# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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#  data retrieval see:
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data_alpha_CDX_form_I_150K
_database_code_depnum_ccdc_archive 'CCDC 896908'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
cyclohexaamylose hexahydrate, cyclomaltohexaose hexahydrate
;
_chemical_name_common            '\a-cyclodextrin hexahydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H60 O30, 6(H2 O)'
_chemical_formula_sum            'C36 H72 O36'
_chemical_formula_weight         1080.94
_chemical_absolute_configuration syn

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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   14.8815(4)
_cell_length_b                   33.7011(10)
_cell_length_c                   9.4872(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4758.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6135
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      21.07

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \j scans'

_diffrn_reflns_number            67820
# Scaled and merged with SORTAV
# R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
# R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
# _diffrn_reflns_limit_h_max 18
# _diffrn_reflns_limit_h_min -18
# _diffrn_reflns_limit_k_max 47
# _diffrn_reflns_limit_k_min -36
# _diffrn_reflns_limit_l_max 13
# _diffrn_reflns_limit_l_min -12
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         30.52
_reflns_number_total             7540
_reflns_number_gt                5711
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v2012.4-0'
_computing_cell_refinement       'APEX2 v2012.4-0'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'known coordinates'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
ORTEP3 for Windows (Burnett & Johnson, 1996)
and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material  'publCIF (Westrip, 2010)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.
All non-H-atoms were refined with anisotropic thermal parameters.
Hydrogen atoms were placed in idealised positions. Some of the
hydrogen atoms attached to oxygen were located on a difference Fourier map.


The following is the output of checkCIF/PLATON routine on the .cif and .fcf
files:

PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......
0.938
REFLT03_ALERT_1_C Reflection count < 95% complete
From the CIF: _diffrn_reflns_theta_max 30.52
From the CIF: _diffrn_reflns_theta_full 30.52
From the CIF: _reflns_number_total 7540
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 8029
Completeness (_total/calc) 93.91%
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....
1
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600
290
This is a "false" alert. Data are complete
to 0.650 in sin(th)/Lambda. Resolution and completeness are given below:
#=============================================================================Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged)
#=============================================================================Theta sin(th)/Lambda Complete Expected Measured Missing
#------------------------------------------------------------------------------
20.82 0.500 1.000 2850 2849 1
23.01 0.550 1.000 3769 3768 1
25.24 0.600 1.000 4834 4833 1
#----------------------------------------------------------- ACTA Min.
Res. ---
27.51 0.650 0.992 6083 6036 47
29.84 0.700 0.985 7417 7309 108
30.52 0.715 0.964 7824 7540 284
Note: The Reported Completeness refers to the Actual H,K,L Index Range

PLAT420_ALERT_2_B D-H Without Acceptor O3_3 - *H3OA_3 ...
?
O3(cyclodextrin cavity) does not appear to donate a H-bond. The fact that
there O3 can donate a H-bond does not necessarily imply there must be
an acceptor.

STRVA01_ALERT_4_C Flack parameter is too small
From the CIF: _refine_ls_abs_structure_Flack 10.000
From the CIF: _refine_ls_abs_structure_Flack_su 10.000
PLAT033_ALERT_4_C Flack x Parameter Value Deviates from Zero .....
10.000
PLAT914_ALERT_3_C No Bijvoet Pairs in FCF for Non-centro Structure
!
Data were measured with Mo radiation and merged according to the Laue group.
The chirality of this structure is known and was confirmed by the chemical
supplier.


