ?


####################################################################### 
# 
# 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_2PO1PSMe2ButOH
_database_code_depnum_ccdc_archive 'CCDC 1544753'
_audit_update_record             
;
2017-05-10 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H49 O10 P3 S, 2.7(C4 H10 O), H2 O'
_chemical_formula_sum            'C65.8 H78 O13.7 P3 S'
_chemical_formula_weight         1213.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0179 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0496 0.0323 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2973 0.4350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3338 0.5584 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   24.150(5)
_cell_length_b                   15.847(3)
_cell_length_c                   31.397(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.99(3)
_cell_angle_gamma                90
_cell_volume                     11927(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    237
_cell_measurement_theta_min      2.184
_cell_measurement_theta_max      44.494

_exptl_crystal_description       'Small blocks'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             5147
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.752
_shelx_estimated_absorpt_T_min   0.727
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178


_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9333
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_av_R_equivalents  0.088
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.184
_diffrn_reflns_theta_max         44.494
_diffrn_reflns_theta_full        44.494
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9333
_reflns_number_gt                8558
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'Sir2014 (Burla, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows'
_computing_publication_material  enCIFer/publCIF


_refine_special_details          
;        
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq or Ufactors=1.5Ueq (for methyl and hydroxyl groups). 
Anisotropic thermal motion modeling as then been applied only to 
heteroatoms to avoid overrefinement. Geometric and thermal restrains 
(DFIX, DANG, DELU) have been used to model poorly ordered fragments.
Disordered solvent contributions corresponding to roughly 1-1.5 
2-butanol molecules, for each resorcinarene molecule, have been 
removed with Platon SQUEEZE routine.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1256P)²+92.9606P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9333
_refine_ls_number_parameters     740
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.1031
_refine_ls_wR_factor_ref         0.2622
_refine_ls_wR_factor_gt          0.2556
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.043
_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
C01_10 C 0.1575(4) 0.2434(6) 0.9268(3) 0.052(3) Uiso 1 1 d . . . . .
H01_10 H 0.123115 0.215229 0.928627 0.063 Uiso 1 1 calc R U . . .
C02_10 C 0.1746(4) 0.3092(6) 0.9547(3) 0.048(3) Uiso 1 1 d . . . . .
C03_10 C 0.2246(4) 0.3516(6) 0.9529(3) 0.043(2) Uiso 1 1 d . . . . .
C04_10 C 0.2573(4) 0.3252(6) 0.9227(3) 0.043(2) Uiso 1 1 d . . . . .
H04_10 H 0.291244 0.354291 0.920650 0.051 Uiso 1 1 calc R U . . .
C05_10 C 0.2431(4) 0.2574(6) 0.8945(3) 0.041(2) Uiso 1 1 d . . . . .
C06_10 C 0.1911(4) 0.2197(6) 0.8965(3) 0.050(3) Uiso 1 1 d . . . . .
C07_10 C 0.2390(4) 0.4293(6) 0.9814(3) 0.046(3) Uiso 1 1 d . . . . .
H07_10 H 0.219324 0.421781 1.007348 0.055 Uiso 1 1 calc R U . . .
C08_10 C 0.3000(4) 0.4373(6) 0.9974(3) 0.047(3) Uiso 1 1 d . . . . .
H08A_10 H 0.306849 0.493043 1.011337 0.057 Uiso 1 1 calc R U . . .
H08B_10 H 0.321824 0.434742 0.972723 0.057 Uiso 1 1 calc R U . . .
C09_10 C 0.3204(4) 0.3676(6) 1.0297(3) 0.057(3) Uiso 1 1 d . . . . .
H09A_10 H 0.359934 0.376498 1.039870 0.086 Uiso 1 1 calc R U . . .
H09B_10 H 0.315565 0.312445 1.015585 0.086 Uiso 1 1 calc R U . . .
H09C_10 H 0.298645 0.369475 1.054034 0.086 Uiso 1 1 calc R U . . .
O01_10 O 0.1402(3) 0.3319(4) 0.9860(2) 0.0541(18) Uani 1 1 d . . . . .
O02_10 O 0.1287(3) 0.4920(4) 0.99036(19) 0.0550(18) Uani 1 1 d . . . . .
P01_10 P 0.09606(12) 0.4054(2) 0.97848(9) 0.0624(9) Uani 1 1 d . . . . .
O09_10 O 0.0622(3) 0.4061(4) 0.9318(2) 0.0610(19) Uani 1 1 d . . . . .
C11_10 C 0.1376(4) 0.6050(6) 0.9410(3) 0.051(3) Uiso 1 1 d . . . . .
H11_10 H 0.100688 0.622105 0.944272 0.061 Uiso 1 1 calc R U . . .
C12_10 C 0.1689(4) 0.6500(6) 0.9151(3) 0.046(3) Uiso 1 1 d . . . . .
C13_10 C 0.2228(3) 0.6284(6) 0.9100(3) 0.039(2) Uiso 1 1 d . . . . .
C14_10 C 0.2435(4) 0.5554(6) 0.9315(3) 0.044(2) Uiso 1 1 d . . . . .
H14_10 H 0.280211 0.537672 0.927766 0.052 Uiso 1 1 calc R U . . .
C15_10 C 0.2136(4) 0.5070(6) 0.9582(3) 0.044(2) Uiso 1 1 d . . . . .
C16_10 C 0.1609(4) 0.5339(6) 0.9623(3) 0.051(3) Uiso 1 1 d . . . . .
C17_10 C 0.2567(4) 0.6786(6) 0.8817(3) 0.045(2) Uiso 1 1 d . . . . .
H17_10 H 0.241985 0.737667 0.881386 0.054 Uiso 1 1 calc R U . . .
C18_10 C 0.3189(4) 0.6839(6) 0.8991(3) 0.048(3) Uiso 1 1 d . . . . .
H18A_10 H 0.322356 0.700063 0.929810 0.058 Uiso 1 1 calc R U . . .
H18B_10 H 0.335911 0.627434 0.897253 0.058 Uiso 1 1 calc R U . . .
C19_10 C 0.3512(4) 0.7477(7) 0.8748(3) 0.060(3) Uiso 1 1 d . . . . .
H19A_10 H 0.389665 0.751740 0.888795 0.090 Uiso 1 1 calc R U . . .
H19B_10 H 0.333237 0.803085 0.875118 0.090 Uiso 1 1 calc R U . . .
H19C_10 H 0.351294 0.728840 0.845126 0.090 Uiso 1 1 calc R U . . .
O03_10 O 0.1461(2) 0.7246(4) 0.89663(18) 0.0461(17) Uani 1 1 d . . . . .
O04_10 O 0.1682(2) 0.7424(3) 0.82067(18) 0.0400(16) Uani 1 1 d . . . . .
P02_10 P 0.11832(11) 0.72901(16) 0.84854(8) 0.0500(8) Uani 1 1 d . . . . .
O10_10 O 0.0821(3) 0.6573(4) 0.8353(2) 0.0593(19) Uani 1 1 d . . . . .
C21_10 C 0.1882(4) 0.6434(6) 0.7671(3) 0.041(2) Uiso 1 1 d . . . . .
H21_10 H 0.157127 0.664365 0.748662 0.049 Uiso 1 1 calc R U . . .
C22_10 C 0.2222(4) 0.5812(6) 0.7535(3) 0.042(2) Uiso 1 1 d . . . . .
C23_10 C 0.2678(3) 0.5490(5) 0.7790(3) 0.037(2) Uiso 1 1 d . . . . .
C24_10 C 0.2778(4) 0.5828(5) 0.8208(3) 0.039(2) Uiso 1 1 d . . . . .
H24_10 H 0.308217 0.561148 0.839679 0.047 Uiso 1 1 calc R U . . .
C25_10 C 0.2455(3) 0.6464(5) 0.8356(3) 0.034(2) Uiso 1 1 d . . . . .
C26_10 C 0.2010(3) 0.6745(6) 0.8087(3) 0.039(2) Uiso 1 1 d . . . . .
C27_10 C 0.3052(3) 0.4805(6) 0.7638(3) 0.041(2) Uiso 1 1 d . . . . .
H27_10 H 0.303346 0.486796 0.731982 0.050 Uiso 1 1 calc R U . . .
C28_10 C 0.3650(4) 0.4867(6) 0.7813(3) 0.046(3) Uiso 1 1 d . . . . .
H28A_10 H 0.368783 0.477250 0.812704 0.056 Uiso 1 1 calc R U . . .
H28B_10 H 0.378456 0.544458 0.776314 0.056 Uiso 1 1 calc R U . . .
C29_10 C 0.4020(4) 0.4224(6) 0.7609(3) 0.056(3) Uiso 1 1 d . . . . .
H29A_10 H 0.440096 0.424763 0.775790 0.084 Uiso 1 1 calc R U . . .
H29B_10 H 0.402598 0.436305 0.730514 0.084 Uiso 1 1 calc R U . . .
H29C_10 H 0.386918 0.365514 0.763371 0.084 Uiso 1 1 calc R U . . .
O05_10 O 0.2116(2) 0.5549(3) 0.70996(17) 0.0416(16) Uani 1 1 d . . . . .
O06_10 O 0.2236(2) 0.3979(4) 0.70139(17) 0.0446(16) Uani 1 1 d . . . . .
P03_10 P 0.17964(11) 0.47249(15) 0.69267(8) 0.0477(7) Uani 1 1 d . U . . .
S01_10 S 0.11191(13) 0.45383(19) 0.71370(10) 0.0754(9) Uani 1 1 d . U . . .
C31_10 C 0.2071(4) 0.2889(6) 0.7511(3) 0.042(2) Uiso 1 1 d . . . . .
H31_10 H 0.178778 0.267260 0.730312 0.050 Uiso 1 1 calc R U . . .
C32_10 C 0.2204(4) 0.2484(6) 0.7903(3) 0.046(3) Uiso 1 1 d . . . . .
C33_10 C 0.2634(3) 0.2763(5) 0.8199(3) 0.037(2) Uiso 1 1 d . . . . .
C34_10 C 0.2901(4) 0.3515(6) 0.8103(3) 0.047(3) Uiso 1 1 d . . . . .
H34_10 H 0.318306 0.373421 0.831112 0.056 Uiso 1 1 calc R U . . .
C35_10 C 0.2774(4) 0.3960(6) 0.7719(3) 0.042(2) Uiso 1 1 d . . . . .
C36_10 C 0.2357(4) 0.3610(6) 0.7429(3) 0.045(3) Uiso 1 1 d . . . . .
C37_10 C 0.2800(3) 0.2296(6) 0.8617(3) 0.041(2) Uiso 1 1 d . . . . .
H37_10 H 0.270813 0.168968 0.855598 0.049 Uiso 1 1 calc R U . . .
C38_10 C 0.3417(4) 0.2319(6) 0.8787(3) 0.047(3) Uiso 1 1 d . . . . .
H38A_10 H 0.351875 0.290610 0.887013 0.056 Uiso 1 1 calc R U . . .
H38B_10 H 0.347623 0.196848 0.904947 0.056 Uiso 1 1 calc R U . . .
C39_10 C 0.3806(4) 0.2013(6) 0.8477(3) 0.051(3) Uiso 1 1 d . . . . .
H39A_10 H 0.418088 0.193725 0.863073 0.076 Uiso 1 1 calc R U . . .
H39B_10 H 0.381868 0.242980 0.824824 0.076 Uiso 1 1 calc R U . . .
H39C_10 H 0.367041 0.147339 0.835253 0.076 Uiso 1 1 calc R U . . .
O07_10 O 0.1907(3) 0.1735(3) 0.79726(19) 0.0504(17) Uani 1 1 d . . . . .
O08_10 O 0.1728(3) 0.1541(4) 0.8690(2) 0.0539(18) Uani 1 1 d . . . . .
C40_10 C 0.1475(4) 0.1750(6) 0.8275(3) 0.038(2) Uiso 1 1 d . . . . .
H40A_10 H 0.130546 0.231826 0.827693 0.045 Uiso 1 1 calc R U . . .
H40B_10 H 0.117621 0.133870 0.818062 0.045 Uiso 1 1 calc R U . . .
C41_10 C 0.0589(3) 0.3928(6) 1.0233(2) 0.076(3) Uiso 1 1 d G . . . .
C42_10 C 0.0489(3) 0.4620(4) 1.0484(3) 0.082(4) Uiso 1 1 d G . . . .
H42_10 H 0.059432 0.516927 1.040312 0.098 Uiso 1 1 calc R U . . .
C43_10 C 0.0235(4) 0.4510(5) 1.0855(3) 0.109(5) Uiso 1 1 d G . . . .
H43_10 H 0.016679 0.498322 1.102651 0.131 Uiso 1 1 calc R U . . .
C44_10 C 0.0081(3) 0.3707(6) 1.0974(2) 0.101(4) Uiso 1 1 d G . . . .
H44_10 H -0.009279 0.363107 1.122676 0.121 Uiso 1 1 calc R U . . .
C45_10 C 0.0181(4) 0.3014(5) 1.0722(3) 0.112(5) Uiso 1 1 d G . . . .
H45_10 H 0.007516 0.246496 1.080361 0.134 Uiso 1 1 calc R U . . .
C46_10 C 0.0435(4) 0.3124(5) 1.0352(3) 0.101(4) Uiso 1 1 d G . . . .
H46_10 H 0.050269 0.265099 1.018021 0.121 Uiso 1 1 calc R U . . .
C51_10 C 0.0870(2) 0.8303(3) 0.8478(2) 0.053(3) Uiso 1 1 d G . . . .
C52_10 C 0.0314(2) 0.8376(4) 0.8305(2) 0.061(3) Uiso 1 1 d G . . . .
H52_10 H 0.011180 0.789071 0.819867 0.073 Uiso 1 1 calc R U . . .
C53_10 C 0.0054(2) 0.9161(4) 0.8287(2) 0.072(3) Uiso 1 1 d G . . . .
H53_10 H -0.032532 0.921084 0.816833 0.086 Uiso 1 1 calc R U . . .
C54_10 C 0.0350(3) 0.9871(4) 0.8442(3) 0.088(4) Uiso 1 1 d G . . . .
H54_10 H 0.017288 1.040739 0.842954 0.106 Uiso 1 1 calc R U . . .
C55_10 C 0.0906(3) 0.9798(4) 0.8615(2) 0.076(3) Uiso 1 1 d G . . . .
H55_10 H 0.110822 1.028381 0.872109 0.091 Uiso 1 1 calc R U . . .
