# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_cu_kfb1_0m
_database_code_depnum_ccdc_archive 'CCDC 963836'
_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H38 O6, H2 O'
_chemical_formula_sum            'C27 H40 O7'
_chemical_formula_weight         476.59
_chemical_absolute_configuration unk

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   8.1696(8)
_cell_length_b                   11.5686(9)
_cell_length_c                   13.0762(8)
_cell_angle_alpha                89.962(4)
_cell_angle_beta                 89.807(2)
_cell_angle_gamma                87.127(4)
_cell_volume                     1234.28(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7337
_cell_measurement_theta_min      3.83
_cell_measurement_theta_max      69.21

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             516
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8247
_exptl_absorpt_correction_T_max  0.9499
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9504
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         67.49
_reflns_number_total             4501
_reflns_number_gt                4238
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 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)+(0.1480P)²+0.6441P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(3)
_refine_ls_number_reflns         4501
_refine_ls_number_parameters     627
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.1976
_refine_ls_wR_factor_gt          0.1913
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.086
_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
O1S O 0.3917(5) 0.3470(3) 0.0175(3) 0.0349(10) Uani 1 1 d . . .
O24 O 1.4368(5) 1.2330(3) 1.2188(3) 0.0270(9) Uani 1 1 d . . .
O2S O 0.8890(5) 0.1454(3) 0.5178(3) 0.0362(10) Uani 1 1 d . . .
O20 O 1.2667(4) 1.1034(3) 1.1594(3) 0.0216(8) Uani 1 1 d . . .
O4 O 0.3608(5) 0.5737(3) 0.9918(3) 0.0265(8) Uani 1 1 d . . .
H4 H 0.3784 0.5054 1.0124 0.040 Uiso 1 1 calc R . .
O3 O 0.5530(5) 0.5227(3) 0.8773(3) 0.0336(10) Uani 1 1 d . . .
O11 O 0.9119(5) 0.7535(4) 0.8649(3) 0.0328(10) Uani 1 1 d . . .
O7 O 0.6389(5) 1.2261(3) 0.8988(3) 0.0228(8) Uani 1 1 d . . .
H7 H 0.6861 1.2378 0.8428 0.034 Uiso 1 1 calc R . .
O3' O 0.7274(5) 0.9688(3) 0.3772(3) 0.0348(10) Uani 1 1 d . . .
O20' O 0.0131(4) 0.3888(3) 0.6594(3) 0.0217(8) Uani 1 1 d . . .
O24' O -0.1544(4) 0.2589(3) 0.7186(3) 0.0268(8) Uani 1 1 d . . .
O11' O 0.3697(5) 0.7374(4) 0.3647(3) 0.0305(9) Uani 1 1 d . . .
O4' O 0.9195(5) 0.9183(3) 0.4915(3) 0.0270(9) Uani 1 1 d . . .
H4' H 0.8934 0.8886 0.5475 0.040 Uiso 1 1 calc R . .
O7' O 0.6422(5) 0.2663(3) 0.3988(3) 0.0241(8) Uani 1 1 d . . .
H7' H 0.5913 0.2565 0.3441 0.036 Uiso 1 1 calc R . .
C24 C 1.3521(6) 1.1489(5) 1.2350(4) 0.0242(12) Uani 1 1 d . . .
C20 C 1.1754(6) 1.0046(4) 1.1977(4) 0.0206(11) Uani 1 1 d . . .
C17 C 1.0000(6) 1.0147(4) 1.1576(4) 0.0188(10) Uani 1 1 d . . .
H17 H 0.9375 0.9596 1.1997 0.023 Uiso 1 1 calc R . .
C13 C 0.9585(6) 0.9873(4) 1.0441(4) 0.0179(10) Uani 1 1 d . . .
C14 C 0.7778(6) 1.0377(4) 1.0399(4) 0.0190(10) Uani 1 1 d . . .
C8 C 0.7019(6) 1.0216(4) 0.9332(4) 0.0188(11) Uani 1 1 d . . .
C9 C 0.7268(7) 0.9182(4) 0.8828(4) 0.0200(10) Uani 1 1 d . . .
C10 C 0.6215(7) 0.8809(4) 0.7919(4) 0.0219(11) Uani 1 1 d . . .
C1 C 0.5693(6) 0.7537(4) 0.8062(4) 0.0222(11) Uani 1 1 d . . .
H1A H 0.4931 0.7359 0.7503 0.027 Uiso 1 1 calc R . .
H1B H 0.6680 0.7013 0.7983 0.027 Uiso 1 1 calc R . .
C2 C 0.4885(7) 0.7263(5) 0.9062(4) 0.0268(12) Uani 1 1 d . . .
H2A H 0.3787 0.7664 0.9089 0.032 Uiso 1 1 calc R . .
H2B H 0.5543 0.7563 0.9629 0.032 Uiso 1 1 calc R . .
C3 C 0.4707(7) 0.5976(5) 0.9215(4) 0.0251(12) Uani 1 1 d . . .
C22 C 1.1814(6) 1.0179(5) 1.3153(4) 0.0224(11) Uani 1 1 d . . .
H22A H 1.0821 1.0611 1.3413 0.027 Uiso 1 1 calc R . .
H22B H 1.1913 0.9414 1.3494 0.027 Uiso 1 1 calc R . .
C23 C 1.3359(7) 1.0864(5) 1.3326(4) 0.0292(13) Uani 1 1 d . . .
H23A H 1.3207 1.1409 1.3906 0.035 Uiso 1 1 calc R . .
H23B H 1.4331 1.0340 1.3456 0.035 Uiso 1 1 calc R . .
C16 C 0.9126(7) 1.1359(5) 1.1750(4) 0.0243(11) Uani 1 1 d . . .
H16A H 0.8496 1.1366 1.2398 0.029 Uiso 1 1 calc R . .
H16B H 0.9944 1.1960 1.1789 0.029 Uiso 1 1 calc R . .
C15 C 0.7968(6) 1.1600(4) 1.0840(4) 0.0204(10) Uani 1 1 d . . .
H15A H 0.8460 1.2115 1.0332 0.024 Uiso 1 1 calc R . .
H15B H 0.6900 1.1952 1.1069 0.024 Uiso 1 1 calc R . .
C7 C 0.5748(6) 1.1118(4) 0.8985(4) 0.0218(11) Uani 1 1 d . . .
H7A H 0.4830 1.1125 0.9493 0.026 Uiso 1 1 calc R . .
C6 C 0.5031(6) 1.0874(4) 0.7956(4) 0.0229(11) Uani 1 1 d . . .
H6A H 0.5829 1.1055 0.7415 0.028 Uiso 1 1 calc R . .
H6B H 0.4029 1.1377 0.7853 0.028 Uiso 1 1 calc R . .
C5 C 0.4604(6) 0.9600(4) 0.7868(4) 0.0214(11) Uani 1 1 d . . .
H5 H 0.3962 0.9425 0.8497 0.026 Uiso 1 1 calc R . .
C4 C 0.3480(7) 0.9409(5) 0.6973(5) 0.0279(12) Uani 1 1 d . . .
C28 C 0.2147(7) 0.8818(5) 0.7095(5) 0.0305(13) Uani 1 1 d . . .
H28A H 0.1404 0.8749 0.6544 0.037 Uiso 1 1 calc R . .
H28B H 0.1935 0.8463 0.7734 0.037 Uiso 1 1 calc R . .
C29 C 0.3801(8) 0.9965(6) 0.5964(5) 0.0376(14) Uani 1 1 d . . .
H29A H 0.4814 0.9618 0.5667 0.056 Uiso 1 1 calc R . .
H29B H 0.3915 1.0796 0.6062 0.056 Uiso 1 1 calc R . .
H29C H 0.2884 0.9843 0.5501 0.056 Uiso 1 1 calc R . .
C11 C 0.8657(6) 0.8375(4) 0.9166(4) 0.0215(11) Uani 1 1 d . . .
C12 C 0.9571(6) 0.8584(4) 1.0159(4) 0.0219(11) Uani 1 1 d . . .
H12A H 1.0715 0.8269 1.0089 0.026 Uiso 1 1 calc R . .