PLAT417_ALERT_2_C Short Inter D-H..H-D H6O_5 .. HWA_7 ..
2.13 Ang.
PLAT927_ALERT_1_C Reported and Calculated wR2 Differ by .........
-0.0013
Noted, no action taken. Correct files and parameters used. It is
possible that
these D-H..H-D distances are an artifact of refinement.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     notdet
# Known fractional coordinates
_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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_number_reflns         7533
_refine_ls_number_parameters     685
_refine_ls_number_restraints     408
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1245
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.008
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_1 C 0.7799(2) 0.23152(8) 0.0070(3) 0.0201(6) Uani 1 1 d D . .
H1_1 H 0.7490 0.2560 -0.0205 0.024 Uiso 1 1 calc R . .
C2_1 C 0.8351(2) 0.21651(8) -0.1175(3) 0.0210(6) Uani 1 1 d D . .
H2_1 H 0.8744 0.2380 -0.1500 0.025 Uiso 1 1 calc R . .
C3_1 C 0.89332(19) 0.18105(8) -0.0747(3) 0.0186(6) Uani 1 1 d D . .
H3_1 H 0.8548 0.1579 -0.0596 0.022 Uiso 1 1 calc R . .
C4_1 C 0.9448(2) 0.19009(8) 0.0605(3) 0.0195(6) Uani 1 1 d D . .
H4_1 H 0.9905 0.2104 0.0420 0.023 Uiso 1 1 calc R . .
C5_1 C 0.8810(2) 0.20451(8) 0.1748(3) 0.0212(6) Uani 1 1 d D . .
H5_1 H 0.8363 0.1838 0.1936 0.025 Uiso 1 1 calc R . .
C6_1 C 0.9258(2) 0.21617(9) 0.3123(3) 0.0272(7) Uani 1 1 d D . .
H6_1 H 0.9661 0.1952 0.3425 0.033 Uiso 1 1 calc R . .
H6'_1 H 0.9609 0.2401 0.2986 0.033 Uiso 1 1 calc R . .
O2_1 O 0.77780(14) 0.20504(6) -0.2305(2) 0.0241(5) Uani 1 1 d D . .
H2O_1 H 0.7465 0.2239 -0.2539 0.036 Uiso 1 1 calc R . .
O3_1 O 0.95891(14) 0.17195(6) -0.1804(2) 0.0221(4) Uani 1 1 d D . .
H3O_1 H 0.9339 0.1622 -0.2491 0.033 Uiso 1 1 calc R . .
O4_1 O 0.98772(14) 0.15363(5) 0.1020(2) 0.0191(4) Uani 1 1 d D . .
O5_1 O 0.83578(14) 0.23951(6) 0.1243(2) 0.0222(4) Uani 1 1 d D . .
O6_1 O 0.85913(17) 0.22285(6) 0.4178(2) 0.0304(5) Uani 1 1 d D . .
H6O_1 H 0.8467 0.2465 0.4206 0.046 Uiso 1 1 calc R . .
C1_2 C 0.4517(2) 0.18915(7) 0.1519(3) 0.0178(5) Uani 1 1 d D . .
H1_2 H 0.3869 0.1928 0.1644 0.021 Uiso 1 1 calc R . .
C2_2 C 0.4724(2) 0.18440(8) -0.0053(3) 0.0184(6) Uani 1 1 d D . .
H2_2 H 0.4494 0.2075 -0.0565 0.022 Uiso 1 1 calc R . .
C3_2 C 0.5723(2) 0.18140(8) -0.0278(3) 0.0186(6) Uani 1 1 d D . .
H3_2 H 0.5932 0.1555 0.0062 0.022 Uiso 1 1 calc R . .
C4_2 C 0.62303(19) 0.21399(8) 0.0494(3) 0.0180(6) Uani 1 1 d D . .
H4_2 H 0.6145 0.2393 0.0001 0.022 Uiso 1 1 calc R . .
C5_2 C 0.5938(2) 0.21845(8) 0.2033(3) 0.0201(6) Uani 1 1 d D . .
H5_2 H 0.6113 0.1946 0.2558 0.024 Uiso 1 1 calc R . .
C6_2 C 0.6333(2) 0.25465(8) 0.2745(3) 0.0223(6) Uani 1 1 d D . .
H6_2 H 0.6037 0.2583 0.3647 0.027 Uiso 1 1 calc R . .
H6'_2 H 0.6965 0.2498 0.2928 0.027 Uiso 1 1 calc R . .
O2_2 O 0.42930(14) 0.14920(6) -0.0574(2) 0.0214(4) Uani 1 1 d D . .
H2O_2 H 0.3833 0.1553 -0.0998 0.032 Uiso 1 1 calc R . .
O3_2 O 0.58942(16) 0.18428(6) -0.1754(2) 0.0244(4) Uani 1 1 d D . .
H3O_2 H 0.6438 0.1853 -0.1890 0.037 Uiso 1 1 calc R . .
O4_2 O 0.71549(14) 0.20263(5) 0.0416(2) 0.0191(4) Uani 1 1 d D . .
O5_2 O 0.49741(14) 0.22255(5) 0.2072(2) 0.0192(4) Uani 1 1 d D . .
O6_2 O 0.62497(15) 0.29037(6) 0.1948(2) 0.0242(5) Uani 1 1 d D . .
H6O_2 H 0.5753 0.3002 0.2087 0.036 Uiso 1 1 calc R . .
C1_3 C 0.4254(2) 0.07458(8) 0.5273(3) 0.0193(6) Uani 1 1 d D . .
H1_3 H 0.4011 0.0579 0.6028 0.023 Uiso 1 1 calc R . .
C2_3 C 0.3724(2) 0.06740(8) 0.3915(3) 0.0195(6) Uani 1 1 d D . .
H2_3 H 0.3094 0.0751 0.4048 0.023 Uiso 1 1 calc R . .
C3_3 C 0.4148(2) 0.09243(8) 0.2761(3) 0.0185(6) Uani 1 1 d D . .
H3_3 H 0.4758 0.0826 0.2589 0.022 Uiso 1 1 calc R . .
C4_3 C 0.4208(2) 0.13600(8) 0.3215(3) 0.0183(6) Uani 1 1 d D . .
H4_3 H 0.3612 0.1483 0.3186 0.022 Uiso 1 1 calc R . .
C5_3 C 0.4623(2) 0.14106(8) 0.4677(3) 0.0179(6) Uani 1 1 d D . .
H5_3 H 0.5263 0.1344 0.4615 0.021 Uiso 1 1 calc R . .
C6_3 C 0.4542(2) 0.18260(8) 0.5285(3) 0.0220(6) Uani 1 1 d D . .
H6_3 H 0.4838 0.1833 0.6196 0.026 Uiso 1 1 calc R . .
H6'_3 H 0.4851 0.2011 0.4669 0.026 Uiso 1 1 calc R . .
O2_3 O 0.37821(14) 0.02615(6) 0.3597(2) 0.0218(4) Uani 1 1 d D . .
H2O_3 H 0.3276 0.0172 0.3472 0.033 Uiso 1 1 calc R . .
O3_3 O 0.36429(15) 0.08902(6) 0.1479(2) 0.0228(4) Uani 1 1 d D . .
H3OA_3 H 0.3186 0.1025 0.1536 0.034 Uiso 0.50 1 calc PR A 1
H3OB_3 H 0.3773 0.1074 0.0951 0.034 Uiso 0.50 1 calc PR A 2
O4_3 O 0.47847(14) 0.15398(6) 0.2189(2) 0.0191(4) Uani 1 1 d D . .
O5_3 O 0.42112(14) 0.11484(5) 0.5681(2) 0.0198(4) Uani 1 1 d D . .
O6_3 O 0.36312(15) 0.19523(6) 0.5450(2) 0.0236(5) Uani 1 1 d D . .
H6O_3 H 0.3395 0.1826 0.6090 0.035 Uiso 1 1 calc R . .
C1_4 C 0.7313(2) 0.00275(8) 0.6696(3) 0.0186(6) Uani 1 1 d D . .
H1_4 H 0.7648 -0.0142 0.7351 0.022 Uiso 1 1 calc R . .
C2_4 C 0.6586(2) -0.02224(8) 0.5975(3) 0.0184(6) Uani 1 1 d D . .
H2_4 H 0.6206 -0.0336 0.6715 0.022 Uiso 1 1 calc R . .
C3_4 C 0.59951(19) 0.00433(8) 0.5069(3) 0.0181(6) Uani 1 1 d D . .
H3_4 H 0.6364 0.0156 0.4312 0.022 Uiso 1 1 calc R . .
C4_4 C 0.56210(19) 0.03834(8) 0.5956(3) 0.0169(5) Uani 1 1 d D . .
H4_4 H 0.5218 0.0284 0.6694 0.020 Uiso 1 1 calc R . .
C5_4 C 0.6407(2) 0.06139(8) 0.6588(3) 0.0186(6) Uani 1 1 d D . .
H5_4 H 0.6793 0.0704 0.5814 0.022 Uiso 1 1 calc R . .
C6_4 C 0.6135(2) 0.09730(8) 0.7445(3) 0.0207(6) Uani 1 1 d D . .
H6_4 H 0.6651 0.1070 0.7967 0.025 Uiso 1 1 calc R . .
H6'_4 H 0.5937 0.1182 0.6816 0.025 Uiso 1 1 calc R . .
O2_4 O 0.69734(15) -0.05430(6) 0.5208(2) 0.0243(5) Uani 1 1 d D . .
H2O_4 H 0.7460 -0.0474 0.4884 0.037 Uiso 1 1 calc R . .
O3_4 O 0.52882(14) -0.01813(6) 0.4451(2) 0.0214(4) Uani 1 1 d D . .
H3O_4 H 0.5011 -0.0042 0.3893 0.032 Uiso 1 1 calc R . .
O4_4 O 0.51492(14) 0.06313(5) 0.4978(2) 0.0191(4) Uani 1 1 d D . .
O5_4 O 0.69229(14) 0.03482(5) 0.7464(2) 0.0193(4) Uani 1 1 d D . .
O6_4 O 0.54313(15) 0.08787(6) 0.8402(2) 0.0237(5) Uani 1 1 d D . .
H6O_4 H 0.5167 0.1082 0.8628 0.036 Uiso 1 1 calc R . .
C1_5 C 1.0604(2) 0.04714(8) 0.5120(3) 0.0197(6) Uani 1 1 d D . .
H1_5 H 1.1231 0.0531 0.5356 0.024 Uiso 1 1 calc R . .
C2_5 C 1.0405(2) 0.00412(8) 0.5489(3) 0.0208(6) Uani 1 1 d D . .
H2_5 H 1.0530 0.0007 0.6496 0.025 Uiso 1 1 calc R . .
C3_5 C 0.9417(2) -0.00617(7) 0.5257(3) 0.0184(6) Uani 1 1 d D . .
H3_5 H 0.9281 -0.0045 0.4249 0.022 Uiso 1 1 calc R . .
C4_5 C 0.88228(19) 0.02294(8) 0.6055(3) 0.0190(6) Uani 1 1 d D . .
H4_5 H 0.8884 0.0185 0.7071 0.023 Uiso 1 1 calc R . .
C5_5 C 0.90886(19) 0.06557(8) 0.5704(3) 0.0195(6) Uani 1 1 d D . .
H5_5 H 0.8957 0.0709 0.4710 0.023 Uiso 1 1 calc R . .
C6_5 C 0.8643(2) 0.09665(8) 0.6606(4) 0.0261(7) Uani 1 1 d D . .
H6_5 H 0.7997 0.0926 0.6599 0.031 Uiso 1 1 calc R . .
H6'_5 H 0.8851 0.0942 0.7570 0.031 Uiso 1 1 calc R . .
O2_5 O 1.09832(15) -0.02199(6) 0.4744(2) 0.0261(5) Uani 1 1 d D . .
H2O_5 H 1.1056 -0.0423 0.5204 0.039 Uiso 1 1 calc R . .
O3_5 O 0.92218(15) -0.04527(6) 0.5746(2) 0.0230(4) Uani 1 1 d D . .
H3O_5 H 0.9348 -0.0614 0.5129 0.034 Uiso 1 1 calc R . .
O4_5 O 0.79013(13) 0.01623(6) 0.5636(2) 0.0177(4) Uani 1 1 d D . .
O5_5 O 1.00332(14) 0.07103(6) 0.5955(2) 0.0211(4) Uani 1 1 d D . .
O6_5 O 0.88441(15) 0.13529(6) 0.6091(2) 0.0272(5) Uani 1 1 d D . .
H6O_5 H 0.8378 0.1464 0.5853 0.041 Uiso 1 1 calc R . .
C1_6 C 1.0816(2) 0.15370(8) 0.1168(3) 0.0195(6) Uani 1 1 d D . .
H1_6 H 1.1069 0.1758 0.0625 0.023 Uiso 1 1 calc R . .
C2_6 C 1.1171(2) 0.11487(8) 0.0590(3) 0.0199(6) Uani 1 1 d D . .
H2_6 H 1.1827 0.1149 0.0674 0.024 Uiso 1 1 calc R . .
C3_6 C 1.0801(2) 0.08019(8) 0.1445(3) 0.0197(6) Uani 1 1 d D . .
H3_6 H 1.0150 0.0785 0.1298 0.024 Uiso 1 1 calc R . .
C4_6 C 1.0987(2) 0.08519(7) 0.3022(3) 0.0171(6) Uani 1 1 d D . .
H4_6 H 1.1627 0.0804 0.3201 0.020 Uiso 1 1 calc R . .
C5_6 C 1.0739(2) 0.12716(7) 0.3546(3) 0.0172(5) Uani 1 1 d D . .
H5_6 H 1.0084 0.1295 0.3606 0.021 Uiso 1 1 calc R . .
C6_6 C 1.1153(2) 0.13916(8) 0.4948(3) 0.0222(6) Uani 1 1 d D . .
H6_6 H 1.1010 0.1667 0.5146 0.033 Uiso 1 1 calc R . .
H6'_6 H 1.0903 0.1230 0.5696 0.033 Uiso 1 1 calc R . .
O2_6 O 1.09396(16) 0.11087(6) -0.0873(2) 0.0251(5) Uani 1 1 d D . .
H2O_6 H 1.0412 0.1171 -0.0988 0.038 Uiso 1 1 calc R . .
O3_6 O 1.12074(15) 0.04416(6) 0.0973(2) 0.0243(5) Uani 1 1 d D . .
H3O_6 H 1.0864 0.0327 0.0433 0.037 Uiso 1 1 calc R . .
O4_6 O 1.04653(14) 0.05392(6) 0.3668(2) 0.0190(4) Uani 1 1 d D . .
O5_6 O 1.10831(14) 0.15723(5) 0.2595(2) 0.0198(4) Uani 1 1 d D . .
O6_6 O 1.20951(15) 0.13430(6) 0.4908(2) 0.0277(5) Uani 1 1 d D . .
H6O_6 H 1.2246 0.1177 0.5492 0.042 Uiso 1 1 calc R . .
OW1_7 O 0.22348(16) 0.08428(6) 0.7335(2) 0.0263(5) Uani 1 1 d D . .
HW1_7 H 0.240(2) 0.0594(6) 0.741(4) 0.039 Uiso 1 1 d D . .
HW1'_7 H 0.1758(19) 0.0867(11) 0.787(4) 0.039 Uiso 1 1 d D . .
OW2_7 O 0.28002(15) 0.00505(6) 0.7702(2) 0.0242(5) Uani 1 1 d D . .
HW2_7 H 0.321(2) 0.0077(11) 0.835(3) 0.036 Uiso 1 1 d D . .
HW2'_7 H 0.306(2) -0.0128(9) 0.716(3) 0.036 Uiso 1 1 d D . .
OW3_7 O 0.24496(18) 0.21755(7) 0.3266(3) 0.0358(6) Uani 1 1 d D . .
HW3_7 H 0.277(3) 0.2055(11) 0.394(4) 0.054 Uiso 1 1 d D . .
HW3'_7 H 0.201(2) 0.2002(10) 0.308(5) 0.054 Uiso 1 1 d D . .
OW4_7 O 0.28127(16) 0.16260(6) 0.7886(2) 0.0253(5) Uani 1 1 d D . .
HW4_7 H 0.2264(16) 0.1726(10) 0.806(5) 0.038 Uiso 1 1 d D . .
HW4'_7 H 0.267(2) 0.1374(6) 0.777(4) 0.038 Uiso 1 1 d D . .
OWA_7 O 0.7345(2) 0.15729(8) 0.4590(3) 0.0430(6) Uani 1 1 d D . .
HWA_7 H 0.763(3) 0.1781(9) 0.431(5) 0.065 Uiso 1 1 d D . .
HWA'_7 H 0.735(3) 0.1396(10) 0.392(4) 0.065 Uiso 1 1 d D . .
OWB_7 O 0.7047(2) 0.10071(9) 0.2358(4) 0.0569(8) Uani 1 1 d D . .
HWB_7 H 0.652(2) 0.0899(15) 0.241(6) 0.085 Uiso 1 1 d D . .
HWB'_7 H 0.735(3) 0.0883(15) 0.171(5) 0.085 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1_1 0.0207(16) 0.0180(12) 0.0215(14) 0.0022(10) -0.0008(12) -0.0022(10)
C2_1 0.0244(16) 0.0198(13) 0.0189(14) 0.0029(10) -0.0021(12) 0.0008(11)
C3_1 0.0193(16) 0.0194(12) 0.0170(13) 0.0023(10) -0.0009(11) 0.0018(10)
C4_1 0.0238(16) 0.0147(12) 0.0200(13) 0.0022(10) -0.0020(12) 0.0014(10)
C5_1 0.0248(17) 0.0151(12) 0.0237(15) -0.0016(10) 0.0002(12) 0.0016(11)
C6_1 0.034(2) 0.0277(15) 0.0198(15) -0.0056(12) -0.0016(13) 0.0039(13)
O2_1 0.0240(12) 0.0301(11) 0.0181(10) 0.0023(8) -0.0038(9) 0.0027(9)
O3_1 0.0223(12) 0.0278(10) 0.0161(10) -0.0038(8) -0.0012(8) 0.0005(8)
O4_1 0.0191(11) 0.0184(9) 0.0199(10) 0.0016(7) -0.0011(8) 0.0011(8)
O5_1 0.0248(12) 0.0185(9) 0.0232(11) -0.0020(8) -0.0027(9) 0.0031(8)
O6_1 0.0456(15) 0.0247(11) 0.0210(11) -0.0051(9) 0.0026(10) 0.0031(10)
C1_2 0.0204(15) 0.0146(12) 0.0184(13) 0.0007(10) 0.0008(11) -0.0009(10)
C2_2 0.0223(16) 0.0161(12) 0.0167(13) 0.0008(10) -0.0023(11) 0.0005(10)
C3_2 0.0245(16) 0.0200(12) 0.0112(12) -0.0001(10) -0.0013(11) 0.0003(11)
C4_2 0.0205(15) 0.0182(12) 0.0154(13) 0.0008(10) -0.0023(11) 0.0004(11)
C5_2 0.0237(17) 0.0205(13) 0.0161(13) -0.0003(10) -0.0010(11) -0.0001(11)
C6_2 0.0257(16) 0.0226(13) 0.0186(14) -0.0040(11) -0.0002(12) 0.0002(11)
O2_2 0.0210(12) 0.0237(10) 0.0195(10) -0.0033(8) -0.0059(9) 0.0002(8)
O3_2 0.0267(12) 0.0334(11) 0.0130(9) -0.0038(8) 0.0038(9) -0.0020(9)
O4_2 0.0189(11) 0.0171(9) 0.0212(10) 0.0010(7) 0.0013(8) 0.0005(8)
O5_2 0.0197(11) 0.0203(9) 0.0176(10) -0.0030(7) 0.0005(8) -0.0006(8)
O6_2 0.0262(12) 0.0202(9) 0.0261(11) -0.0027(8) 0.0027(9) 0.0003(8)
C1_3 0.0206(16) 0.0194(12) 0.0179(13) 0.0015(10) 0.0009(11) 0.0016(11)
C2_3 0.0190(15) 0.0184(12) 0.0211(14) -0.0003(10) -0.0002(12) 0.0006(11)
C3_3 0.0212(16) 0.0200(12) 0.0143(13) -0.0011(10) -0.0032(11) 0.0015(11)
C4_3 0.0172(15) 0.0232(13) 0.0143(12) -0.0009(10) 0.0023(11) -0.0007(11)
C5_3 0.0192(15) 0.0190(12) 0.0154(13) 0.0006(10) -0.0023(11) -0.0003(10)
C6_3 0.0235(17) 0.0260(14) 0.0164(13) -0.0022(11) -0.0027(12) -0.0044(12)
O2_3 0.0212(11) 0.0192(9) 0.0251(11) -0.0018(8) -0.0021(9) -0.0021(8)
O3_3 0.0290(12) 0.0217(9) 0.0176(10) -0.0019(8) -0.0049(9) -0.0005(8)
O4_3 0.0220(11) 0.0195(9) 0.0159(10) 0.0034(7) 0.0018(8) 0.0003(8)
O5_3 0.0252(11) 0.0193(9) 0.0149(9) -0.0010(7) 0.0017(8) 0.0014(8)
O6_3 0.0309(13) 0.0206(10) 0.0191(10) -0.0019(8) 0.0002(9) 0.0020(8)
C1_4 0.0216(17) 0.0184(12) 0.0158(13) 0.0025(10) 0.0028(11) 0.0000(11)
C2_4 0.0229(16) 0.0154(12) 0.0171(13) 0.0018(10) 0.0024(11) -0.0017(10)
C3_4 0.0201(16) 0.0193(12) 0.0147(12) -0.0015(10) 0.0003(11) -0.0021(10)
C4_4 0.0186(15) 0.0186(12) 0.0134(12) 0.0016(10) -0.0034(11) 0.0004(10)
C5_4 0.0217(16) 0.0197(12) 0.0145(13) -0.0013(10) -0.0003(11) 0.0010(11)
C6_4 0.0255(17) 0.0203(13) 0.0162(13) -0.0027(10) 0.0001(12) 0.0006(11)
O2_4 0.0250(12) 0.0196(10) 0.0285(12) -0.0033(8) 0.0013(9) 0.0024(8)
O3_4 0.0244(12) 0.0234(10) 0.0165(10) -0.0010(7) -0.0025(8) -0.0018(8)
O4_4 0.0215(11) 0.0219(9) 0.0140(9) 0.0036(7) 0.0006(8) 0.0025(8)
O5_4 0.0225(11) 0.0237(10) 0.0117(9) -0.0009(7) -0.0009(8) 0.0028(8)
O6_4 0.0278(12) 0.0225(10) 0.0208(10) -0.0027(8) 0.0050(9) 0.0053(9)
C1_5 0.0223(16) 0.0237(13) 0.0130(12) -0.0001(10) -0.0001(11) 0.0019(11)
C2_5 0.0256(17) 0.0216(13) 0.0153(13) 0.0030(10) 0.0012(12) 0.0029(11)
C3_5 0.0245(16) 0.0170(12) 0.0136(12) 0.0026(10) 0.0018(11) 0.0001(10)
C4_5 0.0172(16) 0.0231(13) 0.0167(13) -0.0003(10) -0.0009(11) 0.0001(11)
C5_5 0.0185(15) 0.0233(13) 0.0167(13) -0.0025(10) 0.0011(11) -0.0007(11)
C6_5 0.0274(18) 0.0216(14) 0.0293(16) -0.0091(12) 0.0058(14) -0.0043(12)
O2_5 0.0259(12) 0.0214(10) 0.0309(12) 0.0079(9) 0.0072(10) 0.0063(8)
O3_5 0.0296(12) 0.0177(9) 0.0216(10) 0.0012(8) 0.0049(9) -0.0007(8)
O4_5 0.0164(10) 0.0239(10) 0.0129(9) 0.0003(7) 0.0003(8) -0.0013(8)
O5_5 0.0221(12) 0.0242(10) 0.0168(10) -0.0033(8) 0.0007(8) -0.0020(8)
O6_5 0.0288(13) 0.0210(10) 0.0318(12) -0.0061(9) -0.0047(10) 0.0027(9)
C1_6 0.0201(16) 0.0251(14) 0.0131(12) 0.0026(10) 0.0000(11) -0.0022(11)
C2_6 0.0227(16) 0.0261(13) 0.0108(12) -0.0002(10) -0.0017(11) -0.0002(12)
C3_6 0.0236(16) 0.0186(12) 0.0168(13) 0.0003(10) -0.0015(12) 0.0003(11)
C4_6 0.0171(15) 0.0169(12) 0.0172(13) 0.0009(10) 0.0002(11) -0.0012(10)
C5_6 0.0203(15) 0.0187(12) 0.0127(12) 0.0002(10) -0.0011(11) 0.0001(10)
C6_6 0.0315(18) 0.0199(13) 0.0152(13) -0.0021(10) -0.0019(12) -0.0037(12)
O2_6 0.0284(12) 0.0346(11) 0.0123(10) 0.0004(8) -0.0002(9) 0.0072(9)
O3_6 0.0327(13) 0.0221(10) 0.0182(10) -0.0049(8) -0.0027(9) 0.0024(9)
O4_6 0.0248(11) 0.0202(9) 0.0120(9) 0.0004(7) -0.0004(8) -0.0020(8)
O5_6 0.0242(11) 0.0203(9) 0.0148(9) 0.0022(7) -0.0034(8) -0.0030(8)
O6_6 0.0269(13) 0.0338(11) 0.0223(11) -0.0001(9) -0.0055(10) -0.0039(9)
OW1_7 0.0313(13) 0.0257(10) 0.0217(11) 0.0009(9) 0.0027(10) 0.0031(9)
OW2_7 0.0245(13) 0.0233(10) 0.0247(11) -0.0021(8) -0.0002(9) 0.0009(9)
OW3_7 0.0389(16) 0.0325(12) 0.0360(14) 0.0104(11) -0.0104(12) -0.0099(11)
OW4_7 0.0283(13) 0.0243(10) 0.0232(11) -0.0026(9) -0.0042(9) 0.0033(9)
OWA_7 0.0484(18) 0.0486(16) 0.0321(14) 0.0030(12) -0.0048(13) -0.0039(13)
OWB_7 0.0492(19) 0.062(2) 0.059(2) -0.0275(16) -0.0012(17) 0.0009(15)