C56_10 C 0.1166(2) 0.9014(4) 0.8633(2) 0.064(3) Uiso 1 1 d G . . . .
H56_10 H 0.154536 0.896368 0.875143 0.077 Uiso 1 1 calc R U . . .
C61_10 C 0.1810(2) 0.4880(4) 0.63611(15) 0.046(3) Uiso 1 1 d G . . . .
C62_10 C 0.13185(19) 0.4876(4) 0.60804(19) 0.054(3) Uiso 1 1 d G . . . .
H62_10 H 0.097260 0.476807 0.618535 0.065 Uiso 1 1 calc R U . . .
C63_10 C 0.1333(2) 0.5029(4) 0.56459(18) 0.059(3) Uiso 1 1 d G . . . .
H63_10 H 0.099704 0.502594 0.545403 0.070 Uiso 1 1 calc R U . . .
C64_10 C 0.1839(3) 0.5186(4) 0.54923(15) 0.066(3) Uiso 1 1 d G . . . .
H64_10 H 0.184905 0.529067 0.519541 0.079 Uiso 1 1 calc R U . . .
C65_10 C 0.2331(2) 0.5190(4) 0.57731(19) 0.057(3) Uiso 1 1 d G . . . .
H65_10 H 0.267663 0.529753 0.566811 0.069 Uiso 1 1 calc R U . . .
C66_10 C 0.23162(19) 0.5037(4) 0.62075(18) 0.052(3) Uiso 1 1 d G . . . .
H66_10 H 0.265221 0.503965 0.639942 0.062 Uiso 1 1 calc R U . . .
C1_11 C 0.1416(4) 0.4425(7) 0.8383(4) 0.072(3) Uiso 1 1 d . . . . .
H1A_11 H 0.167598 0.397704 0.849106 0.108 Uiso 1 1 calc R U . . .
H1B_11 H 0.137133 0.482302 0.861547 0.108 Uiso 1 1 calc R U . . .
H1C_11 H 0.156326 0.472295 0.814786 0.108 Uiso 1 1 calc R U . . .
C2_11 C 0.0822(6) 0.4017(10) 0.8212(5) 0.128(6) Uiso 1 1 d D . . . .
H2_11 H 0.087504 0.368930 0.794813 0.154 Uiso 1 1 calc R U . . .
C3_11 C 0.0411(6) 0.4690(11) 0.8078(5) 0.124(5) Uiso 1 1 d . . . . .
H3A_11 H 0.035865 0.504040 0.833083 0.149 Uiso 1 1 calc R U . . .
H3B_11 H 0.056481 0.505742 0.786599 0.149 Uiso 1 1 calc R U . . .
C4_11 C -0.0127(6) 0.4374(10) 0.7891(5) 0.109(5) Uiso 1 1 d . . . . .
H4A_11 H -0.039579 0.483919 0.785893 0.164 Uiso 1 1 calc R U . . .
H4B_11 H -0.025558 0.394124 0.807925 0.164 Uiso 1 1 calc R U . . .
H4C_11 H -0.009246 0.412790 0.760932 0.164 Uiso 1 1 calc R U . . .
OH_11 O 0.0625(5) 0.3427(6) 0.8510(3) 0.142(4) Uani 1 1 d D . . . .
HH_11 H 0.063282 0.365636 0.875218 0.213 Uiso 1 1 calc R U . . .
C1_12 C 0.4445(6) 0.4536(10) 0.9645(5) 0.118(5) Uiso 1 1 d . . . . .
H1A_12 H 0.416243 0.418757 0.975999 0.177 Uiso 1 1 calc R U . . .
H1B_12 H 0.461064 0.492444 0.986809 0.177 Uiso 1 1 calc R U . . .
H1C_12 H 0.473662 0.417208 0.955377 0.177 Uiso 1 1 calc R U . . .
C2_12 C 0.4190(5) 0.5010(9) 0.9285(4) 0.085(4) Uiso 1 1 d . . . . .
H2_12 H 0.390954 0.537334 0.940779 0.103 Uiso 1 1 calc R U . . .
C3_12 C 0.4533(4) 0.5629(7) 0.9055(3) 0.065(3) Uiso 1 1 d . . . . .
H3A_12 H 0.481300 0.530559 0.891703 0.078 Uiso 1 1 calc R U . . .
H3B_12 H 0.428223 0.590765 0.882431 0.078 Uiso 1 1 calc R U . . .
C4_12 C 0.4827(6) 0.6292(10) 0.9328(5) 0.124(5) Uiso 1 1 d . . . . .
H4A_12 H 0.505538 0.663218 0.915483 0.185 Uiso 1 1 calc R U . . .
H4B_12 H 0.506820 0.602748 0.956414 0.185 Uiso 1 1 calc R U . . .
H4C_12 H 0.455369 0.665500 0.944399 0.185 Uiso 1 1 calc R U . . .
OH_12 O 0.3874(3) 0.4493(5) 0.9004(3) 0.085(2) Uani 1 1 d . . . . .
HH_12 H 0.408498 0.419810 0.886999 0.127 Uiso 1 1 calc R U . . .
O_16 O -0.0049(4) 0.4779(5) 0.6539(3) 0.095(3) Uani 1 1 d D . . . .
H1_16 H 0.027(3) 0.475(8) 0.670(4) 0.143 Uiso 1 1 d D U . . .
H2_16 H -0.022(4) 0.523(5) 0.661(4) 0.143 Uiso 1 1 d D U . . .
C01_20 C 0.2070(3) 0.4152(5) 0.2466(3) 0.036(2) Uiso 1 1 d . . . . .
H01_20 H 0.182347 0.439142 0.223862 0.043 Uiso 1 1 calc R U . . .
C02_20 C 0.2348(3) 0.3405(6) 0.2410(3) 0.037(2) Uiso 1 1 d . . . . .
C03_20 C 0.2709(3) 0.3028(5) 0.2732(3) 0.031(2) Uiso 1 1 d . . . . .
C04_20 C 0.2790(3) 0.3462(5) 0.3123(3) 0.034(2) Uiso 1 1 d . . . . .
H04_20 H 0.303159 0.322243 0.335290 0.040 Uiso 1 1 calc R U . . .
C05_20 C 0.2533(3) 0.4229(5) 0.3191(3) 0.032(2) Uiso 1 1 d . . . . .
C06_20 C 0.2162(3) 0.4540(5) 0.2862(3) 0.031(2) Uiso 1 1 d . . . . .
C07_20 C 0.2971(3) 0.2165(5) 0.2671(3) 0.032(2) Uiso 1 1 d . . . . .
H07_20 H 0.299726 0.210243 0.235760 0.039 Uiso 1 1 calc R U . . .
C08_20 C 0.3559(3) 0.2075(6) 0.2900(3) 0.040(2) Uiso 1 1 d . . . . .
H08A_20 H 0.368907 0.148969 0.286450 0.048 Uiso 1 1 calc R U . . .
H08B_20 H 0.355332 0.217671 0.321066 0.048 Uiso 1 1 calc R U . . .
C09_20 C 0.3969(4) 0.2689(6) 0.2730(3) 0.049(3) Uiso 1 1 d . . . . .
H09A_20 H 0.434157 0.260558 0.288605 0.073 Uiso 1 1 calc R U . . .
H09B_20 H 0.384690 0.326968 0.277037 0.073 Uiso 1 1 calc R U . . .
H09C_20 H 0.398139 0.258356 0.242332 0.073 Uiso 1 1 calc R U . . .
O01_20 O 0.2284(2) 0.3029(3) 0.19930(17) 0.0369(15) Uani 1 1 d . . . . .
O02_20 O 0.2110(2) 0.1453(3) 0.20606(16) 0.0360(15) Uani 1 1 d . . . . .
P01_20 P 0.18430(10) 0.23060(14) 0.18515(7) 0.0368(7) Uani 1 1 d . . . . .
O09_20 O 0.0303(2) 0.2859(3) 0.40731(18) 0.0434(16) Uani 1 1 d . . . . .
C11_20 C 0.1751(3) 0.0618(5) 0.2592(3) 0.031(2) Uiso 1 1 d . . . . .
H11_20 H 0.145932 0.043520 0.238251 0.037 Uiso 1 1 calc R U . . .
C12_20 C 0.1806(3) 0.0297(5) 0.3011(3) 0.032(2) Uiso 1 1 d . . . . .
C13_20 C 0.2228(3) 0.0552(5) 0.3320(3) 0.032(2) Uiso 1 1 d . . . . .
C14_20 C 0.2595(3) 0.1152(5) 0.3205(3) 0.032(2) Uiso 1 1 d . . . . .
H14_20 H 0.288176 0.134539 0.341601 0.038 Uiso 1 1 calc R U . . .
C15_20 C 0.2134(3) 0.1207(5) 0.2496(3) 0.035(2) Uiso 1 1 d . . . . .
C16_20 C 0.2563(3) 0.1493(5) 0.2788(3) 0.031(2) Uiso 1 1 d . . . . .
C17_20 C 0.2269(3) 0.0204(5) 0.3781(3) 0.034(2) Uiso 1 1 d . . . . .
H17_20 H 0.210892 -0.037818 0.375862 0.040 Uiso 1 1 calc R U . . .
C18_20 C 0.2856(3) 0.0118(6) 0.4004(3) 0.036(2) Uiso 1 1 d . . . . .
H18A_20 H 0.283968 -0.004183 0.430691 0.043 Uiso 1 1 calc R U . . .
H18B_20 H 0.304460 0.067235 0.400192 0.043 Uiso 1 1 calc R U . . .
C19_20 C 0.3200(4) -0.0535(7) 0.3796(4) 0.067(3) Uiso 1 1 d . . . . .
H19A_20 H 0.357003 -0.058014 0.396068 0.101 Uiso 1 1 calc R U . . .
H19B_20 H 0.323799 -0.036228 0.350130 0.101 Uiso 1 1 calc R U . . .
H19C_20 H 0.301197 -0.108417 0.379204 0.101 Uiso 1 1 calc R U . . .
O03_20 O 0.1433(2) -0.0352(3) 0.30964(16) 0.0343(15) Uani 1 1 d . . . . .
O04_20 O 0.1124(2) -0.0231(3) 0.38364(17) 0.0356(15) Uani 1 1 d . . . . .
P02_20 P 0.08957(10) -0.02310(14) 0.33370(7) 0.0349(7) Uani 1 1 d . . . . .
O10_20 O 0.0549(2) 0.0501(3) 0.32001(18) 0.0438(16) Uani 1 1 d . . . . .
C21_20 C 0.0989(3) 0.0969(5) 0.4275(3) 0.035(2) Uiso 1 1 d . . . . .
H21_20 H 0.061000 0.081081 0.428053 0.042 Uiso 1 1 calc R U . . .
C22_20 C 0.1214(3) 0.1679(5) 0.4498(3) 0.031(2) Uiso 1 1 d . . . . .
C23_20 C 0.1748(3) 0.1927(5) 0.4500(3) 0.030(2) Uiso 1 1 d . . . . .
C24_20 C 0.2085(3) 0.1438(5) 0.4260(3) 0.033(2) Uiso 1 1 d . . . . .
H24_20 H 0.246128 0.160398 0.425315 0.040 Uiso 1 1 calc R U . . .
C25_20 C 0.1892(3) 0.0722(5) 0.4034(3) 0.032(2) Uiso 1 1 d . . . . .
C26_20 C 0.1345(3) 0.0499(6) 0.4044(3) 0.039(2) Uiso 1 1 d . . . . .
C27_20 C 0.1975(3) 0.2717(5) 0.4737(3) 0.032(2) Uiso 1 1 d . . . . .
H27_20 H 0.173997 0.280714 0.497412 0.038 Uiso 1 1 calc R U . . .
C28_20 C 0.2569(3) 0.2623(6) 0.4949(3) 0.041(2) Uiso 1 1 d . . . . .
H28A_20 H 0.282044 0.257504 0.472341 0.050 Uiso 1 1 calc R U . . .
H28B_20 H 0.259975 0.209352 0.511742 0.050 Uiso 1 1 calc R U . . .
C29_20 C 0.2764(4) 0.3360(6) 0.5246(3) 0.054(3) Uiso 1 1 d . . . . .
H29A_20 H 0.312893 0.322705 0.540288 0.081 Uiso 1 1 calc R U . . .
H29B_20 H 0.249338 0.345375 0.544955 0.081 Uiso 1 1 calc R U . . .
H29C_20 H 0.279342 0.387104 0.507394 0.081 Uiso 1 1 calc R U . . .
O05_20 O 0.0847(2) 0.2118(3) 0.47384(17) 0.0385(15) Uani 1 1 d . . . . .
O06_20 O 0.0956(2) 0.3700(3) 0.46497(17) 0.0343(15) Uani 1 1 d . . . . .
P03_20 P 0.05300(10) 0.29452(14) 0.45444(8) 0.0389(7) Uani 1 1 d . . . . .
S01_20 S 0.10986(11) 0.25333(16) 0.19494(8) 0.0531(7) Uani 1 1 d . . . . .
C31_20 C 0.1267(3) 0.4569(5) 0.4106(3) 0.032(2) Uiso 1 1 d . . . . .
H31_20 H 0.091469 0.484504 0.407781 0.038 Uiso 1 1 calc R U . . .
C32_20 C 0.1675(3) 0.4816(5) 0.3861(3) 0.035(2) Uiso 1 1 d . . . . .
C33_20 C 0.2193(3) 0.4424(5) 0.3895(3) 0.033(2) Uiso 1 1 d . . . . .
C34_20 C 0.2276(3) 0.3745(5) 0.4189(3) 0.033(2) Uiso 1 1 d . . . . .
H34_20 H 0.262322 0.345586 0.421523 0.040 Uiso 1 1 calc R U . . .
C35_20 C 0.1874(3) 0.3485(5) 0.4439(3) 0.032(2) Uiso 1 1 d . . . . .
C36_20 C 0.1380(3) 0.3914(5) 0.4392(3) 0.032(2) Uiso 1 1 d . . . . .
C37_20 C 0.2634(3) 0.4689(5) 0.3622(3) 0.033(2) Uiso 1 1 d . . . . .
H37_20 H 0.257226 0.530310 0.355981 0.039 Uiso 1 1 calc R U . . .
C38_20 C 0.3228(3) 0.4603(6) 0.3847(3) 0.038(2) Uiso 1 1 d . . . . .
H38A_20 H 0.325627 0.492176 0.411986 0.045 Uiso 1 1 calc R U . . .
H38B_20 H 0.329814 0.400164 0.391883 0.045 Uiso 1 1 calc R U . . .