H12B H 0.9049 0.8160 1.0720 0.026 Uiso 1 1 calc R . .
C18 C 1.0683(6) 1.0487(5) 0.9689(4) 0.0223(11) Uani 1 1 d . . .
H18A H 1.1736 1.0048 0.9625 0.033 Uiso 1 1 calc R . .
H18B H 1.0867 1.1267 0.9941 0.033 Uiso 1 1 calc R . .
H18C H 1.0150 1.0539 0.9019 0.033 Uiso 1 1 calc R . .
C19 C 0.7210(7) 0.8847(5) 0.6928(4) 0.0257(12) Uani 1 1 d . . .
H19A H 0.7421 0.9652 0.6761 0.039 Uiso 1 1 calc R . .
H19B H 0.6592 0.8509 0.6371 0.039 Uiso 1 1 calc R . .
H19C H 0.8254 0.8404 0.7016 0.039 Uiso 1 1 calc R . .
C30 C 0.6588(6) 0.9760(5) 1.1107(4) 0.0210(11) Uani 1 1 d . . .
H30A H 0.6915 0.9861 1.1821 0.032 Uiso 1 1 calc R . .
H30B H 0.6620 0.8933 1.0942 0.032 Uiso 1 1 calc R . .
H30C H 0.5473 1.0094 1.1010 0.032 Uiso 1 1 calc R . .
C21 C 1.2683(7) 0.8932(4) 1.1658(4) 0.0238(11) Uani 1 1 d . . .
H21A H 1.2959 0.8971 1.0929 0.036 Uiso 1 1 calc R . .
H21B H 1.1996 0.8275 1.1780 0.036 Uiso 1 1 calc R . .
H21C H 1.3691 0.8833 1.2059 0.036 Uiso 1 1 calc R . .
C3' C 0.8081(7) 0.8960(5) 0.4212(4) 0.0227(12) Uani 1 1 d . . .
C2' C 0.7910(7) 0.7658(4) 0.4060(4) 0.0243(11) Uani 1 1 d . . .
H2'1 H 0.9010 0.7259 0.4082 0.029 Uiso 1 1 calc R . .
H2'2 H 0.7254 0.7355 0.4630 0.029 Uiso 1 1 calc R . .
C1' C 0.7103(6) 0.7385(4) 0.3063(4) 0.0208(11) Uani 1 1 d . . .
H1'1 H 0.7864 0.7565 0.2501 0.025 Uiso 1 1 calc R . .
H1'2 H 0.6114 0.7909 0.2988 0.025 Uiso 1 1 calc R . .
C10' C 0.6587(6) 0.6121(4) 0.2922(4) 0.0209(11) Uani 1 1 d . . .
C9' C 0.5546(6) 0.5722(5) 0.3832(4) 0.0223(11) Uani 1 1 d . . .
C11' C 0.4124(6) 0.6558(4) 0.4160(4) 0.0211(11) Uani 1 1 d . . .
C12' C 0.3234(6) 0.6334(5) 0.5148(4) 0.0235(11) Uani 1 1 d . . .
H12C H 0.2087 0.6644 0.5086 0.028 Uiso 1 1 calc R . .
H12D H 0.3754 0.6764 0.5704 0.028 Uiso 1 1 calc R . .
C13' C 0.3224(6) 0.5058(4) 0.5447(4) 0.0186(11) Uani 1 1 d . . .
C17' C 0.2808(6) 0.4781(4) 0.6580(4) 0.0202(11) Uani 1 1 d . . .
H17' H 0.3431 0.5331 0.7000 0.024 Uiso 1 1 calc R . .
C20' C 0.1046(6) 0.4887(4) 0.6977(4) 0.0221(11) Uani 1 1 d . . .
C24' C -0.0734(6) 0.3420(4) 0.7346(4) 0.0211(11) Uani 1 1 d . . .
C8' C 0.5780(6) 0.4724(4) 0.4336(4) 0.0199(11) Uani 1 1 d . . .
C14' C 0.5026(6) 0.4543(4) 0.5390(4) 0.0183(10) Uani 1 1 d . . .
C30' C 0.6223(6) 0.5159(5) 0.6111(4) 0.0227(11) Uani 1 1 d . . .
H30D H 0.7338 0.4825 0.6013 0.034 Uiso 1 1 calc R . .
H30E H 0.5887 0.5054 0.6824 0.034 Uiso 1 1 calc R . .
H30F H 0.6197 0.5988 0.5950 0.034 Uiso 1 1 calc R . .
C15' C 0.4854(6) 0.3327(4) 0.5849(4) 0.0212(11) Uani 1 1 d . . .
H15C H 0.4383 0.2797 0.5346 0.025 Uiso 1 1 calc R . .
H15D H 0.5926 0.2990 0.6083 0.025 Uiso 1 1 calc R . .
C16' C 0.3680(6) 0.3559(4) 0.6753(4) 0.0217(11) Uani 1 1 d . . .
H16C H 0.4297 0.3547 0.7404 0.026 Uiso 1 1 calc R . .
H16D H 0.2860 0.2958 0.6786 0.026 Uiso 1 1 calc R . .
C7' C 0.7068(6) 0.3798(4) 0.3990(4) 0.0204(11) Uani 1 1 d . . .
H7'1 H 0.7987 0.3789 0.4494 0.025 Uiso 1 1 calc R . .
C6' C 0.7777(6) 0.4050(4) 0.2948(4) 0.0224(11) Uani 1 1 d . . .
H6'1 H 0.6974 0.3873 0.2412 0.027 Uiso 1 1 calc R . .
H6'2 H 0.8780 0.3550 0.2833 0.027 Uiso 1 1 calc R . .
C5' C 0.8195(6) 0.5327(5) 0.2872(4) 0.0224(11) Uani 1 1 d . . .
H5' H 0.8833 0.5498 0.3501 0.027 Uiso 1 1 calc R . .
C4' C 0.9328(7) 0.5515(5) 0.1970(4) 0.0238(11) Uani 1 1 d . . .
C29' C 0.9005(9) 0.4942(6) 0.0956(5) 0.0398(16) Uani 1 1 d . . .
H29D H 0.8037 0.5323 0.0637 0.060 Uiso 1 1 calc R . .
H29E H 0.8813 0.4122 0.1068 0.060 Uiso 1 1 calc R . .
H29F H 0.9956 0.5011 0.0506 0.060 Uiso 1 1 calc R . .
C28' C 1.0656(8) 0.6093(5) 0.2094(5) 0.0327(14) Uani 1 1 d . . .
H28C H 1.1414 0.6153 0.1547 0.039 Uiso 1 1 calc R . .
H28D H 1.0858 0.6453 0.2732 0.039 Uiso 1 1 calc R . .
C19' C 0.5599(7) 0.6083(5) 0.1933(4) 0.0266(12) Uani 1 1 d . . .
H19D H 0.5368 0.5279 0.1776 0.040 Uiso 1 1 calc R . .
H19E H 0.6232 0.6405 0.1372 0.040 Uiso 1 1 calc R . .
H19F H 0.4566 0.6541 0.2017 0.040 Uiso 1 1 calc R . .
C18' C 0.2115(6) 0.4430(5) 0.4693(4) 0.0233(11) Uani 1 1 d . . .
H18D H 0.1013 0.4806 0.4701 0.035 Uiso 1 1 calc R . .
H18E H 0.2054 0.3619 0.4899 0.035 Uiso 1 1 calc R . .
H18F H 0.2575 0.4468 0.4002 0.035 Uiso 1 1 calc R . .
C21' C 0.0123(6) 0.5977(4) 0.6668(4) 0.0230(11) Uani 1 1 d . . .
H21D H -0.0068 0.5968 0.5929 0.035 Uiso 1 1 calc R . .
H21E H 0.0763 0.6643 0.6843 0.035 Uiso 1 1 calc R . .
H21F H -0.0931 0.6036 0.7029 0.035 Uiso 1 1 calc R . .
C22' C 0.1004(6) 0.4727(5) 0.8152(4) 0.0243(12) Uani 1 1 d . . .
H22C H 0.1992 0.4278 0.8393 0.029 Uiso 1 1 calc R . .