_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
C1_1 O4_2 1.405(3) . ?
C1_1 O5_1 1.415(3) . ?
C1_1 C2_1 1.524(4) . ?
C1_1 H1_1 0.9800 . ?
C2_1 O2_1 1.423(3) . ?
C2_1 C3_1 1.531(4) . ?
C2_1 H2_1 0.9800 . ?
C3_1 O3_1 1.432(3) . ?
C3_1 C4_1 1.525(4) . ?
C3_1 H3_1 0.9800 . ?
C4_1 O4_1 1.440(3) . ?
C4_1 C5_1 1.521(4) . ?
C4_1 H4_1 0.9800 . ?
C5_1 O5_1 1.440(3) . ?
C5_1 C6_1 1.516(4) . ?
C5_1 H5_1 0.9800 . ?
C6_1 O6_1 1.427(4) . ?
C6_1 H6_1 0.9700 . ?
C6_1 H6'_1 0.9700 . ?
O2_1 H2O_1 0.8200 . ?
O3_1 H3O_1 0.8200 . ?
O4_1 C1_6 1.404(4) . ?
O6_1 H6O_1 0.8200 . ?
C1_2 O4_3 1.403(3) . ?
C1_2 O5_2 1.416(3) . ?
C1_2 C2_2 1.531(4) . ?
C1_2 H1_2 0.9800 . ?
C2_2 O2_2 1.437(3) . ?
C2_2 C3_2 1.505(4) . ?
C2_2 H2_2 0.9800 . ?
C3_2 O3_2 1.427(3) . ?
C3_2 C4_2 1.521(4) . ?
C3_2 H3_2 0.9800 . ?
C4_2 O4_2 1.430(3) . ?
C4_2 C5_2 1.530(4) . ?
C4_2 H4_2 0.9800 . ?
C5_2 O5_2 1.442(4) . ?
C5_2 C6_2 1.513(4) . ?
C5_2 H5_2 0.9800 . ?
C6_2 O6_2 1.427(3) . ?
C6_2 H6_2 0.9700 . ?
C6_2 H6'_2 0.9700 . ?
O2_2 H2O_2 0.8200 . ?
O3_2 H3O_2 0.8200 . ?
O6_2 H6O_2 0.8200 . ?
C1_3 O5_3 1.412(3) . ?
C1_3 O4_4 1.415(4) . ?
C1_3 C2_3 1.530(4) . ?
C1_3 H1_3 0.9800 . ?
C2_3 O2_3 1.425(3) . ?
C2_3 C3_3 1.519(4) . ?
C2_3 H2_3 0.9800 . ?
C3_3 O3_3 1.435(3) . ?
C3_3 C4_3 1.533(4) . ?
C3_3 H3_3 0.9800 . ?
C4_3 O4_3 1.432(3) . ?
C4_3 C5_3 1.528(4) . ?
C4_3 H4_3 0.9800 . ?
C5_3 O5_3 1.437(3) . ?
C5_3 C6_3 1.519(4) . ?
C5_3 H5_3 0.9800 . ?
C6_3 O6_3 1.429(4) . ?
C6_3 H6_3 0.9700 . ?
C6_3 H6'_3 0.9700 . ?
O2_3 H2O_3 0.8200 . ?
O3_3 H3OA_3 0.8200 . ?
O3_3 H3OB_3 0.8200 . ?
O6_3 H6O_3 0.8200 . ?
C1_4 O4_5 1.409(3) . ?
C1_4 O5_4 1.427(3) . ?
C1_4 C2_4 1.532(4) . ?
C1_4 H1_4 0.9800 . ?
C2_4 O2_4 1.425(3) . ?
C2_4 C3_4 1.521(4) . ?
C2_4 H2_4 0.9800 . ?
C3_4 O3_4 1.422(3) . ?
C3_4 C4_4 1.527(4) . ?
C3_4 H3_4 0.9800 . ?
C4_4 O4_4 1.432(3) . ?
C4_4 C5_4 1.527(4) . ?
C4_4 H4_4 0.9800 . ?
C5_4 O5_4 1.443(3) . ?
C5_4 C6_4 1.513(4) . ?
C5_4 H5_4 0.9800 . ?
C6_4 O6_4 1.422(3) . ?
C6_4 H6_4 0.9700 . ?
C6_4 H6'_4 0.9700 . ?
O2_4 H2O_4 0.8200 . ?
O3_4 H3O_4 0.8200 . ?
O6_4 H6O_4 0.8200 . ?
C1_5 O4_6 1.412(3) . ?
C1_5 O5_5 1.414(3) . ?
C1_5 C2_5 1.520(4) . ?
C1_5 H1_5 0.9800 . ?
C2_5 O2_5 1.420(3) . ?
C2_5 C3_5 1.525(4) . ?
C2_5 H2_5 0.9800 . ?
C3_5 O3_5 1.427(3) . ?
C3_5 C4_5 1.523(4) . ?
C3_5 H3_5 0.9800 . ?
C4_5 O4_5 1.446(3) . ?
C4_5 C5_5 1.527(4) . ?
C4_5 H4_5 0.9800 . ?
C5_5 O5_5 1.438(4) . ?
C5_5 C6_5 1.506(4) . ?
C5_5 H5_5 0.9800 . ?
C6_5 O6_5 1.423(3) . ?
C6_5 H6_5 0.9700 . ?
C6_5 H6'_5 0.9700 . ?
O2_5 H2O_5 0.8200 . ?
O3_5 H3O_5 0.8200 . ?
O6_5 H6O_5 0.8200 . ?
C1_6 O5_6 1.416(3) . ?
C1_6 C2_6 1.514(4) . ?
C1_6 H1_6 0.9800 . ?
C2_6 O2_6 1.436(3) . ?
C2_6 C3_6 1.525(4) . ?
C2_6 H2_6 0.9800 . ?
C3_6 O3_6 1.429(3) . ?
C3_6 C4_6 1.530(4) . ?
C3_6 H3_6 0.9800 . ?
C4_6 O4_6 1.446(3) . ?
C4_6 C5_6 1.544(3) . ?
C4_6 H4_6 0.9800 . ?
C5_6 O5_6 1.450(3) . ?
C5_6 C6_6 1.521(4) . ?
C5_6 H5_6 0.9800 . ?
C6_6 O6_6 1.411(4) . ?
C6_6 H6_6 0.9700 . ?
C6_6 H6'_6 0.9700 . ?
O2_6 H2O_6 0.8200 . ?
O3_6 H3O_6 0.8200 . ?
O6_6 H6O_6 0.8200 . ?
OW1_7 HW1_7 0.877(18) . ?
OW1_7 HW1'_7 0.877(18) . ?
OW2_7 HW2_7 0.876(18) . ?
OW2_7 HW2'_7 0.880(18) . ?
OW3_7 HW3_7 0.894(19) . ?
OW3_7 HW3'_7 0.889(18) . ?
OW4_7 HW4_7 0.898(18) . ?
OW4_7 HW4'_7 0.882(18) . ?
OWA_7 HWA_7 0.865(19) . ?
OWA_7 HWA'_7 0.872(19) . ?
OWB_7 HWB_7 0.872(19) . ?
OWB_7 HWB'_7 0.870(19) . ?

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
O4_2 C1_1 O5_1 110.4(2) . . ?
O4_2 C1_1 C2_1 108.5(2) . . ?
O5_1 C1_1 C2_1 110.9(2) . . ?
O4_2 C1_1 H1_1 109.0 . . ?
O5_1 C1_1 H1_1 109.0 . . ?
C2_1 C1_1 H1_1 109.0 . . ?
O2_1 C2_1 C1_1 110.6(2) . . ?
O2_1 C2_1 C3_1 109.1(2) . . ?
C1_1 C2_1 C3_1 111.0(2) . . ?
O2_1 C2_1 H2_1 108.7 . . ?
C1_1 C2_1 H2_1 108.7 . . ?
C3_1 C2_1 H2_1 108.7 . . ?
O3_1 C3_1 C4_1 106.8(2) . . ?
O3_1 C3_1 C2_1 111.6(2) . . ?
C4_1 C3_1 C2_1 110.6(2) . . ?
O3_1 C3_1 H3_1 109.3 . . ?
C4_1 C3_1 H3_1 109.3 . . ?
C2_1 C3_1 H3_1 109.3 . . ?
O4_1 C4_1 C5_1 110.8(2) . . ?
O4_1 C4_1 C3_1 106.4(2) . . ?
C5_1 C4_1 C3_1 110.5(2) . . ?
O4_1 C4_1 H4_1 109.7 . . ?
C5_1 C4_1 H4_1 109.7 . . ?
C3_1 C4_1 H4_1 109.7 . . ?
O5_1 C5_1 C6_1 106.2(2) . . ?
O5_1 C5_1 C4_1 108.4(2) . . ?
C6_1 C5_1 C4_1 114.9(3) . . ?
O5_1 C5_1 H5_1 109.0 . . ?
C6_1 C5_1 H5_1 109.0 . . ?
C4_1 C5_1 H5_1 109.0 . . ?
O6_1 C6_1 C5_1 109.8(3) . . ?
O6_1 C6_1 H6_1 109.7 . . ?
C5_1 C6_1 H6_1 109.7 . . ?
O6_1 C6_1 H6'_1 109.7 . . ?
C5_1 C6_1 H6'_1 109.7 . . ?
H6_1 C6_1 H6'_1 108.2 . . ?
C2_1 O2_1 H2O_1 109.5 . . ?
C3_1 O3_1 H3O_1 109.5 . . ?
C1_6 O4_1 C4_1 117.9(2) . . ?
C1_1 O5_1 C5_1 112.4(2) . . ?
C6_1 O6_1 H6O_1 109.5 . . ?
O4_3 C1_2 O5_2 111.6(2) . . ?
O4_3 C1_2 C2_2 107.2(2) . . ?
O5_2 C1_2 C2_2 110.3(2) . . ?
O4_3 C1_2 H1_2 109.2 . . ?
O5_2 C1_2 H1_2 109.2 . . ?
C2_2 C1_2 H1_2 109.2 . . ?
O2_2 C2_2 C3_2 109.7(2) . . ?
O2_2 C2_2 C1_2 109.4(2) . . ?
C3_2 C2_2 C1_2 110.1(2) . . ?
O2_2 C2_2 H2_2 109.2 . . ?
C3_2 C2_2 H2_2 109.2 . . ?
C1_2 C2_2 H2_2 109.2 . . ?
O3_2 C3_2 C2_2 108.1(2) . . ?
O3_2 C3_2 C4_2 109.6(2) . . ?
C2_2 C3_2 C4_2 111.9(2) . . ?
O3_2 C3_2 H3_2 109.1 . . ?
C2_2 C3_2 H3_2 109.1 . . ?
C4_2 C3_2 H3_2 109.1 . . ?
O4_2 C4_2 C3_2 105.0(2) . . ?
O4_2 C4_2 C5_2 110.4(2) . . ?
C3_2 C4_2 C5_2 112.9(2) . . ?
O4_2 C4_2 H4_2 109.5 . . ?
C3_2 C4_2 H4_2 109.5 . . ?
C5_2 C4_2 H4_2 109.5 . . ?
O5_2 C5_2 C6_2 107.3(2) . . ?
O5_2 C5_2 C4_2 108.4(2) . . ?
C6_2 C5_2 C4_2 113.3(2) . . ?
O5_2 C5_2 H5_2 109.3 . . ?
C6_2 C5_2 H5_2 109.3 . . ?
C4_2 C5_2 H5_2 109.3 . . ?
O6_2 C6_2 C5_2 114.2(2) . . ?
O6_2 C6_2 H6_2 108.7 . . ?
C5_2 C6_2 H6_2 108.7 . . ?
O6_2 C6_2 H6'_2 108.7 . . ?
C5_2 C6_2 H6'_2 108.7 . . ?
H6_2 C6_2 H6'_2 107.6 . . ?
C2_2 O2_2 H2O_2 109.5 . . ?
C3_2 O3_2 H3O_2 109.5 . . ?
C1_1 O4_2 C4_2 118.9(2) . . ?
C1_2 O5_2 C5_2 113.1(2) . . ?
C6_2 O6_2 H6O_2 109.5 . . ?
O5_3 C1_3 O4_4 111.0(2) . . ?
O5_3 C1_3 C2_3 111.1(2) . . ?
O4_4 C1_3 C2_3 106.0(2) . . ?
O5_3 C1_3 H1_3 109.6 . . ?
O4_4 C1_3 H1_3 109.6 . . ?
C2_3 C1_3 H1_3 109.6 . . ?
O2_3 C2_3 C3_3 111.3(2) . . ?
O2_3 C2_3 C1_3 107.6(2) . . ?
C3_3 C2_3 C1_3 107.8(2) . . ?
O2_3 C2_3 H2_3 110.0 . . ?
C3_3 C2_3 H2_3 110.0 . . ?
C1_3 C2_3 H2_3 110.0 . . ?
O3_3 C3_3 C2_3 110.5(2) . . ?
O3_3 C3_3 C4_3 110.2(2) . . ?
C2_3 C3_3 C4_3 110.7(2) . . ?
O3_3 C3_3 H3_3 108.5 . . ?
C2_3 C3_3 H3_3 108.5 . . ?
C4_3 C3_3 H3_3 108.5 . . ?
O4_3 C4_3 C5_3 109.1(2) . . ?
O4_3 C4_3 C3_3 104.4(2) . . ?
C5_3 C4_3 C3_3 112.7(2) . . ?
O4_3 C4_3 H4_3 110.2 . . ?
C5_3 C4_3 H4_3 110.2 . . ?
C3_3 C4_3 H4_3 110.2 . . ?
O5_3 C5_3 C6_3 106.3(2) . . ?
O5_3 C5_3 C4_3 111.1(2) . . ?
C6_3 C5_3 C4_3 114.5(2) . . ?
O5_3 C5_3 H5_3 108.2 . . ?
C6_3 C5_3 H5_3 108.2 . . ?
C4_3 C5_3 H5_3 108.2 . . ?
O6_3 C6_3 C5_3 113.1(2) . . ?
O6_3 C6_3 H6_3 109.0 . . ?
C5_3 C6_3 H6_3 109.0 . . ?
O6_3 C6_3 H6'_3 109.0 . . ?
C5_3 C6_3 H6'_3 109.0 . . ?
H6_3 C6_3 H6'_3 107.8 . . ?
C2_3 O2_3 H2O_3 109.5 . . ?
C3_3 O3_3 H3OA_3 109.5 . . ?
C3_3 O3_3 H3OB_3 109.5 . . ?
H3OA_3 O3_3 H3OB_3 79.5 . . ?
C1_2 O4_3 C4_3 119.7(2) . . ?
C1_3 O5_3 C5_3 113.0(2) . . ?
C6_3 O6_3 H6O_3 109.5 . . ?
O4_5 C1_4 O5_4 111.9(2) . . ?
O4_5 C1_4 C2_4 107.3(2) . . ?
O5_4 C1_4 C2_4 111.0(2) . . ?
O4_5 C1_4 H1_4 108.9 . . ?
O5_4 C1_4 H1_4 108.9 . . ?
C2_4 C1_4 H1_4 108.9 . . ?
O2_4 C2_4 C3_4 113.1(2) . . ?
O2_4 C2_4 C1_4 111.0(2) . . ?
C3_4 C2_4 C1_4 109.7(2) . . ?
O2_4 C2_4 H2_4 107.6 . . ?
C3_4 C2_4 H2_4 107.6 . . ?
C1_4 C2_4 H2_4 107.6 . . ?
O3_4 C3_4 C2_4 110.3(2) . . ?
O3_4 C3_4 C4_4 110.9(2) . . ?
C2_4 C3_4 C4_4 109.9(2) . . ?
O3_4 C3_4 H3_4 108.5 . . ?
C2_4 C3_4 H3_4 108.5 . . ?
C4_4 C3_4 H3_4 108.5 . . ?
O4_4 C4_4 C5_4 109.5(2) . . ?
O4_4 C4_4 C3_4 105.0(2) . . ?
C5_4 C4_4 C3_4 108.6(2) . . ?
O4_4 C4_4 H4_4 111.2 . . ?
C5_4 C4_4 H4_4 111.2 . . ?
C3_4 C4_4 H4_4 111.2 . . ?
O5_4 C5_4 C6_4 109.2(2) . . ?
O5_4 C5_4 C4_4 108.5(2) . . ?
C6_4 C5_4 C4_4 114.4(2) . . ?
O5_4 C5_4 H5_4 108.2 . . ?
C6_4 C5_4 H5_4 108.2 . . ?
C4_4 C5_4 H5_4 108.2 . . ?
O6_4 C6_4 C5_4 111.2(2) . . ?
O6_4 C6_4 H6_4 109.4 . . ?
C5_4 C6_4 H6_4 109.4 . . ?
O6_4 C6_4 H6'_4 109.4 . . ?
C5_4 C6_4 H6'_4 109.4 . . ?
H6_4 C6_4 H6'_4 108.0 . . ?
C2_4 O2_4 H2O_4 109.5 . . ?
C3_4 O3_4 H3O_4 109.5 . . ?
C1_3 O4_4 C4_4 119.5(2) . . ?
C1_4 O5_4 C5_4 113.1(2) . . ?
C6_4 O6_4 H6O_4 109.5 . . ?
O4_6 C1_5 O5_5 111.5(2) . . ?
O4_6 C1_5 C2_5 110.5(2) . . ?
O5_5 C1_5 C2_5 107.3(2) . . ?
O4_6 C1_5 H1_5 109.2 . . ?
O5_5 C1_5 H1_5 109.2 . . ?
C2_5 C1_5 H1_5 109.2 . . ?
O2_5 C2_5 C1_5 111.0(2) . . ?
O2_5 C2_5 C3_5 111.8(2) . . ?
C1_5 C2_5 C3_5 111.8(2) . . ?
O2_5 C2_5 H2_5 107.3 . . ?
C1_5 C2_5 H2_5 107.3 . . ?
C3_5 C2_5 H2_5 107.3 . . ?
O3_5 C3_5 C4_5 108.4(2) . . ?
O3_5 C3_5 C2_5 111.1(2) . . ?
C4_5 C3_5 C2_5 110.0(2) . . ?
O3_5 C3_5 H3_5 109.1 . . ?
C4_5 C3_5 H3_5 109.1 . . ?
C2_5 C3_5 H3_5 109.1 . . ?
O4_5 C4_5 C3_5 108.3(2) . . ?
O4_5 C4_5 C5_5 109.4(2) . . ?
C3_5 C4_5 C5_5 110.3(2) . . ?
O4_5 C4_5 H4_5 109.6 . . ?
C3_5 C4_5 H4_5 109.6 . . ?
C5_5 C4_5 H4_5 109.6 . . ?
O5_5 C5_5 C6_5 104.3(2) . . ?
O5_5 C5_5 C4_5 109.7(2) . . ?
C6_5 C5_5 C4_5 114.6(2) . . ?
O5_5 C5_5 H5_5 109.3 . . ?
C6_5 C5_5 H5_5 109.3 . . ?
C4_5 C5_5 H5_5 109.3 . . ?
O6_5 C6_5 C5_5 110.4(2) . . ?
O6_5 C6_5 H6_5 109.6 . . ?
C5_5 C6_5 H6_5 109.6 . . ?
O6_5 C6_5 H6'_5 109.6 . . ?
C5_5 C6_5 H6'_5 109.6 . . ?
H6_5 C6_5 H6'_5 108.1 . . ?
C2_5 O2_5 H2O_5 109.5 . . ?
C3_5 O3_5 H3O_5 109.5 . . ?
C1_4 O4_5 C4_5 116.3(2) . . ?
C1_5 O5_5 C5_5 115.0(2) . . ?
C6_5 O6_5 H6O_5 109.5 . . ?
O4_1 C1_6 O5_6 112.1(2) . . ?
O4_1 C1_6 C2_6 108.0(2) . . ?
O5_6 C1_6 C2_6 108.7(2) . . ?
O4_1 C1_6 H1_6 109.3 . . ?
O5_6 C1_6 H1_6 109.3 . . ?
C2_6 C1_6 H1_6 109.3 . . ?
O2_6 C2_6 C1_6 110.4(2) . . ?
O2_6 C2_6 C3_6 110.9(2) . . ?
C1_6 C2_6 C3_6 110.1(2) . . ?
O2_6 C2_6 H2_6 108.5 . . ?
C1_6 C2_6 H2_6 108.5 . . ?
C3_6 C2_6 H2_6 108.5 . . ?
O3_6 C3_6 C2_6 109.3(2) . . ?
O3_6 C3_6 C4_6 108.9(2) . . ?
C2_6 C3_6 C4_6 111.7(2) . . ?
O3_6 C3_6 H3_6 109.0 . . ?
C2_6 C3_6 H3_6 109.0 . . ?
C4_6 C3_6 H3_6 109.0 . . ?
O4_6 C4_6 C3_6 103.7(2) . . ?
O4_6 C4_6 C5_6 113.7(2) . . ?
C3_6 C4_6 C5_6 111.9(2) . . ?
O4_6 C4_6 H4_6 109.1 . . ?
C3_6 C4_6 H4_6 109.1 . . ?
C5_6 C4_6 H4_6 109.1 . . ?
O5_6 C5_6 C6_6 102.4(2) . . ?
O5_6 C5_6 C4_6 110.8(2) . . ?
C6_6 C5_6 C4_6 115.4(2) . . ?
O5_6 C5_6 H5_6 109.3 . . ?
C6_6 C5_6 H5_6 109.3 . . ?
C4_6 C5_6 H5_6 109.3 . . ?
O6_6 C6_6 C5_6 110.4(2) . . ?
O6_6 C6_6 H6_6 109.6 . . ?
C5_6 C6_6 H6_6 109.6 . . ?
O6_6 C6_6 H6'_6 109.6 . . ?
C5_6 C6_6 H6'_6 109.6 . . ?
H6_6 C6_6 H6'_6 108.1 . . ?
C2_6 O2_6 H2O_6 109.5 . . ?
C3_6 O3_6 H3O_6 109.5 . . ?
C1_5 O4_6 C4_6 117.0(2) . . ?
C1_6 O5_6 C5_6 115.9(2) . . ?
C6_6 O6_6 H6O_6 109.5 . . ?
HW1_7 OW1_7 HW1'_7 106(3) . . ?
HW2_7 OW2_7 HW2'_7 100(3) . . ?
HW3_7 OW3_7 HW3'_7 104(3) . . ?
HW4_7 OW4_7 HW4'_7 100(3) . . ?
HWA_7 OWA_7 HWA'_7 109(4) . . ?
HWB_7 OWB_7 HWB'_7 108(4) . . ?

