# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_I
_database_code_depnum_ccdc_archive 'CCDC 1027505'
_audit_update_record             
;
2014-10-03 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;
#========================================================================== 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'4-Phenyl-Pyridine-N-oxide b-cyclodextrin hendecahydrate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H70 O35, C11 H9 N O, 11(H2O)'
_chemical_formula_sum            'C106 H202 N2 O94'
_chemical_formula_weight         3008.68

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'
N N 0.0061 0.0033 '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'

#===========================================================================
# start Validation Reply Form
#===========================================================================

#ALERTS LEVEL A
#=============


_vrf_DIFMN02_I                   
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*2.00
RESPONSE: The value is -1.668 in comparison to the test value -1.600
The crystal structure comprises an inclusion compound in cyclodextrin, 
which is usually very problematic to refine. The problems arise from ill 
defined positions of the guests and scattering on the positions of the 
solvent. Additionally, the host molecule also shows some positional 
disorder. We were able to locate the large molecules and most of the 
solvent positions. The obtained model, with a large number of constraints 
and restraints, is far from what is expected to be the ideal for small 
molecules, but is the possible for a cyclodextrin inclusion compound 
which crystallizes in a P1 cell. 

;

_vrf_PLAT098_I                   
;
PROBLEM: Large Reported Min.  (Negative) Residual Density     -1.67 eA-3  
RESPONSE: Please see reponse to DIFMN02_I.
;

_vrf_PLAT201_I                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         26 Report
RESPONSE: The guest molecules are placed in the crystal structure using
a series of restraints such as AFIX 66 or the command SAME. The anisotropic
refinement of molecules with so many restraints does not make sence.
;

_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  O5W    ..  O24W    ..       2.45 Ang.  
RESPONSE: This alert A is activated other three times:

Short Inter D...A Contact  O6W    ..  O200    ..       2.53 Ang.

Short Inter D...A Contact  O23W   ..  O3W     ..       2.51 Ang. 

Short Inter D...A Contact  O26W   ..  O25W    ..       1.86 Ang.

The cases with shorter O...O distances correspond to pairs of molecules
with fractional occupancies which sum is equal or minor to 1. The contact
O6W    ..  O200 must correspond to a hydrogen bridge interaction.

The B alerts of the same type correspond to water molecules interacting 
by hydrogen bridges.
;


#ALERTS LEVEL B
#=============



_vrf_DIFMX01_I                   
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
RESPONSE: Please see reponse to DIFMN02_1.
;

_vrf_RFACR01_I                   
;
PROBLEM: The value of the weighted R factor is > 0.35
RESPONSE: Please see reponse to DIFMN02_1.
;


_vrf_PLAT043_I                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      22.16 Check 
RESPONSE: The hydrogen atoms belonging to the solvent molecules were
not found during the structure refinement. However, they were added in 
the formula unit.
;

_vrf_PLAT084_1                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: Please see reponse to DIFMN02_FP1510.
;

_vrf_PLAT097_I                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.29 eA-3  
RESPONSE: Please see reponse to DIFMN02_I.
;

_vrf_PLAT306_I                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: These alerts come from the water molecules, whose hydrogen atoms
haven't been found.
;

_vrf_PLAT340_I                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0238 Ang.  
RESPONSE: Please see reponse to DIFMN02_I.
;

_vrf_PLAT910_I                   
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) .....         41 Report
RESPONSE: The data completeness is 97.1%. This was obtained after four days 
of data collection, which exceded largely the time generally avalaible for
a single experience.
;

_vrf_PLAT915_I                   
;
PROBLEM: Low Friedel Pair Coverage ......................         45 %     
RESPONSE: The low resolution of the data (0.83A) would not allow
the experimental determination of the Flack parameter. Therefore, 
a higher Friedel pair coverage would not be profitable.
;

#===========================================================================
# end Validation Reply Form
#=========================================================================



_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   15.281(3)
_cell_length_b                   15.431(3)
_cell_length_c                   17.911(4)
_cell_angle_alpha                99.573(9)
_cell_angle_beta                 113.073(9)
_cell_angle_gamma                102.518(10)
_cell_volume                     3641.9(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7471
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      23.89

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             1604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.122
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.995
_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      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31719
_diffrn_reflns_av_unetI/netI     0.1049
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.528
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.709
_diffrn_reflns_point_group_measured_fraction_full 0.714
_reflns_number_total             18955
_reflns_number_gt                12782
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.461
_reflns_Friedel_fraction_max     0.448
_reflns_Friedel_fraction_full    0.453