H22D H 0.0929 0.5484 0.8506 0.029 Uiso 1 1 calc R . .
C23' C -0.0532(7) 0.4066(5) 0.8331(4) 0.0260(12) Uani 1 1 d . . .
H23C H -0.0387 0.3524 0.8914 0.031 Uiso 1 1 calc R . .
H23D H -0.1492 0.4601 0.8467 0.031 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
O24 C24 1.240(7) . ?
O20 C24 1.335(7) . ?
O20 C20 1.482(6) . ?
O4 C3 1.321(7) . ?
O4 H4 0.8400 . ?
O3 C3 1.216(7) . ?
O11 C11 1.226(6) . ?
O7 C7 1.447(6) . ?
O7 H7 0.8400 . ?
O3' C3' 1.193(7) . ?
O20' C24' 1.339(6) . ?
O20' C20' 1.495(6) . ?
O24' C24' 1.213(6) . ?
O11' C11' 1.197(7) . ?
O4' C3' 1.330(7) . ?
O4' H4' 0.8400 . ?
O7' C7' 1.439(6) . ?
O7' H7' 0.8400 . ?
C24 C23 1.475(8) . ?
C20 C21 1.520(7) . ?
C20 C17 1.527(7) . ?
C20 C22 1.547(7) . ?
C17 C16 1.558(6) . ?
C17 C13 1.561(7) . ?
C17 H17 1.0000 . ?
C13 C18 1.527(7) . ?
C13 C12 1.537(6) . ?
C13 C14 1.561(7) . ?
C14 C30 1.541(7) . ?
C14 C15 1.542(7) . ?
C14 C8 1.544(7) . ?
C8 C9 1.372(7) . ?
C8 C7 1.506(8) . ?
C9 C11 1.501(8) . ?
C9 C10 1.544(8) . ?
C10 C19 1.530(7) . ?
C10 C1 1.563(7) . ?
C10 C5 1.567(7) . ?
C1 C2 1.504(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.516(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C22 C23 1.542(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C16 C15 1.540(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C7 C6 1.502(8) . ?
C7 H7A 1.0000 . ?
C6 C5 1.536(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 C4 1.514(8) . ?
C5 H5 1.0000 . ?
C4 C28 1.323(9) . ?
C4 C29 1.495(9) . ?
C28 H28A 0.9500 . ?
C28 H28B 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C11 C12 1.525(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C3' C2' 1.533(7) . ?
C2' C1' 1.504(8) . ?
C2' H2'1 0.9900 . ?
C2' H2'2 0.9900 . ?
C1' C10' 1.554(7) . ?
C1' H1'1 0.9900 . ?
C1' H1'2 0.9900 . ?
C10' C19' 1.528(8) . ?
C10' C9' 1.544(8) . ?
C10' C5' 1.566(7) . ?
C9' C8' 1.335(8) . ?
C9' C11' 1.533(7) . ?
C11' C12' 1.508(8) . ?
C12' C13' 1.528(7) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C13' C18' 1.547(7) . ?
C13' C17' 1.555(7) . ?
C13' C14' 1.562(6) . ?
C17' C20' 1.528(7) . ?
C17' C16' 1.568(7) . ?
C17' H17' 1.0000 . ?
C20' C21' 1.493(8) . ?
C20' C22' 1.547(8) . ?
C24' C23' 1.503(7) . ?
C8' C14' 1.526(7) . ?
C8' C7' 1.531(7) . ?
C14' C15' 1.542(8) . ?
C14' C30' 1.560(7) . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C15' C16' 1.535(7) . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C7' C6' 1.513(7) . ?
C7' H7'1 1.0000 . ?
C6' C5' 1.536(7) . ?
C6' H6'1 0.9900 . ?
C6' H6'2 0.9900 . ?
C5' C4' 1.519(7) . ?
C5' H5' 1.0000 . ?
C4' C28' 1.314(9) . ?
C4' C29' 1.513(8) . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C28' H28C 0.9500 . ?
C28' H28D 0.9500 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' C23' 1.520(7) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 O20 C20 110.3(4) . . ?
C3 O4 H4 109.5 . . ?
C7 O7 H7 109.5 . . ?
C24' O20' C20' 111.1(4) . . ?
C3' O4' H4' 109.5 . . ?
C7' O7' H7' 109.5 . . ?
O24 C24 O20 120.5(5) . . ?
O24 C24 C23 126.7(5) . . ?
O20 C24 C23 112.8(5) . . ?
O20 C20 C21 108.2(4) . . ?
O20 C20 C17 109.4(4) . . ?
C21 C20 C17 113.4(4) . . ?
O20 C20 C22 103.8(4) . . ?
C21 C20 C22 109.8(4) . . ?
C17 C20 C22 111.8(4) . . ?
C20 C17 C16 113.9(4) . . ?
C20 C17 C13 121.8(4) . . ?
C16 C17 C13 103.1(4) . . ?
C20 C17 H17 105.6 . . ?
C16 C17 H17 105.6 . . ?
C13 C17 H17 105.6 . . ?
C18 C13 C12 109.3(4) . . ?
C18 C13 C17 112.2(4) . . ?
C12 C13 C17 116.0(4) . . ?
C18 C13 C14 111.6(4) . . ?
C12 C13 C14 107.5(4) . . ?
C17 C13 C14 99.8(4) . . ?
C30 C14 C15 107.2(4) . . ?
C30 C14 C8 102.7(4) . . ?
C15 C14 C8 120.6(4) . . ?
C30 C14 C13 114.3(4) . . ?
C15 C14 C13 101.1(4) . . ?
C8 C14 C13 111.5(4) . . ?
C9 C8 C7 121.7(5) . . ?
C9 C8 C14 119.8(5) . . ?
C7 C8 C14 117.3(4) . . ?
C8 C9 C11 118.3(5) . . ?
C8 C9 C10 123.7(5) . . ?
C11 C9 C10 118.0(4) . . ?
C19 C10 C9 109.9(4) . . ?
C19 C10 C1 107.3(4) . . ?
C9 C10 C1 110.8(4) . . ?
C19 C10 C5 112.1(4) . . ?
C9 C10 C5 109.5(4) . . ?
C1 C10 C5 107.1(4) . . ?
C2 C1 C10 116.4(4) . . ?
C2 C1 H1A 108.2 . . ?
C10 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
C10 C1 H1B 108.2 . . ?
H1A C1 H1B 107.3 . . ?
C1 C2 C3 112.7(4) . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
O3 C3 O4 122.4(5) . . ?
O3 C3 C2 124.1(5) . . ?
O4 C3 C2 113.4(4) . . ?
C23 C22 C20 103.3(4) . . ?
C23 C22 H22A 111.1 . . ?
C20 C22 H22A 111.1 . . ?
C23 C22 H22B 111.1 . . ?
C20 C22 H22B 111.1 . . ?
H22A C22 H22B 109.1 . . ?
C24 C23 C22 102.6(5) . . ?
C24 C23 H23A 111.2 . . ?
C22 C23 H23A 111.2 . . ?
C24 C23 H23B 111.2 . . ?
C22 C23 H23B 111.2 . . ?
H23A C23 H23B 109.2 . . ?
C15 C16 C17 107.5(4) . . ?
C15 C16 H16A 110.2 . . ?
C17 C16 H16A 110.2 . . ?
C15 C16 H16B 110.2 . . ?
C17 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C16 C15 C14 102.3(4) . . ?
C16 C15 H15A 111.3 . . ?
C14 C15 H15A 111.3 . . ?
C16 C15 H15B 111.3 . . ?
C14 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
O7 C7 C6 109.8(4) . . ?
O7 C7 C8 111.3(4) . . ?
C6 C7 C8 113.8(4) . . ?
O7 C7 H7A 107.2 . . ?
C6 C7 H7A 107.2 . . ?
C8 C7 H7A 107.2 . . ?
C7 C6 C5 111.0(4) . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C4 C5 C6 111.6(5) . . ?
C4 C5 C10 116.6(4) . . ?
C6 C5 C10 109.5(4) . . ?
C4 C5 H5 106.2 . . ?
C6 C5 H5 106.2 . . ?