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
O4_2 C1_1 C2_1 O2_1 53.1(3) . . . . ?
O5_1 C1_1 C2_1 O2_1 174.6(2) . . . . ?
O4_2 C1_1 C2_1 C3_1 -68.1(3) . . . . ?
O5_1 C1_1 C2_1 C3_1 53.4(3) . . . . ?
O2_1 C2_1 C3_1 O3_1 70.2(3) . . . . ?
C1_1 C2_1 C3_1 O3_1 -167.7(2) . . . . ?
O2_1 C2_1 C3_1 C4_1 -171.1(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 -49.0(3) . . . . ?
O3_1 C3_1 C4_1 O4_1 -65.9(3) . . . . ?
C2_1 C3_1 C4_1 O4_1 172.6(2) . . . . ?
O3_1 C3_1 C4_1 C5_1 173.8(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 52.2(3) . . . . ?
O4_1 C4_1 C5_1 O5_1 -176.3(2) . . . . ?
C3_1 C4_1 C5_1 O5_1 -58.7(3) . . . . ?
O4_1 C4_1 C5_1 C6_1 65.0(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 -177.4(2) . . . . ?
O5_1 C5_1 C6_1 O6_1 69.6(3) . . . . ?
C4_1 C5_1 C6_1 O6_1 -170.5(2) . . . . ?
C5_1 C4_1 O4_1 C1_6 -117.6(3) . . . . ?
C3_1 C4_1 O4_1 C1_6 122.2(2) . . . . ?
O4_2 C1_1 O5_1 C5_1 58.0(3) . . . . ?
C2_1 C1_1 O5_1 C5_1 -62.3(3) . . . . ?
C6_1 C5_1 O5_1 C1_1 -171.3(2) . . . . ?
C4_1 C5_1 O5_1 C1_1 64.7(3) . . . . ?
O4_3 C1_2 C2_2 O2_2 55.3(3) . . . . ?
O5_2 C1_2 C2_2 O2_2 177.0(2) . . . . ?
O4_3 C1_2 C2_2 C3_2 -65.3(3) . . . . ?
O5_2 C1_2 C2_2 C3_2 56.4(3) . . . . ?
O2_2 C2_2 C3_2 O3_2 69.9(3) . . . . ?
C1_2 C2_2 C3_2 O3_2 -169.6(2) . . . . ?
O2_2 C2_2 C3_2 C4_2 -169.3(2) . . . . ?
C1_2 C2_2 C3_2 C4_2 -48.8(3) . . . . ?
O3_2 C3_2 C4_2 O4_2 -71.3(3) . . . . ?
C2_2 C3_2 C4_2 O4_2 168.7(2) . . . . ?
O3_2 C3_2 C4_2 C5_2 168.3(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 48.4(3) . . . . ?
O4_2 C4_2 C5_2 O5_2 -169.43(19) . . . . ?
C3_2 C4_2 C5_2 O5_2 -52.2(3) . . . . ?
O4_2 C4_2 C5_2 C6_2 71.6(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 -171.2(2) . . . . ?
O5_2 C5_2 C6_2 O6_2 -71.6(3) . . . . ?
C4_2 C5_2 C6_2 O6_2 48.1(3) . . . . ?
O5_1 C1_1 O4_2 C4_2 111.8(3) . . . . ?
C2_1 C1_1 O4_2 C4_2 -126.4(2) . . . . ?
C3_2 C4_2 O4_2 C1_1 135.3(2) . . . . ?
C5_2 C4_2 O4_2 C1_1 -102.7(3) . . . . ?
O4_3 C1_2 O5_2 C5_2 54.6(3) . . . . ?
C2_2 C1_2 O5_2 C5_2 -64.5(3) . . . . ?
C6_2 C5_2 O5_2 C1_2 -176.0(2) . . . . ?
C4_2 C5_2 O5_2 C1_2 61.3(3) . . . . ?
O5_3 C1_3 C2_3 O2_3 -178.6(2) . . . . ?
O4_4 C1_3 C2_3 O2_3 60.7(3) . . . . ?
O5_3 C1_3 C2_3 C3_3 61.3(3) . . . . ?
O4_4 C1_3 C2_3 C3_3 -59.4(3) . . . . ?
O2_3 C2_3 C3_3 O3_3 66.1(3) . . . . ?
C1_3 C2_3 C3_3 O3_3 -176.2(2) . . . . ?
O2_3 C2_3 C3_3 C4_3 -171.5(2) . . . . ?
C1_3 C2_3 C3_3 C4_3 -53.8(3) . . . . ?
O3_3 C3_3 C4_3 O4_3 -69.7(3) . . . . ?
C2_3 C3_3 C4_3 O4_3 167.8(2) . . . . ?
O3_3 C3_3 C4_3 C5_3 172.0(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 49.5(3) . . . . ?
O4_3 C4_3 C5_3 O5_3 -164.3(2) . . . . ?
C3_3 C4_3 C5_3 O5_3 -48.8(3) . . . . ?
O4_3 C4_3 C5_3 C6_3 75.2(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 -169.3(3) . . . . ?
O5_3 C5_3 C6_3 O6_3 -62.7(3) . . . . ?
C4_3 C5_3 C6_3 O6_3 60.4(3) . . . . ?
O5_2 C1_2 O4_3 C4_3 103.6(3) . . . . ?
C2_2 C1_2 O4_3 C4_3 -135.5(2) . . . . ?
C5_3 C4_3 O4_3 C1_2 -109.2(3) . . . . ?
C3_3 C4_3 O4_3 C1_2 130.1(2) . . . . ?
O4_4 C1_3 O5_3 C5_3 54.0(3) . . . . ?
C2_3 C1_3 O5_3 C5_3 -63.7(3) . . . . ?
C6_3 C5_3 O5_3 C1_3 -178.6(2) . . . . ?
C4_3 C5_3 O5_3 C1_3 56.2(3) . . . . ?
O4_5 C1_4 C2_4 O2_4 57.5(3) . . . . ?
O5_4 C1_4 C2_4 O2_4 -180.0(2) . . . . ?
O4_5 C1_4 C2_4 C3_4 -68.2(3) . . . . ?
O5_4 C1_4 C2_4 C3_4 54.4(3) . . . . ?
O2_4 C2_4 C3_4 O3_4 58.6(3) . . . . ?
C1_4 C2_4 C3_4 O3_4 -176.9(2) . . . . ?
O2_4 C2_4 C3_4 C4_4 -178.8(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 -54.3(3) . . . . ?
O3_4 C3_4 C4_4 O4_4 -62.9(3) . . . . ?
C2_4 C3_4 C4_4 O4_4 174.9(2) . . . . ?
O3_4 C3_4 C4_4 C5_4 -179.9(2) . . . . ?
C2_4 C3_4 C4_4 C5_4 57.9(3) . . . . ?
O4_4 C4_4 C5_4 O5_4 -174.6(2) . . . . ?
C3_4 C4_4 C5_4 O5_4 -60.4(3) . . . . ?
O4_4 C4_4 C5_4 C6_4 63.2(3) . . . . ?
C3_4 C4_4 C5_4 C6_4 177.4(2) . . . . ?
O5_4 C5_4 C6_4 O6_4 -74.6(3) . . . . ?
C4_4 C5_4 C6_4 O6_4 47.2(3) . . . . ?
O5_3 C1_3 O4_4 C4_4 106.3(3) . . . . ?
C2_3 C1_3 O4_4 C4_4 -133.0(2) . . . . ?
C5_4 C4_4 O4_4 C1_3 -114.6(3) . . . . ?
C3_4 C4_4 O4_4 C1_3 129.0(2) . . . . ?
O4_5 C1_4 O5_4 C5_4 60.0(3) . . . . ?
C2_4 C1_4 O5_4 C5_4 -59.8(3) . . . . ?
C6_4 C5_4 O5_4 C1_4 -171.9(2) . . . . ?
C4_4 C5_4 O5_4 C1_4 62.8(3) . . . . ?
O4_6 C1_5 C2_5 O2_5 61.2(3) . . . . ?
O5_5 C1_5 C2_5 O2_5 -177.1(2) . . . . ?
O4_6 C1_5 C2_5 C3_5 -64.5(3) . . . . ?
O5_5 C1_5 C2_5 C3_5 57.3(3) . . . . ?
O2_5 C2_5 C3_5 O3_5 60.9(3) . . . . ?
C1_5 C2_5 C3_5 O3_5 -173.9(2) . . . . ?
O2_5 C2_5 C3_5 C4_5 -179.1(2) . . . . ?
C1_5 C2_5 C3_5 C4_5 -53.9(3) . . . . ?
O3_5 C3_5 C4_5 O4_5 -67.3(3) . . . . ?
C2_5 C3_5 C4_5 O4_5 171.1(2) . . . . ?
O3_5 C3_5 C4_5 C5_5 172.9(2) . . . . ?
C2_5 C3_5 C4_5 C5_5 51.3(3) . . . . ?
O4_5 C4_5 C5_5 O5_5 -172.9(2) . . . . ?
C3_5 C4_5 C5_5 O5_5 -53.9(3) . . . . ?
O4_5 C4_5 C5_5 C6_5 70.2(3) . . . . ?
C3_5 C4_5 C5_5 C6_5 -170.8(3) . . . . ?
O5_5 C5_5 C6_5 O6_5 67.2(3) . . . . ?
C4_5 C5_5 C6_5 O6_5 -172.8(2) . . . . ?
O5_4 C1_4 O4_5 C4_5 87.3(3) . . . . ?
C2_4 C1_4 O4_5 C4_5 -150.8(2) . . . . ?
C3_5 C4_5 O4_5 C1_4 115.7(2) . . . . ?
C5_5 C4_5 O4_5 C1_4 -124.0(2) . . . . ?
O4_6 C1_5 O5_5 C5_5 58.6(3) . . . . ?
C2_5 C1_5 O5_5 C5_5 -62.5(3) . . . . ?
C6_5 C5_5 O5_5 C1_5 -174.8(2) . . . . ?
C4_5 C5_5 O5_5 C1_5 62.0(3) . . . . ?
C4_1 O4_1 C1_6 O5_6 99.8(3) . . . . ?
C4_1 O4_1 C1_6 C2_6 -140.5(2) . . . . ?
O4_1 C1_6 C2_6 O2_6 60.2(3) . . . . ?
O5_6 C1_6 C2_6 O2_6 -177.9(2) . . . . ?
O4_1 C1_6 C2_6 C3_6 -62.4(3) . . . . ?
O5_6 C1_6 C2_6 C3_6 59.4(3) . . . . ?
O2_6 C2_6 C3_6 O3_6 63.1(3) . . . . ?
C1_6 C2_6 C3_6 O3_6 -174.6(2) . . . . ?
O2_6 C2_6 C3_6 C4_6 -176.4(2) . . . . ?
C1_6 C2_6 C3_6 C4_6 -54.0(3) . . . . ?
O3_6 C3_6 C4_6 O4_6 -68.6(3) . . . . ?
C2_6 C3_6 C4_6 O4_6 170.5(2) . . . . ?
O3_6 C3_6 C4_6 C5_6 168.4(2) . . . . ?
C2_6 C3_6 C4_6 C5_6 47.6(3) . . . . ?
O4_6 C4_6 C5_6 O5_6 -163.4(2) . . . . ?
C3_6 C4_6 C5_6 O5_6 -46.3(3) . . . . ?
O4_6 C4_6 C5_6 C6_6 80.8(3) . . . . ?
C3_6 C4_6 C5_6 C6_6 -162.1(2) . . . . ?
O5_6 C5_6 C6_6 O6_6 -66.8(3) . . . . ?
C4_6 C5_6 C6_6 O6_6 53.7(3) . . . . ?
O5_5 C1_5 O4_6 C4_6 88.6(3) . . . . ?
C2_5 C1_5 O4_6 C4_6 -152.2(2) . . . . ?
C3_6 C4_6 O4_6 C1_5 170.9(2) . . . . ?
C5_6 C4_6 O4_6 C1_5 -67.4(3) . . . . ?
O4_1 C1_6 O5_6 C5_6 57.0(3) . . . . ?
C2_6 C1_6 O5_6 C5_6 -62.3(3) . . . . ?
C6_6 C5_6 O5_6 C1_6 179.4(2) . . . . ?
C4_6 C5_6 O5_6 C1_6 55.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.938
_diffrn_reflns_theta_full        30.52
_diffrn_measured_fraction_theta_full 0.938
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.082