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3477 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.9(7)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         18955
_refine_ls_number_parameters     1559
_refine_ls_number_restraints     627
_refine_ls_R_factor_all          0.1808
_refine_ls_R_factor_gt           0.1384
_refine_ls_wR_factor_ref         0.3831
_refine_ls_wR_factor_gt          0.3494
_refine_ls_goodness_of_fit_ref   1.405
_refine_ls_restrained_S_all      1.394
_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
O1 O 0.8496(9) 0.1589(9) 0.9038(8) 0.037(2) Uani 1 1 d . . . . .
H1 H 0.9104 0.1665 0.9337 0.055 Uiso 1 1 calc R U . . .
O2 O 0.7094(10) -0.0022(9) 0.8784(8) 0.042(3) Uani 1 1 d . . . . .
H2 H 0.7333 0.0556 0.8912 0.063 Uiso 1 1 calc R U . . .
O3 O 0.5539(9) -0.1666(9) 0.8401(8) 0.035(2) Uani 1 1 d . . . . .
H3 H 0.4927 -0.1958 0.8196 0.053 Uiso 1 1 calc R U . . .
O4 O 0.3653(10) -0.1859(10) 0.8315(8) 0.048(3) Uani 1 1 d . . . . .
H4 H 0.3536 -0.1697 0.8729 0.072 Uiso 1 1 calc DR U . . .
O5 O 0.1671(10) -0.2075(11) 0.8076(8) 0.054(3) Uani 1 1 d . U . . .
H5 H 0.1527 -0.2558 0.8219 0.081 Uiso 1 1 calc DR U . . .
O6 O 0.0620(10) -0.0843(9) 0.8110(8) 0.041(3) Uani 1 1 d . . . . .
H6 H 0.1120 -0.1030 0.8209 0.062 Uiso 1 1 calc R U . . .
O7 O -0.0257(10) 0.0584(9) 0.8109(8) 0.041(3) Uani 1 1 d . . . . .
H7 H -0.0359 0.1082 0.8031 0.061 Uiso 1 1 calc DR U . . .
O8 O 0.0633(9) 0.2472(9) 0.8444(8) 0.032(2) Uani 1 1 d . . . . .
H8 H 0.1018 0.2825 0.8931 0.048 Uiso 1 1 calc DR U . . .
O9 O 0.1425(9) 0.4427(9) 0.8637(8) 0.036(2) Uani 1 1 d . . . . .
H9 H 0.1074 0.4631 0.8839 0.054 Uiso 1 1 calc DR U . . .
O10 O 0.3283(10) 0.5519(10) 0.8998(8) 0.041(3) Uani 1 1 d . . . . .
H10 H 0.2680 0.5503 0.8808 0.061 Uiso 1 1 calc DR U . . .
O11 O 0.5189(9) 0.6496(9) 0.9190(7) 0.033(2) Uani 1 1 d . . . . .
H11 H 0.5026 0.6571 0.9587 0.050 Uiso 1 1 calc R U . . .
O12 O 0.6809(9) 0.6008(9) 0.9262(8) 0.039(3) Uani 1 1 d . . . . .
H12 H 0.7213 0.5933 0.9707 0.059 Uiso 1 1 calc DR U . . .
O13 O 0.8397(9) 0.5293(9) 0.9284(8) 0.042(3) Uani 1 1 d . . . . .
H13 H 0.8944 0.5352 0.9261 0.063 Uiso 1 1 calc R U . . .
O14 O 0.8561(10) 0.3525(9) 0.9238(8) 0.038(2) Uani 1 1 d . . . . .
H14 H 0.8668 0.3304 0.9651 0.056 Uiso 1 1 calc DR U . . .
O15 O 0.6781(9) 0.0911(9) 0.7513(7) 0.033(2) Uani 1 1 d . . . . .
O16 O 0.4101(9) -0.1332(9) 0.7022(8) 0.036(2) Uani 1 1 d . . . . .
O17 O 0.1219(8) -0.1212(8) 0.6794(7) 0.026(2) Uani 1 1 d . . . . .
O18 O 0.0318(9) 0.1287(8) 0.6933(8) 0.028(2) Uani 1 1 d . . . . .
O19 O 0.2018(9) 0.4165(9) 0.7351(7) 0.028(2) Uani 1 1 d . . . . .
O20 O 0.5037(8) 0.5318(8) 0.7734(7) 0.0196(18) Uani 1 1 d . . . . .
O21 O 0.7165(9) 0.3837(9) 0.7784(8) 0.035(2) Uani 1 1 d . . . . .
O22 O 0.7579(9) 0.1728(9) 0.6864(8) 0.036(2) Uani 1 1 d . . . . .
O23 O 0.5066(9) -0.1415(9) 0.6292(8) 0.040(3) Uani 1 1 d . . . . .
O24 O 0.1374(8) -0.2412(8) 0.5912(7) 0.023(2) Uani 1 1 d . . . . .
O25 O -0.0679(9) -0.0093(9) 0.5905(8) 0.035(2) Uani 1 1 d . . . . .
O26 O 0.0365(9) 0.3466(9) 0.6349(8) 0.031(2) Uani 1 1 d . U . . .
O27 O 0.3752(9) 0.5821(8) 0.6900(7) 0.024(2) Uani 1 1 d . . . . .
O28 O 0.6865(10) 0.4888(11) 0.7013(9) 0.052(3) Uani 1 1 d . . . . .
O29 O 0.6503(13) -0.0636(13) 0.5727(10) 0.082(5) Uani 1 1 d . . . . .
H29 H 0.6577 -0.0578 0.5296 0.123 Uiso 1 1 calc R U . . .
O30 O 0.2414(10) -0.3242(9) 0.5200(8) 0.040(3) Uani 1 1 d . . . . .
H30 H 0.2456 -0.3473 0.4761 0.059 Uiso 1 1 calc R U . . .
O31 O -0.1090(15) -0.1885(14) 0.4980(13) 0.101(5) Uani 1 1 d . U . . .
H31 H -0.1290 -0.2267 0.4510 0.151 Uiso 1 1 calc R U . . .
O32 O -0.1346(10) 0.2043(9) 0.5229(8) 0.043(3) Uani 1 1 d . . . . .
H32 H -0.1358 0.2589 0.5258 0.064 Uiso 1 1 calc DR U . . .
O33 O 0.1677(9) 0.5561(9) 0.5898(8) 0.030(2) Uani 1 1 d . . . . .
H33 H 0.1207 0.5470 0.5419 0.045 Uiso 1 1 calc R U . . .
O35 O 0.8052(11) 0.3284(10) 0.6248(9) 0.054(3) Uani 1 1 d . U . . .
H35 H 0.8113 0.3838 0.6248 0.081 Uiso 1 1 calc R U . . .
O36 O 0.5348(10) -0.1747(9) -0.0038(8) 0.040(3) Uani 1 1 d . . . . .
H36 H 0.5954 -0.1449 0.0138 0.060 Uiso 1 1 calc R U . . .
O37 O 0.7085(10) -0.0402(10) 0.0242(8) 0.046(3) Uani 1 1 d . U . . .
H37 H 0.7157 -0.0211 -0.0149 0.069 Uiso 1 1 calc R U . . .
O38 O 0.8820(9) 0.1135(8) 0.0635(8) 0.033(2) Uani 1 1 d . . . . .
H38 H 0.8530 0.0715 0.0176 0.050 Uiso 1 1 calc R U . . .
O39 O 0.9007(11) 0.2958(9) 0.0681(8) 0.043(3) Uani 1 1 d . . . . .
H39 H 0.8625 0.2426 0.0575 0.064 Uiso 1 1 calc R U . . .
O40 O 0.9358(10) 0.4877(10) 0.0948(8) 0.046(3) Uani 1 1 d . . . . .
H40 H 0.9741 0.5417 0.1083 0.069 Uiso 1 1 calc R U . . .
O41 O 0.8122(10) 0.5971(10) 0.0921(9) 0.042(3) Uani 1 1 d . U . . .
H41 H 0.8287 0.5490 0.0845 0.062 Uiso 1 1 calc R U . . .
O42 O 0.6747(9) 0.6915(9) 0.0951(8) 0.032(2) Uani 1 1 d . . . . .
H42 H 0.6207 0.6493 0.0786 0.047 Uiso 1 1 calc R U . . .
O43 O 0.4784(9) 0.6079(8) 0.0661(7) 0.031(2) Uani 1 1 d . . . . .
H43 H 0.4309 0.5801 0.0180 0.046 Uiso 1 1 calc R U . . .
O44 O 0.2813(9) 0.5308(9) 0.0449(7) 0.030(2) Uani 1 1 d . . . . .
H44 H 0.2278 0.5364 0.0448 0.045 Uiso 1 1 calc R U . . .
O45 O 0.1601(10) 0.3550(9) 0.0102(8) 0.040(3) Uani 1 1 d . . . . .
H45 H 0.2093 0.3944 0.0125 0.060 Uiso 1 1 calc R U . . .
O46 O 0.0509(9) 0.1744(8) -0.0131(8) 0.034(2) Uani 1 1 d . . . . .
H46 H 0.0901 0.1477 -0.0212 0.051 Uiso 1 1 calc R U . . .
O47 O 0.1006(9) 0.0120(9) -0.0232(8) 0.036(2) Uani 1 1 d . . . . .
H47 H 0.0455 -0.0106 -0.0231 0.054 Uiso 1 1 calc R U . . .
O48 O 0.1665(9) -0.1484(9) -0.0241(8) 0.038(2) Uani 1 1 d . . . . .
H48 H 0.1105 -0.1891 -0.0529 0.057 Uiso 1 1 calc R U . . .
O49 O 0.3400(9) -0.1769(9) -0.0220(8) 0.041(2) Uani 1 1 d . U . . .
H49 H 0.2930 -0.1955 -0.0095 0.061 Uiso 1 1 calc R U . . .
O50 O 0.6401(9) -0.0328(9) 0.1499(8) 0.035(2) Uani 1 1 d . . . . .
O51 O 0.8763(9) 0.2253(9) 0.1996(8) 0.038(2) Uani 1 1 d . . . . .
O52 O 0.8782(9) 0.5110(8) 0.2243(8) 0.030(2) Uani 1 1 d . . . . .
O53 O 0.6338(8) 0.6095(8) 0.2161(7) 0.026(2) Uani 1 1 d . . . . .
O54 O 0.3334(8) 0.4434(8) 0.1733(7) 0.025(2) Uani 1 1 d . . . . .
O55 O 0.2022(9) 0.1508(8) 0.1311(8) 0.026(2) Uani 1 1 d . . . . .
O56 O 0.3420(9) -0.0667(8) 0.1249(8) 0.030(2) Uani 1 1 d . . . . .
O57 O 0.4282(10) -0.2018(9) 0.2729(8) 0.043(3) Uani 1 1 d . . . . .
H57 H 0.4152 -0.2097 0.3132 0.065 Uiso 1 1 calc R U . . .
O58 O 0.8240(13) -0.0337(14) 0.3322(11) 0.092(5) Uani 1 1 d . U . . .
H58 H 0.8835 -0.0219 0.3394 0.138 Uiso 1 1 calc R U . . .
O59 O 1.1126(9) 0.3503(9) 0.3825(8) 0.035(2) Uani 1 1 d . . . . .
H59 H 1.1448 0.3357 0.4259 0.053 Uiso 1 1 calc R U . . .
O60 O 0.8941(11) 0.6356(11) 0.4614(9) 0.060(3) Uani 1 1 d . . . . .
H60 H 0.9108 0.5972 0.4879 0.090 Uiso 1 1 calc R U . . .
O61 O 0.5781(10) 0.7370(10) 0.3846(8) 0.051(3) Uani 1 1 d . . . . .
H61 H 0.5883 0.7639 0.3502 0.076 Uiso 1 1 calc R U . . .
O62 O 0.2238(9) 0.4469(9) 0.3181(8) 0.038(2) Uani 1 1 d . . . . .
H62 H 0.1684 0.4079 0.3044 0.057 Uiso 1 1 calc R U . . .
O64 O 0.2491(10) -0.0521(9) 0.2003(9) 0.045(3) Uani 1 1 d . . . . .
O65 O 0.5734(9) -0.1291(9) 0.2153(7) 0.029(2) Uani 1 1 d . . . . .
O66 O 0.9006(9) 0.1137(10) 0.2733(8) 0.041(3) Uani 1 1 d . . . . .
O67 O 1.0147(9) 0.4723(8) 0.3119(7) 0.027(2) Uani 1 1 d . . . . .
O68 O 0.7966(8) 0.6909(8) 0.3157(7) 0.0207(18) Uani 1 1 d . . . . .
O69 O 0.4256(9) 0.5863(9) 0.2737(8) 0.034(2) Uani 1 1 d . . . . .
O70 O 0.1743(9) 0.2628(8) 0.2183(8) 0.030(2) Uani 1 1 d . . . . .
C1 C 0.7097(13) 0.2852(13) 0.6148(11) 0.040(4) Uani 1 1 d . U . . .
H1A H 0.6736 0.2340 0.5619 0.048 Uiso 1 1 calc R U . . .
H1B H 0.6717 0.3301 0.6104 0.048 Uiso 1 1 calc R U . . .
C2 C 0.7154(11) 0.2478(11) 0.6886(10) 0.029(3) Uani 1 1 d . U . . .
H2A H 0.6455 0.2215 0.6806 0.035 Uiso 1 1 calc R U . . .
C3 C 0.7725(12) 0.3217(10) 0.7727(9) 0.027(3) Uani 1 1 d . U . . .
H3A H 0.8386 0.3570 0.7776 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7894(11) 0.2796(10) 0.8457(9) 0.023(3) Uani 1 1 d . U . . .
H4A H 0.7242 0.2522 0.8463 0.028 Uiso 1 1 calc R U . . .
C5 C 0.8399(12) 0.2053(12) 0.8384(10) 0.031(3) Uani 1 1 d . U . . .
H5A H 0.9070 0.2330 0.8411 0.037 Uiso 1 1 calc R U . . .
C6 C 0.7697(11) 0.1318(12) 0.7516(10) 0.030(3) Uani 1 1 d . U . . .
H6A H 0.8014 0.0827 0.7448 0.036 Uiso 1 1 calc R U . . .
C7 C 0.5689(17) -0.0312(15) 0.5732(13) 0.062(5) Uani 1 1 d . U . . .
H7A H 0.5075 -0.0658 0.5204 0.075 Uiso 1 1 calc R U . . .
H7B H 0.5847 0.0350 0.5750 0.075 Uiso 1 1 calc R U . . .
C8 C 0.5502(14) -0.0435(13) 0.6485(11) 0.045(4) Uani 1 1 d . U . . .
H8A H 0.5009 -0.0117 0.6520 0.054 Uiso 1 1 calc R U . . .
C9 C 0.6420(12) -0.0081(12) 0.7290(10) 0.031(3) Uani 1 1 d . U . . .
H9A H 0.6944 -0.0344 0.7239 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6199(11) -0.0337(11) 0.7998(10) 0.029(3) Uani 1 1 d . U . . .
H10A H 0.5698 -0.0047 0.8062 0.034 Uiso 1 1 calc R U . . .
C11 C 0.5761(12) -0.1385(12) 0.7756(10) 0.037(4) Uani 1 1 d . U . . .
H11A H 0.6268 -0.1667 0.7694 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4836(12) -0.1716(12) 0.6919(11) 0.036(3) Uani 1 1 d . U . . .
H12A H 0.4571 -0.2406 0.6746 0.043 Uiso 1 1 calc R U . . .
C13 C 0.2433(12) -0.2295(11) 0.5249(10) 0.028(3) Uani 1 1 d . U . . .
H13A H 0.1869 -0.2270 0.4742 0.034 Uiso 1 1 calc R U . . .
H13B H 0.3066 -0.1935 0.5267 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2349(11) -0.1881(11) 0.6033(10) 0.026(3) Uani 1 1 d . U . . .
H14A H 0.2392 -0.1216 0.6088 0.031 Uiso 1 1 calc R U . . .
C15 C 0.3145(12) -0.1982(11) 0.6839(10) 0.031(3) Uani 1 1 d . U . . .
H15A H 0.3181 -0.2628 0.6745 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2934(14) -0.1733(14) 0.7588(11) 0.047(4) Uani 1 1 d . U . . .
H16A H 0.2974 -0.1066 0.7704 0.056 Uiso 1 1 calc R U . . .
C17 C 0.1916(12) -0.2282(12) 0.7381(10) 0.033(3) Uani 1 1 d . U . . .
H17A H 0.1888 -0.2947 0.7268 0.039 Uiso 1 1 calc R U . . .
C18 C 0.1164(13) -0.2171(11) 0.6590(10) 0.031(3) Uani 1 1 d . U . . .
H18A H 0.0480 -0.2567 0.6455 0.038 Uiso 1 1 calc R U . . .
C19 C -0.0156(17) -0.1092(16) 0.5144(14) 0.066(5) Uani 1 1 d . U . . .
H19A H 0.0391 -0.1339 0.5145 0.079 Uiso 1 1 calc R U . . .
H19B H -0.0323 -0.0760 0.4705 0.079 Uiso 1 1 calc R U . . .
C20 C 0.0140(12) -0.0473(11) 0.5983(10) 0.031(3) Uani 1 1 d . U . . .
H20A H 0.0761 0.0043 0.6141 0.037 Uiso 1 1 calc R U . . .
C21 C 0.0320(12) -0.0967(11) 0.6668(11) 0.033(3) Uani 1 1 d . U . . .
H21A H -0.0260 -0.1535 0.6484 0.039 Uiso 1 1 calc R U . . .
C22 C 0.0517(12) -0.0362(11) 0.7493(10) 0.032(3) Uani 1 1 d . U . . .
H22A H 0.1137 0.0172 0.7698 0.039 Uiso 1 1 calc R U . . .
C23 C -0.0387(12) -0.0006(11) 0.7322(11) 0.031(3) Uani 1 1 d . U . . .
H23A H -0.0997 -0.0551 0.7115 0.037 Uiso 1 1 calc R U . . .
C24 C -0.0541(12) 0.0498(12) 0.6659(11) 0.038(4) Uani 1 1 d . U . . .
H24A H -0.1145 0.0704 0.6554 0.046 Uiso 1 1 calc R U . . .
C25 C -0.0328(15) 0.2012(13) 0.5421(11) 0.047(4) Uani 1 1 d . U . . .
H25A H -0.0122 0.2255 0.5017 0.056 Uiso 1 1 calc R U . . .
H25B H -0.0333 0.1360 0.5338 0.056 Uiso 1 1 calc R U . . .
C26 C 0.0415(13) 0.2547(12) 0.6288(10) 0.034(3) Uani 1 1 d . U . . .
H26A H 0.1099 0.2536 0.6371 0.041 Uiso 1 1 calc R U . . .
C27 C 0.0173(11) 0.2181(10) 0.6963(9) 0.023(3) Uani 1 1 d . U . . .
H27A H -0.0537 0.2127 0.6843 0.027 Uiso 1 1 calc R U . . .
C28 C 0.0876(11) 0.2821(10) 0.7845(9) 0.019(3) Uani 1 1 d . U . . .
H28A H 0.1577 0.2838 0.7967 0.023 Uiso 1 1 calc R U . . .
C29 C 0.0783(12) 0.3772(11) 0.7819(10) 0.034(3) Uani 1 1 d . U . . .
H29A H 0.0076 0.3743 0.7686 0.040 Uiso 1 1 calc R U . . .
C30 C 0.1013(11) 0.4095(11) 0.7156(10) 0.025(3) Uani 1 1 d . U . . .
H30A H 0.0922 0.4717 0.7157 0.030 Uiso 1 1 calc R U . . .
C31 C 0.2138(12) 0.4824(11) 0.5882(10) 0.030(3) Uani 1 1 d . U . . .
H31A H 0.2401 0.4814 0.5456 0.036 Uiso 1 1 calc R U . . .
H31B H 0.1634 0.4217 0.5725 0.036 Uiso 1 1 calc R U . . .
C32 C 0.2977(11) 0.4996(11) 0.6742(9) 0.023(3) Uani 1 1 d . U . . .
H32A H 0.3256 0.4468 0.6732 0.028 Uiso 1 1 calc R U . . .
C33 C 0.2656(11) 0.5075(10) 0.7448(9) 0.020(3) Uani 1 1 d . U . . .
H33A H 0.2282 0.5535 0.7422 0.024 Uiso 1 1 calc R U . . .
C34 C 0.3545(10) 0.5345(9) 0.8306(9) 0.021(3) Uani 1 1 d . U . . .
H34A H 0.3849 0.4832 0.8346 0.026 Uiso 1 1 calc DR U . . .
C35 C 0.4307(11) 0.6198(11) 0.8394(9) 0.027(3) Uani 1 1 d . U . . .
H35A H 0.3997 0.6706 0.8347 0.032 Uiso 1 1 calc R U . . .
C36 C 0.4634(12) 0.6048(11) 0.7691(9) 0.025(3) Uani 1 1 d . U . . .
H36A H 0.5143 0.6623 0.7758 0.030 Uiso 1 1 calc R U . . .
C37A C 0.5294(17) 0.5018(16) 0.6158(13) 0.063(5) Uani 0.5 1 d . U P A 1
H37X H 0.4604 0.4948 0.6085 0.075 Uiso 0.5 1 calc R U P A 1
H37Y H 0.5260 0.4584 0.5666 0.075 Uiso 0.5 1 calc R U P A 1
O34A O 0.5821(19) 0.603(2) 0.6220(16) 0.060(7) Uani 0.5 1 d . U P A 1
H34 H 0.5496 0.6164 0.5778 0.090 Uiso 0.5 1 calc R U P A 1
C37B C 0.5294(17) 0.5018(16) 0.6158(13) 0.063(5) Uani 0.5 1 d . U P A 2
H37Z H 0.5709 0.5555 0.6084 0.075 Uiso 0.5 1 calc R U P A 2
H37W H 0.4706 0.5168 0.6180 0.075 Uiso 0.5 1 calc R U P A 2
O34B O 0.495(2) 0.415(3) 0.5409(19) 0.088(9) Uani 0.5 1 d . U P A 2
H34B H 0.5145 0.3729 0.5595 0.133 Uiso 0.5 1 calc R U P A 2
C38 C 0.5888(14) 0.4812(14) 0.6953(11) 0.044(4) Uani 1 1 d . U . . .
H38A H 0.5559 0.4166 0.6930 0.053 Uiso 1 1 calc R U . A 1
C39 C 0.5992(12) 0.5472(12) 0.7727(11) 0.034(3) Uani 1 1 d . U . . .
H39A H 0.6243 0.6123 0.7717 0.041 Uiso 1 1 calc R U . . .
C40 C 0.6682(12) 0.5334(11) 0.8550(10) 0.030(3) Uani 1 1 d . U . . .
H40A H 0.6400 0.4701 0.8584 0.036 Uiso 1 1 calc R U . . .
C41 C 0.7661(13) 0.5416(12) 0.8505(11) 0.038(4) Uani 1 1 d . U . . .
H41A H 0.7927 0.6052 0.8469 0.046 Uiso 1 1 calc R U . . .
C42 C 0.7503(12) 0.4744(13) 0.7741(11) 0.038(4) Uani 1 1 d . U . . .
H42A H 0.8165 0.4830 0.7731 0.046 Uiso 1 1 calc R U . . .
C43 C 0.4735(13) -0.1017(12) 0.2869(10) 0.034(3) Uani 1 1 d . U . . .
H43A H 0.4264 -0.0682 0.2909 0.041 Uiso 1 1 calc R U . . .
H43B H 0.5355 -0.0770 0.3408 0.041 Uiso 1 1 calc R U . . .
C44 C 0.4965(11) -0.0871(11) 0.2175(10) 0.027(3) Uani 1 1 d . U . . .
H44A H 0.5242 -0.0190 0.2278 0.032 Uiso 1 1 calc R U . . .
C45 C 0.4034(12) -0.1257(11) 0.1286(10) 0.028(3) Uani 1 1 d . U . . .
H45A H 0.3649 -0.1899 0.1224 0.034 Uiso 1 1 calc R U . . .
C46 C 0.4325(12) -0.1265(11) 0.0559(11) 0.035(3) Uani 1 1 d . U . . .
H46A H 0.4568 -0.0614 0.0544 0.042 Uiso 1 1 calc DR U . . .
C47 C 0.5117(14) -0.1712(12) 0.0635(10) 0.037(4) Uani 1 1 d . U . . .
H47A H 0.4835 -0.2366 0.0621 0.045 Uiso 1 1 calc R U . . .
C48 C 0.6000(12) -0.1261(11) 0.1486(11) 0.036(4) Uani 1 1 d . U . . .
H48A H 0.6515 -0.1583 0.1544 0.044 Uiso 1 1 calc R U . . .
C49 C 0.7954(17) 0.0439(15) 0.3276(14) 0.060(5) Uani 1 1 d . U . . .
H49A H 0.8413 0.0940 0.3801 0.072 Uiso 1 1 calc R U . . .
H49B H 0.7273 0.0310 0.3241 0.072 Uiso 1 1 calc R U . . .
C50 C 0.7951(13) 0.0762(12) 0.2542(10) 0.039(4) Uani 1 1 d . U . . .
H50A H 0.7634 0.1266 0.2492 0.046 Uiso 1 1 calc DR U . . .
C51 C 0.7422(12) 0.0010(11) 0.1716(10) 0.032(3) Uani 1 1 d . U . . .
H51A H 0.7713 -0.0509 0.1789 0.038 Uiso 1 1 calc R U . . .
C52 C 0.7554(12) 0.0349(11) 0.1004(10) 0.030(3) Uani 1 1 d . U . . .
H52A H 0.7220 0.0837 0.0902 0.036 Uiso 1 1 calc R U . . .
C53 C 0.8661(12) 0.0778(12) 0.1285(10) 0.036(3) Uani 1 1 d . U . . .
H53A H 0.8977 0.0274 0.1357 0.044 Uiso 1 1 calc R U . . .
C54 C 0.9177(13) 0.1506(13) 0.2096(11) 0.041(4) Uani 1 1 d . U . . .
H54A H 0.9911 0.1730 0.2265 0.049 Uiso 1 1 calc R U . . .
C55 C 1.0199(12) 0.3520(12) 0.3785(10) 0.034(3) Uani 1 1 d . U . . .
H55A H 1.0302 0.3971 0.4298 0.041 Uiso 1 1 calc R U . . .
H55B H 0.9821 0.2902 0.3766 0.041 Uiso 1 1 calc R U . . .
C56 C 0.9592(12) 0.3792(12) 0.2993(10) 0.034(3) Uani 1 1 d . U . . .
H56A H 0.8917 0.3769 0.2957 0.041 Uiso 1 1 calc R U . . .
C57 C 0.9470(12) 0.3142(11) 0.2168(10) 0.029(3) Uani 1 1 d . U . . .
H57A H 1.0131 0.3064 0.2247 0.035 Uiso 1 1 calc R U . . .
C58 C 0.9078(10) 0.3555(11) 0.1439(10) 0.028(3) Uani 1 1 d . U . . .
H58A H 0.8390 0.3570 0.1336 0.034 Uiso 1 1 calc DR U . . .
C59 C 0.9696(12) 0.4486(12) 0.1624(10) 0.032(3) Uani 1 1 d . U . . .
H59A H 1.0387 0.4470 0.1738 0.039 Uiso 1 1 calc R U . . .
C60 C 0.9750(11) 0.5055(12) 0.2395(10) 0.028(3) Uani 1 1 d . U . . .
H60A H 1.0197 0.5694 0.2523 0.034 Uiso 1 1 calc R U . . .
C61 C 0.9251(13) 0.6304(13) 0.3965(11) 0.039(4) Uani 1 1 d . U . . .
H61A H 0.9555 0.5799 0.3948 0.046 Uiso 1 1 calc R U . . .
H61B H 0.9764 0.6891 0.4081 0.046 Uiso 1 1 calc R U . . .
C62 C 0.8345(12) 0.6118(11) 0.3103(11) 0.033(3) Uani 1 1 d . U . . .
H62A H 0.7814 0.5545 0.3007 0.039 Uiso 1 1 calc R U . . .
C63 C 0.8634(12) 0.6002(11) 0.2374(10) 0.030(3) Uani 1 1 d . U . . .
H63A H 0.9264 0.6500 0.2520 0.036 Uiso 1 1 calc R U . . .
C64 C 0.7810(11) 0.6008(11) 0.1568(9) 0.022(3) Uani 1 1 d . U . . .
H64A H 0.7229 0.5442 0.1390 0.026 Uiso 1 1 calc R U . . .
C65 C 0.7474(11) 0.6836(10) 0.1703(10) 0.026(3) Uani 1 1 d . U . . .
H65A H 0.8077 0.7384 0.1895 0.031 Uiso 1 1 calc R U . . .
C66 C 0.7171(11) 0.6917(11) 0.2398(10) 0.029(3) Uani 1 1 d . U . . .
H66A H 0.6973 0.7489 0.2485 0.035 Uiso 1 1 calc R U . . .
C67 C 0.5913(14) 0.6471(13) 0.3693(11) 0.044(4) Uani 1 1 d . U . . .
H67A H 0.5812 0.6167 0.4111 0.052 Uiso 1 1 calc R U . . .
H67B H 0.6608 0.6547 0.3776 0.052 Uiso 1 1 calc R U . . .
C68 C 0.5195(12) 0.5857(11) 0.2812(10) 0.030(3) Uani 1 1 d . U . . .
H68A H 0.5239 0.5215 0.2762 0.036 Uiso 1 1 calc R U . . .
C69 C 0.5428(11) 0.6238(11) 0.2134(10) 0.026(3) Uani 1 1 d . U . . .
H69A H 0.5499 0.6913 0.2245 0.031 Uiso 1 1 calc R U . . .
C70 C 0.4591(10) 0.5719(11) 0.1270(10) 0.023(3) Uani 1 1 d . U . . .
H70A H 0.4554 0.5052 0.1154 0.028 Uiso 1 1 calc R U . . .
C71 C 0.3621(11) 0.5799(11) 0.1249(10) 0.028(3) Uani 1 1 d . U . . .
H71A H 0.3659 0.6466 0.1365 0.033 Uiso 1 1 calc R U . . .
C72 C 0.3434(13) 0.5404(11) 0.1945(9) 0.031(3) Uani 1 1 d . U . . .
H72A H 0.2808 0.5490 0.1955 0.037 Uiso 1 1 calc R U . . .
C73 C 0.2959(11) 0.3999(10) 0.3201(9) 0.022(3) Uani 1 1 d . U . . .
H73A H 0.3045 0.3648 0.3627 0.026 Uiso 1 1 calc R U . . .
H73B H 0.3614 0.4458 0.3368 0.026 Uiso 1 1 calc R U . . .
C74 C 0.2614(11) 0.3337(10) 0.2333(10) 0.021(3) Uani 1 1 d . U . . .
H74A H 0.3149 0.3054 0.2350 0.026 Uiso 1 1 calc R U . . .
C75 C 0.2379(11) 0.3825(11) 0.1611(9) 0.024(3) Uani 1 1 d . U . . .
H75A H 0.1922 0.4192 0.1637 0.029 Uiso 1 1 calc R U . . .
C76 C 0.1930(12) 0.3138(10) 0.0760(10) 0.025(3) Uani 1 1 d . U . . .
H76A H 0.2428 0.2835 0.0710 0.030 Uiso 1 1 calc R U . . .
C77 C 0.1033(11) 0.2423(11) 0.0703(10) 0.027(3) Uani 1 1 d . U . . .
H77A H 0.0562 0.2748 0.0780 0.032 Uiso 1 1 calc R U . . .
C78 C 0.1332(11) 0.1920(11) 0.1389(9) 0.022(3) Uani 1 1 d . U . . .
H78A H 0.0729 0.1441 0.1323 0.026 Uiso 1 1 calc R U . . .
C79A C 0.2588(16) 0.0891(16) 0.2903(13) 0.059(5) Uani 0.6667 1 d . U P B 1
H79X H 0.3009 0.0686 0.3375 0.071 Uiso 0.6667 1 calc R U P B 1
H79Y H 0.2848 0.1573 0.3052 0.071 Uiso 0.6667 1 calc R U P B 1
O63A O 0.1670(18) 0.0645(17) 0.2798(16) 0.079(6) Uani 0.6667 1 d . U P B 1
H63X H 0.1650 0.0876 0.3247 0.119 Uiso 0.6667 1 calc R U P B 1
C79B C 0.2588(16) 0.0891(16) 0.2903(13) 0.059(5) Uani 0.3333 1 d . U P B 2
H79Z H 0.2576 0.1535 0.2936 0.071 Uiso 0.3333 1 calc R U P B 2
H79W H 0.1976 0.0529 0.2916 0.071 Uiso 0.3333 1 calc R U P B 2
O63B O 0.354(3) 0.087(3) 0.365(2) 0.059(9) Uani 0.3333 1 d . U P B 2
H63B H 0.3538 0.1103 0.4111 0.088 Uiso 0.3333 1 calc R U P B 2
C80 C 0.2646(13) 0.0440(11) 0.2051(10) 0.034(3) Uani 1 1 d . U . . .
H80A H 0.3316 0.0732 0.2084 0.040 Uiso 1 1 calc R U . B 1
C81 C 0.1837(12) 0.0557(11) 0.1308(10) 0.030(3) Uani 1 1 d . U . . .
H81A H 0.1179 0.0322 0.1317 0.036 Uiso 1 1 calc R U . . .
C82 C 0.1797(11) 0.0014(11) 0.0481(10) 0.026(3) Uani 1 1 d . U . . .
H82A H 0.2447 0.0278 0.0467 0.031 Uiso 1 1 calc R U . . .
C83 C 0.1669(12) -0.0962(11) 0.0477(11) 0.031(3) Uani 1 1 d . U . . .
H83A H 0.1011 -0.1226 0.0476 0.038 Uiso 1 1 calc R U . . .
C84 C 0.2488(13) -0.1002(11) 0.1282(11) 0.034(3) Uani 1 1 d . U . . .
H84A H 0.2379 -0.1664 0.1283 0.041 Uiso 1 1 calc R U . . .
O200 O 0.6449(12) 0.3056(11) 0.3912(8) 0.0839(11) Uiso 1 1 d D U . . .
N200 N 0.5981(13) 0.2794(11) 0.3026(8) 0.100(7) Uiso 1 1 d DG . . . .
C200 C 0.5315(17) 0.3183(12) 0.2525(10) 0.164(3) Uiso 1 1 d DG U . . .
H200 H 0.5232 0.3735 0.2773 0.197 Uiso 1 1 calc R U . . .
C201 C 0.4768(17) 0.2766(15) 0.1661(10) 0.164(3) Uiso 1 1 d DG U . . .
H201 H 0.4313 0.3032 0.1318 0.197 Uiso 1 1 calc R U . . .
C202 C 0.4889(18) 0.1959(14) 0.1297(8) 0.164(3) Uiso 1 1 d DG U . . .
C203 C 0.556(2) 0.1570(13) 0.1798(10) 0.164(3) Uiso 1 1 d DG U . . .
H203 H 0.5638 0.1018 0.1550 0.197 Uiso 1 1 calc DR U . . .
C204 C 0.6102(16) 0.1987(13) 0.2663(9) 0.164(3) Uiso 1 1 d DG U . . .
H204 H 0.6558 0.1721 0.3005 0.197 Uiso 1 1 calc R U . . .
C205 C 0.4406(15) 0.1582(13) 0.0374(10) 0.164(3) Uiso 1 1 d DG U . . .
C206 C 0.3536(16) 0.1788(17) -0.0060(13) 0.164(3) Uiso 1 1 d DG U . . .
H206 H 0.3361 0.2250 0.0222 0.197 Uiso 1 1 calc R U . . .
C207 C 0.2920(15) 0.1318(19) -0.0907(13) 0.164(3) Uiso 1 1 d DG U . . .
H207 H 0.2325 0.1459 -0.1204 0.197 Uiso 1 1 calc R U . . .
C208 C 0.3175(19) 0.0643(19) -0.1320(10) 0.164(3) Uiso 1 1 d DG U . . .
H208 H 0.2754 0.0322 -0.1899 0.197 Uiso 1 1 calc R U . . .
C209 C 0.405(2) 0.0436(15) -0.0886(11) 0.164(3) Uiso 1 1 d DG U . . .
H209 H 0.4221 -0.0025 -0.1168 0.197 Uiso 1 1 calc R U . . .
C210 C 0.4662(15) 0.0906(11) -0.0039(11) 0.164(3) Uiso 1 1 d DG U . . .
H210 H 0.5257 0.0765 0.0258 0.197 Uiso 1 1 calc DR U . . .
O100 O 0.1683(10) 0.1118(11) 0.5285(8) 0.0839(11) Uiso 1 1 d D U . . .
N100 N 0.2489(8) 0.1533(9) 0.6090(7) 0.137(10) Uiso 1 1 d D . . . .
C100 C 0.2899(15) 0.2480(8) 0.6479(12) 0.164(3) Uiso 1 1 d D U . . .
H100 H 0.2560 0.2891 0.6249 0.197 Uiso 1 1 calc R U . . .
C101 C 0.3807(14) 0.2821(6) 0.7204(10) 0.164(3) Uiso 1 1 d D U . . .
H101 H 0.4140 0.3468 0.7425 0.197 Uiso 1 1 calc R U . . .
C102 C 0.4224(9) 0.2211(10) 0.7605(6) 0.164(3) Uiso 1 1 d D U . . .
C103 C 0.3855(15) 0.1271(9) 0.7186(10) 0.164(3) Uiso 1 1 d D U . . .
H103 H 0.4176 0.0857 0.7431 0.197 Uiso 1 1 calc R U . . .
C104 C 0.3013(14) 0.0940(7) 0.6407(10) 0.164(3) Uiso 1 1 d D U . . .
H104 H 0.2798 0.0311 0.6092 0.197 Uiso 1 1 calc R U . . .
C105 C 0.4875(9) 0.2524(9) 0.8520(6) 0.164(3) Uiso 1 1 d D U . . .
C106 C 0.4794(11) 0.3311(10) 0.8959(9) 0.164(3) Uiso 1 1 d D U . . .
H106 H 0.4216 0.3499 0.8719 0.197 Uiso 1 1 calc DR U . . .
C107 C 0.5562(13) 0.3823(10) 0.9751(10) 0.164(3) Uiso 1 1 d D U . . .
H107 H 0.5577 0.4421 1.0006 0.197 Uiso 1 1 calc R U . . .
C108 C 0.6309(12) 0.3456(14) 1.0168(8) 0.164(3) Uiso 1 1 d D U . . .
H108 H 0.6769 0.3749 1.0744 0.197 Uiso 1 1 calc R U . . .
C109 C 0.6378(14) 0.2656(14) 0.9737(9) 0.164(3) Uiso 1 1 d D U . . .
H109 H 0.6894 0.2407 1.0015 0.197 Uiso 1 1 calc R U . . .
C110 C 0.5692(14) 0.2221(13) 0.8898(9) 0.164(3) Uiso 1 1 d D U . . .
H110 H 0.5782 0.1717 0.8583 0.197 Uiso 1 1 calc R U . . .
O1W O 0.7187(13) 0.0431(12) 0.4844(11) 0.0839(11) Uiso 1 1 d . U . . .
O2W O 0.5523(16) 0.1070(15) 0.4054(14) 0.0839(11) Uiso 0.8 1 d . U P . .
O3W O 0.433(5) 0.104(5) 0.506(4) 0.0839(11) Uiso 0.25 1 d . U P . .
O4W O 0.9711(13) 0.5167(12) 0.5456(11) 0.0839(11) Uiso 1 1 d . U . . .
O5W O 0.036(2) 0.017(2) 0.378(2) 0.0839(11) Uiso 0.5 1 d . U P . .
O6W O 0.5988(19) 0.4379(18) 0.4542(16) 0.0839(11) Uiso 0.6667 1 d . U P . .
O7W O 0.1740(16) 0.2019(15) 0.4119(14) 0.0839(11) Uiso 0.8 1 d . U P . .
O8W O 0.8935(14) 0.5155(13) 0.6579(11) 0.0839(11) Uiso 1 1 d . U . . .
O9W O 0.7504(19) 0.6049(18) 0.5863(16) 0.0839(11) Uiso 0.6667 1 d . U P . .
O11W O 0.3783(19) 0.2585(18) 0.5075(16) 0.0839(11) Uiso 0.6667 1 d . U P . .
O12W O 0.8452(13) 0.3370(12) 0.4440(11) 0.0839(11) Uiso 1 1 d . U . . .
O13W O 0.712(4) 0.517(3) 0.429(3) 0.0839(11) Uiso 0.3333 1 d . U P . .
O14W O 0.7416(13) 0.8776(13) 0.4177(12) 0.0839(11) Uiso 1 1 d . U . . .
O15W O 0.2916(13) 0.6295(12) 0.3926(11) 0.0839(11) Uiso 1 1 d . U . . .
O16W O 0.5006(16) 0.7119(15) 0.4991(14) 0.0839(11) Uiso 0.8 1 d . U P . .
O17W O 0.743(2) 0.806(2) 0.648(2) 0.0839(11) Uiso 0.5 1 d . U P . .
O18W O 0.282(5) 0.783(5) 0.334(4) 0.0839(11) Uiso 0.25 1 d . U P . .
O19W O 0.2405(16) 0.7203(15) 0.2593(14) 0.0839(11) Uiso 0.8 1 d . U P . .
O20W O 0.0956(19) 0.6280(18) 0.1068(16) 0.0839(11) Uiso 0.6667 1 d . U P . .
O21W O 0.2064(19) 0.6550(18) -0.0249(16) 0.0839(11) Uiso 0.6667 1 d . U P . .
O23W O 0.301(2) 0.950(2) 0.424(2) 0.0839(11) Uiso 0.5 1 d . U P . .
O24W O 0.011(2) 0.925(2) 0.242(2) 0.0839(11) Uiso 0.5 1 d . U P . .
O25W O 0.176(4) 0.665(3) 0.869(3) 0.0839(11) Uiso 0.3333 1 d . U P . .
O26W O 0.037(3) 0.617(2) 0.816(2) 0.0839(11) Uiso 0.5 1 d . U P . .
O27W O 0.0304(13) 0.4809(13) 0.9350(11) 0.0839(11) Uiso 1 1 d . U . . .
O29W O 0.7154(16) 0.7856(15) 0.9153(14) 0.0839(11) Uiso 0.8 1 d . U P . .
O30W O 0.9122(17) 0.9660(16) 0.9822(15) 0.0839(11) Uiso 0.75 1 d . U P . .
O31W O 0.9706(17) 0.7477(16) 0.8857(15) 0.0839(11) Uiso 0.75 1 d . U P . .
O32W O 0.8186(19) 0.8166(17) 0.8233(16) 0.0839(11) Uiso 0.6667 1 d . U P . .
O33W O 0.876(3) 0.848(2) 0.084(2) 0.0839(11) Uiso 0.5 1 d . U P . .
O34W O 0.9526(13) 0.7131(13) 0.0309(11) 0.0839(11) Uiso 1 1 d . U . . .
O35W O 0.111(4) 0.801(3) 0.322(3) 0.0839(11) Uiso 0.3333 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C5 1.447(17) . ?
O1 H1 0.8400 . ?
O2 C10 1.436(16) . ?
O2 H2 0.8400 . ?
O3 C11 1.430(18) . ?
O3 H3 0.8400 . ?
O4 C16 1.412(18) . ?
O4 H4 0.8400 . ?
O5 C17 1.441(17) . ?
O5 H5 0.8400 . ?
O6 C22 1.409(17) . ?
O6 H6 0.8400 . ?
O7 C23 1.460(18) . ?
O7 H7 0.8400 . ?
O8 C28 1.413(14) . ?
O8 H8 0.8400 . ?
O9 C29 1.444(17) . ?
O9 H9 0.8400 . ?
O10 C34 1.447(15) . ?
O10 H10 0.8400 . ?
O11 C35 1.437(16) . ?
O11 H11 0.8400 . ?
O12 C40 1.422(17) . ?
O12 H12 0.8400 . ?
O13 C41 1.484(18) . ?
O13 H13 0.8400 . ?
O14 C4 1.458(17) . ?
O14 H14 0.8400 . ?
O15 C6 1.402(16) . ?
O15 C9 1.437(18) . ?
O16 C12 1.436(17) . ?
O16 C15 1.458(18) . ?
O17 C18 1.439(16) . ?
O17 C21 1.447(16) . ?
O18 C24 1.432(18) . ?
O18 C27 1.440(15) . ?
O19 C30 1.409(15) . ?
O19 C33 1.465(14) . ?
O20 C36 1.395(16) . ?
O20 C39 1.432(16) . ?
O21 C42 1.409(19) . ?
O21 C3 1.432(16) . ?
O22 C6 1.388(17) . ?
O22 C2 1.447(16) . ?
O23 C12 1.418(18) . ?
O23 C8 1.43(2) . ?
O24 C18 1.387(17) . ?
O24 C14 1.448(16) . ?
O25 C24 1.410(18) . ?
O25 C20 1.461(15) . ?
O26 C30 1.417(16) . ?
O26 C26 1.424(18) . ?
O27 C32 1.437(14) . ?
O27 C36 1.443(16) . ?
O28 C42 1.376(19) . ?
O28 C38 1.430(19) . ?
O29 C7 1.44(3) . ?
O29 H29 0.8400 . ?
O30 C13 1.443(17) . ?
O30 H30 0.8400 . ?
O31 C19 1.55(3) . ?
O31 H31 0.8400 . ?
O32 C25 1.47(2) . ?
O32 H32 0.8400 . ?
O33 C31 1.465(17) . ?
O33 H33 0.8400 . ?
O35 C1 1.393(19) . ?
O35 H35 0.8400 . ?
O36 C47 1.379(17) . ?
O36 H36 0.8400 . ?
O37 C52 1.439(17) . ?
O37 H37 0.8400 . ?
O38 C53 1.447(17) . ?
O38 H38 0.8400 . ?
O39 C58 1.459(17) . ?
O39 H39 0.8400 . ?
O40 C59 1.408(17) . ?
O40 H40 0.8400 . ?
O41 C64 1.413(15) . ?
O41 H41 0.8400 . ?
O42 C65 1.416(17) . ?
O42 H42 0.8400 . ?
O43 C70 1.403(15) . ?
O43 H43 0.8400 . ?
O44 C71 1.414(16) . ?
O44 H44 0.8400 . ?
O45 C76 1.404(16) . ?
O45 H45 0.8400 . ?
O46 C77 1.467(17) . ?
O46 H46 0.8400 . ?
O47 C82 1.437(16) . ?
O47 H47 0.8400 . ?
O48 C83 1.395(17) . ?
O48 H48 0.8400 . ?
O49 C46 1.472(18) . ?
O49 H49 0.8400 . ?
O50 C51 1.400(17) . ?
O50 C48 1.428(17) . ?
O51 C54 1.434(19) . ?
O51 C57 1.449(17) . ?
O52 C60 1.420(16) . ?
O52 C63 1.438(16) . ?
O53 C69 1.439(15) . ?
O53 C66 1.451(17) . ?
O54 C72 1.440(17) . ?
O54 C75 1.465(15) . ?
O55 C78 1.384(14) . ?
O55 C81 1.432(17) . ?
O56 C84 1.434(17) . ?
O56 C45 1.435(15) . ?
O57 C43 1.484(18) . ?
O57 H57 0.8400 . ?
O58 C49 1.37(3) . ?
O58 H58 0.8400 . ?
O59 C55 1.396(17) . ?
O59 H59 0.8400 . ?
O60 C61 1.415(17) . ?
O60 H60 0.8400 . ?
O61 C67 1.44(2) . ?
O61 H61 0.8400 . ?
O62 C73 1.438(16) . ?
O62 H62 0.8400 . ?
O64 C84 1.375(19) . ?
O64 C80 1.432(17) . ?
O65 C48 1.410(18) . ?
O65 C44 1.471(15) . ?
O66 C54 1.442(19) . ?
O66 C50 1.466(19) . ?
O67 C56 1.432(17) . ?
O67 C60 1.432(16) . ?
O68 C66 1.430(16) . ?
O68 C62 1.464(16) . ?
O69 C68 1.390(17) . ?
O69 C72 1.405(16) . ?
O70 C74 1.425(15) . ?
O70 C78 1.447(16) . ?
C1 C2 1.51(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.515(19) . ?
C2 H2A 1.0000 . ?
C3 C4 1.513(18) . ?
C3 H3A 1.0000 . ?
C4 C5 1.529(19) . ?
C4 H4A 1.0000 . ?
C5 C6 1.56(2) . ?
C5 H5A 1.0000 . ?
C6 H6A 1.0000 . ?
C7 C8 1.52(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.47(2) . ?
C8 H8A 1.0000 . ?
C9 C10 1.524(19) . ?
C9 H9A 1.0000 . ?
C10 C11 1.52(2) . ?
C10 H10A 1.0000 . ?
C11 C12 1.51(2) . ?
C11 H11A 1.0000 . ?
C12 H12A 1.0000 . ?
C13 C14 1.508(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.539(19) . ?
C14 H14A 1.0000 . ?
C15 C16 1.51(2) . ?
C15 H15A 1.0000 . ?
C16 C17 1.46(2) . ?
C16 H16A 1.0000 . ?
C17 C18 1.50(2) . ?
C17 H17A 1.0000 . ?
C18 H18A 1.0000 . ?
C19 C20 1.48(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.52(2) . ?
C20 H20A 1.0000 . ?
C21 C22 1.49(2) . ?
C21 H21A 1.0000 . ?
C22 C23 1.53(2) . ?
C22 H22A 1.0000 . ?
C23 C24 1.50(2) . ?
C23 H23A 1.0000 . ?
C24 H24A 1.0000 . ?
C25 C26 1.47(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.552(19) . ?
C26 H26A 1.0000 . ?
C27 C28 1.522(17) . ?
C27 H27A 1.0000 . ?
C28 C29 1.511(19) . ?
C28 H28A 1.0000 . ?
C29 C30 1.494(19) . ?
C29 H29A 1.0000 . ?
C30 H30A 1.0000 . ?
C31 C32 1.502(18) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.521(16) . ?
C32 H32A 1.0000 . ?
C33 C34 1.512(17) . ?
C33 H33A 1.0000 . ?
C34 C35 1.496(18) . ?
C34 H34A 1.0000 . ?
C35 C36 1.527(18) . ?
C35 H35A 1.0000 . ?
C36 H36A 1.0000 . ?
C37A C38 1.49(3) . ?
C37A O34A 1.56(3) . ?
C37A H37X 0.9900 . ?
C37A H37Y 0.9900 . ?
O34A H34 0.8400 . ?
C37B C38 1.49(3) . ?
C37B O34B 1.55(4) . ?
C37B H37Z 0.9900 . ?
C37B H37W 0.9900 . ?
O34B H34B 0.8400 . ?
C38 C39 1.51(2) . ?
C38 H38A 1.0000 . ?
C39 C40 1.52(2) . ?
C39 H39A 1.0000 . ?
C40 C41 1.51(2) . ?
C40 H40A 1.0000 . ?
C41 C42 1.47(2) . ?
C41 H41A 1.0000 . ?
C42 H42A 1.0000 . ?
C43 C44 1.46(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.567(19) . ?
C44 H44A 1.0000 . ?
C45 C46 1.53(2) . ?
C45 H45A 1.0000 . ?
C46 C47 1.49(2) . ?
C46 H46A 1.0000 . ?
C47 C48 1.50(2) . ?
C47 H47A 1.0000 . ?
C48 H48A 1.0000 . ?
C49 C50 1.48(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.51(2) . ?
C50 H50A 1.0000 . ?
C51 C52 1.52(2) . ?
C51 H51A 1.0000 . ?
C52 C53 1.51(2) . ?
C52 H52A 1.0000 . ?
C53 C54 1.47(2) . ?
C53 H53A 1.0000 . ?
C54 H54A 1.0000 . ?
C55 C56 1.54(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.56(2) . ?
C56 H56A 1.0000 . ?
C57 C58 1.518(19) . ?
C57 H57A 1.0000 . ?
C58 C59 1.44(2) . ?
C58 H58A 1.0000 . ?
C59 C60 1.471(19) . ?
C59 H59A 1.0000 . ?
C60 H60A 1.0000 . ?
C61 C62 1.54(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.53(2) . ?
C62 H62A 1.0000 . ?
C63 C64 1.501(19) . ?
C63 H63A 1.0000 . ?
C64 C65 1.494(18) . ?
C64 H64A 1.0000 . ?
C65 C66 1.49(2) . ?
C65 H65A 1.0000 . ?
C66 H66A 1.0000 . ?
C67 C68 1.51(2) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.559(18) . ?
C68 H68A 1.0000 . ?
C69 C70 1.506(18) . ?
C69 H69A 1.0000 . ?
C70 C71 1.499(18) . ?
C70 H70A 1.0000 . ?
C71 C72 1.572(18) . ?
C71 H71A 1.0000 . ?
C72 H72A 1.0000 . ?
C73 C74 1.527(18) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.564(17) . ?
C74 H74A 1.0000 . ?
C75 C76 1.499(18) . ?
C75 H75A 1.0000 . ?
C76 C77 1.517(19) . ?
C76 H76A 1.0000 . ?
C77 C78 1.534(18) . ?
C77 H77A 1.0000 . ?
C78 H78A 1.0000 . ?
C79A O63A 1.30(3) . ?
C79A C80 1.61(2) . ?
C79A H79X 0.9900 . ?
C79A H79Y 0.9900 . ?
O63A H63X 0.8400 . ?
C79B O63B 1.55(4) . ?
C79B C80 1.61(2) . ?
C79B H79Z 0.9900 . ?
C79B H79W 0.9900 . ?
O63B H63B 0.8400 . ?
C80 C81 1.49(2) . ?
C80 H80A 1.0000 . ?
C81 C82 1.547(19) . ?
C81 H81A 1.0000 . ?
C82 C83 1.475(19) . ?
C82 H82A 1.0000 . ?
C83 C84 1.52(2) . ?
C83 H83A 1.0000 . ?
C84 H84A 1.0000 . ?
O200 N200 1.401(14) . ?
N200 C200 1.3900 . ?
N200 C204 1.3900 . ?
C200 C201 1.3900 . ?
C200 H200 0.9500 . ?
C201 C202 1.3900 . ?
C201 H201 0.9500 . ?
C202 C203 1.3900 . ?
C202 C205 1.468(14) . ?
C203 C204 1.3900 . ?
C203 H203 0.9500 . ?
C204 H204 0.9500 . ?
C205 C206 1.3900 . ?
C205 C210 1.3900 . ?
C206 C207 1.3900 . ?
C206 H206 0.9500 . ?
C207 C208 1.3900 . ?
C207 H207 0.9500 . ?
C208 C209 1.3900 . ?
C208 H208 0.9500 . ?
C209 C210 1.3900 . ?
C209 H209 0.9500 . ?
C210 H210 0.9500 . ?
O100 N100 1.402(14) . ?
N100 C104 1.3908(13) . ?
N100 C100 1.3911(13) . ?
C100 C101 1.3906(13) . ?
C100 H100 0.9500 . ?
C101 C102 1.3917(12) . ?
C101 H101 0.9500 . ?
C102 C103 1.3911(12) . ?
C102 C105 1.469(14) . ?
C103 C104 1.3909(13) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 C110 1.3905(13) . ?
C105 C106 1.3911(12) . ?
C106 C107 1.3908(14) . ?
C106 H106 0.9500 . ?
C107 C108 1.3909(13) . ?
C107 H107 0.9500 . ?
C108 C109 1.3907(12) . ?
C108 H108 0.9500 . ?
C109 C110 1.3904(13) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
O18W O19W 1.33(7) . ?
O21W O25W 1.82(5) 1_554 ?
O25W O21W 1.82(5) 1_556 ?