C10 C5 H5 106.2 . . ?
C28 C4 C29 119.5(6) . . ?
C28 C4 C5 120.3(5) . . ?
C29 C4 C5 120.0(5) . . ?
C4 C28 H28A 120.0 . . ?
C4 C28 H28B 120.0 . . ?
H28A C28 H28B 120.0 . . ?
C4 C29 H29A 109.5 . . ?
C4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O11 C11 C9 121.5(5) . . ?
O11 C11 C12 117.5(5) . . ?
C9 C11 C12 121.0(4) . . ?
C11 C12 C13 112.7(5) . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3' C3' O4' 123.9(5) . . ?
O3' C3' C2' 123.8(5) . . ?
O4' C3' C2' 112.3(5) . . ?
C1' C2' C3' 112.5(5) . . ?
C1' C2' H2'1 109.1 . . ?
C3' C2' H2'1 109.1 . . ?
C1' C2' H2'2 109.1 . . ?
C3' C2' H2'2 109.1 . . ?
H2'1 C2' H2'2 107.8 . . ?
C2' C1' C10' 116.4(4) . . ?
C2' C1' H1'1 108.2 . . ?
C10' C1' H1'1 108.2 . . ?
C2' C1' H1'2 108.2 . . ?
C10' C1' H1'2 108.2 . . ?
H1'1 C1' H1'2 107.3 . . ?
C19' C10' C9' 110.1(4) . . ?
C19' C10' C1' 107.3(4) . . ?
C9' C10' C1' 111.6(4) . . ?
C19' C10' C5' 112.3(4) . . ?
C9' C10' C5' 108.3(4) . . ?
C1' C10' C5' 107.3(4) . . ?
C8' C9' C11' 118.6(5) . . ?
C8' C9' C10' 125.5(5) . . ?
C11' C9' C10' 115.9(5) . . ?
O11' C11' C12' 119.4(5) . . ?
O11' C11' C9' 121.5(5) . . ?
C12' C11' C9' 119.1(4) . . ?
C11' C12' C13' 114.2(4) . . ?
C11' C12' H12C 108.7 . . ?
C13' C12' H12C 108.7 . . ?
C11' C12' H12D 108.7 . . ?
C13' C12' H12D 108.7 . . ?
H12C C12' H12D 107.6 . . ?
C12' C13' C18' 108.8(5) . . ?
C12' C13' C17' 117.0(4) . . ?
C18' C13' C17' 111.9(4) . . ?
C12' C13' C14' 107.9(4) . . ?
C18' C13' C14' 110.8(4) . . ?
C17' C13' C14' 100.1(4) . . ?
C20' C17' C13' 121.3(4) . . ?
C20' C17' C16' 114.0(4) . . ?
C13' C17' C16' 103.3(4) . . ?
C20' C17' H17' 105.7 . . ?
C13' C17' H17' 105.7 . . ?
C16' C17' H17' 105.7 . . ?
C21' C20' O20' 108.1(4) . . ?
C21' C20' C17' 114.2(5) . . ?
O20' C20' C17' 109.3(4) . . ?
C21' C20' C22' 111.0(4) . . ?
O20' C20' C22' 103.2(4) . . ?
C17' C20' C22' 110.6(5) . . ?
O24' C24' O20' 120.8(4) . . ?
O24' C24' C23' 128.5(5) . . ?
O20' C24' C23' 110.7(4) . . ?
C9' C8' C14' 121.5(4) . . ?
C9' C8' C7' 121.6(5) . . ?
C14' C8' C7' 115.8(4) . . ?
C8' C14' C15' 122.1(4) . . ?
C8' C14' C30' 102.6(4) . . ?
C15' C14' C30' 105.6(4) . . ?
C8' C14' C13' 111.6(4) . . ?
C15' C14' C13' 101.7(4) . . ?
C30' C14' C13' 113.5(4) . . ?
C14' C30' H30D 109.5 . . ?
C14' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C14' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C16' C15' C14' 102.9(4) . . ?
C16' C15' H15C 111.2 . . ?
C14' C15' H15C 111.2 . . ?
C16' C15' H15D 111.2 . . ?
C14' C15' H15D 111.2 . . ?
H15C C15' H15D 109.1 . . ?
C15' C16' C17' 107.3(4) . . ?
C15' C16' H16C 110.3 . . ?
C17' C16' H16C 110.3 . . ?
C15' C16' H16D 110.3 . . ?
C17' C16' H16D 110.3 . . ?
H16C C16' H16D 108.5 . . ?
O7' C7' C6' 109.5(4) . . ?
O7' C7' C8' 111.6(4) . . ?
C6' C7' C8' 112.7(4) . . ?
O7' C7' H7'1 107.6 . . ?
C6' C7' H7'1 107.6 . . ?
C8' C7' H7'1 107.6 . . ?
C7' C6' C5' 110.3(4) . . ?
C7' C6' H6'1 109.6 . . ?
C5' C6' H6'1 109.6 . . ?
C7' C6' H6'2 109.6 . . ?
C5' C6' H6'2 109.6 . . ?
H6'1 C6' H6'2 108.1 . . ?
C4' C5' C6' 110.6(4) . . ?
C4' C5' C10' 116.5(5) . . ?
C6' C5' C10' 110.0(4) . . ?
C4' C5' H5' 106.4 . . ?
C6' C5' H5' 106.4 . . ?
C10' C5' H5' 106.4 . . ?
C28' C4' C29' 120.1(5) . . ?
C28' C4' C5' 120.0(5) . . ?
C29' C4' C5' 119.7(5) . . ?
C4' C29' H29D 109.5 . . ?
C4' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C4' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C4' C28' H28C 120.0 . . ?
C4' C28' H28D 120.0 . . ?
H28C C28' H28D 120.0 . . ?
C10' C19' H19D 109.5 . . ?
C10' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C10' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C13' C18' H18D 109.5 . . ?
C13' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C13' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C20' C21' H21D 109.5 . . ?
C20' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C20' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C23' C22' C20' 103.6(4) . . ?
C23' C22' H22C 111.1 . . ?
C20' C22' H22C 111.1 . . ?
C23' C22' H22D 111.1 . . ?
C20' C22' H22D 111.1 . . ?
H22C C22' H22D 109.0 . . ?
C24' C23' C22' 103.6(4) . . ?
C24' C23' H23C 111.0 . . ?
C22' C23' H23C 111.0 . . ?
C24' C23' H23D 111.0 . . ?
C22' C23' H23D 111.0 . . ?
H23C C23' H23D 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 O20 C24 O24 -179.8(4) . . . . ?
C20 O20 C24 C23 1.9(5) . . . . ?
C24 O20 C20 C21 -101.7(5) . . . . ?
C24 O20 C20 C17 134.4(4) . . . . ?
C24 O20 C20 C22 15.0(5) . . . . ?
O20 C20 C17 C16 -50.0(5) . . . . ?
C21 C20 C17 C16 -170.9(4) . . . . ?
C22 C20 C17 C16 64.3(6) . . . . ?
O20 C20 C17 C13 74.4(5) . . . . ?
C21 C20 C17 C13 -46.5(7) . . . . ?
C22 C20 C17 C13 -171.2(4) . . . . ?
C20 C17 C13 C18 -49.3(6) . . . . ?
C16 C17 C13 C18 79.9(5) . . . . ?
C20 C17 C13 C12 77.2(6) . . . . ?
C16 C17 C13 C12 -153.6(4) . . . . ?
C20 C17 C13 C14 -167.7(4) . . . . ?
C16 C17 C13 C14 -38.4(5) . . . . ?
C18 C13 C14 C30 177.5(4) . . . . ?
C12 C13 C14 C30 57.7(5) . . . . ?
C17 C13 C14 C30 -63.7(5) . . . . ?
C18 C13 C14 C15 -67.7(5) . . . . ?
C12 C13 C14 C15 172.4(4) . . . . ?
C17 C13 C14 C15 51.0(5) . . . . ?
C18 C13 C14 C8 61.6(5) . . . . ?
C12 C13 C14 C8 -58.2(5) . . . . ?
C17 C13 C14 C8 -179.6(4) . . . . ?