data_alpha_CDX_form_Ib_HP
_database_code_depnum_ccdc_archive 'CCDC 896909'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
cyclohexaamylose 6.8-hydrate, cyclomaltohexaose 6.8-hydrate
;
_chemical_name_common            '\a-cyclodextrin 6.8-hydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H60 O30, 6.8(H2 O)'
_chemical_formula_sum            'C36 H73.6 O36.8'
_chemical_formula_weight         1095.35
_chemical_absolute_configuration syn

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   14.657(5)
_cell_length_b                   34.253(14)
_cell_length_c                   9.217(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4628(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2515
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      11.07

_exptl_crystal_description       block
_exptl_crystal_colour            colourles
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4618
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_process_details   
;
SHADE (Parsons, 2004)
SADABS (Sheldrick, 2008<i>a</i>)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.50000
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'HASYLAB/DESY F1'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Huber 4-circle diffractometer'
_diffrn_detector_type            'MarCCD detector'
_diffrn_measurement_method       '\f scan'

_diffrn_reflns_number            11053
# Scaled and merged with SORTAV
# R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
# R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
# _diffrn_reflns_theta_max 11.38
# _diffrn_reflns_theta_min 1.06
# _diffrn_reflns_limit_h_max 10
# _diffrn_reflns_limit_h_min -11
# _diffrn_reflns_limit_k_max 26
# _diffrn_reflns_limit_k_min -24
# _diffrn_reflns_limit_l_max 7
# _diffrn_reflns_limit_l_min -7
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.06
_diffrn_reflns_theta_max         11.38
_reflns_number_total             1301
_reflns_number_gt                1048
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v2012.4-0'
_computing_cell_refinement       'APEX2 v2012.4-0'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
ORTEP3 for Windows (Burnett & Johnson, 1996)
and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material  'publCIF (Westrip, 2010)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.
Hydrogen atoms were placed in idealised positions (except for water
molecules).
Some of the hydrogen atoms attached to oxygen were located on a difference
Fourier map.


The following is the output of checkCIF/PLATON routine on the .cif and .fcf
files:

ATOM007_ALERT_1_A _atom_site_aniso_label is missing
Unique label identifying the atom site.
REFNR01_ALERT_3_A Ratio of reflections to parameters is < 4 for a
non-centrosymmetric structure, where ZMAX < 18
sine(theta)/lambda 0.3946
Proportion of unique data used 1.0000
Ratio reflections to parameters 3.9305
PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) .......
65
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......
OWB_7
PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds ...............
0.0197 Ang
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections (too) Low ..
0.916
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........
6
High-pressure data, low observation/parameter ratio does not allow
anisotropic
refinement or to find all hydrogen atoms. Data to parameter ratio was
actually
increased to 5 with the use of restraints (398).

THETM01_ALERT_3_A The value of sine(theta_max)/wavelength is less than
0.550
Calculated sin(theta_max)/wavelength = 0.3946
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......
0.916
PLAT911_ALERT_3_B Missing # FCF Refl Between THmin & STh/L= 0.395
119
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....
1
REFLT03_ALERT_1_C Reflection count < 95% complete
From the CIF: _diffrn_reflns_theta_max 11.38
From the CIF: _diffrn_reflns_theta_full 11.38
From the CIF: _reflns_number_total 1301
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 1420
Completeness (_total/calc) 91.62%
The reported data completeness is actually excellent for high-pressure data.
So significant intensity was observed beyond 1.27 Ang. There is some
evidence of
structural disorder.

PLAT420_ALERT_2_B D-H Without Acceptor *O6B_1 - *H6A'_1 ...
?
PLAT420_ALERT_2_B D-H Without Acceptor *O6B_1 - *H6OB_1 ...
?
PLAT420_ALERT_2_B D-H Without Acceptor OW3_7 - HW3'_7 ...
?
PLAT420_ALERT_2_B D-H Without Acceptor OWA_7 - HWA_7 ...
?
Some of the donors are disordered. The fact that an atom can donate a
H-bond does not necessarily imply there must be an acceptor.

PLAT415_ALERT_2_A Short Inter D-H..H-X H1_5 .. HW1'_7 ..
1.86 Ang.
PLAT417_ALERT_2_A Short Inter D-H..H-D H6O_6 .. HW1'_7 ..
1.57 Ang.
PLAT430_ALERT_2_A Short Inter D...A Contact OWB_7 .. OWC_7 ..
2.28 Ang.
PLAT417_ALERT_2_B Short Inter D-H..H-D H2O_1 .. HW3'_7 ..
1.86 Ang.
PLAT417_ALERT_2_B Short Inter D-H..H-D H2O_3 .. HW2_7 ..
1.88 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O4_1 .. OWC_7 ..
2.78 Ang.
PLAT411_ALERT_2_C Short Inter H...H Contact H2_3 .. H4_6 ..
2.14 Ang.
PLAT417_ALERT_2_C Short Inter D-H..H-D H2O_5 .. HW2_7 ..
2.13 Ang.
Noted, no action taken. This is a high-pressure structure and short
H...H distances are not unusual. It is also possible that some of the
D-H..H-D distances are an artifact of refinement.

STRVA01_ALERT_2_C Chirality of atom sites is inverted?
From the CIF: _refine_ls_abs_structure_Flack 6.000
From the CIF: _refine_ls_abs_structure_Flack_su 5.000
PLAT033_ALERT_4_C Flack x Parameter Value Deviates from Zero .....
6.000
PLAT914_ALERT_3_C No Bijvoet Pairs in FCF for Non-centro Structure
!
The chirality of this structure is known and was confirmed by the chemical
supplier.

PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ
?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ
?
Water H-atoms were included in the molecular formula but not in the model.