C39_20 C 0.3679(3) 0.4912(6) 0.3590(3) 0.040(2) Uiso 1 1 d . . . . .
H39A_20 H 0.404090 0.489372 0.376916 0.061 Uiso 1 1 calc R U . . .
H39B_20 H 0.359806 0.549327 0.349551 0.061 Uiso 1 1 calc R U . . .
H39C_20 H 0.369165 0.454888 0.333847 0.061 Uiso 1 1 calc R U . . .
O33_20 O 0.1556(2) 0.5495(3) 0.35767(17) 0.0357(15) Uani 1 1 d . . . . .
O32_20 O 0.1880(2) 0.5306(3) 0.29043(17) 0.0349(15) Uani 1 1 d . . . . .
C40_20 C 0.1419(3) 0.5279(6) 0.3140(3) 0.037(2) Uiso 1 1 d . . . . .
H40A_20 H 0.125960 0.470293 0.312153 0.045 Uiso 1 1 calc R U . . .
H40B_20 H 0.112938 0.567202 0.300792 0.045 Uiso 1 1 calc R U . . .
C41_20 C 0.1992(2) 0.2129(4) 0.13158(15) 0.038(2) Uiso 1 1 d G . . . .
C42_20 C 0.15580(17) 0.2058(4) 0.09841(19) 0.053(3) Uiso 1 1 d G . . . .
H42_20 H 0.118322 0.213068 0.104042 0.064 Uiso 1 1 calc R U . . .
C43_20 C 0.1672(2) 0.1881(4) 0.05699(16) 0.062(3) Uiso 1 1 d G . . . .
H43_20 H 0.137498 0.183325 0.034318 0.074 Uiso 1 1 calc R U . . .
C44_20 C 0.2220(3) 0.1775(4) 0.04875(15) 0.060(3) Uiso 1 1 d G . . . .
H44_20 H 0.229803 0.165452 0.020440 0.072 Uiso 1 1 calc R U . . .
C45_20 C 0.26546(19) 0.1846(4) 0.08192(19) 0.065(3) Uiso 1 1 d G . . . .
H45_20 H 0.302933 0.177323 0.076287 0.078 Uiso 1 1 calc R U . . .
C46_20 C 0.25407(19) 0.2022(4) 0.12334(17) 0.046(3) Uiso 1 1 d G . . . .
H46_20 H 0.283758 0.207065 0.146012 0.055 Uiso 1 1 calc R U . . .
C51_20 C 0.0573(2) -0.1236(3) 0.3276(2) 0.041(2) Uiso 1 1 d G . . . .
C52_20 C 0.0056(2) -0.1285(3) 0.3028(2) 0.058(3) Uiso 1 1 d G . . . .
H52_20 H -0.011303 -0.078887 0.290171 0.070 Uiso 1 1 calc R U . . .
C53_20 C -0.0213(2) -0.2058(4) 0.2966(2) 0.075(3) Uiso 1 1 d G . . . .
H53_20 H -0.056607 -0.209096 0.279678 0.090 Uiso 1 1 calc R U . . .
C54_20 C 0.0035(3) -0.2783(3) 0.3151(2) 0.072(3) Uiso 1 1 d G . . . .
H54_20 H -0.014873 -0.331183 0.310827 0.087 Uiso 1 1 calc R U . . .
C55_20 C 0.0552(3) -0.2735(3) 0.3398(2) 0.064(3) Uiso 1 1 d G . . . .
H55_20 H 0.072165 -0.323061 0.352469 0.077 Uiso 1 1 calc R U . . .
C56_20 C 0.0821(2) -0.1961(4) 0.34606(19) 0.049(3) Uiso 1 1 d G . . . .
H56_20 H 0.117469 -0.192852 0.362962 0.059 Uiso 1 1 calc R U . . .
C61_20 C 0.0039(2) 0.3142(4) 0.49039(17) 0.038(2) Uiso 1 1 d G . . . .
C62_20 C -0.0521(2) 0.2979(4) 0.47693(16) 0.050(3) Uiso 1 1 d G . . . .
H62_20 H -0.063006 0.275498 0.449104 0.060 Uiso 1 1 calc R U . . .
C63_20 C -0.09203(17) 0.3142(4) 0.5042(2) 0.059(3) Uiso 1 1 d G . . . .
H63_20 H -0.130265 0.303098 0.495000 0.070 Uiso 1 1 calc R U . . .
C64_20 C -0.0760(2) 0.3470(4) 0.54491(19) 0.063(3) Uiso 1 1 d G . . . .
H64_20 H -0.103336 0.358164 0.563546 0.076 Uiso 1 1 calc R U . . .
C65_20 C -0.0201(3) 0.3633(4) 0.55837(16) 0.062(3) Uiso 1 1 d G . . . .
H65_20 H -0.009149 0.385630 0.586196 0.074 Uiso 1 1 calc R U . . .
C66_20 C 0.01987(18) 0.3469(4) 0.53111(19) 0.056(3) Uiso 1 1 d G . . . .
H66_20 H 0.058111 0.358029 0.540301 0.067 Uiso 1 1 calc R U . . .
C1_21 C 0.1273(4) 0.2567(7) 0.3237(3) 0.064(3) Uiso 1 1 d . . . . .
H1A_21 H 0.157210 0.296902 0.332767 0.096 Uiso 1 1 calc R U . . .
H1B_21 H 0.139082 0.218928 0.301785 0.096 Uiso 1 1 calc R U . . .
H1C_21 H 0.119002 0.223418 0.348465 0.096 Uiso 1 1 calc R U . . .
C2_21 C 0.0700(5) 0.3094(7) 0.3033(4) 0.093(4) Uiso 1 1 d D . . . .
H2_21 H 0.081664 0.343413 0.279095 0.112 Uiso 1 1 calc R U . . .
C3_21 C 0.0261(6) 0.2588(10) 0.2847(5) 0.109(5) Uiso 1 1 d . . . . .
H3A_21 H 0.012185 0.223427 0.307166 0.131 Uiso 1 1 calc R U . . .
H3B_21 H 0.039791 0.220721 0.263292 0.131 Uiso 1 1 calc R U . . .
C4_21 C -0.0196(5) 0.3104(8) 0.2639(4) 0.078(3) Uiso 1 1 d . . . . .
H4A_21 H -0.050823 0.273876 0.252854 0.116 Uiso 1 1 calc R U . . .
H4B_21 H -0.006685 0.341817 0.240054 0.116 Uiso 1 1 calc R U . . .
H4C_21 H -0.031852 0.350166 0.284722 0.116 Uiso 1 1 calc R U . . .
OH_21 O 0.0536(3) 0.3704(4) 0.3335(2) 0.068(2) Uani 1 1 d D . . . .
HH_21 H 0.054958 0.348115 0.357906 0.102 Uiso 1 1 calc R U . . .
O_26 O -0.0255(3) 0.1332(4) 0.3677(2) 0.0600(19) Uani 1 1 d D . . . .
H1_26 H -0.011(3) 0.182(3) 0.375(3) 0.090 Uiso 1 1 d D U . . .
H2_26 H -0.005(3) 0.109(5) 0.350(3) 0.090 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C01_10 C06_10 1.376(13) . ?
C01_10 C02_10 1.392(13) . ?
C01_10 H01_10 0.9500 . ?
C02_10 C03_10 1.389(12) . ?
C02_10 O01_10 1.410(11) . ?
C03_10 C04_10 1.371(12) . ?
C03_10 C07_10 1.538(13) . ?
C04_10 C05_10 1.408(12) . ?
C04_10 H04_10 0.9500 . ?
C05_10 C06_10 1.399(12) . ?
C05_10 C37_10 1.508(12) . ?
C06_10 O08_10 1.388(11) . ?
C07_10 C08_10 1.502(12) . ?
C07_10 C15_10 1.520(13) . ?
C07_10 H07_10 1.0000 . ?
C08_10 C09_10 1.538(13) . ?
C08_10 H08A_10 0.9900 . ?
C08_10 H08B_10 0.9900 . ?
C09_10 H09A_10 0.9800 . ?
C09_10 H09B_10 0.9800 . ?
C09_10 H09C_10 0.9800 . ?
O01_10 P01_10 1.577(7) . ?
O02_10 C16_10 1.411(11) . ?
O02_10 P01_10 1.603(7) . ?
P01_10 O09_10 1.590(7) . ?
P01_10 C41_10 1.771(7) . ?
C11_10 C12_10 1.374(13) . ?
C11_10 C16_10 1.394(13) . ?
C11_10 H11_10 0.9500 . ?
C12_10 C13_10 1.375(12) . ?
C12_10 O03_10 1.398(11) . ?
C13_10 C14_10 1.401(12) . ?
C13_10 C17_10 1.506(12) . ?
C14_10 C15_10 1.402(12) . ?
C14_10 H14_10 0.9500 . ?
C15_10 C16_10 1.361(12) . ?
C17_10 C25_10 1.526(12) . ?
C17_10 C18_10 1.537(12) . ?
C17_10 H17_10 1.0000 . ?
C18_10 C19_10 1.535(13) . ?
C18_10 H18A_10 0.9900 . ?
C18_10 H18B_10 0.9900 . ?
C19_10 H19A_10 0.9800 . ?
C19_10 H19B_10 0.9800 . ?
C19_10 H19C_10 0.9800 . ?
O03_10 P02_10 1.578(6) . ?
O04_10 C26_10 1.413(10) . ?
O04_10 P02_10 1.587(6) . ?
P02_10 O10_10 1.463(7) . ?
P02_10 C51_10 1.774(6) . ?
C21_10 C22_10 1.383(12) . ?
C21_10 C26_10 1.396(12) . ?
C21_10 H21_10 0.9500 . ?
C22_10 C23_10 1.379(12) . ?
C22_10 O05_10 1.422(10) . ?
C23_10 C24_10 1.410(12) . ?
C23_10 C27_10 1.525(12) . ?
C24_10 C25_10 1.390(12) . ?
C24_10 H24_10 0.9500 . ?
C25_10 C26_10 1.358(11) . ?
C27_10 C28_10 1.486(12) . ?
C27_10 C35_10 1.533(13) . ?
C27_10 H27_10 1.0000 . ?
C28_10 C29_10 1.545(13) . ?
C28_10 H28A_10 0.9900 . ?
C28_10 H28B_10 0.9900 . ?
C29_10 H29A_10 0.9800 . ?
C29_10 H29B_10 0.9800 . ?
C29_10 H29C_10 0.9800 . ?
O05_10 P03_10 1.579(6) . ?
O06_10 C36_10 1.427(11) . ?
O06_10 P03_10 1.590(6) . ?
P03_10 C61_10 1.797(5) . ?
P03_10 S01_10 1.861(4) . ?
C31_10 C36_10 1.375(12) . ?
C31_10 C32_10 1.391(12) . ?
C31_10 H31_10 0.9500 . ?
C32_10 C33_10 1.381(12) . ?
C32_10 O07_10 1.418(11) . ?
C33_10 C34_10 1.405(12) . ?
C33_10 C37_10 1.515(12) . ?
C34_10 C35_10 1.400(12) . ?
C34_10 H34_10 0.9500 . ?
C35_10 C36_10 1.386(12) . ?
C37_10 C38_10 1.520(12) . ?
C37_10 H37_10 1.0000 . ?
C38_10 C39_10 1.512(12) . ?
C38_10 H38A_10 0.9900 . ?
C38_10 H38B_10 0.9900 . ?
C39_10 H39A_10 0.9800 . ?
C39_10 H39B_10 0.9800 . ?
C39_10 H39C_10 0.9800 . ?
O07_10 C40_10 1.494(10) . ?
O08_10 C40_10 1.411(10) . ?
C40_10 H40A_10 0.9900 . ?
C40_10 H40B_10 0.9900 . ?
C41_10 C42_10 1.3900 . ?
C41_10 C46_10 1.3900 . ?
C42_10 C43_10 1.3900 . ?
C42_10 H42_10 0.9500 . ?
C43_10 C44_10 1.3900 . ?
C43_10 H43_10 0.9500 . ?
C44_10 C45_10 1.3900 . ?
C44_10 H44_10 0.9500 . ?
C45_10 C46_10 1.3900 . ?
C45_10 H45_10 0.9500 . ?
C46_10 H46_10 0.9500 . ?
C51_10 C52_10 1.3900 . ?
C51_10 C56_10 1.3900 . ?
C52_10 C53_10 1.3900 . ?
C52_10 H52_10 0.9500 . ?
C53_10 C54_10 1.3900 . ?
C53_10 H53_10 0.9500 . ?
C54_10 C55_10 1.3900 . ?
C54_10 H54_10 0.9500 . ?
C55_10 C56_10 1.3900 . ?
C55_10 H55_10 0.9500 . ?
C56_10 H56_10 0.9500 . ?
C61_10 C62_10 1.3900 . ?
C61_10 C66_10 1.3900 . ?
C62_10 C63_10 1.3900 . ?
C62_10 H62_10 0.9500 . ?
C63_10 C64_10 1.3900 . ?
C63_10 H63_10 0.9500 . ?
C64_10 C65_10 1.3900 . ?
C64_10 H64_10 0.9500 . ?
C65_10 C66_10 1.3900 . ?
C65_10 H65_10 0.9500 . ?
C66_10 H66_10 0.9500 . ?
C1_11 C2_11 1.605(18) . ?
C1_11 H1A_11 0.9800 . ?
C1_11 H1B_11 0.9800 . ?
C1_11 H1C_11 0.9800 . ?
C2_11 OH_11 1.443(6) . ?
C2_11 C3_11 1.48(2) . ?
C2_11 H2_11 1.0000 . ?
C3_11 C4_11 1.448(18) . ?
C3_11 H3A_11 0.9900 . ?
C3_11 H3B_11 0.9900 . ?
C4_11 H4A_11 0.9800 . ?
C4_11 H4B_11 0.9800 . ?
C4_11 H4C_11 0.9800 . ?
OH_11 HH_11 0.8400 . ?
C1_12 C2_12 1.433(17) . ?
C1_12 H1A_12 0.9800 . ?
C1_12 H1B_12 0.9800 . ?
C1_12 H1C_12 0.9800 . ?
C2_12 OH_12 1.367(14) . ?
C2_12 C3_12 1.522(16) . ?
C2_12 H2_12 1.0000 . ?
C3_12 C4_12 1.481(17) . ?
C3_12 H3A_12 0.9900 . ?
C3_12 H3B_12 0.9900 . ?