C30 C14 C8 C9 -79.4(5) . . . . ?
C15 C14 C8 C9 161.7(5) . . . . ?
C13 C14 C8 C9 43.4(6) . . . . ?
C30 C14 C8 C7 88.2(5) . . . . ?
C15 C14 C8 C7 -30.8(6) . . . . ?
C13 C14 C8 C7 -149.0(4) . . . . ?
C7 C8 C9 C11 174.7(4) . . . . ?
C14 C8 C9 C11 -18.3(7) . . . . ?
C7 C8 C9 C10 -4.3(8) . . . . ?
C14 C8 C9 C10 162.7(4) . . . . ?
C8 C9 C10 C19 108.5(5) . . . . ?
C11 C9 C10 C19 -70.5(6) . . . . ?
C8 C9 C10 C1 -133.1(5) . . . . ?
C11 C9 C10 C1 47.9(6) . . . . ?
C8 C9 C10 C5 -15.2(7) . . . . ?
C11 C9 C10 C5 165.9(4) . . . . ?
C19 C10 C1 C2 172.3(5) . . . . ?
C9 C10 C1 C2 52.3(6) . . . . ?
C5 C10 C1 C2 -67.1(6) . . . . ?
C10 C1 C2 C3 -169.4(5) . . . . ?
C1 C2 C3 O3 21.5(8) . . . . ?
C1 C2 C3 O4 -161.4(5) . . . . ?
O20 C20 C22 C23 -24.8(5) . . . . ?
C21 C20 C22 C23 90.8(5) . . . . ?
C17 C20 C22 C23 -142.5(5) . . . . ?
O24 C24 C23 C22 163.9(5) . . . . ?
O20 C24 C23 C22 -17.9(6) . . . . ?
C20 C22 C23 C24 25.4(5) . . . . ?
C20 C17 C16 C15 146.4(5) . . . . ?
C13 C17 C16 C15 12.5(5) . . . . ?
C17 C16 C15 C14 19.0(5) . . . . ?
C30 C14 C15 C16 76.7(5) . . . . ?
C8 C14 C15 C16 -166.6(4) . . . . ?
C13 C14 C15 C16 -43.2(5) . . . . ?
C9 C8 C7 O7 -135.3(5) . . . . ?
C14 C8 C7 O7 57.4(6) . . . . ?
C9 C8 C7 C6 -10.6(7) . . . . ?
C14 C8 C7 C6 -178.0(4) . . . . ?
O7 C7 C6 C5 170.5(4) . . . . ?
C8 C7 C6 C5 44.9(6) . . . . ?
C7 C6 C5 C4 164.6(4) . . . . ?
C7 C6 C5 C10 -64.9(5) . . . . ?
C19 C10 C5 C4 53.4(6) . . . . ?
C9 C10 C5 C4 175.7(4) . . . . ?
C1 C10 C5 C4 -64.1(6) . . . . ?
C19 C10 C5 C6 -74.3(5) . . . . ?
C9 C10 C5 C6 48.0(5) . . . . ?
C1 C10 C5 C6 168.1(4) . . . . ?
C6 C5 C4 C28 -131.7(6) . . . . ?
C10 C5 C4 C28 101.6(6) . . . . ?
C6 C5 C4 C29 43.7(7) . . . . ?
C10 C5 C4 C29 -83.1(6) . . . . ?
C8 C9 C11 O11 -167.6(5) . . . . ?
C10 C9 C11 O11 11.4(7) . . . . ?
C8 C9 C11 C12 11.2(7) . . . . ?
C10 C9 C11 C12 -169.8(4) . . . . ?
O11 C11 C12 C13 149.6(5) . . . . ?
C9 C11 C12 C13 -29.3(7) . . . . ?
C18 C13 C12 C11 -70.1(5) . . . . ?
C17 C13 C12 C11 161.9(4) . . . . ?
C14 C13 C12 C11 51.3(5) . . . . ?
O3' C3' C2' C1' 20.8(7) . . . . ?
O4' C3' C2' C1' -161.2(4) . . . . ?
C3' C2' C1' C10' -169.3(4) . . . . ?
C2' C1' C10' C19' 172.5(4) . . . . ?
C2' C1' C10' C9' 51.8(6) . . . . ?
C2' C1' C10' C5' -66.6(5) . . . . ?
C19' C10' C9' C8' 108.9(6) . . . . ?
C1' C10' C9' C8' -132.1(5) . . . . ?
C5' C10' C9' C8' -14.2(7) . . . . ?
C19' C10' C9' C11' -70.6(5) . . . . ?
C1' C10' C9' C11' 48.4(6) . . . . ?
C5' C10' C9' C11' 166.3(4) . . . . ?
C8' C9' C11' O11' -168.3(5) . . . . ?
C10' C9' C11' O11' 11.2(7) . . . . ?
C8' C9' C11' C12' 10.9(7) . . . . ?
C10' C9' C11' C12' -169.5(5) . . . . ?
O11' C11' C12' C13' 150.2(5) . . . . ?
C9' C11' C12' C13' -29.1(7) . . . . ?
C11' C12' C13' C18' -69.7(5) . . . . ?
C11' C12' C13' C17' 162.3(4) . . . . ?
C11' C12' C13' C14' 50.5(6) . . . . ?
C12' C13' C17' C20' 76.7(6) . . . . ?
C18' C13' C17' C20' -49.8(6) . . . . ?
C14' C13' C17' C20' -167.2(4) . . . . ?
C12' C13' C17' C16' -154.1(4) . . . . ?
C18' C13' C17' C16' 79.4(5) . . . . ?
C14' C13' C17' C16' -38.0(5) . . . . ?
C24' O20' C20' C21' -101.4(5) . . . . ?
C24' O20' C20' C17' 133.8(4) . . . . ?
C24' O20' C20' C22' 16.2(5) . . . . ?
C13' C17' C20' C21' -46.3(6) . . . . ?
C16' C17' C20' C21' -170.7(4) . . . . ?
C13' C17' C20' O20' 74.8(6) . . . . ?
C16' C17' C20' O20' -49.6(6) . . . . ?
C13' C17' C20' C22' -172.3(4) . . . . ?
C16' C17' C20' C22' 63.3(6) . . . . ?
C20' O20' C24' O24' -179.1(5) . . . . ?
C20' O20' C24' C23' 1.1(6) . . . . ?
C11' C9' C8' C14' -17.8(7) . . . . ?
C10' C9' C8' C14' 162.7(5) . . . . ?
C11' C9' C8' C7' 174.2(4) . . . . ?
C10' C9' C8' C7' -5.3(8) . . . . ?
C9' C8' C14' C15' 162.2(5) . . . . ?
C7' C8' C14' C15' -29.2(7) . . . . ?
C9' C8' C14' C30' -80.1(6) . . . . ?
C7' C8' C14' C30' 88.6(5) . . . . ?
C9' C8' C14' C13' 41.8(6) . . . . ?
C7' C8' C14' C13' -149.6(4) . . . . ?
C12' C13' C14' C8' -55.8(5) . . . . ?
C18' C13' C14' C8' 63.2(6) . . . . ?
C17' C13' C14' C8' -178.6(4) . . . . ?
C12' C13' C14' C15' 172.4(4) . . . . ?
C18' C13' C14' C15' -68.6(5) . . . . ?
C17' C13' C14' C15' 49.6(4) . . . . ?
C12' C13' C14' C30' 59.5(6) . . . . ?
C18' C13' C14' C30' 178.4(4) . . . . ?
C17' C13' C14' C30' -63.3(5) . . . . ?
C8' C14' C15' C16' -166.5(4) . . . . ?
C30' C14' C15' C16' 77.3(5) . . . . ?
C13' C14' C15' C16' -41.4(5) . . . . ?
C14' C15' C16' C17' 17.4(5) . . . . ?
C20' C17' C16' C15' 146.8(4) . . . . ?
C13' C17' C16' C15' 13.2(5) . . . . ?
C9' C8' C7' O7' -134.1(5) . . . . ?
C14' C8' C7' O7' 57.3(6) . . . . ?
C9' C8' C7' C6' -10.4(7) . . . . ?
