# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

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

data_H.(2MCHN)
_database_code_depnum_ccdc_archive 'CCDC 1054466'
_audit_update_record             
;
2015-04-22 deposited with the CCDC.
2015-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H38 O2, C7 H12 O'
_chemical_formula_sum            'C37 H38 O3'
_chemical_formula_weight         530.67
_chemical_absolute_configuration rm


#the host compound was synthesised from the natural D-(+)-camphor
#absolute configuration was also established by the structure determination
#of the host containing a chiral reference molecule of known
#absolute configuration (either R or S 2-butanol) 

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

_symmetry_cell_setting           orthorhombic'
_symmetry_space_group_name_H-M   ' P212121'

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

_cell_length_a                   11.7327(15)
_cell_length_b                   17.388(2)
_cell_length_c                   31.903(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6508.5(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8904
_cell_measurement_theta_min      1.28
_cell_measurement_theta_max      27.10

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            78927
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         27.10
_reflns_number_total             14335
_reflns_number_gt                8904
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       APEX2(Bruker,2003)
_computing_cell_refinement       SAINT(Bruker,2001)
_computing_data_reduction        APEX2(Bruker,2003)
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XSEED
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1580P)²+1.2615P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.4(18)
_refine_ls_number_reflns         14335
_refine_ls_number_parameters     719
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.2667
_refine_ls_wR_factor_gt          0.2311
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O -0.2387(2) 0.16511(15) 0.74463(7) 0.0516(7) Uani 1 1 d . . .
H2 H -0.2239 0.1971 0.7678 0.062 Uiso 1 1 calc R . .
O21 O 0.7346(2) 0.26606(13) 0.81186(8) 0.0438(6) Uani 1 1 d . . .
H21 H 0.6903 0.2353 0.8303 0.053 Uiso 1 1 calc R . .
O31 O 1.2631(2) 0.56663(17) 0.54494(8) 0.0548(7) Uani 1 1 d . . .
H31 H 1.2207 0.5755 0.5652 0.066 Uiso 1 1 calc R . .
C31 C 1.2020(3) 0.5801(2) 0.50672(11) 0.0402(8) Uani 1 1 d . . .
C21 C 0.6857(3) 0.34166(19) 0.80912(10) 0.0354(7) Uani 1 1 d . . .
O51 O 0.2703(3) 0.41917(18) 0.57846(10) 0.0636(8) Uani 1 1 d . . .
H51 H 0.2652 0.4636 0.5618 0.076 Uiso 1 1 calc R . .
C11 C -0.0696(3) 0.2208(2) 0.71967(12) 0.0443(8) Uani 1 1 d . . .
C26 C 0.6926(3) 0.3851(2) 0.85185(11) 0.0401(8) Uani 1 1 d . . .
C22 C 0.7612(3) 0.3927(2) 0.78062(11) 0.0473(9) Uani 1 1 d . . .
H22A H 0.8271 0.3633 0.7697 0.057 Uiso 1 1 calc R . .
H22B H 0.7167 0.4130 0.7567 0.057 Uiso 1 1 calc R . .
C36 C 1.2109(3) 0.6662(2) 0.49251(12) 0.0449(8) Uani 1 1 d . . .
C19 C 0.4732(3) 0.3178(2) 0.78217(12) 0.0475(9) Uani 1 1 d . . .
C2 C -0.1857(3) 0.1965(2) 0.70812(10) 0.0374(7) Uani 1 1 d . . .
C3 C -0.2583(3) 0.2632(2) 0.68918(11) 0.0424(8) Uani 1 1 d . . .
H3A H -0.3273 0.2727 0.7062 0.051 Uiso 1 1 calc R . .
H3B H -0.2133 0.3113 0.6875 0.051 Uiso 1 1 calc R . .
C17 C 0.2659(4) 0.3410(3) 0.78297(16) 0.0679(13) Uani 1 1 d . . .
H17 H 0.2774 0.3826 0.8018 0.081 Uiso 1 1 calc R . .
C12 C 0.0231(3) 0.2400(2) 0.73113(12) 0.0505(9) Uani 1 1 d . . .
C16 C 0.3590(3) 0.2990(2) 0.76910(12) 0.0447(8) Uani 1 1 d . . .
C27 C 0.8167(3) 0.4162(2) 0.85195(12) 0.0494(9) Uani 1 1 d . . .
C20 C 0.5683(3) 0.3315(2) 0.79397(11) 0.0423(8) Uani 1 1 d . . .
C56 C 0.3258(3) 0.2825(3) 0.57961(13) 0.0525(10) Uani 1 1 d . . .
C43 C 0.8753(3) 0.5027(2) 0.52693(14) 0.0515(10) Uani 1 1 d . . .
C30 C 0.6528(4) 0.3369(3) 0.88865(12) 0.0583(11) Uani 1 1 d . . .
H30A H 0.6604 0.3667 0.9146 0.088 Uiso 1 1 calc R . .
H30B H 0.6996 0.2903 0.8906 0.088 Uiso 1 1 calc R . .
H30C H 0.5728 0.3225 0.8846 0.088 Uiso 1 1 calc R . .
C23 C 0.8010(4) 0.4586(2) 0.80962(13) 0.0545(10) Uani 1 1 d . . .
H23 H 0.8703 0.4865 0.7996 0.065 Uiso 1 1 calc R . .
C13 C 0.1368(3) 0.2602(2) 0.74379(12) 0.0488(9) Uani 1 1 d . . .
C46 C 0.6551(3) 0.4445(2) 0.53886(15) 0.0553(10) Uani 1 1 d . . .
C10 C -0.1561(4) 0.0544(2) 0.68637(14) 0.0569(10) Uani 1 1 d . . .
H10A H -0.2068 0.0379 0.7091 0.085 Uiso 1 1 calc R . .
H10B H -0.0772 0.0546 0.6964 0.085 Uiso 1 1 calc R . .
H10C H -0.1631 0.0187 0.6627 0.085 Uiso 1 1 calc R . .
C25 C 0.6235(4) 0.4597(2) 0.84667(14) 0.0552(10) Uani 1 1 d . . .
H25A H 0.5490 0.4494 0.8333 0.066 Uiso 1 1 calc R . .
H25B H 0.6105 0.4849 0.8741 0.066 Uiso 1 1 calc R . .
C51 C 0.3317(3) 0.3601(2) 0.55588(12) 0.0473(9) Uani 1 1 d . . .
C52 C 0.2705(4) 0.3406(2) 0.51371(12) 0.0555(10) Uani 1 1 d . . .
H52A H 0.2011 0.3722 0.5100 0.067 Uiso 1 1 calc R . .
H52B H 0.3219 0.3490 0.4895 0.067 Uiso 1 1 calc R . .
C7 C -0.3093(3) 0.1474(2) 0.65262(12) 0.0479(9) Uani 1 1 d . . .
C47 C 0.6768(4) 0.4993(3) 0.50770(16) 0.0644(12) Uani 1 1 d . . .
H47 H 0.6166 0.5173 0.4904 0.077 Uiso 1 1 calc R . .
C37 C 1.3248(4) 0.6662(3) 0.46729(17) 0.0665(13) Uani 1 1 d . . .
C28 C 0.9126(4) 0.3561(3) 0.85197(15) 0.0657(13) Uani 1 1 d . . .
H28A H 0.9865 0.3822 0.8540 0.099 Uiso 1 1 calc R . .
H28B H 0.9096 0.3263 0.8259 0.099 Uiso 1 1 calc R . .
H28C H 0.9030 0.3216 0.8760 0.099 Uiso 1 1 calc R . .
C50 C 0.4488(4) 0.3885(3) 0.54906(14) 0.0594(11) Uani 1 1 d . . .
C35 C 1.1243(4) 0.6765(3) 0.45702(13) 0.0542(10) Uani 1 1 d . . .
H35A H 1.1154 0.7315 0.4496 0.065 Uiso 1 1 calc R . .
H35B H 1.0491 0.6553 0.4649 0.065 Uiso 1 1 calc R . .
C15 C 0.3390(4) 0.2390(3) 0.74186(15) 0.0686(13) Uani 1 1 d . . .
H15 H 0.4016 0.2101 0.7314 0.082 Uiso 1 1 calc R . .
C14 C 0.2290(4) 0.2199(3) 0.72946(15) 0.0656(12) Uani 1 1 d . . .
H14 H 0.2177 0.1781 0.7107 0.079 Uiso 1 1 calc R . .
C5 C -0.1809(4) 0.2357(3) 0.61863(13) 0.0574(10) Uani 1 1 d . . .
H5A H -0.1397 0.2850 0.6219 0.069 Uiso 1 1 calc R . .
H5B H -0.1981 0.2274 0.5886 0.069 Uiso 1 1 calc R . .
C4 C -0.2901(3) 0.2343(2) 0.64526(12) 0.0481(9) Uani 1 1 d . . .
H4 H -0.3564 0.2615 0.6323 0.058 Uiso 1 1 calc R . .
C45 C 0.7457(4) 0.4202(3) 0.56397(16) 0.0670(13) Uani 1 1 d . . .
H45 H 0.7323 0.3836 0.5855 0.080 Uiso 1 1 calc R . .
C32 C 1.2597(4) 0.5368(2) 0.46982(13) 0.0557(10) Uani 1 1 d . . .
H32A H 1.3302 0.5106 0.4791 0.067 Uiso 1 1 calc R . .
H32B H 1.2074 0.4983 0.4575 0.067 Uiso 1 1 calc R . .
C8 C -0.3273(4) 0.1018(3) 0.61176(15) 0.0692(13) Uani 1 1 d . . .
H8A H -0.3992 0.1177 0.5987 0.104 Uiso 1 1 calc R . .
H8B H -0.3302 0.0467 0.6181 0.104 Uiso 1 1 calc R . .
H8C H -0.2641 0.1121 0.5925 0.104 Uiso 1 1 calc R . .
C42 C 0.9902(4) 0.5311(2) 0.52004(14) 0.0526(9) Uani 1 1 d . . .
C18 C 0.1577(3) 0.3235(3) 0.76996(17) 0.0685(13) Uani 1 1 d . . .
H18 H 0.0958 0.3547 0.7788 0.082 Uiso 1 1 calc R . .
C58 C 0.1032(3) 0.2923(3) 0.57805(17) 0.0667(13) Uani 1 1 d . . .
H58A H 0.0356 0.2666 0.5668 0.100 Uiso 1 1 calc R . .
H58B H 0.1069 0.3450 0.5672 0.100 Uiso 1 1 calc R . .
H58C H 0.0988 0.2937 0.6087 0.100 Uiso 1 1 calc R . .
C48 C 0.7861(4) 0.5271(3) 0.50227(15) 0.0600(11) Uani 1 1 d . . .
H48 H 0.8000 0.5641 0.4809 0.072 Uiso 1 1 calc R . .
C49 C 0.5421(4) 0.4140(3) 0.54459(14) 0.0601(11) Uani 1 1 d . . .
C57 C 0.2103(4) 0.2483(2) 0.56468(14) 0.0561(10) Uani 1 1 d . . .
C6 C -0.1115(3) 0.1677(3) 0.63709(12) 0.0510(10) Uani 1 1 d . . .
H6A H -0.0380 0.1858 0.6487 0.061 Uiso 1 1 calc R . .
H6B H -0.0963 0.1283 0.6154 0.061 Uiso 1 1 calc R . .
C44 C 0.8538(4) 0.4486(3) 0.55800(17) 0.0670(13) Uani 1 1 d . . .
H44 H 0.9144 0.4311 0.5753 0.080 Uiso 1 1 calc R . .
C53 C 0.2407(4) 0.2560(3) 0.51843(15) 0.0664(12) Uani 1 1 d . . .
H53 H 0.1804 0.2374 0.4988 0.080 Uiso 1 1 calc R . .
C9 C -0.4108(3) 0.1290(3) 0.68105(14) 0.0567(11) Uani 1 1 d . . .
H9A H -0.4055 0.0755 0.6906 0.085 Uiso 1 1 calc R . .
H9B H -0.4818 0.1361 0.6654 0.085 Uiso 1 1 calc R . .
H9C H -0.4100 0.1634 0.7053 0.085 Uiso 1 1 calc R . .
C24 C 0.6992(4) 0.5099(2) 0.81833(16) 0.0645(12) Uani 1 1 d . . .
H24A H 0.6592 0.5236 0.7921 0.077 Uiso 1 1 calc R . .
H24B H 0.7227 0.5576 0.8329 0.077 Uiso 1 1 calc R . .
C33 C 1.2867(4) 0.6009(3) 0.43842(16) 0.0713(13) Uani 1 1 d . . .
H33 H 1.3445 0.5862 0.4168 0.086 Uiso 1 1 calc R . .
C40 C 1.1972(4) 0.7226(3) 0.52786(15) 0.0659(12) Uani 1 1 d . . .
H40A H 1.2600 0.7162 0.5478 0.099 Uiso 1 1 calc R . .
H40B H 1.1245 0.7132 0.5421 0.099 Uiso 1 1 calc R . .
H40C H 1.1982 0.7751 0.5167 0.099 Uiso 1 1 calc R . .
C59 C 0.1906(5) 0.1643(3) 0.5789(2) 0.0930(19) Uani 1 1 d . . .
H59A H 0.1203 0.1446 0.5663 0.140 Uiso 1 1 calc R . .
H59B H 0.1839 0.1626 0.6095 0.140 Uiso 1 1 calc R . .
H59C H 0.2551 0.1324 0.5700 0.140 Uiso 1 1 calc R . .
C29 C 0.8423(4) 0.4684(3) 0.88927(15) 0.0675(13) Uani 1 1 d . . .
H29A H 0.9110 0.4987 0.8835 0.101 Uiso 1 1 calc R . .
H29B H 0.8546 0.4369 0.9143 0.101 Uiso 1 1 calc R . .
H29C H 0.7778 0.5031 0.8940 0.101 Uiso 1 1 calc R . .
C41 C 1.0830(3) 0.5542(2) 0.51360(13) 0.0475(9) Uani 1 1 d . . .
C1 C -0.1891(3) 0.1349(2) 0.67226(11) 0.0416(8) Uani 1 1 d . . .
O61 O 0.4057(5) 0.6619(4) 0.65167(19) 0.093(2) Uiso 0.686(7) 1 d PD A 1
C55 C 0.4105(4) 0.2290(3) 0.55766(18) 0.0745(14) Uani 1 1 d . . .
H55A H 0.4850 0.2547 0.5537 0.089 Uiso 1 1 calc R . .
H55B H 0.4221 0.1813 0.5741 0.089 Uiso 1 1 calc R . .
C60 C 0.3456(5) 0.2909(4) 0.62672(16) 0.0811(16) Uani 1 1 d . . .
H60A H 0.4156 0.3204 0.6316 0.122 Uiso 1 1 calc R . .
H60B H 0.3531 0.2398 0.6394 0.122 Uiso 1 1 calc R . .
H60C H 0.2809 0.3179 0.6394 0.122 Uiso 1 1 calc R . .
C34 C 1.1777(5) 0.6307(3) 0.42042(15) 0.0784(15) Uani 1 1 d . . .
H34A H 1.1273 0.5879 0.4116 0.094 Uiso 1 1 calc R . .
H34B H 1.1924 0.6644 0.3960 0.094 Uiso 1 1 calc R . .
C54 C 0.3547(5) 0.2115(3) 0.5157(2) 0.0823(16) Uani 1 1 d . . .
H54A H 0.3415 0.1556 0.5123 0.099 Uiso 1 1 calc R . .
H54B H 0.4020 0.2302 0.4921 0.099 Uiso 1 1 calc R . .
C38 C 1.4326(4) 0.6504(3) 0.4926(2) 0.0916(19) Uani 1 1 d . . .
H38A H 1.4994 0.6555 0.4744 0.137 Uiso 1 1 calc R . .
H38B H 1.4295 0.5981 0.5040 0.137 Uiso 1 1 calc R . .
H38C H 1.4381 0.6874 0.5157 0.137 Uiso 1 1 calc R . .
C39 C 1.3476(5) 0.7417(4) 0.4442(3) 0.108(2) Uani 1 1 d . . .
H39A H 1.4224 0.7392 0.4306 0.162 Uiso 1 1 calc R . .
H39B H 1.3466 0.7843 0.4643 0.162 Uiso 1 1 calc R . .
H39C H 1.2885 0.7498 0.4230 0.162 Uiso 1 1 calc R . .
C63 C 0.4599(10) 0.4930(6) 0.7157(3) 0.105(3) Uiso 0.686(7) 1 d PD A 1
C61 C 0.4512(9) 0.6024(5) 0.6621(3) 0.117(4) Uiso 0.686(7) 1 d PD A 1
C66 C 0.5428(8) 0.5697(6) 0.6327(3) 0.112(3) Uiso 0.686(7) 1 d PD A 1
C65 C 0.6122(11) 0.5055(8) 0.6536(5) 0.182(7) Uiso 0.686(7) 1 d PD A 1
C68 C 0.5773(16) 0.6308(9) 0.6003(5) 0.170(6) Uiso 0.686(7) 1 d PD A 1
C74 C 0.4678(13) 0.5460(14) 0.6968(5) 0.103(7) Uiso 0.314(7) 1 d PD A 2
O76 O 0.1181(10) 0.6144(7) 0.6174(3) 0.178(4) Uiso 0.711(7) 1 d PD B 1
C76 C 0.0812(10) 0.5747(7) 0.6455(4) 0.121(4) Uiso 0.711(7) 1 d PD B 1
C82 C -0.0907(15) 0.6669(10) 0.6556(5) 0.169(6) Uiso 0.711(7) 1 d PD B 1
C80 C -0.0782(11) 0.5304(7) 0.6869(5) 0.137(4) Uiso 0.711(7) 1 d PD B 1
C79 C -0.0044(13) 0.4651(8) 0.7046(5) 0.176(6) Uiso 0.711(7) 1 d PD B 1
C81 C -0.0144(12) 0.6039(7) 0.6742(5) 0.217(9) Uiso 0.711(7) 1 d PD B 1
C77 C 0.134(2) 0.5047(11) 0.6674(11) 0.338(17) Uiso 0.711(7) 1 d PD B 1
C78 C 0.0808(13) 0.4254(10) 0.6752(5) 0.169(6) Uiso 0.711(7) 1 d PD B 1
O69 O 0.3469(10) 0.4843(6) 0.6466(3) 0.075(4) Uiso 0.314(7) 1 d PD A 2
O83 O 0.1533(10) 0.5508(7) 0.7121(3) 0.075(4) Uiso 0.289(7) 1 d PD B 2
C69 C 0.3842(14) 0.5445(7) 0.6599(4) 0.083(5) Uiso 0.314(7) 1 d PD A 2
C88 C 0.0252(10) 0.4944(8) 0.6674(5) 0.074(5) Uiso 0.289(7) 1 d PD B 2
C72 C 0.5965(18) 0.6387(11) 0.6588(6) 0.099(6) Uiso 0.314(7) 1 d PD A 2
C87 C -0.0939(12) 0.5215(10) 0.6540(6) 0.077(5) Uiso 0.289(7) 1 d PD B 2
C83 C 0.1111(14) 0.5581(8) 0.6778(4) 0.076(5) Uiso 0.289(7) 1 d PD B 2
C70 C 0.4117(15) 0.6063(10) 0.6270(6) 0.093(6) Uiso 0.314(7) 1 d PD A 2
C86 C -0.102(2) 0.5972(9) 0.6294(7) 0.113(8) Uiso 0.289(7) 1 d PD B 2
C73 C 0.5909(14) 0.5743(12) 0.6917(7) 0.114(7) Uiso 0.314(7) 1 d PD A 2
C89 C 0.108(2) 0.4533(17) 0.6375(9) 0.130(10) Uiso 0.289(7) 1 d PD B 2
C84 C 0.1014(15) 0.6352(10) 0.6545(7) 0.101(7) Uiso 0.289(7) 1 d PD B 2
C85 C -0.0263(14) 0.6543(12) 0.6532(7) 0.088(6) Uiso 0.289(7) 1 d PD B 2
C75 C 0.404(5) 0.473(2) 0.7106(18) 0.25(3) Uiso 0.314(7) 1 d PD A 2
C71 C 0.5319(15) 0.6359(16) 0.6170(6) 0.122(9) Uiso 0.314(7) 1 d PD A 2
C64B C 0.5464(10) 0.4567(7) 0.6856(4) 0.128(4) Uiso 0.686(7) 1 d PD A 1
C62 C 0.4602(14) 0.5803(6) 0.7085(3) 0.156(6) Uiso 0.686(7) 1 d PD A 1


_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
O2 C2 1.429(4) . ?
O2 H2 0.9400 . ?
O21 C21 1.437(4) . ?
O21 H21 0.9500 . ?
O31 C31 1.433(4) . ?
O31 H31 0.8300 . ?
C31 C41 1.483(5) . ?
C31 C32 1.552(5) . ?
C31 C36 1.569(5) . ?
C21 C20 1.471(5) . ?
C21 C22 1.548(5) . ?
C21 C26 1.560(5) . ?
O51 C51 1.447(5) . ?
O51 H51 0.9400 . ?
C11 C12 1.195(5) . ?
C11 C2 1.472(5) . ?
C26 C30 1.516(5) . ?
C26 C25 1.540(5) . ?
C26 C27 1.553(5) . ?
C22 C23 1.546(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C36 C40 1.502(6) . ?
C36 C35 1.531(5) . ?
C36 C37 1.561(6) . ?
C19 C20 1.201(5) . ?
C19 C16 1.441(5) . ?
C2 C3 1.560(5) . ?
C2 C1 1.568(5) . ?
C3 C4 1.535(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C17 C18 1.370(6) . ?
C17 C16 1.386(6) . ?
C17 H17 0.9500 . ?
C12 C13 1.438(5) . ?
C16 C15 1.379(6) . ?
C27 C29 1.527(5) . ?
C27 C28 1.536(6) . ?
C27 C23 1.549(6) . ?
C56 C60 1.528(7) . ?
C56 C55 1.531(7) . ?
C56 C51 1.548(6) . ?
C56 C57 1.554(6) . ?
C43 C48 1.377(6) . ?
C43 C44 1.389(6) . ?
C43 C42 1.452(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C23 C24 1.516(6) . ?
C23 H23 1.0000 . ?
C13 C14 1.368(6) . ?
C13 C18 1.403(6) . ?
C46 C45 1.396(6) . ?
C46 C47 1.400(6) . ?
C46 C49 1.440(5) . ?
C10 C1 1.520(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C25 C24 1.539(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C51 C50 1.476(5) . ?
C51 C52 1.562(6) . ?
C52 C53 1.520(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C7 C9 1.531(6) . ?
C7 C8 1.540(6) . ?
C7 C4 1.546(6) . ?
C7 C1 1.558(5) . ?
C47 C48 1.381(6) . ?
C47 H47 0.9500 . ?
C37 C38 1.525(7) . ?
C37 C39 1.528(7) . ?
C37 C33 1.529(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C50 C49 1.190(6) . ?
C35 C34 1.546(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C15 C14 1.390(6) . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?
C5 C4 1.537(6) . ?
C5 C6 1.552(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 H4 1.0000 . ?
C45 C44 1.375(6) . ?
C45 H45 0.9500 . ?
C32 C33 1.531(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C42 C41 1.178(5) . ?
C18 H18 0.9500 . ?
C58 C57 1.532(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C48 H48 0.9500 . ?
C57 C53 1.524(6) . ?
C57 C59 1.547(6) . ?
C6 C1 1.553(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C44 H44 0.9500 . ?
C53 C54 1.548(8) . ?
C53 H53 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C33 C34 1.494(8) . ?
C33 H33 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O61 C61 1.2098(10) . ?
C55 C54 1.521(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C63 C64B 1.5349(10) . ?
C63 C62 1.5350(11) . ?
C61 C66 1.5352(10) . ?
C61 C62 1.5354(10) . ?
C66 C65 1.5346(10) . ?
C66 C68 1.5345(10) . ?
C65 C64B 1.5347(10) . ?
C74 C75 1.5349(11) . ?
C74 C73 1.5351(11) . ?
C74 C69 1.5350(10) . ?
O76 C76 1.2102(10) . ?
C76 C81 1.5350(10) . ?
C76 C77 1.5350(10) . ?
C82 C81 1.5347(10) . ?
C80 C79 1.5349(10) . ?
C80 C81 1.5352(11) . ?
C79 C78 1.5347(10) . ?
C77 C78 1.5348(11) . ?
O69 C69 1.2102(10) . ?
O83 C83 1.2098(10) . ?
C69 C70 1.5351(10) . ?
C88 C83 1.5346(11) . ?
C88 C89 1.5349(10) . ?
C88 C87 1.5350(10) . ?
C72 C73 1.5350(10) . ?
C72 C71 1.5351(10) . ?
C87 C86 1.5350(10) . ?
C83 C84 1.5349(10) . ?
C70 C71 1.5351(11) . ?
C86 C85 1.5352(11) . ?
C84 C85 1.5349(11) . ?

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
C2 O2 H2 109.5 . . ?
C21 O21 H21 109.5 . . ?
C31 O31 H31 109.5 . . ?
O31 C31 C41 107.2(3) . . ?
O31 C31 C32 110.4(3) . . ?
C41 C31 C32 112.1(3) . . ?
O31 C31 C36 111.6(3) . . ?
C41 C31 C36 113.2(3) . . ?
C32 C31 C36 102.4(3) . . ?
O21 C21 C20 106.5(3) . . ?
O21 C21 C22 109.4(3) . . ?
C20 C21 C22 114.3(3) . . ?
O21 C21 C26 111.6(3) . . ?
C20 C21 C26 113.2(3) . . ?
C22 C21 C26 101.9(3) . . ?
C51 O51 H51 109.5 . . ?
C12 C11 C2 176.7(4) . . ?
C30 C26 C25 112.8(3) . . ?
C30 C26 C27 118.7(3) . . ?
C25 C26 C27 101.5(3) . . ?
C30 C26 C21 113.2(3) . . ?
C25 C26 C21 106.7(3) . . ?
C27 C26 C21 102.7(3) . . ?
C23 C22 C21 104.2(3) . . ?
C23 C22 H22A 110.9 . . ?
C21 C22 H22A 110.9 . . ?
C23 C22 H22B 110.9 . . ?
C21 C22 H22B 110.9 . . ?
H22A C22 H22B 108.9 . . ?
C40 C36 C35 114.1(3) . . ?
C40 C36 C37 118.6(4) . . ?
C35 C36 C37 100.8(3) . . ?
C40 C36 C31 113.5(3) . . ?
C35 C36 C31 106.3(3) . . ?
C37 C36 C31 101.9(3) . . ?
C20 C19 C16 177.9(4) . . ?
O2 C2 C11 107.9(3) . . ?
O2 C2 C3 111.2(3) . . ?
C11 C2 C3 112.9(3) . . ?
O2 C2 C1 108.8(3) . . ?
C11 C2 C1 113.7(3) . . ?
C3 C2 C1 102.2(3) . . ?
C4 C3 C2 104.1(3) . . ?
C4 C3 H3A 110.9 . . ?
C2 C3 H3A 110.9 . . ?
C4 C3 H3B 110.9 . . ?
C2 C3 H3B 110.9 . . ?
H3A C3 H3B 109.0 . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C11 C12 C13 177.3(5) . . ?
C15 C16 C17 117.8(3) . . ?
C15 C16 C19 120.8(4) . . ?
C17 C16 C19 121.4(4) . . ?
C29 C27 C28 105.0(3) . . ?
C29 C27 C23 114.9(4) . . ?
C28 C27 C23 114.3(4) . . ?
C29 C27 C26 113.2(3) . . ?
C28 C27 C26 116.7(4) . . ?
C23 C27 C26 93.0(3) . . ?
C19 C20 C21 175.4(4) . . ?
C60 C56 C55 114.1(4) . . ?
C60 C56 C51 113.0(4) . . ?
C55 C56 C51 106.1(3) . . ?
C60 C56 C57 118.1(4) . . ?
C55 C56 C57 101.1(4) . . ?
C51 C56 C57 102.9(3) . . ?
C48 C43 C44 118.6(4) . . ?
C48 C43 C42 121.0(4) . . ?
C44 C43 C42 120.4(4) . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C23 C22 107.9(3) . . ?
C24 C23 C27 102.3(3) . . ?
C22 C23 C27 101.8(3) . . ?
C24 C23 H23 114.4 . . ?
C22 C23 H23 114.4 . . ?
C27 C23 H23 114.4 . . ?
C14 C13 C18 117.6(4) . . ?
C14 C13 C12 121.0(4) . . ?
C18 C13 C12 121.4(4) . . ?
C45 C46 C47 118.4(4) . . ?
C45 C46 C49 121.1(4) . . ?
C47 C46 C49 120.5(4) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C24 C25 C26 103.7(3) . . ?
C24 C25 H25A 111.0 . . ?
C26 C25 H25A 111.0 . . ?
C24 C25 H25B 111.0 . . ?
C26 C25 H25B 111.0 . . ?
H25A C25 H25B 109.0 . . ?
O51 C51 C50 107.5(3) . . ?
O51 C51 C56 110.6(3) . . ?
C50 C51 C56 113.9(3) . . ?
O51 C51 C52 110.7(3) . . ?
C50 C51 C52 111.9(3) . . ?
C56 C51 C52 102.2(3) . . ?
C53 C52 C51 103.3(3) . . ?
C53 C52 H52A 111.1 . . ?
C51 C52 H52A 111.1 . . ?
C53 C52 H52B 111.1 . . ?
C51 C52 H52B 111.1 . . ?
H52A C52 H52B 109.1 . . ?
C9 C7 C8 106.7(3) . . ?
C9 C7 C4 114.1(3) . . ?
C8 C7 C4 113.2(4) . . ?
C9 C7 C1 115.9(3) . . ?
C8 C7 C1 113.2(3) . . ?
C4 C7 C1 93.7(3) . . ?
C48 C47 C46 119.7(4) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C38 C37 C39 105.4(4) . . ?
C38 C37 C33 115.3(4) . . ?
C39 C37 C33 113.5(5) . . ?
C38 C37 C36 115.9(4) . . ?
C39 C37 C36 113.5(4) . . ?
C33 C37 C36 93.4(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C49 C50 C51 177.2(5) . . ?
C36 C35 C34 103.3(4) . . ?
C36 C35 H35A 111.1 . . ?
C34 C35 H35A 111.1 . . ?
C36 C35 H35B 111.1 . . ?
C34 C35 H35B 111.1 . . ?
H35A C35 H35B 109.1 . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C13 C14 C15 121.1(4) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C4 C5 C6 102.4(3) . . ?
C4 C5 H5A 111.3 . . ?
C6 C5 H5A 111.3 . . ?
C4 C5 H5B 111.3 . . ?
C6 C5 H5B 111.3 . . ?
H5A C5 H5B 109.2 . . ?
C3 C4 C5 107.3(3) . . ?
C3 C4 C7 102.5(3) . . ?
C5 C4 C7 102.8(3) . . ?
C3 C4 H4 114.3 . . ?
C5 C4 H4 114.3 . . ?
C7 C4 H4 114.3 . . ?
C44 C45 C46 121.0(4) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C33 C32 C31 103.5(3) . . ?
C33 C32 H32A 111.1 . . ?
C31 C32 H32A 111.1 . . ?
C33 C32 H32B 111.1 . . ?
C31 C32 H32B 111.1 . . ?
H32A C32 H32B 109.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C41 C42 C43 178.6(5) . . ?
C17 C18 C13 121.1(4) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C43 C48 C47 121.8(4) . . ?
C43 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C50 C49 C46 179.5(6) . . ?
C53 C57 C58 114.7(4) . . ?
C53 C57 C59 113.8(4) . . ?
C58 C57 C59 105.5(4) . . ?
C53 C57 C56 93.4(3) . . ?
C58 C57 C56 115.9(4) . . ?
C59 C57 C56 113.7(4) . . ?
C5 C6 C1 104.3(3) . . ?
C5 C6 H6A 110.9 . . ?
C1 C6 H6A 110.9 . . ?
C5 C6 H6B 110.9 . . ?
C1 C6 H6B 110.9 . . ?
H6A C6 H6B 108.9 . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C52 C53 C57 103.6(4) . . ?
C52 C53 C54 106.2(4) . . ?
C57 C53 C54 102.3(4) . . ?
C52 C53 H53 114.5 . . ?
C57 C53 H53 114.5 . . ?
C54 C53 H53 114.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C23 C24 C25 103.2(3) . . ?
C23 C24 H24A 111.1 . . ?
C25 C24 H24A 111.1 . . ?
C23 C24 H24B 111.1 . . ?
C25 C24 H24B 111.1 . . ?
H24A C24 H24B 109.1 . . ?
C34 C33 C37 103.0(4) . . ?
C34 C33 C32 109.1(4) . . ?
C37 C33 C32 101.9(4) . . ?
C34 C33 H33 113.9 . . ?
C37 C33 H33 113.9 . . ?
C32 C33 H33 113.9 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C42 C41 C31 177.2(4) . . ?
C10 C1 C6 113.8(3) . . ?
C10 C1 C7 118.5(3) . . ?
C6 C1 C7 100.9(3) . . ?
C10 C1 C2 114.0(3) . . ?
C6 C1 C2 105.2(3) . . ?
C7 C1 C2 102.8(3) . . ?
C54 C55 C56 104.2(4) . . ?
C54 C55 H55A 110.9 . . ?
C56 C55 H55A 110.9 . . ?
C54 C55 H55B 110.9 . . ?
C56 C55 H55B 110.9 . . ?
H55A C55 H55B 108.9 . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C33 C34 C35 103.6(4) . . ?
C33 C34 H34A 111.0 . . ?
C35 C34 H34A 111.0 . . ?
C33 C34 H34B 111.0 . . ?
C35 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
C55 C54 C53 102.8(4) . . ?
C55 C54 H54A 111.2 . . ?
C53 C54 H54A 111.2 . . ?
C55 C54 H54B 111.2 . . ?
C53 C54 H54B 111.2 . . ?
H54A C54 H54B 109.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C64B C63 C62 108.1(11) . . ?
O61 C61 C66 117.3(8) . . ?
O61 C61 C62 120.6(8) . . ?
C66 C61 C62 116.7(9) . . ?
C65 C66 C68 131.0(11) . . ?
C65 C66 C61 112.0(9) . . ?
C68 C66 C61 109.8(10) . . ?
C66 C65 C64B 115.1(11) . . ?
C75 C74 C73 139(3) . . ?
C75 C74 C69 84(3) . . ?
C73 C74 C69 121.6(16) . . ?
O76 C76 C81 120.9(12) . . ?
O76 C76 C77 130.1(17) . . ?
C81 C76 C77 106.6(16) . . ?
C79 C80 C81 115.9(12) . . ?
C78 C79 C80 118.3(13) . . ?
C82 C81 C76 115.5(13) . . ?
C82 C81 C80 114.3(13) . . ?
C76 C81 C80 103.7(10) . . ?
C78 C77 C76 128.3(17) . . ?
C77 C78 C79 87.7(17) . . ?
O69 C69 C70 116.2(13) . . ?
O69 C69 C74 120.9(15) . . ?
C70 C69 C74 112.3(13) . . ?
C83 C88 C89 93.2(16) . . ?
C83 C88 C87 115.8(13) . . ?
C89 C88 C87 123.0(18) . . ?
C73 C72 C71 123.4(18) . . ?
C86 C87 C88 117.7(16) . . ?
O83 C83 C88 112.9(12) . . ?
O83 C83 C84 124.1(15) . . ?
C88 C83 C84 118.5(13) . . ?
C69 C70 C71 124.8(17) . . ?
C87 C86 C85 105.3(15) . . ?
C74 C73 C72 110.4(16) . . ?
C85 C84 C83 106.0(15) . . ?
C84 C85 C86 116.0(19) . . ?
C70 C71 C72 106.4(17) . . ?
C65 C64B C63 121.5(11) . . ?
C63 C62 C61 113.1(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
O2 H2 O21 0.94 1.91 2.789(3) 154.3 1_455
O31 H31 O76 0.83 2.16 2.989(12) 172.4 1_655
O51 H51 O31 0.94 1.87 2.780(4) 162.0 1_455