C4_12 H4A_12 0.9800 . ?
C4_12 H4B_12 0.9800 . ?
C4_12 H4C_12 0.9800 . ?
OH_12 HH_12 0.8400 . ?
O_16 H1_16 0.872(6) . ?
O_16 H2_16 0.871(6) . ?
C01_20 C06_20 1.382(11) . ?
C01_20 C02_20 1.383(12) . ?
C01_20 H01_20 0.9500 . ?
C02_20 C03_20 1.388(11) . ?
C02_20 O01_20 1.429(10) . ?
C03_20 C04_20 1.401(11) . ?
C03_20 C07_20 1.527(12) . ?
C04_20 C05_20 1.393(11) . ?
C04_20 H04_20 0.9500 . ?
C05_20 C06_20 1.374(11) . ?
C05_20 C37_20 1.531(12) . ?
C06_20 O32_20 1.406(10) . ?
C07_20 C08_20 1.518(11) . ?
C07_20 C16_20 1.524(11) . ?
C07_20 H07_20 1.0000 . ?
C08_20 C09_20 1.531(12) . ?
C08_20 H08A_20 0.9900 . ?
C08_20 H08B_20 0.9900 . ?
C09_20 H09A_20 0.9800 . ?
C09_20 H09B_20 0.9800 . ?
C09_20 H09C_20 0.9800 . ?
O01_20 P01_20 1.592(6) . ?
O02_20 C15_20 1.416(10) . ?
O02_20 P01_20 1.604(6) . ?
P01_20 C41_20 1.785(5) . ?
P01_20 S01_20 1.895(4) . ?
O09_20 P03_20 1.520(6) . ?
C11_20 C15_20 1.373(11) . ?
C11_20 C12_20 1.400(11) . ?
C11_20 H11_20 0.9500 . ?
C12_20 C13_20 1.380(11) . ?
C12_20 O03_20 1.414(10) . ?
C13_20 C14_20 1.377(11) . ?
C13_20 C17_20 1.541(12) . ?
C14_20 C16_20 1.409(11) . ?
C14_20 H14_20 0.9500 . ?
C15_20 C16_20 1.374(11) . ?
C17_20 C18_20 1.507(11) . ?
C17_20 C25_20 1.520(12) . ?
C17_20 H17_20 1.0000 . ?
C18_20 C19_20 1.523(13) . ?
C18_20 H18A_20 0.9900 . ?
C18_20 H18B_20 0.9900 . ?
C19_20 H19A_20 0.9800 . ?
C19_20 H19B_20 0.9800 . ?
C19_20 H19C_20 0.9800 . ?
O03_20 P02_20 1.590(6) . ?
O04_20 C26_20 1.402(10) . ?
O04_20 P02_20 1.598(6) . ?
P02_20 O10_20 1.464(6) . ?
P02_20 C51_20 1.773(5) . ?
C21_20 C22_20 1.399(11) . ?
C21_20 C26_20 1.406(12) . ?
C21_20 H21_20 0.9500 . ?
C22_20 C23_20 1.347(11) . ?
C22_20 O05_20 1.415(10) . ?
C23_20 C24_20 1.405(11) . ?
C23_20 C27_20 1.524(11) . ?
C24_20 C25_20 1.388(11) . ?
C24_20 H24_20 0.9500 . ?
C25_20 C26_20 1.370(11) . ?
C27_20 C28_20 1.515(11) . ?
C27_20 C35_20 1.536(12) . ?
C27_20 H27_20 1.0000 . ?
C28_20 C29_20 1.532(13) . ?
C28_20 H28A_20 0.9900 . ?
C28_20 H28B_20 0.9900 . ?
C29_20 H29A_20 0.9800 . ?
C29_20 H29B_20 0.9800 . ?
C29_20 H29C_20 0.9800 . ?
O05_20 P03_20 1.601(6) . ?
O06_20 C36_20 1.420(10) . ?
O06_20 P03_20 1.587(6) . ?
P03_20 C61_20 1.762(5) . ?
C31_20 C32_20 1.379(11) . ?
C31_20 C36_20 1.379(11) . ?
C31_20 H31_20 0.9500 . ?
C32_20 C33_20 1.391(11) . ?
C32_20 O33_20 1.404(10) . ?
C33_20 C34_20 1.415(11) . ?
C33_20 C37_20 1.502(11) . ?
C34_20 C35_20 1.385(11) . ?
C34_20 H34_20 0.9500 . ?
C35_20 C36_20 1.366(11) . ?
C37_20 C38_20 1.525(11) . ?
C37_20 H37_20 1.0000 . ?
C38_20 C39_20 1.515(12) . ?
C38_20 H38A_20 0.9900 . ?
C38_20 H38B_20 0.9900 . ?
C39_20 H39A_20 0.9800 . ?
C39_20 H39B_20 0.9800 . ?
C39_20 H39C_20 0.9800 . ?
O33_20 C40_20 1.413(10) . ?
O32_20 C40_20 1.410(10) . ?
C40_20 H40A_20 0.9900 . ?
C40_20 H40B_20 0.9900 . ?
C41_20 C42_20 1.3900 . ?
C41_20 C46_20 1.3900 . ?
C42_20 C43_20 1.3900 . ?
C42_20 H42_20 0.9500 . ?
C43_20 C44_20 1.3900 . ?
C43_20 H43_20 0.9500 . ?
C44_20 C45_20 1.3900 . ?
C44_20 H44_20 0.9500 . ?
C45_20 C46_20 1.3900 . ?
C45_20 H45_20 0.9500 . ?
C46_20 H46_20 0.9500 . ?
C51_20 C52_20 1.3900 . ?
C51_20 C56_20 1.3900 . ?
C52_20 C53_20 1.3900 . ?
C52_20 H52_20 0.9500 . ?
C53_20 C54_20 1.3900 . ?
C53_20 H53_20 0.9500 . ?
C54_20 C55_20 1.3900 . ?
C54_20 H54_20 0.9500 . ?
C55_20 C56_20 1.3900 . ?
C55_20 H55_20 0.9500 . ?
C56_20 H56_20 0.9500 . ?
C61_20 C62_20 1.3900 . ?
C61_20 C66_20 1.3900 . ?
C62_20 C63_20 1.3900 . ?
C62_20 H62_20 0.9500 . ?
C63_20 C64_20 1.3900 . ?
C63_20 H63_20 0.9500 . ?
C64_20 C65_20 1.3900 . ?
C64_20 H64_20 0.9500 . ?
C65_20 C66_20 1.3900 . ?
C65_20 H65_20 0.9500 . ?
C66_20 H66_20 0.9500 . ?
C1_21 C2_21 1.675(15) . ?
C1_21 H1A_21 0.9800 . ?
C1_21 H1B_21 0.9800 . ?
C1_21 H1C_21 0.9800 . ?
C2_21 C3_21 1.398(17) . ?
C2_21 OH_21 1.445(6) . ?
C2_21 H2_21 1.0000 . ?
C3_21 C4_21 1.463(16) . ?
C3_21 H3A_21 0.9900 . ?
C3_21 H3B_21 0.9900 . ?
C4_21 H4A_21 0.9800 . ?
C4_21 H4B_21 0.9800 . ?
C4_21 H4C_21 0.9800 . ?
OH_21 HH_21 0.8400 . ?
O_26 H1_26 0.869(6) . ?
O_26 H2_26 0.869(6) . ?

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
C06_10 C01_10 C02_10 119.0(9) . . ?
C06_10 C01_10 H01_10 120.5 . . ?
C02_10 C01_10 H01_10 120.5 . . ?
C03_10 C02_10 C01_10 122.0(9) . . ?
C03_10 C02_10 O01_10 119.5(8) . . ?
C01_10 C02_10 O01_10 118.5(8) . . ?
C04_10 C03_10 C02_10 117.2(9) . . ?
C04_10 C03_10 C07_10 122.5(8) . . ?
C02_10 C03_10 C07_10 120.1(8) . . ?
C03_10 C04_10 C05_10 123.5(9) . . ?
C03_10 C04_10 H04_10 118.3 . . ?
C05_10 C04_10 H04_10 118.3 . . ?
C06_10 C05_10 C04_10 116.7(8) . . ?
C06_10 C05_10 C37_10 121.0(8) . . ?
C04_10 C05_10 C37_10 122.2(8) . . ?
C01_10 C06_10 O08_10 117.6(8) . . ?
C01_10 C06_10 C05_10 121.5(9) . . ?
O08_10 C06_10 C05_10 120.8(8) . . ?
C08_10 C07_10 C15_10 114.5(8) . . ?
C08_10 C07_10 C03_10 114.0(8) . . ?
C15_10 C07_10 C03_10 108.7(7) . . ?
C08_10 C07_10 H07_10 106.3 . . ?
C15_10 C07_10 H07_10 106.3 . . ?
C03_10 C07_10 H07_10 106.3 . . ?
C07_10 C08_10 C09_10 112.5(8) . . ?
C07_10 C08_10 H08A_10 109.1 . . ?
C09_10 C08_10 H08A_10 109.1 . . ?
C07_10 C08_10 H08B_10 109.1 . . ?
C09_10 C08_10 H08B_10 109.1 . . ?
H08A_10 C08_10 H08B_10 107.8 . . ?
C08_10 C09_10 H09A_10 109.5 . . ?
C08_10 C09_10 H09B_10 109.5 . . ?
H09A_10 C09_10 H09B_10 109.5 . . ?
C08_10 C09_10 H09C_10 109.5 . . ?
H09A_10 C09_10 H09C_10 109.5 . . ?
H09B_10 C09_10 H09C_10 109.5 . . ?
C02_10 O01_10 P01_10 121.9(6) . . ?
C16_10 O02_10 P01_10 123.5(6) . . ?
O01_10 P01_10 O09_10 114.0(4) . . ?
O01_10 P01_10 O02_10 107.0(4) . . ?
O09_10 P01_10 O02_10 113.1(4) . . ?
O01_10 P01_10 C41_10 101.3(4) . . ?
O09_10 P01_10 C41_10 118.7(4) . . ?
O02_10 P01_10 C41_10 101.2(4) . . ?
C12_10 C11_10 C16_10 119.0(9) . . ?
C12_10 C11_10 H11_10 120.5 . . ?
C16_10 C11_10 H11_10 120.5 . . ?
C11_10 C12_10 C13_10 122.4(9) . . ?
C11_10 C12_10 O03_10 117.9(8) . . ?
C13_10 C12_10 O03_10 119.5(8) . . ?
C12_10 C13_10 C14_10 116.0(8) . . ?
C12_10 C13_10 C17_10 121.8(8) . . ?
C14_10 C13_10 C17_10 122.2(8) . . ?
C13_10 C14_10 C15_10 124.1(8) . . ?
C13_10 C14_10 H14_10 118.0 . . ?
C15_10 C14_10 H14_10 118.0 . . ?
C16_10 C15_10 C14_10 116.1(9) . . ?
C16_10 C15_10 C07_10 122.5(9) . . ?
C14_10 C15_10 C07_10 121.4(8) . . ?
C15_10 C16_10 C11_10 122.4(9) . . ?
C15_10 C16_10 O02_10 120.2(9) . . ?
C11_10 C16_10 O02_10 117.4(8) . . ?
C13_10 C17_10 C25_10 109.6(7) . . ?
C13_10 C17_10 C18_10 113.3(7) . . ?
C25_10 C17_10 C18_10 114.2(7) . . ?
C13_10 C17_10 H17_10 106.4 . . ?
C25_10 C17_10 H17_10 106.4 . . ?
C18_10 C17_10 H17_10 106.4 . . ?
C19_10 C18_10 C17_10 113.1(8) . . ?
C19_10 C18_10 H18A_10 109.0 . . ?
C17_10 C18_10 H18A_10 109.0 . . ?
C19_10 C18_10 H18B_10 109.0 . . ?
C17_10 C18_10 H18B_10 109.0 . . ?
H18A_10 C18_10 H18B_10 107.8 . . ?
C18_10 C19_10 H19A_10 109.5 . . ?
C18_10 C19_10 H19B_10 109.5 . . ?
H19A_10 C19_10 H19B_10 109.5 . . ?
C18_10 C19_10 H19C_10 109.5 . . ?
H19A_10 C19_10 H19C_10 109.5 . . ?
H19B_10 C19_10 H19C_10 109.5 . . ?
C12_10 O03_10 P02_10 122.3(5) . . ?
C26_10 O04_10 P02_10 122.1(5) . . ?
O10_10 P02_10 O03_10 114.1(4) . . ?
O10_10 P02_10 O04_10 114.5(4) . . ?
O03_10 P02_10 O04_10 105.7(3) . . ?
O10_10 P02_10 C51_10 117.4(4) . . ?
O03_10 P02_10 C51_10 100.6(3) . . ?
O04_10 P02_10 C51_10 102.9(3) . . ?
C22_10 C21_10 C26_10 118.0(8) . . ?
C22_10 C21_10 H21_10 121.0 . . ?
C26_10 C21_10 H21_10 121.0 . . ?
C23_10 C22_10 C21_10 123.1(9) . . ?
C23_10 C22_10 O05_10 119.2(8) . . ?
C21_10 C22_10 O05_10 117.5(8) . . ?
C22_10 C23_10 C24_10 115.7(8) . . ?
C22_10 C23_10 C27_10 122.9(8) . . ?
C24_10 C23_10 C27_10 121.4(8) . . ?
C25_10 C24_10 C23_10 123.2(8) . . ?
C25_10 C24_10 H24_10 118.4 . . ?
C23_10 C24_10 H24_10 118.4 . . ?
C26_10 C25_10 C24_10 117.6(8) . . ?
C26_10 C25_10 C17_10 121.0(8) . . ?
C24_10 C25_10 C17_10 121.2(8) . . ?
C25_10 C26_10 C21_10 122.3(8) . . ?
C25_10 C26_10 O04_10 120.7(8) . . ?
C21_10 C26_10 O04_10 116.7(7) . . ?
C28_10 C27_10 C23_10 115.0(7) . . ?
C28_10 C27_10 C35_10 115.0(8) . . ?
C23_10 C27_10 C35_10 106.4(7) . . ?
C28_10 C27_10 H27_10 106.6 . . ?
C23_10 C27_10 H27_10 106.6 . . ?
C35_10 C27_10 H27_10 106.6 . . ?
C27_10 C28_10 C29_10 112.9(8) . . ?
C27_10 C28_10 H28A_10 109.0 . . ?
C29_10 C28_10 H28A_10 109.0 . . ?
C27_10 C28_10 H28B_10 109.0 . . ?