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
C5 O1 H1 109.5 . . ?
C10 O2 H2 109.5 . . ?
C11 O3 H3 109.5 . . ?
C16 O4 H4 109.5 . . ?
C17 O5 H5 109.5 . . ?
C22 O6 H6 109.5 . . ?
C23 O7 H7 109.5 . . ?
C28 O8 H8 109.5 . . ?
C29 O9 H9 109.5 . . ?
C34 O10 H10 109.5 . . ?
C35 O11 H11 109.5 . . ?
C40 O12 H12 109.5 . . ?
C41 O13 H13 109.5 . . ?
C4 O14 H14 109.5 . . ?
C6 O15 C9 117.5(11) . . ?
C12 O16 C15 117.1(11) . . ?
C18 O17 C21 119.7(10) . . ?
C24 O18 C27 118.1(10) . . ?
C30 O19 C33 115.7(10) . . ?
C36 O20 C39 117.0(9) . . ?
C42 O21 C3 119.2(10) . . ?
C6 O22 C2 115.4(10) . . ?
C12 O23 C8 115.3(11) . . ?
C18 O24 C14 114.6(10) . . ?
C24 O25 C20 114.9(10) . . ?
C30 O26 C26 113.8(10) . . ?
C32 O27 C36 114.4(9) . . ?
C42 O28 C38 113.7(11) . . ?
C7 O29 H29 109.5 . . ?
C13 O30 H30 109.5 . . ?
C19 O31 H31 109.5 . . ?
C25 O32 H32 109.5 . . ?
C31 O33 H33 109.5 . . ?
C1 O35 H35 109.5 . . ?
C47 O36 H36 109.5 . . ?
C52 O37 H37 109.5 . . ?
C53 O38 H38 109.5 . . ?
C58 O39 H39 109.5 . . ?
C59 O40 H40 109.5 . . ?
C64 O41 H41 109.5 . . ?
C65 O42 H42 109.5 . . ?
C70 O43 H43 109.5 . . ?
C71 O44 H44 109.5 . . ?
C76 O45 H45 109.5 . . ?
C77 O46 H46 109.5 . . ?
C82 O47 H47 109.5 . . ?
C83 O48 H48 109.5 . . ?
C46 O49 H49 109.5 . . ?
C51 O50 C48 118.6(11) . . ?
C54 O51 C57 115.4(11) . . ?
C60 O52 C63 119.4(10) . . ?
C69 O53 C66 116.7(9) . . ?
C72 O54 C75 114.2(10) . . ?
C78 O55 C81 116.5(9) . . ?
C84 O56 C45 119.4(10) . . ?
C43 O57 H57 109.5 . . ?
C49 O58 H58 109.5 . . ?
C55 O59 H59 109.5 . . ?
C61 O60 H60 109.5 . . ?
C67 O61 H61 109.5 . . ?
C73 O62 H62 109.5 . . ?
C84 O64 C80 111.6(10) . . ?
C48 O65 C44 117.8(10) . . ?
C54 O66 C50 115.0(11) . . ?
C56 O67 C60 113.0(10) . . ?
C66 O68 C62 116.2(10) . . ?
C68 O69 C72 117.1(10) . . ?
C74 O70 C78 113.9(9) . . ?
O35 C1 C2 110.7(13) . . ?
O35 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
O35 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
O22 C2 C1 108.5(11) . . ?
O22 C2 C3 112.1(10) . . ?
C1 C2 C3 112.8(12) . . ?
O22 C2 H2A 107.7 . . ?
C1 C2 H2A 107.7 . . ?
C3 C2 H2A 107.7 . . ?
O21 C3 C4 107.5(11) . . ?
O21 C3 C2 110.0(11) . . ?
C4 C3 C2 111.2(11) . . ?
O21 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
O14 C4 C3 108.1(10) . . ?
O14 C4 C5 108.3(11) . . ?
C3 C4 C5 110.3(11) . . ?
O14 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
C5 C4 H4A 110.1 . . ?
O1 C5 C4 111.2(10) . . ?
O1 C5 C6 107.5(12) . . ?
C4 C5 C6 106.8(11) . . ?
O1 C5 H5A 110.4 . . ?
C4 C5 H5A 110.4 . . ?
C6 C5 H5A 110.4 . . ?
O22 C6 O15 112.2(11) . . ?
O22 C6 C5 109.9(12) . . ?
O15 C6 C5 109.0(10) . . ?
O22 C6 H6A 108.5 . . ?
O15 C6 H6A 108.5 . . ?
C5 C6 H6A 108.5 . . ?
O29 C7 C8 111.4(14) . . ?
O29 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
O29 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
O23 C8 C9 111.0(13) . . ?
O23 C8 C7 104.2(13) . . ?
C9 C8 C7 113.1(14) . . ?
O23 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
O15 C9 C8 109.9(12) . . ?
O15 C9 C10 107.0(11) . . ?
C8 C9 C10 110.2(12) . . ?
O15 C9 H9A 109.9 . . ?
C8 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
O2 C10 C9 110.8(11) . . ?
O2 C10 C11 109.9(11) . . ?
C9 C10 C11 108.2(12) . . ?
O2 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
O3 C11 C12 111.0(12) . . ?
O3 C11 C10 110.7(12) . . ?
C12 C11 C10 109.7(12) . . ?
O3 C11 H11A 108.5 . . ?
C12 C11 H11A 108.5 . . ?
C10 C11 H11A 108.5 . . ?
O23 C12 O16 109.5(11) . . ?
O23 C12 C11 110.1(12) . . ?
O16 C12 C11 108.1(12) . . ?
O23 C12 H12A 109.7 . . ?
O16 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
O30 C13 C14 109.5(10) . . ?
O30 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
O30 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
O24 C14 C13 105.2(10) . . ?
O24 C14 C15 108.2(10) . . ?
C13 C14 C15 112.4(11) . . ?
O24 C14 H14A 110.3 . . ?
C13 C14 H14A 110.3 . . ?
C15 C14 H14A 110.3 . . ?
O16 C15 C16 107.7(12) . . ?
O16 C15 C14 107.2(11) . . ?
C16 C15 C14 111.7(12) . . ?
O16 C15 H15A 110.0 . . ?
C16 C15 H15A 110.0 . . ?
C14 C15 H15A 110.0 . . ?
O4 C16 C17 111.8(14) . . ?
O4 C16 C15 110.9(12) . . ?
C17 C16 C15 109.4(13) . . ?
O4 C16 H16A 108.2 . . ?
C17 C16 H16A 108.2 . . ?
C15 C16 H16A 108.2 . . ?
O5 C17 C16 111.9(13) . . ?
O5 C17 C18 111.5(12) . . ?
C16 C17 C18 111.3(12) . . ?
O5 C17 H17A 107.3 . . ?
C16 C17 H17A 107.3 . . ?
C18 C17 H17A 107.3 . . ?
O24 C18 O17 112.0(11) . . ?
O24 C18 C17 111.4(11) . . ?
O17 C18 C17 104.9(11) . . ?
O24 C18 H18A 109.5 . . ?
O17 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C20 C19 O31 105.0(15) . . ?
C20 C19 H19A 110.7 . . ?
O31 C19 H19A 110.7 . . ?
C20 C19 H19B 110.7 . . ?
O31 C19 H19B 110.7 . . ?
H19A C19 H19B 108.8 . . ?
O25 C20 C19 106.8(13) . . ?
O25 C20 C21 109.1(11) . . ?
C19 C20 C21 113.0(14) . . ?
O25 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
O17 C21 C22 106.8(11) . . ?
O17 C21 C20 106.2(11) . . ?
C22 C21 C20 112.7(12) . . ?
O17 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
C20 C21 H21A 110.3 . . ?
O6 C22 C21 112.2(12) . . ?
O6 C22 C23 109.6(11) . . ?
C21 C22 C23 106.1(12) . . ?
O6 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22A 109.6 . . ?
O7 C23 C24 110.8(11) . . ?
O7 C23 C22 109.5(11) . . ?
C24 C23 C22 111.8(11) . . ?
O7 C23 H23A 108.2 . . ?
C24 C23 H23A 108.2 . . ?
C22 C23 H23A 108.2 . . ?
O25 C24 O18 108.8(11) . . ?
O25 C24 C23 109.5(12) . . ?
O18 C24 C23 109.9(12) . . ?
O25 C24 H24A 109.5 . . ?
O18 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
O32 C25 C26 113.4(14) . . ?
O32 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
O32 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
O26 C26 C25 104.8(12) . . ?
O26 C26 C27 110.0(11) . . ?
C25 C26 C27 112.2(12) . . ?
O26 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
C27 C26 H26A 109.9 . . ?
O18 C27 C28 108.1(10) . . ?
O18 C27 C26 108.5(10) . . ?
C28 C27 C26 110.7(10) . . ?
O18 C27 H27A 109.9 . . ?
C28 C27 H27A 109.9 . . ?
C26 C27 H27A 109.9 . . ?
O8 C28 C29 115.0(11) . . ?
O8 C28 C27 109.3(10) . . ?
C29 C28 C27 106.2(10) . . ?
O8 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28A 108.7 . . ?
O9 C29 C30 110.1(11) . . ?
O9 C29 C28 109.9(11) . . ?
C30 C29 C28 112.8(11) . . ?
O9 C29 H29A 108.0 . . ?
C30 C29 H29A 108.0 . . ?
C28 C29 H29A 108.0 . . ?
O19 C30 O26 110.4(10) . . ?
O19 C30 C29 108.4(11) . . ?
O26 C30 C29 110.2(10) . . ?
O19 C30 H30A 109.3 . . ?
O26 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
O33 C31 C32 108.9(11) . . ?
O33 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
O33 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
O27 C32 C31 108.2(10) . . ?
O27 C32 C33 110.6(10) . . ?
C31 C32 C33 113.8(11) . . ?
O27 C32 H32A 108.0 . . ?
C31 C32 H32A 108.0 . . ?
C33 C32 H32A 108.0 . . ?
O19 C33 C34 106.4(9) . . ?
O19 C33 C32 108.7(9) . . ?
C34 C33 C32 111.4(10) . . ?
O19 C33 H33A 110.1 . . ?
C34 C33 H33A 110.1 . . ?
C32 C33 H33A 110.1 . . ?
O10 C34 C35 108.6(10) . . ?
O10 C34 C33 113.1(10) . . ?
C35 C34 C33 109.3(10) . . ?
O10 C34 H34A 108.6 . . ?
C35 C34 H34A 108.6 . . ?
C33 C34 H34A 108.6 . . ?
O11 C35 C34 113.1(11) . . ?
O11 C35 C36 107.8(10) . . ?
C34 C35 C36 111.0(11) . . ?
O11 C35 H35A 108.3 . . ?
C34 C35 H35A 108.3 . . ?
C36 C35 H35A 108.3 . . ?
O20 C36 O27 110.5(10) . . ?
O20 C36 C35 108.6(10) . . ?
O27 C36 C35 107.1(10) . . ?
O20 C36 H36A 110.2 . . ?
O27 C36 H36A 110.2 . . ?
C35 C36 H36A 110.2 . . ?
C38 C37A O34A 107.9(17) . . ?
C38 C37A H37X 110.1 . . ?
O34A C37A H37X 110.1 . . ?
C38 C37A H37Y 110.1 . . ?
O34A C37A H37Y 110.1 . . ?
H37X C37A H37Y 108.4 . . ?
C37A O34A H34 109.5 . . ?
C38 C37B O34B 108(2) . . ?
C38 C37B H37Z 110.1 . . ?
O34B C37B H37Z 110.1 . . ?
C38 C37B H37W 110.1 . . ?
O34B C37B H37W 110.1 . . ?
H37Z C37B H37W 108.4 . . ?
C37B O34B H34B 109.5 . . ?
O28 C38 C37B 107.9(13) . . ?
O28 C38 C37A 107.9(13) . . ?
O28 C38 C39 108.7(13) . . ?
C37B C38 C39 112.4(15) . . ?
C37A C38 C39 112.4(15) . . ?
O28 C38 H38A 109.3 . . ?
C37A C38 H38A 109.3 . . ?
C39 C38 H38A 109.3 . . ?
O20 C39 C38 109.4(12) . . ?
O20 C39 C40 105.6(11) . . ?
C38 C39 C40 113.2(12) . . ?
O20 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
O12 C40 C41 111.3(12) . . ?
O12 C40 C39 111.3(11) . . ?
C41 C40 C39 105.3(11) . . ?
O12 C40 H40A 109.6 . . ?
C41 C40 H40A 109.6 . . ?
C39 C40 H40A 109.6 . . ?
C42 C41 O13 111.7(13) . . ?
C42 C41 C40 110.3(13) . . ?
O13 C41 C40 109.9(11) . . ?
C42 C41 H41A 108.3 . . ?
O13 C41 H41A 108.3 . . ?
C40 C41 H41A 108.3 . . ?
O28 C42 O21 111.8(13) . . ?
O28 C42 C41 112.0(14) . . ?
O21 C42 C41 109.9(11) . . ?
O28 C42 H42A 107.6 . . ?
O21 C42 H42A 107.6 . . ?
C41 C42 H42A 107.6 . . ?
C44 C43 O57 110.0(11) . . ?
C44 C43 H43A 109.7 . . ?
O57 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
O57 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
C43 C44 O65 110.6(11) . . ?
C43 C44 C45 113.9(12) . . ?
O65 C44 C45 108.6(10) . . ?
C43 C44 H44A 107.9 . . ?
O65 C44 H44A 107.9 . . ?
C45 C44 H44A 107.9 . . ?
O56 C45 C46 108.7(11) . . ?
O56 C45 C44 107.3(10) . . ?
C46 C45 C44 112.6(11) . . ?
O56 C45 H45A 109.4 . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45A 109.4 . . ?
O49 C46 C47 110.8(12) . . ?
O49 C46 C45 105.9(11) . . ?
C47 C46 C45 112.7(12) . . ?
O49 C46 H46A 109.1 . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46A 109.1 . . ?
O36 C47 C46 112.4(12) . . ?
O36 C47 C48 114.4(13) . . ?
C46 C47 C48 109.4(13) . . ?
O36 C47 H47A 106.7 . . ?
C46 C47 H47A 106.7 . . ?
C48 C47 H47A 106.7 . . ?
O65 C48 O50 111.1(12) . . ?
O65 C48 C47 112.2(12) . . ?
O50 C48 C47 106.4(11) . . ?
O65 C48 H48A 109.1 . . ?
O50 C48 H48A 109.1 . . ?
C47 C48 H48A 109.1 . . ?
O58 C49 C50 113.3(17) . . ?
O58 C49 H49A 108.9 . . ?
C50 C49 H49A 108.9 . . ?
O58 C49 H49B 108.9 . . ?
C50 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
O66 C50 C49 105.7(13) . . ?
O66 C50 C51 109.1(12) . . ?
C49 C50 C51 114.0(14) . . ?
O66 C50 H50A 109.3 . . ?
C49 C50 H50A 109.3 . . ?
C51 C50 H50A 109.3 . . ?
O50 C51 C50 110.1(12) . . ?
O50 C51 C52 109.7(11) . . ?
C50 C51 C52 111.8(12) . . ?
O50 C51 H51A 108.4 . . ?
C50 C51 H51A 108.4 . . ?
C52 C51 H51A 108.4 . . ?
O37 C52 C53 112.8(12) . . ?
O37 C52 C51 109.8(12) . . ?
C53 C52 C51 108.4(11) . . ?
O37 C52 H52A 108.6 . . ?
C53 C52 H52A 108.6 . . ?
C51 C52 H52A 108.6 . . ?
O38 C53 C54 109.9(12) . . ?
O38 C53 C52 110.2(11) . . ?
C54 C53 C52 114.1(12) . . ?
O38 C53 H53A 107.4 . . ?
C54 C53 H53A 107.4 . . ?
C52 C53 H53A 107.4 . . ?
O51 C54 O66 109.1(12) . . ?
O51 C54 C53 108.3(12) . . ?
O66 C54 C53 109.0(13) . . ?
O51 C54 H54A 110.1 . . ?
O66 C54 H54A 110.1 . . ?
C53 C54 H54A 110.1 . . ?
O59 C55 C56 110.6(11) . . ?
O59 C55 H55A 109.5 . . ?
C56 C55 H55A 109.5 . . ?
O59 C55 H55B 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
O67 C56 C55 105.3(11) . . ?
O67 C56 C57 110.8(11) . . ?
C55 C56 C57 111.6(13) . . ?
O67 C56 H56A 109.7 . . ?
C55 C56 H56A 109.7 . . ?
C57 C56 H56A 109.7 . . ?
O51 C57 C58 109.8(11) . . ?
O51 C57 C56 108.2(10) . . ?
C58 C57 C56 109.6(12) . . ?
O51 C57 H57A 109.8 . . ?
C58 C57 H57A 109.8 . . ?
C56 C57 H57A 109.8 . . ?
C59 C58 O39 111.3(11) . . ?
C59 C58 C57 111.8(11) . . ?
O39 C58 C57 108.8(11) . . ?
C59 C58 H58A 108.3 . . ?
O39 C58 H58A 108.3 . . ?
C57 C58 H58A 108.3 . . ?
O40 C59 C58 112.8(12) . . ?
O40 C59 C60 110.9(12) . . ?
C58 C59 C60 109.1(11) . . ?
O40 C59 H59A 108.0 . . ?
C58 C59 H59A 108.0 . . ?
C60 C59 H59A 108.0 . . ?
O52 C60 O67 110.0(10) . . ?
O52 C60 C59 109.2(11) . . ?
O67 C60 C59 113.6(11) . . ?
O52 C60 H60A 108.0 . . ?
O67 C60 H60A 108.0 . . ?
C59 C60 H60A 108.0 . . ?
O60 C61 C62 109.9(12) . . ?
O60 C61 H61A 109.7 . . ?
C62 C61 H61A 109.7 . . ?
O60 C61 H61B 109.7 . . ?
C62 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
O68 C62 C63 110.5(11) . . ?
O68 C62 C61 106.8(11) . . ?
C63 C62 C61 111.8(12) . . ?
O68 C62 H62A 109.2 . . ?
C63 C62 H62A 109.2 . . ?
C61 C62 H62A 109.2 . . ?
O52 C63 C64 107.6(11) . . ?
O52 C63 C62 107.0(11) . . ?
C64 C63 C62 111.4(11) . . ?
O52 C63 H63A 110.2 . . ?
C64 C63 H63A 110.2 . . ?
C62 C63 H63A 110.2 . . ?
O41 C64 C65 111.3(10) . . ?
O41 C64 C63 110.4(10) . . ?
C65 C64 C63 110.7(11) . . ?
O41 C64 H64A 108.1 . . ?
C65 C64 H64A 108.1 . . ?
C63 C64 H64A 108.1 . . ?
O42 C65 C66 112.5(11) . . ?
O42 C65 C64 113.3(11) . . ?
C66 C65 C64 113.0(11) . . ?
O42 C65 H65A 105.8 . . ?
C66 C65 H65A 105.8 . . ?
C64 C65 H65A 105.8 . . ?
O68 C66 O53 107.1(10) . . ?
O68 C66 C65 109.8(10) . . ?
O53 C66 C65 106.8(11) . . ?
O68 C66 H66A 111.0 . . ?
O53 C66 H66A 111.0 . . ?
C65 C66 H66A 111.0 . . ?
O61 C67 C68 112.5(13) . . ?
O61 C67 H67A 109.1 . . ?
C68 C67 H67A 109.1 . . ?
O61 C67 H67B 109.1 . . ?
C68 C67 H67B 109.1 . . ?
H67A C67 H67B 107.8 . . ?
O69 C68 C67 104.3(12) . . ?
O69 C68 C69 112.0(11) . . ?
C67 C68 C69 110.9(12) . . ?
O69 C68 H68A 109.8 . . ?
C67 C68 H68A 109.8 . . ?
C69 C68 H68A 109.8 . . ?
O53 C69 C70 108.3(10) . . ?
O53 C69 C68 109.6(11) . . ?
C70 C69 C68 109.2(10) . . ?
O53 C69 H69A 109.9 . . ?
C70 C69 H69A 109.9 . . ?
C68 C69 H69A 109.9 . . ?
O43 C70 C71 111.2(11) . . ?
O43 C70 C69 109.3(9) . . ?
C71 C70 C69 109.1(11) . . ?
O43 C70 H70A 109.1 . . ?
C71 C70 H70A 109.1 . . ?
C69 C70 H70A 109.1 . . ?
O44 C71 C70 110.9(11) . . ?
O44 C71 C72 109.1(10) . . ?
C70 C71 C72 110.0(11) . . ?
O44 C71 H71A 108.9 . . ?
C70 C71 H71A 108.9 . . ?
C72 C71 H71A 108.9 . . ?
O69 C72 O54 109.9(11) . . ?
O69 C72 C71 109.3(11) . . ?
O54 C72 C71 107.3(10) . . ?
O69 C72 H72A 110.1 . . ?
O54 C72 H72A 110.1 . . ?
C71 C72 H72A 110.1 . . ?
O62 C73 C74 110.3(10) . . ?
O62 C73 H73A 109.6 . . ?
C74 C73 H73A 109.6 . . ?
O62 C73 H73B 109.6 . . ?
C74 C73 H73B 109.6 . . ?
H73A C73 H73B 108.1 . . ?
O70 C74 C73 106.7(9) . . ?
O70 C74 C75 110.5(10) . . ?
C73 C74 C75 112.8(10) . . ?
O70 C74 H74A 108.9 . . ?
C73 C74 H74A 108.9 . . ?
C75 C74 H74A 108.9 . . ?
O54 C75 C76 107.2(9) . . ?
O54 C75 C74 107.3(10) . . ?
C76 C75 C74 111.2(11) . . ?
O54 C75 H75A 110.3 . . ?
C76 C75 H75A 110.3 . . ?
C74 C75 H75A 110.3 . . ?
O45 C76 C75 111.8(11) . . ?
O45 C76 C77 108.7(11) . . ?
C75 C76 C77 106.4(10) . . ?
O45 C76 H76A 110.0 . . ?
C75 C76 H76A 110.0 . . ?
C77 C76 H76A 110.0 . . ?
O46 C77 C76 110.4(11) . . ?
O46 C77 C78 109.4(10) . . ?
C76 C77 C78 112.1(11) . . ?
O46 C77 H77A 108.3 . . ?
C76 C77 H77A 108.3 . . ?
C78 C77 H77A 108.3 . . ?
O55 C78 O70 112.7(10) . . ?
O55 C78 C77 108.4(10) . . ?
O70 C78 C77 105.3(10) . . ?
O55 C78 H78A 110.1 . . ?
O70 C78 H78A 110.1 . . ?
C77 C78 H78A 110.1 . . ?
O63A C79A C80 110.3(18) . . ?
O63A C79A H79X 109.6 . . ?
C80 C79A H79X 109.6 . . ?
O63A C79A H79Y 109.6 . . ?
C80 C79A H79Y 109.6 . . ?
H79X C79A H79Y 108.1 . . ?
C79A O63A H63X 109.5 . . ?
O63B C79B C80 106(2) . . ?
O63B C79B H79Z 110.4 . . ?
C80 C79B H79Z 110.4 . . ?
O63B C79B H79W 110.4 . . ?
C80 C79B H79W 110.4 . . ?
H79Z C79B H79W 108.6 . . ?
C79B O63B H63B 109.5 . . ?
O64 C80 C81 110.3(12) . . ?
O64 C80 C79A 105.3(12) . . ?
C81 C80 C79A 109.6(13) . . ?
O64 C80 C79B 105.3(12) . . ?
C81 C80 C79B 109.6(13) . . ?
O64 C80 H80A 110.5 . . ?
C81 C80 H80A 110.5 . . ?
C79A C80 H80A 110.5 . . ?
O55 C81 C80 111.0(11) . . ?
O55 C81 C82 107.2(11) . . ?
C80 C81 C82 109.9(12) . . ?
O55 C81 H81A 109.6 . . ?
C80 C81 H81A 109.6 . . ?
C82 C81 H81A 109.6 . . ?
O47 C82 C83 112.4(11) . . ?
O47 C82 C81 109.5(11) . . ?
C83 C82 C81 109.0(11) . . ?
O47 C82 H82A 108.6 . . ?
C83 C82 H82A 108.6 . . ?
C81 C82 H82A 108.6 . . ?
O48 C83 C82 111.9(12) . . ?
O48 C83 C84 111.7(12) . . ?
C82 C83 C84 108.8(12) . . ?
O48 C83 H83A 108.1 . . ?
C82 C83 H83A 108.1 . . ?
C84 C83 H83A 108.1 . . ?
O64 C84 O56 112.1(11) . . ?
O64 C84 C83 113.2(13) . . ?
O56 C84 C83 107.2(11) . . ?
O64 C84 H84A 108.1 . . ?
O56 C84 H84A 108.1 . . ?
C83 C84 H84A 108.1 . . ?
C200 N200 C204 120.0 . . ?
C200 N200 O200 125.4(10) . . ?
C204 N200 O200 113.8(10) . . ?
C201 C200 N200 120.0 . . ?
C201 C200 H200 120.0 . . ?
N200 C200 H200 120.0 . . ?
C202 C201 C200 120.0 . . ?
C202 C201 H201 120.0 . . ?
C200 C201 H201 120.0 . . ?
C201 C202 C203 120.0 . . ?
C201 C202 C205 119.8(12) . . ?
C203 C202 C205 119.8(12) . . ?
C204 C203 C202 120.0 . . ?
C204 C203 H203 120.0 . . ?
C202 C203 H203 120.0 . . ?
C203 C204 N200 120.0 . . ?
C203 C204 H204 120.0 . . ?
N200 C204 H204 120.0 . . ?
C206 C205 C210 120.0 . . ?
C206 C205 C202 115.9(12) . . ?
C210 C205 C202 122.8(12) . . ?
C205 C206 C207 120.0 . . ?
C205 C206 H206 120.0 . . ?
C207 C206 H206 120.0 . . ?
C206 C207 C208 120.0 . . ?
C206 C207 H207 120.0 . . ?
C208 C207 H207 120.0 . . ?
C209 C208 C207 120.0 . . ?
C209 C208 H208 120.0 . . ?
C207 C208 H208 120.0 . . ?
C210 C209 C208 120.0 . . ?
C210 C209 H209 120.0 . . ?
C208 C209 H209 120.0 . . ?
C209 C210 C205 120.0 . . ?
C209 C210 H210 120.0 . . ?
C205 C210 H210 120.0 . . ?
C104 N100 C100 119.7(2) . . ?
C104 N100 O100 113.7(10) . . ?
C100 N100 O100 125.0(10) . . ?
C101 C100 N100 119.72(19) . . ?
C101 C100 H100 120.1 . . ?
N100 C100 H100 120.1 . . ?
C100 C101 C102 119.7(2) . . ?
C100 C101 H101 120.2 . . ?
C102 C101 H101 120.2 . . ?
C103 C102 C101 119.52(17) . . ?
C103 C102 C105 119.6(12) . . ?
C101 C102 C105 119.4(12) . . ?
C104 C103 C102 119.76(18) . . ?
C104 C103 H103 120.1 . . ?
C102 C103 H103 120.1 . . ?
N100 C104 C103 119.8(2) . . ?
N100 C104 H104 120.1 . . ?
C103 C104 H104 120.1 . . ?
C110 C105 C106 119.75(18) . . ?
C110 C105 C102 122.7(12) . . ?
C106 C105 C102 115.6(12) . . ?
C107 C106 C105 119.8(2) . . ?
C107 C106 H106 120.1 . . ?