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.060
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_H.(3MCHN)
_database_code_depnum_ccdc_archive 'CCDC 1054467'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.
2015-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H38 O2, C7 H12 O'
_chemical_formula_sum            'C37 H50 O3'
_chemical_formula_weight         542.77
_chemical_absolute_configuration rm

#the host compound was synthesised from the natural D-(+)-camphor
#absolute configuration was also established by the structure determination
#of the host containing a chiral reference molecule of known
#absolute configuration (either R or S 2-butanol)

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   11.719(2)
_cell_length_b                   17.993(4)
_cell_length_c                   30.484(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6428(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    13434
_cell_measurement_theta_min      28.36
_cell_measurement_theta_max      1.75

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.39
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2368
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            74195
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         28.36
_reflns_number_total             16055
_reflns_number_gt                13434
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       APEX2(Bruker,2003)
_computing_cell_refinement       SAINT(Bruker,2001)
_computing_data_reduction        APEX2(Bruker,2003)
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XSEED
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0720P)²+1.9059P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(8)
_refine_ls_number_reflns         16055
_refine_ls_number_parameters     813
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1340
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.26155(11) 0.28246(7) 0.18243(4) 0.0283(3) Uani 1 1 d . . .
O21 O 1.23600(12) 0.17686(7) 0.25056(4) 0.0322(3) Uani 1 1 d . . .
C22 C 1.26029(16) 0.26509(10) 0.31280(6) 0.0289(4) Uani 1 1 d . . .
H22A H 1.3295 0.2759 0.2953 0.035 Uiso 1 1 calc R . .
H22B H 1.2160 0.3115 0.3165 0.035 Uiso 1 1 calc R . .
C7 C 0.18526(18) 0.43814(11) 0.15272(7) 0.0338(4) Uani 1 1 d . . .
C1 C 0.30795(16) 0.40464(10) 0.14854(6) 0.0281(4) Uani 1 1 d . . .
C17 C 0.77193(17) 0.22186(12) 0.26631(7) 0.0374(4) Uani 1 1 d . . .
H17 H 0.7849 0.1780 0.2829 0.045 Uiso 1 1 calc R . .
C13 C 0.64127(16) 0.30286(11) 0.22847(7) 0.0326(4) Uani 1 1 d . . .
C2 C 0.31504(14) 0.35261(9) 0.18956(6) 0.0240(3) Uani 1 1 d . . .
C11 C 0.43344(16) 0.33758(11) 0.20387(6) 0.0307(4) Uani 1 1 d . . .
C16 C 0.86288(16) 0.26770(11) 0.25605(6) 0.0313(4) Uani 1 1 d . . .
C12 C 0.52791(17) 0.32150(12) 0.21483(7) 0.0348(4) Uani 1 1 d . . .
C26 C 1.18923(16) 0.13989(10) 0.32558(6) 0.0279(4) Uani 1 1 d . . .
C19 C 0.97656(17) 0.24809(11) 0.26945(7) 0.0335(4) Uani 1 1 d . . .
C21 C 1.18664(15) 0.20360(10) 0.29045(6) 0.0250(3) Uani 1 1 d . . .
C20 C 1.07003(16) 0.22899(11) 0.28023(6) 0.0291(4) Uani 1 1 d . . .
C18 C 0.66245(17) 0.23899(13) 0.25278(7) 0.0389(5) Uani 1 1 d . . .
H18 H 0.6011 0.2068 0.2602 0.047 Uiso 1 1 calc R . .
C3 C 0.24468(17) 0.39693(11) 0.22420(6) 0.0323(4) Uani 1 1 d . . .
H3A H 0.1778 0.3679 0.2342 0.039 Uiso 1 1 calc R . .
H3B H 0.2923 0.4098 0.2499 0.039 Uiso 1 1 calc R . .
C27 C 1.31060(17) 0.14904(11) 0.34599(6) 0.0322(4) Uani 1 1 d . . .
C15 C 0.84215(18) 0.33067(13) 0.23111(8) 0.0442(5) Uani 1 1 d . . .
H15 H 0.9039 0.3623 0.2234 0.053 Uiso 1 1 calc R . .
C14 C 0.73313(18) 0.34808(13) 0.21729(8) 0.0441(5) Uani 1 1 d . . .
H14 H 0.7208 0.3913 0.2000 0.053 Uiso 1 1 calc R . .
C4 C 0.20707(19) 0.46709(11) 0.19942(7) 0.0373(5) Uani 1 1 d . . .
H4 H 0.1403 0.4932 0.2129 0.045 Uiso 1 1 calc R . .
C25 C 1.11287(18) 0.16649(12) 0.36384(7) 0.0372(4) Uani 1 1 d . . .
H25A H 1.0994 0.1259 0.3851 0.045 Uiso 1 1 calc R . .
H25B H 1.0384 0.1847 0.3529 0.045 Uiso 1 1 calc R . .
C30 C 1.1562(2) 0.06445(12) 0.30731(8) 0.0427(5) Uani 1 1 d . . .
H30A H 1.2095 0.0505 0.2839 0.064 Uiso 1 1 calc R . .
H30B H 1.0786 0.0668 0.2954 0.064 Uiso 1 1 calc R . .
H30C H 1.1592 0.0273 0.3308 0.064 Uiso 1 1 calc R . .
C9 C 0.08646(19) 0.38337(14) 0.14934(9) 0.0464(5) Uani 1 1 d . . .
H9A H 0.0893 0.3487 0.1741 0.070 Uiso 1 1 calc R . .
H9B H 0.0925 0.3556 0.1218 0.070 Uiso 1 1 calc R . .
H9C H 0.0140 0.4106 0.1499 0.070 Uiso 1 1 calc R . .
C24 C 1.18210(19) 0.23031(13) 0.38505(7) 0.0401(5) Uani 1 1 d . . .
H24A H 1.1407 0.2781 0.3830 0.048 Uiso 1 1 calc R . .
H24B H 1.1990 0.2196 0.4162 0.048 Uiso 1 1 calc R . .
C29 C 1.41207(18) 0.13440(13) 0.31551(8) 0.0417(5) Uani 1 1 d . . .
H29A H 1.4833 0.1449 0.3312 0.063 Uiso 1 1 calc R . .
H29B H 1.4065 0.1667 0.2897 0.063 Uiso 1 1 calc R . .
H29C H 1.4113 0.0823 0.3062 0.063 Uiso 1 1 calc R . .
C23 C 1.29182(17) 0.23159(11) 0.35743(6) 0.0331(4) Uani 1 1 d . . .
H23 H 1.3583 0.2560 0.3721 0.040 Uiso 1 1 calc R . .
C6 C 0.3825(2) 0.47312(12) 0.15929(9) 0.0441(5) Uani 1 1 d . . .
H6A H 0.4573 0.4578 0.1713 0.053 Uiso 1 1 calc R . .
H6B H 0.3953 0.5038 0.1328 0.053 Uiso 1 1 calc R . .
C8 C 0.1611(2) 0.49959(14) 0.11905(9) 0.0554(6) Uani 1 1 d . . .
H8A H 0.1563 0.4778 0.0897 0.083 Uiso 1 1 calc R . .
H8B H 0.2229 0.5363 0.1198 0.083 Uiso 1 1 calc R . .
H8C H 0.0887 0.5240 0.1262 0.083 Uiso 1 1 calc R . .
C28 C 1.3293(2) 0.09933(14) 0.38653(8) 0.0501(6) Uani 1 1 d . . .
H28A H 1.3273 0.0470 0.3777 0.075 Uiso 1 1 calc R . .
H28B H 1.2689 0.1088 0.4080 0.075 Uiso 1 1 calc R . .
H28C H 1.4037 0.1106 0.3996 0.075 Uiso 1 1 calc R . .
C5 C 0.3125(2) 0.51602(12) 0.19380(9) 0.0515(6) Uani 1 1 d . . .
H5A H 0.3551 0.5209 0.2217 0.062 Uiso 1 1 calc R . .
H5B H 0.2916 0.5661 0.1831 0.062 Uiso 1 1 calc R . .
C10 C 0.3391(2) 0.36771(14) 0.10573(7) 0.0473(6) Uani 1 1 d . . .
H10A H 0.3386 0.4047 0.0821 0.071 Uiso 1 1 calc R . .
H10B H 0.2835 0.3286 0.0991 0.071 Uiso 1 1 calc R . .
H10C H 0.4155 0.3458 0.1081 0.071 Uiso 1 1 calc R . .
O32 O -0.28390(11) 0.57378(7) 0.45472(4) 0.0315(3) Uani 1 1 d . . .
C32 C -0.21568(15) 0.58509(10) 0.49314(6) 0.0265(4) Uani 1 1 d . . .
C42 C -0.09851(17) 0.56010(10) 0.48338(7) 0.0321(4) Uani 1 1 d . . .
O52 O 0.71276(13) 0.43024(8) 0.41685(5) 0.0391(3) Uani 1 1 d . . .
C43 C -0.00604(17) 0.53636(11) 0.47652(7) 0.0347(4) Uani 1 1 d . . .
C52 C 0.65470(16) 0.37537(11) 0.44215(6) 0.0310(4) Uani 1 1 d . . .
C37 C -0.22168(17) 0.66738(10) 0.51077(6) 0.0299(4) Uani 1 1 d . . .
C57 C 0.65618(17) 0.30034(11) 0.41641(7) 0.0342(4) Uani 1 1 d . . .
C53 C 0.71982(19) 0.35483(13) 0.48525(7) 0.0411(5) Uani 1 1 d . . .
H53A H 0.7914 0.3837 0.4880 0.049 Uiso 1 1 calc R . .
H53B H 0.6718 0.3641 0.5114 0.049 Uiso 1 1 calc R . .
C51 C 0.53822(17) 0.40229(12) 0.45082(7) 0.0343(4) Uani 1 1 d . . .
C33 C -0.26969(19) 0.54032(11) 0.53154(7) 0.0349(4) Uani 1 1 d . . .
H33A H -0.3416 0.5161 0.5222 0.042 Uiso 1 1 calc R . .
H33B H -0.2164 0.5018 0.5424 0.042 Uiso 1 1 calc R . .
C45 C 0.12966(18) 0.44344(11) 0.44757(8) 0.0398(5) Uani 1 1 d . . .
H45 H 0.0679 0.4174 0.4345 0.048 Uiso 1 1 calc R . .
O70 O 0.5808(3) 0.7049(2) 0.37053(15) 0.0332(9) Uani 0.571(6) 1 d P A 1
C46 C 0.23920(18) 0.41624(11) 0.44341(8) 0.0404(5) Uani 1 1 d . . .
H46 H 0.2523 0.3718 0.4274 0.049 Uiso 1 1 calc R . .
C47 C 0.33064(16) 0.45345(12) 0.46247(6) 0.0330(4) Uani 1 1 d . . .
C41 C -0.2130(2) 0.72597(11) 0.47571(8) 0.0409(5) Uani 1 1 d . . .
H41A H -0.2102 0.7752 0.4894 0.061 Uiso 1 1 calc R . .
H41B H -0.2797 0.7229 0.4564 0.061 Uiso 1 1 calc R . .
H41C H -0.1434 0.7179 0.4585 0.061 Uiso 1 1 calc R . .
C50 C 0.44482(17) 0.42560(12) 0.45708(7) 0.0365(4) Uani 1 1 d . . .
C44 C 0.10887(16) 0.50864(11) 0.47074(7) 0.0319(4) Uani 1 1 d . . .
O63 O -0.1704(2) 0.64189(13) 0.38578(6) 0.0741(6) Uani 1 1 d . . .
C48 C 0.30959(18) 0.51927(14) 0.48520(7) 0.0425(5) Uani 1 1 d . . .
H48 H 0.3713 0.5454 0.4983 0.051 Uiso 1 1 calc R . .
C49 C 0.20039(18) 0.54686(13) 0.48892(7) 0.0410(5) Uani 1 1 d . . .
H49 H 0.1876 0.5923 0.5040 0.049 Uiso 1 1 calc R . .
C38 C -0.33257(19) 0.66604(12) 0.53894(7) 0.0396(5) Uani 1 1 d . . .
C58 C 0.77204(19) 0.26511(12) 0.43053(8) 0.0428(5) Uani 1 1 d . . .
C36 C -0.1293(2) 0.67284(13) 0.54647(7) 0.0415(5) Uani 1 1 d . . .
H36A H -0.1186 0.7250 0.5560 0.050 Uiso 1 1 calc R . .
H36B H -0.0555 0.6532 0.5357 0.050 Uiso 1 1 calc R . .
C56 C 0.5711(2) 0.24880(13) 0.43997(8) 0.0452(5) Uani 1 1 d . . .
H56A H 0.5577 0.2029 0.4228 0.054 Uiso 1 1 calc R . .
H56B H 0.4973 0.2742 0.4449 0.054 Uiso 1 1 calc R . .
C39 C -0.44310(19) 0.65290(14) 0.51426(9) 0.0501(6) Uani 1 1 d . . .
H39A H -0.4369 0.6071 0.4971 0.075 Uiso 1 1 calc R . .
H39B H -0.4577 0.6949 0.4945 0.075 Uiso 1 1 calc R . .
H39C H -0.5061 0.6483 0.5352 0.075 Uiso 1 1 calc R . .
C63 C -0.1047(3) 0.62055(17) 0.35779(8) 0.0565(7) Uani 1 1 d . . .
C34 C -0.2922(2) 0.59918(13) 0.56667(7) 0.0450(5) Uani 1 1 d . . .
H34 H -0.3477 0.5834 0.5898 0.054 Uiso 1 1 calc R . .
C64 C -0.1049(3) 0.54561(19) 0.33936(14) 0.0803(10) Uani 1 1 d . . .
H64A H -0.1425 0.5468 0.3103 0.096 Uiso 1 1 calc R . .
H64B H -0.1504 0.5127 0.3586 0.096 Uiso 1 1 calc R . .
C54 C 0.7445(2) 0.27194(13) 0.47973(8) 0.0486(6) Uani 1 1 d . . .
H54 H 0.8058 0.2526 0.4995 0.058 Uiso 1 1 calc R . .
C68 C -0.0226(3) 0.67382(16) 0.33962(9) 0.0571(7) Uani 1 1 d . . .
H68A H -0.0198 0.7186 0.3585 0.069 Uiso 1 1 calc R . .
H68B H -0.0476 0.6893 0.3100 0.069 Uiso 1 1 calc R . .
C59 C 0.8791(2) 0.30711(15) 0.41617(11) 0.0579(7) Uani 1 1 d . . .
H59A H 0.9458 0.2867 0.4314 0.087 Uiso 1 1 calc R . .
H59B H 0.8709 0.3599 0.4235 0.087 Uiso 1 1 calc R . .
H59C H 0.8892 0.3017 0.3844 0.087 Uiso 1 1 calc R . .
C35 C -0.1760(3) 0.62443(16) 0.58463(8) 0.0570(7) Uani 1 1 d . . .
H35A H -0.1255 0.5815 0.5905 0.068 Uiso 1 1 calc R . .
H35B H -0.1849 0.6539 0.6118 0.068 Uiso 1 1 calc R . .
C55 C 0.6306(2) 0.23110(15) 0.48392(9) 0.0572(6) Uani 1 1 d . . .
H55A H 0.5858 0.2501 0.5091 0.069 Uiso 1 1 calc R . .
H55B H 0.6422 0.1770 0.4875 0.069 Uiso 1 1 calc R . .
C73 C 0.4251(8) 0.5124(3) 0.3381(3) 0.0367(17) Uani 0.571(6) 1 d P A 1
H73A H 0.4606 0.4746 0.3573 0.044 Uiso 0.571(6) 1 calc PR A 1
H73B H 0.3667 0.4871 0.3200 0.044 Uiso 0.571(6) 1 calc PR A 1
C60 C 0.7884(3) 0.18472(15) 0.41493(12) 0.0720(9) Uani 1 1 d . . .
H60A H 0.7912 0.1836 0.3828 0.108 Uiso 1 1 calc R . .
H60B H 0.7245 0.1542 0.4252 0.108 Uiso 1 1 calc R . .
H60C H 0.8600 0.1650 0.4268 0.108 Uiso 1 1 calc R . .
C74 C 0.3659(5) 0.5713(4) 0.3670(2) 0.0387(13) Uani 0.571(6) 1 d P A 1
H74A H 0.3268 0.6082 0.3481 0.046 Uiso 0.571(6) 1 calc PR A 1
H74B H 0.3079 0.5471 0.3858 0.046 Uiso 0.571(6) 1 calc PR A 1
C67 C 0.0945(3) 0.63978(17) 0.33685(10) 0.0610(7) Uani 1 1 d . . .
H67A H 0.1473 0.6752 0.3226 0.073 Uiso 1 1 calc R . .
H67B H 0.1232 0.6298 0.3668 0.073 Uiso 1 1 calc R . .
C71 C 0.6029(4) 0.5861(2) 0.33743(15) 0.0365(10) Uani 0.571(6) 1 d P A 1
H71A H 0.6479 0.5492 0.3542 0.044 Uiso 0.571(6) 1 calc PR A 1
H71B H 0.6562 0.6132 0.3180 0.044 Uiso 0.571(6) 1 calc PR A 1
C70 C 0.5505(4) 0.6399(3) 0.36878(17) 0.0374(10) Uani 0.571(6) 1 d P A 1
C61 C 0.6332(2) 0.30906(15) 0.36773(8) 0.0509(6) Uani 1 1 d . . .
H61A H 0.6327 0.2600 0.3538 0.076 Uiso 1 1 calc R . .
H61B H 0.6930 0.3398 0.3545 0.076 Uiso 1 1 calc R . .
H61C H 0.5589 0.3330 0.3635 0.076 Uiso 1 1 calc R . .
C76 C 0.5731(12) 0.4827(8) 0.2875(5) 0.145(6) Uani 0.571(6) 1 d P A 1
H76A H 0.5836 0.4423 0.3087 0.218 Uiso 0.571(6) 1 calc PR A 1
H76B H 0.6477 0.4996 0.2769 0.218 Uiso 0.571(6) 1 calc PR A 1
H76C H 0.5275 0.4649 0.2627 0.218 Uiso 0.571(6) 1 calc PR A 1
C66 C 0.0921(2) 0.56874(18) 0.31126(10) 0.0624(7) Uani 1 1 d . . .
H66A H 0.1702 0.5482 0.3090 0.075 Uiso 1 1 calc R . .
H66B H 0.0637 0.5784 0.2812 0.075 Uiso 1 1 calc R . .
C40 C -0.3500(3) 0.73701(16) 0.56634(11) 0.0671(8) Uani 1 1 d . . .
H40A H -0.3642 0.7792 0.5467 0.101 Uiso 1 1 calc R . .
H40B H -0.2813 0.7467 0.5838 0.101 Uiso 1 1 calc R . .
H40C H -0.4155 0.7304 0.5859 0.101 Uiso 1 1 calc R . .
C65 C 0.0144(3) 0.51281(18) 0.33415(14) 0.0836(11) Uani 1 1 d . . .
H65 H 0.0455 0.5060 0.3644 0.100 Uiso 1 1 calc R . .
C72 C 0.5144(5) 0.5442(3) 0.30861(18) 0.0463(13) Uani 0.571(6) 1 d P A 1
H72 H 0.4797 0.5782 0.2863 0.056 Uiso 0.571(6) 1 calc PR A 1
C69 C 0.0120(5) 0.4377(2) 0.31352(19) 0.1279(19) Uani 1 1 d . . .
H69A H -0.0271 0.4028 0.3331 0.192 Uiso 1 1 calc R . .
H69B H 0.0903 0.4207 0.3084 0.192 Uiso 1 1 calc R . .
H69C H -0.0288 0.4404 0.2855 0.192 Uiso 1 1 calc R . .
C75 C 0.4548(3) 0.6105(2) 0.39567(12) 0.0377(10) Uani 0.571(6) 1 d P A 1
H75A H 0.4180 0.6520 0.4117 0.045 Uiso 0.571(6) 1 calc PR A 1
H75B H 0.4850 0.5750 0.4176 0.045 Uiso 0.571(6) 1 calc PR A 1
C78 C 0.5622(6) 0.6079(3) 0.3174(2) 0.0456(15) Uani 0.429(6) 1 d P A 2
H78A H 0.6449 0.6172 0.3137 0.055 Uiso 0.429(6) 1 calc PR A 2
H78B H 0.5242 0.6220 0.2897 0.055 Uiso 0.429(6) 1 calc PR A 2
C82 C 0.4051(7) 0.6424(6) 0.3665(3) 0.090(3) Uani 0.429(6) 1 d P A 2
H82A H 0.3493 0.6575 0.3438 0.108 Uiso 0.429(6) 1 calc PR A 2
H82B H 0.3899 0.6709 0.3937 0.108 Uiso 0.429(6) 1 calc PR A 2
C77 C 0.5207(9) 0.6549(5) 0.3515(4) 0.067(2) Uani 0.429(6) 1 d P A 2
C79 C 0.5447(8) 0.5268(6) 0.3247(3) 0.062(2) Uani 0.429(6) 1 d P A 2
H79 H 0.5986 0.5128 0.3488 0.074 Uiso 0.429(6) 1 calc PR A 2
C80 C 0.4216(14) 0.4996(11) 0.3408(7) 0.105(7) Uani 0.429(6) 1 d P A 2
H80A H 0.3646 0.5023 0.3168 0.125 Uiso 0.429(6) 1 calc PR A 2
H80B H 0.4241 0.4484 0.3525 0.125 Uiso 0.429(6) 1 calc PR A 2
C81 C 0.3973(11) 0.5546(8) 0.3757(5) 0.075(4) Uani 0.429(6) 1 d P A 2
H81A H 0.4499 0.5436 0.4003 0.090 Uiso 0.429(6) 1 calc PR A 2
H81B H 0.3192 0.5444 0.3865 0.090 Uiso 0.429(6) 1 calc PR A 2
O77 O 0.5813(15) 0.7047(8) 0.3699(6) 0.146(5) Uani 0.429(6) 1 d P A 2
C83 C 0.5829(7) 0.4808(3) 0.28398(18) 0.0347(18) Uani 0.429(6) 1 d P A 2
H83A H 0.6243 0.4365 0.2937 0.052 Uiso 0.429(6) 1 calc PR A 2
H83B H 0.6328 0.5112 0.2655 0.052 Uiso 0.429(6) 1 calc PR A 2
H83C H 0.5155 0.4657 0.2671 0.052 Uiso 0.429(6) 1 calc PR A 2
H21 H 1.2387 0.2143 0.2315 0.046(7) Uiso 1 1 d R . .
H32 H -0.2530 0.5967 0.4332 0.045(7) Uiso 1 1 d R . .
H52 H 0.7065 0.4680 0.4347 0.105(13) Uiso 1 1 d R . .
H1 H 0.3066 0.2539 0.1623 0.075(10) Uiso 1 1 d R . .