C14' C8' C7' C6' -179.0(4) . . . . ?
O7' C7' C6' C5' 170.0(4) . . . . ?
C8' C7' C6' C5' 45.1(6) . . . . ?
C7' C6' C5' C4' 163.9(4) . . . . ?
C7' C6' C5' C10' -66.0(6) . . . . ?
C19' C10' C5' C4' 53.3(6) . . . . ?
C9' C10' C5' C4' 175.1(4) . . . . ?
C1' C10' C5' C4' -64.3(5) . . . . ?
C19' C10' C5' C6' -73.6(6) . . . . ?
C9' C10' C5' C6' 48.2(5) . . . . ?
C1' C10' C5' C6' 168.8(4) . . . . ?
C6' C5' C4' C28' -131.3(6) . . . . ?
C10' C5' C4' C28' 102.2(6) . . . . ?
C6' C5' C4' C29' 43.2(7) . . . . ?
C10' C5' C4' C29' -83.4(6) . . . . ?
C21' C20' C22' C23' 89.2(5) . . . . ?
O20' C20' C22' C23' -26.3(5) . . . . ?
C17' C20' C22' C23' -143.0(4) . . . . ?
O24' C24' C23' C22' 162.0(5) . . . . ?
O20' C24' C23' C22' -18.3(6) . . . . ?
C20' C22' C23' C24' 26.9(6) . . . . ?

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
O7' H7' O24 0.84 2.10 2.932(5) 172.7 1_444
O7 H7 O24' 0.84 2.10 2.930(5) 169.0 1_665
O4 H4 O1S 0.84 1.83 2.643(5) 162.0 1_556

_diffrn_measured_fraction_theta_max 0.814
_diffrn_reflns_theta_full        67.49
_diffrn_measured_fraction_theta_full 0.814
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.086
####################################################################### 
# 
# 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_cu_kgx6_0m
_database_code_depnum_ccdc_archive 'CCDC 1405439'
_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'sinensine G'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H48 O3, C H4 O'
_chemical_formula_sum            'C31 H52 O4'
_chemical_formula_weight         488.73
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   6.2648(3)
_cell_length_b                   33.5254(16)
_cell_length_c                   6.9559(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.704(2)
_cell_angle_gamma                90.00
_cell_volume                     1391.76(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      3.96
_cell_measurement_theta_max      69.26

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          2.40
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             540
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3365
_exptl_absorpt_correction_T_max  0.8498
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11475
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         69.25
_reflns_number_total             4453
_reflns_number_gt                4442
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 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)+(0.1074P)²+0.5590P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_number_reflns         4453
_refine_ls_number_parameters     328
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1646
_refine_ls_wR_factor_gt          0.1645
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
O3 O 0.8526(4) 0.59953(6) 0.0200(3) 0.0340(5) Uani 1 1 d . . .
H3 H 0.9628 0.6143 0.0258 0.051 Uiso 1 1 calc R . .
O22 O 1.4197(4) 0.22907(7) 0.0524(3) 0.0338(5) Uani 1 1 d . . .
H22 H 1.4228 0.2104 -0.0275 0.051 Uiso 1 1 calc R . .
O24 O 0.8711(3) 0.15791(6) 0.0244(3) 0.0310(5) Uani 1 1 d . . .
H24 H 0.7518 0.1463 0.0227 0.046 Uiso 1 1 calc R . .
O1S O 0.4248(3) 0.14836(6) 0.8649(3) 0.0339(5) Uani 1 1 d . . .
H1S H 0.3582 0.1324 0.9201 0.051 Uiso 1 1 calc R . .
C27 C 0.9107(6) 0.19688(11) 0.5445(5) 0.0426(8) Uani 1 1 d . . .
H27A H 0.8033 0.2185 0.4918 0.064 Uiso 1 1 calc R . .
H27B H 1.0626 0.2079 0.5923 0.064 Uiso 1 1 calc R . .
H27C H 0.8749 0.1837 0.6567 0.064 Uiso 1 1 calc R . .
C25 C 0.8970(5) 0.16690(9) 0.3792(4) 0.0302(6) Uani 1 1 d . . .
C24 C 0.9371(5) 0.18403(8) 0.1928(4) 0.0280(6) Uani 1 1 d . . .
H24A H 0.8463 0.2090 0.1563 0.034 Uiso 1 1 calc R . .
C23 C 1.1825(5) 0.19487(8) 0.2231(4) 0.0270(6) Uani 1 1 d . . .
H23A H 1.2543 0.2022 0.3661 0.032 Uiso 1 1 calc R . .
H23B H 1.2617 0.1712 0.1931 0.032 Uiso 1 1 calc R . .
C22 C 1.2071(5) 0.22951(8) 0.0883(4) 0.0259(5) Uani 1 1 d . . .
H22A H 1.0881 0.2267 -0.0446 0.031 Uiso 1 1 calc R . .
C20 C 1.1761(5) 0.27007(8) 0.1786(4) 0.0254(6) Uani 1 1 d . . .
H20 H 1.0404 0.2682 0.2253 0.030 Uiso 1 1 calc R . .
C17 C 1.1346(5) 0.30403(8) 0.0197(4) 0.0252(5) Uani 1 1 d . . .
H17 H 1.2733 0.3072 -0.0215 0.030 Uiso 1 1 calc R . .
C13 C 1.0708(4) 0.34557(8) 0.0839(4) 0.0235(5) Uani 1 1 d . . .
C14 C 0.9709(5) 0.36642(8) -0.1234(4) 0.0245(6) Uani 1 1 d . . .
C8 C 0.8678(5) 0.40629(8) -0.0977(4) 0.0252(6) Uani 1 1 d . . .
C9 C 0.9974(5) 0.43002(8) 0.0761(4) 0.0254(6) Uani 1 1 d . . .
C10 C 0.9001(5) 0.47117(8) 0.1082(4) 0.0252(6) Uani 1 1 d . . .
C1 C 1.0864(5) 0.49912(9) 0.2281(4) 0.0288(6) Uani 1 1 d . . .
H1A H 1.1426 0.4896 0.3692 0.035 Uiso 1 1 calc R . .
H1B H 1.2122 0.4980 0.1700 0.035 Uiso 1 1 calc R . .
C2 C 1.0097(5) 0.54227(8) 0.2279(5) 0.0310(6) Uani 1 1 d . . .
H2A H 0.8929 0.5439 0.2967 0.037 Uiso 1 1 calc R . .
H2B H 1.1380 0.5589 0.3045 0.037 Uiso 1 1 calc R . .
C3 C 0.9170(5) 0.55848(8) 0.0163(4) 0.0277(6) Uani 1 1 d . . .
H3A H 1.0383 0.5571 -0.0494 0.033 Uiso 1 1 calc R . .
C5 C 0.7872(5) 0.48950(8) -0.1051(4) 0.0265(6) Uani 1 1 d . . .
H5 H 0.9048 0.4885 -0.1752 0.032 Uiso 1 1 calc R . .
C4 C 0.7149(5) 0.53427(8) -0.1142(4) 0.0278(6) Uani 1 1 d . . .
C29 C 0.5068(5) 0.54235(9) -0.0466(5) 0.0328(6) Uani 1 1 d . . .
H29A H 0.4589 0.5701 -0.0771 0.049 Uiso 1 1 calc R . .
H29B H 0.5436 0.5377 0.0990 0.049 Uiso 1 1 calc R . .
H29C H 0.3855 0.5244 -0.1186 0.049 Uiso 1 1 calc R . .
C28 C 0.6621(6) 0.54892(10) -0.3341(5) 0.0384(7) Uani 1 1 d . . .
H28A H 0.5168 0.5383 -0.4148 0.058 Uiso 1 1 calc R . .
H28B H 0.7791 0.5397 -0.3902 0.058 Uiso 1 1 calc R . .
H28C H 0.6568 0.5781 -0.3369 0.058 Uiso 1 1 calc R . .
C6 C 0.5984(5) 0.46225(9) -0.2293(4) 0.0304(6) Uani 1 1 d . . .
H6A H 0.4738 0.4622 -0.1695 0.036 Uiso 1 1 calc R . .