C105 C106 H106 120.1 . . ?
C106 C107 C108 119.6(2) . . ?
C106 C107 H107 120.2 . . ?
C108 C107 H107 120.2 . . ?
C109 C108 C107 119.7(2) . . ?
C109 C108 H108 120.1 . . ?
C107 C108 H108 120.1 . . ?
C110 C109 C108 119.88(18) . . ?
C110 C109 H109 120.1 . . ?
C108 C109 H109 120.1 . . ?
C109 C110 C105 119.9(2) . . ?
C109 C110 H110 120.0 . . ?
C105 C110 H110 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 O22 C2 C1 179.0(11) . . . . ?
C6 O22 C2 C3 53.7(15) . . . . ?
O35 C1 C2 O22 -67.5(15) . . . . ?
O35 C1 C2 C3 57.4(17) . . . . ?
C42 O21 C3 C4 129.9(12) . . . . ?
C42 O21 C3 C2 -108.9(14) . . . . ?
O22 C2 C3 O21 -167.9(10) . . . . ?
C1 C2 C3 O21 69.2(15) . . . . ?
O22 C2 C3 C4 -49.0(15) . . . . ?
C1 C2 C3 C4 -171.8(11) . . . . ?
O21 C3 C4 O14 -67.4(13) . . . . ?
C2 C3 C4 O14 172.2(10) . . . . ?
O21 C3 C4 C5 174.4(11) . . . . ?
C2 C3 C4 C5 54.0(15) . . . . ?
O14 C4 C5 O1 66.6(13) . . . . ?
C3 C4 C5 O1 -175.4(11) . . . . ?
O14 C4 C5 C6 -176.4(10) . . . . ?
C3 C4 C5 C6 -58.4(13) . . . . ?
C2 O22 C6 O15 61.9(15) . . . . ?
C2 O22 C6 C5 -59.6(14) . . . . ?
C9 O15 C6 O22 110.5(13) . . . . ?
C9 O15 C6 C5 -127.5(12) . . . . ?
O1 C5 C6 O22 -179.9(10) . . . . ?
C4 C5 C6 O22 60.7(13) . . . . ?
O1 C5 C6 O15 56.7(14) . . . . ?
C4 C5 C6 O15 -62.7(14) . . . . ?
C12 O23 C8 C9 56.7(16) . . . . ?
C12 O23 C8 C7 178.8(12) . . . . ?
O29 C7 C8 O23 -71.7(18) . . . . ?
O29 C7 C8 C9 49(2) . . . . ?
C6 O15 C9 C8 -113.5(13) . . . . ?
C6 O15 C9 C10 126.9(12) . . . . ?
O23 C8 C9 O15 -173.7(11) . . . . ?
C7 C8 C9 O15 69.5(17) . . . . ?
O23 C8 C9 C10 -56.1(16) . . . . ?
C7 C8 C9 C10 -172.8(14) . . . . ?
O15 C9 C10 O2 -62.4(14) . . . . ?
C8 C9 C10 O2 178.2(12) . . . . ?
O15 C9 C10 C11 177.0(10) . . . . ?
C8 C9 C10 C11 57.6(15) . . . . ?
O2 C10 C11 O3 58.7(15) . . . . ?
C9 C10 C11 O3 179.9(11) . . . . ?
O2 C10 C11 C12 -178.5(12) . . . . ?
C9 C10 C11 C12 -57.3(15) . . . . ?
C8 O23 C12 O16 62.5(15) . . . . ?
C8 O23 C12 C11 -56.2(16) . . . . ?
C15 O16 C12 O23 118.6(12) . . . . ?
C15 O16 C12 C11 -121.4(13) . . . . ?
O3 C11 C12 O23 178.7(11) . . . . ?
C10 C11 C12 O23 56.1(15) . . . . ?
O3 C11 C12 O16 59.1(15) . . . . ?
C10 C11 C12 O16 -63.5(15) . . . . ?
C18 O24 C14 C13 176.9(10) . . . . ?
C18 O24 C14 C15 56.5(13) . . . . ?
O30 C13 C14 O24 -63.6(13) . . . . ?
O30 C13 C14 C15 53.9(15) . . . . ?
C12 O16 C15 C16 128.4(12) . . . . ?
C12 O16 C15 C14 -111.2(12) . . . . ?
O24 C14 C15 O16 -171.2(9) . . . . ?
C13 C14 C15 O16 73.1(14) . . . . ?
O24 C14 C15 C16 -53.4(15) . . . . ?
C13 C14 C15 C16 -169.1(12) . . . . ?
O16 C15 C16 O4 -64.4(16) . . . . ?
C14 C15 C16 O4 178.1(12) . . . . ?
O16 C15 C16 C17 171.8(11) . . . . ?
C14 C15 C16 C17 54.3(16) . . . . ?
O4 C16 C17 O5 56.6(17) . . . . ?
C15 C16 C17 O5 179.9(12) . . . . ?
O4 C16 C17 C18 -177.9(12) . . . . ?
C15 C16 C17 C18 -54.6(16) . . . . ?
C14 O24 C18 O17 58.2(14) . . . . ?
C14 O24 C18 C17 -58.9(14) . . . . ?
C21 O17 C18 O24 113.2(13) . . . . ?
C21 O17 C18 C17 -125.8(12) . . . . ?
O5 C17 C18 O24 -177.2(12) . . . . ?
C16 C17 C18 O24 57.1(16) . . . . ?
O5 C17 C18 O17 61.5(16) . . . . ?
C16 C17 C18 O17 -64.3(15) . . . . ?
C24 O25 C20 C19 178.1(13) . . . . ?
C24 O25 C20 C21 55.7(15) . . . . ?
O31 C19 C20 O25 -64.4(17) . . . . ?
O31 C19 C20 C21 55.5(19) . . . . ?
C18 O17 C21 C22 124.7(12) . . . . ?
C18 O17 C21 C20 -114.8(12) . . . . ?
O25 C20 C21 O17 -172.3(10) . . . . ?
C19 C20 C21 O17 69.1(16) . . . . ?
O25 C20 C21 C22 -55.6(15) . . . . ?
C19 C20 C21 C22 -174.2(13) . . . . ?
O17 C21 C22 O6 -67.5(14) . . . . ?
C20 C21 C22 O6 176.2(11) . . . . ?
O17 C21 C22 C23 172.8(10) . . . . ?
C20 C21 C22 C23 56.5(14) . . . . ?
O6 C22 C23 O7 57.7(14) . . . . ?
C21 C22 C23 O7 179.1(10) . . . . ?
O6 C22 C23 C24 -179.0(12) . . . . ?
C21 C22 C23 C24 -57.6(15) . . . . ?
C20 O25 C24 O18 62.7(15) . . . . ?
C20 O25 C24 C23 -57.5(15) . . . . ?
C27 O18 C24 O25 116.4(11) . . . . ?
C27 O18 C24 C23 -123.7(12) . . . . ?
O7 C23 C24 O25 -179.1(10) . . . . ?
C22 C23 C24 O25 58.3(15) . . . . ?
O7 C23 C24 O18 61.4(14) . . . . ?
C22 C23 C24 O18 -61.1(15) . . . . ?
C30 O26 C26 C25 178.3(11) . . . . ?
C30 O26 C26 C27 57.5(14) . . . . ?
O32 C25 C26 O26 -58.2(15) . . . . ?
O32 C25 C26 C27 61.2(16) . . . . ?
C24 O18 C27 C28 126.4(12) . . . . ?
C24 O18 C27 C26 -113.5(13) . . . . ?
O26 C26 C27 O18 -174.9(10) . . . . ?
C25 C26 C27 O18 68.8(15) . . . . ?
O26 C26 C27 C28 -56.5(15) . . . . ?
C25 C26 C27 C28 -172.8(12) . . . . ?
O18 C27 C28 O8 -61.6(13) . . . . ?
C26 C27 C28 O8 179.7(10) . . . . ?
O18 C27 C28 C29 173.8(10) . . . . ?
C26 C27 C28 C29 55.2(14) . . . . ?
O8 C28 C29 O9 58.7(14) . . . . ?
C27 C28 C29 O9 179.7(10) . . . . ?
O8 C28 C29 C30 -178.0(11) . . . . ?
C27 C28 C29 C30 -57.0(14) . . . . ?
C33 O19 C30 O26 116.3(11) . . . . ?
C33 O19 C30 C29 -123.0(11) . . . . ?
C26 O26 C30 O19 61.6(13) . . . . ?
C26 O26 C30 C29 -58.1(14) . . . . ?
O9 C29 C30 O19 60.7(14) . . . . ?
C28 C29 C30 O19 -62.5(14) . . . . ?
O9 C29 C30 O26 -178.4(11) . . . . ?
C28 C29 C30 O26 58.4(15) . . . . ?
C36 O27 C32 C31 -176.9(10) . . . . ?
C36 O27 C32 C33 57.8(14) . . . . ?
O33 C31 C32 O27 -66.9(13) . . . . ?
O33 C31 C32 C33 56.4(14) . . . . ?
C30 O19 C33 C34 125.6(10) . . . . ?
C30 O19 C33 C32 -114.3(12) . . . . ?
O27 C32 C33 O19 -169.1(9) . . . . ?
C31 C32 C33 O19 68.9(14) . . . . ?
O27 C32 C33 C34 -52.2(13) . . . . ?
C31 C32 C33 C34 -174.2(10) . . . . ?
O19 C33 C34 O10 -67.7(12) . . . . ?
C32 C33 C34 O10 174.0(10) . . . . ?
O19 C33 C34 C35 171.2(10) . . . . ?
C32 C33 C34 C35 52.9(13) . . . . ?
O10 C34 C35 O11 57.3(14) . . . . ?
C33 C34 C35 O11 -179.0(10) . . . . ?
O10 C34 C35 C36 178.6(10) . . . . ?
C33 C34 C35 C36 -57.6(13) . . . . ?
C39 O20 C36 O27 112.7(12) . . . . ?
C39 O20 C36 C35 -130.1(11) . . . . ?
C32 O27 C36 O20 57.3(13) . . . . ?
C32 O27 C36 C35 -60.8(13) . . . . ?
O11 C35 C36 O20 65.1(13) . . . . ?
C34 C35 C36 O20 -59.2(14) . . . . ?
O11 C35 C36 O27 -175.5(10) . . . . ?
C34 C35 C36 O27 60.2(13) . . . . ?
C42 O28 C38 C37B 177.9(15) . . . . ?
C42 O28 C38 C37A 177.9(15) . . . . ?
C42 O28 C38 C39 55.7(18) . . . . ?
O34B C37B C38 O28 78(2) . . . . ?
O34B C37B C38 C39 -162.4(18) . . . . ?
O34A C37A C38 O28 -62(2) . . . . ?
O34A C37A C38 C39 58(2) . . . . ?
C36 O20 C39 C38 -117.5(13) . . . . ?
C36 O20 C39 C40 120.4(11) . . . . ?
O28 C38 C39 O20 -172.3(11) . . . . ?
C37B C38 C39 O20 68.3(18) . . . . ?
C37A C38 C39 O20 68.3(18) . . . . ?
O28 C38 C39 C40 -54.8(17) . . . . ?
C37B C38 C39 C40 -174.2(14) . . . . ?
C37A C38 C39 C40 -174.2(14) . . . . ?
O20 C39 C40 O12 -64.1(14) . . . . ?
C38 C39 C40 O12 176.2(12) . . . . ?
O20 C39 C40 C41 175.2(11) . . . . ?
C38 C39 C40 C41 55.6(16) . . . . ?
O12 C40 C41 C42 -177.1(12) . . . . ?
C39 C40 C41 C42 -56.5(15) . . . . ?
O12 C40 C41 O13 59.3(15) . . . . ?
C39 C40 C41 O13 180.0(12) . . . . ?
C38 O28 C42 O21 63.6(17) . . . . ?
C38 O28 C42 C41 -60.3(18) . . . . ?
C3 O21 C42 O28 112.3(13) . . . . ?
C3 O21 C42 C41 -122.6(13) . . . . ?
O13 C41 C42 O28 -176.6(11) . . . . ?
C40 C41 C42 O28 60.9(16) . . . . ?
O13 C41 C42 O21 58.5(15) . . . . ?
C40 C41 C42 O21 -64.0(15) . . . . ?
O57 C43 C44 O65 -64.5(14) . . . . ?
O57 C43 C44 C45 58.1(15) . . . . ?
C48 O65 C44 C43 176.3(11) . . . . ?
C48 O65 C44 C45 50.6(14) . . . . ?
C84 O56 C45 C46 129.9(12) . . . . ?
C84 O56 C45 C44 -108.1(13) . . . . ?
C43 C44 C45 O56 71.6(14) . . . . ?
O65 C44 C45 O56 -164.7(10) . . . . ?
C43 C44 C45 C46 -168.9(11) . . . . ?
O65 C44 C45 C46 -45.2(14) . . . . ?
O56 C45 C46 O49 -69.6(13) . . . . ?
C44 C45 C46 O49 171.7(10) . . . . ?
O56 C45 C46 C47 169.1(12) . . . . ?
C44 C45 C46 C47 50.4(16) . . . . ?
O49 C46 C47 O36 59.3(16) . . . . ?
C45 C46 C47 O36 177.7(12) . . . . ?
O49 C46 C47 C48 -172.5(11) . . . . ?
C45 C46 C47 C48 -54.1(16) . . . . ?
C44 O65 C48 O50 61.1(14) . . . . ?
C44 O65 C48 C47 -57.8(15) . . . . ?
C51 O50 C48 O65 110.4(13) . . . . ?
C51 O50 C48 C47 -127.3(13) . . . . ?
O36 C47 C48 O65 -176.4(11) . . . . ?
C46 C47 C48 O65 56.4(16) . . . . ?
O36 C47 C48 O50 62.0(16) . . . . ?
C46 C47 C48 O50 -65.2(15) . . . . ?
C54 O66 C50 C49 -179.2(13) . . . . ?
C54 O66 C50 C51 57.8(16) . . . . ?
O58 C49 C50 O66 -71.3(19) . . . . ?
O58 C49 C50 C51 49(2) . . . . ?
C48 O50 C51 C50 -113.8(14) . . . . ?
C48 O50 C51 C52 122.6(13) . . . . ?
O66 C50 C51 O50 -177.1(11) . . . . ?
C49 C50 C51 O50 65.0(18) . . . . ?
O66 C50 C51 C52 -54.8(17) . . . . ?
C49 C50 C51 C52 -172.7(14) . . . . ?
O50 C51 C52 O37 -60.7(15) . . . . ?
C50 C51 C52 O37 176.8(12) . . . . ?
O50 C51 C52 C53 175.6(11) . . . . ?
C50 C51 C52 C53 53.1(16) . . . . ?
O37 C52 C53 O38 59.8(16) . . . . ?
C51 C52 C53 O38 -178.3(11) . . . . ?
O37 C52 C53 C54 -175.9(13) . . . . ?
C51 C52 C53 C54 -54.0(17) . . . . ?
C57 O51 C54 O66 120.0(12) . . . . ?
C57 O51 C54 C53 -121.5(13) . . . . ?
C50 O66 C54 O51 60.7(16) . . . . ?
C50 O66 C54 C53 -57.4(16) . . . . ?
O38 C53 C54 O51 61.1(15) . . . . ?
C52 C53 C54 O51 -63.4(17) . . . . ?
O38 C53 C54 O66 179.7(11) . . . . ?
C52 C53 C54 O66 55.3(17) . . . . ?
C60 O67 C56 C55 173.2(10) . . . . ?
C60 O67 C56 C57 52.3(14) . . . . ?
O59 C55 C56 O67 -64.9(15) . . . . ?
O59 C55 C56 C57 55.3(16) . . . . ?
C54 O51 C57 C58 129.4(12) . . . . ?
C54 O51 C57 C56 -111.1(13) . . . . ?
O67 C56 C57 O51 -170.2(10) . . . . ?
C55 C56 C57 O51 72.8(14) . . . . ?
O67 C56 C57 C58 -50.5(14) . . . . ?
C55 C56 C57 C58 -167.5(11) . . . . ?
O51 C57 C58 C59 173.1(10) . . . . ?
C56 C57 C58 C59 54.4(14) . . . . ?
O51 C57 C58 O39 -63.6(13) . . . . ?
C56 C57 C58 O39 177.7(10) . . . . ?
O39 C58 C59 O40 56.8(14) . . . . ?
C57 C58 C59 O40 178.8(11) . . . . ?
O39 C58 C59 C60 -179.4(11) . . . . ?
C57 C58 C59 C60 -57.5(15) . . . . ?
C63 O52 C60 O67 111.5(12) . . . . ?
C63 O52 C60 C59 -123.3(12) . . . . ?
C56 O67 C60 O52 65.2(14) . . . . ?
C56 O67 C60 C59 -57.4(14) . . . . ?
O40 C59 C60 O52 60.4(15) . . . . ?
C58 C59 C60 O52 -64.4(14) . . . . ?
O40 C59 C60 O67 -176.4(11) . . . . ?
C58 C59 C60 O67 58.7(15) . . . . ?
C66 O68 C62 C63 53.2(14) . . . . ?
C66 O68 C62 C61 175.0(11) . . . . ?
O60 C61 C62 O68 62.2(16) . . . . ?
O60 C61 C62 C63 -176.8(12) . . . . ?
C60 O52 C63 C64 125.1(12) . . . . ?
C60 O52 C63 C62 -115.0(12) . . . . ?
O68 C62 C63 O52 -167.4(10) . . . . ?
C61 C62 C63 O52 73.7(14) . . . . ?
O68 C62 C63 C64 -50.1(15) . . . . ?
C61 C62 C63 C64 -168.9(12) . . . . ?
O52 C63 C64 O41 -67.5(14) . . . . ?
C62 C63 C64 O41 175.5(11) . . . . ?
O52 C63 C64 C65 168.8(10) . . . . ?
C62 C63 C64 C65 51.9(15) . . . . ?
O41 C64 C65 O42 52.5(14) . . . . ?
C63 C64 C65 O42 175.6(10) . . . . ?
O41 C64 C65 C66 -178.1(11) . . . . ?
C63 C64 C65 C66 -55.0(14) . . . . ?
C62 O68 C66 O53 60.6(13) . . . . ?
C62 O68 C66 C65 -55.0(14) . . . . ?
C69 O53 C66 O68 118.4(11) . . . . ?
C69 O53 C66 C65 -123.9(11) . . . . ?
O42 C65 C66 O68 -175.2(10) . . . . ?
C64 C65 C66 O68 54.9(14) . . . . ?
O42 C65 C66 O53 68.9(13) . . . . ?
C64 C65 C66 O53 -60.9(13) . . . . ?
C72 O69 C68 C67 174.9(11) . . . . ?
C72 O69 C68 C69 54.8(15) . . . . ?
O61 C67 C68 O69 -53.8(15) . . . . ?
O61 C67 C68 C69 67.0(16) . . . . ?
C66 O53 C69 C70 124.6(11) . . . . ?
C66 O53 C69 C68 -116.3(12) . . . . ?
O69 C68 C69 O53 -171.8(10) . . . . ?
C67 C68 C69 O53 72.0(14) . . . . ?
O69 C68 C69 C70 -53.4(15) . . . . ?
C67 C68 C69 C70 -169.5(12) . . . . ?
O53 C69 C70 O43 -62.5(13) . . . . ?
C68 C69 C70 O43 178.2(11) . . . . ?
O53 C69 C70 C71 175.7(10) . . . . ?
C68 C69 C70 C71 56.4(14) . . . . ?
O43 C70 C71 O44 60.1(13) . . . . ?
C69 C70 C71 O44 -179.2(10) . . . . ?
O43 C70 C71 C72 -179.1(10) . . . . ?
C69 C70 C71 C72 -58.5(14) . . . . ?
C68 O69 C72 O54 62.5(14) . . . . ?
C68 O69 C72 C71 -55.0(15) . . . . ?
C75 O54 C72 O69 119.7(11) . . . . ?
C75 O54 C72 C71 -121.5(11) . . . . ?
O44 C71 C72 O69 177.5(11) . . . . ?
C70 C71 C72 O69 55.7(15) . . . . ?
O44 C71 C72 O54 58.4(14) . . . . ?
C70 C71 C72 O54 -63.5(14) . . . . ?
C78 O70 C74 C73 -178.3(10) . . . . ?
C78 O70 C74 C75 58.8(13) . . . . ?
O62 C73 C74 O70 -66.8(12) . . . . ?
O62 C73 C74 C75 54.7(13) . . . . ?
C72 O54 C75 C76 126.3(11) . . . . ?
C72 O54 C75 C74 -114.2(11) . . . . ?
O70 C74 C75 O54 -171.0(9) . . . . ?
C73 C74 C75 O54 69.7(13) . . . . ?
O70 C74 C75 C76 -54.0(14) . . . . ?
C73 C74 C75 C76 -173.4(10) . . . . ?
O54 C75 C76 O45 -70.4(14) . . . . ?
C74 C75 C76 O45 172.6(10) . . . . ?
O54 C75 C76 C77 171.1(10) . . . . ?
C74 C75 C76 C77 54.0(14) . . . . ?
O45 C76 C77 O46 56.4(14) . . . . ?
C75 C76 C77 O46 176.9(10) . . . . ?
O45 C76 C77 C78 178.6(11) . . . . ?
C75 C76 C77 C78 -60.9(14) . . . . ?
C81 O55 C78 O70 112.6(12) . . . . ?
C81 O55 C78 C77 -131.2(11) . . . . ?
C74 O70 C78 O55 56.1(13) . . . . ?
C74 O70 C78 C77 -61.9(12) . . . . ?
O46 C77 C78 O55 65.1(13) . . . . ?
C76 C77 C78 O55 -57.7(14) . . . . ?
O46 C77 C78 O70 -174.0(9) . . . . ?
C76 C77 C78 O70 63.1(13) . . . . ?
C84 O64 C80 C81 59.8(16) . . . . ?
C84 O64 C80 C79A 178.0(13) . . . . ?
C84 O64 C80 C79B 178.0(13) . . . . ?
O63A C79A C80 O64 -73(2) . . . . ?
O63A C79A C80 C81 46(2) . . . . ?
O63B C79B C80 O64 69(2) . . . . ?
O63B C79B C80 C81 -171.9(18) . . . . ?
C78 O55 C81 C80 -116.5(12) . . . . ?
C78 O55 C81 C82 123.5(11) . . . . ?
O64 C80 C81 O55 -175.4(10) . . . . ?
C79A C80 C81 O55 69.1(15) . . . . ?
C79B C80 C81 O55 69.1(15) . . . . ?
O64 C80 C81 C82 -57.0(15) . . . . ?
C79A C80 C81 C82 -172.5(12) . . . . ?
C79B C80 C81 C82 -172.5(12) . . . . ?
O55 C81 C82 O47 -60.1(13) . . . . ?
C80 C81 C82 O47 179.2(11) . . . . ?
O55 C81 C82 C83 176.5(10) . . . . ?
C80 C81 C82 C83 55.8(14) . . . . ?
O47 C82 C83 O48 60.6(14) . . . . ?
C81 C82 C83 O48 -177.8(10) . . . . ?
O47 C82 C83 C84 -175.6(11) . . . . ?
C81 C82 C83 C84 -54.0(14) . . . . ?
C80 O64 C84 O56 60.9(16) . . . . ?
C80 O64 C84 C83 -60.5(15) . . . . ?
C45 O56 C84 O64 114.5(13) . . . . ?
C45 O56 C84 C83 -120.7(12) . . . . ?
O48 C83 C84 O64 -177.8(11) . . . . ?
C82 C83 C84 O64 58.2(14) . . . . ?
O48 C83 C84 O56 58.1(15) . . . . ?
C82 C83 C84 O56 -65.8(14) . . . . ?
C204 N200 C200 C201 0.0 . . . . ?
O200 N200 C200 C201 -168.9(17) . . . . ?
N200 C200 C201 C202 0.0 . . . . ?
C200 C201 C202 C203 0.0 . . . . ?
C200 C201 C202 C205 -172.5(19) . . . . ?
C201 C202 C203 C204 0.0 . . . . ?
C205 C202 C203 C204 172.5(19) . . . . ?
C202 C203 C204 N200 0.0 . . . . ?
C200 N200 C204 C203 0.0 . . . . ?
O200 N200 C204 C203 170.2(15) . . . . ?
C201 C202 C205 C206 -27.6(18) . . . . ?
C203 C202 C205 C206 159.8(12) . . . . ?
C201 C202 C205 C210 165.6(14) . . . . ?
C203 C202 C205 C210 -7(2) . . . . ?
C210 C205 C206 C207 0.0 . . . . ?
C202 C205 C206 C207 -167.2(18) . . . . ?
C205 C206 C207 C208 0.0 . . . . ?
C206 C207 C208 C209 0.0 . . . . ?
C207 C208 C209 C210 0.0 . . . . ?
C208 C209 C210 C205 0.0 . . . . ?
C206 C205 C210 C209 0.0 . . . . ?
C202 C205 C210 C209 166.2(19) . . . . ?
C104 N100 C100 C101 -3(3) . . . . ?
O100 N100 C100 C101 -168(2) . . . . ?
N100 C100 C101 C102 -9(3) . . . . ?
C100 C101 C102 C103 14.0(19) . . . . ?
C100 C101 C102 C105 -152(2) . . . . ?
C101 C102 C103 C104 -6(3) . . . . ?
C105 C102 C103 C104 160(2) . . . . ?
C100 N100 C104 C103 11(3) . . . . ?
O100 N100 C104 C103 178(2) . . . . ?
C102 C103 C104 N100 -6(3) . . . . ?
C103 C102 C105 C110 49(2) . . . . ?
C101 C102 C105 C110 -145.7(17) . . . . ?
C103 C102 C105 C106 -147.6(17) . . . . ?
C101 C102 C105 C106 18.2(19) . . . . ?
C110 C105 C106 C107 4(2) . . . . ?
C102 C105 C106 C107 -160.3(18) . . . . ?
C105 C106 C107 C108 -12(2) . . . . ?
C106 C107 C108 C109 11(3) . . . . ?
C107 C108 C109 C110 -1(4) . . . . ?
C108 C109 C110 C105 -7(4) . . . . ?
C106 C105 C110 C109 6(3) . . . . ?
C102 C105 C110 C109 169(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O46 0.84 1.94 2.776(14) 171.1 1_656
O2 H2 O1 0.84 2.02 2.743(15) 143.5 .
O3 H3 O4 0.84 2.08 2.773(14) 140.1 .
O4 H4 O49 0.84 1.99 2.785(14) 157.0 1_556
O5 H5 O25W 0.84 1.62 2.41(5) 155.6 1_545
O6 H6 O5 0.84 2.00 2.750(14) 148.9 .
O7 H7 O8 0.84 2.15 2.785(14) 132.2 .
O8 H8 O45 0.84 1.94 2.761(13) 165.1 1_556
O9 H9 O27W 0.84 1.79 2.611(19) 165.8 .
O10 H10 O9 0.84 2.13 2.728(14) 128.4 .
O11 H11 O43 0.84 2.31 3.068(13) 150.3 1_556
O12 H12 O41 0.84 2.05 2.881(14) 167.6 1_556
O13 H13 O27W 0.84 2.36 3.126(19) 151.2 1_655
O14 H14 O39 0.84 1.91 2.746(13) 172.6 1_556
O29 H29 O1W 0.84 2.08 2.78(2) 140.3 .
O30 H30 O15W 0.84 1.90 2.715(19) 162.9 1_545
O31 H31 O60 0.84 2.25 2.70(2) 113.4 1_445
O32 H32 O12W 0.84 2.02 2.680(19) 134.7 1_455
O33 H33 O4W 0.84 2.26 2.685(19) 111.4 1_455
O35 H35 O8W 0.84 1.99 2.76(2) 151.8 .
O36 H36 O37 0.84 2.02 2.797(15) 154.2 .
O37 H37 O2 0.84 1.95 2.775(14) 167.4 1_554
O38 H38 O30W 0.84 2.15 2.72(2) 125.1 1_544
O39 H39 O38 0.84 2.09 2.749(14) 135.1 .
O40 H40 O20W 0.84 2.05 2.80(3) 148.5 1_655
O41 H41 O40 0.84 2.02 2.784(14) 150.0 .
O42 H42 O43 0.84 2.04 2.795(13) 149.7 .
O43 H43 O10 0.84 1.98 2.794(13) 162.8 1_554
O44 H44 O21W 0.84 2.39 2.68(3) 100.7 .
O45 H45 O44 0.84 2.02 2.745(13) 144.5 .
O46 H46 O47 0.84 2.13 2.769(13) 132.7 .
O47 H47 O30W 0.84 2.03 2.86(2) 166.6 1_444
O48 H48 O31W 0.84 1.91 2.72(2) 163.9 1_444
O49 H49 O48 0.84 2.15 2.767(15) 130.4 .
O57 H57 O18W 0.84 2.19 2.83(6) 132.9 1_545
O58 H58 O5W 0.84 2.06 2.89(4) 170.5 1_655
O59 H59 O7W 0.84 2.20 2.71(2) 119.2 1_655
O60 H60 O4W 0.84 1.91 2.74(2) 169.3 .
O61 H61 O14W 0.84 2.31 2.71(2) 110.1 .
O62 H62 O59 0.84 2.12 2.728(14) 129.1 1_455
O34A H34 O16W 0.84 2.25 3.03(3) 155.2 .
O34B H34B O11W 0.84 2.16 2.49(4) 103.2 .
O63A H63X O7W 0.84 2.09 2.85(3) 150.5 .
O63B H63B O11W 0.84 2.48 3.20(5) 143.4 .