_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 C2 1.426(2) . ?
O1 H1 0.9575 . ?
O21 C21 1.430(2) . ?
O21 H21 0.8892 . ?
C22 C23 1.533(3) . ?
C22 C21 1.560(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C7 C9 1.524(3) . ?
C7 C8 1.535(3) . ?
C7 C4 1.537(3) . ?
C7 C1 1.564(3) . ?
C1 C10 1.510(3) . ?
C1 C6 1.546(3) . ?
C1 C2 1.564(2) . ?
C17 C18 1.382(3) . ?
C17 C16 1.383(3) . ?
C17 H17 0.9500 . ?
C13 C18 1.390(3) . ?
C13 C14 1.392(3) . ?
C13 C12 1.432(3) . ?
C2 C11 1.479(3) . ?
C2 C3 1.559(3) . ?
C11 C12 1.192(3) . ?
C16 C15 1.386(3) . ?
C16 C19 1.437(3) . ?
C26 C30 1.517(3) . ?
C26 C25 1.546(3) . ?
C26 C27 1.561(3) . ?
C26 C21 1.569(2) . ?
C19 C20 1.194(3) . ?
C21 C20 1.474(2) . ?
C18 H18 0.9500 . ?
C3 C4 1.536(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C27 C29 1.532(3) . ?
C27 C28 1.541(3) . ?
C27 C23 1.542(3) . ?
C15 C14 1.381(3) . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?
C4 C5 1.527(3) . ?
C4 H4 1.0000 . ?
C25 C24 1.547(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C24 C23 1.537(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C23 H23 1.0000 . ?
C6 C5 1.542(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O32 C32 1.433(2) . ?
O32 H32 0.8543 . ?
C32 C42 1.475(3) . ?
C32 C33 1.555(3) . ?
C32 C37 1.577(2) . ?
C42 C43 1.183(3) . ?
O52 C52 1.426(2) . ?
O52 H52 0.8744 . ?
C43 C44 1.447(3) . ?
C52 C51 1.472(3) . ?
C52 C57 1.561(3) . ?
C52 C53 1.564(3) . ?
C37 C41 1.504(3) . ?
C37 C36 1.538(3) . ?
C37 C38 1.558(3) . ?
C57 C61 1.517(3) . ?
C57 C56 1.539(3) . ?
C57 C58 1.559(3) . ?
C53 C54 1.528(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C51 C50 1.188(3) . ?
C33 C34 1.529(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C45 C46 1.380(3) . ?
C45 C44 1.391(3) . ?
C45 H45 0.9500 . ?
O70 C70 1.224(7) . ?
C46 C47 1.391(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.394(3) . ?
C47 C50 1.438(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C44 C49 1.389(3) . ?
O63 C63 1.212(3) . ?
C48 C49 1.377(3) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C38 C39 1.516(4) . ?
C38 C40 1.539(3) . ?
C38 C34 1.544(3) . ?
C58 C59 1.529(3) . ?
C58 C60 1.535(3) . ?
C58 C54 1.539(4) . ?
C36 C35 1.553(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C56 C55 1.543(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C63 C64 1.461(5) . ?
C63 C68 1.467(4) . ?
C34 C35 1.537(4) . ?
C34 H34 1.0000 . ?
C64 C65 1.525(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C54 C55 1.529(4) . ?
C54 H54 1.0000 . ?
C68 C67 1.504(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C73 C72 1.493(11) . ?
C73 C74 1.542(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C74 C75 1.533(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C67 C66 1.498(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C71 C70 1.493(6) . ?
C71 C72 1.554(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C70 C75 1.486(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C76 C72 1.451(14) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C66 C65 1.526(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C65 C69 1.490(5) . ?
C65 H65 1.0000 . ?
C72 H72 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C78 C77 1.424(11) . ?
C78 C79 1.490(12) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C82 C77 1.448(12) . ?
C82 C81 1.608(17) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C77 O77 1.274(18) . ?
C79 C83 1.558(9) . ?
C79 C80 1.600(18) . ?
C79 H79 1.0000 . ?
C80 C81 1.48(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 H1 109.2 . . ?
C21 O21 H21 108.3 . . ?
C23 C22 C21 104.01(14) . . ?
C23 C22 H22A 111.0 . . ?
C21 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
C21 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
C9 C7 C8 106.29(19) . . ?
C9 C7 C4 114.08(18) . . ?
C8 C7 C4 113.94(18) . . ?
C9 C7 C1 116.34(16) . . ?
C8 C7 C1 113.11(18) . . ?
C4 C7 C1 93.04(15) . . ?
C10 C1 C6 113.41(18) . . ?
C10 C1 C7 117.55(18) . . ?
C6 C1 C7 101.26(15) . . ?
C10 C1 C2 114.50(15) . . ?
C6 C1 C2 106.12(16) . . ?
C7 C1 C2 102.38(14) . . ?
C18 C17 C16 120.97(19) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C18 C13 C14 118.42(18) . . ?
C18 C13 C12 120.95(19) . . ?
C14 C13 C12 120.63(19) . . ?
O1 C2 C11 107.19(14) . . ?
O1 C2 C3 108.87(14) . . ?
C11 C2 C3 112.94(15) . . ?
O1 C2 C1 112.62(14) . . ?
C11 C2 C1 113.26(15) . . ?
C3 C2 C1 101.95(14) . . ?
C12 C11 C2 176.4(2) . . ?
C17 C16 C15 118.45(18) . . ?
C17 C16 C19 120.23(18) . . ?
C15 C16 C19 121.26(19) . . ?
C11 C12 C13 179.3(2) . . ?
C30 C26 C25 113.97(16) . . ?
C30 C26 C27 118.22(17) . . ?
C25 C26 C27 101.19(15) . . ?
C30 C26 C21 113.46(16) . . ?
C25 C26 C21 106.12(15) . . ?
C27 C26 C21 102.27(14) . . ?
C20 C19 C16 177.5(2) . . ?
O21 C21 C20 107.43(14) . . ?
O21 C21 C22 112.72(14) . . ?
C20 C21 C22 112.67(15) . . ?
O21 C21 C26 109.08(14) . . ?
C20 C21 C26 112.86(15) . . ?
C22 C21 C26 102.09(14) . . ?
C19 C20 C21 176.1(2) . . ?
C17 C18 C13 120.61(19) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C4 C3 C2 103.84(15) . . ?
C4 C3 H3A 111.0 . . ?
C2 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C29 C27 C28 106.01(17) . . ?
C29 C27 C23 114.44(17) . . ?
C28 C27 C23 113.46(18) . . ?
C29 C27 C26 116.58(17) . . ?
C28 C27 C26 112.83(17) . . ?
C23 C27 C26 93.54(14) . . ?
C14 C15 C16 121.0(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C5 C4 C3 107.28(18) . . ?
C5 C4 C7 103.05(18) . . ?
C3 C4 C7 102.98(15) . . ?
C5 C4 H4 114.1 . . ?
C3 C4 H4 114.1 . . ?
C7 C4 H4 114.1 . . ?
C26 C25 C24 103.96(16) . . ?
C26 C25 H25A 111.0 . . ?
C24 C25 H25A 111.0 . . ?
C26 C25 H25B 111.0 . . ?
C24 C25 H25B 111.0 . . ?
H25A C25 H25B 109.0 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C23 C24 C25 102.77(16) . . ?
C23 C24 H24A 111.2 . . ?
C25 C24 H24A 111.2 . . ?
C23 C24 H24B 111.2 . . ?
C25 C24 H24B 111.2 . . ?
H24A C24 H24B 109.1 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C23 C24 106.88(16) . . ?
C22 C23 C27 102.27(15) . . ?
C24 C23 C27 103.23(16) . . ?
C22 C23 H23 114.4 . . ?
C24 C23 H23 114.4 . . ?
C27 C23 H23 114.4 . . ?
C5 C6 C1 104.05(18) . . ?
C5 C6 H6A 110.9 . . ?
C1 C6 H6A 110.9 . . ?
C5 C6 H6B 110.9 . . ?
C1 C6 H6B 110.9 . . ?
H6A C6 H6B 109.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 C5 C6 102.64(17) . . ?
C4 C5 H5A 111.2 . . ?
C6 C5 H5A 111.2 . . ?
C4 C5 H5B 111.2 . . ?
C6 C5 H5B 111.2 . . ?
H5A C5 H5B 109.2 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C32 O32 H32 108.8 . . ?
O32 C32 C42 108.12(15) . . ?
O32 C32 C33 108.34(15) . . ?
C42 C32 C33 111.88(16) . . ?
O32 C32 C37 112.78(14) . . ?
C42 C32 C37 113.36(15) . . ?
C33 C32 C37 102.22(14) . . ?
C43 C42 C32 176.4(2) . . ?
C52 O52 H52 99.3 . . ?
C42 C43 C44 176.6(2) . . ?
O52 C52 C51 108.16(16) . . ?
O52 C52 C57 108.75(15) . . ?
C51 C52 C57 112.64(16) . . ?
O52 C52 C53 112.66(17) . . ?
C51 C52 C53 112.29(17) . . ?
C57 C52 C53 102.27(16) . . ?
C41 C37 C36 114.21(18) . . ?
C41 C37 C38 117.32(17) . . ?
C36 C37 C38 101.42(16) . . ?
C41 C37 C32 114.38(16) . . ?
C36 C37 C32 105.65(16) . . ?
C38 C37 C32 102.15(14) . . ?
C61 C57 C56 113.80(19) . . ?
C61 C57 C58 117.86(19) . . ?
C56 C57 C58 100.97(18) . . ?
C61 C57 C52 113.60(18) . . ?
C56 C57 C52 106.21(17) . . ?
C58 C57 C52 102.85(15) . . ?
C54 C53 C52 103.32(17) . . ?
C54 C53 H53A 111.1 . . ?
C52 C53 H53A 111.1 . . ?
C54 C53 H53B 111.1 . . ?
C52 C53 H53B 111.1 . . ?
H53A C53 H53B 109.1 . . ?
C50 C51 C52 178.2(2) . . ?
C34 C33 C32 103.80(16) . . ?
C34 C33 H33A 111.0 . . ?
C32 C33 H33A 111.0 . . ?
C34 C33 H33B 111.0 . . ?
C32 C33 H33B 111.0 . . ?
H33A C33 H33B 109.0 . . ?
C46 C45 C44 120.6(2) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 120.51(19) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C46 C47 C48 118.70(18) . . ?
C46 C47 C50 120.08(19) . . ?
C48 C47 C50 121.2(2) . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C51 C50 C47 177.3(2) . . ?
C49 C44 C45 119.00(18) . . ?
C49 C44 C43 119.95(18) . . ?
C45 C44 C43 121.04(19) . . ?
C49 C48 C47 120.8(2) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C44 120.4(2) . . ?
C48 C49 H49 119.8 . . ?
C44 C49 H49 119.8 . . ?
C39 C38 C40 106.6(2) . . ?
C39 C38 C34 114.29(19) . . ?
C40 C38 C34 112.9(2) . . ?
C39 C38 C37 116.20(18) . . ?
C40 C38 C37 113.38(19) . . ?
C34 C38 C37 93.36(16) . . ?
C59 C58 C60 105.9(2) . . ?
C59 C58 C54 114.3(2) . . ?
C60 C58 C54 113.8(2) . . ?
C59 C58 C57 115.8(2) . . ?
C60 C58 C57 114.0(2) . . ?
C54 C58 C57 93.10(16) . . ?
C37 C36 C35 104.24(18) . . ?
C37 C36 H36A 110.9 . . ?
C35 C36 H36A 110.9 . . ?
C37 C36 H36B 110.9 . . ?
C35 C36 H36B 110.9 . . ?
H36A C36 H36B 108.9 . . ?
C57 C56 C55 103.70(19) . . ?
C57 C56 H56A 111.0 . . ?
C55 C56 H56A 111.0 . . ?
C57 C56 H56B 111.0 . . ?
C55 C56 H56B 111.0 . . ?
H56A C56 H56B 109.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O63 C63 C64 124.2(3) . . ?
O63 C63 C68 118.4(3) . . ?
C64 C63 C68 117.3(2) . . ?
C33 C34 C35 107.5(2) . . ?
C33 C34 C38 102.07(17) . . ?
C35 C34 C38 103.65(19) . . ?
C33 C34 H34 114.1 . . ?
C35 C34 H34 114.1 . . ?
C38 C34 H34 114.1 . . ?
C63 C64 C65 113.3(3) . . ?
C63 C64 H64A 108.9 . . ?
C65 C64 H64A 108.9 . . ?
C63 C64 H64B 108.9 . . ?
C65 C64 H64B 108.9 . . ?
H64A C64 H64B 107.7 . . ?
C53 C54 C55 107.1(2) . . ?
C53 C54 C58 102.99(19) . . ?
C55 C54 C58 103.1(2) . . ?
C53 C54 H54 114.2 . . ?
C55 C54 H54 114.2 . . ?
C58 C54 H54 114.2 . . ?
C63 C68 C67 110.7(3) . . ?
C63 C68 H68A 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 108.1 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C34 C35 C36 102.20(19) . . ?
C34 C35 H35A 111.3 . . ?
C36 C35 H35A 111.3 . . ?
C34 C35 H35B 111.3 . . ?
C36 C35 H35B 111.3 . . ?
H35A C35 H35B 109.2 . . ?
C54 C55 C56 102.9(2) . . ?
C54 C55 H55A 111.2 . . ?
C56 C55 H55A 111.2 . . ?
C54 C55 H55B 111.2 . . ?
C56 C55 H55B 111.2 . . ?
H55A C55 H55B 109.1 . . ?
C72 C73 C74 113.3(5) . . ?
C72 C73 H73A 108.9 . . ?
C74 C73 H73A 108.9 . . ?
C72 C73 H73B 108.9 . . ?
C74 C73 H73B 108.9 . . ?
H73A C73 H73B 107.7 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C75 C74 C73 109.7(5) . . ?
C75 C74 H74A 109.7 . . ?
C73 C74 H74A 109.7 . . ?
C75 C74 H74B 109.7 . . ?
C73 C74 H74B 109.7 . . ?
H74A C74 H74B 108.2 . . ?
C66 C67 C68 111.1(2) . . ?
C66 C67 H67A 109.4 . . ?
C68 C67 H67A 109.4 . . ?
C66 C67 H67B 109.4 . . ?
C68 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
C70 C71 C72 113.7(4) . . ?
C70 C71 H71A 108.8 . . ?
C72 C71 H71A 108.8 . . ?
C70 C71 H71B 108.8 . . ?
C72 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?
O70 C70 C75 122.4(5) . . ?
O70 C70 C71 121.9(5) . . ?
C75 C70 C71 115.6(4) . . ?
C57 C61 H61A 109.5 . . ?
C57 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C57 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C67 C66 C65 109.6(2) . . ?
C67 C66 H66A 109.7 . . ?
C65 C66 H66A 109.7 . . ?
C67 C66 H66B 109.7 . . ?
C65 C66 H66B 109.7 . . ?
H66A C66 H66B 108.2 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C69 C65 C64 112.2(4) . . ?
C69 C65 C66 114.6(3) . . ?
C64 C65 C66 109.8(3) . . ?
C69 C65 H65 106.6 . . ?
C64 C65 H65 106.6 . . ?
C66 C65 H65 106.6 . . ?
C76 C72 C73 107.9(8) . . ?
C76 C72 C71 107.7(7) . . ?
C73 C72 C71 108.2(5) . . ?
C76 C72 H72 111.0 . . ?
C73 C72 H72 111.0 . . ?
C71 C72 H72 111.0 . . ?
C65 C69 H69A 109.5 . . ?
C65 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C65 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 C75 C74 111.2(4) . . ?
C70 C75 H75A 109.4 . . ?
C74 C75 H75A 109.4 . . ?
C70 C75 H75B 109.4 . . ?
C74 C75 H75B 109.4 . . ?
H75A C75 H75B 108.0 . . ?
C77 C78 C79 115.2(6) . . ?
C77 C78 H78A 108.5 . . ?
C79 C78 H78A 108.5 . . ?
C77 C78 H78B 108.5 . . ?
C79 C78 H78B 108.5 . . ?
H78A C78 H78B 107.5 . . ?
C77 C82 C81 105.1(8) . . ?
C77 C82 H82A 110.7 . . ?
C81 C82 H82A 110.7 . . ?
C77 C82 H82B 110.7 . . ?
C81 C82 H82B 110.7 . . ?
H82A C82 H82B 108.8 . . ?
O77 C77 C78 123.3(11) . . ?
O77 C77 C82 119.4(12) . . ?
C78 C77 C82 117.3(9) . . ?
C78 C79 C83 111.2(7) . . ?
C78 C79 C80 118.0(10) . . ?
C83 C79 C80 109.9(10) . . ?
C78 C79 H79 105.6 . . ?
C83 C79 H79 105.6 . . ?
C80 C79 H79 105.6 . . ?
C81 C80 C79 100.9(13) . . ?
C81 C80 H80A 111.6 . . ?
C79 C80 H80A 111.6 . . ?
C81 C80 H80B 111.6 . . ?
C79 C80 H80B 111.6 . . ?
H80A C80 H80B 109.4 . . ?
C80 C81 C82 121.3(12) . . ?
C80 C81 H81A 107.0 . . ?
C82 C81 H81A 107.0 . . ?
C80 C81 H81B 107.0 . . ?
C82 C81 H81B 107.0 . . ?
H81A C81 H81B 106.7 . . ?
C79 C83 H83A 109.5 . . ?
C79 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C79 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?

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
O21 H21 O1 0.89 1.95 2.8307(18) 168.5 1_655
O32 H32 O63 0.85 1.92 2.772(2) 174.2 .
O52 H52 O32 0.87 2.00 2.829(2) 157.6 1_655
O1 H1 O77 0.96 1.86 2.809(16) 168.5 4_645
O1 H1 O70 0.96 1.88 2.822(4) 168.7 4_645

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.041

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

data_H.2(4MCHN)
_database_code_depnum_ccdc_archive 'CCDC 1054468'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.
2015-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H38 O2, 2(C7 H12 O)'
_chemical_formula_sum            'C44 H62 O4'
_chemical_formula_weight         654.94
_chemical_absolute_configuration rm


#the host compound was synthesised from the natural D-(+)-camphor
#absolute configuration was also established by the structure determination
#of the host containing a chiral reference molecule of known
#absolute configuration (either R or S 2-butanol) 

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

_symmetry_cell_setting           triclinic'
_symmetry_space_group_name_H-M   p1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   6.5774(13)
_cell_length_b                   10.920(2)
_cell_length_c                   13.999(3)
_cell_angle_alpha                84.03(3)
_cell_angle_beta                 81.51(3)
_cell_angle_gamma                77.91(3)
_cell_volume                     969.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6923
_cell_measurement_theta_min      4.39
_cell_measurement_theta_max      26.61

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             358
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7643
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.39
_diffrn_reflns_theta_max         26.61
_reflns_number_total             7643
_reflns_number_gt                6923
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (2000)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XSEED
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0422P)²+0.1164P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.7(7)
_refine_ls_number_reflns         7643
_refine_ls_number_parameters     449
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0823
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1724(2) 0.49325(13) -0.13307(10) 0.0248(3) Uani 1 1 d . . .
O2 O -0.30746(16) 0.62651(10) 0.00129(8) 0.0295(2) Uani 1 1 d . . .
C2 C -0.1174(2) 0.56706(13) -0.05365(10) 0.0244(3) Uani 1 1 d . . .
H2 H -0.265(3) 0.675(2) 0.0354(16) 0.050(6) Uiso 1 1 d . . .
H45 H 1.061(3) -0.053(2) 0.3887(17) 0.058(7) Uiso 1 1 d . . .
C3 C 0.0035(2) 0.66431(14) -0.11594(11) 0.0292(3) Uani 1 1 d . . .
H3A H -0.0711 0.7516 -0.1060 0.035 Uiso 1 1 calc R . .
H3B H 0.1476 0.6535 -0.0993 0.035 Uiso 1 1 calc R . .
C4 C 0.0066(2) 0.63298(14) -0.22047(10) 0.0302(3) Uani 1 1 d . . .
H4 H 0.0348 0.7018 -0.2705 0.036 Uiso 1 1 calc R . .
C5 C 0.1598(2) 0.50643(16) -0.23445(12) 0.0366(4) Uani 1 1 d . . .
H5A H 0.2928 0.5050 -0.2088 0.044 Uiso 1 1 calc R . .
H5B H 0.1908 0.4889 -0.3036 0.044 Uiso 1 1 calc R . .
C6 C 0.0366(2) 0.41145(15) -0.17500(11) 0.0320(3) Uani 1 1 d . . .
H6A H 0.0114 0.3500 -0.2170 0.038 Uiso 1 1 calc R . .
H6B H 0.1141 0.3655 -0.1224 0.038 Uiso 1 1 calc R . .
C7 C -0.2099(2) 0.59778(14) -0.21837(10) 0.0259(3) Uani 1 1 d . . .
C8 C -0.3965(2) 0.70569(14) -0.19770(11) 0.0315(3) Uani 1 1 d . . .
H8A H -0.4108 0.7634 -0.2559 0.047 Uiso 1 1 calc R . .
H8B H -0.3735 0.7509 -0.1446 0.047 Uiso 1 1 calc R . .
H8C H -0.5248 0.6719 -0.1794 0.047 Uiso 1 1 calc R . .
C9 C -0.2356(3) 0.54720(16) -0.31333(11) 0.0347(3) Uani 1 1 d . . .
H9A H -0.3691 0.5186 -0.3059 0.052 Uiso 1 1 calc R . .
H9B H -0.1199 0.4767 -0.3290 0.052 Uiso 1 1 calc R . .
H9C H -0.2342 0.6140 -0.3657 0.052 Uiso 1 1 calc R . .
C10 C -0.3436(3) 0.41928(15) -0.09746(11) 0.0327(3) Uani 1 1 d . . .
H10A H -0.3002 0.3584 -0.0442 0.049 Uiso 1 1 calc R . .
H10B H -0.3682 0.3747 -0.1506 0.049 Uiso 1 1 calc R . .
H10C H -0.4731 0.4769 -0.0746 0.049 Uiso 1 1 calc R . .
C11 C 0.0140(2) 0.48824(14) 0.01563(10) 0.0274(3) Uani 1 1 d . . .
C12 C 0.1216(2) 0.43417(14) 0.07500(11) 0.0294(3) Uani 1 1 d . . .
C13 C 0.2621(2) 0.37092(14) 0.14263(10) 0.0264(3) Uani 1 1 d . . .
C14 C 0.2215(2) 0.26573(14) 0.20236(10) 0.0295(3) Uani 1 1 d . . .
H14 H 0.0974 0.2354 0.1996 0.035 Uiso 1 1 calc R . .
C15 C 0.3606(2) 0.20519(14) 0.26552(10) 0.0290(3) Uani 1 1 d . . .
H15 H 0.3318 0.1334 0.3054 0.035 Uiso 1 1 calc R . .
C16 C 0.5425(2) 0.24919(14) 0.27073(10) 0.0266(3) Uani 1 1 d . . .
C17 C 0.5847(2) 0.35393(15) 0.21014(11) 0.0289(3) Uani 1 1 d . . .
H17 H 0.7098 0.3835 0.2123 0.035 Uiso 1 1 calc R . .
C18 C 0.4457(2) 0.41454(14) 0.14727(10) 0.0283(3) Uani 1 1 d . . .
H18 H 0.4749 0.4860 0.1071 0.034 Uiso 1 1 calc R . .
C19 C 0.6865(2) 0.18931(14) 0.33821(10) 0.0281(3) Uani 1 1 d . . .
C20 C 0.8049(2) 0.14388(14) 0.39576(11) 0.0283(3) Uani 1 1 d . . .
C21 C 0.9552(2) 0.08694(13) 0.46432(10) 0.0258(3) Uani 1 1 d . . .
C22 C 1.0692(2) 0.18427(14) 0.49693(11) 0.0315(3) Uani 1 1 d . . .
H22A H 1.2233 0.1583 0.4823 0.038 Uiso 1 1 calc R . .
H22B H 1.0243 0.2687 0.4647 0.038 Uiso 1 1 calc R . .
C23 C 1.0004(3) 0.18308(14) 0.60642(11) 0.0336(3) Uani 1 1 d . . .
H23 H 1.0892 0.2208 0.6426 0.040 Uiso 1 1 calc R . .
C24 C 0.7658(3) 0.24243(15) 0.62192(12) 0.0381(4) Uani 1 1 d . . .
H24A H 0.7338 0.3198 0.5787 0.046 Uiso 1 1 calc R . .
H24B H 0.7196 0.2628 0.6900 0.046 Uiso 1 1 calc R . .
C25 C 0.6604(2) 0.13806(15) 0.59575(12) 0.0336(3) Uani 1 1 d . . .
H25A H 0.5716 0.1073 0.6528 0.040 Uiso 1 1 calc R . .
H25B H 0.5733 0.1690 0.5430 0.040 Uiso 1 1 calc R . .
C26 C 0.8470(2) 0.03410(13) 0.56271(10) 0.0256(3) Uani 1 1 d . . .
C27 C 1.0021(2) 0.04170(14) 0.63558(11) 0.0293(3) Uani 1 1 d . . .
C28 C 0.9151(3) 0.01644(18) 0.74257(12) 0.0429(4) Uani 1 1 d . . .
H28A H 0.8944 -0.0704 0.7539 0.064 Uiso 1 1 calc R . .
H28B H 0.7808 0.0740 0.7577 0.064 Uiso 1 1 calc R . .
H28C H 1.0149 0.0297 0.7842 0.064 Uiso 1 1 calc R . .
C29 C 1.2180(2) -0.04463(16) 0.61907(12) 0.0373(4) Uani 1 1 d . . .
H29A H 1.3075 -0.0277 0.6642 0.056 Uiso 1 1 calc R . .
H29B H 1.2824 -0.0290 0.5524 0.056 Uiso 1 1 calc R . .
H29C H 1.2022 -0.1325 0.6300 0.056 Uiso 1 1 calc R . .
C30 C 0.7923(3) -0.09295(15) 0.55698(12) 0.0340(3) Uani 1 1 d . . .
H30A H 0.7245 -0.1207 0.6203 0.051 Uiso 1 1 calc R . .
H30B H 0.9206 -0.1541 0.5385 0.051 Uiso 1 1 calc R . .
H30C H 0.6965 -0.0861 0.5085 0.051 Uiso 1 1 calc R . .
O31 O -0.0357(2) 0.80663(13) 0.32521(9) 0.0537(3) Uani 1 1 d . . .
C31 C -0.1724(3) 0.74674(17) 0.32259(12) 0.0419(4) Uani 1 1 d . . .
C32 C -0.1185(3) 0.60924(17) 0.30588(14) 0.0449(4) Uani 1 1 d . . .
H32A H 0.0331 0.5775 0.3087 0.054 Uiso 1 1 calc R . .
H32B H -0.1482 0.5975 0.2405 0.054 Uiso 1 1 calc R . .
C33 C -0.2454(3) 0.53364(16) 0.38218(13) 0.0408(4) Uani 1 1 d . . .
H33A H -0.2182 0.4454 0.3651 0.049 Uiso 1 1 calc R . .
H33B H -0.1978 0.5339 0.4460 0.049 Uiso 1 1 calc R . .
C34 C -0.4789(3) 0.58651(16) 0.38971(13) 0.0400(4) Uani 1 1 d . . .
H34 H -0.5247 0.5831 0.3252 0.048 Uiso 1 1 calc R . .
C35 C -0.5212(3) 0.72421(16) 0.41245(14) 0.0445(4) Uani 1 1 d . . .
H35A H -0.6734 0.7591 0.4152 0.053 Uiso 1 1 calc R . .
H35B H -0.4801 0.7293 0.4769 0.053 Uiso 1 1 calc R . .
C36 C -0.4016(3) 0.80336(17) 0.33711(14) 0.0464(4) Uani 1 1 d . . .
H36A H -0.4588 0.8100 0.2748 0.056 Uiso 1 1 calc R . .
H36B H -0.4213 0.8891 0.3585 0.056 Uiso 1 1 calc R . .
C37 C -0.6031(3) 0.5092(2) 0.46446(16) 0.0571(5) Uani 1 1 d . . .
H37A H -0.5611 0.5114 0.5285 0.086 Uiso 1 1 calc R . .
H37B H -0.5747 0.4222 0.4469 0.086 Uiso 1 1 calc R . .
H37C H -0.7533 0.5445 0.4660 0.086 Uiso 1 1 calc R . .
O38 O 0.7748(2) -0.17159(13) 0.09565(10) 0.0546(4) Uani 1 1 d . . .
C38 C 0.9183(3) -0.11720(17) 0.09724(12) 0.0423(4) Uani 1 1 d . . .
C39 C 1.1426(3) -0.18134(17) 0.08454(14) 0.0464(4) Uani 1 1 d . . .
H39A H 1.1538 -0.2674 0.0653 0.056 Uiso 1 1 calc R . .
H39B H 1.1997 -0.1880 0.1469 0.056 Uiso 1 1 calc R . .
C40 C 1.2719(3) -0.10898(17) 0.00716(13) 0.0444(4) Uani 1 1 d . . .
H40A H 1.4220 -0.1490 0.0049 0.053 Uiso 1 1 calc R . .
H40B H 1.2290 -0.1139 -0.0570 0.053 Uiso 1 1 calc R . .
C41 C 1.2439(3) 0.02880(17) 0.02709(13) 0.0425(4) Uani 1 1 d . . .
H41 H 1.2915 0.0319 0.0913 0.051 Uiso 1 1 calc R . .
C42 C 1.0123(3) 0.08993(16) 0.03390(13) 0.0415(4) Uani 1 1 d . . .
H42A H 0.9634 0.0903 -0.0297 0.050 Uiso 1 1 calc R . .
H42B H 0.9942 0.1783 0.0495 0.050 Uiso 1 1 calc R . .
C43 C 0.8782(3) 0.02137(17) 0.11106(13) 0.0442(4) Uani 1 1 d . . .
H43A H 0.9101 0.0334 0.1760 0.053 Uiso 1 1 calc R . .
H43B H 0.7281 0.0579 0.1078 0.053 Uiso 1 1 calc R . .
C44 C 1.3775(3) 0.0984(2) -0.04954(17) 0.0612(6) Uani 1 1 d . . .
H44A H 1.5250 0.0566 -0.0517 0.092 Uiso 1 1 calc R . .
H44B H 1.3615 0.1853 -0.0331 0.092 Uiso 1 1 calc R . .
H44C H 1.3316 0.0980 -0.1130 0.092 Uiso 1 1 calc R . .
O45 O 1.11162(16) -0.00630(10) 0.41507(8) 0.0298(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C10 1.517(2) . ?
C1 C6 1.545(2) . ?
C1 C2 1.5632(19) . ?
C1 C7 1.573(2) . ?
O2 C2 1.4337(18) . ?
O2 H2 0.86(2) . ?
C2 C11 1.480(2) . ?
C2 C3 1.574(2) . ?
C3 C4 1.533(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.542(2) . ?
C4 C7 1.546(2) . ?
C4 H4 1.0000 . ?
C5 C6 1.549(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.529(2) . ?
C7 C9 1.536(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.199(2) . ?
C12 C13 1.443(2) . ?
C13 C14 1.397(2) . ?
C13 C18 1.400(2) . ?
C14 C15 1.386(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.402(2) . ?
C16 C19 1.447(2) . ?
C17 C18 1.383(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.201(2) . ?
C20 C21 1.478(2) . ?
C21 O45 1.4382(19) . ?
C21 C22 1.561(2) . ?
C21 C26 1.567(2) . ?
C22 C23 1.532(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.536(2) . ?
C23 C27 1.554(2) . ?
C23 H23 1.0000 . ?
C24 C25 1.551(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.539(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C30 1.517(2) . ?
C26 C27 1.565(2) . ?
C27 C29 1.532(2) . ?
C27 C28 1.541(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O31 C31 1.224(2) . ?
C31 C36 1.497(3) . ?
C31 C32 1.504(3) . ?
C32 C33 1.537(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.515(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C37 1.525(3) . ?
C34 C35 1.529(2) . ?
C34 H34 1.0000 . ?
C35 C36 1.526(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O38 C38 1.220(2) . ?
C38 C39 1.488(3) . ?
C38 C43 1.508(3) . ?
C39 C40 1.534(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.527(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.523(3) . ?
C41 C44 1.527(3) . ?
C41 H41 1.0000 . ?
C42 C43 1.527(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O45 H45 0.81(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 C1 C6 113.62(12) . . ?
C10 C1 C2 114.02(12) . . ?
C6 C1 C2 106.09(12) . . ?
C10 C1 C7 118.16(12) . . ?
C6 C1 C7 100.99(11) . . ?
C2 C1 C7 102.32(11) . . ?
C2 O2 H2 103.1(14) . . ?
O2 C2 C11 107.40(11) . . ?
O2 C2 C1 109.28(11) . . ?
C11 C2 C1 114.33(12) . . ?
O2 C2 C3 112.62(12) . . ?
C11 C2 C3 111.03(12) . . ?
C1 C2 C3 102.26(11) . . ?
C4 C3 C2 103.70(11) . . ?
C4 C3 H3A 111.0 . . ?
C2 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C3 C4 C5 107.23(12) . . ?
C3 C4 C7 102.79(12) . . ?
C5 C4 C7 102.83(12) . . ?
C3 C4 H4 114.2 . . ?
C5 C4 H4 114.2 . . ?
C7 C4 H4 114.2 . . ?
C4 C5 C6 102.53(12) . . ?
C4 C5 H5A 111.3 . . ?
C6 C5 H5A 111.3 . . ?
C4 C5 H5B 111.3 . . ?
C6 C5 H5B 111.3 . . ?
H5A C5 H5B 109.2 . . ?
C1 C6 C5 104.46(12) . . ?
C1 C6 H6A 110.9 . . ?
C5 C6 H6A 110.9 . . ?
C1 C6 H6B 110.9 . . ?
C5 C6 H6B 110.9 . . ?
H6A C6 H6B 108.9 . . ?
C8 C7 C9 106.68(12) . . ?
C8 C7 C4 114.39(13) . . ?
C9 C7 C4 112.85(12) . . ?
C8 C7 C1 115.67(12) . . ?
C9 C7 C1 113.82(12) . . ?
C4 C7 C1 93.33(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C2 174.15(15) . . ?
C11 C12 C13 176.51(16) . . ?
C14 C13 C18 119.11(13) . . ?
C14 C13 C12 121.67(13) . . ?
C18 C13 C12 119.21(13) . . ?
C15 C14 C13 120.63(14) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.27(13) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 119.21(14) . . ?
C15 C16 C19 121.00(13) . . ?
C17 C16 C19 119.79(14) . . ?
C18 C17 C16 120.52(14) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C13 120.24(13) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C16 177.51(16) . . ?
C19 C20 C21 178.41(16) . . ?
O45 C21 C20 107.29(12) . . ?
O45 C21 C22 107.85(12) . . ?
C20 C21 C22 112.71(12) . . ?
O45 C21 C26 113.26(11) . . ?
C20 C21 C26 112.99(12) . . ?
C22 C21 C26 102.70(11) . . ?
C23 C22 C21 103.34(12) . . ?
C23 C22 H22A 111.1 . . ?
C21 C22 H22A 111.1 . . ?
C23 C22 H22B 111.1 . . ?
C21 C22 H22B 111.1 . . ?
H22A C22 H22B 109.1 . . ?
C22 C23 C24 107.41(13) . . ?
C22 C23 C27 102.51(12) . . ?
C24 C23 C27 102.80(12) . . ?
C22 C23 H23 114.3 . . ?
C24 C23 H23 114.3 . . ?
C27 C23 H23 114.3 . . ?
C23 C24 C25 103.01(12) . . ?
C23 C24 H24A 111.2 . . ?
C25 C24 H24A 111.2 . . ?
C23 C24 H24B 111.2 . . ?
C25 C24 H24B 111.2 . . ?
H24A C24 H24B 109.1 . . ?
C26 C25 C24 103.65(12) . . ?
C26 C25 H25A 111.0 . . ?
C24 C25 H25A 111.0 . . ?
C26 C25 H25B 111.0 . . ?
C24 C25 H25B 111.0 . . ?
H25A C25 H25B 109.0 . . ?
C30 C26 C25 114.98(12) . . ?
C30 C26 C27 117.09(12) . . ?
C25 C26 C27 100.91(11) . . ?
C30 C26 C21 113.24(12) . . ?
C25 C26 C21 106.17(12) . . ?
C27 C26 C21 102.89(11) . . ?
C29 C27 C28 106.59(13) . . ?
C29 C27 C23 114.80(13) . . ?
C28 C27 C23 112.89(13) . . ?
C29 C27 C26 115.58(12) . . ?
C28 C27 C26 113.88(13) . . ?
C23 C27 C26 93.00(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O31 C31 C36 123.02(17) . . ?
O31 C31 C32 121.32(18) . . ?
C36 C31 C32 115.66(16) . . ?
C31 C32 C33 111.13(15) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 112.27(14) . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 C37 111.68(15) . . ?
C33 C34 C35 109.44(15) . . ?
C37 C34 C35 111.69(16) . . ?
C33 C34 H34 108.0 . . ?
C37 C34 H34 108.0 . . ?
C35 C34 H34 108.0 . . ?
C36 C35 C34 112.33(15) . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
C31 C36 C35 111.26(15) . . ?
C31 C36 H36A 109.4 . . ?
C35 C36 H36A 109.4 . . ?
C31 C36 H36B 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O38 C38 C39 122.87(17) . . ?
O38 C38 C43 121.53(17) . . ?
C39 C38 C43 115.59(16) . . ?
C38 C39 C40 111.03(15) . . ?
C38 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C41 C40 C39 112.22(15) . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 C40 109.46(15) . . ?
C42 C41 C44 111.86(16) . . ?
C40 C41 C44 111.37(16) . . ?
C42 C41 H41 108.0 . . ?
C40 C41 H41 108.0 . . ?
C44 C41 H41 108.0 . . ?
C41 C42 C43 112.08(14) . . ?
C41 C42 H42A 109.2 . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C43 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C38 C43 C42 111.44(15) . . ?
C38 C43 H43A 109.3 . . ?
C42 C43 H43A 109.3 . . ?
C38 C43 H43B 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C21 O45 H45 112.7(16) . . ?