H6B H 0.5403 0.4725 -0.3689 0.036 Uiso 1 1 calc R . .
C7 C 0.6841(5) 0.42027(8) -0.2327(4) 0.0284(6) Uani 1 1 d . . .
H7 H 0.6024 0.4029 -0.3370 0.034 Uiso 1 1 calc R . .
C11 C 1.1779(5) 0.41498(8) 0.2135(4) 0.0264(6) Uani 1 1 d . . .
H11 H 1.2612 0.4322 0.3181 0.032 Uiso 1 1 calc R . .
C12 C 1.2591(5) 0.37209(8) 0.2137(4) 0.0267(6) Uani 1 1 d . . .
H12A H 1.3092 0.3618 0.3537 0.032 Uiso 1 1 calc R . .
H12B H 1.3885 0.3713 0.1601 0.032 Uiso 1 1 calc R . .
C15 C 0.8119(5) 0.33449(9) -0.2464(4) 0.0278(6) Uani 1 1 d . . .
H15A H 0.7864 0.3383 -0.3928 0.033 Uiso 1 1 calc R . .
H15B H 0.6658 0.3352 -0.2191 0.033 Uiso 1 1 calc R . .
C16 C 0.9363(5) 0.29499(9) -0.1727(4) 0.0302(6) Uani 1 1 d . . .
H16A H 0.9932 0.2836 -0.2790 0.036 Uiso 1 1 calc R . .
H16B H 0.8332 0.2754 -0.1414 0.036 Uiso 1 1 calc R . .
C26 C 0.8521(6) 0.12906(11) 0.3942(5) 0.0417(7) Uani 1 1 d . . .
H26A H 0.8439 0.1114 0.2853 0.050 Uiso 1 1 calc R . .
H26B H 0.8278 0.1193 0.5140 0.050 Uiso 1 1 calc R . .
C21 C 1.3777(5) 0.27966(9) 0.3640(5) 0.0325(6) Uani 1 1 d . . .
H21A H 1.4214 0.2557 0.4471 0.049 Uiso 1 1 calc R . .
H21B H 1.3363 0.3007 0.4436 0.049 Uiso 1 1 calc R . .
H21C H 1.5037 0.2887 0.3194 0.049 Uiso 1 1 calc R . .
C30 C 1.1507(5) 0.37555(9) -0.2293(4) 0.0287(6) Uani 1 1 d . . .
H30A H 1.0786 0.3875 -0.3617 0.043 Uiso 1 1 calc R . .
H30B H 1.2255 0.3507 -0.2465 0.043 Uiso 1 1 calc R . .
H30C H 1.2615 0.3942 -0.1465 0.043 Uiso 1 1 calc R . .
C18 C 0.8900(4) 0.34060(9) 0.1918(4) 0.0259(5) Uani 1 1 d . . .
H18A H 0.9593 0.3300 0.3279 0.039 Uiso 1 1 calc R . .
H18B H 0.7743 0.3221 0.1151 0.039 Uiso 1 1 calc R . .
H18C H 0.8219 0.3666 0.2009 0.039 Uiso 1 1 calc R . .
C19 C 0.7349(5) 0.46253(9) 0.2289(4) 0.0292(6) Uani 1 1 d . . .
H19A H 0.8119 0.4475 0.3512 0.044 Uiso 1 1 calc R . .
H19B H 0.6085 0.4468 0.1456 0.044 Uiso 1 1 calc R . .
H19C H 0.6795 0.4878 0.2665 0.044 Uiso 1 1 calc R . .
C1S C 0.4408(6) 0.13152(12) 0.6836(5) 0.0433(8) Uani 1 1 d . . .
H1S1 H 0.5039 0.1512 0.6120 0.065 Uiso 1 1 calc R . .
H1S2 H 0.2913 0.1236 0.5984 0.065 Uiso 1 1 calc R . .
H1S3 H 0.5383 0.1080 0.7147 0.065 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
O3 C3 1.437(3) . ?
O3 H3 0.8400 . ?
O22 C22 1.428(3) . ?
O22 H22 0.8400 . ?
O24 C24 1.419(3) . ?
O24 H24 0.8400 . ?
O1S C1S 1.412(4) . ?
O1S H1S 0.8400 . ?
C27 C25 1.510(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 C26 1.311(5) . ?
C25 C24 1.507(4) . ?
C24 C23 1.531(4) . ?
C24 H24A 1.0000 . ?
C23 C22 1.529(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C22 C20 1.534(4) . ?
C22 H22A 1.0000 . ?
C20 C21 1.540(4) . ?
C20 C17 1.552(4) . ?
C20 H20 1.0000 . ?
C17 C13 1.551(4) . ?
C17 C16 1.554(4) . ?
C17 H17 1.0000 . ?
C13 C12 1.533(4) . ?
C13 C18 1.547(3) . ?
C13 C14 1.552(4) . ?
C14 C8 1.519(4) . ?
C14 C15 1.533(4) . ?
C14 C30 1.552(4) . ?
C8 C7 1.330(4) . ?
C8 C9 1.468(4) . ?
C9 C11 1.338(4) . ?
C9 C10 1.551(4) . ?
C10 C1 1.531(4) . ?
C10 C19 1.546(4) . ?
C10 C5 1.563(4) . ?
C1 C2 1.524(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.510(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.545(4) . ?
C3 H3A 1.0000 . ?
C5 C6 1.535(4) . ?
C5 C4 1.564(4) . ?
C5 H5 1.0000 . ?
C4 C29 1.538(4) . ?
C4 C28 1.544(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C6 C7 1.509(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 0.9500 . ?
C11 C12 1.525(4) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C15 C16 1.543(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C26 H26A 0.9500 . ?
C26 H26B 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 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
C3 O3 H3 109.5 . . ?
C22 O22 H22 109.5 . . ?
C24 O24 H24 109.5 . . ?
C1S O1S H1S 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C25 C24 122.2(3) . . ?
C26 C25 C27 123.2(3) . . ?
C24 C25 C27 114.6(3) . . ?
O24 C24 C25 113.1(2) . . ?
O24 C24 C23 106.8(2) . . ?
C25 C24 C23 113.3(2) . . ?
O24 C24 H24A 107.8 . . ?
C25 C24 H24A 107.8 . . ?
C23 C24 H24A 107.8 . . ?
C22 C23 C24 112.3(2) . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
O22 C22 C23 111.9(2) . . ?
O22 C22 C20 108.8(2) . . ?
C23 C22 C20 111.9(2) . . ?
O22 C22 H22A 108.0 . . ?
C23 C22 H22A 108.0 . . ?
C20 C22 H22A 108.0 . . ?
C22 C20 C21 110.7(2) . . ?
C22 C20 C17 111.9(2) . . ?
C21 C20 C17 111.1(2) . . ?
C22 C20 H20 107.6 . . ?
C21 C20 H20 107.6 . . ?
C17 C20 H20 107.6 . . ?
C13 C17 C20 117.1(2) . . ?
C13 C17 C16 102.4(2) . . ?
C20 C17 C16 112.8(2) . . ?
C13 C17 H17 108.0 . . ?
C20 C17 H17 108.0 . . ?
C16 C17 H17 108.0 . . ?
C12 C13 C18 108.8(2) . . ?
C12 C13 C17 118.1(2) . . ?
C18 C13 C17 109.5(2) . . ?
C12 C13 C14 107.9(2) . . ?
C18 C13 C14 110.6(2) . . ?
C17 C13 C14 101.8(2) . . ?
C8 C14 C15 116.9(2) . . ?
C8 C14 C13 110.7(2) . . ?
C15 C14 C13 102.4(2) . . ?
C8 C14 C30 106.2(2) . . ?
C15 C14 C30 108.3(2) . . ?
C13 C14 C30 112.5(2) . . ?
C7 C8 C9 122.2(3) . . ?
C7 C8 C14 122.3(2) . . ?
C9 C8 C14 115.2(2) . . ?
C11 C9 C8 121.3(3) . . ?
C11 C9 C10 121.1(2) . . ?
C8 C9 C10 117.2(2) . . ?
C1 C10 C19 110.1(2) . . ?
C1 C10 C9 110.8(2) . . ?