_refine_diff_density_max         1.292
_refine_diff_density_min         -1.668
_refine_diff_density_rms         0.170


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_chemical_properties_physical    'degrades when dry'
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_II
_database_code_depnum_ccdc_archive 'CCDC 1027506'
_audit_update_record             
;
2014-10-03 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;

#===============================================================================
# start Validation Reply Form
#==============================================================================


_vrf_DIFMX01_II                  
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
RESPONSE:_refine_diff_density_max given =      0.840. Test value =      0.800
The crystal structure comprises an inclusion compound in cyclodextrin, 
which is usually very problematic to refine. The problems arise from ill 
defined positions of the guests and scattering on the positions of the 
solvent. Additionally, the host molecule also shows some positional 
disorder. We were able to locate the large molecules and most of the 
solvent positions. The obtained model, with a large number of constraints 
and restraints, is far from what is expected to be the ideal for small 
molecules, but is very good for this kind of compounds.
;

_vrf_PLAT043_II                  
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      18.13 Check 
RESPONSE:The hydrogen atoms belonging to the solvent molecules were
not found during the structure refinement. However, they were added in 
the formula unit.
;

_vrf_PLAT097_II                  
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.84 eA-3  
RESPONSE:Please see reponse to DIFMX01_II.
;

_vrf_PLAT306_II                  
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: The H-atoms of water molecules were not located.
;

_vrf_PLAT420_II                  
;
PROBLEM: D-H Without Acceptor       O4     -   H4     ...     Please Check 
RESPONSE: O4 gives its H atom to O9W and O12W, with O...O distance of 
2.706 and 2.671 A, respectively.