PLAT732_ALERT_1_C Angle Calc 107(12), Rep 106(5) ......
2.40 su-Ra
HW1_7-OW1_7-HW1'_ 1.555 1.555 1.555 #
263
PLAT732_ALERT_1_C Angle Calc 108(12), Rep 108(5) ......
2.40 su-Ra
HW2_7-OW2_7-HW2'_ 1.555 1.555 1.555 #
264
PLAT732_ALERT_1_C Angle Calc 106(16), Rep 106(5) ......
3.20 su-Ra
HW3_7-OW3_7-HW3'_ 1.555 1.555 1.555 #
265
PLAT732_ALERT_1_C Angle Calc 102(19), Rep 103(5) ......
3.80 su-Ra
HW4_7-OW4_7-HW4'_ 1.555 1.555 1.555 #
266
PLAT752_ALERT_4_C Angle Calc 106.00, Rep 107(5) ......
Senseless su
HWA_7-OWA_7-HWA'_ 1.555 1.555 1.555 #
267
Noted, no action taken. All H-O-H angles were restrained.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0830P)^2^+31.1673P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     notdet
# Known fractional coordinates
_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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   6(5)
_refine_ls_number_reflns         1301
_refine_ls_number_parameters     331
_refine_ls_number_restraints     398
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.1799
_refine_ls_wR_factor_gt          0.1606
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      0.957
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_1 C 0.7790(10) 0.2312(5) 0.0212(15) 0.048(7) Uiso 1 1 d D B .
H1_1 H 0.7467 0.2549 -0.0081 0.057 Uiso 1 1 calc R . .
C2_1 C 0.8362(10) 0.2172(5) -0.1045(14) 0.046(7) Uiso 1 1 d D . .
H2_1 H 0.8769 0.2382 -0.1371 0.055 Uiso 1 1 calc R . .
C3_1 C 0.8915(10) 0.1823(5) -0.0573(13) 0.033(6) Uiso 1 1 d D . .
H3_1 H 0.8508 0.1602 -0.0386 0.040 Uiso 1 1 calc R . .
C4_1 C 0.9455(10) 0.1914(5) 0.0767(13) 0.038(6) Uiso 1 1 d D . .
H4_1 H 0.9924 0.2109 0.0546 0.045 Uiso 1 1 calc R . .
C5_1 C 0.8826(11) 0.2066(5) 0.1967(14) 0.039(6) Uiso 1 1 d D B .
H5_1 H 0.8387 0.1862 0.2236 0.047 Uiso 1 1 calc R . .
C6_1 C 0.9338(13) 0.2201(6) 0.3303(17) 0.064(8) Uiso 1 1 d D . .
H6A_1 H 0.9792 0.2012 0.3604 0.077 Uiso 0.50 1 calc PR A 1
H6A'_1 H 0.9632 0.2451 0.3143 0.077 Uiso 0.50 1 calc PR A 1
H6B_1 H 0.8957 0.2380 0.3851 0.077 Uiso 0.50 1 calc PR A 2
H6B'_1 H 0.9471 0.1978 0.3916 0.077 Uiso 0.50 1 calc PR A 2
O2_1 O 0.7780(9) 0.2056(4) -0.2196(12) 0.059(5) Uiso 1 1 d D . .
H2O_1 H 0.7462 0.2241 -0.2445 0.088 Uiso 1 1 calc R . .
O3_1 O 0.9556(8) 0.1721(4) -0.1680(12) 0.043(4) Uiso 1 1 d D . .
H3O_1 H 0.9295 0.1712 -0.2466 0.065 Uiso 1 1 calc R . .
O4_1 O 0.9872(8) 0.1559(3) 0.1224(11) 0.034(4) Uiso 1 1 d D . .
O5_1 O 0.8351(8) 0.2399(3) 0.1413(11) 0.036(4) Uiso 1 1 d D . .
O6A_1 O 0.8598(16) 0.2232(9) 0.436(2) 0.058(9) Uiso 0.50 1 d PD B 1
H6OA_1 H 0.8640 0.2440 0.4794 0.087 Uiso 0.50 1 calc PR B 1
O6B_1 O 1.0178(17) 0.2394(9) 0.292(3) 0.088(11) Uiso 0.50 1 d PD B 2
H6OB_1 H 1.0457 0.2452 0.3659 0.132 Uiso 0.50 1 calc PR B 2
C1_2 C 0.4443(11) 0.1876(5) 0.1553(15) 0.041(6) Uiso 1 1 d D . .
H1_2 H 0.3781 0.1905 0.1647 0.050 Uiso 1 1 calc R . .
C2_2 C 0.4703(10) 0.1835(5) -0.0029(15) 0.038(6) Uiso 1 1 d D . .
H2_2 H 0.4481 0.2064 -0.0560 0.046 Uiso 1 1 calc R . .
C3_2 C 0.5703(9) 0.1812(5) -0.0183(14) 0.029(6) Uiso 1 1 d D . .
H3_2 H 0.5921 0.1560 0.0187 0.035 Uiso 1 1 calc R . .
C4_2 C 0.6191(9) 0.2140(5) 0.0577(15) 0.035(6) Uiso 1 1 d D B .
H4_2 H 0.6113 0.2385 0.0041 0.043 Uiso 1 1 calc R . .
C5_2 C 0.5852(10) 0.2185(5) 0.2138(15) 0.042(6) Uiso 1 1 d D . .
H5_2 H 0.6037 0.1954 0.2689 0.051 Uiso 1 1 calc R . .
C6_2 C 0.6215(13) 0.2543(5) 0.2905(18) 0.053(7) Uiso 1 1 d D . .
H6_2 H 0.5864 0.2586 0.3783 0.063 Uiso 1 1 calc R . .
H6'_2 H 0.6844 0.2496 0.3186 0.063 Uiso 1 1 calc R . .
O2_2 O 0.4277(9) 0.1492(4) -0.0610(12) 0.051(4) Uiso 1 1 d D . .
H2O_2 H 0.3809 0.1554 -0.1042 0.076 Uiso 1 1 calc R . .
O3_2 O 0.5923(9) 0.1847(4) -0.1691(12) 0.060(4) Uiso 1 1 d D . .
H3O_2 H 0.6479 0.1857 -0.1788 0.090 Uiso 1 1 calc R . .
O4_2 O 0.7143(8) 0.2028(4) 0.0607(12) 0.037(4) Uiso 1 1 d D . .
O5_2 O 0.4894(8) 0.2208(4) 0.2157(12) 0.043(4) Uiso 1 1 d D . .
O6_2 O 0.6173(9) 0.2883(4) 0.2031(14) 0.066(5) Uiso 1 1 d D . .
H6O_2 H 0.5668 0.2899 0.1654 0.100 Uiso 1 1 calc R . .
C1_3 C 0.4181(11) 0.0747(4) 0.5382(16) 0.039(6) Uiso 1 1 d D . .
H1_3 H 0.3930 0.0580 0.6147 0.046 Uiso 1 1 calc R . .
C2_3 C 0.3656(11) 0.0684(4) 0.3988(14) 0.027(6) Uiso 1 1 d D . .
H2_3 H 0.3017 0.0764 0.4093 0.033 Uiso 1 1 calc R . .
C3_3 C 0.4124(11) 0.0915(4) 0.2839(13) 0.026(6) Uiso 1 1 d D . .
H3_3 H 0.4751 0.0823 0.2703 0.031 Uiso 1 1 calc R . .
C4_3 C 0.4111(11) 0.1341(4) 0.3262(13) 0.026(6) Uiso 1 1 d D . .
H4_3 H 0.3495 0.1451 0.3198 0.032 Uiso 1 1 calc R . .
C5_3 C 0.4524(12) 0.1400(4) 0.4769(14) 0.033(6) Uiso 1 1 d D . .
H5_3 H 0.5177 0.1341 0.4711 0.040 Uiso 1 1 calc R . .
C6_3 C 0.4418(12) 0.1806(5) 0.536(2) 0.045(7) Uiso 1 1 d D . .
H6_3 H 0.4662 0.1814 0.6333 0.055 Uiso 1 1 calc R . .
H6'_3 H 0.4777 0.1983 0.4765 0.055 Uiso 1 1 calc R . .
O2_3 O 0.3727(8) 0.0274(3) 0.3680(11) 0.038(4) Uiso 1 1 d D . .
H2O_3 H 0.3216 0.0183 0.3554 0.057 Uiso 1 1 calc R . .
O3_3 O 0.3612(7) 0.0878(4) 0.1517(11) 0.038(4) Uiso 1 1 d D . .
H3O_3 H 0.3801 0.1037 0.0922 0.057 Uiso 1 1 calc R . .
O4_3 O 0.4734(8) 0.1528(4) 0.2250(12) 0.040(4) Uiso 1 1 d D . .
O5_3 O 0.4126(8) 0.1143(3) 0.5811(11) 0.035(4) Uiso 1 1 d D . .
O6_3 O 0.3502(9) 0.1939(4) 0.5384(14) 0.062(5) Uiso 1 1 d D . .
H6O_3 H 0.3220 0.1821 0.6015 0.093 Uiso 1 1 calc R . .
C1_4 C 0.7281(10) 0.0035(5) 0.6829(16) 0.036(6) Uiso 1 1 d D . .
H1_4 H 0.7622 -0.0136 0.7491 0.043 Uiso 1 1 calc R . .
C2_4 C 0.6534(10) -0.0200(4) 0.6101(17) 0.037(6) Uiso 1 1 d D . .
H2_4 H 0.6147 -0.0314 0.6857 0.045 Uiso 1 1 calc R . .
C3_4 C 0.5963(10) 0.0065(4) 0.5191(17) 0.036(6) Uiso 1 1 d D . .
H3_4 H 0.6338 0.0178 0.4417 0.044 Uiso 1 1 calc R . .
C4_4 C 0.5573(9) 0.0390(4) 0.6111(15) 0.020(6) Uiso 1 1 d D . .
H4_4 H 0.5159 0.0290 0.6858 0.025 Uiso 1 1 calc R . .
C5_4 C 0.6380(10) 0.0613(4) 0.6773(17) 0.028(6) Uiso 1 1 d D . .
H5_4 H 0.6770 0.0705 0.5978 0.034 Uiso 1 1 calc R . .
C6_4 C 0.6109(12) 0.0961(5) 0.7665(19) 0.051(7) Uiso 1 1 d D . .
H6_4 H 0.6633 0.1053 0.8210 0.061 Uiso 1 1 calc R . .
H6'_4 H 0.5913 0.1170 0.7026 0.061 Uiso 1 1 calc R . .
O2_4 O 0.6931(8) -0.0507(4) 0.5292(12) 0.045(4) Uiso 1 1 d D . .
H2O_4 H 0.7424 -0.0436 0.4967 0.068 Uiso 1 1 calc R . .
O3_4 O 0.5237(8) -0.0158(3) 0.4562(11) 0.035(4) Uiso 1 1 d D . .
H3O_4 H 0.4949 -0.0021 0.3994 0.053 Uiso 1 1 calc R . .
O4_4 O 0.5114(8) 0.0644(3) 0.5115(11) 0.029(4) Uiso 1 1 d D . .
O5_4 O 0.6896(7) 0.0348(3) 0.7631(11) 0.024(3) Uiso 1 1 d D . .
O6_4 O 0.5393(9) 0.0867(4) 0.8639(13) 0.053(4) Uiso 1 1 d D . .
H6O_4 H 0.5123 0.1067 0.8873 0.080 Uiso 1 1 calc R . .
C1_5 C 1.0614(10) 0.0471(4) 0.5279(15) 0.030(6) Uiso 1 1 d D . .
H1_5 H 1.1251 0.0525 0.5533 0.036 Uiso 1 1 calc R . .
C2_5 C 1.0396(10) 0.0051(4) 0.5643(19) 0.037(6) Uiso 1 1 d D . .
H2_5 H 1.0527 0.0011 0.6674 0.045 Uiso 1 1 calc R . .
C3_5 C 0.9413(9) -0.0033(4) 0.5398(18) 0.033(6) Uiso 1 1 d D . .
H3_5 H 0.9275 -0.0018 0.4359 0.039 Uiso 1 1 calc R . .
C4_5 C 0.8806(9) 0.0248(4) 0.6228(18) 0.035(6) Uiso 1 1 d D . .
H4_5 H 0.8864 0.0207 0.7277 0.042 Uiso 1 1 calc R . .
C5_5 C 0.9077(10) 0.0662(4) 0.5814(19) 0.042(6) Uiso 1 1 d D . .
H5_5 H 0.8954 0.0711 0.4785 0.050 Uiso 1 1 calc R . .
C6_5 C 0.8618(13) 0.0968(5) 0.676(2) 0.056(7) Uiso 1 1 d D . .
H6_5 H 0.7964 0.0926 0.6764 0.067 Uiso 1 1 calc R . .
H6'_5 H 0.8841 0.0949 0.7744 0.067 Uiso 1 1 calc R . .
O2_5 O 1.0983(8) -0.0196(4) 0.4829(12) 0.048(4) Uiso 1 1 d D . .
H2O_5 H 1.1372 -0.0289 0.5366 0.071 Uiso 1 1 calc R . .
O3_5 O 0.9221(8) -0.0420(3) 0.5933(12) 0.042(4) Uiso 1 1 d D . .
H3O_5 H 0.9324 -0.0580 0.5293 0.064 Uiso 1 1 calc R . .
O4_5 O 0.7883(8) 0.0182(4) 0.5760(12) 0.037(4) Uiso 1 1 d D . .
O5_5 O 1.0029(8) 0.0713(3) 0.6129(12) 0.043(4) Uiso 1 1 d D . .
O6_5 O 0.8817(9) 0.1345(4) 0.6185(14) 0.065(5) Uiso 1 1 d D . .
H6O_5 H 0.8370 0.1428 0.5750 0.098 Uiso 1 1 calc R . .
C1_6 C 1.0823(12) 0.1551(5) 0.1375(15) 0.038(6) Uiso 1 1 d D . .
H1_6 H 1.1089 0.1770 0.0837 0.046 Uiso 1 1 calc R . .
C2_6 C 1.1159(12) 0.1173(4) 0.0737(13) 0.035(6) Uiso 1 1 d D . .
H2_6 H 1.1825 0.1170 0.0833 0.042 Uiso 1 1 calc R . .
C3_6 C 1.0797(12) 0.0834(4) 0.1553(13) 0.028(6) Uiso 1 1 d D . .
H3_6 H 1.0136 0.0819 0.1408 0.034 Uiso 1 1 calc R . .
C4_6 C 1.0992(12) 0.0863(4) 0.3151(13) 0.027(6) Uiso 1 1 d D . .
H4_6 H 1.1644 0.0818 0.3318 0.032 Uiso 1 1 calc R . .
C5_6 C 1.0733(13) 0.1266(4) 0.3740(14) 0.036(6) Uiso 1 1 d D . .
H5_6 H 1.0067 0.1290 0.3769 0.043 Uiso 1 1 calc R . .
C6_6 C 1.1129(12) 0.1375(6) 0.5213(16) 0.048(7) Uiso 1 1 d D . .
H6_6 H 1.0992 0.1646 0.5425 0.072 Uiso 1 1 calc R . .
H6'_6 H 1.0853 0.1215 0.5962 0.072 Uiso 1 1 calc R . .
O2_6 O 1.0950(9) 0.1147(4) -0.0770(11) 0.056(4) Uiso 1 1 d D . .
H2O_6 H 1.0554 0.1307 -0.0974 0.084 Uiso 1 1 calc R . .
O3_6 O 1.1207(8) 0.0477(4) 0.1038(12) 0.048(4) Uiso 1 1 d D . .
H3O_6 H 1.0850 0.0365 0.0494 0.072 Uiso 1 1 calc R . .
O4_6 O 1.0477(8) 0.0552(3) 0.3803(11) 0.035(4) Uiso 1 1 d D . .
O5_6 O 1.1110(8) 0.1569(3) 0.2829(11) 0.042(4) Uiso 1 1 d D . .
O6_6 O 1.2108(9) 0.1317(4) 0.5215(13) 0.053(4) Uiso 1 1 d D . .
H6O_6 H 1.2248 0.1167 0.5873 0.080 Uiso 1 1 calc R . .
OW1_7 O 0.2263(10) 0.0809(4) 0.7603(14) 0.050(4) Uiso 1 1 d D . .
HW1_7 H 0.230(12) 0.058(2) 0.801(14) 0.074 Uiso 1 1 d D . .
HW1'_7 H 0.211(12) 0.077(4) 0.670(6) 0.074 Uiso 1 1 d D . .
OW2_7 O 0.2835(9) 0.0020(4) 0.7716(14) 0.044(4) Uiso 1 1 d D . .
HW2_7 H 0.300(10) -0.001(5) 0.862(5) 0.066 Uiso 1 1 d D . .
HW2'_7 H 0.322(9) -0.011(5) 0.717(11) 0.066 Uiso 1 1 d D . .
OW3_7 O 0.2313(12) 0.2220(6) 0.3298(16) 0.079(5) Uiso 1 1 d D . .
HW3_7 H 0.268(12) 0.211(6) 0.394(16) 0.118 Uiso 1 1 d D . .
HW3'_7 H 0.201(13) 0.240(5) 0.377(18) 0.118 Uiso 1 1 d D . .
OW4_7 O 0.2676(12) 0.1647(7) 0.823(2) 0.096(6) Uiso 1 1 d D . .
HW4_7 H 0.235(14) 0.181(5) 0.88(2) 0.144 Uiso 1 1 d D . .
HW4'_7 H 0.237(15) 0.143(3) 0.83(3) 0.144 Uiso 1 1 d D . .
OWA_7 O 0.7236(15) 0.1570(7) 0.477(2) 0.127(7) Uiso 1 1 d D . .
HWA_7 H 0.687(16) 0.158(8) 0.552(19) 0.190 Uiso 1 1 d D . .
HWA'_7 H 0.71(2) 0.135(4) 0.43(3) 0.190 Uiso 1 1 d D . .
OWB_7 O 0.6899(16) 0.0975(7) 0.262(3) 0.171(9) Uiso 1 1 d . . .
OWC_7 O 0.839(3) 0.1113(15) 0.213(5) 0.122(18) Uiso 0.40 1 d P . .
OWD_7 O 0.645(3) 0.2146(15) 0.561(5) 0.118(17) Uiso 0.40 1 d P . .

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 O4_2 1.405(15) . ?
C1_1 O5_1 1.411(11) . ?
C1_1 C2_1 1.507(12) . ?
C1_1 H1_1 0.9800 . ?
C2_1 O2_1 1.420(11) . ?
C2_1 C3_1 1.509(9) . ?
C2_1 H2_1 0.9800 . ?
C3_1 O3_1 1.430(11) . ?
C3_1 C4_1 1.500(12) . ?
C3_1 H3_1 0.9800 . ?
C4_1 O4_1 1.426(11) . ?
C4_1 C5_1 1.531(12) . ?
C4_1 H4_1 0.9800 . ?
C5_1 O5_1 1.432(11) . ?
C5_1 C6_1 1.515(12) . ?
C5_1 H5_1 0.9800 . ?
C6_1 O6B_1 1.441(10) . ?
C6_1 O6A_1 1.460(17) . ?
C6_1 H6A_1 0.9700 . ?
C6_1 H6A'_1 0.9700 . ?
C6_1 H6B_1 0.9700 . ?
C6_1 H6B'_1 0.9700 . ?
O2_1 H2O_1 0.8200 . ?
O3_1 H3O_1 0.8200 . ?
O4_1 C1_6 1.401(14) . ?
O6A_1 H6OA_1 0.8200 . ?
O6B_1 H6OB_1 0.8200 . ?
C1_2 O4_3 1.419(15) . ?
C1_2 O5_2 1.427(13) . ?
C1_2 C2_2 1.514(14) . ?
C1_2 H1_2 0.9800 . ?
C2_2 O2_2 1.435(13) . ?
C2_2 C3_2 1.474(14) . ?
C2_2 H2_2 0.9800 . ?
C3_2 O3_2 1.432(13) . ?
C3_2 C4_2 1.505(14) . ?
C3_2 H3_2 0.9800 . ?
C4_2 O4_2 1.448(13) . ?
C4_2 C5_2 1.530(14) . ?
C4_2 H4_2 0.9800 . ?
C5_2 O5_2 1.406(13) . ?
C5_2 C6_2 1.511(14) . ?
C5_2 H5_2 0.9800 . ?
C6_2 O6_2 1.420(15) . ?
C6_2 H6_2 0.9700 . ?
C6_2 H6'_2 0.9700 . ?
O2_2 H2O_2 0.8200 . ?
O3_2 H3O_2 0.8200 . ?
O6_2 H6O_2 0.8200 . ?
C1_3 O5_3 1.413(13) . ?
C1_3 O4_4 1.434(14) . ?
C1_3 C2_3 1.513(14) . ?
C1_3 H1_3 0.9800 . ?
C2_3 O2_3 1.436(13) . ?
C2_3 C3_3 1.488(14) . ?
C2_3 H2_3 0.9800 . ?
C3_3 O3_3 1.437(12) . ?
C3_3 C4_3 1.510(14) . ?
C3_3 H3_3 0.9800 . ?
C4_3 O4_3 1.455(13) . ?
C4_3 C5_3 1.529(14) . ?
C4_3 H4_3 0.9800 . ?
C5_3 O5_3 1.428(13) . ?
C5_3 C6_3 1.500(14) . ?
C5_3 H5_3 0.9800 . ?
C6_3 O6_3 1.418(14) . ?
C6_3 H6_3 0.9700 . ?
C6_3 H6'_3 0.9700 . ?
O2_3 H2O_3 0.8200 . ?
O3_3 H3O_3 0.8200 . ?
O6_3 H6O_3 0.8200 . ?
C1_4 O4_5 1.416(14) . ?
C1_4 O5_4 1.422(13) . ?
C1_4 C2_4 1.514(15) . ?
C1_4 H1_4 0.9800 . ?
C2_4 O2_4 1.415(13) . ?
C2_4 C3_4 1.494(14) . ?
C2_4 H2_4 0.9800 . ?
C3_4 O3_4 1.433(13) . ?
C3_4 C4_4 1.511(14) . ?
C3_4 H3_4 0.9800 . ?
C4_4 O4_4 1.432(12) . ?
C4_4 C5_4 1.536(14) . ?
C4_4 H4_4 0.9800 . ?
C5_4 O5_4 1.422(12) . ?
C5_4 C6_4 1.500(14) . ?
C5_4 H5_4 0.9800 . ?
C6_4 O6_4 1.419(14) . ?
C6_4 H6_4 0.9700 . ?
C6_4 H6'_4 0.9700 . ?
O2_4 H2O_4 0.8200 . ?
O3_4 H3O_4 0.8200 . ?
O6_4 H6O_4 0.8200 . ?
C1_5 O4_6 1.404(14) . ?
C1_5 O5_5 1.428(13) . ?
C1_5 C2_5 1.510(14) . ?
C1_5 H1_5 0.9800 . ?
C2_5 O2_5 1.422(13) . ?
C2_5 C3_5 1.486(14) . ?
C2_5 H2_5 0.9800 . ?
C3_5 O3_5 1.443(13) . ?
C3_5 C4_5 1.517(14) . ?
C3_5 H3_5 0.9800 . ?
C4_5 O4_5 1.438(13) . ?
C4_5 C5_5 1.522(14) . ?
C4_5 H4_5 0.9800 . ?
C5_5 O5_5 1.436(13) . ?
C5_5 C6_5 1.518(14) . ?
C5_5 H5_5 0.9800 . ?
C6_5 O6_5 1.424(15) . ?
C6_5 H6_5 0.9700 . ?
C6_5 H6'_5 0.9700 . ?
O2_5 H2O_5 0.8200 . ?
O3_5 H3O_5 0.8200 . ?
O6_5 H6O_5 0.8200 . ?
C1_6 O5_6 1.406(13) . ?
C1_6 C2_6 1.505(14) . ?
C1_6 H1_6 0.9800 . ?
C2_6 O2_6 1.426(12) . ?
C2_6 C3_6 1.483(14) . ?
C2_6 H2_6 0.9800 . ?
C3_6 O3_6 1.441(13) . ?
C3_6 C4_6 1.504(14) . ?
C3_6 H3_6 0.9800 . ?
C4_6 O4_6 1.439(13) . ?
C4_6 C5_6 1.529(14) . ?
C4_6 H4_6 0.9800 . ?
C5_6 O5_6 1.445(13) . ?
C5_6 C6_6 1.523(14) . ?
C5_6 H5_6 0.9800 . ?
C6_6 O6_6 1.449(15) . ?
C6_6 H6_6 0.9700 . ?
C6_6 H6'_6 0.9700 . ?
O2_6 H2O_6 0.8200 . ?
O3_6 H3O_6 0.8200 . ?
O6_6 H6O_6 0.8200 . ?
OW1_7 HW1_7 0.88(2) . ?
OW1_7 HW1'_7 0.88(2) . ?
OW2_7 HW2_7 0.87(2) . ?
OW2_7 HW2'_7 0.88(2) . ?
OW3_7 HW3_7 0.88(2) . ?
OW3_7 HW3'_7 0.88(2) . ?
OW4_7 HW4_7 0.89(2) . ?
OW4_7 HW4'_7 0.88(2) . ?
OWA_7 HWA_7 0.88(2) . ?
OWA_7 HWA'_7 0.88(2) . ?