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
O2 H2 O38 0.86(2) 2.03(2) 2.8660(19) 163(2) 1_465
O45 H45 O31 0.81(2) 2.09(2) 2.9013(19) 172(2) 1_645

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.61
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.028
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3H.2(Rac-2-BuOH)
_database_code_depnum_ccdc_archive 'CCDC 1054469'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.
2015-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(C30 H38 O2), 2(C4 H10 O)'
_chemical_formula_sum            'C98 H133 O8'
_chemical_formula_weight         1439.04
_chemical_absolute_configuration rm


#the host compound was synthesised from the natural D-(+)-camphor
#absolute configuration was also established by the structure determination
#of the host containing a chiral reference molecule of known
#absolute configuration (either R or S 2-butanol)

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   11.8542(4)
_cell_length_b                   12.0125(4)
_cell_length_c                   61.234(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8719.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12441
_cell_measurement_theta_min      1.73
_cell_measurement_theta_max      24.46

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3140
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            59663
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         28.46
_reflns_number_total             20232
_reflns_number_gt                12441
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       APEX2(Bruker,2003)
_computing_cell_refinement       SAINT(Bruker,2001)
_computing_data_reduction        APEX2(Bruker,2003)
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XSEED
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0778P)²+0.1969P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.8(10)
_refine_ls_number_reflns         20232
_refine_ls_number_parameters     981
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1617
_refine_ls_wR_factor_gt          0.1384
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O51 O 0.40557(14) 1.59919(15) 0.05955(3) 0.0343(4) Uani 1 1 d . . .
O32 O 0.21116(15) 0.63194(15) 0.08463(3) 0.0339(4) Uani 1 1 d . . .
C42 C 0.2986(2) 0.8978(2) 0.09417(5) 0.0352(6) Uani 1 1 d . . .
C50 C 0.4764(2) 1.4313(2) 0.07329(5) 0.0348(7) Uani 1 1 d . . .
C56 C 0.6123(2) 1.5629(2) 0.05436(5) 0.0298(6) Uani 1 1 d . . .
C41 C 0.2622(2) 0.8077(2) 0.09844(5) 0.0336(6) Uani 1 1 d . . .
C43 C 0.3382(2) 1.0092(2) 0.08980(5) 0.0330(6) Uani 1 1 d . . .
C32 C 0.2147(2) 0.6979(2) 0.10407(4) 0.0291(6) Uani 1 1 d . . .
C51 C 0.5051(2) 1.5480(2) 0.06892(5) 0.0299(6) Uani 1 1 d . . .
C52 C 0.5372(2) 1.6131(2) 0.08990(5) 0.0357(6) Uani 1 1 d . . .
H52A H 0.4873 1.6783 0.0920 0.043 Uiso 1 1 calc R . .
H52B H 0.5324 1.5647 0.1030 0.043 Uiso 1 1 calc R . .
C49 C 0.4458(2) 1.3378(2) 0.07690(5) 0.0379(7) Uani 1 1 d . . .
C57 C 0.6568(2) 1.6802(2) 0.06141(5) 0.0351(6) Uani 1 1 d . . .
C47 C 0.3432(3) 1.2027(2) 0.09943(5) 0.0462(8) Uani 1 1 d . . .
H47 H 0.3213 1.2612 0.1090 0.055 Uiso 1 1 calc R . .
C31 C 0.0927(2) 0.7079(2) 0.11390(5) 0.0352(6) Uani 1 1 d . . .
C46 C 0.4098(2) 1.2264(2) 0.08140(5) 0.0336(6) Uani 1 1 d . . .
C44 C 0.4054(2) 1.0318(2) 0.07193(5) 0.0419(7) Uani 1 1 d . . .
H44 H 0.4273 0.9730 0.0625 0.050 Uiso 1 1 calc R . .
C60 C 0.5922(2) 1.5437(3) 0.03015(5) 0.0407(7) Uani 1 1 d . . .
H60A H 0.6620 1.5581 0.0221 0.061 Uiso 1 1 calc R . .
H60B H 0.5329 1.5942 0.0250 0.061 Uiso 1 1 calc R . .
H60C H 0.5685 1.4665 0.0278 0.061 Uiso 1 1 calc R . .
C53 C 0.6591(2) 1.6495(2) 0.08569(5) 0.0391(7) Uani 1 1 d . . .
H53 H 0.6860 1.7107 0.0955 0.047 Uiso 1 1 calc R . .
C45 C 0.4412(2) 1.1393(2) 0.06770(5) 0.0420(7) Uani 1 1 d . . .
H45 H 0.4876 1.1537 0.0554 0.050 Uiso 1 1 calc R . .
C48 C 0.3084(3) 1.0955(2) 0.10362(5) 0.0447(8) Uani 1 1 d . . .
H48 H 0.2635 1.0805 0.1161 0.054 Uiso 1 1 calc R . .
C37 C 0.0841(2) 0.6012(3) 0.12838(5) 0.0453(7) Uani 1 1 d . . .
C33 C 0.2808(2) 0.6389(3) 0.12281(5) 0.0432(7) Uani 1 1 d . . .
H33A H 0.3081 0.5647 0.1181 0.052 Uiso 1 1 calc R . .
H33B H 0.3460 0.6843 0.1276 0.052 Uiso 1 1 calc R . .
C40 C 0.0030(2) 0.7292(3) 0.09711(6) 0.0493(8) Uani 1 1 d . . .
H40A H -0.0698 0.7397 0.1044 0.074 Uiso 1 1 calc R . .
H40B H -0.0018 0.6654 0.0872 0.074 Uiso 1 1 calc R . .
H40C H 0.0220 0.7962 0.0888 0.074 Uiso 1 1 calc R . .
C55 C 0.7033(2) 1.4872(2) 0.06436(5) 0.0378(7) Uani 1 1 d . . .
H55A H 0.7704 1.4830 0.0548 0.045 Uiso 1 1 calc R . .
H55B H 0.6738 1.4111 0.0668 0.045 Uiso 1 1 calc R . .
C58 C 0.5804(3) 1.7783(2) 0.05583(6) 0.0484(8) Uani 1 1 d . . .
H58A H 0.5051 1.7654 0.0619 0.073 Uiso 1 1 calc R . .
H58B H 0.5750 1.7859 0.0399 0.073 Uiso 1 1 calc R . .
H58C H 0.6120 1.8467 0.0621 0.073 Uiso 1 1 calc R . .
C36 C 0.0999(3) 0.7990(3) 0.13157(6) 0.0556(9) Uani 1 1 d . . .
H36A H 0.1373 0.8665 0.1258 0.067 Uiso 1 1 calc R . .
H36B H 0.0237 0.8193 0.1369 0.067 Uiso 1 1 calc R . .
C54 C 0.7325(2) 1.5441(2) 0.08635(5) 0.0435(7) Uani 1 1 d . . .
H54A H 0.7123 1.4961 0.0989 0.052 Uiso 1 1 calc R . .
H54B H 0.8137 1.5629 0.0872 0.052 Uiso 1 1 calc R . .
C34 C 0.1922(3) 0.6286(3) 0.14112(6) 0.0530(9) Uani 1 1 d . . .
H34 H 0.2118 0.5729 0.1527 0.064 Uiso 1 1 calc R . .
C59 C 0.7735(2) 1.7084(3) 0.05193(6) 0.0481(8) Uani 1 1 d . . .
H59A H 0.8012 1.7776 0.0585 0.072 Uiso 1 1 calc R . .
H59B H 0.7674 1.7177 0.0361 0.072 Uiso 1 1 calc R . .
H59C H 0.8262 1.6477 0.0552 0.072 Uiso 1 1 calc R . .
C39 C 0.0863(3) 0.4909(3) 0.11615(6) 0.0589(9) Uani 1 1 d . . .
H39A H 0.1515 0.4893 0.1063 0.088 Uiso 1 1 calc R . .
H39B H 0.0168 0.4830 0.1076 0.088 Uiso 1 1 calc R . .
H39C H 0.0919 0.4296 0.1266 0.088 Uiso 1 1 calc R . .
C38 C -0.0231(3) 0.5996(3) 0.14253(7) 0.0677(11) Uani 1 1 d . . .
H38A H -0.0896 0.5947 0.1331 0.102 Uiso 1 1 calc R . .
H38B H -0.0269 0.6681 0.1512 0.102 Uiso 1 1 calc R . .
H38C H -0.0210 0.5351 0.1523 0.102 Uiso 1 1 calc R . .
C35 C 0.1701(3) 0.7461(3) 0.14988(6) 0.0684(11) Uani 1 1 d . . .
H35A H 0.2415 0.7872 0.1522 0.082 Uiso 1 1 calc R . .
H35B H 0.1274 0.7438 0.1638 0.082 Uiso 1 1 calc R . .
O62 O 0.73369(15) 0.20499(15) 0.21563(3) 0.0363(4) Uani 1 1 d . . .
O82 O 0.91302(14) 1.15790(15) 0.18888(3) 0.0361(5) Uani 1 1 d . . .
C67 C 0.6207(2) 0.2441(2) 0.24899(5) 0.0327(6) Uani 1 1 d . . .
C77 C 0.9205(2) 0.7912(2) 0.21413(5) 0.0344(6) Uani 1 1 d . . .
C72 C 0.7687(2) 0.3756(2) 0.23315(5) 0.0345(6) Uani 1 1 d . . .
C73 C 0.8014(2) 0.4672(2) 0.22926(5) 0.0381(7) Uani 1 1 d . . .
C81 C 0.9882(2) 0.9931(2) 0.20337(5) 0.0355(7) Uani 1 1 d . . .
C80 C 0.9592(2) 0.9015(2) 0.20864(5) 0.0391(7) Uani 1 1 d . . .
C62 C 0.7358(2) 0.2575(2) 0.23675(4) 0.0309(6) Uani 1 1 d . . .
C74 C 0.8399(2) 0.5776(2) 0.22403(5) 0.0341(6) Uani 1 1 d . . .
C83 C 1.0685(2) 1.1762(2) 0.21585(5) 0.0396(7) Uani 1 1 d . . .
H83A H 1.0227 1.2431 0.2192 0.048 Uiso 1 1 calc R . .
H83B H 1.0752 1.1303 0.2292 0.048 Uiso 1 1 calc R . .
C63 C 0.8197(2) 0.1950(2) 0.25178(5) 0.0373(7) Uani 1 1 d . . .
H63A H 0.8527 0.1299 0.2442 0.045 Uiso 1 1 calc R . .
H63B H 0.8814 0.2449 0.2566 0.045 Uiso 1 1 calc R . .
C68 C 0.6346(2) 0.1266(2) 0.26015(5) 0.0374(7) Uani 1 1 d . . .
C82 C 1.0158(2) 1.1082(2) 0.19676(5) 0.0306(6) Uani 1 1 d . . .
C71 C 0.5192(2) 0.2617(3) 0.23473(6) 0.0467(8) Uani 1 1 d . . .
H71A H 0.4506 0.2571 0.2436 0.070 Uiso 1 1 calc R . .
H71B H 0.5171 0.2042 0.2234 0.070 Uiso 1 1 calc R . .
H71C H 0.5236 0.3353 0.2279 0.070 Uiso 1 1 calc R . .
C66 C 0.6271(3) 0.3214(2) 0.26914(5) 0.0461(8) Uani 1 1 d . . .
H66A H 0.6514 0.3973 0.2649 0.055 Uiso 1 1 calc R . .
H66B H 0.5532 0.3262 0.2766 0.055 Uiso 1 1 calc R . .
C87 C 1.1078(2) 1.1170(2) 0.17876(5) 0.0374(7) Uani 1 1 d . . .
C88 C 1.1601(2) 1.2342(2) 0.18310(6) 0.0443(8) Uani 1 1 d . . .
C75 C 0.9345(3) 0.5926(2) 0.21093(6) 0.0490(8) Uani 1 1 d . . .
H75 H 0.9730 0.5293 0.2054 0.059 Uiso 1 1 calc R . .
C76 C 0.9736(3) 0.6975(3) 0.20583(5) 0.0462(8) Uani 1 1 d . . .
H76 H 1.0374 0.7056 0.1966 0.055 Uiso 1 1 calc R . .
C64 C 0.7471(2) 0.1586(2) 0.27107(5) 0.0412(7) Uani 1 1 d . . .
H64 H 0.7812 0.0984 0.2802 0.049 Uiso 1 1 calc R . .
C78 C 0.8266(2) 0.7770(2) 0.22729(6) 0.0472(8) Uani 1 1 d . . .
H78 H 0.7884 0.8403 0.2329 0.057 Uiso 1 1 calc R . .
C84 C 1.1847(2) 1.2085(2) 0.20706(6) 0.0460(8) Uani 1 1 d . . .
H84 H 1.2215 1.2710 0.2152 0.055 Uiso 1 1 calc R . .
C79 C 0.7881(2) 0.6713(2) 0.23230(6) 0.0462(8) Uani 1 1 d . . .
H79 H 0.7246 0.6632 0.2416 0.055 Uiso 1 1 calc R . .
C65 C 0.7157(3) 0.2651(3) 0.28385(5) 0.0550(9) Uani 1 1 d . . .
H65A H 0.6835 0.2466 0.2983 0.066 Uiso 1 1 calc R . .
H65B H 0.7823 0.3137 0.2859 0.066 Uiso 1 1 calc R . .
C70 C 0.6426(3) 0.0278(2) 0.24447(6) 0.0478(8) Uani 1 1 d . . .
H70A H 0.6552 -0.0407 0.2528 0.072 Uiso 1 1 calc R . .
H70B H 0.7056 0.0394 0.2343 0.072 Uiso 1 1 calc R . .
H70C H 0.5721 0.0213 0.2362 0.072 Uiso 1 1 calc R . .
C91 C 1.0647(3) 1.0925(3) 0.15597(5) 0.0503(8) Uani 1 1 d . . .
H91A H 1.1269 1.0990 0.1455 0.075 Uiso 1 1 calc R . .
H91B H 1.0053 1.1458 0.1522 0.075 Uiso 1 1 calc R . .
H91C H 1.0340 1.0167 0.1555 0.075 Uiso 1 1 calc R . .
C86 C 1.2049(2) 1.0409(2) 0.18637(6) 0.0475(8) Uani 1 1 d . . .
H86A H 1.1762 0.9665 0.1906 0.057 Uiso 1 1 calc R . .
H86B H 1.2620 1.0318 0.1747 0.057 Uiso 1 1 calc R . .
C85 C 1.2552(2) 1.1015(3) 0.20614(6) 0.0567(9) Uani 1 1 d . . .
H85A H 1.3362 1.1182 0.2039 0.068 Uiso 1 1 calc R . .
H85B H 1.2464 1.0571 0.2197 0.068 Uiso 1 1 calc R . .
C69 C 0.5405(3) 0.0983(3) 0.27628(6) 0.0557(9) Uani 1 1 d . . .
H69A H 0.4712 0.0811 0.2682 0.084 Uiso 1 1 calc R . .
H69B H 0.5273 0.1620 0.2859 0.084 Uiso 1 1 calc R . .
H69C H 0.5627 0.0335 0.2850 0.084 Uiso 1 1 calc R . .
C89 C 1.0825(3) 1.3332(2) 0.17943(6) 0.0573(9) Uani 1 1 d . . .
H89A H 1.0143 1.3245 0.1883 0.086 Uiso 1 1 calc R . .
H89B H 1.0616 1.3371 0.1640 0.086 Uiso 1 1 calc R . .
H89C H 1.1216 1.4018 0.1836 0.086 Uiso 1 1 calc R . .
C90 C 1.2665(3) 1.2566(3) 0.16954(8) 0.0731(12) Uani 1 1 d . . .
H90A H 1.2462 1.2622 0.1541 0.110 Uiso 1 1 calc R . .
H90B H 1.3202 1.1954 0.1716 0.110 Uiso 1 1 calc R . .
H90C H 1.3011 1.3266 0.1743 0.110 Uiso 1 1 calc R . .
O21 O 0.27249(16) 0.49221(15) 0.02641(3) 0.0382(5) Uani 1 1 d . . .
C21 C 0.2462(2) 0.3811(2) 0.01913(5) 0.0310(6) Uani 1 1 d . . .
O2 O -0.28584(18) 0.11023(18) 0.16531(4) 0.0479(5) Uani 1 1 d . . .
C22 C 0.3587(2) 0.3214(2) 0.01423(5) 0.0354(6) Uani 1 1 d . . .
H22A H 0.4238 0.3708 0.0172 0.043 Uiso 1 1 calc R . .
H22B H 0.3665 0.2530 0.0231 0.043 Uiso 1 1 calc R . .
C20 C 0.1779(2) 0.3281(2) 0.03646(5) 0.0367(7) Uani 1 1 d . . .
C1 C -0.3130(2) -0.0827(2) 0.15182(4) 0.0333(6) Uani 1 1 d . . .
C27 C 0.2856(2) 0.3925(2) -0.01978(5) 0.0352(6) Uani 1 1 d . . .
C7 C -0.4339(2) -0.1008(3) 0.16117(5) 0.0400(7) Uani 1 1 d . . .
C16 C 0.0479(2) 0.2413(2) 0.06689(5) 0.0375(7) Uani 1 1 d . . .
C26 C 0.1855(2) 0.3793(2) -0.00349(5) 0.0316(6) Uani 1 1 d . . .
C2 C -0.3122(2) 0.0434(2) 0.14651(5) 0.0352(6) Uani 1 1 d . . .
C23 C 0.3504(2) 0.2932(2) -0.01016(5) 0.0376(7) Uani 1 1 d . . .
H23 H 0.4248 0.2788 -0.0173 0.045 Uiso 1 1 calc R . .
C19 C 0.1202(2) 0.2887(3) 0.05054(5) 0.0407(7) Uani 1 1 d . . .
C6 C -0.3216(2) -0.1429(3) 0.12975(5) 0.0422(7) Uani 1 1 d . . .
H6A H -0.3094 -0.2239 0.1315 0.051 Uiso 1 1 calc R . .
H6B H -0.2655 -0.1134 0.1193 0.051 Uiso 1 1 calc R . .
C10 C -0.2144(2) -0.1197(3) 0.16562(6) 0.0466(8) Uani 1 1 d . . .
H10A H -0.2191 -0.2002 0.1681 0.070 Uiso 1 1 calc R . .
H10B H -0.2162 -0.0807 0.1797 0.070 Uiso 1 1 calc R . .
H10C H -0.1438 -0.1022 0.1580 0.070 Uiso 1 1 calc R . .
C11 C -0.2326(2) 0.0759(2) 0.12911(5) 0.0395(7) Uani 1 1 d . . .
C13 C -0.0948(2) 0.1533(2) 0.09911(5) 0.0380(7) Uani 1 1 d . . .
C3 C -0.4374(2) 0.0656(2) 0.13964(5) 0.0418(7) Uani 1 1 d . . .
H3A H -0.4746 0.1180 0.1498 0.050 Uiso 1 1 calc R . .
H3B H -0.4417 0.0961 0.1246 0.050 Uiso 1 1 calc R . .
C8 C -0.4608(3) -0.0421(3) 0.18267(6) 0.0556(9) Uani 1 1 d . . .
H8A H -0.5396 -0.0562 0.1866 0.083 Uiso 1 1 calc R . .
H8B H -0.4489 0.0381 0.1810 0.083 Uiso 1 1 calc R . .
H8C H -0.4112 -0.0707 0.1942 0.083 Uiso 1 1 calc R . .
C25 C 0.1532(2) 0.2555(2) -0.00739(5) 0.0406(7) Uani 1 1 d . . .
H25A H 0.1173 0.2231 0.0058 0.049 Uiso 1 1 calc R . .
H25B H 0.1009 0.2483 -0.0199 0.049 Uiso 1 1 calc R . .
C4 C -0.4908(2) -0.0504(3) 0.14089(5) 0.0429(7) Uani 1 1 d . . .
H4 H -0.5751 -0.0498 0.1416 0.052 Uiso 1 1 calc R . .
C12 C -0.1683(2) 0.1086(3) 0.11541(5) 0.0423(7) Uani 1 1 d . . .
C17 C -0.0382(3) 0.3052(3) 0.07583(5) 0.0466(8) Uani 1 1 d . . .
H17 H -0.0484 0.3798 0.0711 0.056 Uiso 1 1 calc R . .
C9 C -0.4636(3) -0.2252(3) 0.16461(7) 0.0613(10) Uani 1 1 d . . .
H9A H -0.4207 -0.2544 0.1770 0.092 Uiso 1 1 calc R . .
H9B H -0.4443 -0.2673 0.1514 0.092 Uiso 1 1 calc R . .
H9C H -0.5445 -0.2325 0.1676 0.092 Uiso 1 1 calc R . .
C18 C -0.1093(3) 0.2616(3) 0.09152(5) 0.0467(8) Uani 1 1 d . . .
H18 H -0.1688 0.3060 0.0972 0.056 Uiso 1 1 calc R . .
C5 C -0.4426(2) -0.1184(3) 0.12197(5) 0.0478(8) Uani 1 1 d . . .
H5A H -0.4426 -0.0750 0.1082 0.057 Uiso 1 1 calc R . .
H5B H -0.4858 -0.1881 0.1197 0.057 Uiso 1 1 calc R . .
C28 C 0.2505(3) 0.3776(3) -0.04380(5) 0.0535(8) Uani 1 1 d . . .
H28A H 0.2033 0.4405 -0.0483 0.080 Uiso 1 1 calc R . .
H28B H 0.2079 0.3082 -0.0454 0.080 Uiso 1 1 calc R . .
H28C H 0.3181 0.3746 -0.0530 0.080 Uiso 1 1 calc R . .
C15 C 0.0618(3) 0.1341(3) 0.07441(6) 0.0528(9) Uani 1 1 d . . .
H15 H 0.1204 0.0894 0.0685 0.063 Uiso 1 1 calc R . .
C24 C 0.2665(2) 0.1977(3) -0.01229(6) 0.0473(8) Uani 1 1 d . . .
H24A H 0.2825 0.1380 -0.0016 0.057 Uiso 1 1 calc R . .
H24B H 0.2674 0.1657 -0.0272 0.057 Uiso 1 1 calc R . .
C29 C 0.3507(3) 0.5022(3) -0.01887(6) 0.0550(9) Uani 1 1 d . . .
H29A H 0.4145 0.4991 -0.0290 0.083 Uiso 1 1 calc R . .
H29B H 0.3789 0.5143 -0.0040 0.083 Uiso 1 1 calc R . .
H29C H 0.3006 0.5636 -0.0230 0.083 Uiso 1 1 calc R . .
C30 C 0.0871(3) 0.4586(3) -0.00538(6) 0.0515(8) Uani 1 1 d . . .
H30A H 0.1141 0.5353 -0.0038 0.077 Uiso 1 1 calc R . .
H30B H 0.0320 0.4423 0.0061 0.077 Uiso 1 1 calc R . .
H30C H 0.0514 0.4497 -0.0197 0.077 Uiso 1 1 calc R . .
C14 C -0.0074(3) 0.0905(3) 0.09025(6) 0.0536(9) Uani 1 1 d . . .
H14 H 0.0046 0.0165 0.0952 0.064 Uiso 1 1 calc R . .
O92 O 0.1043(5) 0.6351(4) 0.04340(9) 0.0496(14) Uiso 0.528(7) 1 d PD A 1
H92 H 0.1259 0.6323 0.0565 0.059 Uiso 0.528(7) 1 calc PR A 1
C92 C 0.0887(6) 0.7474(4) 0.03722(10) 0.071(2) Uiso 0.528(7) 1 d PD A 1
H92B H 0.0427 0.7879 0.0484 0.085 Uiso 0.528(7) 1 calc PR A 1
C93 C 0.2072(6) 0.7980(7) 0.03558(16) 0.090(3) Uiso 0.528(7) 1 d PD A 1
H93A H 0.2433 0.7904 0.0501 0.108 Uiso 0.528(7) 1 calc PR A 1
H93B H 0.2512 0.7516 0.0253 0.108 Uiso 0.528(7) 1 calc PR A 1
C95 C 0.0289(5) 0.7479(6) 0.01501(9) 0.058(2) Uiso 0.528(7) 1 d PD A 1
H95A H 0.0810 0.7215 0.0037 0.087 Uiso 0.528(7) 1 calc PR A 1
H95B H 0.0045 0.8238 0.0115 0.087 Uiso 0.528(7) 1 calc PR A 1
H95C H -0.0370 0.6987 0.0156 0.087 Uiso 0.528(7) 1 calc PR A 1
C99 C 0.1074(14) 0.8581(12) 0.0388(3) 0.149(6) Uiso 0.472(7) 1 d P A 2
H99A H 0.0279 0.8664 0.0347 0.223 Uiso 0.472(7) 1 calc PR A 2
H99B H 0.1514 0.9190 0.0324 0.223 Uiso 0.472(7) 1 calc PR A 2
H99C H 0.1145 0.8603 0.0547 0.223 Uiso 0.472(7) 1 calc PR A 2
C97 C 0.2724(6) 0.7824(7) 0.02729(16) 0.075(3) Uiso 0.472(7) 1 d PD A 2
H97A H 0.3093 0.7735 0.0417 0.091 Uiso 0.472(7) 1 calc PR A 2
H97B H 0.3000 0.7202 0.0181 0.091 Uiso 0.472(7) 1 calc PR A 2
O96 O 0.1378(5) 0.6550(4) 0.04193(10) 0.0501(17) Uiso 0.472(7) 1 d PD A 2
C96 C 0.1469(6) 0.7587(6) 0.03120(16) 0.082(3) Uiso 0.472(7) 1 d PD A 2
H96 H 0.1125 0.7482 0.0164 0.098 Uiso 0.472(7) 1 calc PR A 2
C94 C 0.2207(15) 0.9197(8) 0.0284(3) 0.182(7) Uiso 0.528(7) 1 d PD A 1
H94A H 0.2089 0.9253 0.0126 0.273 Uiso 0.528(7) 1 calc PR A 1
H94B H 0.2968 0.9456 0.0321 0.273 Uiso 0.528(7) 1 calc PR A 1
H94C H 0.1649 0.9658 0.0360 0.273 Uiso 0.528(7) 1 calc PR A 1
C98 C 0.3237(12) 0.8880(9) 0.0173(2) 0.135(5) Uiso 0.472(7) 1 d PD A 2
H98A H 0.3043 0.8920 0.0018 0.203 Uiso 0.472(7) 1 calc PR A 2
H98B H 0.4060 0.8859 0.0190 0.203 Uiso 0.472(7) 1 calc PR A 2
H98C H 0.2938 0.9536 0.0249 0.203 Uiso 0.472(7) 1 calc PR A 2
C108 C 0.5329(7) 0.4617(8) 0.16232(14) 0.112(4) Uiso 0.529(6) 1 d PD B 2
H10D H 0.4662 0.4615 0.1721 0.134 Uiso 0.529(6) 1 calc PR B 2
H10E H 0.5498 0.5399 0.1584 0.134 Uiso 0.529(6) 1 calc PR B 2
C107 C 0.7589(5) 0.4231(8) 0.16826(16) 0.094(3) Uiso 0.529(6) 1 d PD B 2
H10F H 0.8059 0.3938 0.1801 0.141 Uiso 0.529(6) 1 calc PR B 2
H10G H 0.7768 0.5018 0.1659 0.141 Uiso 0.529(6) 1 calc PR B 2
H10H H 0.7736 0.3810 0.1549 0.141 Uiso 0.529(6) 1 calc PR B 2
C104 C 0.6417(10) 0.5024(7) 0.1784(2) 0.110(4) Uiso 0.471(6) 1 d PD B 1
H10I H 0.5596 0.5040 0.1766 0.165 Uiso 0.471(6) 1 calc PR B 1
H10J H 0.6752 0.5656 0.1706 0.165 Uiso 0.471(6) 1 calc PR B 1
H10K H 0.6607 0.5072 0.1939 0.165 Uiso 0.471(6) 1 calc PR B 1
C106 C 0.6341(5) 0.4117(4) 0.17448(13) 0.065(2) Uiso 0.529(6) 1 d PD B 2
H106 H 0.6317 0.4544 0.1885 0.078 Uiso 0.529(6) 1 calc PR B 2
O100 O 0.6401(6) 0.3006(5) 0.17965(11) 0.053(2) Uiso 0.471(6) 1 d PD B 1
H100 H 0.6390 0.2460 0.1711 0.064 Uiso 0.471(6) 1 calc PR B 1
O105 O 0.6105(5) 0.3027(3) 0.18190(9) 0.0397(14) Uiso 0.529(6) 1 d PD B 2
C109 C 0.5055(9) 0.3960(8) 0.14151(14) 0.096(3) Uiso 0.529(6) 1 d PD B 2
H10L H 0.5758 0.3750 0.1342 0.144 Uiso 0.529(6) 1 calc PR B 2
H10M H 0.4600 0.4423 0.1317 0.144 Uiso 0.529(6) 1 calc PR B 2
H10N H 0.4632 0.3287 0.1453 0.144 Uiso 0.529(6) 1 calc PR B 2
C102 C 0.6931(9) 0.3837(12) 0.14401(11) 0.127(5) Uiso 0.471(6) 1 d PD B 1
H10O H 0.7369 0.4449 0.1372 0.153 Uiso 0.471(6) 1 calc PR B 1
H10P H 0.7232 0.3109 0.1391 0.153 Uiso 0.471(6) 1 calc PR B 1
C101 C 0.6883(7) 0.3934(5) 0.16896(11) 0.053(2) Uiso 0.471(6) 1 d PD B 1
H101 H 0.7692 0.3925 0.1736 0.064 Uiso 0.471(6) 1 calc PR B 1
C103 C 0.5661(9) 0.3948(10) 0.1398(2) 0.179(8) Uiso 0.471(6) 1 d PD B 1
H10Q H 0.5288 0.3240 0.1432 0.268 Uiso 0.471(6) 1 calc PR B 1
H10R H 0.5532 0.4138 0.1245 0.268 Uiso 0.471(6) 1 calc PR B 1
H10S H 0.5351 0.4535 0.1492 0.268 Uiso 0.471(6) 1 calc PR B 1
H62 H 0.6935 0.2510 0.2082 0.088(15) Uiso 1 1 d R . .
H51 H 0.3820 1.5493 0.0494 0.069(12) Uiso 1 1 d R . .
H82 H 0.8701 1.1754 0.1997 0.083(14) Uiso 1 1 d R . .
H2 H -0.2222 0.1100 0.1708 0.089(15) Uiso 1 1 d R . .
H32 H 0.2740 0.6409 0.0791 0.093(15) Uiso 1 1 d R . .
H21 H 0.2142 0.5301 0.0306 0.064(11) Uiso 1 1 d R . .