D-H Without Acceptor       O8     -   H48     ...     Please Check 
O4 gives its H atom to 11W and O18W, with O...O distance of 
2.723 and 2.753 A, respectively.


D-H Without Acceptor       O30X     -   H30X     ...     Please Check 
O4 gives its H atom to O33Y, with O...O distance of 2.788 A.
;

_vrf_PLAT430_II                  
;
PROBLEM: Short Inter D...A Contact  O1W    ..  O26     ..       2.84 Ang.  
RESPONSE: This may correspond to a H-bridge.
;
_vrf_PLAT910_II                  
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) .....         23 Report
RESPONSE: The data has a completeness of 97%. 
;


#===============================================================================
# end Validation Reply Form
#==============================================================================



_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'4-Phenylpyridine-N-oxide beta-cyclodextrin nonahydrate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H70 O35, C11 H9 N O, 9(H2O)'
_chemical_formula_sum            'C53 H97 N O45'
_chemical_formula_weight         1468.31

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   18.7766(6)
_cell_length_b                   24.6489(8)
_cell_length_c                   15.3471(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.642(2)
_cell_angle_gamma                90
_cell_volume                     6689.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9998
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      22.09

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             3128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.129
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.987
_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      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            52904
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.554
_diffrn_reflns_theta_max         29.126
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             17578
_reflns_number_gt                9912
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_max     0.953
_reflns_Friedel_fraction_full    0.987

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0957P)²+5.7869P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3440 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         17578
_refine_ls_number_parameters     958
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.1970
_refine_ls_wR_factor_gt          0.1592
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.012
_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
O1 O 0.4726(3) 0.08365(19) 0.0765(3) 0.0391(10) Uani 1 1 d . . . . .
H1 H 0.4339 0.0729 0.0871 0.059 Uiso 1 1 calc R U . . .
O2 O 0.3218(2) 0.09753(16) 0.0607(3) 0.0343(10) Uani 1 1 d . . . . .
H2 H 0.2894 0.0737 0.0355 0.051 Uiso 1 1 calc R U . . .
O3 O 0.2304(2) 0.19241(16) 0.0312(3) 0.0355(10) Uani 1 1 d . . . . .
H3 H 0.2238 0.2259 0.0219 0.053 Uiso 1 1 calc R U . . .
O4 O 0.1556(3) 0.2899(2) 0.0123(3) 0.0523(13) Uani 1 1 d . . . . .
H4 H 0.1097 0.2899 -0.0208 0.078 Uiso 1 1 calc R U . . .
O5 O 0.1901(3) 0.40163(19) 0.0092(3) 0.0475(12) Uani 1 1 d . . . . .
H5 H 0.1486 0.4151 0.0079 0.071 Uiso 1 1 calc R U . . .
O6 O 0.2511(2) 0.50397(17) 0.0197(3) 0.0319(9) Uani 1 1 d . . . . .
H6 H 0.2216 0.4803 0.0273 0.048 Uiso 1 1 calc R U . . .
O7 O 0.3975(2) 0.54414(18) 0.0502(3) 0.0370(10) Uani 1 1 d . . . . .
H7 H 0.4433 0.5397 0.0568 0.055 Uiso 1 1 calc R U . . .
O8 O 0.5480(2) 0.57831(17) 0.1074(3) 0.0365(10) Uani 1 1 d . . . . .
H8 H 0.5569 0.6088 0.0889 0.055 Uiso 1 1 calc R U . . .
O9 O 0.6886(2) 0.52239(18) 0.1344(3) 0.0366(10) Uani 1 1 d . . . . .
H9 H 0.6590 0.5283 0.0805 0.055 Uiso 1 1 calc R U . . .
O10 O 0.8289(3) 0.47108(16) 0.1774(3) 0.0367(10) Uani 1 1 d . . . . .
H10 H 0.8014 0.4960 0.1857 0.055 Uiso 1 1 calc R U . . .
O11 O 0.8607(3) 0.35621(18) 0.1690(3) 0.0447(12) Uani 1 1 d . . . . .
H11 H 0.8482 0.3750 0.1205 0.067 Uiso 1 1 calc R U . . .
O12 O 0.8580(3) 0.23776(18) 0.1558(3) 0.0404(11) Uani 1 1 d . . . . .
H12 H 0.8746 0.2689 0.1737 0.061 Uiso 1 1 calc R U . . .
O13 O 0.7427(3) 0.15609(18) 0.1257(3) 0.0384(10) Uani 1 1 d . . . . .
H13 H 0.7473 0.1720 0.0795 0.058 Uiso 1 1 calc R U . . .
O14 O 0.6730(2) 0.14835(15) 0.2597(2) 0.0273(8) Uani 1 1 d . . . . .
O15 O 0.4319(2) 0.13493(15) 0.2199(3) 0.0287(9) Uani 1 1 d . . . . .
O16 O 0.2643(2) 0.26582(15) 0.1809(3) 0.0274(9) Uani 1 1 d . . . . .
O17 O 0.2931(2) 0.44077(15) 0.1812(3) 0.0301(9) Uani 1 1 d . . . . .
O18 O 0.5035(2) 0.52178(15) 0.2327(3) 0.0269(8) Uani 1 1 d . . . . .
O19 O 0.7393(2) 0.45666(16) 0.2902(3) 0.0297(9) Uani 1 1 d . . . . .
O20 O 0.8172(2) 0.29161(16) 0.2929(3) 0.0280(8) Uani 1 1 d . . . . .
O21 O 0.6252(2) 0.08858(16) 0.3447(2) 0.0296(9) Uani 1 1 d . . . . .
O22 O 0.3445(2) 0.13787(15) 0.2975(3) 0.0306(9) Uani 1 1 d . . . . .
O23 O 0.2073(3) 0.32449(18) 0.2565(3) 0.0438(12) Uani 1 1 d . . . . .
O24 O 0.3205(2) 0.51934(17) 0.2713(3) 0.0338(10) Uani 1 1 d . . . . .
O25 O 0.6099(2) 0.54817(16) 0.3538(3) 0.0319(9) Uani 1 1 d . . . . .
O26 O 0.8447(2) 0.42380(16) 0.4090(3) 0.0319(9) Uani 1 1 d . . . . .
O27 O 0.8514(2) 0.21607(16) 0.3885(3) 0.0281(9) Uani 1 1 d . . . . .
O28 O 0.5092(3) 0.05231(16) 0.4161(3) 0.0351(10) Uani 1 1 d . . . . .
H28 H 0.5449 0.0313 0.4181 0.053 Uiso 1 1 calc R U . . .
O29 O 0.3700(3) 0.2060(2) 0.4567(3) 0.0539(14) Uani 1 1 d . . . . .
H29 H 0.4088 0.2233 0.4575 0.081 Uiso 1 1 calc R U . . .
O31 O 0.4268(2) 0.59709(19) 0.3824(3) 0.0420(11) Uani 1 1 d . . . . .
H31 H 0.4479 0.6102 0.4354 0.063 Uiso 1 1 calc R U . . .
O32 O 0.7501(3) 0.53486(19) 0.4896(3) 0.0426(11) Uani 1 1 d . . . . .
H32 H 0.7949 0.5235 0.5075 0.064 Uiso 1 1 calc R U . . .
O34 O 0.8210(2) 0.12191(17) 0.4714(3) 0.0357(10) Uani 1 1 d . . . . .
H34 H 0.8553 0.1248 0.5230 0.054 Uiso 1 1 calc R U . . .
O35 O 0.6305(2) 0.07668(17) 0.1095(3) 0.0342(10) Uani 1 1 d . . . . .
H35 H 0.6735 0.0911 0.1293 0.051 Uiso 1 1 calc R U . . .
C1 C 0.5330(4) 0.1079(2) 0.4130(4) 0.0321(13) Uani 1 1 d . . . . .
H1A H 0.5762 0.1160 0.4696 0.038 Uiso 1 1 calc R U . . .
H1B H 0.4910 0.1327 0.4114 0.038 Uiso 1 1 calc R U . . .
C2 C 0.5554(3) 0.1174(2) 0.3301(4) 0.0285(12) Uani 1 1 d . . . . .
H2A H 0.5652 0.1571 0.3261 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4963(3) 0.0998(2) 0.2395(4) 0.0270(12) Uani 1 1 d . . . . .
H3A H 0.4807 0.0615 0.2449 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5264(4) 0.1045(2) 0.1601(4) 0.0307(13) Uani 1 1 d . . . . .
H4A H 0.5361 0.1436 0.1509 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5999(3) 0.0734(2) 0.1823(4) 0.0297(13) Uani 1 1 d . . . . .
H5A H 0.5891 0.0343 0.1906 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6563(3) 0.0936(2) 0.2727(4) 0.0271(12) Uani 1 1 d . . . . .
H6A H 0.7036 0.0716 0.2883 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3116(4) 0.2147(3) 0.3709(4) 0.0369(14) Uani 1 1 d . . . . .
H7A H 0.2992 0.2538 0.3639 0.044 Uiso 1 1 calc R U . . .
H7B H 0.2657 0.1949 0.3709 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3336(4) 0.1958(2) 0.2888(4) 0.0293(12) Uani 1 1 d . . . . .
H8A H 0.3816 0.2139 0.2900 0.035 Uiso 1 1 calc R U . . .
C9 C 0.2701(3) 0.2083(2) 0.1964(4) 0.0273(12) Uani 1 1 d . . . . .
H9A H 0.2209 0.1935 0.1975 0.033 Uiso 1 1 calc R U . . .
C10 C 0.2896(3) 0.1835(2) 0.1159(4) 0.0283(12) Uani 1 1 d . . . . .
H10A H 0.3371 0.2006 0.1128 0.034 Uiso 1 1 calc R U . . .
C11 C 0.3024(4) 0.1231(2) 0.1331(4) 0.0310(13) Uani 1 1 d . . . . .
H11A H 0.2544 0.1065 0.1352 0.037 Uiso 1 1 calc R U . . .
C12 C 0.3638(3) 0.1135(2) 0.2260(4) 0.0291(12) Uani 1 1 d . . . . .
H12A H 0.3700 0.0736 0.2377 0.035 Uiso 1 1 calc R U . . .
C13X C 0.2816(9) 0.4023(6) 0.3545(12) 0.030(3) Uani 0.5 1 d . . P A 1
H13A H 0.3168 0.4315 0.3516 0.036 Uiso 0.5 1 calc R U P A 1
H13B H 0.2353 0.4194 0.3592 0.036 Uiso 0.5 1 calc R U P A 1
O30X O 0.3163(7) 0.3696(6) 0.4355(8) 0.037(3) Uani 0.5 1 d . . P A 1
H30X H 0.2859 0.3454 0.4392 0.055 Uiso 0.5 1 calc R U P A 1
C13Y C 0.249(2) 0.3915(17) 0.345(3) 0.030(3) Uani 0.25 1 d . . P A 2
H13C H 0.2723 0.4281 0.3543 0.036 Uiso 0.25 1 calc R U P A 2
H13D H 0.1944 0.3961 0.3322 0.036 Uiso 0.25 1 calc R U P A 2
O30Y O 0.2787(14) 0.3630(14) 0.426(2) 0.050(8) Uani 0.25 1 d . . P A 2
H30Y H 0.3251 0.3576 0.4364 0.075 Uiso 0.25 1 calc R U P A 2
C13Z C 0.2335(18) 0.4019(15) 0.337(3) 0.030(3) Uani 0.25 1 d . . P A 3
H13E H 0.2479 0.3814 0.3957 0.036 Uiso 0.25 1 calc R U P A 3
H13F H 0.2614 0.4367 0.3491 0.036 Uiso 0.25 1 calc R U P A 3
O30Z O 0.1554(9) 0.4130(6) 0.3083(11) 0.033(4) Uani 0.25 1 d . . P A 3
H30Z H 0.1458 0.4307 0.3497 0.050 Uiso 0.25 1 calc R U P A 3
C14 C 0.2602(5) 0.3675(2) 0.2630(4) 0.0415(16) Uani 1 1 d . . . . .
H14A H 0.3081 0.3498 0.2628 0.050 Uiso 1 1 calc R U . A 1
C15 C 0.2335(4) 0.4030(2) 0.1761(4) 0.0321(13) Uani 1 1 d . . . . .
H15A H 0.1863 0.4229 0.1730 0.039 Uiso 1 1 calc R U . . .
C16 C 0.2204(4) 0.3694(2) 0.0909(4) 0.0318(13) Uani 1 1 d . . . . .
H16A H 0.2695 0.3533 0.0919 0.038 Uiso 1 1 calc R U . . .
C17 C 0.1661(4) 0.3242(3) 0.0906(4) 0.0359(14) Uani 1 1 d . . . . .
H17A H 0.1163 0.3404 0.0865 0.043 Uiso 1 1 calc R U . . .
C18 C 0.1960(3) 0.2914(3) 0.1800(4) 0.0336(14) Uani 1 1 d . . . . .
H18A H 0.1581 0.2628 0.1798 0.040 Uiso 1 1 calc R U . . .
C19 C 0.4384(4) 0.5395(3) 0.3852(4) 0.0391(15) Uani 1 1 d . . . . .
H19A H 0.4178 0.5234 0.4308 0.047 Uiso 1 1 calc R U . . .
H19B H 0.4933 0.5319 0.4060 0.047 Uiso 1 1 calc R U . . .
C20 C 0.4010(3) 0.5135(3) 0.2925(4) 0.0310(13) Uani 1 1 d . . . . .
H20A H 0.4135 0.4739 0.2980 0.037 Uiso 1 1 calc DR U . . .
C21 C 0.4266(3) 0.5374(2) 0.2164(4) 0.0266(12) Uani 1 1 d . . . . .
H21A H 0.4229 0.5779 0.2171 0.032 Uiso 1 1 calc R U . . .
C22 C 0.3802(3) 0.5161(2) 0.1209(4) 0.0278(12) Uani 1 1 d . . . . .
H22A H 0.3904 0.4765 0.1171 0.033 Uiso 1 1 calc R U . . .
C23 C 0.2971(3) 0.5245(2) 0.1072(4) 0.0288(12) Uani 1 1 d . . . . .
H23A H 0.2873 0.5643 0.1094 0.035 Uiso 1 1 calc R U . . .
C24 C 0.2768(3) 0.4967(2) 0.1840(4) 0.0286(12) Uani 1 1 d . . . . .
H24A H 0.2217 0.5017 0.1737 0.034 Uiso 1 1 calc R U . . .
C25 C 0.7000(4) 0.4908(3) 0.4565(4) 0.0356(14) Uani 1 1 d . . . . .
H25A H 0.6665 0.4872 0.4941 0.043 Uiso 1 1 calc R U . . .
H25B H 0.7293 0.4568 0.4626 0.043 Uiso 1 1 calc R U . . .
C26 C 0.6531(3) 0.4997(2) 0.3569(4) 0.0297(12) Uani 1 1 d . . . . .
H26A H 0.6176 0.4684 0.3352 0.036 Uiso 1 1 calc R U . . .
C27 C 0.6987(3) 0.5062(2) 0.2925(4) 0.0271(12) Uani 1 1 d . . . . .
H27A H 0.7352 0.5369 0.3141 0.033 Uiso 1 1 calc R U . . .
C28 C 0.6465(3) 0.5172(2) 0.1954(4) 0.0291(12) Uani 1 1 d . . . . .
H28A H 0.6109 0.4859 0.1746 0.035 Uiso 1 1 calc R U . . .
C29 C 0.6012(3) 0.5678(2) 0.1962(4) 0.0315(13) Uani 1 1 d . . . . .
H29A H 0.6367 0.5993 0.2147 0.038 Uiso 1 1 calc R U . . .
C30 C 0.5594(4) 0.5625(2) 0.2654(4) 0.0322(13) Uani 1 1 d . . . . .
H30A H 0.5344 0.5978 0.2696 0.039 Uiso 1 1 calc R U . . .
C31X C 0.8560(4) 0.3392(3) 0.4841(4) 0.0368(15) Uani 0.6 1 d . . P B 4
H31A H 0.8311 0.3532 0.5270 0.044 Uiso 0.6 1 calc R U P B 4
H31B H 0.8438 0.3001 0.4745 0.044 Uiso 0.6 1 calc R U P B 4
O33X O 0.9331(6) 0.3445(4) 0.5258(5) 0.065(2) Uani 0.6 1 d . . P B 4
H33X H 0.9470 0.3277 0.5764 0.097 Uiso 0.6 1 calc R U P B 4
C31Y C 0.8560(4) 0.3392(3) 0.4841(4) 0.0368(15) Uani 0.4 1 d . . P B 5
H31C H 0.8515 0.2996 0.4723 0.044 Uiso 0.4 1 calc R U P B 5
H31D H 0.9107 0.3478 0.5092 0.044 Uiso 0.4 1 calc R U P B 5
O33Y O 0.8256(8) 0.3505(6) 0.5500(8) 0.065(2) Uani 0.4 1 d . . P B 5
H33Y H 0.8484 0.3327 0.5981 0.097 Uiso 0.4 1 calc R U P B 5
C32 C 0.8235(3) 0.3675(2) 0.3940(4) 0.0283(12) Uani 1 1 d . . . . .
H32A H 0.7671 0.3647 0.3735 0.034 Uiso 1 1 calc R U . B 4
C33 C 0.8504(4) 0.3439(2) 0.3179(4) 0.0298(13) Uani 1 1 d . . . . .
H33A H 0.9068 0.3403 0.3420 0.036 Uiso 1 1 calc R U . . .
C34 C 0.8273(4) 0.3783(2) 0.2319(4) 0.0331(14) Uani 1 1 d . . . . .
H34A H 0.7710 0.3771 0.2028 0.040 Uiso 1 1 calc R U . . .
C35 C 0.8521(4) 0.4370(2) 0.2561(4) 0.0311(13) Uani 1 1 d . . . . .
H35A H 0.9085 0.4381 0.2833 0.037 Uiso 1 1 calc R U . . .
C36 C 0.8191(3) 0.4569(2) 0.3288(4) 0.0274(12) Uani 1 1 d . . . . .
H36 H 0.8366 0.4950 0.3463 0.033 Uiso 1 1 calc R U . . .
C37 C 0.7731(3) 0.1688(2) 0.4551(4) 0.0303(13) Uani 1 1 d . . . . .
H37A H 0.7908 0.1936 0.5089 0.036 Uiso 1 1 calc R U . . .
H37B H 0.7207 0.1577 0.4474 0.036 Uiso 1 1 calc R U . . .
C38 C 0.7746(3) 0.1978(2) 0.3694(4) 0.0259(12) Uani 1 1 d . . . . .
H38 H 0.7403 0.2300 0.3582 0.031 Uiso 1 1 calc R U . . .
C39 C 0.7514(3) 0.1624(2) 0.2838(4) 0.0287(12) Uani 1 1 d . . . . .
H39 H 0.7827 0.1286 0.2962 0.034 Uiso 1 1 calc R U . . .
C40 C 0.7609(3) 0.1923(2) 0.2014(4) 0.0270(12) Uani 1 1 d . . . . .
H40 H 0.7269 0.2247 0.1855 0.032 Uiso 1 1 calc R U . . .
C41 C 0.8431(4) 0.2098(3) 0.2292(4) 0.0335(14) Uani 1 1 d . . . . .
H41 H 0.8755 0.1766 0.2443 0.040 Uiso 1 1 calc R U . . .
C42 C 0.8633(3) 0.2451(2) 0.3153(4) 0.0273(12) Uani 1 1 d . . . . .
H42 H 0.9176 0.2561 0.3337 0.033 Uiso 1 1 calc R U . . .
O100 O 0.4883(5) 0.2646(5) 0.5372(7) 0.053(3) Uani 0.5 1 d . . P C -6
N100 N 0.4857(5) 0.2897(4) 0.6106(5) 0.044(3) Uani 0.5 1 d G . P C -6
C100 C 0.4273(5) 0.2806(4) 0.6455(7) 0.040(4) Uani 0.5 1 d G . P C -6
H100 H 0.3871 0.2568 0.6141 0.049 Uiso 0.5 1 calc R U P C -6
C101 C 0.4280(6) 0.3061(5) 0.7265(8) 0.056(5) Uani 0.5 1 d G . P C -6
H101 H 0.3881 0.2999 0.7504 0.067 Uiso 0.5 1 calc R U P C -6
C102 C 0.4869(6) 0.3409(5) 0.7726(6) 0.042(4) Uani 0.5 1 d G . P C -6
C103 C 0.5453(5) 0.3500(4) 0.7377(7) 0.055(5) Uani 0.5 1 d G . P C -6
H103 H 0.5856 0.3738 0.7691 0.066 Uiso 0.5 1 calc R U P C -6
C104 C 0.5446(5) 0.3245(4) 0.6567(6) 0.048(3) Uani 0.5 1 d G . P C -6
H104 H 0.5845 0.3307 0.6328 0.058 Uiso 0.5 1 calc R U P C -6
C105 C 0.4882(5) 0.3661(4) 0.8625(5) 0.039(3) Uani 0.5 1 d G . P C -6
C106 C 0.4212(4) 0.3817(4) 0.8751(6) 0.045(3) Uani 0.5 1 d G . P C -6
H106 H 0.3741 0.3745 0.8283 0.054 Uiso 0.5 1 calc R U P C -6
C107 C 0.4230(5) 0.4077(5) 0.9561(7) 0.047(5) Uani 0.5 1 d G . P C -6
H107 H 0.3772 0.4184 0.9647 0.056 Uiso 0.5 1 calc R U P C -6
C108 C 0.4920(7) 0.4182(4) 1.0246(6) 0.061(5) Uani 0.5 1 d G . P C -6
H108 H 0.4932 0.4361 1.0800 0.073 Uiso 0.5 1 calc R U P C -6
C109 C 0.5590(5) 0.4027(5) 1.0121(6) 0.049(5) Uani 0.5 1 d G . P C -6
H109 H 0.6061 0.4099 1.0589 0.058 Uiso 0.5 1 calc R U P C -6
C110 C 0.5571(4) 0.3766(5) 0.9310(6) 0.048(4) Uani 0.5 1 d G . P C -6
H110 H 0.6030 0.3660 0.9225 0.058 Uiso 0.5 1 calc R U P C -6
O200 O 0.4158(8) 0.3767(6) 0.5096(9) 0.087(4) Uani 0.5 1 d . . P D -7
N200 N 0.4352(7) 0.3521(4) 0.5924(6) 0.062(4) Uani 0.5 1 d G . P D -7
C200 C 0.4026(6) 0.3045(4) 0.6097(8) 0.059(5) Uani 0.5 1 d G . P D -7
H200 H 0.3640 0.2871 0.5611 0.071 Uiso 0.5 1 calc R U P D -7
C201 C 0.4266(7) 0.2823(4) 0.6981(9) 0.060(5) Uani 0.5 1 d G . P D -7
H201 H 0.4043 0.2497 0.7099 0.073 Uiso 0.5 1 calc R U P D -7
C202 C 0.4832(8) 0.3077(6) 0.7692(7) 0.050(4) Uani 0.5 1 d G . P D -7
C203 C 0.5157(8) 0.3553(6) 0.7519(7) 0.100(12) Uani 0.5 1 d G U P D -7
H203 H 0.5544 0.3727 0.8005 0.120 Uiso 0.5 1 calc R U P D -7
C204 C 0.4918(8) 0.3775(4) 0.6635(8) 0.094(7) Uani 0.5 1 d G U P D -7
H204 H 0.5140 0.4101 0.6517 0.112 Uiso 0.5 1 calc DR U P D -7
C205 C 0.5101(6) 0.2822(4) 0.8632(6) 0.056(4) Uani 0.5 1 d G . P D -7
C206 C 0.4610(5) 0.2547(5) 0.8983(8) 0.072(5) Uani 0.5 1 d G . P D -7
H206 H 0.4091 0.2514 0.8621 0.087 Uiso 0.5 1 calc R U P D -7
C207 C 0.4879(7) 0.2321(4) 0.9863(8) 0.066(7) Uani 0.5 1 d G . P D -7
H207 H 0.4544 0.2133 1.0103 0.080 Uiso 0.5 1 calc R U P D -7
C208 C 0.5640(8) 0.2370(4) 1.0392(6) 0.060(5) Uani 0.5 1 d G . P D -7
H208 H 0.5824 0.2215 1.0994 0.072 Uiso 0.5 1 calc R U P D -7
C209 C 0.6130(5) 0.2645(5) 1.0041(7) 0.065(5) Uani 0.5 1 d G . P D -7
H209 H 0.6650 0.2678 1.0403 0.078 Uiso 0.5 1 calc R U P D -7
C210 C 0.5861(6) 0.2871(4) 0.9161(7) 0.065(5) Uani 0.5 1 d G . P D -7
H210 H 0.6196 0.3059 0.8921 0.077 Uiso 0.5 1 calc R U P D -7
O1W O 0.1162(3) 0.4768(2) 0.4170(4) 0.0606(6) Uiso 1 1 d . U . E 9
O2W O 0.9554(3) 0.1688(2) 0.5912(4) 0.0606(6) Uiso 1 1 d . U . F 9
O3W O 0.4430(5) 0.9783(3) 0.1006(6) 0.0606(6) Uiso 0.7 1 d . U P G 9
O4W O 0.5707(4) 0.9301(3) 0.2360(4) 0.0606(6) Uiso 0.9 1 d . U P H 9
O5W O 0.5465(5) 0.8269(3) 0.2822(5) 0.0606(6) Uiso 0.7 1 d . U P I 9
O6W O 0.0000 0.2526(4) 0.5000 0.0606(6) Uiso 0.8 2 d S U P J 9
O7W O 0.6048(8) 0.7579(6) 0.3373(10) 0.0606(6) Uiso 0.4 1 d . U P K 9
O8W O 0.5809(5) 0.7175(4) 0.2641(6) 0.0606(6) Uiso 0.6 1 d . U P K 9
O9W O 0.0093(8) 0.2580(6) 0.9584(10) 0.0606(6) Uiso 0.4 1 d . U P L 9
O10W O 0.4573(6) 0.4245(5) 0.5162(8) 0.0606(6) Uiso 0.5 1 d . U P M 9
O11W O 0.5914(8) 0.6549(6) 0.0076(10) 0.0606(6) Uiso 0.4 1 d . U P N 9
O12W O 0.4832(10) 0.8208(8) 0.0922(13) 0.0606(6) Uiso 0.3 1 d . U P I 9
O13W O 0.5146(11) 0.8239(8) 0.1982(12) 0.0606(6) Uiso 0.3 1 d . U P I 9
O14W O 0.5254(11) 0.6893(8) -0.1401(14) 0.0606(6) Uiso 0.3 1 d . U P N 9
O15W O 0.4646(11) 0.9652(8) 0.0613(13) 0.0606(6) Uiso 0.3 1 d . U P G 9
O16W O 0.5549(16) 0.6683(12) -0.090(2) 0.0606(6) Uiso 0.2 1 d . U P N 9
O17W O 0.5000 0.9122(8) 0.0000 0.0606(6) Uiso 0.4 2 d S U P O 9
O18W O 0.5898(8) 0.6690(6) 0.0568(10) 0.0606(6) Uiso 0.4 1 d . U P N 9