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
O4_2 C1_1 O5_1 109.6(12) . . ?
O4_2 C1_1 C2_1 110.9(14) . . ?
O5_1 C1_1 C2_1 110.2(11) . . ?
O4_2 C1_1 H1_1 108.7 . . ?
O5_1 C1_1 H1_1 108.7 . . ?
C2_1 C1_1 H1_1 108.7 . . ?
O2_1 C2_1 C1_1 109.2(11) . . ?
O2_1 C2_1 C3_1 108.4(12) . . ?
C1_1 C2_1 C3_1 109.2(11) . . ?
O2_1 C2_1 H2_1 110.0 . . ?
C1_1 C2_1 H2_1 110.0 . . ?
C3_1 C2_1 H2_1 110.0 . . ?
O3_1 C3_1 C4_1 106.9(11) . . ?
O3_1 C3_1 C2_1 109.9(11) . . ?
C4_1 C3_1 C2_1 110.8(11) . . ?
O3_1 C3_1 H3_1 109.8 . . ?
C4_1 C3_1 H3_1 109.8 . . ?
C2_1 C3_1 H3_1 109.8 . . ?
O4_1 C4_1 C3_1 106.9(11) . . ?
O4_1 C4_1 C5_1 109.5(11) . . ?
C3_1 C4_1 C5_1 110.3(11) . . ?
O4_1 C4_1 H4_1 110.0 . . ?
C3_1 C4_1 H4_1 110.0 . . ?
C5_1 C4_1 H4_1 110.0 . . ?
O5_1 C5_1 C6_1 106.7(13) . . ?
O5_1 C5_1 C4_1 107.7(11) . . ?
C6_1 C5_1 C4_1 113.1(12) . . ?
O5_1 C5_1 H5_1 109.7 . . ?
C6_1 C5_1 H5_1 109.7 . . ?
C4_1 C5_1 H5_1 109.7 . . ?
O6B_1 C6_1 O6A_1 140(2) . . ?
O6B_1 C6_1 C5_1 111.3(18) . . ?
O6A_1 C6_1 C5_1 101.2(15) . . ?
O6B_1 C6_1 H6A_1 77.9 . . ?
O6A_1 C6_1 H6A_1 111.5 . . ?
C5_1 C6_1 H6A_1 111.5 . . ?
O6B_1 C6_1 H6A'_1 34.9 . . ?
O6A_1 C6_1 H6A'_1 111.5 . . ?
C5_1 C6_1 H6A'_1 111.5 . . ?
H6A_1 C6_1 H6A'_1 109.3 . . ?
O6B_1 C6_1 H6B_1 109.4 . . ?
O6A_1 C6_1 H6B_1 34.9 . . ?
C5_1 C6_1 H6B_1 109.4 . . ?
H6A_1 C6_1 H6B_1 131.9 . . ?
H6A'_1 C6_1 H6B_1 77.1 . . ?
O6B_1 C6_1 H6B'_1 109.4 . . ?
O6A_1 C6_1 H6B'_1 79.6 . . ?
C5_1 C6_1 H6B'_1 109.4 . . ?
H6A_1 C6_1 H6B'_1 33.7 . . ?
H6A'_1 C6_1 H6B'_1 134.0 . . ?
H6B_1 C6_1 H6B'_1 108.0 . . ?
C2_1 O2_1 H2O_1 109.5 . . ?
C3_1 O3_1 H3O_1 109.5 . . ?
C1_6 O4_1 C4_1 118.2(12) . . ?
C1_1 O5_1 C5_1 113.3(12) . . ?
C6_1 O6A_1 H6OA_1 109.5 . . ?
C6_1 O6B_1 H6OB_1 109.5 . . ?
O4_3 C1_2 O5_2 110.7(13) . . ?
O4_3 C1_2 C2_2 106.4(13) . . ?
O5_2 C1_2 C2_2 109.4(11) . . ?
O4_3 C1_2 H1_2 110.1 . . ?
O5_2 C1_2 H1_2 110.1 . . ?
C2_2 C1_2 H1_2 110.1 . . ?
O2_2 C2_2 C3_2 110.6(12) . . ?
O2_2 C2_2 C1_2 109.0(11) . . ?
C3_2 C2_2 C1_2 110.4(12) . . ?
O2_2 C2_2 H2_2 108.9 . . ?
C3_2 C2_2 H2_2 108.9 . . ?
C1_2 C2_2 H2_2 108.9 . . ?
O3_2 C3_2 C2_2 108.3(12) . . ?
O3_2 C3_2 C4_2 106.3(12) . . ?
C2_2 C3_2 C4_2 112.8(12) . . ?
O3_2 C3_2 H3_2 109.8 . . ?
C2_2 C3_2 H3_2 109.8 . . ?
C4_2 C3_2 H3_2 109.8 . . ?
O4_2 C4_2 C3_2 105.7(12) . . ?
O4_2 C4_2 C5_2 108.8(11) . . ?
C3_2 C4_2 C5_2 111.1(12) . . ?
O4_2 C4_2 H4_2 110.4 . . ?
C3_2 C4_2 H4_2 110.4 . . ?
C5_2 C4_2 H4_2 110.4 . . ?
O5_2 C5_2 C6_2 107.6(13) . . ?
O5_2 C5_2 C4_2 110.0(12) . . ?
C6_2 C5_2 C4_2 114.1(13) . . ?
O5_2 C5_2 H5_2 108.4 . . ?
C6_2 C5_2 H5_2 108.4 . . ?
C4_2 C5_2 H5_2 108.4 . . ?
O6_2 C6_2 C5_2 112.6(14) . . ?
O6_2 C6_2 H6_2 109.1 . . ?
C5_2 C6_2 H6_2 109.1 . . ?
O6_2 C6_2 H6'_2 109.1 . . ?
C5_2 C6_2 H6'_2 109.1 . . ?
H6_2 C6_2 H6'_2 107.8 . . ?
C2_2 O2_2 H2O_2 109.5 . . ?
C3_2 O3_2 H3O_2 109.5 . . ?
C1_1 O4_2 C4_2 117.6(13) . . ?
C5_2 O5_2 C1_2 114.4(12) . . ?
C6_2 O6_2 H6O_2 109.5 . . ?
O5_3 C1_3 O4_4 109.9(12) . . ?
O5_3 C1_3 C2_3 110.2(12) . . ?
O4_4 C1_3 C2_3 107.7(12) . . ?
O5_3 C1_3 H1_3 109.7 . . ?
O4_4 C1_3 H1_3 109.7 . . ?
C2_3 C1_3 H1_3 109.7 . . ?
O2_3 C2_3 C3_3 110.1(12) . . ?
O2_3 C2_3 C1_3 105.7(11) . . ?
C3_3 C2_3 C1_3 107.1(11) . . ?
O2_3 C2_3 H2_3 111.2 . . ?
C3_3 C2_3 H2_3 111.2 . . ?
C1_3 C2_3 H2_3 111.2 . . ?
O3_3 C3_3 C2_3 108.5(11) . . ?
O3_3 C3_3 C4_3 107.2(11) . . ?
C2_3 C3_3 C4_3 108.8(11) . . ?
O3_3 C3_3 H3_3 110.7 . . ?
C2_3 C3_3 H3_3 110.7 . . ?
C4_3 C3_3 H3_3 110.7 . . ?
O4_3 C4_3 C3_3 104.6(11) . . ?
O4_3 C4_3 C5_3 106.0(11) . . ?
C3_3 C4_3 C5_3 110.9(11) . . ?
O4_3 C4_3 H4_3 111.6 . . ?
C3_3 C4_3 H4_3 111.6 . . ?
C5_3 C4_3 H4_3 111.6 . . ?
O5_3 C5_3 C6_3 106.7(12) . . ?
O5_3 C5_3 C4_3 111.6(11) . . ?
C6_3 C5_3 C4_3 114.1(13) . . ?
O5_3 C5_3 H5_3 108.1 . . ?
C6_3 C5_3 H5_3 108.1 . . ?
C4_3 C5_3 H5_3 108.1 . . ?
O6_3 C6_3 C5_3 113.7(14) . . ?
O6_3 C6_3 H6_3 108.8 . . ?
C5_3 C6_3 H6_3 108.8 . . ?
O6_3 C6_3 H6'_3 108.8 . . ?
C5_3 C6_3 H6'_3 108.8 . . ?
H6_3 C6_3 H6'_3 107.7 . . ?
C2_3 O2_3 H2O_3 109.5 . . ?
C3_3 O3_3 H3O_3 109.5 . . ?
C1_2 O4_3 C4_3 118.2(12) . . ?
C1_3 O5_3 C5_3 112.3(11) . . ?
C6_3 O6_3 H6O_3 109.5 . . ?
O4_5 C1_4 O5_4 109.8(13) . . ?
O4_5 C1_4 C2_4 109.4(12) . . ?
O5_4 C1_4 C2_4 110.2(11) . . ?
O4_5 C1_4 H1_4 109.2 . . ?
O5_4 C1_4 H1_4 109.2 . . ?
C2_4 C1_4 H1_4 109.2 . . ?
O2_4 C2_4 C3_4 112.8(11) . . ?
O2_4 C2_4 C1_4 109.3(12) . . ?
C3_4 C2_4 C1_4 109.3(13) . . ?
O2_4 C2_4 H2_4 108.4 . . ?
C3_4 C2_4 H2_4 108.4 . . ?
C1_4 C2_4 H2_4 108.4 . . ?
O3_4 C3_4 C2_4 108.6(12) . . ?
O3_4 C3_4 C4_4 109.8(12) . . ?
C2_4 C3_4 C4_4 110.2(11) . . ?
O3_4 C3_4 H3_4 109.4 . . ?
C2_4 C3_4 H3_4 109.4 . . ?
C4_4 C3_4 H3_4 109.4 . . ?
O4_4 C4_4 C3_4 105.4(10) . . ?
O4_4 C4_4 C5_4 108.3(11) . . ?
C3_4 C4_4 C5_4 107.3(11) . . ?
O4_4 C4_4 H4_4 111.8 . . ?
C3_4 C4_4 H4_4 111.8 . . ?
C5_4 C4_4 H4_4 111.8 . . ?
O5_4 C5_4 C6_4 110.0(12) . . ?
O5_4 C5_4 C4_4 108.2(11) . . ?
C6_4 C5_4 C4_4 114.1(12) . . ?
O5_4 C5_4 H5_4 108.1 . . ?
C6_4 C5_4 H5_4 108.1 . . ?
C4_4 C5_4 H5_4 108.1 . . ?
O6_4 C6_4 C5_4 111.2(14) . . ?
O6_4 C6_4 H6_4 109.4 . . ?
C5_4 C6_4 H6_4 109.4 . . ?
O6_4 C6_4 H6'_4 109.4 . . ?
C5_4 C6_4 H6'_4 109.4 . . ?
H6_4 C6_4 H6'_4 108.0 . . ?
C2_4 O2_4 H2O_4 109.5 . . ?
C3_4 O3_4 H3O_4 109.5 . . ?
C4_4 O4_4 C1_3 119.2(11) . . ?
C1_4 O5_4 C5_4 113.8(11) . . ?
C6_4 O6_4 H6O_4 109.5 . . ?
O4_6 C1_5 O5_5 109.3(12) . . ?
O4_6 C1_5 C2_5 111.9(13) . . ?
O5_5 C1_5 C2_5 107.8(11) . . ?
O4_6 C1_5 H1_5 109.3 . . ?
O5_5 C1_5 H1_5 109.3 . . ?
C2_5 C1_5 H1_5 109.3 . . ?
O2_5 C2_5 C3_5 113.0(12) . . ?
O2_5 C2_5 C1_5 108.8(12) . . ?
C3_5 C2_5 C1_5 110.9(12) . . ?
O2_5 C2_5 H2_5 108.0 . . ?
C3_5 C2_5 H2_5 108.0 . . ?
C1_5 C2_5 H2_5 108.0 . . ?
O3_5 C3_5 C2_5 108.4(11) . . ?
O3_5 C3_5 C4_5 107.2(12) . . ?
C2_5 C3_5 C4_5 111.7(12) . . ?
O3_5 C3_5 H3_5 109.8 . . ?
C2_5 C3_5 H3_5 109.8 . . ?
C4_5 C3_5 H3_5 109.8 . . ?
O4_5 C4_5 C3_5 107.6(11) . . ?
O4_5 C4_5 C5_5 108.4(11) . . ?
C3_5 C4_5 C5_5 108.1(12) . . ?
O4_5 C4_5 H4_5 110.9 . . ?
C3_5 C4_5 H4_5 110.9 . . ?
C5_5 C4_5 H4_5 110.9 . . ?
O5_5 C5_5 C6_5 103.3(13) . . ?
O5_5 C5_5 C4_5 108.5(12) . . ?
C6_5 C5_5 C4_5 112.6(13) . . ?
O5_5 C5_5 H5_5 110.7 . . ?
C6_5 C5_5 H5_5 110.7 . . ?
C4_5 C5_5 H5_5 110.7 . . ?
O6_5 C6_5 C5_5 108.9(14) . . ?
O6_5 C6_5 H6_5 109.9 . . ?
C5_5 C6_5 H6_5 109.9 . . ?
O6_5 C6_5 H6'_5 109.9 . . ?
C5_5 C6_5 H6'_5 109.9 . . ?
H6_5 C6_5 H6'_5 108.3 . . ?
C2_5 O2_5 H2O_5 109.5 . . ?
C3_5 O3_5 H3O_5 109.5 . . ?
C1_4 O4_5 C4_5 115.7(11) . . ?
C1_5 O5_5 C5_5 113.6(11) . . ?
C6_5 O6_5 H6O_5 109.5 . . ?
O4_1 C1_6 O5_6 113.0(13) . . ?
O4_1 C1_6 C2_6 107.7(13) . . ?
O5_6 C1_6 C2_6 108.1(11) . . ?
O4_1 C1_6 H1_6 109.3 . . ?
O5_6 C1_6 H1_6 109.3 . . ?
C2_6 C1_6 H1_6 109.3 . . ?
O2_6 C2_6 C3_6 111.5(12) . . ?
O2_6 C2_6 C1_6 111.4(12) . . ?
C3_6 C2_6 C1_6 111.1(13) . . ?
O2_6 C2_6 H2_6 107.5 . . ?
C3_6 C2_6 H2_6 107.5 . . ?
C1_6 C2_6 H2_6 107.5 . . ?
O3_6 C3_6 C2_6 110.4(12) . . ?
O3_6 C3_6 C4_6 107.5(12) . . ?
C2_6 C3_6 C4_6 112.0(11) . . ?
O3_6 C3_6 H3_6 108.9 . . ?
C2_6 C3_6 H3_6 108.9 . . ?
C4_6 C3_6 H3_6 108.9 . . ?
O4_6 C4_6 C3_6 105.0(11) . . ?
O4_6 C4_6 C5_6 112.9(12) . . ?
C3_6 C4_6 C5_6 111.2(11) . . ?
O4_6 C4_6 H4_6 109.2 . . ?
C3_6 C4_6 H4_6 109.2 . . ?
C5_6 C4_6 H4_6 109.2 . . ?