C29_10 C28_10 H28B_10 109.0 . . ?
H28A_10 C28_10 H28B_10 107.8 . . ?
C28_10 C29_10 H29A_10 109.5 . . ?
C28_10 C29_10 H29B_10 109.5 . . ?
H29A_10 C29_10 H29B_10 109.5 . . ?
C28_10 C29_10 H29C_10 109.5 . . ?
H29A_10 C29_10 H29C_10 109.5 . . ?
H29B_10 C29_10 H29C_10 109.5 . . ?
C22_10 O05_10 P03_10 126.6(5) . . ?
C36_10 O06_10 P03_10 121.3(5) . . ?
O05_10 P03_10 O06_10 105.5(3) . . ?
O05_10 P03_10 C61_10 99.2(3) . . ?
O06_10 P03_10 C61_10 100.3(3) . . ?
O05_10 P03_10 S01_10 115.0(3) . . ?
O06_10 P03_10 S01_10 114.7(3) . . ?
C61_10 P03_10 S01_10 119.7(2) . . ?
C36_10 C31_10 C32_10 118.7(9) . . ?
C36_10 C31_10 H31_10 120.6 . . ?
C32_10 C31_10 H31_10 120.6 . . ?
C33_10 C32_10 C31_10 121.6(9) . . ?
C33_10 C32_10 O07_10 121.1(8) . . ?
C31_10 C32_10 O07_10 117.2(8) . . ?
C32_10 C33_10 C34_10 116.9(8) . . ?
C32_10 C33_10 C37_10 121.7(8) . . ?
C34_10 C33_10 C37_10 121.3(8) . . ?
C35_10 C34_10 C33_10 123.7(9) . . ?
C35_10 C34_10 H34_10 118.2 . . ?
C33_10 C34_10 H34_10 118.2 . . ?
C36_10 C35_10 C34_10 115.5(8) . . ?
C36_10 C35_10 C27_10 122.5(8) . . ?
C34_10 C35_10 C27_10 121.9(8) . . ?
C31_10 C36_10 C35_10 123.4(9) . . ?
C31_10 C36_10 O06_10 117.3(8) . . ?
C35_10 C36_10 O06_10 119.2(8) . . ?
C05_10 C37_10 C33_10 109.5(7) . . ?
C05_10 C37_10 C38_10 112.9(7) . . ?
C33_10 C37_10 C38_10 115.9(7) . . ?
C05_10 C37_10 H37_10 105.9 . . ?
C33_10 C37_10 H37_10 105.9 . . ?
C38_10 C37_10 H37_10 105.9 . . ?
C39_10 C38_10 C37_10 115.2(8) . . ?
C39_10 C38_10 H38A_10 108.5 . . ?
C37_10 C38_10 H38A_10 108.5 . . ?
C39_10 C38_10 H38B_10 108.5 . . ?
C37_10 C38_10 H38B_10 108.5 . . ?
H38A_10 C38_10 H38B_10 107.5 . . ?
C38_10 C39_10 H39A_10 109.5 . . ?
C38_10 C39_10 H39B_10 109.5 . . ?
H39A_10 C39_10 H39B_10 109.5 . . ?
C38_10 C39_10 H39C_10 109.5 . . ?
H39A_10 C39_10 H39C_10 109.5 . . ?
H39B_10 C39_10 H39C_10 109.5 . . ?
C32_10 O07_10 C40_10 119.4(6) . . ?
C06_10 O08_10 C40_10 117.9(7) . . ?
O08_10 C40_10 O07_10 109.0(6) . . ?
O08_10 C40_10 H40A_10 109.9 . . ?
O07_10 C40_10 H40A_10 109.9 . . ?
O08_10 C40_10 H40B_10 109.9 . . ?
O07_10 C40_10 H40B_10 109.9 . . ?
H40A_10 C40_10 H40B_10 108.3 . . ?
C42_10 C41_10 C46_10 120.0 . . ?
C42_10 C41_10 P01_10 120.1(5) . . ?
C46_10 C41_10 P01_10 119.7(5) . . ?
C43_10 C42_10 C41_10 120.0 . . ?
C43_10 C42_10 H42_10 120.0 . . ?
C41_10 C42_10 H42_10 120.0 . . ?
C42_10 C43_10 C44_10 120.0 . . ?
C42_10 C43_10 H43_10 120.0 . . ?
C44_10 C43_10 H43_10 120.0 . . ?
C45_10 C44_10 C43_10 120.0 . . ?
C45_10 C44_10 H44_10 120.0 . . ?
C43_10 C44_10 H44_10 120.0 . . ?
C44_10 C45_10 C46_10 120.0 . . ?
C44_10 C45_10 H45_10 120.0 . . ?
C46_10 C45_10 H45_10 120.0 . . ?
C45_10 C46_10 C41_10 120.0 . . ?
C45_10 C46_10 H46_10 120.0 . . ?
C41_10 C46_10 H46_10 120.0 . . ?
C52_10 C51_10 C56_10 120.0 . . ?
C52_10 C51_10 P02_10 118.1(4) . . ?
C56_10 C51_10 P02_10 121.9(4) . . ?
C53_10 C52_10 C51_10 120.0 . . ?
C53_10 C52_10 H52_10 120.0 . . ?
C51_10 C52_10 H52_10 120.0 . . ?
C54_10 C53_10 C52_10 120.0 . . ?
C54_10 C53_10 H53_10 120.0 . . ?
C52_10 C53_10 H53_10 120.0 . . ?
C53_10 C54_10 C55_10 120.0 . . ?
C53_10 C54_10 H54_10 120.0 . . ?
C55_10 C54_10 H54_10 120.0 . . ?
C56_10 C55_10 C54_10 120.0 . . ?
C56_10 C55_10 H55_10 120.0 . . ?
C54_10 C55_10 H55_10 120.0 . . ?
C55_10 C56_10 C51_10 120.0 . . ?
C55_10 C56_10 H56_10 120.0 . . ?
C51_10 C56_10 H56_10 120.0 . . ?
C62_10 C61_10 C66_10 120.0 . . ?
C62_10 C61_10 P03_10 120.6(3) . . ?
C66_10 C61_10 P03_10 119.3(3) . . ?
C63_10 C62_10 C61_10 120.0 . . ?
C63_10 C62_10 H62_10 120.0 . . ?
C61_10 C62_10 H62_10 120.0 . . ?
C64_10 C63_10 C62_10 120.0 . . ?
C64_10 C63_10 H63_10 120.0 . . ?
C62_10 C63_10 H63_10 120.0 . . ?
C63_10 C64_10 C65_10 120.0 . . ?
C63_10 C64_10 H64_10 120.0 . . ?
C65_10 C64_10 H64_10 120.0 . . ?
C66_10 C65_10 C64_10 120.0 . . ?
C66_10 C65_10 H65_10 120.0 . . ?
C64_10 C65_10 H65_10 120.0 . . ?
C65_10 C66_10 C61_10 120.0 . . ?
C65_10 C66_10 H66_10 120.0 . . ?
C61_10 C66_10 H66_10 120.0 . . ?
C2_11 C1_11 H1A_11 109.5 . . ?
C2_11 C1_11 H1B_11 109.5 . . ?
H1A_11 C1_11 H1B_11 109.5 . . ?
C2_11 C1_11 H1C_11 109.5 . . ?
H1A_11 C1_11 H1C_11 109.5 . . ?
H1B_11 C1_11 H1C_11 109.5 . . ?
OH_11 C2_11 C3_11 112.9(13) . . ?
OH_11 C2_11 C1_11 113.3(12) . . ?
C3_11 C2_11 C1_11 110.2(12) . . ?
OH_11 C2_11 H2_11 106.7 . . ?
C3_11 C2_11 H2_11 106.7 . . ?
C1_11 C2_11 H2_11 106.7 . . ?
C4_11 C3_11 C2_11 113.8(14) . . ?
C4_11 C3_11 H3A_11 108.8 . . ?
C2_11 C3_11 H3A_11 108.8 . . ?
C4_11 C3_11 H3B_11 108.8 . . ?
C2_11 C3_11 H3B_11 108.8 . . ?
H3A_11 C3_11 H3B_11 107.7 . . ?
C3_11 C4_11 H4A_11 109.5 . . ?
C3_11 C4_11 H4B_11 109.5 . . ?
H4A_11 C4_11 H4B_11 109.5 . . ?
C3_11 C4_11 H4C_11 109.5 . . ?
H4A_11 C4_11 H4C_11 109.5 . . ?
H4B_11 C4_11 H4C_11 109.5 . . ?
C2_11 OH_11 HH_11 109.5 . . ?
C2_12 C1_12 H1A_12 109.5 . . ?
C2_12 C1_12 H1B_12 109.5 . . ?
H1A_12 C1_12 H1B_12 109.5 . . ?
C2_12 C1_12 H1C_12 109.5 . . ?
H1A_12 C1_12 H1C_12 109.5 . . ?
H1B_12 C1_12 H1C_12 109.5 . . ?
OH_12 C2_12 C1_12 110.4(12) . . ?
OH_12 C2_12 C3_12 111.9(10) . . ?
C1_12 C2_12 C3_12 120.3(12) . . ?
OH_12 C2_12 H2_12 104.2 . . ?
C1_12 C2_12 H2_12 104.2 . . ?
C3_12 C2_12 H2_12 104.2 . . ?
C4_12 C3_12 C2_12 115.7(11) . . ?
C4_12 C3_12 H3A_12 108.3 . . ?
C2_12 C3_12 H3A_12 108.3 . . ?
C4_12 C3_12 H3B_12 108.3 . . ?
C2_12 C3_12 H3B_12 108.3 . . ?
H3A_12 C3_12 H3B_12 107.4 . . ?
C3_12 C4_12 H4A_12 109.5 . . ?
C3_12 C4_12 H4B_12 109.5 . . ?
H4A_12 C4_12 H4B_12 109.5 . . ?
C3_12 C4_12 H4C_12 109.5 . . ?
H4A_12 C4_12 H4C_12 109.5 . . ?
H4B_12 C4_12 H4C_12 109.5 . . ?
C2_12 OH_12 HH_12 109.5 . . ?
H1_16 O_16 H2_16 109.0(11) . . ?
C06_20 C01_20 C02_20 117.9(8) . . ?
C06_20 C01_20 H01_20 121.1 . . ?
C02_20 C01_20 H01_20 121.1 . . ?
C01_20 C02_20 C03_20 123.3(8) . . ?
C01_20 C02_20 O01_20 118.3(7) . . ?
C03_20 C02_20 O01_20 118.4(7) . . ?
C02_20 C03_20 C04_20 115.8(8) . . ?
C02_20 C03_20 C07_20 121.9(7) . . ?
C04_20 C03_20 C07_20 122.2(7) . . ?
C05_20 C04_20 C03_20 123.1(8) . . ?
C05_20 C04_20 H04_20 118.5 . . ?
C03_20 C04_20 H04_20 118.5 . . ?
C06_20 C05_20 C04_20 117.4(8) . . ?
C06_20 C05_20 C37_20 120.8(7) . . ?
C04_20 C05_20 C37_20 121.7(7) . . ?
C05_20 C06_20 C01_20 122.4(8) . . ?
C05_20 C06_20 O32_20 121.2(7) . . ?
C01_20 C06_20 O32_20 116.3(7) . . ?
C08_20 C07_20 C16_20 114.5(7) . . ?
C08_20 C07_20 C03_20 113.7(7) . . ?
C16_20 C07_20 C03_20 107.9(6) . . ?
C08_20 C07_20 H07_20 106.7 . . ?
C16_20 C07_20 H07_20 106.7 . . ?
C03_20 C07_20 H07_20 106.7 . . ?
C07_20 C08_20 C09_20 112.5(7) . . ?
C07_20 C08_20 H08A_20 109.1 . . ?
C09_20 C08_20 H08A_20 109.1 . . ?
C07_20 C08_20 H08B_20 109.1 . . ?
C09_20 C08_20 H08B_20 109.1 . . ?
H08A_20 C08_20 H08B_20 107.8 . . ?
C08_20 C09_20 H09A_20 109.5 . . ?
C08_20 C09_20 H09B_20 109.5 . . ?
H09A_20 C09_20 H09B_20 109.5 . . ?
C08_20 C09_20 H09C_20 109.5 . . ?
H09A_20 C09_20 H09C_20 109.5 . . ?
H09B_20 C09_20 H09C_20 109.5 . . ?
C02_20 O01_20 P01_20 123.3(5) . . ?
C15_20 O02_20 P01_20 126.4(5) . . ?
O01_20 P01_20 O02_20 105.7(3) . . ?
O01_20 P01_20 C41_20 99.9(3) . . ?
O02_20 P01_20 C41_20 97.8(3) . . ?
O01_20 P01_20 S01_20 115.7(2) . . ?
O02_20 P01_20 S01_20 115.9(2) . . ?
C41_20 P01_20 S01_20 119.2(2) . . ?
C15_20 C11_20 C12_20 117.7(8) . . ?
C15_20 C11_20 H11_20 121.2 . . ?
C12_20 C11_20 H11_20 121.2 . . ?
C13_20 C12_20 C11_20 122.1(8) . . ?
C13_20 C12_20 O03_20 120.8(7) . . ?
C11_20 C12_20 O03_20 116.9(7) . . ?
C14_20 C13_20 C12_20 117.4(8) . . ?
C14_20 C13_20 C17_20 121.6(7) . . ?
C12_20 C13_20 C17_20 120.9(7) . . ?
C13_20 C14_20 C16_20 123.0(8) . . ?
C13_20 C14_20 H14_20 118.5 . . ?
C16_20 C14_20 H14_20 118.5 . . ?
C11_20 C15_20 C16_20 123.4(8) . . ?
C11_20 C15_20 O02_20 116.7(7) . . ?
C16_20 C15_20 O02_20 119.5(7) . . ?
C15_20 C16_20 C14_20 116.4(7) . . ?
C15_20 C16_20 C07_20 121.8(7) . . ?
C14_20 C16_20 C07_20 121.8(7) . . ?
C18_20 C17_20 C25_20 113.3(7) . . ?
C18_20 C17_20 C13_20 114.7(7) . . ?
C25_20 C17_20 C13_20 108.8(7) . . ?
C18_20 C17_20 H17_20 106.5 . . ?
C25_20 C17_20 H17_20 106.5 . . ?
C13_20 C17_20 H17_20 106.5 . . ?
C17_20 C18_20 C19_20 113.1(7) . . ?
C17_20 C18_20 H18A_20 108.9 . . ?