_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
O51 C51 1.448(3) . ?
O51 H51 0.9066 . ?
O32 C32 1.431(3) . ?
O32 H32 0.8264 . ?
C42 C41 1.194(4) . ?
C42 C43 1.444(4) . ?
C50 C49 1.200(4) . ?
C50 C51 1.468(4) . ?
C56 C60 1.519(4) . ?
C56 C55 1.538(4) . ?
C56 C51 1.563(4) . ?
C56 C57 1.565(4) . ?
C41 C32 1.474(4) . ?
C43 C44 1.381(4) . ?
C43 C48 1.384(4) . ?
C32 C33 1.560(4) . ?
C32 C31 1.572(3) . ?
C51 C52 1.552(4) . ?
C52 C53 1.532(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C49 C46 1.432(4) . ?
C57 C58 1.525(4) . ?
C57 C53 1.532(4) . ?
C57 C59 1.538(4) . ?
C47 C48 1.377(4) . ?
C47 C46 1.386(4) . ?
C47 H47 0.9500 . ?
C31 C40 1.501(4) . ?
C31 C36 1.541(4) . ?
C31 C37 1.563(4) . ?
C46 C45 1.392(4) . ?
C44 C45 1.383(4) . ?
C44 H44 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C53 C54 1.537(4) . ?
C53 H53 1.0000 . ?
C45 H45 0.9500 . ?
C48 H48 0.9500 . ?
C37 C39 1.521(5) . ?
C37 C34 1.536(4) . ?
C37 C38 1.538(4) . ?
C33 C34 1.541(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C55 C54 1.549(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C36 C35 1.534(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C34 C35 1.533(5) . ?
C34 H34 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O62 C62 1.439(3) . ?
O62 H62 0.8611 . ?
O82 C82 1.440(3) . ?
O82 H82 0.8623 . ?
C67 C71 1.502(4) . ?
C67 C66 1.546(4) . ?
C67 C62 1.565(4) . ?
C67 C68 1.577(4) . ?
C77 C78 1.384(4) . ?
C77 C76 1.386(4) . ?
C77 C80 1.442(4) . ?
C72 C73 1.191(4) . ?
C72 C62 1.488(4) . ?
C73 C74 1.438(4) . ?
C81 C80 1.198(4) . ?
C81 C82 1.477(4) . ?
C62 C63 1.550(4) . ?
C74 C79 1.380(4) . ?
C74 C75 1.390(4) . ?
C83 C84 1.529(4) . ?
C83 C82 1.557(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C63 C64 1.526(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C68 C69 1.528(4) . ?
C68 C70 1.530(4) . ?
C68 C64 1.540(4) . ?
C82 C87 1.555(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C66 C65 1.540(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C87 C91 1.515(4) . ?
C87 C86 1.542(4) . ?
C87 C88 1.561(4) . ?
C88 C89 1.520(4) . ?
C88 C84 1.528(5) . ?
C88 C90 1.534(4) . ?
C75 C76 1.378(4) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C64 C65 1.545(4) . ?
C64 H64 1.0000 . ?
C78 C79 1.384(4) . ?
C78 H78 0.9500 . ?
C84 C85 1.535(4) . ?
C84 H84 1.0000 . ?
C79 H79 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C86 C85 1.533(5) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
O21 C21 1.441(3) . ?
O21 H21 0.8661 . ?
C21 C20 1.479(4) . ?
C21 C22 1.544(3) . ?
C21 C26 1.561(4) . ?
O2 C2 1.438(3) . ?
O2 H2 0.8257 . ?
C22 C23 1.534(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C20 C19 1.199(4) . ?
C1 C10 1.509(4) . ?
C1 C6 1.536(4) . ?
C1 C2 1.549(4) . ?
C1 C7 1.559(4) . ?
C27 C29 1.529(4) . ?
C27 C23 1.536(4) . ?
C27 C28 1.539(4) . ?
C27 C26 1.558(4) . ?
C7 C8 1.527(5) . ?
C7 C4 1.537(4) . ?
C7 C9 1.549(5) . ?
C16 C15 1.377(4) . ?
C16 C17 1.390(4) . ?
C16 C19 1.435(4) . ?
C26 C30 1.510(4) . ?
C26 C25 1.554(4) . ?
C2 C11 1.477(4) . ?
C2 C3 1.565(4) . ?
C23 C24 1.524(4) . ?
C23 H23 1.0000 . ?
C6 C5 1.540(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.199(4) . ?
C13 C14 1.392(4) . ?
C13 C18 1.392(4) . ?
C13 C12 1.430(4) . ?
C3 C4 1.533(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C25 C24 1.541(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C4 C5 1.529(4) . ?
C4 H4 1.0000 . ?
C17 C18 1.381(4) . ?
C17 H17 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C18 H18 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C15 C14 1.374(5) . ?
C15 H15 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C14 H14 0.9500 . ?
O92 C92 1.4132(10) . ?
O92 H92 0.8400 . ?
C92 C95 1.5333(10) . ?
C92 C93 1.5345(10) . ?
C92 H92B 1.0000 . ?
C93 C94 1.5340(10) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C99 C96 1.365(15) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C97 C98 1.5331(10) . ?
C97 C96 1.5335(10) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
O96 C96 1.4125(10) . ?
C96 H96 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C108 C109 1.5335(10) . ?
C108 C106 1.5340(10) . ?
C108 H10D 0.9900 . ?
C108 H10E 0.9900 . ?
C107 C106 1.5338(10) . ?
C107 H10F 0.9800 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C104 C101 1.5334(10) . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C106 O105 1.4136(10) . ?
C106 H106 1.0000 . ?
O100 C101 1.4135(10) . ?
O100 H100 0.8400 . ?
C109 H10L 0.9800 . ?
C109 H10M 0.9800 . ?
C109 H10N 0.9800 . ?
C102 C103 1.5334(10) . ?
C102 C101 1.5336(10) . ?
C102 H10O 0.9900 . ?
C102 H10P 0.9900 . ?
C101 H101 1.0000 . ?
C103 H10Q 0.9800 . ?
C103 H10R 0.9800 . ?
C103 H10S 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C51 O51 H51 104.0 . . ?
C32 O32 H32 104.2 . . ?
C41 C42 C43 176.9(3) . . ?
C49 C50 C51 175.8(3) . . ?
C60 C56 C55 114.1(2) . . ?
C60 C56 C51 114.3(2) . . ?
C55 C56 C51 106.0(2) . . ?
C60 C56 C57 117.3(2) . . ?
C55 C56 C57 100.7(2) . . ?
C51 C56 C57 102.7(2) . . ?
C42 C41 C32 178.4(3) . . ?
C44 C43 C48 119.0(2) . . ?
C44 C43 C42 121.1(3) . . ?
C48 C43 C42 119.9(3) . . ?
O32 C32 C41 108.2(2) . . ?
O32 C32 C33 112.0(2) . . ?
C41 C32 C33 112.8(2) . . ?
O32 C32 C31 109.5(2) . . ?
C41 C32 C31 111.9(2) . . ?
C33 C32 C31 102.4(2) . . ?
O51 C51 C50 106.8(2) . . ?
O51 C51 C52 108.3(2) . . ?
C50 C51 C52 112.8(2) . . ?
O51 C51 C56 112.8(2) . . ?
C50 C51 C56 113.7(2) . . ?
C52 C51 C56 102.4(2) . . ?
C53 C52 C51 103.7(2) . . ?
C53 C52 H52A 111.0 . . ?
C51 C52 H52A 111.0 . . ?
C53 C52 H52B 111.0 . . ?
C51 C52 H52B 111.0 . . ?
H52A C52 H52B 109.0 . . ?
C50 C49 C46 179.5(4) . . ?
C58 C57 C53 114.4(2) . . ?
C58 C57 C59 106.2(2) . . ?
C53 C57 C59 113.8(2) . . ?
C58 C57 C56 115.7(2) . . ?
C53 C57 C56 93.3(2) . . ?
C59 C57 C56 113.4(2) . . ?
C48 C47 C46 120.7(3) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C40 C31 C36 113.5(3) . . ?
C40 C31 C37 118.8(2) . . ?
C36 C31 C37 100.8(2) . . ?
C40 C31 C32 113.7(2) . . ?
C36 C31 C32 105.8(2) . . ?
C37 C31 C32 102.4(2) . . ?
C47 C46 C45 118.6(2) . . ?
C47 C46 C49 121.0(3) . . ?
C45 C46 C49 120.4(3) . . ?
C43 C44 C45 120.6(3) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C52 C53 C57 102.5(2) . . ?
C52 C53 C54 107.1(2) . . ?
C57 C53 C54 103.5(2) . . ?
C52 C53 H53 114.2 . . ?
C57 C53 H53 114.2 . . ?
C54 C53 H53 114.2 . . ?
C44 C45 C46 120.4(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C48 C43 120.7(3) . . ?
C47 C48 H48 119.6 . . ?
C43 C48 H48 119.6 . . ?
C39 C37 C34 115.0(3) . . ?
C39 C37 C38 106.3(3) . . ?
C34 C37 C38 113.9(3) . . ?
C39 C37 C31 115.7(3) . . ?
C34 C37 C31 93.3(2) . . ?
C38 C37 C31 112.5(3) . . ?
C34 C33 C32 103.3(2) . . ?
C34 C33 H33A 111.1 . . ?
C32 C33 H33A 111.1 . . ?
C34 C33 H33B 111.1 . . ?
C32 C33 H33B 111.1 . . ?
H33A C33 H33B 109.1 . . ?
C31 C40 H40A 109.5 . . ?
C31 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C31 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C56 C55 C54 104.0(2) . . ?
C56 C55 H55A 111.0 . . ?
C54 C55 H55A 111.0 . . ?
C56 C55 H55B 111.0 . . ?
C54 C55 H55B 111.0 . . ?
H55A C55 H55B 109.0 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C35 C36 C31 104.4(3) . . ?
C35 C36 H36A 110.9 . . ?
C31 C36 H36A 110.9 . . ?
C35 C36 H36B 110.9 . . ?
C31 C36 H36B 110.9 . . ?
H36A C36 H36B 108.9 . . ?
C53 C54 C55 102.3(2) . . ?
C53 C54 H54A 111.3 . . ?
C55 C54 H54A 111.3 . . ?
C53 C54 H54B 111.3 . . ?
C55 C54 H54B 111.3 . . ?
H54A C54 H54B 109.2 . . ?
C35 C34 C37 103.5(3) . . ?
C35 C34 C33 107.3(3) . . ?
C37 C34 C33 102.5(3) . . ?
C35 C34 H34 114.1 . . ?
C37 C34 H34 114.1 . . ?
C33 C34 H34 114.1 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C35 C36 102.6(3) . . ?
C34 C35 H35A 111.2 . . ?
C36 C35 H35A 111.2 . . ?
C34 C35 H35B 111.2 . . ?
C36 C35 H35B 111.2 . . ?
H35A C35 H35B 109.2 . . ?
C62 O62 H62 101.8 . . ?
C82 O82 H82 110.0 . . ?
C71 C67 C66 114.7(2) . . ?
C71 C67 C62 113.9(2) . . ?
C66 C67 C62 106.1(2) . . ?
C71 C67 C68 117.5(2) . . ?
C66 C67 C68 100.8(2) . . ?
C62 C67 C68 102.1(2) . . ?
C78 C77 C76 118.6(2) . . ?
C78 C77 C80 120.3(3) . . ?
C76 C77 C80 121.0(3) . . ?
C73 C72 C62 175.1(3) . . ?
C72 C73 C74 178.6(3) . . ?
C80 C81 C82 176.1(3) . . ?
C81 C80 C77 177.3(3) . . ?
O62 C62 C72 106.8(2) . . ?
O62 C62 C63 109.4(2) . . ?
C72 C62 C63 112.4(2) . . ?
O62 C62 C67 111.7(2) . . ?
C72 C62 C67 113.5(2) . . ?
C63 C62 C67 103.0(2) . . ?
C79 C74 C75 117.7(2) . . ?
C79 C74 C73 122.0(2) . . ?
C75 C74 C73 120.3(3) . . ?
C84 C83 C82 103.3(2) . . ?
C84 C83 H83A 111.1 . . ?
C82 C83 H83A 111.1 . . ?
C84 C83 H83B 111.1 . . ?
C82 C83 H83B 111.1 . . ?
H83A C83 H83B 109.1 . . ?
C64 C63 C62 103.6(2) . . ?
C64 C63 H63A 111.0 . . ?
C62 C63 H63A 111.0 . . ?
C64 C63 H63B 111.0 . . ?
C62 C63 H63B 111.0 . . ?
H63A C63 H63B 109.0 . . ?
C69 C68 C70 106.2(2) . . ?
C69 C68 C64 114.0(3) . . ?
C70 C68 C64 114.4(2) . . ?
C69 C68 C67 113.8(2) . . ?
C70 C68 C67 115.4(3) . . ?
C64 C68 C67 93.1(2) . . ?
O82 C82 C81 107.0(2) . . ?
O82 C82 C87 109.1(2) . . ?
C81 C82 C87 114.4(2) . . ?
O82 C82 C83 111.9(2) . . ?
C81 C82 C83 112.0(2) . . ?
C87 C82 C83 102.4(2) . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C65 C66 C67 103.7(2) . . ?
C65 C66 H66A 111.0 . . ?
C67 C66 H66A 111.0 . . ?
C65 C66 H66B 111.0 . . ?
C67 C66 H66B 111.0 . . ?
H66A C66 H66B 109.0 . . ?
C91 C87 C86 114.5(3) . . ?
C91 C87 C82 113.8(2) . . ?
C86 C87 C82 105.6(2) . . ?
C91 C87 C88 117.8(3) . . ?
C86 C87 C88 100.8(2) . . ?
C82 C87 C88 102.7(2) . . ?
C89 C88 C84 114.5(3) . . ?
C89 C88 C90 106.3(3) . . ?
C84 C88 C90 113.5(3) . . ?
C89 C88 C87 116.1(2) . . ?
C84 C88 C87 93.3(2) . . ?
C90 C88 C87 113.1(3) . . ?
C76 C75 C74 121.4(3) . . ?
C76 C75 H75 119.3 . . ?
C74 C75 H75 119.3 . . ?
C75 C76 C77 120.4(3) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 H76 119.8 . . ?
C63 C64 C68 103.0(2) . . ?
C63 C64 C65 106.9(2) . . ?
C68 C64 C65 102.6(3) . . ?
C63 C64 H64 114.3 . . ?
C68 C64 H64 114.3 . . ?
C65 C64 H64 114.3 . . ?
C79 C78 C77 120.5(3) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C88 C84 C83 102.5(2) . . ?
C88 C84 C85 103.8(3) . . ?
C83 C84 C85 106.9(2) . . ?
C88 C84 H84 114.1 . . ?
C83 C84 H84 114.1 . . ?
C85 C84 H84 114.1 . . ?
C74 C79 C78 121.4(3) . . ?
C74 C79 H79 119.3 . . ?
C78 C79 H79 119.3 . . ?
C66 C65 C64 103.4(3) . . ?
C66 C65 H65A 111.1 . . ?
C64 C65 H65A 111.1 . . ?
C66 C65 H65B 111.1 . . ?
C64 C65 H65B 111.1 . . ?
H65A C65 H65B 109.1 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C87 C91 H91A 109.5 . . ?
C87 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C87 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C85 C86 C87 104.3(2) . . ?
C85 C86 H86A 110.9 . . ?
C87 C86 H86A 110.9 . . ?
C85 C86 H86B 110.9 . . ?
C87 C86 H86B 110.9 . . ?
H86A C86 H86B 108.9 . . ?
C86 C85 C84 102.4(2) . . ?
C86 C85 H85A 111.3 . . ?
C84 C85 H85A 111.3 . . ?
C86 C85 H85B 111.3 . . ?
C84 C85 H85B 111.3 . . ?
H85A C85 H85B 109.2 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C21 O21 H21 114.0 . . ?
O21 C21 C20 107.2(2) . . ?
O21 C21 C22 107.72(19) . . ?
C20 C21 C22 114.3(2) . . ?
O21 C21 C26 112.8(2) . . ?
C20 C21 C26 112.2(2) . . ?
C22 C21 C26 102.7(2) . . ?
C2 O2 H2 121.4 . . ?
C23 C22 C21 103.7(2) . . ?
C23 C22 H22A 111.0 . . ?
C21 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
C21 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
C19 C20 C21 177.5(3) . . ?
C10 C1 C6 113.9(2) . . ?
C10 C1 C2 113.6(2) . . ?
C6 C1 C2 106.0(2) . . ?
C10 C1 C7 117.8(2) . . ?
C6 C1 C7 101.3(2) . . ?
C2 C1 C7 102.6(2) . . ?
C29 C27 C23 113.7(2) . . ?
C29 C27 C28 105.8(2) . . ?
C23 C27 C28 114.3(2) . . ?
C29 C27 C26 116.7(2) . . ?
C23 C27 C26 93.2(2) . . ?
C28 C27 C26 113.2(2) . . ?
C8 C7 C4 115.0(3) . . ?
C8 C7 C9 106.3(3) . . ?
C4 C7 C9 113.0(3) . . ?
C8 C7 C1 116.4(2) . . ?
C4 C7 C1 93.0(2) . . ?
C9 C7 C1 113.1(3) . . ?
C15 C16 C17 118.1(3) . . ?
C15 C16 C19 122.2(3) . . ?
C17 C16 C19 119.6(3) . . ?
C30 C26 C25 113.7(2) . . ?
C30 C26 C27 118.3(2) . . ?
C25 C26 C27 100.7(2) . . ?
C30 C26 C21 114.5(2) . . ?
C25 C26 C21 105.3(2) . . ?
C27 C26 C21 102.41(19) . . ?
O2 C2 C11 106.9(2) . . ?
O2 C2 C1 112.3(2) . . ?
C11 C2 C1 114.5(2) . . ?
O2 C2 C3 109.0(2) . . ?
C11 C2 C3 111.5(2) . . ?
C1 C2 C3 102.6(2) . . ?
C24 C23 C22 106.9(2) . . ?
C24 C23 C27 103.1(2) . . ?
C22 C23 C27 103.5(2) . . ?
C24 C23 H23 114.1 . . ?
C22 C23 H23 114.1 . . ?
C27 C23 H23 114.1 . . ?
C20 C19 C16 178.1(3) . . ?
C1 C6 C5 104.1(2) . . ?
C1 C6 H6A 110.9 . . ?
C5 C6 H6A 110.9 . . ?
C1 C6 H6B 110.9 . . ?
C5 C6 H6B 110.9 . . ?
H6A C6 H6B 108.9 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C2 176.2(3) . . ?
C14 C13 C18 118.0(3) . . ?
C14 C13 C12 121.5(3) . . ?
C18 C13 C12 120.5(3) . . ?
C4 C3 C2 102.9(2) . . ?
C4 C3 H3A 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C4 C3 H3B 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C24 C25 C26 104.3(2) . . ?
C24 C25 H25A 110.9 . . ?
C26 C25 H25A 110.9 . . ?
C24 C25 H25B 110.9 . . ?
C26 C25 H25B 110.9 . . ?
H25A C25 H25B 108.9 . . ?
C5 C4 C3 107.1(3) . . ?
C5 C4 C7 103.7(2) . . ?
C3 C4 C7 102.5(2) . . ?
C5 C4 H4 114.1 . . ?
C3 C4 H4 114.1 . . ?
C7 C4 H4 114.1 . . ?
C11 C12 C13 176.9(3) . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C17 C18 C13 120.7(3) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C4 C5 C6 102.5(2) . . ?
C4 C5 H5A 111.3 . . ?
C6 C5 H5A 111.3 . . ?
C4 C5 H5B 111.3 . . ?
C6 C5 H5B 111.3 . . ?
H5A C5 H5B 109.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C14 C15 C16 121.5(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C23 C24 C25 102.2(2) . . ?
C23 C24 H24A 111.3 . . ?
C25 C24 H24A 111.3 . . ?
C23 C24 H24B 111.3 . . ?
C25 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
O92 C92 C95 107.5(5) . . ?
O92 C92 C93 106.0(5) . . ?
C95 C92 C93 111.3(6) . . ?
O92 C92 H92B 110.6 . . ?
C95 C92 H92B 110.6 . . ?
C93 C92 H92B 110.6 . . ?
C94 C93 C92 119.4(9) . . ?
C94 C93 H93A 107.5 . . ?
C92 C93 H93A 107.5 . . ?
C94 C93 H93B 107.5 . . ?
C92 C93 H93B 107.5 . . ?
H93A C93 H93B 107.0 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C97 C96 126.9(8) . . ?
C98 C97 H97A 105.6 . . ?
C96 C97 H97A 105.6 . . ?
C98 C97 H97B 105.6 . . ?
C96 C97 H97B 105.6 . . ?
H97A C97 H97B 106.1 . . ?
C99 C96 O96 125.9(10) . . ?
C99 C96 C97 102.9(9) . . ?
O96 C96 C97 108.1(6) . . ?
C99 C96 H96 106.1 . . ?
O96 C96 H96 106.1 . . ?
C97 C96 H96 106.1 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C109 C108 C106 111.6(7) . . ?
C109 C108 H10D 109.3 . . ?
C106 C108 H10D 109.3 . . ?
C109 C108 H10E 109.3 . . ?
C106 C108 H10E 109.3 . . ?
H10D C108 H10E 108.0 . . ?
C106 C107 H10F 109.5 . . ?
C106 C107 H10G 109.5 . . ?
H10F C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
H10F C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
O105 C106 C107 110.7(6) . . ?
O105 C106 C108 111.4(6) . . ?
C107 C106 C108 126.8(7) . . ?
O105 C106 H106 101.2 . . ?
C107 C106 H106 101.2 . . ?
C108 C106 H106 101.2 . . ?
C108 C109 H10L 109.5 . . ?
C108 C109 H10M 109.5 . . ?
H10L C109 H10M 109.5 . . ?
C108 C109 H10N 109.5 . . ?
H10L C109 H10N 109.5 . . ?
H10M C109 H10N 109.5 . . ?
C103 C102 C101 97.0(8) . . ?
C103 C102 H10O 112.4 . . ?
C101 C102 H10O 112.4 . . ?
C103 C102 H10P 112.4 . . ?
C101 C102 H10P 112.4 . . ?
H10O C102 H10P 109.9 . . ?
O100 C101 C104 110.7(7) . . ?
O100 C101 C102 114.6(7) . . ?
C104 C101 C102 116.9(8) . . ?
O100 C101 H101 104.3 . . ?
C104 C101 H101 104.3 . . ?
C102 C101 H101 104.3 . . ?