C19 C10 C9 105.6(2) . . ?
C1 C10 C5 109.1(2) . . ?
C19 C10 C5 113.9(2) . . ?
C9 C10 C5 107.3(2) . . ?
C2 C1 C10 113.1(2) . . ?
C2 C1 H1A 109.0 . . ?
C10 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C10 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 C1 111.7(2) . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
O3 C3 C2 110.7(2) . . ?
O3 C3 C4 109.2(2) . . ?
C2 C3 C4 112.8(2) . . ?
O3 C3 H3A 108.0 . . ?
C2 C3 H3A 108.0 . . ?
C4 C3 H3A 108.0 . . ?
C6 C5 C10 110.4(2) . . ?
C6 C5 C4 112.6(2) . . ?
C10 C5 C4 117.2(2) . . ?
C6 C5 H5 105.1 . . ?
C10 C5 H5 105.1 . . ?
C4 C5 H5 105.1 . . ?
C29 C4 C28 107.5(2) . . ?
C29 C4 C3 110.3(2) . . ?
C28 C4 C3 107.8(2) . . ?
C29 C4 C5 114.8(2) . . ?
C28 C4 C5 108.5(2) . . ?
C3 C4 C5 107.8(2) . . ?
C4 C29 H29A 109.5 . . ?
C4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C4 C28 H28A 109.5 . . ?
C4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C6 C5 110.3(2) . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C6 123.6(3) . . ?
C8 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
C9 C11 C12 124.4(2) . . ?
C9 C11 H11 117.8 . . ?
C12 C11 H11 117.8 . . ?
C11 C12 C13 110.5(2) . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C15 C16 103.7(2) . . ?
C14 C15 H15A 111.0 . . ?
C16 C15 H15A 111.0 . . ?
C14 C15 H15B 111.0 . . ?
C16 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
C15 C16 C17 108.0(2) . . ?
C15 C16 H16A 110.1 . . ?
C17 C16 H16A 110.1 . . ?
C15 C16 H16B 110.1 . . ?
C17 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C25 C26 H26A 120.0 . . ?
C25 C26 H26B 120.0 . . ?
H26A C26 H26B 120.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 C25 C24 O24 13.7(4) . . . . ?
C27 C25 C24 O24 -165.7(2) . . . . ?
C26 C25 C24 C23 -107.9(3) . . . . ?
C27 C25 C24 C23 72.7(3) . . . . ?
O24 C24 C23 C22 84.3(3) . . . . ?
C25 C24 C23 C22 -150.6(2) . . . . ?
C24 C23 C22 O22 -155.8(2) . . . . ?
C24 C23 C22 C20 81.8(3) . . . . ?
O22 C22 C20 C21 -52.8(3) . . . . ?
C23 C22 C20 C21 71.4(3) . . . . ?
O22 C22 C20 C17 71.8(3) . . . . ?
C23 C22 C20 C17 -164.0(2) . . . . ?
C22 C20 C17 C13 172.5(2) . . . . ?
C21 C20 C17 C13 -63.1(3) . . . . ?
C22 C20 C17 C16 54.0(3) . . . . ?
C21 C20 C17 C16 178.4(2) . . . . ?
C20 C17 C13 C12 79.7(3) . . . . ?
C16 C17 C13 C12 -156.4(2) . . . . ?
C20 C17 C13 C18 -45.5(3) . . . . ?
C16 C17 C13 C18 78.4(2) . . . . ?
C20 C17 C13 C14 -162.5(2) . . . . ?
C16 C17 C13 C14 -38.7(2) . . . . ?
C12 C13 C14 C8 -62.6(3) . . . . ?
C18 C13 C14 C8 56.2(3) . . . . ?
C17 C13 C14 C8 172.5(2) . . . . ?
C12 C13 C14 C15 172.1(2) . . . . ?
C18 C13 C14 C15 -69.1(3) . . . . ?
C17 C13 C14 C15 47.2(2) . . . . ?
C12 C13 C14 C30 56.0(3) . . . . ?
C18 C13 C14 C30 174.8(2) . . . . ?
C17 C13 C14 C30 -68.9(3) . . . . ?
C15 C14 C8 C7 -27.9(4) . . . . ?
C13 C14 C8 C7 -144.5(3) . . . . ?
C30 C14 C8 C7 93.1(3) . . . . ?
C15 C14 C8 C9 157.9(2) . . . . ?
C13 C14 C8 C9 41.3(3) . . . . ?
C30 C14 C8 C9 -81.1(3) . . . . ?
C7 C8 C9 C11 178.0(3) . . . . ?
C14 C8 C9 C11 -7.8(4) . . . . ?
C7 C8 C9 C10 5.3(4) . . . . ?
C14 C8 C9 C10 179.6(2) . . . . ?
C11 C9 C10 C1 31.8(3) . . . . ?
C8 C9 C10 C1 -155.5(2) . . . . ?
C11 C9 C10 C19 -87.4(3) . . . . ?
C8 C9 C10 C19 85.3(3) . . . . ?
C11 C9 C10 C5 150.7(2) . . . . ?
C8 C9 C10 C5 -36.6(3) . . . . ?
C19 C10 C1 C2 -75.2(3) . . . . ?
C9 C10 C1 C2 168.3(2) . . . . ?
C5 C10 C1 C2 50.4(3) . . . . ?
C10 C1 C2 C3 -57.5(3) . . . . ?
C1 C2 C3 O3 -178.1(2) . . . . ?
C1 C2 C3 C4 59.1(3) . . . . ?
C1 C10 C5 C6 -179.7(2) . . . . ?
C19 C10 C5 C6 -56.3(3) . . . . ?
C9 C10 C5 C6 60.2(3) . . . . ?
C1 C10 C5 C4 -48.9(3) . . . . ?
C19 C10 C5 C4 74.5(3) . . . . ?
C9 C10 C5 C4 -169.0(2) . . . . ?
O3 C3 C4 C29 -51.0(3) . . . . ?
C2 C3 C4 C29 72.6(3) . . . . ?
O3 C3 C4 C28 66.1(3) . . . . ?
C2 C3 C4 C28 -170.3(2) . . . . ?
O3 C3 C4 C5 -177.0(2) . . . . ?
C2 C3 C4 C5 -53.4(3) . . . . ?
C6 C5 C4 C29 56.4(3) . . . . ?
C10 C5 C4 C29 -73.3(3) . . . . ?
C6 C5 C4 C28 -63.8(3) . . . . ?
C10 C5 C4 C28 166.4(2) . . . . ?
C6 C5 C4 C3 179.7(2) . . . . ?
C10 C5 C4 C3 50.0(3) . . . . ?
C10 C5 C6 C7 -52.7(3) . . . . ?
C4 C5 C6 C7 174.2(2) . . . . ?
C9 C8 C7 C6 3.9(4) . . . . ?
C14 C8 C7 C6 -169.9(3) . . . . ?
C5 C6 C7 C8 20.4(4) . . . . ?
C8 C9 C11 C12 -4.0(4) . . . . ?
C10 C9 C11 C12 168.4(2) . . . . ?
C9 C11 C12 C13 -18.7(4) . . . . ?
C18 C13 C12 C11 -69.9(3) . . . . ?
C17 C13 C12 C11 164.5(2) . . . . ?
C14 C13 C12 C11 50.0(3) . . . . ?
C8 C14 C15 C16 -157.3(2) . . . . ?
C13 C14 C15 C16 -36.2(3) . . . . ?
C30 C14 C15 C16 82.9(3) . . . . ?
C14 C15 C16 C17 12.1(3) . . . . ?
C13 C17 C16 C15 16.7(3) . . . . ?
C20 C17 C16 C15 143.5(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O24 0.84 1.89 2.692(3) 159.7 2_755
O22 H22 O1S 0.84 2.21 3.008(3) 157.9 1_654
O24 H24 O1S 0.84 2.01 2.695(3) 138.2 1_554
O1S H1S O3 0.84 1.86 2.681(3) 164.6 2_646

_diffrn_measured_fraction_theta_max 0.910
_diffrn_reflns_theta_full        69.25
_diffrn_measured_fraction_theta_full 0.910
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.073