C19_20 C18_20 H18A_20 108.9 . . ?
C17_20 C18_20 H18B_20 108.9 . . ?
C19_20 C18_20 H18B_20 108.9 . . ?
H18A_20 C18_20 H18B_20 107.8 . . ?
C18_20 C19_20 H19A_20 109.5 . . ?
C18_20 C19_20 H19B_20 109.5 . . ?
H19A_20 C19_20 H19B_20 109.5 . . ?
C18_20 C19_20 H19C_20 109.5 . . ?
H19A_20 C19_20 H19C_20 109.5 . . ?
H19B_20 C19_20 H19C_20 109.5 . . ?
C12_20 O03_20 P02_20 125.3(5) . . ?
C26_20 O04_20 P02_20 121.5(5) . . ?
O10_20 P02_20 O03_20 115.3(3) . . ?
O10_20 P02_20 O04_20 113.9(3) . . ?
O03_20 P02_20 O04_20 105.2(3) . . ?
O10_20 P02_20 C51_20 116.8(3) . . ?
O03_20 P02_20 C51_20 102.3(3) . . ?
O04_20 P02_20 C51_20 101.6(3) . . ?
C22_20 C21_20 C26_20 117.2(8) . . ?
C22_20 C21_20 H21_20 121.4 . . ?
C26_20 C21_20 H21_20 121.4 . . ?
C23_20 C22_20 C21_20 123.4(8) . . ?
C23_20 C22_20 O05_20 121.0(7) . . ?
C21_20 C22_20 O05_20 115.5(7) . . ?
C22_20 C23_20 C24_20 116.9(7) . . ?
C22_20 C23_20 C27_20 121.9(7) . . ?
C24_20 C23_20 C27_20 121.2(7) . . ?
C25_20 C24_20 C23_20 123.0(8) . . ?
C25_20 C24_20 H24_20 118.5 . . ?
C23_20 C24_20 H24_20 118.5 . . ?
C26_20 C25_20 C24_20 117.5(8) . . ?
C26_20 C25_20 C17_20 120.9(7) . . ?
C24_20 C25_20 C17_20 121.6(7) . . ?
C25_20 C26_20 O04_20 121.0(8) . . ?
C25_20 C26_20 C21_20 121.9(8) . . ?
O04_20 C26_20 C21_20 117.0(7) . . ?
C28_20 C27_20 C23_20 113.5(7) . . ?
C28_20 C27_20 C35_20 114.6(7) . . ?
C23_20 C27_20 C35_20 109.5(6) . . ?
C28_20 C27_20 H27_20 106.2 . . ?
C23_20 C27_20 H27_20 106.2 . . ?
C35_20 C27_20 H27_20 106.2 . . ?
C27_20 C28_20 C29_20 113.4(7) . . ?
C27_20 C28_20 H28A_20 108.9 . . ?
C29_20 C28_20 H28A_20 108.9 . . ?
C27_20 C28_20 H28B_20 108.9 . . ?
C29_20 C28_20 H28B_20 108.9 . . ?
H28A_20 C28_20 H28B_20 107.7 . . ?
C28_20 C29_20 H29A_20 109.5 . . ?
C28_20 C29_20 H29B_20 109.5 . . ?
H29A_20 C29_20 H29B_20 109.5 . . ?
C28_20 C29_20 H29C_20 109.5 . . ?
H29A_20 C29_20 H29C_20 109.5 . . ?
H29B_20 C29_20 H29C_20 109.5 . . ?
C22_20 O05_20 P03_20 120.1(5) . . ?
C36_20 O06_20 P03_20 123.7(5) . . ?
O09_20 P03_20 O06_20 114.7(3) . . ?
O09_20 P03_20 O05_20 113.3(3) . . ?
O06_20 P03_20 O05_20 105.6(3) . . ?
O09_20 P03_20 C61_20 116.7(3) . . ?
O06_20 P03_20 C61_20 101.8(3) . . ?
O05_20 P03_20 C61_20 103.3(3) . . ?
C32_20 C31_20 C36_20 118.6(8) . . ?
C32_20 C31_20 H31_20 120.7 . . ?
C36_20 C31_20 H31_20 120.7 . . ?
C31_20 C32_20 C33_20 121.9(8) . . ?
C31_20 C32_20 O33_20 117.9(7) . . ?
C33_20 C32_20 O33_20 120.2(7) . . ?
C32_20 C33_20 C34_20 116.4(8) . . ?
C32_20 C33_20 C37_20 121.6(8) . . ?
C34_20 C33_20 C37_20 122.0(7) . . ?
C35_20 C34_20 C33_20 122.9(8) . . ?
C35_20 C34_20 H34_20 118.5 . . ?
C33_20 C34_20 H34_20 118.5 . . ?
C36_20 C35_20 C34_20 117.0(8) . . ?
C36_20 C35_20 C27_20 122.1(7) . . ?
C34_20 C35_20 C27_20 120.8(7) . . ?
C35_20 C36_20 C31_20 123.1(8) . . ?
C35_20 C36_20 O06_20 120.0(7) . . ?
C31_20 C36_20 O06_20 116.9(7) . . ?
C33_20 C37_20 C38_20 113.8(7) . . ?
C33_20 C37_20 C05_20 108.9(7) . . ?
C38_20 C37_20 C05_20 113.9(7) . . ?
C33_20 C37_20 H37_20 106.6 . . ?
C38_20 C37_20 H37_20 106.6 . . ?
C05_20 C37_20 H37_20 106.6 . . ?
C39_20 C38_20 C37_20 115.0(7) . . ?
C39_20 C38_20 H38A_20 108.5 . . ?
C37_20 C38_20 H38A_20 108.5 . . ?
C39_20 C38_20 H38B_20 108.5 . . ?
C37_20 C38_20 H38B_20 108.5 . . ?
H38A_20 C38_20 H38B_20 107.5 . . ?
C38_20 C39_20 H39A_20 109.5 . . ?
C38_20 C39_20 H39B_20 109.5 . . ?
H39A_20 C39_20 H39B_20 109.5 . . ?
C38_20 C39_20 H39C_20 109.5 . . ?
H39A_20 C39_20 H39C_20 109.5 . . ?
H39B_20 C39_20 H39C_20 109.5 . . ?
C32_20 O33_20 C40_20 115.8(6) . . ?
C06_20 O32_20 C40_20 116.5(6) . . ?
O32_20 C40_20 O33_20 113.3(6) . . ?
O32_20 C40_20 H40A_20 108.9 . . ?
O33_20 C40_20 H40A_20 108.9 . . ?
O32_20 C40_20 H40B_20 108.9 . . ?
O33_20 C40_20 H40B_20 108.9 . . ?
H40A_20 C40_20 H40B_20 107.7 . . ?
C42_20 C41_20 C46_20 120.0 . . ?
C42_20 C41_20 P01_20 119.9(3) . . ?
C46_20 C41_20 P01_20 120.1(3) . . ?
C41_20 C42_20 C43_20 120.0 . . ?
C41_20 C42_20 H42_20 120.0 . . ?
C43_20 C42_20 H42_20 120.0 . . ?
C44_20 C43_20 C42_20 120.0 . . ?
C44_20 C43_20 H43_20 120.0 . . ?
C42_20 C43_20 H43_20 120.0 . . ?
C43_20 C44_20 C45_20 120.0 . . ?
C43_20 C44_20 H44_20 120.0 . . ?
C45_20 C44_20 H44_20 120.0 . . ?
C46_20 C45_20 C44_20 120.0 . . ?
C46_20 C45_20 H45_20 120.0 . . ?
C44_20 C45_20 H45_20 120.0 . . ?
C45_20 C46_20 C41_20 120.0 . . ?
C45_20 C46_20 H46_20 120.0 . . ?
C41_20 C46_20 H46_20 120.0 . . ?
C52_20 C51_20 C56_20 120.0 . . ?
C52_20 C51_20 P02_20 117.6(3) . . ?
C56_20 C51_20 P02_20 122.4(3) . . ?
C51_20 C52_20 C53_20 120.0 . . ?
C51_20 C52_20 H52_20 120.0 . . ?
C53_20 C52_20 H52_20 120.0 . . ?
C54_20 C53_20 C52_20 120.0 . . ?
C54_20 C53_20 H53_20 120.0 . . ?
C52_20 C53_20 H53_20 120.0 . . ?
C53_20 C54_20 C55_20 120.0 . . ?
C53_20 C54_20 H54_20 120.0 . . ?
C55_20 C54_20 H54_20 120.0 . . ?
C56_20 C55_20 C54_20 120.0 . . ?
C56_20 C55_20 H55_20 120.0 . . ?
C54_20 C55_20 H55_20 120.0 . . ?
C55_20 C56_20 C51_20 120.0 . . ?
C55_20 C56_20 H56_20 120.0 . . ?
C51_20 C56_20 H56_20 120.0 . . ?
C62_20 C61_20 C66_20 120.0 . . ?
C62_20 C61_20 P03_20 118.5(3) . . ?
C66_20 C61_20 P03_20 121.4(3) . . ?
C63_20 C62_20 C61_20 120.0 . . ?
C63_20 C62_20 H62_20 120.0 . . ?
C61_20 C62_20 H62_20 120.0 . . ?
C64_20 C63_20 C62_20 120.0 . . ?
C64_20 C63_20 H63_20 120.0 . . ?
C62_20 C63_20 H63_20 120.0 . . ?
C65_20 C64_20 C63_20 120.0 . . ?
C65_20 C64_20 H64_20 120.0 . . ?
C63_20 C64_20 H64_20 120.0 . . ?
C66_20 C65_20 C64_20 120.0 . . ?
C66_20 C65_20 H65_20 120.0 . . ?
C64_20 C65_20 H65_20 120.0 . . ?
C65_20 C66_20 C61_20 120.0 . . ?
C65_20 C66_20 H66_20 120.0 . . ?
C61_20 C66_20 H66_20 120.0 . . ?
C2_21 C1_21 H1A_21 109.5 . . ?
C2_21 C1_21 H1B_21 109.5 . . ?
H1A_21 C1_21 H1B_21 109.5 . . ?
C2_21 C1_21 H1C_21 109.5 . . ?
H1A_21 C1_21 H1C_21 109.5 . . ?
H1B_21 C1_21 H1C_21 109.5 . . ?
C3_21 C2_21 OH_21 113.8(10) . . ?
C3_21 C2_21 C1_21 115.0(10) . . ?
OH_21 C2_21 C1_21 111.2(9) . . ?
C3_21 C2_21 H2_21 105.2 . . ?
OH_21 C2_21 H2_21 105.2 . . ?
C1_21 C2_21 H2_21 105.2 . . ?
C2_21 C3_21 C4_21 111.0(12) . . ?
C2_21 C3_21 H3A_21 109.4 . . ?
C4_21 C3_21 H3A_21 109.4 . . ?
C2_21 C3_21 H3B_21 109.4 . . ?
C4_21 C3_21 H3B_21 109.4 . . ?
H3A_21 C3_21 H3B_21 108.0 . . ?
C3_21 C4_21 H4A_21 109.5 . . ?
C3_21 C4_21 H4B_21 109.5 . . ?
H4A_21 C4_21 H4B_21 109.5 . . ?
C3_21 C4_21 H4C_21 109.5 . . ?
H4A_21 C4_21 H4C_21 109.5 . . ?
H4B_21 C4_21 H4C_21 109.5 . . ?
C2_21 OH_21 HH_21 109.5 . . ?
H1_26 O_26 H2_26 109.6(11) . . ?

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
C06_10 C01_10 C02_10 C03_10 -0.1(14) . . . . ?
C06_10 C01_10 C02_10 O01_10 -178.9(8) . . . . ?
C01_10 C02_10 C03_10 C04_10 -0.8(14) . . . . ?
O01_10 C02_10 C03_10 C04_10 178.0(8) . . . . ?
C01_10 C02_10 C03_10 C07_10 174.1(8) . . . . ?
O01_10 C02_10 C03_10 C07_10 -7.1(13) . . . . ?
C02_10 C03_10 C04_10 C05_10 -1.2(13) . . . . ?
C07_10 C03_10 C04_10 C05_10 -176.0(8) . . . . ?
C03_10 C04_10 C05_10 C06_10 4.1(13) . . . . ?
C03_10 C04_10 C05_10 C37_10 -179.8(8) . . . . ?
C02_10 C01_10 C06_10 O08_10 -179.7(8) . . . . ?
C02_10 C01_10 C06_10 C05_10 3.2(14) . . . . ?
C04_10 C05_10 C06_10 C01_10 -5.0(13) . . . . ?
C37_10 C05_10 C06_10 C01_10 178.8(9) . . . . ?
C04_10 C05_10 C06_10 O08_10 178.0(8) . . . . ?
C37_10 C05_10 C06_10 O08_10 1.8(13) . . . . ?
C04_10 C03_10 C07_10 C08_10 -40.7(12) . . . . ?
C02_10 C03_10 C07_10 C08_10 144.7(9) . . . . ?
C04_10 C03_10 C07_10 C15_10 88.4(10) . . . . ?
C02_10 C03_10 C07_10 C15_10 -86.3(10) . . . . ?
C15_10 C07_10 C08_10 C09_10 166.0(8) . . . . ?
C03_10 C07_10 C08_10 C09_10 -68.0(11) . . . . ?
C03_10 C02_10 O01_10 P01_10 86.3(9) . . . . ?
C01_10 C02_10 O01_10 P01_10 -94.9(9) . . . . ?
C02_10 O01_10 P01_10 O09_10 41.9(8) . . . . ?
C02_10 O01_10 P01_10 O02_10 -83.8(7) . . . . ?
C02_10 O01_10 P01_10 C41_10 170.6(7) . . . . ?
C16_10 O02_10 P01_10 O01_10 80.4(7) . . . . ?
C16_10 O02_10 P01_10 O09_10 -45.9(8) . . . . ?
C16_10 O02_10 P01_10 C41_10 -174.0(7) . . . . ?
C16_10 C11_10 C12_10 C13_10 -1.1(14) . . . . ?
C16_10 C11_10 C12_10 O03_10 -175.3(8) . . . . ?
C11_10 C12_10 C13_10 C14_10 2.3(13) . . . . ?
O03_10 C12_10 C13_10 C14_10 176.4(7) . . . . ?
C11_10 C12_10 C13_10 C17_10 -179.6(9) . . . . ?
O03_10 C12_10 C13_10 C17_10 -5.5(13) . . . . ?
C12_10 C13_10 C14_10 C15_10 -2.2(13) . . . . ?