_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
O1 C4 1.435(7) . ?
O1 H1 0.8400 . ?
O2 C11 1.426(7) . ?
O2 H2 0.8400 . ?
O3 C10 1.415(7) . ?
O3 H3 0.8400 . ?
O4 C17 1.427(8) . ?
O4 H4 0.8400 . ?
O5 C16 1.432(7) . ?
O5 H5 0.8400 . ?
O6 C23 1.423(7) . ?
O6 H6 0.8400 . ?
O7 C22 1.415(7) . ?
O7 H7 0.8400 . ?
O8 C29 1.416(7) . ?
O8 H8 0.8400 . ?
O9 C28 1.420(7) . ?
O9 H9 0.8400 . ?
O10 C35 1.414(7) . ?
O10 H10 0.8400 . ?
O11 C34 1.424(7) . ?
O11 H11 0.8400 . ?
O12 C41 1.427(7) . ?
O12 H12 0.8400 . ?
O13 C40 1.414(7) . ?
O13 H13 0.8400 . ?
O14 C6 1.414(7) . ?
O14 C39 1.435(7) . ?
O15 C12 1.415(7) . ?
O15 C3 1.434(7) . ?
O16 C18 1.425(7) . ?
O16 C9 1.436(7) . ?
O17 C24 1.416(7) . ?
O17 C15 1.438(7) . ?
O18 C30 1.416(7) . ?
O18 C21 1.434(7) . ?
O19 C36 1.414(7) . ?
O19 C27 1.447(7) . ?
O20 C42 1.407(7) . ?
O20 C33 1.428(7) . ?
O21 C6 1.417(6) . ?
O21 C2 1.440(7) . ?
O22 C12 1.401(7) . ?
O22 C8 1.442(7) . ?
O23 C18 1.386(8) . ?
O23 C14 1.433(9) . ?
O24 C24 1.429(7) . ?
O24 C20 1.443(7) . ?
O25 C30 1.414(7) . ?
O25 C26 1.437(7) . ?
O26 C36 1.420(7) . ?
O26 C32 1.442(7) . ?
O27 C42 1.412(7) . ?
O27 C38 1.443(7) . ?
O28 C1 1.448(7) . ?
O28 H28 0.8400 . ?
O29 C7 1.418(7) . ?
O29 H29 0.8400 . ?
O31 C19 1.433(9) . ?
O31 H31 0.8400 . ?
O32 C25 1.413(8) . ?
O32 H32 0.8400 . ?
O34 C37 1.434(7) . ?
O34 H34 0.8400 . ?
O35 C5 1.420(7) . ?
O35 H35 0.8400 . ?
C1 C2 1.488(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.522(8) . ?
C2 H2A 1.0000 . ?
C3 C4 1.510(8) . ?
C3 H3A 1.0000 . ?
C4 C5 1.514(9) . ?
C4 H4A 1.0000 . ?
C5 C6 1.519(8) . ?
C5 H5A 1.0000 . ?
C6 H6A 1.0000 . ?
C7 C8 1.524(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.546(8) . ?
C8 H8A 1.0000 . ?
C9 C10 1.528(8) . ?
C9 H9A 1.0000 . ?
C10 C11 1.519(8) . ?
C10 H10A 1.0000 . ?
C11 C12 1.520(8) . ?
C11 H11A 1.0000 . ?
C12 H12A 1.0000 . ?
C13X O30X 1.44(2) . ?
C13X C14 1.577(17) . ?
C13X H13A 0.9900 . ?
C13X H13B 0.9900 . ?
O30X H30X 0.8400 . ?
C13Y O30Y 1.37(5) . ?
C13Y C14 1.46(4) . ?
C13Y H13C 0.9900 . ?
C13Y H13D 0.9900 . ?
O30Y H30Y 0.8400 . ?
C13Z O30Z 1.41(3) . ?
C13Z C14 1.62(4) . ?
C13Z H13E 0.9900 . ?
C13Z H13F 0.9900 . ?
O30Z H30Z 0.8400 . ?
C14 C15 1.531(8) . ?
C14 H14A 1.0000 . ?
C15 C16 1.497(8) . ?
C15 H15A 1.0000 . ?
C16 C17 1.508(9) . ?
C16 H16A 1.0000 . ?
C17 C18 1.527(8) . ?
C17 H17A 1.0000 . ?
C18 H18A 1.0000 . ?
C19 C20 1.502(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.525(8) . ?
C20 H20A 1.0000 . ?
C21 C22 1.525(7) . ?
C21 H21A 1.0000 . ?
C22 C23 1.517(8) . ?
C22 H22A 1.0000 . ?
C23 C24 1.518(8) . ?
C23 H23A 1.0000 . ?
C24 H24A 1.0000 . ?
C25 C26 1.503(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.518(8) . ?
C26 H26A 1.0000 . ?
C27 C28 1.507(8) . ?
C27 H27A 1.0000 . ?
C28 C29 1.514(8) . ?
C28 H28A 1.0000 . ?
C29 C30 1.525(9) . ?
C29 H29A 1.0000 . ?
C30 H30A 1.0000 . ?
C31X O33X 1.378(12) . ?
C31X C32 1.485(8) . ?
C31X H31A 0.9900 . ?
C31X H31B 0.9900 . ?
O33X H33X 0.8400 . ?
C31Y O33Y 1.348(14) . ?
C31Y C32 1.485(8) . ?
C31Y H31C 0.9900 . ?
C31Y H31D 0.9900 . ?
O33Y H33Y 0.8400 . ?
C32 C33 1.533(8) . ?
C32 H32A 1.0000 . ?
C33 C34 1.505(8) . ?
C33 H33A 1.0000 . ?
C34 C35 1.528(8) . ?
C34 H34A 1.0000 . ?
C35 C36 1.527(8) . ?
C35 H35A 1.0000 . ?
C36 H36 1.0000 . ?
C37 C38 1.505(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.515(8) . ?
C38 H38 1.0000 . ?
C39 C40 1.526(8) . ?
C39 H39 1.0000 . ?
C40 C41 1.519(9) . ?
C40 H40 1.0000 . ?
C41 C42 1.520(8) . ?
C41 H41 1.0000 . ?
C42 H42 1.0000 . ?
O100 N100 1.302(11) . ?
N100 C100 1.3900 . ?
N100 C104 1.3900 . ?
C100 C101 1.3900 . ?
C100 H100 0.9500 . ?
C101 C102 1.3900 . ?
C101 H101 0.9500 . ?
C102 C103 1.3900 . ?
C102 C105 1.507(9) . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 C106 1.3900 . ?
C105 C110 1.3900 . ?
C106 C107 1.3900 . ?
C106 H106 0.9500 . ?
C107 C108 1.3900 . ?
C107 H107 0.9500 . ?
C108 C109 1.3900 . ?
C108 H108 0.9500 . ?
C109 C110 1.3900 . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
O200 N200 1.343(15) . ?
N200 C200 1.3900 . ?
N200 C204 1.3900 . ?
C200 C201 1.3900 . ?
C200 H200 0.9500 . ?
C201 C202 1.3900 . ?
C201 H201 0.9500 . ?
C202 C203 1.3900 . ?
C202 C205 1.497(12) . ?
C203 C204 1.3900 . ?
C203 H203 0.9500 . ?
C204 H204 0.9500 . ?
C205 C206 1.3900 . ?
C205 C210 1.3900 . ?
C206 C207 1.3900 . ?
C206 H206 0.9500 . ?
C207 C208 1.3900 . ?
C207 H207 0.9500 . ?
C208 C209 1.3900 . ?
C208 H208 0.9500 . ?
C209 C210 1.3900 . ?
C209 H209 0.9500 . ?
C210 H210 0.9500 . ?
O3W O15W 0.891(19) . ?
O5W O13W 1.228(19) . ?
O7W O8W 1.455(16) . ?
O9W O9W 1.43(3) 2_557 ?
O9W O12W 1.76(2) 4_546 ?
O11W O18W 0.840(16) . ?
O11W O16W 1.45(3) . ?
O12W O13W 1.53(3) . ?
O12W O9W 1.76(2) 4_556 ?
O14W O16W 0.94(3) . ?