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
O2 H2 O82 0.83 2.03 2.823(3) 160.3 1_445
O21 H21 O92 0.87 1.98 2.829(5) 168.3 .
O32 H32 O51 0.83 2.03 2.797(3) 154.8 1_545
O51 H51 O21 0.91 2.03 2.874(3) 153.3 1_565
O62 H62 O100 0.86 1.95 2.721(7) 148.3 .
O82 H82 O62 0.86 1.92 2.743(3) 158.7 1_565
O92 H92 O32 0.84 2.00 2.825(6) 167.2 .
O100 H100 O2 0.84 1.89 2.602(7) 141.5 1_655

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.045
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3H.2(R-2-BuOH)
_database_code_depnum_ccdc_archive 'CCDC 1054470'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.
2015-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(C30 H38 O2), 2(C4 H10 O)'
_chemical_formula_sum            'C98 H134 O8'
_chemical_formula_weight         1440.05
_chemical_absolute_configuration rm


#the host compound was synthesised from the natural D-(+)-camphor
#absolute configuration was also established by the structure determination
#of the host containing a chiral reference molecule of known
#absolute configuration (either R or S 2-butanol)

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   p212121

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

_cell_length_a                   11.7623(6)
_cell_length_b                   12.0280(6)
_cell_length_c                   61.710(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8730.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12479
_cell_measurement_theta_min      1.32
_cell_measurement_theta_max      27.78

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3144
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52359
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -80
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         27.78
_reflns_number_total             18870
_reflns_number_gt                12479
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       APEX2(Bruker,2003)
_computing_cell_refinement       SAINT(Bruker,2001)
_computing_data_reduction        APEX2(Bruker,2003)
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XSEED
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1006P)²+1.3483P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(11)
_refine_ls_number_reflns         18870
_refine_ls_number_parameters     935
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.1888
_refine_ls_wR_factor_gt          0.1643
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9152(3) 0.7906(2) 0.11349(5) 0.0326(7) Uani 1 1 d . . .
O2 O 0.79708(18) 0.86877(16) 0.08449(3) 0.0312(5) Uani 1 1 d . . .
H2 H 0.7234 0.8778 0.0789 0.067(13) Uiso 1 1 calc R . .
C2 C 0.7920(3) 0.8025(2) 0.10391(4) 0.0293(7) Uani 1 1 d . . .
C3 C 0.7267(3) 0.8627(3) 0.12236(5) 0.0375(7) Uani 1 1 d . . .
H3A H 0.7005 0.9372 0.1177 0.045 Uiso 1 1 calc R . .
H3B H 0.6603 0.8187 0.1272 0.045 Uiso 1 1 calc R . .
C4 C 0.8171(3) 0.8719(3) 0.14053(5) 0.0505(10) Uani 1 1 d . . .
H4 H 0.7985 0.9275 0.1520 0.061 Uiso 1 1 calc R . .
C5 C 0.8375(4) 0.7527(4) 0.14909(6) 0.0664(13) Uani 1 1 d . . .
H5A H 0.8803 0.7538 0.1629 0.080 Uiso 1 1 calc R . .
H5B H 0.7647 0.7129 0.1513 0.080 Uiso 1 1 calc R . .
C6 C 0.9078(4) 0.6985(3) 0.13088(6) 0.0548(10) Uani 1 1 d . . .
H6A H 0.8692 0.6316 0.1251 0.066 Uiso 1 1 calc R . .
H6B H 0.9844 0.6774 0.1361 0.066 Uiso 1 1 calc R . .
C7 C 0.9263(3) 0.8974(3) 0.12786(5) 0.0422(8) Uani 1 1 d . . .
C8 C 1.0345(4) 0.8972(4) 0.14204(7) 0.0617(11) Uani 1 1 d . . .
H8A H 1.1019 0.8971 0.1327 0.093 Uiso 1 1 calc R . .
H8B H 1.0351 0.8306 0.1512 0.093 Uiso 1 1 calc R . .
H8C H 1.0353 0.9636 0.1512 0.093 Uiso 1 1 calc R . .
C9 C 0.9250(4) 1.0081(3) 0.11588(7) 0.0523(10) Uani 1 1 d . . .
H9A H 0.8591 1.0108 0.1062 0.079 Uiso 1 1 calc R . .
H9B H 0.9949 1.0156 0.1074 0.079 Uiso 1 1 calc R . .
H9C H 0.9203 1.0690 0.1264 0.079 Uiso 1 1 calc R . .
C10 C 1.0054(3) 0.7688(3) 0.09673(6) 0.0448(8) Uani 1 1 d . . .
H10A H 1.0793 0.7602 0.1039 0.067 Uiso 1 1 calc R . .
H10B H 1.0088 0.8314 0.0866 0.067 Uiso 1 1 calc R . .
H10C H 0.9870 0.7005 0.0888 0.067 Uiso 1 1 calc R . .
C11 C 0.7430(3) 0.6938(2) 0.09815(5) 0.0314(7) Uani 1 1 d . . .
C12 C 0.7054(3) 0.6037(3) 0.09387(5) 0.0334(7) Uani 1 1 d . . .
C13 C 0.6666(3) 0.4928(2) 0.08934(5) 0.0328(7) Uani 1 1 d . . .
C14 C 0.6939(3) 0.4063(3) 0.10340(5) 0.0445(9) Uani 1 1 d . . .
H14 H 0.7373 0.4216 0.1160 0.053 Uiso 1 1 calc R . .
C15 C 0.6593(3) 0.2991(3) 0.09931(5) 0.0434(8) Uani 1 1 d . . .
H15 H 0.6785 0.2414 0.1092 0.052 Uiso 1 1 calc R . .
C16 C 0.5970(3) 0.2747(2) 0.08104(5) 0.0322(7) Uani 1 1 d . . .
C17 C 0.5678(3) 0.3610(3) 0.06688(6) 0.0405(8) Uani 1 1 d . . .
H17 H 0.5239 0.3458 0.0543 0.049 Uiso 1 1 calc R . .
C18 C 0.6028(3) 0.4685(2) 0.07118(5) 0.0387(8) Uani 1 1 d . . .
H18 H 0.5826 0.5265 0.0615 0.046 Uiso 1 1 calc R . .
C19 C 0.5612(3) 0.1624(3) 0.07636(5) 0.0349(7) Uani 1 1 d . . .
C20 C 0.5313(3) 0.0689(2) 0.07267(5) 0.0314(7) Uani 1 1 d . . .
O21 O 0.60358(17) -0.09888(16) 0.05908(3) 0.0302(5) Uani 1 1 d . . .
H21 H 0.6314 -0.0552 0.0485 0.036(9) Uiso 1 1 calc R . .
C21 C 0.5034(3) -0.0474(2) 0.06838(5) 0.0281(6) Uani 1 1 d . . .
C22 C 0.4712(3) -0.1131(3) 0.08928(5) 0.0330(7) Uani 1 1 d . . .
H22A H 0.5220 -0.1779 0.0913 0.040 Uiso 1 1 calc R . .
H22B H 0.4762 -0.0648 0.1022 0.040 Uiso 1 1 calc R . .
C23 C 0.3490(3) -0.1503(3) 0.08532(5) 0.0354(7) Uani 1 1 d . . .
H23 H 0.3226 -0.2115 0.0951 0.042 Uiso 1 1 calc R . .
C24 C 0.2739(3) -0.0452(3) 0.08587(5) 0.0398(8) Uani 1 1 d . . .
H24A H 0.2941 0.0032 0.0983 0.048 Uiso 1 1 calc R . .
H24B H 0.1923 -0.0647 0.0868 0.048 Uiso 1 1 calc R . .
C25 C 0.3020(3) 0.0118(2) 0.06407(5) 0.0342(7) Uani 1 1 d . . .
H25A H 0.3310 0.0881 0.0664 0.041 Uiso 1 1 calc R . .
H25B H 0.2341 0.0150 0.0546 0.041 Uiso 1 1 calc R . .
C26 C 0.3948(3) -0.0637(2) 0.05415(5) 0.0275(6) Uani 1 1 d . . .
C27 C 0.3508(3) -0.1809(2) 0.06105(5) 0.0316(7) Uani 1 1 d . . .
C28 C 0.2331(3) -0.2100(3) 0.05201(6) 0.0426(8) Uani 1 1 d . . .
H28A H 0.2377 -0.2175 0.0362 0.064 Uiso 1 1 calc R . .
H28B H 0.1793 -0.1508 0.0557 0.064 Uiso 1 1 calc R . .
H28C H 0.2072 -0.2803 0.0583 0.064 Uiso 1 1 calc R . .
C29 C 0.4283(3) -0.2791(3) 0.05551(6) 0.0439(8) Uani 1 1 d . . .
H29A H 0.3954 -0.3478 0.0613 0.066 Uiso 1 1 calc R . .
H29B H 0.5035 -0.2671 0.0619 0.066 Uiso 1 1 calc R . .
H29C H 0.4356 -0.2854 0.0397 0.066 Uiso 1 1 calc R . .
C30 C 0.4132(3) -0.0439(3) 0.03007(5) 0.0385(8) Uani 1 1 d . . .
H30A H 0.3435 -0.0623 0.0221 0.058 Uiso 1 1 calc R . .
H30B H 0.4756 -0.0910 0.0249 0.058 Uiso 1 1 calc R . .
H30C H 0.4325 0.0344 0.0276 0.058 Uiso 1 1 calc R . .
C31 C 0.3781(3) 1.2478(2) 0.24840(5) 0.0317(7) Uani 1 1 d . . .
O32 O 0.2624(2) 1.28667(17) 0.21535(3) 0.0367(5) Uani 1 1 d . . .
H32 H 0.3044 1.2424 0.2057 0.106(19) Uiso 1 1 calc R . .
C32 C 0.2611(3) 1.2348(2) 0.23640(5) 0.0317(7) Uani 1 1 d . . .
C33 C 0.1769(3) 1.3000(3) 0.25130(5) 0.0375(7) Uani 1 1 d . . .
H33A H 0.1449 1.3654 0.2437 0.045 Uiso 1 1 calc R . .
H33B H 0.1139 1.2517 0.2562 0.045 Uiso 1 1 calc R . .
C34 C 0.2515(3) 1.3356(3) 0.27023(5) 0.0431(8) Uani 1 1 d . . .
H34 H 0.2186 1.3966 0.2793 0.052 Uiso 1 1 calc R . .
C35 C 0.2826(4) 1.2291(3) 0.28313(6) 0.0522(10) Uani 1 1 d . . .
H35A H 0.3159 1.2479 0.2974 0.063 Uiso 1 1 calc R . .
H35B H 0.2150 1.1814 0.2854 0.063 Uiso 1 1 calc R . .
C36 C 0.3705(4) 1.1714(3) 0.26845(6) 0.0475(9) Uani 1 1 d . . .
H36A H 0.3447 1.0959 0.2643 0.057 Uiso 1 1 calc R . .
H36B H 0.4451 1.1656 0.2758 0.057 Uiso 1 1 calc R . .
C37 C 0.3652(3) 1.3654(3) 0.25918(5) 0.0389(8) Uani 1 1 d . . .
C38 C 0.4615(4) 1.3931(3) 0.27529(7) 0.0559(10) Uani 1 1 d . . .
H38A H 0.5293 1.4162 0.2673 0.084 Uiso 1 1 calc R . .
H38B H 0.4792 1.3270 0.2840 0.084 Uiso 1 1 calc R . .
H38C H 0.4370 1.4534 0.2849 0.084 Uiso 1 1 calc R . .
C39 C 0.3589(4) 1.4644(3) 0.24355(6) 0.0492(9) Uani 1 1 d . . .
H39A H 0.2978 1.4520 0.2330 0.074 Uiso 1 1 calc R . .
H39B H 0.4315 1.4719 0.2359 0.074 Uiso 1 1 calc R . .
H39C H 0.3435 1.5325 0.2518 0.074 Uiso 1 1 calc R . .
C40 C 0.4801(3) 1.2286(3) 0.23402(6) 0.0463(9) Uani 1 1 d . . .
H40A H 0.5496 1.2310 0.2428 0.069 Uiso 1 1 calc R . .
H40B H 0.4833 1.2866 0.2229 0.069 Uiso 1 1 calc R . .
H40C H 0.4737 1.1556 0.2271 0.069 Uiso 1 1 calc R . .
C41 C 0.2259(3) 1.1183(3) 0.23299(5) 0.0357(7) Uani 1 1 d . . .
C42 C 0.1927(3) 1.0261(3) 0.22935(5) 0.0384(8) Uani 1 1 d . . .
C43 C 0.1538(3) 0.9150(3) 0.22426(5) 0.0365(8) Uani 1 1 d . . .
C44 C 0.0639(4) 0.9006(3) 0.21030(6) 0.0514(10) Uani 1 1 d . . .
H44 H 0.0278 0.9638 0.2041 0.062 Uiso 1 1 calc R . .
C45 C 0.0253(4) 0.7951(3) 0.20513(6) 0.0505(10) Uani 1 1 d . . .
H45 H -0.0371 0.7869 0.1955 0.061 Uiso 1 1 calc R . .
C46 C 0.0762(3) 0.7016(3) 0.21377(5) 0.0377(8) Uani 1 1 d . . .
C47 C 0.1674(3) 0.7164(3) 0.22797(6) 0.0488(9) Uani 1 1 d . . .
H47 H 0.2033 0.6532 0.2342 0.059 Uiso 1 1 calc R . .
C48 C 0.2059(3) 0.8215(3) 0.23309(6) 0.0466(9) Uani 1 1 d . . .
H48 H 0.2683 0.8301 0.2427 0.056 Uiso 1 1 calc R . .
C49 C 0.0387(3) 0.5922(3) 0.20810(5) 0.0401(8) Uani 1 1 d . . .
C50 C 0.0097(3) 0.4999(3) 0.20255(5) 0.0383(8) Uani 1 1 d . . .
O51 O 0.08740(19) 0.33706(17) 0.18787(3) 0.0366(5) Uani 1 1 d . . .
H51 H 0.1333 0.3159 0.1996 0.084(15) Uiso 1 1 calc R . .
C51 C -0.0169(3) 0.3852(3) 0.19585(5) 0.0322(7) Uani 1 1 d . . .
C52 C -0.0699(3) 0.3159(3) 0.21469(5) 0.0393(8) Uani 1 1 d . . .
H52A H -0.0235 0.2492 0.2179 0.047 Uiso 1 1 calc R . .
H52B H -0.0769 0.3611 0.2280 0.047 Uiso 1 1 calc R . .
C53 C -0.1876(3) 0.2834(3) 0.20582(6) 0.0452(8) Uani 1 1 d . . .
H53 H -0.2244 0.2204 0.2137 0.054 Uiso 1 1 calc R . .
C54 C -0.2593(4) 0.3898(3) 0.20504(7) 0.0613(11) Uani 1 1 d . . .
H54A H -0.2507 0.4338 0.2185 0.074 Uiso 1 1 calc R . .
H54B H -0.3408 0.3727 0.2028 0.074 Uiso 1 1 calc R . .
C55 C -0.2087(3) 0.4518(3) 0.18536(7) 0.0491(9) Uani 1 1 d . . .
H55A H -0.1808 0.5263 0.1896 0.059 Uiso 1 1 calc R . .
H55B H -0.2660 0.4602 0.1737 0.059 Uiso 1 1 calc R . .
C56 C -0.1094(3) 0.3768(2) 0.17787(5) 0.0360(7) Uani 1 1 d . . .
C57 C -0.1615(3) 0.2588(3) 0.18193(6) 0.0431(8) Uani 1 1 d . . .
C58 C -0.2694(4) 0.2361(4) 0.16850(9) 0.0773(14) Uani 1 1 d . . .
H58A H -0.2499 0.2342 0.1531 0.116 Uiso 1 1 calc R . .
H58B H -0.3251 0.2953 0.1711 0.116 Uiso 1 1 calc R . .
H58C H -0.3020 0.1644 0.1728 0.116 Uiso 1 1 calc R . .
C59 C -0.0824(4) 0.1616(3) 0.17809(7) 0.0577(11) Uani 1 1 d . . .
H59A H -0.0617 0.1585 0.1627 0.087 Uiso 1 1 calc R . .
H59B H -0.1206 0.0924 0.1822 0.087 Uiso 1 1 calc R . .
H59C H -0.0135 0.1710 0.1868 0.087 Uiso 1 1 calc R . .
C60 C -0.0661(4) 0.4032(4) 0.15545(6) 0.0537(10) Uani 1 1 d . . .
H60A H -0.0352 0.4788 0.1552 0.081 Uiso 1 1 calc R . .
H60B H -0.1287 0.3976 0.1450 0.081 Uiso 1 1 calc R . .
H60C H -0.0063 0.3502 0.1515 0.081 Uiso 1 1 calc R . .
C61 C 0.3156(3) 0.5855(2) 0.15187(4) 0.0309(7) Uani 1 1 d . . .
O62 O 0.2871(2) 0.39282(18) 0.16546(3) 0.0403(5) Uani 1 1 d . . .
H62 H 0.2108 0.4022 0.1690 0.081(15) Uiso 1 1 calc R . .
C62 C 0.3140(3) 0.4586(3) 0.14663(5) 0.0334(7) Uani 1 1 d . . .
C63 C 0.3250(3) 0.6451(3) 0.12984(5) 0.0416(8) Uani 1 1 d . . .
H63A H 0.2681 0.6160 0.1195 0.050 Uiso 1 1 calc R . .
H63B H 0.3135 0.7262 0.1315 0.050 Uiso 1 1 calc R . .
C64 C 0.4465(3) 0.6195(3) 0.12211(6) 0.0453(8) Uani 1 1 d . . .
H64A H 0.4905 0.6887 0.1198 0.054 Uiso 1 1 calc R . .
H64B H 0.4458 0.5760 0.1085 0.054 Uiso 1 1 calc R . .
C65 C 0.4961(3) 0.5508(3) 0.14096(5) 0.0383(8) Uani 1 1 d . . .
H65 H 0.5810 0.5498 0.1416 0.046 Uiso 1 1 calc R . .
C66 C 0.4412(3) 0.4361(3) 0.13978(5) 0.0378(8) Uani 1 1 d . . .
H66A H 0.4785 0.3837 0.1499 0.045 Uiso 1 1 calc R . .
H66B H 0.4455 0.4055 0.1249 0.045 Uiso 1 1 calc R . .
C67 C 0.4387(3) 0.6028(3) 0.16098(5) 0.0358(7) Uani 1 1 d . . .
C68 C 0.4645(3) 0.5441(3) 0.18243(5) 0.0469(9) Uani 1 1 d . . .
H68A H 0.4534 0.4639 0.1807 0.070 Uiso 1 1 calc R . .
H68B H 0.4132 0.5721 0.1937 0.070 Uiso 1 1 calc R . .
H68C H 0.5434 0.5589 0.1866 0.070 Uiso 1 1 calc R . .
C69 C 0.4702(4) 0.7263(3) 0.16444(7) 0.0526(10) Uani 1 1 d . . .
H69A H 0.4276 0.7558 0.1768 0.079 Uiso 1 1 calc R . .
H69B H 0.4510 0.7689 0.1514 0.079 Uiso 1 1 calc R . .
H69C H 0.5519 0.7326 0.1673 0.079 Uiso 1 1 calc R . .
C70 C 0.2173(3) 0.6226(3) 0.16568(5) 0.0422(8) Uani 1 1 d . . .
H70A H 0.2221 0.7030 0.1681 0.063 Uiso 1 1 calc R . .
H70B H 0.2199 0.5839 0.1797 0.063 Uiso 1 1 calc R . .
H70C H 0.1457 0.6050 0.1583 0.063 Uiso 1 1 calc R . .
C71 C 0.2336(3) 0.4268(3) 0.12935(5) 0.0363(7) Uani 1 1 d . . .
C72 C 0.1712(3) 0.3929(3) 0.11565(5) 0.0391(8) Uani 1 1 d . . .
C73 C 0.0973(3) 0.3485(3) 0.09909(5) 0.0342(7) Uani 1 1 d . . .
C74 C 0.1147(3) 0.2408(3) 0.09156(5) 0.0439(9) Uani 1 1 d . . .
H74 H 0.1747 0.1972 0.0974 0.053 Uiso 1 1 calc R . .
C75 C 0.0456(3) 0.1965(3) 0.07562(6) 0.0447(9) Uani 1 1 d . . .
H75 H 0.0580 0.1225 0.0708 0.054 Uiso 1 1 calc R . .
C76 C -0.0418(3) 0.2589(3) 0.06663(5) 0.0357(7) Uani 1 1 d . . .
C77 C -0.0573(3) 0.3665(3) 0.07401(6) 0.0516(10) Uani 1 1 d . . .
H92 H -0.1154 0.4110 0.0678 0.062 Uiso 1 1 calc R . .
C78 C 0.0090(3) 0.4102(3) 0.09007(6) 0.0515(10) Uani 1 1 d . . .
H78 H -0.0054 0.4834 0.0951 0.062 Uiso 1 1 calc R . .
C79 C -0.1130(3) 0.2127(3) 0.04999(5) 0.0384(8) Uani 1 1 d . . .
C80 C -0.1696(3) 0.1717(3) 0.03596(5) 0.0341(7) Uani 1 1 d . . .
O81 O -0.2622(2) 0.00571(17) 0.02582(3) 0.0354(5) Uani 1 1 d . . .
H81 H -0.1961 -0.0263 0.0317 0.15(3) Uiso 1 1 calc R . .
C81 C -0.2379(3) 0.1179(2) 0.01883(5) 0.0291(6) Uani 1 1 d . . .
C82 C -0.3517(3) 0.1754(3) 0.01390(5) 0.0337(7) Uani 1 1 d . . .
H82A H -0.4163 0.1250 0.0169 0.040 Uiso 1 1 calc R . .
H82B H -0.3605 0.2436 0.0227 0.040 Uiso 1 1 calc R . .
C83 C -0.3460(3) 0.2041(3) -0.01029(5) 0.0361(7) Uani 1 1 d . . .
H83 H -0.4216 0.2169 -0.0173 0.043 Uiso 1 1 calc R . .
C84 C -0.2623(3) 0.3017(3) -0.01239(6) 0.0443(8) Uani 1 1 d . . .
H84A H -0.2643 0.3341 -0.0271 0.053 Uiso 1 1 calc R . .
H84B H -0.2792 0.3607 -0.0017 0.053 Uiso 1 1 calc R . .
C85 C -0.1473(3) 0.2463(3) -0.00776(6) 0.0388(8) Uani 1 1 d . . .
H85A H -0.1111 0.2793 0.0052 0.047 Uiso 1 1 calc R . .
H85B H -0.0953 0.2547 -0.0203 0.047 Uiso 1 1 calc R . .
C86 C -0.1763(3) 0.1216(3) -0.00385(5) 0.0307(7) Uani 1 1 d . . .
C87 C -0.2776(3) 0.1068(3) -0.01993(5) 0.0349(7) Uani 1 1 d . . .
C88 C -0.3401(4) -0.0045(3) -0.01895(6) 0.0502(9) Uani 1 1 d . . .
H88A H -0.3774 -0.0122 -0.0048 0.075 Uiso 1 1 calc R . .
H88B H -0.2856 -0.0653 -0.0209 0.075 Uiso 1 1 calc R . .
H88C H -0.3975 -0.0074 -0.0305 0.075 Uiso 1 1 calc R . .
C89 C -0.2433(4) 0.1228(3) -0.04379(5) 0.0505(9) Uani 1 1 d . . .
H89A H -0.3118 0.1273 -0.0528 0.076 Uiso 1 1 calc R . .
H89B H -0.1969 0.0596 -0.0485 0.076 Uiso 1 1 calc R . .
H89C H -0.1994 0.1915 -0.0453 0.076 Uiso 1 1 calc R . .
C90 C -0.0765(3) 0.0447(3) -0.00561(6) 0.0466(9) Uani 1 1 d . . .
H90A H -0.0218 0.0617 0.0059 0.070 Uiso 1 1 calc R . .
H90B H -0.0401 0.0544 -0.0198 0.070 Uiso 1 1 calc R . .
H90C H -0.1024 -0.0323 -0.0041 0.070 Uiso 1 1 calc R . .
O91 O 0.8976(2) 0.8612(2) 0.04323(4) 0.0526(6) Uiso 1 1 d . . .
H91 H 0.8712 0.8598 0.0574 0.20(4) Uiso 1 1 calc R . .
C91 C 0.9159(4) 0.7500(4) 0.03585(8) 0.0691(12) Uiso 1 1 d . . .
H91B H 0.9602 0.7062 0.0467 0.083 Uiso 1 1 calc R . .
C92 C 0.9774(5) 0.7563(4) 0.01496(8) 0.0751(13) Uiso 1 1 d . . .
H92A H 0.9253 0.7816 0.0036 0.113 Uiso 1 1 calc R . .
H92B H 1.0070 0.6826 0.0112 0.113 Uiso 1 1 calc R . .
H92C H 1.0407 0.8089 0.0163 0.113 Uiso 1 1 calc R . .
C93 C 0.7933(8) 0.7039(7) 0.03360(14) 0.142(3) Uiso 1 1 d D . .
H93A H 0.7513 0.7179 0.0472 0.171 Uiso 1 1 calc R . .
H93B H 0.7538 0.7442 0.0218 0.171 Uiso 1 1 calc R . .
C94 C 0.7918(15) 0.5831(10) 0.0289(2) 0.287(8) Uiso 1 1 d D . .
H94B H 0.8415 0.5676 0.0165 0.430 Uiso 1 1 calc R . .
H94A H 0.7140 0.5599 0.0254 0.430 Uiso 1 1 calc R . .
H94C H 0.8188 0.5419 0.0416 0.430 Uiso 1 1 calc R . .
O95 O 0.3701(2) 0.1957(2) 0.17996(4) 0.0527(6) Uiso 1 1 d . . .
H95 H 0.3824 0.2552 0.1701 0.29(6) Uiso 1 1 calc R . .
C95 C 0.3105(4) 0.1044(4) 0.16875(7) 0.0629(11) Uiso 1 1 d . . .
H95A H 0.2273 0.1120 0.1718 0.075 Uiso 1 1 calc R . .
C96 C 0.3491(5) 0.0012(5) 0.17843(10) 0.0950(17) Uiso 1 1 d . . .
H96A H 0.4273 -0.0139 0.1738 0.143 Uiso 1 1 calc R . .
H96B H 0.2996 -0.0598 0.1737 0.143 Uiso 1 1 calc R . .
H96C H 0.3463 0.0076 0.1943 0.143 Uiso 1 1 calc R . .
C97 C 0.3273(5) 0.1133(5) 0.14504(9) 0.0896(16) Uiso 1 1 d . . .
H97A H 0.2930 0.1838 0.1399 0.108 Uiso 1 1 calc R . .
H97B H 0.2866 0.0515 0.1379 0.108 Uiso 1 1 calc R . .
C98 C 0.4529(6) 0.1104(6) 0.13812(11) 0.1049(19) Uiso 1 1 d . . .
H98A H 0.4928 0.1746 0.1443 0.157 Uiso 1 1 calc R . .
H98B H 0.4579 0.1129 0.1223 0.157 Uiso 1 1 calc R . .
H98C H 0.4882 0.0417 0.1434 0.157 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C10 1.506(5) . ?
C1 C6 1.545(4) . ?
C1 C7 1.566(5) . ?
C1 C2 1.571(4) . ?
O2 C2 1.441(3) . ?
O2 H2 0.9400 . ?
C2 C11 1.473(4) . ?
C2 C3 1.553(4) . ?
C3 C4 1.549(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C7 1.535(5) . ?
C4 C5 1.547(6) . ?
C4 H4 1.0000 . ?
C5 C6 1.540(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.523(5) . ?
C7 C8 1.545(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.199(4) . ?
C12 C13 1.438(4) . ?
C13 C18 1.380(5) . ?
C13 C14 1.392(5) . ?
C14 C15 1.376(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(5) . ?
C16 C19 1.444(4) . ?
C17 C18 1.382(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.200(4) . ?
C20 C21 1.461(4) . ?
O21 C21 1.450(4) . ?
O21 H21 0.9000 . ?
C21 C22 1.559(4) . ?
C21 C26 1.562(4) . ?
C22 C23 1.526(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.543(5) . ?
C23 C27 1.542(4) . ?
C23 H23 1.0000 . ?
C24 C25 1.545(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.547(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C30 1.520(4) . ?
C26 C27 1.561(4) . ?
C27 C29 1.530(4) . ?
C27 C28 1.533(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C40 1.511(5) . ?
C31 C36 1.544(4) . ?
C31 C32 1.570(4) . ?
C31 C37 1.571(4) . ?
O32 C32 1.441(3) . ?
O32 H32 0.9400 . ?
C32 C41 1.477(4) . ?
C32 C33 1.562(5) . ?
C33 C34 1.522(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C37 1.543(5) . ?
C34 C35 1.552(5) . ?
C34 H34 1.0000 . ?
C35 C36 1.540(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C39 1.534(5) . ?
C37 C38 1.543(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.197(4) . ?
C42 C43 1.447(4) . ?
C43 C44 1.374(5) . ?
C43 C48 1.392(5) . ?
C44 C45 1.385(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.396(5) . ?
C46 C49 1.431(4) . ?
C47 C48 1.380(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.210(5) . ?
C50 C51 1.475(4) . ?
O51 C51 1.443(4) . ?
O51 H51 0.9400 . ?
C51 C56 1.558(5) . ?
C51 C52 1.561(5) . ?
C52 C53 1.539(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.534(5) . ?
C53 C57 1.534(5) . ?
C53 H53 1.0000 . ?
C54 C55 1.544(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.546(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C60 1.508(5) . ?
C56 C57 1.566(5) . ?
C57 C59 1.513(5) . ?
C57 C58 1.540(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C70 1.505(5) . ?
C61 C63 1.541(4) . ?
C61 C62 1.561(4) . ?
C61 C67 1.567(5) . ?
O62 C62 1.440(4) . ?
O62 H62 0.9300 . ?
C62 C71 1.475(5) . ?
C62 C66 1.579(5) . ?
C63 C64 1.538(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.541(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.525(5) . ?
C65 C67 1.540(5) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.531(5) . ?
C67 C69 1.546(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.192(4) . ?
C72 C73 1.443(5) . ?
C73 C74 1.392(5) . ?
C73 C78 1.393(5) . ?
C74 C75 1.383(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.388(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.384(5) . ?
C76 C79 1.438(5) . ?
C77 C78 1.366(5) . ?
C77 H92 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.197(4) . ?
C80 C81 1.477(4) . ?
O81 C81 1.445(3) . ?
O81 H81 0.9400 . ?
C81 C82 1.537(4) . ?
C81 C86 1.577(4) . ?
C82 C83 1.534(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.538(5) . ?
C83 C87 1.540(5) . ?
C83 H83 1.0000 . ?
C84 C85 1.535(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.556(4) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C90 1.498(5) . ?
C86 C87 1.560(4) . ?
C87 C88 1.529(5) . ?
C87 C89 1.539(5) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
O91 C91 1.429(5) . ?
O91 H91 0.9300 . ?
C91 C92 1.480(7) . ?
C91 C93 1.550(10) . ?
C91 H91B 1.0000 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.483(9) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94B 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94C 0.9800 . ?
O95 C95 1.475(5) . ?
O95 H95 0.9500 . ?
C95 C96 1.450(7) . ?
C95 C97 1.481(7) . ?
C95 H95A 1.0000 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.538(8) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 C1 C6 113.0(3) . . ?
C10 C1 C7 118.2(3) . . ?
C6 C1 C7 101.5(3) . . ?
C10 C1 C2 114.0(3) . . ?
C6 C1 C2 106.0(3) . . ?
C7 C1 C2 102.5(3) . . ?
C2 O2 H2 109.5 . . ?
O2 C2 C11 107.9(2) . . ?
O2 C2 C3 111.9(2) . . ?
C11 C2 C3 113.4(3) . . ?
O2 C2 C1 109.0(2) . . ?
C11 C2 C1 111.8(2) . . ?
C3 C2 C1 102.9(2) . . ?
C4 C3 C2 103.0(3) . . ?
C4 C3 H3A 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C4 C3 H3B 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C7 C4 C5 103.3(3) . . ?
C7 C4 C3 102.7(3) . . ?
C5 C4 C3 106.7(3) . . ?
C7 C4 H4 114.3 . . ?
C5 C4 H4 114.3 . . ?
C3 C4 H4 114.3 . . ?
C6 C5 C4 103.1(3) . . ?
C6 C5 H5A 111.1 . . ?
C4 C5 H5A 111.1 . . ?
C6 C5 H5B 111.1 . . ?
C4 C5 H5B 111.1 . . ?
H5A C5 H5B 109.1 . . ?
C5 C6 C1 103.5(3) . . ?
C5 C6 H6A 111.1 . . ?
C1 C6 H6A 111.1 . . ?
C5 C6 H6B 111.1 . . ?
C1 C6 H6B 111.1 . . ?
H6A C6 H6B 109.0 . . ?
C9 C7 C4 114.4(3) . . ?
C9 C7 C8 106.5(3) . . ?
C4 C7 C8 113.6(3) . . ?
C9 C7 C1 116.2(3) . . ?
C4 C7 C1 93.1(3) . . ?
C8 C7 C1 112.8(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C2 178.0(3) . . ?
C11 C12 C13 176.4(4) . . ?
C18 C13 C14 118.2(3) . . ?
C18 C13 C12 121.8(3) . . ?
C14 C13 C12 119.9(3) . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 118.9(3) . . ?
C15 C16 C19 121.2(3) . . ?
C17 C16 C19 119.9(3) . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C13 C18 C17 121.1(3) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C16 179.4(4) . . ?
C19 C20 C21 175.9(4) . . ?
C21 O21 H21 109.5 . . ?
O21 C21 C20 107.3(2) . . ?
O21 C21 C22 107.9(2) . . ?
C20 C21 C22 113.0(2) . . ?
O21 C21 C26 112.8(2) . . ?
C20 C21 C26 114.0(2) . . ?
C22 C21 C26 101.7(2) . . ?
C23 C22 C21 104.2(2) . . ?
C23 C22 H22A 110.9 . . ?
C21 C22 H22A 110.9 . . ?
C23 C22 H22B 110.9 . . ?
C21 C22 H22B 110.9 . . ?
H22A C22 H22B 108.9 . . ?
C22 C23 C24 107.1(3) . . ?
C22 C23 C27 102.3(3) . . ?
C24 C23 C27 103.0(2) . . ?
C22 C23 H23 114.4 . . ?
C24 C23 H23 114.4 . . ?
C27 C23 H23 114.4 . . ?
C23 C24 C25 102.8(2) . . ?
C23 C24 H24A 111.2 . . ?
C25 C24 H24A 111.2 . . ?
C23 C24 H24B 111.2 . . ?
C25 C24 H24B 111.2 . . ?
H24A C24 H24B 109.1 . . ?
C24 C25 C26 103.6(2) . . ?
C24 C25 H25A 111.0 . . ?
C26 C25 H25A 111.0 . . ?
C24 C25 H25B 111.0 . . ?
C26 C25 H25B 111.0 . . ?
H25A C25 H25B 109.0 . . ?
C30 C26 C25 113.3(3) . . ?
C30 C26 C27 117.1(2) . . ?
C25 C26 C27 100.8(2) . . ?
C30 C26 C21 114.4(2) . . ?
C25 C26 C21 106.3(2) . . ?
C27 C26 C21 103.4(2) . . ?
C29 C27 C28 106.3(3) . . ?
C29 C27 C23 114.2(3) . . ?
C28 C27 C23 113.3(3) . . ?
C29 C27 C26 116.0(3) . . ?
C28 C27 C26 114.0(3) . . ?
C23 C27 C26 93.1(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C40 C31 C36 115.2(3) . . ?
C40 C31 C32 113.8(3) . . ?
C36 C31 C32 105.6(3) . . ?
C40 C31 C37 117.6(3) . . ?
C36 C31 C37 101.0(3) . . ?
C32 C31 C37 101.8(2) . . ?
C32 O32 H32 109.5 . . ?
O32 C32 C41 106.6(2) . . ?
O32 C32 C33 108.7(2) . . ?
C41 C32 C33 112.5(3) . . ?
O32 C32 C31 111.9(2) . . ?
C41 C32 C31 114.0(3) . . ?
C33 C32 C31 103.2(2) . . ?
C34 C33 C32 103.1(3) . . ?
C34 C33 H33A 111.1 . . ?
C32 C33 H33A 111.1 . . ?
C34 C33 H33B 111.1 . . ?
C32 C33 H33B 111.1 . . ?
H33A C33 H33B 109.1 . . ?
C33 C34 C37 103.1(3) . . ?
C33 C34 C35 107.3(3) . . ?
C37 C34 C35 102.4(3) . . ?
C33 C34 H34 114.3 . . ?
C37 C34 H34 114.3 . . ?
C35 C34 H34 114.3 . . ?
C36 C35 C34 103.2(3) . . ?
C36 C35 H35A 111.1 . . ?
C34 C35 H35A 111.1 . . ?
C36 C35 H35B 111.1 . . ?
C34 C35 H35B 111.1 . . ?
H35A C35 H35B 109.1 . . ?
C35 C36 C31 104.0(3) . . ?
C35 C36 H36A 111.0 . . ?
C31 C36 H36A 111.0 . . ?
C35 C36 H36B 111.0 . . ?
C31 C36 H36B 111.0 . . ?
H36A C36 H36B 109.0 . . ?
C39 C37 C38 105.9(3) . . ?
C39 C37 C34 114.6(3) . . ?
C38 C37 C34 113.7(3) . . ?
C39 C37 C31 115.9(3) . . ?
C38 C37 C31 113.3(3) . . ?
C34 C37 C31 93.5(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C40 H40A 109.5 . . ?
C31 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C31 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C32 176.1(4) . . ?
C41 C42 C43 178.2(4) . . ?
C44 C43 C48 118.8(3) . . ?
C44 C43 C42 119.7(3) . . ?
C48 C43 C42 121.5(3) . . ?
C43 C44 C45 120.8(3) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C46 C45 C44 121.0(3) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 118.2(3) . . ?
C45 C46 C49 121.4(3) . . ?
C47 C46 C49 120.4(3) . . ?
C48 C47 C46 120.8(3) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C43 120.4(3) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
C50 C49 C46 177.4(4) . . ?
C49 C50 C51 175.9(4) . . ?
C51 O51 H51 109.5 . . ?
O51 C51 C50 106.9(3) . . ?
O51 C51 C56 109.0(2) . . ?
C50 C51 C56 114.1(3) . . ?
O51 C51 C52 112.3(3) . . ?
C50 C51 C52 112.1(3) . . ?
C56 C51 C52 102.5(3) . . ?
C53 C52 C51 103.3(3) . . ?
C53 C52 H52A 111.1 . . ?
C51 C52 H52A 111.1 . . ?
C53 C52 H52B 111.1 . . ?
C51 C52 H52B 111.1 . . ?
H52A C52 H52B 109.1 . . ?
C54 C53 C57 103.9(3) . . ?
C54 C53 C52 107.1(3) . . ?
C57 C53 C52 102.2(3) . . ?
C54 C53 H53 114.2 . . ?
C57 C53 H53 114.2 . . ?
C52 C53 H53 114.2 . . ?
C53 C54 C55 102.4(3) . . ?
C53 C54 H54A 111.3 . . ?
C55 C54 H54A 111.3 . . ?
C53 C54 H54B 111.3 . . ?
C55 C54 H54B 111.3 . . ?
H54A C54 H54B 109.2 . . ?
C54 C55 C56 104.2(3) . . ?
C54 C55 H55A 110.9 . . ?
C56 C55 H55A 110.9 . . ?
C54 C55 H55B 110.9 . . ?
C56 C55 H55B 110.9 . . ?
H55A C55 H55B 108.9 . . ?
C60 C56 C55 114.0(3) . . ?
C60 C56 C51 113.8(3) . . ?
C55 C56 C51 106.1(3) . . ?
C60 C56 C57 118.0(3) . . ?
C55 C56 C57 100.7(3) . . ?
C51 C56 C57 102.6(2) . . ?
C59 C57 C53 115.0(3) . . ?
C59 C57 C58 106.6(3) . . ?
C53 C57 C58 112.7(3) . . ?
C59 C57 C56 115.8(3) . . ?
C53 C57 C56 93.3(2) . . ?
C58 C57 C56 113.4(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C70 C61 C63 114.6(3) . . ?
C70 C61 C62 113.4(3) . . ?
C63 C61 C62 105.9(2) . . ?
C70 C61 C67 117.9(3) . . ?
C63 C61 C67 100.9(3) . . ?
C62 C61 C67 102.5(2) . . ?
C62 O62 H62 109.5 . . ?
O62 C62 C71 107.5(3) . . ?
O62 C62 C61 111.9(2) . . ?
C71 C62 C61 114.3(3) . . ?
O62 C62 C66 109.2(3) . . ?
C71 C62 C66 111.7(3) . . ?
C61 C62 C66 102.2(2) . . ?
C64 C63 C61 104.3(3) . . ?
C64 C63 H63A 110.9 . . ?
C61 C63 H63A 110.9 . . ?
C64 C63 H63B 110.9 . . ?
C61 C63 H63B 110.9 . . ?
H63A C63 H63B 108.9 . . ?
C63 C64 C65 103.0(3) . . ?
C63 C64 H64A 111.2 . . ?
C65 C64 H64A 111.2 . . ?
C63 C64 H64B 111.2 . . ?
C65 C64 H64B 111.2 . . ?
H64A C64 H64B 109.1 . . ?
C66 C65 C67 102.7(3) . . ?
C66 C65 C64 106.8(3) . . ?
C67 C65 C64 102.8(3) . . ?
C66 C65 H65 114.4 . . ?
C67 C65 H65 114.4 . . ?
C64 C65 H65 114.4 . . ?
C65 C66 C62 103.5(3) . . ?
C65 C66 H66A 111.1 . . ?
C62 C66 H66A 111.1 . . ?
C65 C66 H66B 111.1 . . ?
C62 C66 H66B 111.1 . . ?
H66A C66 H66B 109.0 . . ?
C68 C67 C65 114.8(3) . . ?
C68 C67 C69 106.0(3) . . ?
C65 C67 C69 113.3(3) . . ?
C68 C67 C61 115.6(3) . . ?
C65 C67 C61 93.6(2) . . ?
C69 C67 C61 113.5(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C61 C70 H70A 109.5 . . ?
C61 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C61 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C62 175.0(4) . . ?
C71 C72 C73 178.2(4) . . ?
C74 C73 C78 118.1(3) . . ?
C74 C73 C72 119.5(3) . . ?
C78 C73 C72 122.4(3) . . ?
C75 C74 C73 120.6(3) . . ?
C75 C74 H74 119.7 . . ?
C73 C74 H74 119.7 . . ?
C74 C75 C76 120.8(3) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C77 C76 C75 118.1(3) . . ?
C77 C76 C79 121.3(3) . . ?
C75 C76 C79 120.6(3) . . ?
C78 C77 C76 121.6(3) . . ?
C78 C77 H92 119.2 . . ?
C76 C77 H92 119.2 . . ?
C77 C78 C73 120.7(3) . . ?
C77 C78 H78 119.6 . . ?
C73 C78 H78 119.6 . . ?
C80 C79 C76 177.8(4) . . ?
C79 C80 C81 178.3(4) . . ?
C81 O81 H81 109.5 . . ?
O81 C81 C80 107.7(2) . . ?
O81 C81 C82 107.9(2) . . ?
C80 C81 C82 114.7(3) . . ?
O81 C81 C86 112.5(2) . . ?
C80 C81 C86 111.9(2) . . ?
C82 C81 C86 102.2(2) . . ?
C83 C82 C81 104.8(2) . . ?
C83 C82 H82A 110.8 . . ?
C81 C82 H82A 110.8 . . ?
C83 C82 H82B 110.8 . . ?
C81 C82 H82B 110.8 . . ?
H82A C82 H82B 108.9 . . ?
C82 C83 C84 106.4(3) . . ?
C82 C83 C87 103.2(2) . . ?
C84 C83 C87 102.3(3) . . ?
C82 C83 H83 114.5 . . ?
C84 C83 H83 114.5 . . ?
C87 C83 H83 114.5 . . ?
C85 C84 C83 102.5(2) . . ?
C85 C84 H84A 111.3 . . ?
C83 C84 H84A 111.3 . . ?
C85 C84 H84B 111.3 . . ?
C83 C84 H84B 111.3 . . ?
H84A C84 H84B 109.2 . . ?
C84 C85 C86 104.7(3) . . ?
C84 C85 H85A 110.8 . . ?
C86 C85 H85A 110.8 . . ?
C84 C85 H85B 110.8 . . ?
C86 C85 H85B 110.8 . . ?
H85A C85 H85B 108.9 . . ?
C90 C86 C85 114.3(3) . . ?
C90 C86 C87 118.8(3) . . ?
C85 C86 C87 100.3(2) . . ?
C90 C86 C81 114.0(2) . . ?
C85 C86 C81 105.4(2) . . ?
C87 C86 C81 102.1(2) . . ?
C88 C87 C89 105.9(3) . . ?
C88 C87 C83 113.5(3) . . ?
C89 C87 C83 114.3(3) . . ?
C88 C87 C86 116.3(3) . . ?
C89 C87 C86 113.2(3) . . ?
C83 C87 C86 93.8(2) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C86 C90 H90A 109.5 . . ?
C86 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C86 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 O91 H91 109.5 . . ?
O91 C91 C92 107.6(4) . . ?
O91 C91 C93 102.9(5) . . ?
C92 C91 C93 113.3(5) . . ?
O91 C91 H91B 110.9 . . ?
C92 C91 H91B 110.9 . . ?
C93 C91 H91B 110.9 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 C91 112.3(10) . . ?
C94 C93 H93A 109.1 . . ?
C91 C93 H93A 109.1 . . ?
C94 C93 H93B 109.1 . . ?
C91 C93 H93B 109.1 . . ?
H93A C93 H93B 107.9 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94A 109.5 . . ?
H94B C94 H94A 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
C95 O95 H95 109.5 . . ?
C96 C95 O95 107.2(4) . . ?
C96 C95 C97 115.3(5) . . ?
O95 C95 C97 110.2(4) . . ?
C96 C95 H95A 108.0 . . ?
O95 C95 H95A 108.0 . . ?
C97 C95 H95A 108.0 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 C98 113.7(5) . . ?
C95 C97 H97A 108.8 . . ?
C98 C97 H97A 108.8 . . ?
C95 C97 H97B 108.8 . . ?
C98 C97 H97B 108.8 . . ?
H97A C97 H97B 107.7 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?