C17_10 C13_10 C14_10 C15_10 179.7(8) . . . . ?
C13_10 C14_10 C15_10 C16_10 0.8(14) . . . . ?
C13_10 C14_10 C15_10 C07_10 -178.8(8) . . . . ?
C08_10 C07_10 C15_10 C16_10 -142.3(9) . . . . ?
C03_10 C07_10 C15_10 C16_10 88.9(11) . . . . ?
C08_10 C07_10 C15_10 C14_10 37.3(12) . . . . ?
C03_10 C07_10 C15_10 C14_10 -91.5(10) . . . . ?
C14_10 C15_10 C16_10 C11_10 0.5(14) . . . . ?
C07_10 C15_10 C16_10 C11_10 -179.8(9) . . . . ?
C14_10 C15_10 C16_10 O02_10 -176.5(8) . . . . ?
C07_10 C15_10 C16_10 O02_10 3.1(14) . . . . ?
C12_10 C11_10 C16_10 C15_10 -0.4(15) . . . . ?
C12_10 C11_10 C16_10 O02_10 176.7(8) . . . . ?
P01_10 O02_10 C16_10 C15_10 -79.7(10) . . . . ?
P01_10 O02_10 C16_10 C11_10 103.0(9) . . . . ?
C12_10 C13_10 C17_10 C25_10 -86.9(10) . . . . ?
C14_10 C13_10 C17_10 C25_10 91.0(10) . . . . ?
C12_10 C13_10 C17_10 C18_10 144.3(9) . . . . ?
C14_10 C13_10 C17_10 C18_10 -37.7(12) . . . . ?
C13_10 C17_10 C18_10 C19_10 -169.7(8) . . . . ?
C25_10 C17_10 C18_10 C19_10 64.0(11) . . . . ?
C11_10 C12_10 O03_10 P02_10 -100.7(9) . . . . ?
C13_10 C12_10 O03_10 P02_10 84.9(9) . . . . ?
C12_10 O03_10 P02_10 O10_10 42.9(8) . . . . ?
C12_10 O03_10 P02_10 O04_10 -83.7(7) . . . . ?
C12_10 O03_10 P02_10 C51_10 169.5(6) . . . . ?
C26_10 O04_10 P02_10 O10_10 -44.2(7) . . . . ?
C26_10 O04_10 P02_10 O03_10 82.2(6) . . . . ?
C26_10 O04_10 P02_10 C51_10 -172.7(6) . . . . ?
C26_10 C21_10 C22_10 C23_10 -0.2(13) . . . . ?
C26_10 C21_10 C22_10 O05_10 -175.0(7) . . . . ?
C21_10 C22_10 C23_10 C24_10 0.7(13) . . . . ?
O05_10 C22_10 C23_10 C24_10 175.4(7) . . . . ?
C21_10 C22_10 C23_10 C27_10 -179.9(8) . . . . ?
O05_10 C22_10 C23_10 C27_10 -5.2(13) . . . . ?
C22_10 C23_10 C24_10 C25_10 -1.9(13) . . . . ?
C27_10 C23_10 C24_10 C25_10 178.8(8) . . . . ?
C23_10 C24_10 C25_10 C26_10 2.4(13) . . . . ?
C23_10 C24_10 C25_10 C17_10 177.7(8) . . . . ?
C13_10 C17_10 C25_10 C26_10 84.5(10) . . . . ?
C18_10 C17_10 C25_10 C26_10 -147.3(8) . . . . ?
C13_10 C17_10 C25_10 C24_10 -90.7(9) . . . . ?
C18_10 C17_10 C25_10 C24_10 37.6(12) . . . . ?
C24_10 C25_10 C26_10 C21_10 -1.8(13) . . . . ?
C17_10 C25_10 C26_10 C21_10 -177.1(8) . . . . ?
C24_10 C25_10 C26_10 O04_10 -176.2(7) . . . . ?
C17_10 C25_10 C26_10 O04_10 8.5(12) . . . . ?
C22_10 C21_10 C26_10 C25_10 0.7(13) . . . . ?
C22_10 C21_10 C26_10 O04_10 175.3(7) . . . . ?
P02_10 O04_10 C26_10 C25_10 -85.1(9) . . . . ?
P02_10 O04_10 C26_10 C21_10 100.2(8) . . . . ?
C22_10 C23_10 C27_10 C28_10 146.3(9) . . . . ?
C24_10 C23_10 C27_10 C28_10 -34.4(12) . . . . ?
C22_10 C23_10 C27_10 C35_10 -85.1(10) . . . . ?
C24_10 C23_10 C27_10 C35_10 94.2(9) . . . . ?
C23_10 C27_10 C28_10 C29_10 -173.2(8) . . . . ?
C35_10 C27_10 C28_10 C29_10 62.6(11) . . . . ?
C23_10 C22_10 O05_10 P03_10 83.9(9) . . . . ?
C21_10 C22_10 O05_10 P03_10 -101.1(9) . . . . ?
C22_10 O05_10 P03_10 O06_10 -79.2(7) . . . . ?
C22_10 O05_10 P03_10 C61_10 177.3(6) . . . . ?
C22_10 O05_10 P03_10 S01_10 48.3(7) . . . . ?
C36_10 O06_10 P03_10 O05_10 79.4(6) . . . . ?
C36_10 O06_10 P03_10 C61_10 -177.9(6) . . . . ?
C36_10 O06_10 P03_10 S01_10 -48.3(7) . . . . ?
C36_10 C31_10 C32_10 C33_10 -3.5(14) . . . . ?
C36_10 C31_10 C32_10 O07_10 -179.0(8) . . . . ?
C31_10 C32_10 C33_10 C34_10 5.2(13) . . . . ?
O07_10 C32_10 C33_10 C34_10 -179.5(8) . . . . ?
C31_10 C32_10 C33_10 C37_10 -176.8(8) . . . . ?
O07_10 C32_10 C33_10 C37_10 -1.5(13) . . . . ?
C32_10 C33_10 C34_10 C35_10 -3.6(13) . . . . ?
C37_10 C33_10 C34_10 C35_10 178.4(8) . . . . ?
C33_10 C34_10 C35_10 C36_10 0.2(13) . . . . ?
C33_10 C34_10 C35_10 C27_10 176.4(8) . . . . ?
C28_10 C27_10 C35_10 C36_10 -146.5(9) . . . . ?
C23_10 C27_10 C35_10 C36_10 84.9(10) . . . . ?
C28_10 C27_10 C35_10 C34_10 37.5(12) . . . . ?
C23_10 C27_10 C35_10 C34_10 -91.1(10) . . . . ?
C32_10 C31_10 C36_10 C35_10 -0.2(14) . . . . ?
C32_10 C31_10 C36_10 O06_10 176.0(8) . . . . ?
C34_10 C35_10 C36_10 C31_10 1.7(13) . . . . ?
C27_10 C35_10 C36_10 C31_10 -174.5(8) . . . . ?
C34_10 C35_10 C36_10 O06_10 -174.3(8) . . . . ?
C27_10 C35_10 C36_10 O06_10 9.5(13) . . . . ?
P03_10 O06_10 C36_10 C31_10 95.3(9) . . . . ?
P03_10 O06_10 C36_10 C35_10 -88.4(9) . . . . ?
C06_10 C05_10 C37_10 C33_10 85.1(10) . . . . ?
C04_10 C05_10 C37_10 C33_10 -90.9(10) . . . . ?
C06_10 C05_10 C37_10 C38_10 -144.2(9) . . . . ?
C04_10 C05_10 C37_10 C38_10 39.8(12) . . . . ?
C32_10 C33_10 C37_10 C05_10 -84.3(10) . . . . ?
C34_10 C33_10 C37_10 C05_10 93.6(10) . . . . ?
C32_10 C33_10 C37_10 C38_10 146.7(9) . . . . ?
C34_10 C33_10 C37_10 C38_10 -35.5(12) . . . . ?
C05_10 C37_10 C38_10 C39_10 177.6(8) . . . . ?
C33_10 C37_10 C38_10 C39_10 -55.0(11) . . . . ?
C33_10 C32_10 O07_10 C40_10 77.5(10) . . . . ?
C31_10 C32_10 O07_10 C40_10 -106.9(9) . . . . ?
C01_10 C06_10 O08_10 C40_10 99.7(10) . . . . ?
C05_10 C06_10 O08_10 C40_10 -83.1(10) . . . . ?
C06_10 O08_10 C40_10 O07_10 94.1(9) . . . . ?
C32_10 O07_10 C40_10 O08_10 -90.6(8) . . . . ?
O01_10 P01_10 C41_10 C42_10 131.3(5) . . . . ?
O09_10 P01_10 C41_10 C42_10 -103.1(5) . . . . ?
O02_10 P01_10 C41_10 C42_10 21.3(5) . . . . ?
O01_10 P01_10 C41_10 C46_10 -43.8(5) . . . . ?
O09_10 P01_10 C41_10 C46_10 81.8(6) . . . . ?
O02_10 P01_10 C41_10 C46_10 -153.8(5) . . . . ?
C46_10 C41_10 C42_10 C43_10 0.0 . . . . ?
P01_10 C41_10 C42_10 C43_10 -175.1(6) . . . . ?
C41_10 C42_10 C43_10 C44_10 0.0 . . . . ?
C42_10 C43_10 C44_10 C45_10 0.0 . . . . ?
C43_10 C44_10 C45_10 C46_10 0.0 . . . . ?
C44_10 C45_10 C46_10 C41_10 0.0 . . . . ?
C42_10 C41_10 C46_10 C45_10 0.0 . . . . ?
P01_10 C41_10 C46_10 C45_10 175.1(6) . . . . ?
O10_10 P02_10 C51_10 C52_10 -6.7(6) . . . . ?
O03_10 P02_10 C51_10 C52_10 -131.1(4) . . . . ?
O04_10 P02_10 C51_10 C52_10 120.0(4) . . . . ?
O10_10 P02_10 C51_10 C56_10 174.3(4) . . . . ?
O03_10 P02_10 C51_10 C56_10 49.9(5) . . . . ?
O04_10 P02_10 C51_10 C56_10 -59.1(5) . . . . ?
C56_10 C51_10 C52_10 C53_10 0.0 . . . . ?
P02_10 C51_10 C52_10 C53_10 -179.0(5) . . . . ?
C51_10 C52_10 C53_10 C54_10 0.0 . . . . ?
C52_10 C53_10 C54_10 C55_10 0.0 . . . . ?
C53_10 C54_10 C55_10 C56_10 0.0 . . . . ?
C54_10 C55_10 C56_10 C51_10 0.0 . . . . ?
C52_10 C51_10 C56_10 C55_10 0.0 . . . . ?
P02_10 C51_10 C56_10 C55_10 179.0(5) . . . . ?
O05_10 P03_10 C61_10 C62_10 -124.8(4) . . . . ?
O06_10 P03_10 C61_10 C62_10 127.5(4) . . . . ?
S01_10 P03_10 C61_10 C62_10 1.1(5) . . . . ?
O05_10 P03_10 C61_10 C66_10 52.8(4) . . . . ?
O06_10 P03_10 C61_10 C66_10 -55.0(4) . . . . ?
S01_10 P03_10 C61_10 C66_10 178.6(3) . . . . ?
C66_10 C61_10 C62_10 C63_10 0.0 . . . . ?
P03_10 C61_10 C62_10 C63_10 177.5(5) . . . . ?
C61_10 C62_10 C63_10 C64_10 0.0 . . . . ?
C62_10 C63_10 C64_10 C65_10 0.0 . . . . ?
C63_10 C64_10 C65_10 C66_10 0.0 . . . . ?
C64_10 C65_10 C66_10 C61_10 0.0 . . . . ?
C62_10 C61_10 C66_10 C65_10 0.0 . . . . ?
P03_10 C61_10 C66_10 C65_10 -177.5(5) . . . . ?
OH_11 C2_11 C3_11 C4_11 -56(2) . . . . ?
C1_11 C2_11 C3_11 C4_11 175.9(12) . . . . ?
OH_12 C2_12 C3_12 C4_12 171.9(11) . . . . ?
C1_12 C2_12 C3_12 C4_12 -56.1(17) . . . . ?
C06_20 C01_20 C02_20 C03_20 0.4(12) . . . . ?
C06_20 C01_20 C02_20 O01_20 -175.9(7) . . . . ?
C01_20 C02_20 C03_20 C04_20 -1.4(12) . . . . ?
O01_20 C02_20 C03_20 C04_20 174.9(7) . . . . ?
C01_20 C02_20 C03_20 C07_20 174.6(8) . . . . ?
O01_20 C02_20 C03_20 C07_20 -9.1(11) . . . . ?
C02_20 C03_20 C04_20 C05_20 -0.6(12) . . . . ?
C07_20 C03_20 C04_20 C05_20 -176.7(7) . . . . ?
C03_20 C04_20 C05_20 C06_20 3.6(12) . . . . ?
C03_20 C04_20 C05_20 C37_20 -179.7(7) . . . . ?
C04_20 C05_20 C06_20 C01_20 -4.6(12) . . . . ?
C37_20 C05_20 C06_20 C01_20 178.5(7) . . . . ?
C04_20 C05_20 C06_20 O32_20 179.4(7) . . . . ?
C37_20 C05_20 C06_20 O32_20 2.6(12) . . . . ?
C02_20 C01_20 C06_20 C05_20 2.8(12) . . . . ?
C02_20 C01_20 C06_20 O32_20 178.9(7) . . . . ?
C02_20 C03_20 C07_20 C08_20 145.6(8) . . . . ?
C04_20 C03_20 C07_20 C08_20 -38.6(11) . . . . ?
C02_20 C03_20 C07_20 C16_20 -86.2(9) . . . . ?
C04_20 C03_20 C07_20 C16_20 89.6(9) . . . . ?
C16_20 C07_20 C08_20 C09_20 172.4(7) . . . . ?
C03_20 C07_20 C08_20 C09_20 -62.9(10) . . . . ?
C01_20 C02_20 O01_20 P01_20 -95.7(8) . . . . ?
C03_20 C02_20 O01_20 P01_20 87.8(8) . . . . ?
C02_20 O01_20 P01_20 O02_20 -78.2(6) . . . . ?
C02_20 O01_20 P01_20 C41_20 -179.2(6) . . . . ?
C02_20 O01_20 P01_20 S01_20 51.5(6) . . . . ?
C15_20 O02_20 P01_20 O01_20 76.6(6) . . . . ?
C15_20 O02_20 P01_20 C41_20 179.2(6) . . . . ?