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
C4 O1 H1 109.5 . . ?
C11 O2 H2 109.5 . . ?
C10 O3 H3 109.5 . . ?
C17 O4 H4 109.5 . . ?
C16 O5 H5 109.5 . . ?
C23 O6 H6 109.5 . . ?
C22 O7 H7 109.5 . . ?
C29 O8 H8 109.5 . . ?
C28 O9 H9 109.5 . . ?
C35 O10 H10 109.5 . . ?
C34 O11 H11 109.5 . . ?
C41 O12 H12 109.5 . . ?
C40 O13 H13 109.5 . . ?
C6 O14 C39 116.8(4) . . ?
C12 O15 C3 118.5(4) . . ?
C18 O16 C9 117.2(4) . . ?
C24 O17 C15 117.3(4) . . ?
C30 O18 C21 116.9(4) . . ?
C36 O19 C27 118.7(4) . . ?
C42 O20 C33 119.5(4) . . ?
C6 O21 C2 115.2(4) . . ?
C12 O22 C8 114.6(4) . . ?
C18 O23 C14 113.5(4) . . ?
C24 O24 C20 113.6(4) . . ?
C30 O25 C26 115.4(4) . . ?
C36 O26 C32 114.8(4) . . ?
C42 O27 C38 114.3(4) . . ?
C1 O28 H28 109.5 . . ?
C7 O29 H29 109.5 . . ?
C19 O31 H31 109.5 . . ?
C25 O32 H32 109.5 . . ?
C37 O34 H34 109.5 . . ?
C5 O35 H35 109.5 . . ?
O28 C1 C2 110.9(5) . . ?
O28 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
O28 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
O21 C2 C1 107.1(5) . . ?
O21 C2 C3 110.3(4) . . ?
C1 C2 C3 114.0(5) . . ?
O21 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
O15 C3 C4 107.6(4) . . ?
O15 C3 C2 108.9(4) . . ?
C4 C3 C2 111.0(5) . . ?
O15 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 . . ?
O1 C4 C3 110.7(5) . . ?
O1 C4 C5 109.5(4) . . ?
C3 C4 C5 109.9(4) . . ?
O1 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
O35 C5 C4 111.9(4) . . ?
O35 C5 C6 110.9(5) . . ?
C4 C5 C6 110.0(4) . . ?
O35 C5 H5A 108.0 . . ?
C4 C5 H5A 108.0 . . ?
C6 C5 H5A 108.0 . . ?
O14 C6 O21 111.2(4) . . ?
O14 C6 C5 107.7(4) . . ?
O21 C6 C5 109.9(5) . . ?
O14 C6 H6A 109.3 . . ?
O21 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
O29 C7 C8 112.5(5) . . ?
O29 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
O29 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
O22 C8 C7 107.1(4) . . ?
O22 C8 C9 108.9(4) . . ?
C7 C8 C9 111.0(5) . . ?
O22 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
O16 C9 C10 106.7(4) . . ?
O16 C9 C8 110.0(4) . . ?
C10 C9 C8 110.0(5) . . ?
O16 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
C8 C9 H9A 110.1 . . ?
O3 C10 C11 109.9(5) . . ?
O3 C10 C9 110.7(5) . . ?
C11 C10 C9 108.6(4) . . ?
O3 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
O2 C11 C10 111.4(5) . . ?
O2 C11 C12 110.6(5) . . ?
C10 C11 C12 109.9(5) . . ?
O2 C11 H11A 108.3 . . ?
C10 C11 H11A 108.3 . . ?
C12 C11 H11A 108.3 . . ?
O22 C12 O15 111.7(4) . . ?
O22 C12 C11 110.7(5) . . ?
O15 C12 C11 107.3(4) . . ?
O22 C12 H12A 109.0 . . ?
O15 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
O30X C13X C14 111.7(11) . . ?
O30X C13X H13A 109.3 . . ?
C14 C13X H13A 109.3 . . ?
O30X C13X H13B 109.3 . . ?
C14 C13X H13B 109.3 . . ?
H13A C13X H13B 107.9 . . ?
C13X O30X H30X 109.5 . . ?
O30Y C13Y C14 116(3) . . ?
O30Y C13Y H13C 108.2 . . ?
C14 C13Y H13C 108.2 . . ?
O30Y C13Y H13D 108.2 . . ?
C14 C13Y H13D 108.2 . . ?
H13C C13Y H13D 107.4 . . ?
C13Y O30Y H30Y 109.5 . . ?
O30Z C13Z C14 115(3) . . ?
O30Z C13Z H13E 108.6 . . ?
C14 C13Z H13E 108.6 . . ?
O30Z C13Z H13F 108.6 . . ?
C14 C13Z H13F 108.6 . . ?
H13E C13Z H13F 107.6 . . ?
C13Z O30Z H30Z 109.5 . . ?
O23 C14 C13Y 93.7(18) . . ?
O23 C14 C15 110.3(5) . . ?
C13Y C14 C15 114.7(15) . . ?
O23 C14 C13X 115.2(7) . . ?
C15 C14 C13X 112.0(7) . . ?
O23 C14 C13Z 93.7(14) . . ?
C15 C14 C13Z 102.8(13) . . ?
O23 C14 H14A 106.2 . . ?
C15 C14 H14A 106.2 . . ?
C13X C14 H14A 106.2 . . ?
O17 C15 C16 107.6(5) . . ?
O17 C15 C14 107.5(5) . . ?
C16 C15 C14 110.6(5) . . ?
O17 C15 H15A 110.3 . . ?
C16 C15 H15A 110.3 . . ?
C14 C15 H15A 110.3 . . ?
O5 C16 C15 110.9(5) . . ?
O5 C16 C17 109.8(5) . . ?
C15 C16 C17 109.0(5) . . ?
O5 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
O4 C17 C16 110.0(5) . . ?
O4 C17 C18 110.4(5) . . ?
C16 C17 C18 110.1(5) . . ?
O4 C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
C18 C17 H17A 108.7 . . ?
O23 C18 O16 111.8(5) . . ?
O23 C18 C17 110.8(5) . . ?
O16 C18 C17 107.4(5) . . ?
O23 C18 H18A 108.9 . . ?
O16 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
O31 C19 C20 112.2(5) . . ?
O31 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
O31 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
O24 C20 C19 107.0(4) . . ?
O24 C20 C21 111.4(5) . . ?
C19 C20 C21 113.1(5) . . ?
O24 C20 H20A 108.4 . . ?
C19 C20 H20A 108.4 . . ?
C21 C20 H20A 108.4 . . ?
O18 C21 C22 107.0(4) . . ?
O18 C21 C20 108.7(4) . . ?
C22 C21 C20 112.1(5) . . ?
O18 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
C20 C21 H21A 109.7 . . ?
O7 C22 C23 108.5(5) . . ?
O7 C22 C21 111.3(5) . . ?
C23 C22 C21 108.4(4) . . ?
O7 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
O6 C23 C22 110.5(4) . . ?
O6 C23 C24 110.0(5) . . ?
C22 C23 C24 110.2(5) . . ?
O6 C23 H23A 108.7 . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
O17 C24 O24 110.3(4) . . ?
O17 C24 C23 107.6(4) . . ?
O24 C24 C23 109.7(5) . . ?
O17 C24 H24A 109.7 . . ?
O24 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
O32 C25 C26 110.3(5) . . ?
O32 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
O32 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
O25 C26 C25 106.6(5) . . ?
O25 C26 C27 109.0(4) . . ?
C25 C26 C27 114.3(5) . . ?
O25 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26A 108.9 . . ?
O19 C27 C28 107.4(4) . . ?
O19 C27 C26 110.2(4) . . ?
C28 C27 C26 110.0(5) . . ?
O19 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
C26 C27 H27A 109.7 . . ?
O9 C28 C27 110.4(5) . . ?
O9 C28 C29 111.7(5) . . ?
C27 C28 C29 108.7(5) . . ?
O9 C28 H28A 108.7 . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
O8 C29 C28 111.1(5) . . ?
O8 C29 C30 108.9(5) . . ?
C28 C29 C30 110.9(5) . . ?
O8 C29 H29A 108.6 . . ?
C28 C29 H29A 108.6 . . ?
C30 C29 H29A 108.6 . . ?
O25 C30 O18 109.9(5) . . ?
O25 C30 C29 110.7(5) . . ?
O18 C30 C29 107.9(4) . . ?
O25 C30 H30A 109.4 . . ?
O18 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
O33X C31X C32 115.3(6) . . ?
O33X C31X H31A 108.5 . . ?
C32 C31X H31A 108.5 . . ?
O33X C31X H31B 108.5 . . ?
C32 C31X H31B 108.5 . . ?
H31A C31X H31B 107.5 . . ?
C31X O33X H33X 109.5 . . ?
O33Y C31Y C32 117.2(7) . . ?
O33Y C31Y H31C 108.0 . . ?
C32 C31Y H31C 108.0 . . ?
O33Y C31Y H31D 108.0 . . ?
C32 C31Y H31D 108.0 . . ?
H31C C31Y H31D 107.2 . . ?
C31Y O33Y H33Y 109.5 . . ?
O26 C32 C31Y 107.3(5) . . ?
O26 C32 C31X 107.3(5) . . ?
O26 C32 C33 110.0(4) . . ?
C31Y C32 C33 113.2(5) . . ?
C31X C32 C33 113.2(5) . . ?
O26 C32 H32A 108.7 . . ?
C31X C32 H32A 108.7 . . ?
C33 C32 H32A 108.7 . . ?
O20 C33 C34 107.5(4) . . ?
O20 C33 C32 108.7(4) . . ?
C34 C33 C32 112.5(5) . . ?
O20 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
O11 C34 C33 108.5(5) . . ?
O11 C34 C35 111.1(5) . . ?
C33 C34 C35 110.2(5) . . ?
O11 C34 H34A 109.0 . . ?
C33 C34 H34A 109.0 . . ?
C35 C34 H34A 109.0 . . ?
O10 C35 C36 110.4(5) . . ?
O10 C35 C34 111.9(5) . . ?
C36 C35 C34 108.5(5) . . ?
O10 C35 H35A 108.6 . . ?
C36 C35 H35A 108.6 . . ?
C34 C35 H35A 108.6 . . ?
O19 C36 O26 111.3(5) . . ?
O19 C36 C35 109.0(4) . . ?
O26 C36 C35 110.3(5) . . ?
O19 C36 H36 108.8 . . ?
O26 C36 H36 108.8 . . ?
C35 C36 H36 108.8 . . ?
O34 C37 C38 109.9(5) . . ?
O34 C37 H37A 109.7 . . ?
C38 C37 H37A 109.7 . . ?
O34 C37 H37B 109.7 . . ?
C38 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
O27 C38 C37 106.3(4) . . ?
O27 C38 C39 109.4(4) . . ?
C37 C38 C39 113.6(5) . . ?
O27 C38 H38 109.1 . . ?
C37 C38 H38 109.1 . . ?
C39 C38 H38 109.1 . . ?
O14 C39 C38 109.4(4) . . ?
O14 C39 C40 107.4(4) . . ?
C38 C39 C40 111.1(5) . . ?
O14 C39 H39 109.6 . . ?
C38 C39 H39 109.6 . . ?
C40 C39 H39 109.6 . . ?
O13 C40 C41 110.6(5) . . ?
O13 C40 C39 108.2(5) . . ?
C41 C40 C39 107.2(5) . . ?
O13 C40 H40 110.3 . . ?
C41 C40 H40 110.3 . . ?
C39 C40 H40 110.3 . . ?
O12 C41 C40 111.4(5) . . ?
O12 C41 C42 110.7(5) . . ?
C40 C41 C42 109.9(5) . . ?
O12 C41 H41 108.3 . . ?
C40 C41 H41 108.3 . . ?
C42 C41 H41 108.3 . . ?
O20 C42 O27 111.1(4) . . ?
O20 C42 C41 107.5(5) . . ?
O27 C42 C41 110.0(5) . . ?
O20 C42 H42 109.4 . . ?
O27 C42 H42 109.4 . . ?
C41 C42 H42 109.4 . . ?
O100 N100 C100 121.4(7) . . ?
O100 N100 C104 118.5(7) . . ?
C100 N100 C104 120.0 . . ?
C101 C100 N100 120.0 . . ?
C101 C100 H100 120.0 . . ?
N100 C100 H100 120.0 . . ?
C100 C101 C102 120.0 . . ?
C100 C101 H101 120.0 . . ?
C102 C101 H101 120.0 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 C105 120.9(8) . . ?
C101 C102 C105 119.0(8) . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 N100 120.0 . . ?
C103 C104 H104 120.0 . . ?
N100 C104 H104 120.0 . . ?
C106 C105 C110 120.0 . . ?
C106 C105 C102 120.3(7) . . ?
C110 C105 C102 119.6(7) . . ?
C107 C106 C105 120.0 . . ?
C107 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C108 C107 C106 120.0 . . ?
C108 C107 H107 120.0 . . ?
C106 C107 H107 120.0 . . ?
C107 C108 C109 120.0 . . ?
C107 C108 H108 120.0 . . ?
C109 C108 H108 120.0 . . ?
C110 C109 C108 120.0 . . ?
C110 C109 H109 120.0 . . ?
C108 C109 H109 120.0 . . ?
C109 C110 C105 120.0 . . ?
C109 C110 H110 120.0 . . ?
C105 C110 H110 120.0 . . ?
O200 N200 C200 124.4(10) . . ?
O200 N200 C204 115.6(10) . . ?
C200 N200 C204 120.0 . . ?
C201 C200 N200 120.0 . . ?
C201 C200 H200 120.0 . . ?
N200 C200 H200 120.0 . . ?
C200 C201 C202 120.0 . . ?
C200 C201 H201 120.0 . . ?
C202 C201 H201 120.0 . . ?
C201 C202 C203 120.0 . . ?
C201 C202 C205 119.3(10) . . ?
C203 C202 C205 120.7(10) . . ?
C204 C203 C202 120.0 . . ?
C204 C203 H203 120.0 . . ?
C202 C203 H203 120.0 . . ?
C203 C204 N200 120.0 . . ?
C203 C204 H204 120.0 . . ?
N200 C204 H204 120.0 . . ?
C206 C205 C210 120.0 . . ?
C206 C205 C202 121.7(9) . . ?
C210 C205 C202 118.3(9) . . ?
C207 C206 C205 120.0 . . ?
C207 C206 H206 120.0 . . ?
C205 C206 H206 120.0 . . ?
C206 C207 C208 120.0 . . ?
C206 C207 H207 120.0 . . ?
C208 C207 H207 120.0 . . ?
C209 C208 C207 120.0 . . ?
C209 C208 H208 120.0 . . ?
C207 C208 H208 120.0 . . ?
C208 C209 C210 120.0 . . ?
C208 C209 H209 120.0 . . ?
C210 C209 H209 120.0 . . ?
C209 C210 C205 120.0 . . ?
C209 C210 H210 120.0 . . ?
C205 C210 H210 120.0 . . ?
O9W O9W O12W 118.3(7) 2_557 4_546 ?
O18W O11W O16W 133(2) . . ?
O13W O12W O9W 116.9(14) . 4_556 ?
O5W O13W O12W 173.7(18) . . ?
O14W O16W O11W 156(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 O21 C2 C1 -179.1(4) . . . . ?
C6 O21 C2 C3 56.4(6) . . . . ?
O28 C1 C2 O21 -70.2(6) . . . . ?
O28 C1 C2 C3 52.1(7) . . . . ?
C12 O15 C3 C4 129.2(5) . . . . ?
C12 O15 C3 C2 -110.4(5) . . . . ?
O21 C2 C3 O15 -171.1(4) . . . . ?
C1 C2 C3 O15 68.4(6) . . . . ?
O21 C2 C3 C4 -52.8(6) . . . . ?
C1 C2 C3 C4 -173.3(5) . . . . ?
O15 C3 C4 O1 -65.6(5) . . . . ?
C2 C3 C4 O1 175.3(5) . . . . ?
O15 C3 C4 C5 173.3(4) . . . . ?
C2 C3 C4 C5 54.3(6) . . . . ?
O1 C4 C5 O35 58.3(6) . . . . ?
C3 C4 C5 O35 -179.9(5) . . . . ?
O1 C4 C5 C6 -177.9(4) . . . . ?
C3 C4 C5 C6 -56.1(6) . . . . ?
C39 O14 C6 O21 112.1(5) . . . . ?
C39 O14 C6 C5 -127.4(5) . . . . ?
C2 O21 C6 O14 60.6(6) . . . . ?
C2 O21 C6 C5 -58.6(6) . . . . ?
O35 C5 C6 O14 60.2(6) . . . . ?
C4 C5 C6 O14 -64.2(6) . . . . ?
O35 C5 C6 O21 -178.5(4) . . . . ?
C4 C5 C6 O21 57.2(6) . . . . ?
C12 O22 C8 C7 179.0(5) . . . . ?
C12 O22 C8 C9 58.8(6) . . . . ?
O29 C7 C8 O22 63.8(7) . . . . ?
O29 C7 C8 C9 -177.3(5) . . . . ?
C18 O16 C9 C10 125.7(5) . . . . ?
C18 O16 C9 C8 -115.1(5) . . . . ?
O22 C8 C9 O16 -173.3(4) . . . . ?
C7 C8 C9 O16 69.0(6) . . . . ?
O22 C8 C9 C10 -56.1(6) . . . . ?
C7 C8 C9 C10 -173.8(5) . . . . ?
O16 C9 C10 O3 -63.6(6) . . . . ?
C8 C9 C10 O3 177.2(4) . . . . ?
O16 C9 C10 C11 175.7(5) . . . . ?
C8 C9 C10 C11 56.5(6) . . . . ?
O3 C10 C11 O2 59.5(6) . . . . ?
C9 C10 C11 O2 -179.3(4) . . . . ?
O3 C10 C11 C12 -177.7(5) . . . . ?
C9 C10 C11 C12 -56.5(6) . . . . ?
C8 O22 C12 O15 59.7(6) . . . . ?
C8 O22 C12 C11 -59.9(6) . . . . ?
C3 O15 C12 O22 114.6(5) . . . . ?
C3 O15 C12 C11 -123.9(5) . . . . ?
O2 C11 C12 O22 -179.1(4) . . . . ?
C10 C11 C12 O22 57.5(6) . . . . ?
O2 C11 C12 O15 58.7(6) . . . . ?
C10 C11 C12 O15 -64.6(6) . . . . ?
C18 O23 C14 C13Y 176.4(14) . . . . ?
C18 O23 C14 C15 58.4(6) . . . . ?
C18 O23 C14 C13X -173.6(8) . . . . ?
C18 O23 C14 C13Z 163.5(12) . . . . ?
O30Y C13Y C14 O23 71(3) . . . . ?
O30Y C13Y C14 C15 -174(2) . . . . ?
O30X C13X C14 O23 60.8(13) . . . . ?
O30X C13X C14 C15 -172.0(9) . . . . ?
O30Z C13Z C14 O23 -54(2) . . . . ?
O30Z C13Z C14 C15 57(3) . . . . ?
C24 O17 C15 C16 122.4(5) . . . . ?
C24 O17 C15 C14 -118.4(5) . . . . ?
O23 C14 C15 O17 -172.6(4) . . . . ?
C13Y C14 C15 O17 83(2) . . . . ?
C13X C14 C15 O17 57.6(9) . . . . ?
C13Z C14 C15 O17 88.5(14) . . . . ?
O23 C14 C15 C16 -55.3(7) . . . . ?
C13Y C14 C15 C16 -159.5(19) . . . . ?
C13X C14 C15 C16 174.9(8) . . . . ?
C13Z C14 C15 C16 -154.2(14) . . . . ?
O17 C15 C16 O5 -67.1(6) . . . . ?
C14 C15 C16 O5 175.7(5) . . . . ?
O17 C15 C16 C17 172.0(5) . . . . ?
C14 C15 C16 C17 54.7(7) . . . . ?
O5 C16 C17 O4 61.2(7) . . . . ?
C15 C16 C17 O4 -177.2(5) . . . . ?
O5 C16 C17 C18 -176.9(5) . . . . ?
C15 C16 C17 C18 -55.2(7) . . . . ?
C14 O23 C18 O16 60.3(6) . . . . ?
C14 O23 C18 C17 -59.5(7) . . . . ?
C9 O16 C18 O23 110.6(5) . . . . ?
C9 O16 C18 C17 -127.6(5) . . . . ?
O4 C17 C18 O23 179.2(5) . . . . ?
C16 C17 C18 O23 57.5(7) . . . . ?
O4 C17 C18 O16 56.9(7) . . . . ?
C16 C17 C18 O16 -64.9(6) . . . . ?
C24 O24 C20 C19 179.5(5) . . . . ?
C24 O24 C20 C21 55.4(6) . . . . ?
O31 C19 C20 O24 -66.5(6) . . . . ?
O31 C19 C20 C21 56.5(7) . . . . ?
C30 O18 C21 C22 131.9(5) . . . . ?
C30 O18 C21 C20 -106.8(5) . . . . ?
O24 C20 C21 O18 -169.5(4) . . . . ?
C19 C20 C21 O18 69.9(6) . . . . ?
O24 C20 C21 C22 -51.5(6) . . . . ?
C19 C20 C21 C22 -172.0(5) . . . . ?
O18 C21 C22 O7 -69.1(6) . . . . ?
C20 C21 C22 O7 171.8(4) . . . . ?
O18 C21 C22 C23 171.7(5) . . . . ?
C20 C21 C22 C23 52.6(6) . . . . ?
O7 C22 C23 O6 60.3(6) . . . . ?
C21 C22 C23 O6 -178.7(5) . . . . ?
O7 C22 C23 C24 -177.9(4) . . . . ?
C21 C22 C23 C24 -56.9(6) . . . . ?
C15 O17 C24 O24 113.7(5) . . . . ?
C15 O17 C24 C23 -126.6(5) . . . . ?
C20 O24 C24 O17 58.4(6) . . . . ?
C20 O24 C24 C23 -60.0(6) . . . . ?
O6 C23 C24 O17 62.8(6) . . . . ?
C22 C23 C24 O17 -59.3(6) . . . . ?
O6 C23 C24 O24 -177.2(4) . . . . ?
C22 C23 C24 O24 60.7(6) . . . . ?
C30 O25 C26 C25 -177.7(5) . . . . ?
C30 O25 C26 C27 58.4(6) . . . . ?
O32 C25 C26 O25 -61.7(6) . . . . ?
O32 C25 C26 C27 58.8(7) . . . . ?
C36 O19 C27 C28 127.9(5) . . . . ?
C36 O19 C27 C26 -112.3(5) . . . . ?
O25 C26 C27 O19 -176.7(4) . . . . ?
C25 C26 C27 O19 64.1(6) . . . . ?
O25 C26 C27 C28 -58.4(6) . . . . ?
C25 C26 C27 C28 -177.6(5) . . . . ?
O19 C27 C28 O9 -59.1(6) . . . . ?
C26 C27 C28 O9 -179.0(4) . . . . ?
O19 C27 C28 C29 178.1(4) . . . . ?
C26 C27 C28 C29 58.2(6) . . . . ?
O9 C28 C29 O8 61.4(6) . . . . ?
C27 C28 C29 O8 -176.6(5) . . . . ?
O9 C28 C29 C30 -177.3(5) . . . . ?
C27 C28 C29 C30 -55.3(6) . . . . ?
C26 O25 C30 O18 63.3(6) . . . . ?
C26 O25 C30 C29 -55.8(6) . . . . ?
C21 O18 C30 O25 117.9(5) . . . . ?
C21 O18 C30 C29 -121.3(5) . . . . ?
O8 C29 C30 O25 175.8(4) . . . . ?
C28 C29 C30 O25 53.3(6) . . . . ?
O8 C29 C30 O18 55.5(6) . . . . ?
C28 C29 C30 O18 -67.0(6) . . . . ?
C36 O26 C32 C31Y 178.9(5) . . . . ?
C36 O26 C32 C31X 178.9(5) . . . . ?
C36 O26 C32 C33 55.3(6) . . . . ?
O33Y C31Y C32 O26 69.9(10) . . . . ?
O33Y C31Y C32 C33 -168.5(9) . . . . ?
O33X C31X C32 O26 -56.0(8) . . . . ?
O33X C31X C32 C33 65.6(8) . . . . ?
C42 O20 C33 C34 126.8(5) . . . . ?
C42 O20 C33 C32 -111.1(5) . . . . ?
O26 C32 C33 O20 -169.6(4) . . . . ?
C31Y C32 C33 O20 70.3(6) . . . . ?
C31X C32 C33 O20 70.3(6) . . . . ?
O26 C32 C33 C34 -50.7(7) . . . . ?
C31Y C32 C33 C34 -170.7(5) . . . . ?
C31X C32 C33 C34 -170.7(5) . . . . ?
O20 C33 C34 O11 -65.8(6) . . . . ?
C32 C33 C34 O11 174.5(5) . . . . ?
O20 C33 C34 C35 172.4(5) . . . . ?
C32 C33 C34 C35 52.8(7) . . . . ?
O11 C34 C35 O10 61.9(7) . . . . ?
C33 C34 C35 O10 -177.8(5) . . . . ?
O11 C34 C35 C36 -175.9(5) . . . . ?
C33 C34 C35 C36 -55.7(6) . . . . ?
C27 O19 C36 O26 112.8(5) . . . . ?
C27 O19 C36 C35 -125.3(5) . . . . ?
C32 O26 C36 O19 60.2(6) . . . . ?
C32 O26 C36 C35 -60.8(6) . . . . ?
O10 C35 C36 O19 59.7(6) . . . . ?
C34 C35 C36 O19 -63.4(6) . . . . ?
O10 C35 C36 O26 -177.9(5) . . . . ?
C34 C35 C36 O26 59.1(6) . . . . ?
C42 O27 C38 C37 -179.2(4) . . . . ?
C42 O27 C38 C39 57.8(6) . . . . ?
O34 C37 C38 O27 -63.4(5) . . . . ?
O34 C37 C38 C39 57.0(6) . . . . ?
C6 O14 C39 C38 -110.2(5) . . . . ?
C6 O14 C39 C40 129.1(5) . . . . ?
O27 C38 C39 O14 -174.6(4) . . . . ?
C37 C38 C39 O14 66.7(6) . . . . ?
O27 C38 C39 C40 -56.2(6) . . . . ?
C37 C38 C39 C40 -174.8(5) . . . . ?
O14 C39 C40 O13 -63.8(6) . . . . ?
C38 C39 C40 O13 176.6(5) . . . . ?
O14 C39 C40 C41 176.9(4) . . . . ?
C38 C39 C40 C41 57.2(6) . . . . ?
O13 C40 C41 O12 61.5(6) . . . . ?
C39 C40 C41 O12 179.2(5) . . . . ?
O13 C40 C41 C42 -175.5(5) . . . . ?
C39 C40 C41 C42 -57.8(6) . . . . ?
C33 O20 C42 O27 107.0(5) . . . . ?
C33 O20 C42 C41 -132.6(5) . . . . ?
C38 O27 C42 O20 59.4(6) . . . . ?
C38 O27 C42 C41 -59.4(6) . . . . ?
O12 C41 C42 O20 61.5(6) . . . . ?
C40 C41 C42 O20 -61.9(6) . . . . ?
O12 C41 C42 O27 -177.4(5) . . . . ?
C40 C41 C42 O27 59.1(6) . . . . ?
O100 N100 C100 C101 177.0(10) . . . . ?
C104 N100 C100 C101 0.0 . . . . ?
N100 C100 C101 C102 0.0 . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
C100 C101 C102 C105 -177.2(10) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C105 C102 C103 C104 177.2(11) . . . . ?
C102 C103 C104 N100 0.0 . . . . ?
O100 N100 C104 C103 -177.1(10) . . . . ?
C100 N100 C104 C103 0.0 . . . . ?
C103 C102 C105 C106 146.4(7) . . . . ?
C101 C102 C105 C106 -36.4(11) . . . . ?
C103 C102 C105 C110 -30.0(11) . . . . ?
C101 C102 C105 C110 147.3(7) . . . . ?
C110 C105 C106 C107 0.0 . . . . ?
C102 C105 C106 C107 -176.3(10) . . . . ?
C105 C106 C107 C108 0.0 . . . . ?
C106 C107 C108 C109 0.0 . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 C109 C110 C105 0.0 . . . . ?
C106 C105 C110 C109 0.0 . . . . ?
C102 C105 C110 C109 176.4(10) . . . . ?
O200 N200 C200 C201 -179.9(14) . . . . ?
C204 N200 C200 C201 0.0 . . . . ?
N200 C200 C201 C202 0.0 . . . . ?
C200 C201 C202 C203 0.0 . . . . ?
C200 C201 C202 C205 -178.0(12) . . . . ?
C201 C202 C203 C204 0.0 . . . . ?
C205 C202 C203 C204 178.0(12) . . . . ?
C202 C203 C204 N200 0.0 . . . . ?
O200 N200 C204 C203 179.9(13) . . . . ?
C200 N200 C204 C203 0.0 . . . . ?
C201 C202 C205 C206 -35.6(13) . . . . ?
C203 C202 C205 C206 146.4(8) . . . . ?
C201 C202 C205 C210 145.0(8) . . . . ?
C203 C202 C205 C210 -33.0(12) . . . . ?
C210 C205 C206 C207 0.0 . . . . ?
C202 C205 C206 C207 -179.3(11) . . . . ?
C205 C206 C207 C208 0.0 . . . . ?
C206 C207 C208 C209 0.0 . . . . ?
C207 C208 C209 C210 0.0 . . . . ?
C208 C209 C210 C205 0.0 . . . . ?
C206 C205 C210 C209 0.0 . . . . ?
C202 C205 C210 C209 179.3(10) . . . . ?
O18W O11W O16W O14W 7(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 0.84 2.10 2.782(6) 138.6 .
O2 H2 O6 0.84 1.95 2.753(6) 158.6 4_545
O3 H3 O4 0.84 2.01 2.749(7) 147.1 .
O4 H4 O9W 0.84 1.97 2.706(15) 146.1 1_554
O5 H5 O15W 0.84 2.38 3.15(2) 153.9 4_545
O6 H6 O5 0.84 2.02 2.753(6) 145.4 .
O7 H7 O8 0.84 2.09 2.794(6) 141.7 .
O8 H8 O11W 0.84 1.95 2.723(15) 152.1 .
O9 H9 O7 0.84 1.97 2.801(6) 171.9 2_655
O10 H10 O9 0.84 2.10 2.794(6) 139.8 .
O11 H11 O5 0.84 1.99 2.809(6) 165.6 2_655
O12 H12 O11 0.84 2.17 2.926(6) 150.6 .
O13 H13 O3 0.84 1.95 2.769(6) 166.0 2_655
O28 H28 O1W 0.84 1.90 2.737(7) 172.6 3_545
O29 H29 O100 0.84 2.16 3.000(11) 177.4 2_656
O32 H32 O1W 0.84 2.04 2.826(7) 155.8 2_656
O34 H34 O25 0.84 2.60 3.138(5) 123.5 4_646
O34 H34 O2W 0.84 2.12 2.823(7) 141.4 .
O35 H35 O13 0.84 2.07 2.825(6) 148.4 .

_refine_diff_density_max         0.840
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.070


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_chemical_properties_physical    'degrades when dry'