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
O2 H2 O21 0.94 1.89 2.791(3) 161.1 1_565
O21 H21 O81 0.90 2.01 2.878(3) 160.4 1_655
O32 H32 O95 0.94 1.85 2.751(3) 159.2 1_565
O51 H51 O32 0.94 1.84 2.735(3) 159.3 1_545
O62 H62 O51 0.93 2.02 2.808(3) 141.4 .
O81 H81 O91 0.94 1.89 2.777(3) 157.4 1_445
O91 H91 O2 0.93 1.89 2.809(3) 170.8 .
O95 H95 O62 0.95 2.02 2.716(3) 128.6 .

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        27.78
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.052
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3H.2(S-2-BuOH)
_database_code_depnum_ccdc_archive 'CCDC 1054471'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.
2015-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(C30 H38 O2), 2(C4 H10 O)'
_chemical_formula_sum            'C98 H134 O8'
_chemical_formula_weight         1440.05
_chemical_absolute_configuration rm


#the host compound was synthesised from the natural D-(+)-camphor
#absolute configuration was also established by the structure determination
#of the host containing a chiral reference molecule of known
#absolute configuration (either R or S 2-butanol) 

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

_symmetry_cell_setting           ORTHORHOMBIC
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   11.956(2)
_cell_length_b                   12.023(2)
_cell_length_c                   60.792(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8739(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    13183
_cell_measurement_theta_min      1.34
_cell_measurement_theta_max      28.49