O5_6 C5_6 C6_6 101.3(11) . . ?
O5_6 C5_6 C4_6 110.2(12) . . ?
C6_6 C5_6 C4_6 116.3(13) . . ?
O5_6 C5_6 H5_6 109.5 . . ?
C6_6 C5_6 H5_6 109.5 . . ?
C4_6 C5_6 H5_6 109.5 . . ?
O6_6 C6_6 C5_6 110.2(14) . . ?
O6_6 C6_6 H6_6 109.6 . . ?
C5_6 C6_6 H6_6 109.6 . . ?
O6_6 C6_6 H6'_6 109.6 . . ?
C5_6 C6_6 H6'_6 109.6 . . ?
H6_6 C6_6 H6'_6 108.1 . . ?
C2_6 O2_6 H2O_6 109.5 . . ?
C3_6 O3_6 H3O_6 109.5 . . ?
C1_5 O4_6 C4_6 118.4(11) . . ?
C1_6 O5_6 C5_6 114.2(12) . . ?
C6_6 O6_6 H6O_6 109.5 . . ?
HW1_7 OW1_7 HW1'_7 106(5) . . ?
HW2_7 OW2_7 HW2'_7 108(5) . . ?
HW3_7 OW3_7 HW3'_7 106(5) . . ?
HW4_7 OW4_7 HW4'_7 103(5) . . ?
HWA_7 OWA_7 HWA'_7 107(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4_2 C1_1 C2_1 O2_1 53.6(16) . . . . ?
O5_1 C1_1 C2_1 O2_1 175.2(13) . . . . ?
O4_2 C1_1 C2_1 C3_1 -64.6(16) . . . . ?
O5_1 C1_1 C2_1 C3_1 56.9(17) . . . . ?
O2_1 C2_1 C3_1 O3_1 69.5(16) . . . . ?
C1_1 C2_1 C3_1 O3_1 -171.7(13) . . . . ?
O2_1 C2_1 C3_1 C4_1 -172.7(12) . . . . ?
C1_1 C2_1 C3_1 C4_1 -53.9(17) . . . . ?
O3_1 C3_1 C4_1 O4_1 -66.6(15) . . . . ?
C2_1 C3_1 C4_1 O4_1 173.7(13) . . . . ?
O3_1 C3_1 C4_1 C5_1 174.4(13) . . . . ?
C2_1 C3_1 C4_1 C5_1 54.7(17) . . . . ?
O4_1 C4_1 C5_1 O5_1 -174.1(12) . . . . ?
C3_1 C4_1 C5_1 O5_1 -56.7(17) . . . . ?
O4_1 C4_1 C5_1 C6_1 68.2(18) . . . . ?
C3_1 C4_1 C5_1 C6_1 -174.4(14) . . . . ?
O5_1 C5_1 C6_1 O6B_1 -81(2) . . . . ?
C4_1 C5_1 C6_1 O6B_1 37(2) . . . . ?
O5_1 C5_1 C6_1 O6A_1 75.4(18) . . . . ?
C4_1 C5_1 C6_1 O6A_1 -166.3(17) . . . . ?
C3_1 C4_1 O4_1 C1_6 123.5(13) . . . . ?
C5_1 C4_1 O4_1 C1_6 -117.0(14) . . . . ?
O4_2 C1_1 O5_1 C5_1 58.8(16) . . . . ?
C2_1 C1_1 O5_1 C5_1 -63.5(16) . . . . ?
C6_1 C5_1 O5_1 C1_1 -176.0(12) . . . . ?
C4_1 C5_1 O5_1 C1_1 62.2(16) . . . . ?
O4_3 C1_2 C2_2 O2_2 58.0(17) . . . . ?
O5_2 C1_2 C2_2 O2_2 177.6(13) . . . . ?
O4_3 C1_2 C2_2 C3_2 -63.7(16) . . . . ?
O5_2 C1_2 C2_2 C3_2 55.9(18) . . . . ?
O2_2 C2_2 C3_2 O3_2 69.9(17) . . . . ?
C1_2 C2_2 C3_2 O3_2 -169.3(13) . . . . ?
O2_2 C2_2 C3_2 C4_2 -172.7(13) . . . . ?
C1_2 C2_2 C3_2 C4_2 -51.9(18) . . . . ?
O3_2 C3_2 C4_2 O4_2 -74.2(16) . . . . ?
C2_2 C3_2 C4_2 O4_2 167.3(13) . . . . ?
O3_2 C3_2 C4_2 C5_2 168.0(13) . . . . ?
C2_2 C3_2 C4_2 C5_2 49.5(19) . . . . ?
O4_2 C4_2 C5_2 O5_2 -167.0(12) . . . . ?
C3_2 C4_2 C5_2 O5_2 -51.1(18) . . . . ?
O4_2 C4_2 C5_2 C6_2 72.1(18) . . . . ?
C3_2 C4_2 C5_2 C6_2 -172.0(15) . . . . ?
O5_2 C5_2 C6_2 O6_2 -77.1(17) . . . . ?
C4_2 C5_2 C6_2 O6_2 45(2) . . . . ?
O5_1 C1_1 O4_2 C4_2 116.0(13) . . . . ?
C2_1 C1_1 O4_2 C4_2 -122.1(13) . . . . ?
C3_2 C4_2 O4_2 C1_1 133.8(12) . . . . ?
C5_2 C4_2 O4_2 C1_1 -106.9(15) . . . . ?
C6_2 C5_2 O5_2 C1_2 -176.0(13) . . . . ?
C4_2 C5_2 O5_2 C1_2 59.2(17) . . . . ?
O4_3 C1_2 O5_2 C5_2 55.2(15) . . . . ?
C2_2 C1_2 O5_2 C5_2 -61.8(18) . . . . ?
O5_3 C1_3 C2_3 O2_3 -177.9(12) . . . . ?
O4_4 C1_3 C2_3 O2_3 62.2(14) . . . . ?
O5_3 C1_3 C2_3 C3_3 64.7(16) . . . . ?
O4_4 C1_3 C2_3 C3_3 -55.2(16) . . . . ?
O2_3 C2_3 C3_3 O3_3 68.7(16) . . . . ?
C1_3 C2_3 C3_3 O3_3 -176.9(12) . . . . ?
O2_3 C2_3 C3_3 C4_3 -174.9(12) . . . . ?
C1_3 C2_3 C3_3 C4_3 -60.5(16) . . . . ?
O3_3 C3_3 C4_3 O4_3 -74.1(14) . . . . ?
C2_3 C3_3 C4_3 O4_3 168.7(12) . . . . ?
O3_3 C3_3 C4_3 C5_3 172.0(12) . . . . ?
C2_3 C3_3 C4_3 C5_3 54.8(16) . . . . ?
O4_3 C4_3 C5_3 O5_3 -163.9(13) . . . . ?
C3_3 C4_3 C5_3 O5_3 -50.8(18) . . . . ?
O4_3 C4_3 C5_3 C6_3 75.0(17) . . . . ?
C3_3 C4_3 C5_3 C6_3 -171.9(13) . . . . ?
O5_3 C5_3 C6_3 O6_3 -68.8(18) . . . . ?
C4_3 C5_3 C6_3 O6_3 55(2) . . . . ?
O5_2 C1_2 O4_3 C4_3 105.9(13) . . . . ?
C2_2 C1_2 O4_3 C4_3 -135.3(11) . . . . ?
C3_3 C4_3 O4_3 C1_2 132.7(13) . . . . ?
C5_3 C4_3 O4_3 C1_2 -110.0(14) . . . . ?
O4_4 C1_3 O5_3 C5_3 56.4(15) . . . . ?
C2_3 C1_3 O5_3 C5_3 -62.1(16) . . . . ?
C6_3 C5_3 O5_3 C1_3 180.0(12) . . . . ?
C4_3 C5_3 O5_3 C1_3 54.6(17) . . . . ?
O4_5 C1_4 C2_4 O2_4 58.3(17) . . . . ?
O5_4 C1_4 C2_4 O2_4 179.1(12) . . . . ?
O4_5 C1_4 C2_4 C3_4 -65.5(16) . . . . ?
O5_4 C1_4 C2_4 C3_4 55.3(17) . . . . ?
O2_4 C2_4 C3_4 O3_4 60.6(18) . . . . ?
C1_4 C2_4 C3_4 O3_4 -177.5(12) . . . . ?
O2_4 C2_4 C3_4 C4_4 -179.0(13) . . . . ?
C1_4 C2_4 C3_4 C4_4 -57.2(17) . . . . ?
O3_4 C3_4 C4_4 O4_4 -65.7(15) . . . . ?
C2_4 C3_4 C4_4 O4_4 174.7(13) . . . . ?
O3_4 C3_4 C4_4 C5_4 179.0(12) . . . . ?
C2_4 C3_4 C4_4 C5_4 59.5(17) . . . . ?
O4_4 C4_4 C5_4 O5_4 -173.4(11) . . . . ?
C3_4 C4_4 C5_4 O5_4 -60.1(15) . . . . ?
O4_4 C4_4 C5_4 C6_4 63.7(17) . . . . ?
C3_4 C4_4 C5_4 C6_4 177.0(13) . . . . ?
O5_4 C5_4 C6_4 O6_4 -74.9(17) . . . . ?
C4_4 C5_4 C6_4 O6_4 47.0(19) . . . . ?
C3_4 C4_4 O4_4 C1_3 127.2(13) . . . . ?
C5_4 C4_4 O4_4 C1_3 -118.1(14) . . . . ?
O5_3 C1_3 O4_4 C4_4 108.8(13) . . . . ?
C2_3 C1_3 O4_4 C4_4 -131.2(12) . . . . ?
O4_5 C1_4 O5_4 C5_4 60.7(15) . . . . ?
C2_4 C1_4 O5_4 C5_4 -59.8(16) . . . . ?
C6_4 C5_4 O5_4 C1_4 -172.4(13) . . . . ?
C4_4 C5_4 O5_4 C1_4 62.3(16) . . . . ?
O4_6 C1_5 C2_5 O2_5 60.9(16) . . . . ?
O5_5 C1_5 C2_5 O2_5 -178.9(12) . . . . ?
O4_6 C1_5 C2_5 C3_5 -64.0(16) . . . . ?
O5_5 C1_5 C2_5 C3_5 56.2(17) . . . . ?
O2_5 C2_5 C3_5 O3_5 64.7(17) . . . . ?
C1_5 C2_5 C3_5 O3_5 -172.8(12) . . . . ?
O2_5 C2_5 C3_5 C4_5 -177.5(13) . . . . ?
C1_5 C2_5 C3_5 C4_5 -55.0(18) . . . . ?
O3_5 C3_5 C4_5 O4_5 -69.8(14) . . . . ?
C2_5 C3_5 C4_5 O4_5 171.6(13) . . . . ?
O3_5 C3_5 C4_5 C5_5 173.3(12) . . . . ?
C2_5 C3_5 C4_5 C5_5 54.7(17) . . . . ?
O4_5 C4_5 C5_5 O5_5 -173.5(12) . . . . ?
C3_5 C4_5 C5_5 O5_5 -57.1(16) . . . . ?
O4_5 C4_5 C5_5 C6_5 72.8(17) . . . . ?
C3_5 C4_5 C5_5 C6_5 -170.9(14) . . . . ?
O5_5 C5_5 C6_5 O6_5 70.3(17) . . . . ?
C4_5 C5_5 C6_5 O6_5 -172.8(14) . . . . ?
O5_4 C1_4 O4_5 C4_5 86.8(14) . . . . ?
C2_4 C1_4 O4_5 C4_5 -152.2(11) . . . . ?
C3_5 C4_5 O4_5 C1_4 114.7(15) . . . . ?
C5_5 C4_5 O4_5 C1_4 -128.6(13) . . . . ?
O4_6 C1_5 O5_5 C5_5 59.1(16) . . . . ?
C2_5 C1_5 O5_5 C5_5 -62.7(15) . . . . ?
C6_5 C5_5 O5_5 C1_5 -175.8(13) . . . . ?
C4_5 C5_5 O5_5 C1_5 64.4(16) . . . . ?
C4_1 O4_1 C1_6 O5_6 103.5(14) . . . . ?
C4_1 O4_1 C1_6 C2_6 -137.2(11) . . . . ?
O4_1 C1_6 C2_6 O2_6 61.7(17) . . . . ?
O5_6 C1_6 C2_6 O2_6 -175.9(13) . . . . ?
O4_1 C1_6 C2_6 C3_6 -63.3(15) . . . . ?
O5_6 C1_6 C2_6 C3_6 59.1(18) . . . . ?
O2_6 C2_6 C3_6 O3_6 61.7(18) . . . . ?
C1_6 C2_6 C3_6 O3_6 -173.4(12) . . . . ?
O2_6 C2_6 C3_6 C4_6 -178.5(14) . . . . ?
C1_6 C2_6 C3_6 C4_6 -53.6(18) . . . . ?
O3_6 C3_6 C4_6 O4_6 -67.7(17) . . . . ?
C2_6 C3_6 C4_6 O4_6 170.8(13) . . . . ?
O3_6 C3_6 C4_6 C5_6 169.9(13) . . . . ?
C2_6 C3_6 C4_6 C5_6 48.4(19) . . . . ?
O4_6 C4_6 C5_6 O5_6 -166.8(12) . . . . ?
C3_6 C4_6 C5_6 O5_6 -49.1(17) . . . . ?
O4_6 C4_6 C5_6 C6_6 78.6(17) . . . . ?
C3_6 C4_6 C5_6 C6_6 -163.6(14) . . . . ?
O5_6 C5_6 C6_6 O6_6 -67.8(17) . . . . ?
C4_6 C5_6 C6_6 O6_6 51.7(18) . . . . ?
O5_5 C1_5 O4_6 C4_6 86.9(16) . . . . ?
C2_5 C1_5 O4_6 C4_6 -153.8(13) . . . . ?
C3_6 C4_6 O4_6 C1_5 171.7(12) . . . . ?
C5_6 C4_6 O4_6 C1_5 -67.0(17) . . . . ?
O4_1 C1_6 O5_6 C5_6 56.0(18) . . . . ?
C2_6 C1_6 O5_6 C5_6 -63.0(18) . . . . ?
C6_6 C5_6 O5_6 C1_6 -177.5(13) . . . . ?
C4_6 C5_6 O5_6 C1_6 58.7(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.916
_diffrn_reflns_theta_full        11.38
_diffrn_measured_fraction_theta_full 0.916
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.071