C15_20 O02_20 P01_20 S01_20 -53.0(7) . . . . ?
C15_20 C11_20 C12_20 C13_20 -0.3(12) . . . . ?
C15_20 C11_20 C12_20 O03_20 -175.6(7) . . . . ?
C11_20 C12_20 C13_20 C14_20 1.1(12) . . . . ?
O03_20 C12_20 C13_20 C14_20 176.2(7) . . . . ?
C11_20 C12_20 C13_20 C17_20 178.5(7) . . . . ?
O03_20 C12_20 C13_20 C17_20 -6.4(12) . . . . ?
C12_20 C13_20 C14_20 C16_20 -1.6(12) . . . . ?
C17_20 C13_20 C14_20 C16_20 -179.0(7) . . . . ?
C12_20 C11_20 C15_20 C16_20 -0.1(12) . . . . ?
C12_20 C11_20 C15_20 O02_20 173.1(7) . . . . ?
P01_20 O02_20 C15_20 C11_20 101.8(8) . . . . ?
P01_20 O02_20 C15_20 C16_20 -84.7(9) . . . . ?
C11_20 C15_20 C16_20 C14_20 -0.4(12) . . . . ?
O02_20 C15_20 C16_20 C14_20 -173.3(7) . . . . ?
C11_20 C15_20 C16_20 C07_20 -178.4(7) . . . . ?
O02_20 C15_20 C16_20 C07_20 8.7(12) . . . . ?
C13_20 C14_20 C16_20 C15_20 1.3(12) . . . . ?
C13_20 C14_20 C16_20 C07_20 179.3(7) . . . . ?
C08_20 C07_20 C16_20 C15_20 -147.4(8) . . . . ?
C03_20 C07_20 C16_20 C15_20 84.9(9) . . . . ?
C08_20 C07_20 C16_20 C14_20 34.7(11) . . . . ?
C03_20 C07_20 C16_20 C14_20 -93.0(9) . . . . ?
C14_20 C13_20 C17_20 C18_20 -35.3(11) . . . . ?
C12_20 C13_20 C17_20 C18_20 147.5(8) . . . . ?
C14_20 C13_20 C17_20 C25_20 92.9(9) . . . . ?
C12_20 C13_20 C17_20 C25_20 -84.4(9) . . . . ?
C25_20 C17_20 C18_20 C19_20 168.8(8) . . . . ?
C13_20 C17_20 C18_20 C19_20 -65.4(10) . . . . ?
C13_20 C12_20 O03_20 P02_20 82.7(9) . . . . ?
C11_20 C12_20 O03_20 P02_20 -102.0(8) . . . . ?
C12_20 O03_20 P02_20 O10_20 44.8(7) . . . . ?
C12_20 O03_20 P02_20 O04_20 -81.5(6) . . . . ?
C12_20 O03_20 P02_20 C51_20 172.7(6) . . . . ?
C26_20 O04_20 P02_20 O10_20 -44.3(7) . . . . ?
C26_20 O04_20 P02_20 O03_20 82.8(6) . . . . ?
C26_20 O04_20 P02_20 C51_20 -170.9(6) . . . . ?
C26_20 C21_20 C22_20 C23_20 0.0(12) . . . . ?
C26_20 C21_20 C22_20 O05_20 -177.9(7) . . . . ?
C21_20 C22_20 C23_20 C24_20 0.5(12) . . . . ?
O05_20 C22_20 C23_20 C24_20 178.3(7) . . . . ?
C21_20 C22_20 C23_20 C27_20 178.4(7) . . . . ?
O05_20 C22_20 C23_20 C27_20 -3.8(12) . . . . ?
C22_20 C23_20 C24_20 C25_20 -0.9(12) . . . . ?
C27_20 C23_20 C24_20 C25_20 -178.8(7) . . . . ?
C23_20 C24_20 C25_20 C26_20 0.8(12) . . . . ?
C23_20 C24_20 C25_20 C17_20 -179.5(7) . . . . ?
C18_20 C17_20 C25_20 C26_20 -141.4(8) . . . . ?
C13_20 C17_20 C25_20 C26_20 89.7(9) . . . . ?
C18_20 C17_20 C25_20 C24_20 38.9(11) . . . . ?
C13_20 C17_20 C25_20 C24_20 -90.0(9) . . . . ?
C24_20 C25_20 C26_20 O04_20 -177.7(7) . . . . ?
C17_20 C25_20 C26_20 O04_20 2.6(12) . . . . ?
C24_20 C25_20 C26_20 C21_20 -0.3(13) . . . . ?
C17_20 C25_20 C26_20 C21_20 180.0(8) . . . . ?
P02_20 O04_20 C26_20 C25_20 -84.2(9) . . . . ?
P02_20 O04_20 C26_20 C21_20 98.3(8) . . . . ?
C22_20 C21_20 C26_20 C25_20 -0.1(12) . . . . ?
C22_20 C21_20 C26_20 O04_20 177.4(7) . . . . ?
C22_20 C23_20 C27_20 C28_20 142.6(8) . . . . ?
C24_20 C23_20 C27_20 C28_20 -39.7(11) . . . . ?
C22_20 C23_20 C27_20 C35_20 -88.0(9) . . . . ?
C24_20 C23_20 C27_20 C35_20 89.8(9) . . . . ?
C23_20 C27_20 C28_20 C29_20 -170.7(8) . . . . ?
C35_20 C27_20 C28_20 C29_20 62.5(10) . . . . ?
C23_20 C22_20 O05_20 P03_20 83.7(9) . . . . ?
C21_20 C22_20 O05_20 P03_20 -98.4(7) . . . . ?
C36_20 O06_20 P03_20 O09_20 -41.4(7) . . . . ?
C36_20 O06_20 P03_20 O05_20 84.1(6) . . . . ?
C36_20 O06_20 P03_20 C61_20 -168.3(6) . . . . ?
C22_20 O05_20 P03_20 O09_20 42.4(6) . . . . ?
C22_20 O05_20 P03_20 O06_20 -84.1(6) . . . . ?
C22_20 O05_20 P03_20 C61_20 169.5(5) . . . . ?
C36_20 C31_20 C32_20 C33_20 0.0(12) . . . . ?
C36_20 C31_20 C32_20 O33_20 -178.8(7) . . . . ?
C31_20 C32_20 C33_20 C34_20 1.2(12) . . . . ?
O33_20 C32_20 C33_20 C34_20 180.0(7) . . . . ?
C31_20 C32_20 C33_20 C37_20 179.2(8) . . . . ?
O33_20 C32_20 C33_20 C37_20 -2.0(12) . . . . ?
C32_20 C33_20 C34_20 C35_20 -1.3(12) . . . . ?
C37_20 C33_20 C34_20 C35_20 -179.3(8) . . . . ?
C33_20 C34_20 C35_20 C36_20 0.1(12) . . . . ?
C33_20 C34_20 C35_20 C27_20 177.0(7) . . . . ?
C28_20 C27_20 C35_20 C36_20 -146.7(8) . . . . ?
C23_20 C27_20 C35_20 C36_20 84.4(10) . . . . ?
C28_20 C27_20 C35_20 C34_20 36.6(11) . . . . ?
C23_20 C27_20 C35_20 C34_20 -92.3(9) . . . . ?
C34_20 C35_20 C36_20 C31_20 1.3(12) . . . . ?
C27_20 C35_20 C36_20 C31_20 -175.5(8) . . . . ?
C34_20 C35_20 C36_20 O06_20 -177.8(7) . . . . ?
C27_20 C35_20 C36_20 O06_20 5.4(12) . . . . ?
C32_20 C31_20 C36_20 C35_20 -1.4(12) . . . . ?
C32_20 C31_20 C36_20 O06_20 177.7(7) . . . . ?
P03_20 O06_20 C36_20 C35_20 -82.5(9) . . . . ?
P03_20 O06_20 C36_20 C31_20 98.4(8) . . . . ?
C32_20 C33_20 C37_20 C38_20 146.7(8) . . . . ?
C34_20 C33_20 C37_20 C38_20 -35.4(11) . . . . ?
C32_20 C33_20 C37_20 C05_20 -85.1(9) . . . . ?
C34_20 C33_20 C37_20 C05_20 92.7(9) . . . . ?
C06_20 C05_20 C37_20 C33_20 84.4(9) . . . . ?
C04_20 C05_20 C37_20 C33_20 -92.3(9) . . . . ?
C06_20 C05_20 C37_20 C38_20 -147.6(8) . . . . ?
C04_20 C05_20 C37_20 C38_20 35.8(11) . . . . ?
C33_20 C37_20 C38_20 C39_20 -176.7(7) . . . . ?
C05_20 C37_20 C38_20 C39_20 57.8(10) . . . . ?
C31_20 C32_20 O33_20 C40_20 -102.4(8) . . . . ?
C33_20 C32_20 O33_20 C40_20 78.8(9) . . . . ?
C05_20 C06_20 O32_20 C40_20 -78.5(9) . . . . ?
C01_20 C06_20 O32_20 C40_20 105.3(8) . . . . ?
C06_20 O32_20 C40_20 O33_20 94.6(8) . . . . ?
C32_20 O33_20 C40_20 O32_20 -94.9(8) . . . . ?
O01_20 P01_20 C41_20 C42_20 -134.7(4) . . . . ?
O02_20 P01_20 C41_20 C42_20 117.8(4) . . . . ?
S01_20 P01_20 C41_20 C42_20 -7.7(4) . . . . ?
O01_20 P01_20 C41_20 C46_20 48.3(4) . . . . ?
O02_20 P01_20 C41_20 C46_20 -59.2(4) . . . . ?
S01_20 P01_20 C41_20 C46_20 175.3(3) . . . . ?
C46_20 C41_20 C42_20 C43_20 0.0 . . . . ?
P01_20 C41_20 C42_20 C43_20 -177.0(5) . . . . ?
C41_20 C42_20 C43_20 C44_20 0.0 . . . . ?
C42_20 C43_20 C44_20 C45_20 0.0 . . . . ?
C43_20 C44_20 C45_20 C46_20 0.0 . . . . ?
C44_20 C45_20 C46_20 C41_20 0.0 . . . . ?
C42_20 C41_20 C46_20 C45_20 0.0 . . . . ?
P01_20 C41_20 C46_20 C45_20 177.0(5) . . . . ?
O10_20 P02_20 C51_20 C52_20 12.4(5) . . . . ?
O03_20 P02_20 C51_20 C52_20 -114.5(4) . . . . ?
O04_20 P02_20 C51_20 C52_20 137.0(4) . . . . ?
O10_20 P02_20 C51_20 C56_20 -168.3(4) . . . . ?
O03_20 P02_20 C51_20 C56_20 64.9(4) . . . . ?
O04_20 P02_20 C51_20 C56_20 -43.7(5) . . . . ?
C56_20 C51_20 C52_20 C53_20 0.0 . . . . ?
P02_20 C51_20 C52_20 C53_20 179.4(5) . . . . ?
C51_20 C52_20 C53_20 C54_20 0.0 . . . . ?
C52_20 C53_20 C54_20 C55_20 0.0 . . . . ?
C53_20 C54_20 C55_20 C56_20 0.0 . . . . ?
C54_20 C55_20 C56_20 C51_20 0.0 . . . . ?
C52_20 C51_20 C56_20 C55_20 0.0 . . . . ?
P02_20 C51_20 C56_20 C55_20 -179.4(5) . . . . ?
O09_20 P03_20 C61_20 C62_20 17.5(5) . . . . ?
O06_20 P03_20 C61_20 C62_20 143.2(4) . . . . ?
O05_20 P03_20 C61_20 C62_20 -107.4(4) . . . . ?
O09_20 P03_20 C61_20 C66_20 -161.2(4) . . . . ?
O06_20 P03_20 C61_20 C66_20 -35.5(4) . . . . ?
O05_20 P03_20 C61_20 C66_20 73.9(4) . . . . ?
C66_20 C61_20 C62_20 C63_20 0.0 . . . . ?
P03_20 C61_20 C62_20 C63_20 -178.7(5) . . . . ?
C61_20 C62_20 C63_20 C64_20 0.0 . . . . ?
C62_20 C63_20 C64_20 C65_20 0.0 . . . . ?
C63_20 C64_20 C65_20 C66_20 0.0 . . . . ?
C64_20 C65_20 C66_20 C61_20 0.0 . . . . ?
C62_20 C61_20 C66_20 C65_20 0.0 . . . . ?
P03_20 C61_20 C66_20 C65_20 178.7(5) . . . . ?
OH_21 C2_21 C3_21 C4_21 56.1(16) . . . . ?
C1_21 C2_21 C3_21 C4_21 -174.0(10) . . . . ?

_refine_diff_density_max         1.219
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.094




# start Validation Reply Form

_vrf_PLAT201_2PO1PSMe2ButOH      
; 
PROBLEM:  Isotropic non-H Atoms in Main Residue(s) .......       110
RESPONSE: Crystals diffracted poorly (best ones show reflections at a
          maximum resolution of ~1.1 Ang), so few data were available for 
          refinement. Number of model parameters have been kept low to avoid 
          overrefinement. Anisotropic thermal motion modelling have been 
          applied only to heteroatoms.
;
_vrf_THETM01_2PO1PSMe2ButOH      
; 
PROBLEM:  The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals diffracted poorly (best ones show reflections at a
          maximum resolution of ~1.1 Ang).
;
_vrf_PLAT340_2PO1PSMe2ButOH      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01184 Ang.
RESPONSE: Crystals diffracted poorly (best ones show reflections at a
          maximum resolution of ~1.1 Ang) and were prone to radiation damage.
          Limited quality of overall data statistics and poor resolution
          of electron density maps give quite high model e.s.d., mainly in 
          mobile guest molecules.
;
_vrf_PLAT413_2PO1PSMe2ButOH      
;
PROBLEM: Short Inter XH3 .. XHn       H1B_12 .. H1B_12 ..   1.98 Ang.
RESPONSE: Flexible 2-butanol molecules expose a methyl group close to a
          crystallographic inversion center.
;
_vrf_CHEMW03_2PO1PSMe2ButOH      
; 
PROBLEM:  WARNING: The ratio of given/expected molecular weight as
          calculated from the _atom_site* data lies outside
          the range 0.95 <> 1.05
RESPONSE: Disordered solvent contributions corresponding to roughly 1.2 
          2-butanol molecules, for each resorcinarene molecule, have been 
          removed with Platon SQUEEZE routine.
;

# end Validation Reply Form