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3144
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            83895
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_av_sigmaI/netI    0.0979
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -81
_diffrn_reflns_limit_l_max       78
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         28.49
_reflns_number_total             21792
_reflns_number_gt                13183
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       APEX2(Bruker,2003)
_computing_cell_refinement       SAINT(Bruker,2001)
_computing_data_reduction        APEX2(Bruker,2003)
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XSEED
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1264P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.8(12)
_refine_ls_number_reflns         21792
_refine_ls_number_parameters     929
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.2276
_refine_ls_wR_factor_gt          0.1961
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1172(2) 1.0625(3) 0.05434(5) 0.0319(6) Uani 1 1 d . . .
O2 O 0.91242(17) 1.09771(18) 0.06002(4) 0.0377(5) Uani 1 1 d . . .
H2 H 0.8889 1.0569 0.0483 0.045 Uiso 1 1 calc R . .
C2 C 1.0110(2) 1.0470(2) 0.06937(5) 0.0320(6) Uani 1 1 d . . .
C3 C 1.0447(3) 1.1114(3) 0.09053(5) 0.0399(7) Uani 1 1 d . . .
H3A H 0.9954 1.1765 0.0929 0.048 Uiso 1 1 calc R . .
H3B H 1.0411 1.0626 0.1036 0.048 Uiso 1 1 calc R . .
C4 C 1.1653(3) 1.1480(3) 0.08590(5) 0.0420(8) Uani 1 1 d . . .
H4 H 1.1929 1.2091 0.0957 0.050 Uiso 1 1 calc R . .
C5 C 1.2377(3) 1.0416(3) 0.08638(6) 0.0461(8) Uani 1 1 d . . .
H5A H 1.2176 0.9934 0.0990 0.055 Uiso 1 1 calc R . .
H5B H 1.3183 1.0598 0.0872 0.055 Uiso 1 1 calc R . .
C6 C 1.2076(3) 0.9860(3) 0.06417(5) 0.0392(7) Uani 1 1 d . . .
H6A H 1.2737 0.9819 0.0544 0.047 Uiso 1 1 calc R . .
H6B H 1.1781 0.9099 0.0665 0.047 Uiso 1 1 calc R . .
C7 C 1.1616(3) 1.1785(3) 0.06142(6) 0.0387(7) Uani 1 1 d . . .
C8 C 1.0859(3) 1.2775(3) 0.05612(7) 0.0528(9) Uani 1 1 d . . .
H8A H 1.1172 1.3451 0.0627 0.079 Uiso 1 1 calc R . .
H8B H 1.0110 1.2640 0.0621 0.079 Uiso 1 1 calc R . .
H8C H 1.0809 1.2868 0.0401 0.079 Uiso 1 1 calc R . .
C9 C 1.2772(3) 1.2069(3) 0.05179(7) 0.0526(9) Uani 1 1 d . . .
H9A H 1.3300 1.1472 0.0553 0.079 Uiso 1 1 calc R . .
H9B H 1.3038 1.2770 0.0581 0.079 Uiso 1 1 calc R . .
H9C H 1.2712 1.2145 0.0358 0.079 Uiso 1 1 calc R . .
C10 C 1.0952(3) 1.0436(3) 0.03017(5) 0.0433(8) Uani 1 1 d . . .
H10A H 1.1637 1.0583 0.0218 0.065 Uiso 1 1 calc R . .
H10B H 1.0359 1.0939 0.0252 0.065 Uiso 1 1 calc R . .
H10C H 1.0718 0.9664 0.0278 0.065 Uiso 1 1 calc R . .
C11 C 0.9824(3) 0.9295(3) 0.07372(5) 0.0372(7) Uani 1 1 d . . .
C12 C 0.9521(3) 0.8371(3) 0.07734(6) 0.0404(7) Uani 1 1 d . . .
C13 C 0.9151(3) 0.7265(3) 0.08172(5) 0.0374(7) Uani 1 1 d . . .
C14 C 0.8460(3) 0.7036(3) 0.09967(6) 0.0489(8) Uani 1 1 d . . .
H14 H 0.8237 0.7622 0.1092 0.059 Uiso 1 1 calc R . .
C15 C 0.8101(3) 0.5969(3) 0.10365(6) 0.0463(8) Uani 1 1 d . . .
H15 H 0.7630 0.5826 0.1159 0.056 Uiso 1 1 calc R . .
C16 C 0.8414(2) 0.5105(3) 0.09011(5) 0.0361(7) Uani 1 1 d . . .
C17 C 0.9093(3) 0.5315(3) 0.07225(6) 0.0436(8) Uani 1 1 d . . .
H17 H 0.9310 0.4726 0.0628 0.052 Uiso 1 1 calc R . .
C18 C 0.9457(3) 0.6390(3) 0.06822(6) 0.0445(8) Uani 1 1 d . . .
H18 H 0.9928 0.6529 0.0559 0.053 Uiso 1 1 calc R . .
C19 C 0.8002(2) 0.3985(3) 0.09441(5) 0.0378(7) Uani 1 1 d . . .
C20 C 0.7646(2) 0.3092(3) 0.09868(5) 0.0369(7) Uani 1 1 d . . .
O21 O 0.71686(18) 0.13358(18) 0.08441(3) 0.0382(5) Uani 1 1 d . . .
H21 H 0.7869 0.1361 0.0778 0.046 Uiso 1 1 calc R . .
C21 C 0.7185(2) 0.1988(2) 0.10421(5) 0.0328(6) Uani 1 1 d . . .
C22 C 0.7837(3) 0.1393(3) 0.12301(5) 0.0446(8) Uani 1 1 d . . .
H22A H 0.8114 0.0657 0.1182 0.054 Uiso 1 1 calc R . .
H22B H 0.8478 0.1848 0.1280 0.054 Uiso 1 1 calc R . .
C23 C 0.6966(3) 0.1272(4) 0.14111(6) 0.0562(10) Uani 1 1 d . . .
H23 H 0.7169 0.0715 0.1527 0.067 Uiso 1 1 calc R . .
C24 C 0.6736(4) 0.2444(5) 0.15014(7) 0.0741(14) Uani 1 1 d . . .
H24A H 0.7439 0.2863 0.1523 0.089 Uiso 1 1 calc R . .
H24B H 0.6323 0.2411 0.1642 0.089 Uiso 1 1 calc R . .
C25 C 0.6015(3) 0.2970(4) 0.13187(7) 0.0588(11) Uani 1 1 d . . .
H25A H 0.6364 0.3659 0.1262 0.071 Uiso 1 1 calc R . .
H25B H 0.5255 0.3145 0.1373 0.071 Uiso 1 1 calc R . .
C26 C 0.5976(3) 0.2061(3) 0.11395(5) 0.0389(7) Uani 1 1 d . . .
C27 C 0.5902(3) 0.0981(3) 0.12824(6) 0.0494(9) Uani 1 1 d . . .
C28 C 0.4845(4) 0.0946(5) 0.14272(8) 0.0741(13) Uani 1 1 d . . .
H28A H 0.4872 0.0289 0.1523 0.111 Uiso 1 1 calc R . .
H28B H 0.4180 0.0907 0.1333 0.111 Uiso 1 1 calc R . .
H28C H 0.4810 0.1619 0.1518 0.111 Uiso 1 1 calc R . .
C29 C 0.5932(4) -0.0108(3) 0.11582(8) 0.0634(11) Uani 1 1 d . . .
H29A H 0.6018 -0.0723 0.1263 0.095 Uiso 1 1 calc R . .
H29B H 0.6564 -0.0105 0.1056 0.095 Uiso 1 1 calc R . .
H29C H 0.5233 -0.0201 0.1076 0.095 Uiso 1 1 calc R . .
C30 C 0.5085(3) 0.2267(4) 0.09688(7) 0.0551(9) Uani 1 1 d . . .
H30A H 0.5270 0.2940 0.0885 0.083 Uiso 1 1 calc R . .
H30B H 0.4361 0.2365 0.1042 0.083 Uiso 1 1 calc R . .
H30C H 0.5047 0.1631 0.0868 0.083 Uiso 1 1 calc R . .
C31 C 0.6897(2) 0.8812(3) -0.00305(5) 0.0337(6) Uani 1 1 d . . .
O32 O 0.77896(19) 0.99052(18) 0.02716(4) 0.0404(5) Uani 1 1 d . . .
H32 H 0.7130 1.0282 0.0317 0.049 Uiso 1 1 calc R . .
C32 C 0.7506(2) 0.8800(3) 0.01992(5) 0.0330(6) Uani 1 1 d . . .
C33 C 0.8606(2) 0.8178(3) 0.01441(5) 0.0375(7) Uani 1 1 d . . .
H33A H 0.9264 0.8656 0.0174 0.045 Uiso 1 1 calc R . .
H33B H 0.8673 0.7489 0.0232 0.045 Uiso 1 1 calc R . .
C34 C 0.8521(3) 0.7907(3) -0.01005(6) 0.0432(8) Uani 1 1 d . . .
H34 H 0.9254 0.7745 -0.0173 0.052 Uiso 1 1 calc R . .
C35 C 0.7652(3) 0.6975(3) -0.01231(7) 0.0519(9) Uani 1 1 d . . .
H35A H 0.7791 0.6371 -0.0016 0.062 Uiso 1 1 calc R . .
H35B H 0.7650 0.6661 -0.0274 0.062 Uiso 1 1 calc R . .
C36 C 0.6548(3) 0.7584(3) -0.00731(6) 0.0437(8) Uani 1 1 d . . .
H36A H 0.6180 0.7263 0.0058 0.052 Uiso 1 1 calc R . .
H36B H 0.6029 0.7534 -0.0200 0.052 Uiso 1 1 calc R . .
C37 C 0.7897(3) 0.8926(3) -0.01954(5) 0.0402(7) Uani 1 1 d . . .
C38 C 0.8560(4) 1.0003(3) -0.01855(7) 0.0584(10) Uani 1 1 d . . .
H38A H 0.8075 1.0627 -0.0226 0.088 Uiso 1 1 calc R . .
H38B H 0.9190 0.9963 -0.0288 0.088 Uiso 1 1 calc R . .
H38C H 0.8844 1.0114 -0.0036 0.088 Uiso 1 1 calc R . .
C39 C 0.7533(3) 0.8793(4) -0.04371(6) 0.0555(9) Uani 1 1 d . . .
H39A H 0.8195 0.8796 -0.0532 0.083 Uiso 1 1 calc R . .
H39B H 0.7040 0.9410 -0.0478 0.083 Uiso 1 1 calc R . .
H39C H 0.7132 0.8088 -0.0455 0.083 Uiso 1 1 calc R . .
C40 C 0.5948(3) 0.9631(3) -0.00463(6) 0.0509(9) Uani 1 1 d . . .
H40A H 0.5596 0.9572 -0.0191 0.076 Uiso 1 1 calc R . .
H40B H 0.6237 1.0387 -0.0026 0.076 Uiso 1 1 calc R . .
H40C H 0.5394 0.9468 0.0068 0.076 Uiso 1 1 calc R . .
C41 C 0.6832(3) 0.8279(3) 0.03705(5) 0.0391(7) Uani 1 1 d . . .
C42 C 0.6234(3) 0.7880(3) 0.05097(5) 0.0438(8) Uani 1 1 d . . .
C43 C 0.5511(3) 0.7409(3) 0.06737(5) 0.0408(7) Uani 1 1 d . . .
C44 C 0.4630(3) 0.8055(3) 0.07596(6) 0.0516(9) Uani 1 1 d . . .
H44 H 0.4522 0.8795 0.0709 0.062 Uiso 1 1 calc R . .
C45 C 0.3931(3) 0.7623(3) 0.09155(6) 0.0508(9) Uani 1 1 d . . .
H45 H 0.3342 0.8068 0.0972 0.061 Uiso 1 1 calc R . .
C46 C 0.4070(3) 0.6533(3) 0.09929(5) 0.0430(8) Uani 1 1 d . . .
C47 C 0.4930(3) 0.5905(4) 0.09060(6) 0.0562(10) Uani 1 1 d . . .
H47 H 0.5034 0.5164 0.0956 0.067 Uiso 1 1 calc R . .
C48 C 0.5643(3) 0.6330(4) 0.07475(6) 0.0575(10) Uani 1 1 d . . .
H48 H 0.6225 0.5879 0.0689 0.069 Uiso 1 1 calc R . .
C49 C 0.3320(3) 0.6099(3) 0.11546(6) 0.0466(8) Uani 1 1 d . . .
C50 C 0.2683(3) 0.5773(3) 0.12901(5) 0.0445(8) Uani 1 1 d . . .
O51 O 0.2142(2) 0.6106(2) 0.16554(4) 0.0501(6) Uani 1 1 d . . .
H51 H 0.2882 0.6018 0.1693 0.060 Uiso 1 1 calc R . .
C51 C 0.1890(3) 0.5436(3) 0.14664(5) 0.0370(7) Uani 1 1 d . . .
C52 C 0.0644(3) 0.5663(3) 0.13971(6) 0.0452(8) Uani 1 1 d . . .
H52A H 0.0274 0.6181 0.1501 0.054 Uiso 1 1 calc R . .
H52B H 0.0601 0.5974 0.1247 0.054 Uiso 1 1 calc R . .
C53 C 0.0118(3) 0.4505(3) 0.14079(6) 0.0465(8) Uani 1 1 d . . .
H53 H -0.0718 0.4508 0.1415 0.056 Uiso 1 1 calc R . .
C54 C 0.0601(3) 0.3822(4) 0.12163(6) 0.0528(9) Uani 1 1 d . . .
H54A H 0.0609 0.4258 0.1078 0.063 Uiso 1 1 calc R . .
H54B H 0.0169 0.3129 0.1193 0.063 Uiso 1 1 calc R . .
C55 C 0.1801(3) 0.3568(3) 0.12968(6) 0.0475(8) Uani 1 1 d . . .
H55A H 0.1913 0.2759 0.1317 0.057 Uiso 1 1 calc R . .
H55B H 0.2364 0.3850 0.1191 0.057 Uiso 1 1 calc R . .
C56 C 0.1885(3) 0.4184(3) 0.15176(5) 0.0372(7) Uani 1 1 d . . .
C57 C 0.0685(3) 0.3987(3) 0.16109(6) 0.0455(8) Uani 1 1 d . . .
C58 C 0.0413(3) 0.4567(4) 0.18286(6) 0.0596(10) Uani 1 1 d . . .
H58A H 0.0911 0.4287 0.1944 0.089 Uiso 1 1 calc R . .
H58B H -0.0366 0.4415 0.1869 0.089 Uiso 1 1 calc R . .
H58C H 0.0520 0.5371 0.1812 0.089 Uiso 1 1 calc R . .
C59 C 0.0386(4) 0.2758(4) 0.16471(8) 0.0643(11) Uani 1 1 d . . .
H59A H -0.0419 0.2690 0.1674 0.096 Uiso 1 1 calc R . .
H59B H 0.0799 0.2472 0.1774 0.096 Uiso 1 1 calc R . .
H59C H 0.0587 0.2329 0.1516 0.096 Uiso 1 1 calc R . .
C60 C 0.2861(3) 0.3792(3) 0.16569(6) 0.0491(8) Uani 1 1 d . . .
H60A H 0.3565 0.3981 0.1583 0.074 Uiso 1 1 calc R . .
H60B H 0.2815 0.2985 0.1677 0.074 Uiso 1 1 calc R . .
H60C H 0.2834 0.4159 0.1801 0.074 Uiso 1 1 calc R . .
C61 C 0.1198(3) -0.2629(3) 0.24940(5) 0.0364(7) Uani 1 1 d . . .
O62 O 0.23209(18) -0.30117(18) 0.21587(3) 0.0388(5) Uani 1 1 d . . .
H62 H 0.1915 -0.2571 0.2059 0.047 Uiso 1 1 calc R . .
C62 C 0.2336(3) -0.2478(3) 0.23707(5) 0.0339(6) Uani 1 1 d . . .
C63 C 0.3178(3) -0.3104(3) 0.25221(5) 0.0424(7) Uani 1 1 d . . .
H63A H 0.3506 -0.3754 0.2446 0.051 Uiso 1 1 calc R . .
H63B H 0.3788 -0.2605 0.2571 0.051 Uiso 1 1 calc R . .
C64 C 0.2453(3) -0.3467(3) 0.27161(5) 0.0453(8) Uani 1 1 d . . .
H64 H 0.2791 -0.4067 0.2809 0.054 Uiso 1 1 calc R . .
C65 C 0.2133(4) -0.2407(3) 0.28452(6) 0.0589(10) Uani 1 1 d . . .
H65A H 0.1803 -0.2595 0.2990 0.071 Uiso 1 1 calc R . .
H65B H 0.2792 -0.1922 0.2868 0.071 Uiso 1 1 calc R . .
C66 C 0.1269(3) -0.1845(3) 0.26952(6) 0.0513(9) Uani 1 1 d . . .
H66A H 0.1521 -0.1094 0.2651 0.062 Uiso 1 1 calc R . .
H66B H 0.0535 -0.1784 0.2770 0.062 Uiso 1 1 calc R . .
C67 C 0.1346(3) -0.3796(3) 0.26042(5) 0.0424(8) Uani 1 1 d . . .
C68 C 0.0416(3) -0.4080(3) 0.27683(7) 0.0562(10) Uani 1 1 d . . .
H68A H 0.0615 -0.4758 0.2849 0.084 Uiso 1 1 calc R . .
H68B H -0.0287 -0.4198 0.2689 0.084 Uiso 1 1 calc R . .
H68C H 0.0325 -0.3464 0.2872 0.084 Uiso 1 1 calc R . .
C69 C 0.1432(3) -0.4782(3) 0.24494(6) 0.0493(8) Uani 1 1 d . . .
H69A H 0.0704 -0.4913 0.2380 0.074 Uiso 1 1 calc R . .
H69B H 0.1655 -0.5444 0.2532 0.074 Uiso 1 1 calc R . .
H69C H 0.1991 -0.4625 0.2336 0.074 Uiso 1 1 calc R . .
C70 C 0.0187(3) -0.2452(3) 0.23502(6) 0.0483(8) Uani 1 1 d . . .
H70A H 0.0147 -0.3045 0.2240 0.072 Uiso 1 1 calc R . .
H70B H 0.0248 -0.1730 0.2276 0.072 Uiso 1 1 calc R . .
H70C H -0.0490 -0.2464 0.2441 0.072 Uiso 1 1 calc R . .
C71 C 0.2651(3) -0.1303(3) 0.23338(5) 0.0375(7) Uani 1 1 d . . .
C72 C 0.2968(3) -0.0379(3) 0.22910(5) 0.0407(7) Uani 1 1 d . . .
C73 C 0.3366(3) 0.0718(3) 0.22388(5) 0.0369(7) Uani 1 1 d . . .
C74 C 0.2829(3) 0.1656(3) 0.23157(7) 0.0525(9) Uani 1 1 d . . .
H74 H 0.2179 0.1580 0.2404 0.063 Uiso 1 1 calc R . .
C75 C 0.3226(3) 0.2708(3) 0.22652(7) 0.0537(9) Uani 1 1 d . . .
H75 H 0.2831 0.3344 0.2316 0.064 Uiso 1 1 calc R . .
C76 C 0.4191(3) 0.2848(3) 0.21414(5) 0.0380(7) Uani 1 1 d . . .
C77 C 0.4724(3) 0.1907(3) 0.20646(6) 0.0484(9) Uani 1 1 d . . .
H77 H 0.5375 0.1985 0.1976 0.058 Uiso 1 1 calc R . .
C78 C 0.4332(3) 0.0851(3) 0.21134(6) 0.0508(9) Uani 1 1 d . . .
H78 H 0.4724 0.0216 0.2061 0.061 Uiso 1 1 calc R . .
C79 C 0.4575(3) 0.3955(3) 0.20902(6) 0.0411(7) Uani 1 1 d . . .
C80 C 0.4871(3) 0.4876(3) 0.20389(6) 0.0397(7) Uani 1 1 d . . .
O81 O 0.41339(17) 0.65288(19) 0.18961(4) 0.0399(5) Uani 1 1 d . . .
H81 H 0.3730 0.6822 0.2015 0.048 Uiso 1 1 calc R . .
C81 C 0.5142(2) 0.6025(3) 0.19748(5) 0.0336(6) Uani 1 1 d . . .
C82 C 0.5661(3) 0.6704(3) 0.21694(6) 0.0430(8) Uani 1 1 d . . .
H82A H 0.5213 0.7377 0.2201 0.052 Uiso 1 1 calc R . .
H82B H 0.5712 0.6245 0.2304 0.052 Uiso 1 1 calc R . .
C83 C 0.6834(3) 0.7014(3) 0.20831(7) 0.0526(9) Uani 1 1 d . . .
H83 H 0.7208 0.7630 0.2166 0.063 Uiso 1 1 calc R . .
C84 C 0.7515(3) 0.5944(4) 0.20694(8) 0.0624(11) Uani 1 1 d . . .
H84A H 0.7425 0.5493 0.2204 0.075 Uiso 1 1 calc R . .
H84B H 0.8319 0.6106 0.2047 0.075 Uiso 1 1 calc R . .
C85 C 0.7023(3) 0.5346(3) 0.18700(7) 0.0531(9) Uani 1 1 d . . .
H85A H 0.6736 0.4603 0.1911 0.064 Uiso 1 1 calc R . .
H85B H 0.7591 0.5258 0.1753 0.064 Uiso 1 1 calc R . .
C86 C 0.6062(3) 0.6113(3) 0.17936(6) 0.0415(7) Uani 1 1 d . . .
C87 C 0.6589(3) 0.7281(3) 0.18397(6) 0.0464(8) Uani 1 1 d . . .
C88 C 0.5827(4) 0.8272(3) 0.18021(8) 0.0607(10) Uani 1 1 d . . .
H88A H 0.6216 0.8956 0.1845 0.091 Uiso 1 1 calc R . .
H88B H 0.5148 0.8188 0.1891 0.091 Uiso 1 1 calc R . .
H88C H 0.5623 0.8312 0.1646 0.091 Uiso 1 1 calc R . .
C89 C 0.7659(4) 0.7502(4) 0.17037(9) 0.0760(14) Uani 1 1 d . . .
H89A H 0.8020 0.8183 0.1756 0.114 Uiso 1 1 calc R . .
H89B H 0.7460 0.7589 0.1548 0.114 Uiso 1 1 calc R . .
H89C H 0.8174 0.6874 0.1720 0.114 Uiso 1 1 calc R . .
C90 C 0.5645(3) 0.5880(4) 0.15647(6) 0.0543(9) Uani 1 1 d . . .
H90A H 0.5313 0.5135 0.1560 0.081 Uiso 1 1 calc R . .
H90B H 0.6270 0.5919 0.1461 0.081 Uiso 1 1 calc R . .
H90C H 0.5078 0.6433 0.1524 0.081 Uiso 1 1 calc R . .
O91 O 0.1212(2) 0.8002(2) 0.18134(5) 0.0613(7) Uiso 1 1 d D . .
H91 H 0.1200 0.7487 0.1695 0.13(2) Uiso 1 1 calc R . .
C91 C 0.1458(4) 0.9076(3) 0.17323(9) 0.0875(15) Uiso 1 1 d D . .
H91A H 0.1457 0.9484 0.1876 0.105 Uiso 1 1 calc R . .
C92 C 0.2711(4) 0.9142(7) 0.16842(14) 0.130(3) Uiso 1 1 d D . .
H92A H 0.2867 0.8798 0.1541 0.196 Uiso 1 1 calc R . .
H92B H 0.3125 0.8748 0.1799 0.196 Uiso 1 1 calc R . .
H92C H 0.2946 0.9923 0.1681 0.196 Uiso 1 1 calc R . .
C93 C 0.0404(8) 0.9595(9) 0.16329(18) 0.203(5) Uiso 1 1 d D . .
H93A H -0.0205 0.9572 0.1743 0.243 Uiso 1 1 calc R . .
H93B H 0.0554 1.0385 0.1598 0.243 Uiso 1 1 calc R . .
C94 C 0.0023(9) 0.8994(9) 0.14243(16) 0.160(3) Uiso 1 1 d D . .
H94A H -0.0431 0.8347 0.1465 0.240 Uiso 1 1 calc R . .
H94B H 0.0680 0.8748 0.1341 0.240 Uiso 1 1 calc R . .
H94C H -0.0423 0.9502 0.1334 0.240 Uiso 1 1 calc R . .
O95 O 0.6375(3) 0.1543(3) 0.04124(5) 0.0705(8) Uiso 1 1 d D . .
H95 H 0.6122 0.1727 0.0552 0.44(12) Uiso 1 1 calc R . .
C95 C 0.6609(4) 0.2525(3) 0.02935(9) 0.0873(15) Uiso 1 1 d D . .
H95A H 0.6399 0.2405 0.0136 0.105 Uiso 1 1 calc R . .
C96 C 0.7854(4) 0.2813(6) 0.03045(12) 0.110(2) Uiso 1 1 d D . .
H96A H 0.8282 0.2152 0.0256 0.132 Uiso 1 1 calc R . .
H96B H 0.8049 0.2949 0.0460 0.132 Uiso 1 1 calc R . .
C97 C 0.8253(8) 0.3811(6) 0.01698(14) 0.145(3) Uiso 1 1 d D . .
H97A H 0.7869 0.4484 0.0221 0.217 Uiso 1 1 calc R . .
H97B H 0.8083 0.3687 0.0014 0.217 Uiso 1 1 calc R . .
H97C H 0.9062 0.3902 0.0189 0.217 Uiso 1 1 calc R . .
C98 C 0.5999(8) 0.3559(6) 0.03778(16) 0.155(3) Uiso 1 1 d D . .
H98A H 0.5917 0.3512 0.0538 0.232 Uiso 1 1 calc R . .
H98B H 0.5259 0.3604 0.0309 0.232 Uiso 1 1 calc R . .
H98C H 0.6433 0.4225 0.0340 0.232 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C10 1.510(4) . ?
C1 C6 1.540(5) . ?
C1 C7 1.553(4) . ?
C1 C2 1.575(4) . ?
O2 C2 1.443(4) . ?
O2 H2 0.9100 . ?
C2 C11 1.477(4) . ?
C2 C3 1.555(4) . ?
C3 C4 1.534(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C7 1.533(5) . ?
C4 C5 1.545(5) . ?
C4 H4 1.0000 . ?
C5 C6 1.549(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.530(5) . ?
C7 C9 1.539(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.190(5) . ?
C12 C13 1.426(5) . ?
C13 C18 1.383(5) . ?
C13 C14 1.396(5) . ?
C14 C15 1.374(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(5) . ?
C16 C19 1.458(5) . ?
C17 C18 1.386(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.184(4) . ?
C20 C21 1.476(4) . ?
O21 C21 1.437(4) . ?
O21 H21 0.9300 . ?
C21 C22 1.558(5) . ?
C21 C26 1.563(4) . ?
C22 C23 1.521(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C27 1.534(5) . ?
C23 C24 1.537(7) . ?
C23 H23 1.0000 . ?
C24 C25 1.541(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.544(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C30 1.508(5) . ?
C26 C27 1.565(5) . ?
C27 C29 1.512(6) . ?
C27 C28 1.540(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C40 1.505(5) . ?
C31 C36 1.556(5) . ?
C31 C37 1.567(4) . ?
C31 C32 1.575(4) . ?
O32 C32 1.440(4) . ?
O32 H32 0.9500 . ?
C32 C41 1.458(5) . ?
C32 C33 1.550(4) . ?
C33 C34 1.525(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.534(5) . ?
C34 C37 1.547(5) . ?
C34 H34 1.0000 . ?
C35 C36 1.539(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.519(5) . ?
C37 C39 1.541(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.207(5) . ?
C42 C43 1.437(5) . ?
C43 C48 1.381(5) . ?
C43 C44 1.409(5) . ?
C44 C45 1.366(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.402(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(5) . ?
C46 C49 1.430(5) . ?
C47 C48 1.384(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.188(5) . ?
C50 C51 1.488(5) . ?
O51 C51 1.435(4) . ?
O51 H51 0.9200 . ?
C51 C56 1.537(5) . ?
C51 C52 1.572(5) . ?
C52 C53 1.530(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.538(5) . ?
C53 C57 1.540(5) . ?
C53 H53 1.0000 . ?
C54 C55 1.547(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.536(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C60 1.517(5) . ?
C56 C57 1.561(5) . ?
C57 C58 1.531(5) . ?
C57 C59 1.535(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C70 1.507(5) . ?
C61 C66 1.546(5) . ?
C61 C62 1.565(4) . ?
C61 C67 1.565(5) . ?
O62 C62 1.440(4) . ?
O62 H62 0.9400 . ?
C62 C71 1.479(4) . ?
C62 C63 1.558(5) . ?
C63 C64 1.528(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C67 1.540(5) . ?
C64 C65 1.545(5) . ?
C64 H64 1.0000 . ?
C65 C66 1.534(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C69 1.517(5) . ?
C67 C68 1.532(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.203(4) . ?
C72 C73 1.437(5) . ?
C73 C74 1.379(5) . ?
C73 C78 1.394(5) . ?
C74 C75 1.385(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.388(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.381(5) . ?
C76 C79 1.441(5) . ?
C77 C78 1.385(5) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.204(5) . ?
C80 C81 1.471(5) . ?
O81 C81 1.431(4) . ?
O81 H81 0.9400 . ?
C81 C86 1.561(4) . ?
C81 C82 1.565(5) . ?
C82 C83 1.544(5) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.525(6) . ?
C83 C87 1.542(6) . ?
C83 H83 1.0000 . ?
C84 C85 1.527(6) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.545(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C90 1.505(5) . ?
C86 C87 1.564(5) . ?
C87 C88 1.517(6) . ?
C87 C89 1.546(5) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
O91 C91 1.4137(10) . ?
O91 H91 0.9500 . ?
C91 C92 1.5288(11) . ?
C91 C93 1.5301(10) . ?
C91 H91A 1.0000 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.5293(10) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
O95 C95 1.4134(10) . ?
O95 H95 0.9300 . ?
C95 C96 1.5293(11) . ?
C95 C98 1.5295(10) . ?
C95 H95A 1.0000 . ?
C96 C97 1.5296(10) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 C1 C6 114.2(3) . . ?
C10 C1 C7 117.7(3) . . ?
C6 C1 C7 100.9(2) . . ?
C10 C1 C2 114.0(2) . . ?
C6 C1 C2 105.7(2) . . ?
C7 C1 C2 102.8(2) . . ?
C2 O2 H2 109.5 . . ?
O2 C2 C11 106.6(2) . . ?
O2 C2 C3 109.1(2) . . ?
C11 C2 C3 112.8(3) . . ?
O2 C2 C1 112.3(2) . . ?
C11 C2 C1 113.8(2) . . ?
C3 C2 C1 102.2(2) . . ?
C4 C3 C2 103.6(2) . . ?
C4 C3 H3A 111.0 . . ?
C2 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C7 C4 C3 102.7(3) . . ?
C7 C4 C5 103.4(3) . . ?
C3 C4 C5 106.6(3) . . ?
C7 C4 H4 114.3 . . ?
C3 C4 H4 114.3 . . ?
C5 C4 H4 114.3 . . ?
C4 C5 C6 102.2(3) . . ?
C4 C5 H5A 111.3 . . ?
C6 C5 H5A 111.3 . . ?
C4 C5 H5B 111.3 . . ?
C6 C5 H5B 111.3 . . ?
H5A C5 H5B 109.2 . . ?
C1 C6 C5 104.1(3) . . ?
C1 C6 H6A 110.9 . . ?
C5 C6 H6A 110.9 . . ?
C1 C6 H6B 110.9 . . ?
C5 C6 H6B 110.9 . . ?
H6A C6 H6B 109.0 . . ?
C8 C7 C4 114.1(3) . . ?
C8 C7 C9 106.2(3) . . ?
C4 C7 C9 113.3(3) . . ?
C8 C7 C1 116.0(3) . . ?
C4 C7 C1 93.7(2) . . ?
C9 C7 C1 113.6(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C2 175.6(3) . . ?
C11 C12 C13 179.6(4) . . ?
C18 C13 C14 118.1(3) . . ?
C18 C13 C12 121.0(3) . . ?
C14 C13 C12 120.9(3) . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 C19 119.8(3) . . ?
C17 C16 C19 120.6(3) . . ?
C16 C17 C18 119.6(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 121.4(3) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C16 177.3(4) . . ?
C19 C20 C21 178.9(4) . . ?
C21 O21 H21 109.5 . . ?
O21 C21 C20 107.8(2) . . ?
O21 C21 C22 111.7(3) . . ?
C20 C21 C22 113.1(3) . . ?
O21 C21 C26 109.6(2) . . ?
C20 C21 C26 112.4(3) . . ?
C22 C21 C26 102.1(2) . . ?
C23 C22 C21 103.4(3) . . ?
C23 C22 H22A 111.1 . . ?
C21 C22 H22A 111.1 . . ?
C23 C22 H22B 111.1 . . ?
C21 C22 H22B 111.1 . . ?
H22A C22 H22B 109.0 . . ?
C22 C23 C27 102.8(3) . . ?
C22 C23 C24 107.1(3) . . ?
C27 C23 C24 104.0(4) . . ?
C22 C23 H23 114.0 . . ?
C27 C23 H23 114.0 . . ?
C24 C23 H23 114.0 . . ?
C23 C24 C25 102.6(3) . . ?
C23 C24 H24A 111.2 . . ?
C25 C24 H24A 111.2 . . ?
C23 C24 H24B 111.2 . . ?
C25 C24 H24B 111.2 . . ?
H24A C24 H24B 109.2 . . ?
C24 C25 C26 103.6(3) . . ?
C24 C25 H25A 111.0 . . ?
C26 C25 H25A 111.0 . . ?
C24 C25 H25B 111.0 . . ?
C26 C25 H25B 111.0 . . ?
H25A C25 H25B 109.0 . . ?
C30 C26 C25 113.0(3) . . ?
C30 C26 C21 113.7(3) . . ?
C25 C26 C21 106.2(3) . . ?
C30 C26 C27 118.6(3) . . ?
C25 C26 C27 101.3(3) . . ?
C21 C26 C27 102.5(3) . . ?
C29 C27 C23 115.6(4) . . ?
C29 C27 C28 106.3(3) . . ?
C23 C27 C28 113.3(3) . . ?
C29 C27 C26 116.1(3) . . ?
C23 C27 C26 92.7(3) . . ?
C28 C27 C26 112.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C40 C31 C36 114.1(3) . . ?
C40 C31 C37 118.5(3) . . ?
C36 C31 C37 100.4(2) . . ?
C40 C31 C32 114.3(3) . . ?
C36 C31 C32 105.2(3) . . ?
C37 C31 C32 102.4(2) . . ?
C32 O32 H32 109.5 . . ?
O32 C32 C41 108.0(2) . . ?
O32 C32 C33 108.1(2) . . ?
C41 C32 C33 114.6(3) . . ?
O32 C32 C31 111.8(2) . . ?
C41 C32 C31 112.4(2) . . ?
C33 C32 C31 101.8(2) . . ?
C34 C33 C32 104.9(2) . . ?
C34 C33 H33A 110.8 . . ?
C32 C33 H33A 110.8 . . ?
C34 C33 H33B 110.8 . . ?
C32 C33 H33B 110.8 . . ?
H33A C33 H33B 108.8 . . ?
C33 C34 C35 106.8(3) . . ?
C33 C34 C37 103.1(3) . . ?
C35 C34 C37 102.6(3) . . ?
C33 C34 H34 114.3 . . ?
C35 C34 H34 114.3 . . ?
C37 C34 H34 114.3 . . ?
C34 C35 C36 102.5(3) . . ?
C34 C35 H35A 111.3 . . ?
C36 C35 H35A 111.3 . . ?
C34 C35 H35B 111.3 . . ?
C36 C35 H35B 111.3 . . ?
H35A C35 H35B 109.2 . . ?
C35 C36 C31 104.7(3) . . ?
C35 C36 H36A 110.8 . . ?
C31 C36 H36A 110.8 . . ?
C35 C36 H36B 110.8 . . ?
C31 C36 H36B 110.8 . . ?
H36A C36 H36B 108.9 . . ?
C38 C37 C39 105.9(3) . . ?
C38 C37 C34 114.1(3) . . ?
C39 C37 C34 114.2(3) . . ?
C38 C37 C31 116.6(3) . . ?
C39 C37 C31 112.7(3) . . ?
C34 C37 C31 93.4(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C40 H40A 109.5 . . ?
C31 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C31 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C32 177.0(4) . . ?
C41 C42 C43 179.3(4) . . ?
C48 C43 C44 118.9(3) . . ?
C48 C43 C42 121.8(3) . . ?
C44 C43 C42 119.3(3) . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 121.1(4) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C47 C46 C45 118.1(3) . . ?
C47 C46 C49 122.0(3) . . ?
C45 C46 C49 119.9(3) . . ?
C46 C47 C48 121.6(4) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C43 C48 C47 120.1(4) . . ?
C43 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C50 C49 C46 177.8(4) . . ?
C49 C50 C51 176.4(4) . . ?
C51 O51 H51 109.5 . . ?
O51 C51 C50 106.9(3) . . ?
O51 C51 C56 112.9(3) . . ?
C50 C51 C56 114.5(3) . . ?
O51 C51 C52 108.4(3) . . ?
C50 C51 C52 111.3(3) . . ?
C56 C51 C52 102.7(3) . . ?
C53 C52 C51 102.7(3) . . ?
C53 C52 H52A 111.2 . . ?
C51 C52 H52A 111.2 . . ?
C53 C52 H52B 111.2 . . ?
C51 C52 H52B 111.2 . . ?
H52A C52 H52B 109.1 . . ?
C52 C53 C54 107.4(3) . . ?
C52 C53 C57 102.8(3) . . ?
C54 C53 C57 103.1(3) . . ?
C52 C53 H53 114.1 . . ?
C54 C53 H53 114.1 . . ?
C57 C53 H53 114.1 . . ?
C53 C54 C55 102.4(3) . . ?
C53 C54 H54A 111.3 . . ?
C55 C54 H54A 111.3 . . ?
C53 C54 H54B 111.3 . . ?
C55 C54 H54B 111.3 . . ?
H54A C54 H54B 109.2 . . ?
C56 C55 C54 104.0(3) . . ?
C56 C55 H55A 111.0 . . ?
C54 C55 H55A 111.0 . . ?
C56 C55 H55B 111.0 . . ?
C54 C55 H55B 111.0 . . ?
H55A C55 H55B 109.0 . . ?
C60 C56 C55 112.9(3) . . ?
C60 C56 C51 114.4(3) . . ?
C55 C56 C51 107.2(3) . . ?
C60 C56 C57 117.2(3) . . ?
C55 C56 C57 100.6(3) . . ?
C51 C56 C57 103.1(3) . . ?
C58 C57 C59 105.4(3) . . ?
C58 C57 C53 114.5(3) . . ?
C59 C57 C53 113.7(3) . . ?
C58 C57 C56 116.1(3) . . ?
C59 C57 C56 114.3(3) . . ?
C53 C57 C56 93.0(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C70 C61 C66 114.6(3) . . ?
C70 C61 C62 113.8(3) . . ?
C66 C61 C62 105.1(3) . . ?
C70 C61 C67 117.8(3) . . ?
C66 C61 C67 101.6(3) . . ?
C62 C61 C67 102.2(2) . . ?
C62 O62 H62 109.5 . . ?
O62 C62 C71 107.1(2) . . ?
O62 C62 C63 108.8(3) . . ?
C71 C62 C63 112.7(3) . . ?
O62 C62 C61 111.5(2) . . ?
C71 C62 C61 113.9(3) . . ?
C63 C62 C61 102.9(2) . . ?
C64 C63 C62 103.2(3) . . ?
C64 C63 H63A 111.1 . . ?
C62 C63 H63A 111.1 . . ?
C64 C63 H63B 111.1 . . ?
C62 C63 H63B 111.1 . . ?
H63A C63 H63B 109.1 . . ?
C63 C64 C67 102.7(3) . . ?
C63 C64 C65 107.2(3) . . ?
C67 C64 C65 103.0(3) . . ?
C63 C64 H64 114.2 . . ?
C67 C64 H64 114.2 . . ?
C65 C64 H64 114.2 . . ?
C66 C65 C64 103.2(3) . . ?
C66 C65 H65A 111.1 . . ?
C64 C65 H65A 111.1 . . ?
C66 C65 H65B 111.1 . . ?
C64 C65 H65B 111.1 . . ?
H65A C65 H65B 109.1 . . ?
C65 C66 C61 103.8(3) . . ?
C65 C66 H66A 111.0 . . ?
C61 C66 H66A 111.0 . . ?
C65 C66 H66B 111.0 . . ?
C61 C66 H66B 111.0 . . ?
H66A C66 H66B 109.0 . . ?
C69 C67 C68 106.2(3) . . ?
C69 C67 C64 114.7(3) . . ?
C68 C67 C64 113.2(3) . . ?
C69 C67 C61 116.3(3) . . ?
C68 C67 C61 113.3(3) . . ?
C64 C67 C61 93.2(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C61 C70 H70A 109.5 . . ?
C61 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C61 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C62 174.6(3) . . ?
C71 C72 C73 179.1(4) . . ?
C74 C73 C78 118.5(3) . . ?
C74 C73 C72 121.5(3) . . ?
C78 C73 C72 120.0(3) . . ?
C73 C74 C75 120.8(3) . . ?
C73 C74 H74 119.6 . . ?
C75 C74 H74 119.6 . . ?
C74 C75 C76 121.0(3) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C77 C76 C75 117.9(3) . . ?
C77 C76 C79 122.4(3) . . ?
C75 C76 C79 119.6(3) . . ?
C76 C77 C78 121.5(3) . . ?
C76 C77 H77 119.2 . . ?
C78 C77 H77 119.2 . . ?
C77 C78 C73 120.2(3) . . ?
C77 C78 H78 119.9 . . ?
C73 C78 H78 119.9 . . ?
C80 C79 C76 177.1(4) . . ?
C79 C80 C81 175.6(3) . . ?
C81 O81 H81 109.5 . . ?
O81 C81 C80 107.5(2) . . ?
O81 C81 C86 109.2(2) . . ?
C80 C81 C86 114.0(3) . . ?
O81 C81 C82 111.4(3) . . ?
C80 C81 C82 112.1(3) . . ?
C86 C81 C82 102.6(2) . . ?
C83 C82 C81 103.3(3) . . ?
C83 C82 H82A 111.1 . . ?
C81 C82 H82A 111.1 . . ?
C83 C82 H82B 111.1 . . ?
C81 C82 H82B 111.1 . . ?
H82A C82 H82B 109.1 . . ?
C84 C83 C87 103.0(3) . . ?
C84 C83 C82 107.4(3) . . ?
C87 C83 C82 101.7(3) . . ?
C84 C83 H83 114.5 . . ?
C87 C83 H83 114.5 . . ?
C82 C83 H83 114.5 . . ?
C83 C84 C85 103.6(3) . . ?
C83 C84 H84A 111.0 . . ?
C85 C84 H84A 111.0 . . ?
C83 C84 H84B 111.0 . . ?
C85 C84 H84B 111.0 . . ?
H84A C84 H84B 109.0 . . ?
C84 C85 C86 104.1(3) . . ?
C84 C85 H85A 110.9 . . ?
C86 C85 H85A 110.9 . . ?
C84 C85 H85B 110.9 . . ?
C86 C85 H85B 110.9 . . ?
H85A C85 H85B 109.0 . . ?
C90 C86 C85 114.4(3) . . ?
C90 C86 C81 114.0(3) . . ?
C85 C86 C81 105.7(3) . . ?
C90 C86 C87 117.8(3) . . ?
C85 C86 C87 100.5(3) . . ?
C81 C86 C87 102.6(3) . . ?
C88 C87 C83 115.0(3) . . ?
C88 C87 C89 106.3(3) . . ?
C83 C87 C89 113.1(3) . . ?
C88 C87 C86 115.8(3) . . ?
C83 C87 C86 93.6(3) . . ?
C89 C87 C86 113.0(3) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C86 C90 H90A 109.5 . . ?
C86 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C86 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 O91 H91 109.5 . . ?
O91 C91 C92 108.6(4) . . ?
O91 C91 C93 109.8(6) . . ?
C92 C91 C93 135.3(7) . . ?
O91 C91 H91A 98.2 . . ?
C92 C91 H91A 98.2 . . ?
C93 C91 H91A 98.2 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 C91 112.3(7) . . ?
C94 C93 H93A 109.1 . . ?
C91 C93 H93A 109.1 . . ?
C94 C93 H93B 109.1 . . ?
C91 C93 H93B 109.1 . . ?
H93A C93 H93B 107.9 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C95 O95 H95 109.5 . . ?
O95 C95 C96 111.1(4) . . ?
O95 C95 C98 114.4(5) . . ?
C96 C95 C98 105.4(6) . . ?
O95 C95 H95A 108.6 . . ?
C96 C95 H95A 108.6 . . ?
C98 C95 H95A 108.6 . . ?
C95 C96 C97 117.2(5) . . ?
C95 C96 H96A 108.0 . . ?
C97 C96 H96A 108.0 . . ?
C95 C96 H96B 108.0 . . ?
C97 C96 H96B 108.0 . . ?
H96A C96 H96B 107.2 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?

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
O2 H2 O32 0.91 2.00 2.863(3) 156.9 .
O21 H21 O2 0.93 1.91 2.802(3) 161.3 1_545
O32 H32 O95 0.95 1.86 2.733(4) 152.1 1_565
O51 H51 O81 0.92 2.04 2.841(3) 145.2 .
O62 H62 O91 0.94 1.85 2.766(4) 165.2 1_545
O81 H81 O62 0.94 1.91 2.748(3) 147.7 1_565
O91 H91 O51 0.95 2.02 2.712(4) 128.1 .
O95 H95 O21 0.93 2.22 2.801(4) 119.8 .

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.060
